From 0310563cde3e5279ef2c15f48e54ff658e1b33dc Mon Sep 17 00:00:00 2001 From: Carolin Huber Date: Tue, 28 Jul 2026 14:45:57 +0200 Subject: [PATCH] Eawag spectra 2026 --- Eawag/MSBNK-Eawag-EQ00273251.txt | 43 ++++++ Eawag/MSBNK-Eawag-EQ00273252.txt | 43 ++++++ Eawag/MSBNK-Eawag-EQ00273253.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ00273254.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ00273255.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ00273351.txt | 43 ++++++ Eawag/MSBNK-Eawag-EQ00273352.txt | 47 ++++++ Eawag/MSBNK-Eawag-EQ00273353.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ00273354.txt | 61 ++++++++ Eawag/MSBNK-Eawag-EQ00309201.txt | 44 ++++++ Eawag/MSBNK-Eawag-EQ00309202.txt | 46 ++++++ Eawag/MSBNK-Eawag-EQ00309203.txt | 52 +++++++ Eawag/MSBNK-Eawag-EQ00309204.txt | 58 ++++++++ Eawag/MSBNK-Eawag-EQ00309205.txt | 64 ++++++++ Eawag/MSBNK-Eawag-EQ00309206.txt | 58 ++++++++ Eawag/MSBNK-Eawag-EQ00309207.txt | 58 ++++++++ Eawag/MSBNK-Eawag-EQ00309208.txt | 64 ++++++++ Eawag/MSBNK-Eawag-EQ00309209.txt | 62 ++++++++ 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Eawag/MSBNK-Eawag-EQ01182855.txt | 67 +++++++++ Eawag/MSBNK-Eawag-EQ01182856.txt | 65 ++++++++ Eawag/MSBNK-Eawag-EQ01182857.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01182858.txt | 51 +++++++ Eawag/MSBNK-Eawag-EQ01182859.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01183301.txt | 43 ++++++ Eawag/MSBNK-Eawag-EQ01183302.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01183303.txt | 63 ++++++++ Eawag/MSBNK-Eawag-EQ01183304.txt | 71 +++++++++ Eawag/MSBNK-Eawag-EQ01183305.txt | 81 ++++++++++ Eawag/MSBNK-Eawag-EQ01183306.txt | 81 ++++++++++ Eawag/MSBNK-Eawag-EQ01183307.txt | 75 ++++++++++ Eawag/MSBNK-Eawag-EQ01183308.txt | 75 ++++++++++ Eawag/MSBNK-Eawag-EQ01183309.txt | 67 +++++++++ Eawag/MSBNK-Eawag-EQ01183501.txt | 45 ++++++ Eawag/MSBNK-Eawag-EQ01183502.txt | 51 +++++++ Eawag/MSBNK-Eawag-EQ01183503.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01183504.txt | 67 +++++++++ Eawag/MSBNK-Eawag-EQ01183505.txt | 71 +++++++++ Eawag/MSBNK-Eawag-EQ01183506.txt | 79 ++++++++++ Eawag/MSBNK-Eawag-EQ01183507.txt | 91 ++++++++++++ Eawag/MSBNK-Eawag-EQ01183508.txt | 101 +++++++++++++ Eawag/MSBNK-Eawag-EQ01183509.txt | 91 ++++++++++++ Eawag/MSBNK-Eawag-EQ01184301.txt | 43 ++++++ Eawag/MSBNK-Eawag-EQ01184302.txt | 45 ++++++ Eawag/MSBNK-Eawag-EQ01184303.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01184304.txt | 51 +++++++ Eawag/MSBNK-Eawag-EQ01184601.txt | 47 ++++++ Eawag/MSBNK-Eawag-EQ01184602.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01184603.txt | 53 +++++++ Eawag/MSBNK-Eawag-EQ01184604.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01184605.txt | 51 +++++++ Eawag/MSBNK-Eawag-EQ01184606.txt | 53 +++++++ Eawag/MSBNK-Eawag-EQ01184651.txt | 69 +++++++++ Eawag/MSBNK-Eawag-EQ01184652.txt | 81 ++++++++++ Eawag/MSBNK-Eawag-EQ01184653.txt | 83 +++++++++++ Eawag/MSBNK-Eawag-EQ01184654.txt | 73 +++++++++ Eawag/MSBNK-Eawag-EQ01184655.txt | 61 ++++++++ Eawag/MSBNK-Eawag-EQ01184656.txt | 51 +++++++ Eawag/MSBNK-Eawag-EQ01184657.txt | 47 ++++++ Eawag/MSBNK-Eawag-EQ01184658.txt | 45 ++++++ Eawag/MSBNK-Eawag-EQ01184659.txt | 47 ++++++ 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+++++++++ Eawag/MSBNK-Eawag-EQ01184853.txt | 70 +++++++++ Eawag/MSBNK-Eawag-EQ01184854.txt | 56 +++++++ Eawag/MSBNK-Eawag-EQ01184855.txt | 56 +++++++ Eawag/MSBNK-Eawag-EQ01184856.txt | 52 +++++++ Eawag/MSBNK-Eawag-EQ01184857.txt | 50 +++++++ Eawag/MSBNK-Eawag-EQ01184858.txt | 48 ++++++ Eawag/MSBNK-Eawag-EQ01184859.txt | 46 ++++++ Eawag/MSBNK-Eawag-EQ01184901.txt | 51 +++++++ Eawag/MSBNK-Eawag-EQ01184902.txt | 59 ++++++++ Eawag/MSBNK-Eawag-EQ01184903.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01184904.txt | 61 ++++++++ Eawag/MSBNK-Eawag-EQ01184905.txt | 75 ++++++++++ Eawag/MSBNK-Eawag-EQ01184906.txt | 101 +++++++++++++ Eawag/MSBNK-Eawag-EQ01184907.txt | 115 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01184908.txt | 115 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01184909.txt | 109 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01184951.txt | 53 +++++++ Eawag/MSBNK-Eawag-EQ01184952.txt | 63 ++++++++ Eawag/MSBNK-Eawag-EQ01184953.txt | 73 +++++++++ Eawag/MSBNK-Eawag-EQ01184954.txt | 67 +++++++++ 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++++++ Eawag/MSBNK-Eawag-EQ01188102.txt | 63 ++++++++ Eawag/MSBNK-Eawag-EQ01188103.txt | 83 +++++++++++ Eawag/MSBNK-Eawag-EQ01188104.txt | 113 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01188105.txt | 131 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01188106.txt | 147 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01188107.txt | 141 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01188108.txt | 129 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01188109.txt | 105 +++++++++++++ Eawag/MSBNK-Eawag-EQ01188151.txt | 45 ++++++ Eawag/MSBNK-Eawag-EQ01188152.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01188153.txt | 67 +++++++++ Eawag/MSBNK-Eawag-EQ01188154.txt | 73 +++++++++ Eawag/MSBNK-Eawag-EQ01188155.txt | 71 +++++++++ Eawag/MSBNK-Eawag-EQ01188156.txt | 67 +++++++++ Eawag/MSBNK-Eawag-EQ01188157.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01188158.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01188159.txt | 53 +++++++ Eawag/MSBNK-Eawag-EQ01199701.txt | 47 ++++++ Eawag/MSBNK-Eawag-EQ01199702.txt | 55 +++++++ Eawag/MSBNK-Eawag-EQ01199703.txt | 59 ++++++++ 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| 49 ++++++ Eawag/MSBNK-Eawag-EQ01200851.txt | 61 ++++++++ Eawag/MSBNK-Eawag-EQ01200852.txt | 79 ++++++++++ Eawag/MSBNK-Eawag-EQ01200853.txt | 79 ++++++++++ Eawag/MSBNK-Eawag-EQ01200854.txt | 75 ++++++++++ Eawag/MSBNK-Eawag-EQ01200855.txt | 59 ++++++++ Eawag/MSBNK-Eawag-EQ01200856.txt | 57 +++++++ Eawag/MSBNK-Eawag-EQ01200857.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01200858.txt | 47 ++++++ Eawag/MSBNK-Eawag-EQ01200859.txt | 45 ++++++ Eawag/MSBNK-Eawag-EQ01200901.txt | 47 ++++++ Eawag/MSBNK-Eawag-EQ01200902.txt | 59 ++++++++ Eawag/MSBNK-Eawag-EQ01200903.txt | 57 +++++++ Eawag/MSBNK-Eawag-EQ01200904.txt | 53 +++++++ Eawag/MSBNK-Eawag-EQ01200905.txt | 53 +++++++ Eawag/MSBNK-Eawag-EQ01200906.txt | 53 +++++++ Eawag/MSBNK-Eawag-EQ01200907.txt | 49 ++++++ Eawag/MSBNK-Eawag-EQ01200908.txt | 45 ++++++ Eawag/MSBNK-Eawag-EQ01200909.txt | 47 ++++++ Eawag/MSBNK-Eawag-EQ01207001.txt | 45 ++++++ Eawag/MSBNK-Eawag-EQ01207002.txt | 63 ++++++++ Eawag/MSBNK-Eawag-EQ01207003.txt | 109 ++++++++++++++ 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@@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ00273251 +RECORD_TITLE: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2732 +CH$NAME: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H2F12O2 +CH$EXACT_MASS: 357.9863172 +CH$SMILES: C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22) +CH$LINK: PUBCHEM CID:85976247 +CH$LINK: INCHIKEY BKOBFLVYTXYFQZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.020 min +MS$FOCUSED_ION: BASE_PEAK 356.979 +MS$FOCUSED_ION: PRECURSOR_M/Z 356.979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-e13918b85a5b7bb441c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 292.9831 C7F11- 2 292.983 0.5 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 292.9831 4055537.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00273252.txt b/Eawag/MSBNK-Eawag-EQ00273252.txt new file mode 100644 index 00000000000..c98212ee24e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00273252.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ00273252 +RECORD_TITLE: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2732 +CH$NAME: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H2F12O2 +CH$EXACT_MASS: 357.9863172 +CH$SMILES: C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22) +CH$LINK: PUBCHEM CID:85976247 +CH$LINK: INCHIKEY BKOBFLVYTXYFQZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.020 min +MS$FOCUSED_ION: BASE_PEAK 356.979 +MS$FOCUSED_ION: PRECURSOR_M/Z 356.979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-e13918b85a5b7bb441c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 292.9831 C7F11- 2 292.983 0.39 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 292.9831 3756035.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00273253.txt b/Eawag/MSBNK-Eawag-EQ00273253.txt new file mode 100644 index 00000000000..70d42372127 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00273253.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00273253 +RECORD_TITLE: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2732 +CH$NAME: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H2F12O2 +CH$EXACT_MASS: 357.9863172 +CH$SMILES: C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22) +CH$LINK: PUBCHEM CID:85976247 +CH$LINK: INCHIKEY BKOBFLVYTXYFQZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.020 min +MS$FOCUSED_ION: BASE_PEAK 356.979 +MS$FOCUSED_ION: PRECURSOR_M/Z 356.979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-52427c9e65696daf6e96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.9957 C3F3- 1 92.9958 -0.48 + 142.9923 C4F5- 1 142.9926 -1.59 + 242.986 C6F9- 1 242.9862 -0.57 + 292.983 C7F11- 2 292.983 -0.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 92.9957 25934.1 9 + 142.9923 40881 14 + 242.986 119462.7 43 + 292.983 2766846.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00273254.txt b/Eawag/MSBNK-Eawag-EQ00273254.txt new file mode 100644 index 00000000000..81ea9cd615a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00273254.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00273254 +RECORD_TITLE: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2732 +CH$NAME: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H2F12O2 +CH$EXACT_MASS: 357.9863172 +CH$SMILES: C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22) +CH$LINK: PUBCHEM CID:85976247 +CH$LINK: INCHIKEY BKOBFLVYTXYFQZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.020 min +MS$FOCUSED_ION: BASE_PEAK 356.979 +MS$FOCUSED_ION: PRECURSOR_M/Z 356.979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1090000000-ba7bac818841d3737375 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.16 + 92.9957 C3F3- 1 92.9958 -0.81 + 118.9923 C2F5- 1 118.9926 -1.84 + 142.9926 C4F5- 1 142.9926 -0.09 + 192.9898 C5F7- 2 192.9894 2.36 + 242.986 C6F9- 1 242.9862 -0.7 + 292.9829 C7F11- 2 292.983 -0.13 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 68.9957 30479.4 37 + 92.9957 98793.6 120 + 118.9923 18445.7 22 + 142.9926 69190.6 84 + 192.9898 10445.9 12 + 242.986 261526.6 319 + 292.9829 817584.7 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00273255.txt b/Eawag/MSBNK-Eawag-EQ00273255.txt new file mode 100644 index 00000000000..a761792edf8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00273255.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00273255 +RECORD_TITLE: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2732 +CH$NAME: 6:2 Fluorotelomer unsaturated carboxylic acid (6:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H2F12O2 +CH$EXACT_MASS: 357.9863172 +CH$SMILES: C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C8H2F12O2/c9-2(1-3(21)22)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22) +CH$LINK: PUBCHEM CID:85976247 +CH$LINK: INCHIKEY BKOBFLVYTXYFQZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.020 min +MS$FOCUSED_ION: BASE_PEAK 356.979 +MS$FOCUSED_ION: PRECURSOR_M/Z 356.979 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-7390000000-fa0c6a0be0bb016cadce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.17 + 92.9957 C3F3- 1 92.9958 -0.4 + 118.9923 C2F5- 1 118.9926 -1.91 + 142.9926 C4F5- 1 142.9926 0.02 + 192.9891 C5F7- 1 192.9894 -1.2 + 242.9863 C6F9- 2 242.9862 0.43 + 292.9828 C7F11- 2 292.983 -0.65 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 68.9958 34259 211 + 92.9957 147759.8 913 + 118.9923 11212.8 69 + 142.9926 46111.2 284 + 192.9891 24027.6 148 + 242.9863 161634.3 999 + 292.9828 64005.3 395 +// diff --git a/Eawag/MSBNK-Eawag-EQ00273351.txt b/Eawag/MSBNK-Eawag-EQ00273351.txt new file mode 100644 index 00000000000..d19b172e120 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00273351.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ00273351 +RECORD_TITLE: 8:2 Fluorotelomer unsaturated carboxylic acid (8:2 FTUCA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2733 +CH$NAME: 8:2 Fluorotelomer unsaturated carboxylic acid (8:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H2F16O2 +CH$EXACT_MASS: 457.9799299 +CH$SMILES: C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28) +CH$LINK: PUBCHEM CID:71404795 +CH$LINK: INCHIKEY WHZXTVOEGZRRJM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-487 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.283 min +MS$FOCUSED_ION: BASE_PEAK 456.9725 +MS$FOCUSED_ION: PRECURSOR_M/Z 456.9727 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-5d6a60525a86336e40b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 392.9768 C9F15- 2 392.9766 0.62 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 392.9768 435467072 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00273352.txt b/Eawag/MSBNK-Eawag-EQ00273352.txt new file mode 100644 index 00000000000..3a673c3cd87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00273352.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00273352 +RECORD_TITLE: 8:2 Fluorotelomer unsaturated carboxylic acid (8:2 FTUCA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2733 +CH$NAME: 8:2 Fluorotelomer unsaturated carboxylic acid (8:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H2F16O2 +CH$EXACT_MASS: 457.9799299 +CH$SMILES: C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28) +CH$LINK: PUBCHEM CID:71404795 +CH$LINK: INCHIKEY WHZXTVOEGZRRJM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-487 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.283 min +MS$FOCUSED_ION: BASE_PEAK 456.9725 +MS$FOCUSED_ION: PRECURSOR_M/Z 456.9727 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-9bf59f1fdfb19781c1b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.9893 C5F7- 1 192.9894 -0.41 + 242.9861 C6F9- 2 242.9862 -0.13 + 392.9768 C9F15- 2 392.9766 0.54 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 192.9893 574659.7 2 + 242.9861 3311094.2 11 + 392.9768 283806304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00273353.txt b/Eawag/MSBNK-Eawag-EQ00273353.txt new file mode 100644 index 00000000000..1bdb299e254 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00273353.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00273353 +RECORD_TITLE: 8:2 Fluorotelomer unsaturated carboxylic acid (8:2 FTUCA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2733 +CH$NAME: 8:2 Fluorotelomer unsaturated carboxylic acid (8:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H2F16O2 +CH$EXACT_MASS: 457.9799299 +CH$SMILES: C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28) +CH$LINK: PUBCHEM CID:71404795 +CH$LINK: INCHIKEY WHZXTVOEGZRRJM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-487 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.283 min +MS$FOCUSED_ION: BASE_PEAK 456.9725 +MS$FOCUSED_ION: PRECURSOR_M/Z 456.9727 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-4dff58b46bd07300fd76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.49 + 92.9957 C3F3- 1 92.9958 -0.4 + 118.9926 C2F5- 1 118.9926 0.02 + 168.9896 C3F7- 1 168.9894 1.43 + 192.9896 C5F7- 2 192.9894 1.41 + 242.9864 C6F9- 2 242.9862 1.06 + 392.9769 C9F15- 2 392.9766 0.78 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 68.9957 2419910 18 + 92.9957 1369947.1 10 + 118.9926 4000341.2 30 + 168.9896 1339097.8 10 + 192.9896 3625566.8 27 + 242.9864 4664201 35 + 392.9769 132805808 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00273354.txt b/Eawag/MSBNK-Eawag-EQ00273354.txt new file mode 100644 index 00000000000..e649a88cdee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00273354.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ00273354 +RECORD_TITLE: 8:2 Fluorotelomer unsaturated carboxylic acid (8:2 FTUCA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 2733 +CH$NAME: 8:2 Fluorotelomer unsaturated carboxylic acid (8:2 FTUCA) +CH$NAME: 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluorodec-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H2F16O2 +CH$EXACT_MASS: 457.9799299 +CH$SMILES: C(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C(=O)O +CH$IUPAC: InChI=1S/C10H2F16O2/c11-2(1-3(27)28)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28) +CH$LINK: PUBCHEM CID:71404795 +CH$LINK: INCHIKEY WHZXTVOEGZRRJM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-487 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.283 min +MS$FOCUSED_ION: BASE_PEAK 456.9725 +MS$FOCUSED_ION: PRECURSOR_M/Z 456.9727 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-3509000000-cef5db983ccb5b157d7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.27 + 73.9973 C3F2- 1 73.9974 -1.25 + 92.9958 C3F3- 1 92.9958 0.09 + 118.9926 C2F5- 1 118.9926 0.53 + 142.9929 C4F5- 1 142.9926 2.47 + 168.9894 C3F7- 1 168.9894 0.07 + 192.9891 C5F7- 1 192.9894 -1.52 + 204.9897 C3HF8O- 2 204.9905 -4 + 342.9801 C8F13- 2 342.9798 0.76 + 392.9767 C9F15- 2 392.9766 0.39 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 68.9957 4137919.8 253 + 73.9973 568134.4 34 + 92.9958 5866544 359 + 118.9926 8313413 508 + 142.9929 1549905.5 94 + 168.9894 3939285 241 + 192.9891 2619088.2 160 + 204.9897 1163397.4 71 + 342.9801 10763163 658 + 392.9767 16319539 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309201.txt b/Eawag/MSBNK-Eawag-EQ00309201.txt new file mode 100644 index 00000000000..377ca0bdb47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309201.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00309201 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-24b7dc777ffac36b1fa1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.0963 C12H12N+ 1 170.0964 -0.74 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 170.0963 14653036 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309202.txt b/Eawag/MSBNK-Eawag-EQ00309202.txt new file mode 100644 index 00000000000..accfa540b13 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309202.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ00309202 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-041d7c3162784e2c334b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0494 C6H6N+ 1 92.0495 -0.44 + 170.0963 C12H12N+ 1 170.0964 -0.83 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 92.0494 116696.2 8 + 170.0963 14409189 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309203.txt b/Eawag/MSBNK-Eawag-EQ00309203.txt new file mode 100644 index 00000000000..a8e300323fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309203.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00309203 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-1900000000-76df48479bf8cccb3661 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0495 C6H6N+ 1 92.0495 -0.27 + 93.0573 C6H7N+ 1 93.0573 -0.04 + 143.0856 C11H11+ 1 143.0855 0.72 + 153.0701 C12H9+ 1 153.0699 1.56 + 170.0964 C12H12N+ 1 170.0964 -0.38 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 92.0495 1101266.6 97 + 93.0573 933251.2 82 + 143.0856 39485.4 3 + 153.0701 79003.7 7 + 170.0964 11253884 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309204.txt b/Eawag/MSBNK-Eawag-EQ00309204.txt new file mode 100644 index 00000000000..c103f066e95 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309204.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00309204 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-9800000000-607b9d3b75f661c61618 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.42 + 92.0494 C6H6N+ 1 92.0495 -0.36 + 93.0573 C6H7N+ 1 93.0573 -0.29 + 128.0618 C10H8+ 1 128.0621 -2 + 143.0858 C11H11+ 1 143.0855 2.11 + 152.062 C12H8+ 1 152.0621 -0.16 + 153.07 C12H9+ 1 153.0699 1.06 + 170.0964 C12H12N+ 1 170.0964 -0.29 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0385 98716.4 19 + 92.0494 2620370 511 + 93.0573 3468613.5 676 + 128.0618 29854.3 5 + 143.0858 63754.3 12 + 152.062 74306.4 14 + 153.07 222250.2 43 + 170.0964 5119274.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309205.txt b/Eawag/MSBNK-Eawag-EQ00309205.txt new file mode 100644 index 00000000000..4e8fda83207 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309205.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00309205 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9100000000-565b354007ffdb00d5cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.07 + 77.0386 C6H5+ 1 77.0386 0.11 + 92.0494 C6H6N+ 1 92.0495 -0.44 + 93.0573 C6H7N+ 1 93.0573 -0.45 + 128.062 C10H8+ 1 128.0621 -0.1 + 143.0854 C11H11+ 1 143.0855 -0.56 + 152.0619 C12H8+ 1 152.0621 -0.96 + 153.0698 C12H9+ 1 153.0699 -0.53 + 155.0728 C11H9N+ 1 155.073 -1.05 + 168.0812 C12H10N+ 1 168.0808 2.4 + 170.0963 C12H12N+ 1 170.0964 -0.47 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 65.0385 351787.8 54 + 77.0386 45145.2 7 + 92.0494 2522100.5 391 + 93.0573 6430352 999 + 128.062 92671.1 14 + 143.0854 63632.6 9 + 152.0619 193975 30 + 153.0698 270430 42 + 155.0728 40308.2 6 + 168.0812 30571.3 4 + 170.0963 1311461.8 203 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309206.txt b/Eawag/MSBNK-Eawag-EQ00309206.txt new file mode 100644 index 00000000000..0abe07bfe6d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309206.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00309206 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-b8c0a39ddcb6a890d88a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.13 + 66.0463 C5H6+ 1 66.0464 -2.13 + 77.0387 C6H5+ 1 77.0386 1.19 + 92.0495 C6H6N+ 1 92.0495 -0.27 + 93.0573 C6H7N+ 1 93.0573 -0.37 + 128.0619 C10H8+ 1 128.0621 -1.29 + 152.0619 C12H8+ 1 152.0621 -0.86 + 170.0963 C12H12N+ 1 170.0964 -0.83 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0386 771734.6 106 + 66.0463 75150.3 10 + 77.0387 68571.8 9 + 92.0495 1724000.5 238 + 93.0573 7223892.5 999 + 128.0619 77618.3 10 + 152.0619 249729.6 34 + 170.0963 255892.9 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309207.txt b/Eawag/MSBNK-Eawag-EQ00309207.txt new file mode 100644 index 00000000000..e7c620c8df8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309207.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ00309207 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-d291f36d75cecb364224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.42 + 65.0385 C5H5+ 1 65.0386 -0.48 + 66.0464 C5H6+ 1 66.0464 -0.51 + 77.0385 C6H5+ 1 77.0386 -1.38 + 92.0494 C6H6N+ 1 92.0495 -0.52 + 93.0573 C6H7N+ 1 93.0573 -0.53 + 128.062 C10H8+ 1 128.0621 -0.33 + 152.0618 C12H8+ 1 152.0621 -1.56 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 51.0229 68401.8 10 + 65.0385 1303306.9 202 + 66.0464 712979.6 110 + 77.0385 110784.2 17 + 92.0494 495156.2 77 + 93.0573 6421700.5 999 + 128.062 47225.3 7 + 152.0618 208795.2 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309208.txt b/Eawag/MSBNK-Eawag-EQ00309208.txt new file mode 100644 index 00000000000..6b65054ff31 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309208.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00309208 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9000000000-de1dff449e669428915f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.22 + 53.0387 C4H5+ 1 53.0386 2.88 + 54.0338 C3H4N+ 1 54.0338 -0.05 + 65.0386 C5H5+ 1 65.0386 -0.25 + 66.0464 C5H6+ 1 66.0464 -0.05 + 67.0417 C4H5N+ 1 67.0417 1.43 + 77.0387 C6H5+ 1 77.0386 1.1 + 78.0338 C5H4N+ 1 78.0338 0.17 + 92.0494 C6H6N+ 1 92.0495 -0.61 + 93.0573 C6H7N+ 1 93.0573 -0.21 + 152.0626 C12H8+ 1 152.0621 3.76 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 51.0229 229490.2 60 + 53.0387 36234.7 9 + 54.0338 88783.1 23 + 65.0386 1194578.6 314 + 66.0464 1758916.4 463 + 67.0417 66873.6 17 + 77.0387 123890.4 32 + 78.0338 57672.6 15 + 92.0494 556526.9 146 + 93.0573 3790697.5 999 + 152.0626 142216 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309209.txt b/Eawag/MSBNK-Eawag-EQ00309209.txt new file mode 100644 index 00000000000..ad5b12d198a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309209.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00309209 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.740 min +MS$FOCUSED_ION: BASE_PEAK 170.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9000000000-78f499e4bb2f7a7b1cc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.15 + 53.0385 C4H5+ 1 53.0386 -1.43 + 54.0338 C3H4N+ 1 54.0338 -1.39 + 65.0386 C5H5+ 1 65.0386 -0.25 + 66.0464 C5H6+ 1 66.0464 -0.28 + 67.0417 C4H5N+ 1 67.0417 1.43 + 77.0386 C6H5+ 1 77.0386 0.6 + 78.0337 C5H4N+ 1 78.0338 -2.08 + 92.0495 C6H6N+ 1 92.0495 0.06 + 93.0573 C6H7N+ 1 93.0573 -0.21 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 51.0229 381244.2 202 + 53.0385 35411.9 18 + 54.0338 154157.8 81 + 65.0386 1174614.6 623 + 66.0464 1883220.9 999 + 67.0417 106525.8 56 + 77.0386 86389.6 45 + 78.0337 117371.4 62 + 92.0495 559813.6 296 + 93.0573 1506683.9 799 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309251.txt b/Eawag/MSBNK-Eawag-EQ00309251.txt new file mode 100644 index 00000000000..8b4928ce043 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309251.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00309251 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.729 min +MS$FOCUSED_ION: BASE_PEAK 122.9695 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0819 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-9a28686a8a0b8f056c88 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0817 C12H10N- 1 168.0819 -0.83 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 168.0817 289464.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00309252.txt b/Eawag/MSBNK-Eawag-EQ00309252.txt new file mode 100644 index 00000000000..f189621d9f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00309252.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ00309252 +RECORD_TITLE: Diphenylamine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3092 +CH$NAME: Diphenylamine +CH$NAME: N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: C=1C=CC(=CC1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H +CH$LINK: CHEBI 4640 +CH$LINK: PUBCHEM CID:11487 +CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.729 min +MS$FOCUSED_ION: BASE_PEAK 122.9695 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0819 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-9a28686a8a0b8f056c88 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0817 C12H10N- 1 168.0819 -1.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 168.0817 259153.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335501.txt b/Eawag/MSBNK-Eawag-EQ00335501.txt new file mode 100644 index 00000000000..6871828ba09 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335501.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ00335501 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-0900000000-7ca63bcaffbf843c27cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0885 C12H11N+ 1 169.0886 -0.49 + 199.0866 C12H11N2O+ 1 199.0866 -0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 169.0885 132864392 999 + 199.0866 72300864 543 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335502.txt b/Eawag/MSBNK-Eawag-EQ00335502.txt new file mode 100644 index 00000000000..f805fecf44c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335502.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ00335502 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-f612e3bf48de6eb8a870 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0464 C5H6+ 1 66.0464 -0.4 + 104.0493 C7H6N+ 1 104.0495 -1.78 + 168.0807 C12H10N+ 1 168.0808 -0.5 + 169.0885 C12H11N+ 1 169.0886 -0.76 + 199.0866 C12H11N2O+ 1 199.0866 -0.15 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 66.0464 3361319 17 + 104.0493 2935773.8 15 + 168.0807 5291635.5 28 + 169.0885 187214224 999 + 199.0866 5556713 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335503.txt b/Eawag/MSBNK-Eawag-EQ00335503.txt new file mode 100644 index 00000000000..f92b4fd8d04 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335503.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ00335503 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2900000000-d44cadb14f83b601266f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0464 C5H6+ 1 66.0464 -0.4 + 104.0494 C7H6N+ 1 104.0495 -0.6 + 168.0807 C12H10N+ 1 168.0808 -0.59 + 169.0885 C12H11N+ 1 169.0886 -0.85 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 66.0464 47173812 363 + 104.0494 19638114 151 + 168.0807 27651520 212 + 169.0885 129784112 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335504.txt b/Eawag/MSBNK-Eawag-EQ00335504.txt new file mode 100644 index 00000000000..d45a8ac9ce2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335504.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ00335504 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9800000000-05507500d16de57f199b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.84 + 66.0464 C5H6+ 1 66.0464 -0.16 + 77.0389 C6H5+ 1 77.0386 3.87 + 104.0495 C7H6N+ 1 104.0495 -0.16 + 143.0732 C10H9N+ 1 143.073 1.92 + 168.0808 C12H10N+ 1 168.0808 0.04 + 169.0886 C12H11N+ 1 169.0886 -0.22 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0385 468828.5 4 + 66.0464 99719864 999 + 77.0389 355802.8 3 + 104.0495 24615312 246 + 143.0732 587288.2 5 + 168.0808 31952108 320 + 169.0886 34416044 344 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335505.txt b/Eawag/MSBNK-Eawag-EQ00335505.txt new file mode 100644 index 00000000000..82ae57d754a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335505.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ00335505 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9300000000-238766ffb5f4f6d1bb00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.01 + 65.0383 C5H5+ 1 65.0386 -3.77 + 66.0464 C5H6+ 1 66.0464 -0.16 + 77.0387 C6H5+ 1 77.0386 1 + 91.0414 C6H5N+ 1 91.0417 -3.3 + 95.0492 C6H7O+ 1 95.0491 0.6 + 104.0495 C7H6N+ 1 104.0495 -0.24 + 105.045 C6H5N2+ 1 105.0447 2.93 + 167.0733 C12H9N+ 1 167.073 2.32 + 168.0807 C12H10N+ 1 168.0808 -0.23 + 169.0887 C12H11N+ 1 169.0886 0.32 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 53.0385 590205.4 4 + 65.0383 1483383.9 11 + 66.0464 125354984 999 + 77.0387 2056433.9 16 + 91.0414 268783.9 2 + 95.0492 1014805.4 8 + 104.0495 16462677 131 + 105.045 663820.8 5 + 167.0733 1813678.2 14 + 168.0807 21958318 174 + 169.0887 5345944 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335506.txt b/Eawag/MSBNK-Eawag-EQ00335506.txt new file mode 100644 index 00000000000..2ca5edaf43f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335506.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ00335506 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-2297684e2e7e5aa8c6f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.37 + 65.0386 C5H5+ 1 65.0386 0.69 + 66.0464 C5H6+ 1 66.0464 0.18 + 77.0385 C6H5+ 1 77.0386 -0.49 + 91.0418 C6H5N+ 1 91.0417 1.23 + 95.0492 C6H7O+ 1 95.0491 0.44 + 104.0494 C7H6N+ 1 104.0495 -0.31 + 105.0449 C6H5N2+ 1 105.0447 1.99 + 143.073 C10H9N+ 1 143.073 0.21 + 167.0732 C12H9N+ 1 167.073 1.77 + 168.0808 C12H10N+ 1 168.0808 -0.05 + 169.0888 C12H11N+ 1 169.0886 1.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0386 1325520.2 10 + 65.0386 3789848.5 30 + 66.0464 122762712 999 + 77.0385 5119716.5 41 + 91.0418 549081.5 4 + 95.0492 2163891.2 17 + 104.0494 7100558 57 + 105.0449 2126008.2 17 + 143.073 281885.4 2 + 167.0732 3530699.8 28 + 168.0808 11943583 97 + 169.0888 972167.7 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335507.txt b/Eawag/MSBNK-Eawag-EQ00335507.txt new file mode 100644 index 00000000000..8cbd814a234 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335507.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00335507 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-28124bd6a94e991fc0c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.22 + 53.0385 C4H5+ 1 53.0386 -1.36 + 65.0386 C5H5+ 1 65.0386 -0.37 + 66.0464 C5H6+ 1 66.0464 -0.4 + 77.0385 C6H5+ 1 77.0386 -0.79 + 95.0491 C6H7O+ 1 95.0491 0.04 + 104.0497 C7H6N+ 1 104.0495 1.89 + 105.0447 C6H5N2+ 1 105.0447 -0.7 + 167.0729 C12H9N+ 1 167.073 -0.33 + 168.081 C12H10N+ 1 168.0808 1.04 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 51.0229 3121865.8 29 + 53.0385 2227275.5 20 + 65.0386 12229266 113 + 66.0464 107215032 999 + 77.0385 10163483 94 + 95.0491 3412829.2 31 + 104.0497 1005322.3 9 + 105.0447 4513128 42 + 167.0729 7391011 68 + 168.081 2998460 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335508.txt b/Eawag/MSBNK-Eawag-EQ00335508.txt new file mode 100644 index 00000000000..030d20dd4bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335508.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00335508 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-6abcecb38a670c3435ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.87 + 51.0229 C4H3+ 1 51.0229 -0.07 + 53.0385 C4H5+ 1 53.0386 -0.64 + 65.0386 C5H5+ 1 65.0386 -0.37 + 66.0464 C5H6+ 1 66.0464 -0.4 + 77.0385 C6H5+ 1 77.0386 -0.79 + 95.0491 C6H7O+ 1 95.0491 -0.04 + 105.0447 C6H5N2+ 1 105.0447 0.03 + 166.0652 C12H8N+ 1 166.0651 0.3 + 167.073 C12H9N+ 1 167.073 0.03 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0151 567097.6 8 + 51.0229 13165466 191 + 53.0385 2163436.8 31 + 65.0386 24769442 359 + 66.0464 68858648 999 + 77.0385 12054432 174 + 95.0491 3724679.8 54 + 105.0447 3559247.2 51 + 166.0652 1220911.8 17 + 167.073 4525710.5 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ00335509.txt b/Eawag/MSBNK-Eawag-EQ00335509.txt new file mode 100644 index 00000000000..b6cf153daed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00335509.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ00335509 +RECORD_TITLE: N-nitrosodiphenylamine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3355 +CH$NAME: N-nitrosodiphenylamine +CH$NAME: N,N-diphenylnitrous amide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O +CH$EXACT_MASS: 198.07931294 +CH$SMILES: O=NN(C=1C=CC=CC1)C=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H +CH$LINK: CHEBI 34875 +CH$LINK: PUBCHEM CID:6838 +CH$LINK: INCHIKEY UBUCNCOMADRQHX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-224 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.512 min +MS$FOCUSED_ION: BASE_PEAK 199.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-f28e13ec0beb097135ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.96 + 51.0229 C4H3+ 1 51.0229 0 + 53.0386 C4H5+ 1 53.0386 -0.28 + 63.023 C5H3+ 1 63.0229 1.29 + 65.0386 C5H5+ 1 65.0386 -0.13 + 66.0464 C5H6+ 1 66.0464 -0.16 + 77.0385 C6H5+ 1 77.0386 -0.69 + 95.049 C6H7O+ 1 95.0491 -1.41 + 115.0541 C9H7+ 1 115.0542 -1.34 + 167.0734 C12H9N+ 1 167.073 2.68 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0151 1713254.6 63 + 51.0229 22161282 816 + 53.0386 1732067.1 63 + 63.023 478332.6 17 + 65.0386 22052530 812 + 66.0464 27114936 999 + 77.0385 5288147.5 194 + 95.049 2052986.6 75 + 115.0541 801488.6 29 + 167.0734 973641.5 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348401.txt b/Eawag/MSBNK-Eawag-EQ00348401.txt new file mode 100644 index 00000000000..20b059c1819 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348401.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00348401 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-54f8871d7d006a3b9628 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 190.0474 C8H7F3NO+ 2 190.0474 -0.15 + 208.0136 C8H6ClF3N+ 2 208.0135 0.35 + 379.0435 C16H10ClF6N2+ 1 379.0431 0.99 + 397.0535 C16H12ClF6N2O+ 1 397.0537 -0.58 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 190.0474 2617068 5 + 208.0136 13144493 28 + 379.0435 2264511 4 + 397.0535 455194688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348402.txt b/Eawag/MSBNK-Eawag-EQ00348402.txt new file mode 100644 index 00000000000..9cbe6551489 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348402.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00348402 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-0893000000-432ece3e6088e73df427 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.0411 C8H6F2NO+ 2 170.0412 -0.46 + 173.0207 C8H4F3O+ 2 173.0209 -0.83 + 190.0473 C8H7F3NO+ 2 190.0474 -0.87 + 208.0134 C8H6ClF3N+ 2 208.0135 -0.82 + 397.0535 C16H12ClF6N2O+ 1 397.0537 -0.43 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 170.0411 20623122 103 + 173.0207 141138640 707 + 190.0473 24068024 120 + 208.0134 199284480 999 + 397.0535 79381880 397 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348403.txt b/Eawag/MSBNK-Eawag-EQ00348403.txt new file mode 100644 index 00000000000..b1cfc454361 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348403.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00348403 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-0940000000-f4644e54de6300e8a09b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0288 C8H4NO+ 3 130.0287 0.7 + 145.0258 C7H4F3+ 1 145.026 -1.19 + 150.0349 F6H6NO+ 3 150.0348 0.59 + 170.0411 C8H6F2NO+ 2 170.0412 -0.37 + 173.0208 C8H4F3O+ 2 173.0209 -0.48 + 208.0135 C8H6ClF3N+ 2 208.0135 -0.31 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 130.0288 4243166.5 14 + 145.0258 4858820.5 16 + 150.0349 5438553.5 18 + 170.0411 20477726 67 + 173.0208 300915744 999 + 208.0135 178414128 592 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348404.txt b/Eawag/MSBNK-Eawag-EQ00348404.txt new file mode 100644 index 00000000000..8d3de875c92 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348404.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00348404 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0930000000-9a100d76c70260880b34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0287 C8H4NO+ 3 130.0287 -0.01 + 145.0259 C7H4F3+ 1 145.026 -0.24 + 150.0348 F6H6NO+ 3 150.0348 -0.02 + 172.0373 C8H5F3N+ 2 172.0369 2.49 + 173.0209 C8H4F3O+ 2 173.0209 -0.13 + 208.0136 C8H6ClF3N+ 2 208.0135 0.06 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 130.0287 11262293 43 + 145.0259 55470180 216 + 150.0348 5275177.5 20 + 172.0373 5429453.5 21 + 173.0209 256307040 999 + 208.0136 117488240 457 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348405.txt b/Eawag/MSBNK-Eawag-EQ00348405.txt new file mode 100644 index 00000000000..8ae45082c24 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348405.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00348405 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-0910000000-e108fc2d8dac9d193185 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0287 C8H4NO+ 3 130.0287 -0.12 + 130.0399 C4H6F4+ 1 130.04 -0.58 + 145.0259 C7H4F3+ 1 145.026 -0.35 + 152.0305 C8H4F2N+ 1 152.0306 -0.95 + 172.0371 C8H5F3N+ 1 172.0369 1.24 + 173.0209 C8H4F3O+ 2 173.0209 -0.04 + 208.0135 C8H6ClF3N+ 2 208.0135 -0.23 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 130.0287 11681193 61 + 130.0399 1637363.9 8 + 145.0259 190132864 999 + 152.0305 4742750 24 + 172.0371 21840452 114 + 173.0209 143684912 754 + 208.0135 65638172 344 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348406.txt b/Eawag/MSBNK-Eawag-EQ00348406.txt new file mode 100644 index 00000000000..c1128bee4f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348406.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ00348406 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-566c081b1c2412682ea4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9946 CF3+ 1 68.9947 -0.49 + 95.0292 C6H4F+ 1 95.0292 0.23 + 113.0394 C6H6FO+ 1 113.0397 -3.1 + 123.0352 C6H4FN2+ 1 123.0353 -0.84 + 125.0199 C7H3F2+ 1 125.0197 1.47 + 130.0403 C4H6F4+ 1 130.04 1.88 + 145.0259 C7H4F3+ 1 145.026 -0.56 + 152.0306 C8H4F2N+ 1 152.0306 -0.34 + 164.032 C6H5F3NO+ 2 164.0318 1.36 + 172.0369 C8H5F3N+ 1 172.0369 0.09 + 173.0209 C8H4F3O+ 2 173.0209 -0.04 + 208.0135 C8H6ClF3N+ 2 208.0135 -0.01 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 68.9946 1533158.8 4 + 95.0292 1424590.9 4 + 113.0394 2428397.5 7 + 123.0352 5187074.5 16 + 125.0199 4915899.5 15 + 130.0403 2303202.2 7 + 145.0259 309173312 999 + 152.0306 11674538 37 + 164.032 3404323.8 11 + 172.0369 25870524 83 + 173.0209 49919620 161 + 208.0135 26249728 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348407.txt b/Eawag/MSBNK-Eawag-EQ00348407.txt new file mode 100644 index 00000000000..43b13ac5fea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348407.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00348407 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1900000000-4af50ec6e0d4a5f084ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.004 CHF2+ 1 51.0041 -1.27 + 51.0229 C4H3+ 1 51.0229 -1.17 + 57.0134 C3H2F+ 1 57.0135 -1.54 + 68.9946 CF3+ 1 68.9947 -0.71 + 71.0292 C4H4F+ 1 71.0292 0.23 + 75.004 C3HF2+ 1 75.0041 -1.27 + 75.0229 C6H3+ 1 75.0229 0.07 + 78.0338 C5H4N+ 1 78.0338 0.2 + 81.0132 C5H2F+ 1 81.0135 -3.77 + 95.0102 C3H2F3+ 1 95.0103 -0.82 + 95.0291 C6H4F+ 1 95.0292 -1.05 + 99.0042 C5HF2+ 1 99.0041 0.74 + 102.0336 C7H4N+ 1 102.0338 -2.18 + 113.0397 C6H6FO+ 2 113.0397 -0.13 + 123.0352 C6H4FN2+ 1 123.0353 -0.65 + 125.0197 C7H3F2+ 1 125.0197 -0.12 + 126.0149 C6H2F2N+ 1 126.015 -0.87 + 130.0289 C8H4NO+ 3 130.0287 0.93 + 130.0401 C4H6F4+ 1 130.04 0.59 + 145.0259 C7H4F3+ 1 145.026 -0.45 + 152.0304 C8H4F2N+ 1 152.0306 -1.75 + 164.0317 C6H5F3NO+ 2 164.0318 -0.32 + 172.0362 C8H5F3N+ 1 172.0369 -3.9 + 173.0209 C8H4F3O+ 2 173.0209 0.23 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 51.004 1367613.5 6 + 51.0229 2723796.8 13 + 57.0134 2436998.2 12 + 68.9946 3138475 15 + 71.0292 1422347.6 7 + 75.004 8372302 42 + 75.0229 14839923 75 + 78.0338 1021190.6 5 + 81.0132 1401567.9 7 + 95.0102 2542861.2 12 + 95.0291 15404912 77 + 99.0042 2316024.2 11 + 102.0336 3326602.8 16 + 113.0397 13236125 66 + 123.0352 37958908 192 + 125.0197 26748994 135 + 126.0149 2586542.5 13 + 130.0289 1506439.1 7 + 130.0401 3414047.5 17 + 145.0259 197455424 999 + 152.0304 6204441.5 31 + 164.0317 4007956.2 20 + 172.0362 4634197 23 + 173.0209 2192419.8 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348408.txt b/Eawag/MSBNK-Eawag-EQ00348408.txt new file mode 100644 index 00000000000..97dd36e7ffa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348408.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ00348408 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-9600000000-9ae4b88828a74cbc9273 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1 + 51.004 CHF2+ 1 51.0041 -0.97 + 51.023 C4H3+ 1 51.0229 1.07 + 53.0022 C3HO+ 1 53.0022 0.42 + 57.0134 C3H2F+ 1 57.0135 -1.2 + 68.9946 CF3+ 1 68.9947 -1.04 + 71.029 C4H4F+ 1 71.0292 -1.49 + 74.0152 C6H2+ 1 74.0151 0.83 + 75.004 C3HF2+ 1 75.0041 -0.55 + 75.0228 C6H3+ 1 75.0229 -1.05 + 76.0181 C5H2N+ 1 76.0182 -0.34 + 76.0307 C6H4+ 1 76.0308 -0.58 + 81.0134 C5H2F+ 1 81.0135 -1.23 + 84.9649 CClF2+ 1 84.9651 -2.88 + 95.0102 C3H2F3+ 1 95.0103 -1.3 + 95.029 C6H4F+ 1 95.0292 -1.21 + 99.0041 C5HF2+ 1 99.0041 0.12 + 102.0339 C7H4N+ 1 102.0338 0.74 + 113.0397 C6H6FO+ 2 113.0397 -0.54 + 119.0102 C5H2F3+ 1 119.0103 -0.6 + 123.0351 C6H4FN2+ 1 123.0353 -1.27 + 125.0197 C7H3F2+ 1 125.0197 -0.24 + 130.0401 C4H6F4+ 1 130.04 0.59 + 145.0258 C7H4F3+ 1 145.026 -0.98 + 152.0305 C8H4F2N+ 1 152.0306 -0.54 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 50.0152 1604591.4 21 + 51.004 7684017.5 101 + 51.023 5912160.5 78 + 53.0022 2272030.8 29 + 57.0134 6201080.5 81 + 68.9946 13833470 182 + 71.029 2560318.2 33 + 74.0152 7708003 101 + 75.004 25363042 334 + 75.0228 75685912 999 + 76.0181 1227438.2 16 + 76.0307 1620492.6 21 + 81.0134 3680703.2 48 + 84.9649 992321.3 13 + 95.0102 4504355.5 59 + 95.029 26771314 353 + 99.0041 5573779 73 + 102.0339 3949271.2 52 + 113.0397 14654644 193 + 119.0102 6543909 86 + 123.0351 45181452 596 + 125.0197 24776526 327 + 130.0401 1893169.1 24 + 145.0258 51438268 678 + 152.0305 1363143 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348409.txt b/Eawag/MSBNK-Eawag-EQ00348409.txt new file mode 100644 index 00000000000..59c7703578d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348409.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00348409 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.073 min +MS$FOCUSED_ION: BASE_PEAK 397.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9100000000-1bd778fb759e7e2c7226 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.99 + 51.0041 CHF2+ 1 51.0041 -0.52 + 51.0228 C4H3+ 1 51.0229 -1.92 + 53.0021 C3HO+ 1 53.0022 -1.88 + 57.0135 C3H2F+ 1 57.0135 -0.2 + 63.0231 C5H3+ 1 63.0229 2.96 + 68.9946 CF3+ 1 68.9947 -0.38 + 71.0292 C4H4F+ 1 71.0292 0.56 + 74.0151 C6H2+ 1 74.0151 -0.51 + 75.0041 C3HF2+ 1 75.0041 -0.05 + 75.0229 C6H3+ 1 75.0229 -0.74 + 76.0181 C5H2N+ 1 76.0182 -0.44 + 76.0306 C6H4+ 1 76.0308 -1.78 + 81.0136 C5H2F+ 1 81.0135 1.32 + 84.9652 CClF2+ 1 84.9651 1.16 + 95.0105 C3H2F3+ 1 95.0103 2.31 + 95.029 C6H4F+ 1 95.0292 -1.13 + 99.0039 C5HF2+ 1 99.0041 -1.96 + 108.9652 C3ClF2+ 1 108.9651 1.17 + 113.0395 C6H6FO+ 1 113.0397 -2.22 + 119.0103 C5H2F3+ 1 119.0103 -0.21 + 123.0352 C6H4FN2+ 1 123.0353 -0.65 + 125.0197 C7H3F2+ 1 125.0197 -0.12 + 145.0259 C7H4F3+ 1 145.026 -0.56 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0152 3776633.5 29 + 51.0041 10204687 80 + 51.0228 3767347.8 29 + 53.0021 2407216.5 18 + 57.0135 8693604 68 + 63.0231 1097913.6 8 + 68.9946 19686520 154 + 71.0292 1237544.5 9 + 74.0151 34798100 273 + 75.0041 33582308 264 + 75.0229 127059296 999 + 76.0181 2679344.2 21 + 76.0306 2351404 18 + 81.0136 4468576.5 35 + 84.9652 1536085.4 12 + 95.0105 2816258.8 22 + 95.029 10494680 82 + 99.0039 7388980 58 + 108.9652 898648.6 7 + 113.0395 7092443 55 + 119.0103 2738283 21 + 123.0352 16849222 132 + 125.0197 10892251 85 + 145.0259 7028681 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ00348451.txt b/Eawag/MSBNK-Eawag-EQ00348451.txt new file mode 100644 index 00000000000..53a21845012 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00348451.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ00348451 +RECORD_TITLE: Fluopyram; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3484 +CH$NAME: Fluopyram +CH$NAME: N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H11ClF6N2O +CH$EXACT_MASS: 396.0464096 +CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26) +CH$LINK: PUBCHEM CID:11158353 +CH$LINK: INCHIKEY KVDJTXBXMWJJEF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.062 min +MS$FOCUSED_ION: BASE_PEAK 431.0158 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0391 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-11e71c795404962c8f20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 188.0328 C8H5F3NO- 2 188.0329 -0.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 188.0328 1151635.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00359401.txt b/Eawag/MSBNK-Eawag-EQ00359401.txt new file mode 100644 index 00000000000..dfec72bfda7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00359401.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ00359401 +RECORD_TITLE: Avermectin B1a; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3594 +CH$NAME: Avermectin B1a +CH$NAME: 2-butan-2-yl-21`,24`-dihydroxy-12`-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11`,13`,22`-tetramethylspiro[2,3-dihydropyran-6,6`-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2`-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C48H72O14 +CH$EXACT_MASS: 872.49220697 +CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C +CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3 +CH$LINK: PUBCHEM CID:2262 +CH$LINK: INCHIKEY RRZXIRBKKLTSOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-912 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.224 min +MS$FOCUSED_ION: BASE_PEAK 305.2109 +MS$FOCUSED_ION: PRECURSOR_M/Z 873.4995 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1920000000-fe3dbcffa7b240e425b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.07 C7H9+ 1 93.0699 1.12 + 95.049 C6H7O+ 1 95.0491 -1.02 + 97.0646 C6H9O+ 1 97.0648 -1.52 + 109.0647 C7H9O+ 1 109.0648 -0.74 + 109.1011 C8H13+ 1 109.1012 -0.68 + 111.0441 C6H7O2+ 1 111.0441 0.34 + 113.0597 C6H9O2+ 1 113.0597 -0.25 + 121.1012 C9H13+ 1 121.1012 0.59 + 123.0806 C8H11O+ 1 123.0804 1.06 + 123.1172 C9H15+ 1 123.1168 2.85 + 127.0753 C7H11O2+ 1 127.0754 -0.29 + 145.0859 C7H13O3+ 1 145.0859 -0.08 + 151.1118 C10H15O+ 1 151.1117 0.4 + 193.1587 C13H21O+ 1 193.1587 0.01 + 215.1068 C14H15O2+ 1 215.1067 0.57 + 221.1532 C14H21O2+ 1 221.1536 -2 + 245.1172 C15H17O3+ 1 245.1172 -0.12 + 261.1119 C15H17O4+ 1 261.1121 -0.75 + 288.209 C19H28O2+ 1 288.2084 2.13 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 93.07 2636.7 12 + 95.049 47719.9 225 + 97.0646 31550.8 149 + 109.0647 11204.2 52 + 109.1011 5394.4 25 + 111.0441 4935 23 + 113.0597 93562.8 442 + 121.1012 5145.5 24 + 123.0806 2653.8 12 + 123.1172 6906.8 32 + 127.0753 16114.3 76 + 145.0859 211416.3 999 + 151.1118 5951.6 28 + 193.1587 134356.8 634 + 215.1068 5175.4 24 + 221.1532 3835.3 18 + 245.1172 81040.4 382 + 261.1119 24979.4 118 + 288.209 27104.4 128 +// diff --git a/Eawag/MSBNK-Eawag-EQ00359402.txt b/Eawag/MSBNK-Eawag-EQ00359402.txt new file mode 100644 index 00000000000..fdb9e76b697 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00359402.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00359402 +RECORD_TITLE: Avermectin B1a; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3594 +CH$NAME: Avermectin B1a +CH$NAME: 2-butan-2-yl-21`,24`-dihydroxy-12`-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11`,13`,22`-tetramethylspiro[2,3-dihydropyran-6,6`-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2`-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C48H72O14 +CH$EXACT_MASS: 872.49220697 +CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C +CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3 +CH$LINK: PUBCHEM CID:2262 +CH$LINK: INCHIKEY RRZXIRBKKLTSOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-912 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.224 min +MS$FOCUSED_ION: BASE_PEAK 305.2109 +MS$FOCUSED_ION: PRECURSOR_M/Z 873.4995 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-2900000000-10a9c99959bf1a099af4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0702 C7H9+ 1 93.0699 3.58 + 95.0492 C6H7O+ 1 95.0491 0.1 + 97.0647 C6H9O+ 1 97.0648 -1.05 + 109.0648 C7H9O+ 1 109.0648 0.17 + 109.1013 C8H13+ 1 109.1012 1.28 + 113.0596 C6H9O2+ 1 113.0597 -0.58 + 121.1013 C9H13+ 1 121.1012 1.29 + 123.0805 C8H11O+ 1 123.0804 0.31 + 123.1172 C9H15+ 1 123.1168 3.28 + 127.0758 C7H11O2+ 1 127.0754 3.25 + 145.086 C7H13O3+ 1 145.0859 0.76 + 151.1118 C10H15O+ 1 151.1117 0.5 + 193.1589 C13H21O+ 1 193.1587 1.2 + 215.1059 C14H15O2+ 1 215.1067 -3.33 + 245.1171 C15H17O3+ 1 245.1172 -0.43 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 93.0702 10168.5 54 + 95.0492 113120.2 608 + 97.0647 34526.7 185 + 109.0648 20486.1 110 + 109.1013 26031.3 139 + 113.0596 185810 999 + 121.1013 23385.5 125 + 123.0805 8639 46 + 123.1172 14384.6 77 + 127.0758 28079.9 150 + 145.086 168871.9 907 + 151.1118 22580.8 121 + 193.1589 39143.6 210 + 215.1059 7837.5 42 + 245.1171 44561.8 239 +// diff --git a/Eawag/MSBNK-Eawag-EQ00359451.txt b/Eawag/MSBNK-Eawag-EQ00359451.txt new file mode 100644 index 00000000000..cff1899bc68 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00359451.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00359451 +RECORD_TITLE: Avermectin B1a; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3594 +CH$NAME: Avermectin B1a +CH$NAME: 2-butan-2-yl-21`,24`-dihydroxy-12`-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11`,13`,22`-tetramethylspiro[2,3-dihydropyran-6,6`-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2`-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C48H72O14 +CH$EXACT_MASS: 872.49220697 +CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C +CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3 +CH$LINK: PUBCHEM CID:2262 +CH$LINK: INCHIKEY RRZXIRBKKLTSOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 90-910 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.213 min +MS$FOCUSED_ION: BASE_PEAK 917.4907 +MS$FOCUSED_ION: PRECURSOR_M/Z 871.4849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fi9-0020010090-15c0e2b248325fd564fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0658 C6H9O- 1 97.0659 -0.91 + 109.0296 C6H5O2- 1 109.0295 0.75 + 111.045 C6H7O2- 1 111.0452 -1.08 + 125.0607 C7H9O2- 1 125.0608 -0.64 + 135.045 C8H7O2- 1 135.0452 -1.19 + 153.0558 C8H9O3- 1 153.0557 0.65 + 211.1339 C12H19O3- 1 211.134 -0.24 + 223.0767 C15H11O2- 1 223.0765 1 + 229.108 C11H17O5- 1 229.1081 -0.65 + 241.0864 C15H13O3- 1 241.087 -2.51 + 255.124 C13H19O5- 1 255.1238 0.65 + 361.1798 C24H25O3- 1 361.1809 -3.1 + 443.2225 C29H31O4- 1 443.2228 -0.65 + 455.2808 C28H39O5- 1 455.2803 1.2 + 511.2848 C34H39O4- 1 511.2854 -1.2 + 529.2955 C34H41O5- 1 529.2959 -0.82 + 565.3168 C34H45O7- 1 565.3171 -0.56 + 761.448 C42H65O12- 1 761.4482 -0.25 + 827.4953 C47H71O12- 1 827.4951 0.26 + 835.4642 C48H67O12- 1 835.4638 0.47 + 853.4744 C48H69O13- 1 853.4744 0.05 + 871.4847 C48H71O14- 1 871.4849 -0.29 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 97.0658 66054.7 45 + 109.0296 9835.7 6 + 111.045 26171.2 17 + 125.0607 17845.6 12 + 135.045 5015.8 3 + 153.0558 2844.3 1 + 211.1339 6772.4 4 + 223.0767 7476.9 5 + 229.108 1157825.1 795 + 241.0864 3582.9 2 + 255.124 14758.6 10 + 361.1798 4025.8 2 + 443.2225 106549.4 73 + 455.2808 5550.9 3 + 511.2848 11061.2 7 + 529.2955 465867.2 320 + 565.3168 268411 184 + 761.448 121015.8 83 + 827.4953 121585.6 83 + 835.4642 1454128.9 999 + 853.4744 1113248.5 764 + 871.4847 1187781.6 816 +// diff --git a/Eawag/MSBNK-Eawag-EQ00359452.txt b/Eawag/MSBNK-Eawag-EQ00359452.txt new file mode 100644 index 00000000000..f062bc80fc0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00359452.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ00359452 +RECORD_TITLE: Avermectin B1a; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3594 +CH$NAME: Avermectin B1a +CH$NAME: 2-butan-2-yl-21`,24`-dihydroxy-12`-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11`,13`,22`-tetramethylspiro[2,3-dihydropyran-6,6`-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2`-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C48H72O14 +CH$EXACT_MASS: 872.49220697 +CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C +CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3 +CH$LINK: PUBCHEM CID:2262 +CH$LINK: INCHIKEY RRZXIRBKKLTSOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 90-910 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.213 min +MS$FOCUSED_ION: BASE_PEAK 917.4907 +MS$FOCUSED_ION: PRECURSOR_M/Z 871.4849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1390010030-ee5500b88ac3b64e4f9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -0.69 + 97.0297 C5H5O2- 1 97.0295 2.17 + 97.0659 C6H9O- 1 97.0659 -0.2 + 107.0503 C7H7O- 1 107.0502 0.49 + 109.0295 C6H5O2- 1 109.0295 0.19 + 110.0372 C6H6O2- 1 110.0373 -1.07 + 111.0453 C6H7O2- 1 111.0452 1.19 + 123.0449 C7H7O2- 1 123.0452 -1.91 + 125.0609 C7H9O2- 1 125.0608 0.46 + 135.0452 C8H7O2- 1 135.0452 0.62 + 137.0606 C8H9O2- 1 137.0608 -1.79 + 149.0971 C10H13O- 1 149.0972 -0.6 + 153.0553 C8H9O3- 1 153.0557 -2.44 + 171.0815 C12H11O- 1 171.0815 -0.38 + 223.0758 C15H11O2- 1 223.0765 -2.83 + 229.108 C11H17O5- 1 229.1081 -0.58 + 241.0873 C15H13O3- 1 241.087 1.22 + 255.1238 C13H19O5- 1 255.1238 0.17 + 443.2229 C29H31O4- 1 443.2228 0.25 + 455.2811 C28H39O5- 1 455.2803 1.67 + 511.2851 C34H39O4- 1 511.2854 -0.6 + 529.2982 C34H41O5- 1 529.2959 4.25 + 547.3083 C34H43O6- 1 547.3065 3.21 + 565.3172 C34H45O7- 1 565.3171 0.19 + 835.4631 C48H67O12- 1 835.4638 -0.84 + 853.4732 C48H69O13- 1 853.4744 -1.31 + 871.4863 C48H71O14- 1 871.4849 1.53 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 93.0345 12838.7 10 + 97.0297 27228.8 22 + 97.0659 205761.6 171 + 107.0503 17398.5 14 + 109.0295 242833.6 201 + 110.0372 12041.4 10 + 111.0453 69507.3 57 + 123.0449 35094.9 29 + 125.0609 23420.8 19 + 135.0452 51253.6 42 + 137.0606 23832.4 19 + 149.0971 16476.8 13 + 153.0553 47592.4 39 + 171.0815 16159.8 13 + 223.0758 22254.6 18 + 229.108 1201466.8 999 + 241.0873 13088.5 10 + 255.1238 20423.5 16 + 443.2229 111522.9 92 + 455.2811 18695.9 15 + 511.2851 28663.9 23 + 529.2982 60323.4 50 + 547.3083 28939 24 + 565.3172 65759.3 54 + 835.4631 132974.8 110 + 853.4732 226429.4 188 + 871.4863 100550.9 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ00359453.txt b/Eawag/MSBNK-Eawag-EQ00359453.txt new file mode 100644 index 00000000000..2f7b159072a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00359453.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00359453 +RECORD_TITLE: Avermectin B1a; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 3594 +CH$NAME: Avermectin B1a +CH$NAME: 2-butan-2-yl-21`,24`-dihydroxy-12`-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11`,13`,22`-tetramethylspiro[2,3-dihydropyran-6,6`-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2`-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C48H72O14 +CH$EXACT_MASS: 872.49220697 +CH$SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C +CH$IUPAC: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3 +CH$LINK: PUBCHEM CID:2262 +CH$LINK: INCHIKEY RRZXIRBKKLTSOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 90-910 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.213 min +MS$FOCUSED_ION: BASE_PEAK 917.4907 +MS$FOCUSED_ION: PRECURSOR_M/Z 871.4849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4j-3920000000-b013339f4d66456287ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0348 C6H5O- 1 93.0346 2.34 + 97.0296 C5H5O2- 1 97.0295 1.38 + 97.0659 C6H9O- 1 97.0659 0.11 + 107.05 C7H7O- 1 107.0502 -1.79 + 109.0295 C6H5O2- 1 109.0295 0.12 + 110.0375 C6H6O2- 1 110.0373 1.14 + 111.0452 C6H7O2- 1 111.0452 0.57 + 123.0453 C7H7O2- 1 123.0452 1.44 + 125.0611 C7H9O2- 1 125.0608 1.98 + 135.0451 C8H7O2- 1 135.0452 -0.06 + 137.0606 C8H9O2- 1 137.0608 -1.79 + 153.0557 C8H9O3- 1 153.0557 -0.05 + 171.0816 C12H11O- 1 171.0815 0.25 + 197.0975 C14H13O- 1 197.0972 1.79 + 223.0763 C15H11O2- 1 223.0765 -0.64 + 229.1079 C11H17O5- 1 229.1081 -0.98 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 93.0348 15163.1 74 + 97.0296 35602.9 175 + 97.0659 149183.8 736 + 107.05 35076.3 173 + 109.0295 202368.1 999 + 110.0375 22527.4 111 + 111.0452 39610.1 195 + 123.0453 20464.9 101 + 125.0611 16007.7 79 + 135.0451 41809 206 + 137.0606 12971.4 64 + 153.0557 15671 77 + 171.0816 14187 70 + 197.0975 30354.3 149 + 223.0763 21151 104 + 229.1079 103304 509 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400001.txt b/Eawag/MSBNK-Eawag-EQ00400001.txt new file mode 100644 index 00000000000..d4b994ca272 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400001.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00400001 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9800000000-9ab266ec6a3c643c9f9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0291 CH3N2+ 1 43.0291 -0.29 + 59.0478 CH5N3+ 1 59.0478 0.27 + 75.0427 CH5N3O+ 1 75.0427 -0.08 + 105.0407 CH5N4O2+ 1 105.0407 -0.17 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 43.0291 4743423 269 + 59.0478 11869357 674 + 75.0427 1254818.2 71 + 105.0407 17592220 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400002.txt b/Eawag/MSBNK-Eawag-EQ00400002.txt new file mode 100644 index 00000000000..70dc2e9a2d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400002.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00400002 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9100000000-b332f684cf899c656600 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.029 CH3N2+ 1 43.0291 -0.82 + 59.0478 CH5N3+ 1 59.0478 -0.11 + 75.0427 CH5N3O+ 1 75.0427 -0.49 + 105.0406 CH5N4O2+ 1 105.0407 -0.61 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 43.029 4739056.5 212 + 59.0478 22261196 999 + 75.0427 1513660.8 67 + 105.0406 5659139 253 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400003.txt b/Eawag/MSBNK-Eawag-EQ00400003.txt new file mode 100644 index 00000000000..b2002a1df48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400003.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00400003 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-159182096df540adebef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.029 CH3N2+ 1 43.0291 -0.91 + 45.9924 NO2+ 1 45.9924 0.42 + 59.0478 CH5N3+ 1 59.0478 -0.24 + 75.0427 CH5N3O+ 1 75.0427 -0.69 + 105.0406 CH5N4O2+ 1 105.0407 -0.61 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.029 4326307 166 + 45.9924 35963.4 1 + 59.0478 25967098 999 + 75.0427 1304627.9 50 + 105.0406 1229606 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400004.txt b/Eawag/MSBNK-Eawag-EQ00400004.txt new file mode 100644 index 00000000000..028b888ae34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400004.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00400004 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-e455a050aeaa9efe44d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0291 CH3N2+ 1 43.0291 -0.55 + 44.0369 CH4N2+ 1 44.0369 1.06 + 45.9923 NO2+ 1 45.9924 -0.41 + 59.0478 CH5N3+ 1 59.0478 0.21 + 75.0427 CH5N3O+ 1 75.0427 -0.08 + 105.0408 CH5N4O2+ 1 105.0407 0.56 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 43.0291 4855177.5 201 + 44.0369 34481.8 1 + 45.9923 96494.2 4 + 59.0478 24071790 999 + 75.0427 894298.9 37 + 105.0408 262946.2 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400005.txt b/Eawag/MSBNK-Eawag-EQ00400005.txt new file mode 100644 index 00000000000..93661264d02 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400005.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00400005 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-c260faaaa389f4b78389 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0291 CH3N2+ 1 43.0291 -0.46 + 44.0369 CH4N2+ 1 44.0369 -0.06 + 45.9923 NO2+ 1 45.9924 -0.74 + 59.0478 CH5N3+ 1 59.0478 0.15 + 75.0427 CH5N3O+ 1 75.0427 -0.08 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0291 6768931 351 + 44.0369 99187.1 5 + 45.9923 190184.6 9 + 59.0478 19225190 999 + 75.0427 580157.2 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400006.txt b/Eawag/MSBNK-Eawag-EQ00400006.txt new file mode 100644 index 00000000000..37ba8eb494b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400006.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00400006 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-9000000000-0642c176805a0a0a40e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0291 CH3N2+ 1 43.0291 -0.2 + 44.0369 CH4N2+ 1 44.0369 -0.84 + 45.9923 NO2+ 1 45.9924 -0.16 + 59.0478 CH5N3+ 1 59.0478 0.53 + 75.0427 CH5N3O+ 1 75.0427 0.12 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0291 8181050 650 + 44.0369 151730.4 12 + 45.9923 284022.1 22 + 59.0478 12568748 999 + 75.0427 279640.9 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400007.txt b/Eawag/MSBNK-Eawag-EQ00400007.txt new file mode 100644 index 00000000000..73b26a21c37 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400007.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ00400007 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-6834e2b8b3b47c8f24be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0211 CH2N2+ 1 42.0212 -2.52 + 43.0291 CH3N2+ 1 43.0291 -0.46 + 44.0369 CH4N2+ 1 44.0369 0.46 + 45.9923 NO2+ 1 45.9924 -0.24 + 58.04 CH4N3+ 1 58.04 1.27 + 59.0478 CH5N3+ 1 59.0478 0.02 + 75.0428 CH5N3O+ 1 75.0427 0.73 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 42.0211 20148.6 1 + 43.0291 10400482 999 + 44.0369 214188.8 20 + 45.9923 499397.7 47 + 58.04 37483.6 3 + 59.0478 4198077 403 + 75.0428 47840.2 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400008.txt b/Eawag/MSBNK-Eawag-EQ00400008.txt new file mode 100644 index 00000000000..f4dfc6933fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400008.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00400008 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-d462e3460326f38b12bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0212 CH2N2+ 1 42.0212 -0.52 + 43.0291 CH3N2+ 1 43.0291 0.07 + 44.0369 CH4N2+ 1 44.0369 0.11 + 45.9924 NO2+ 1 45.9924 0.01 + 58.0399 CH4N3+ 1 58.04 -2.02 + 59.0478 CH5N3+ 1 59.0478 0.34 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 42.0212 33158.2 3 + 43.0291 9968021 999 + 44.0369 229199.7 22 + 45.9924 583656.6 58 + 58.0399 15770.9 1 + 59.0478 1199705.6 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400009.txt b/Eawag/MSBNK-Eawag-EQ00400009.txt new file mode 100644 index 00000000000..b682fbc855f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400009.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00400009 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-128 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.611 min +MS$FOCUSED_ION: BASE_PEAK 105.0406 +MS$FOCUSED_ION: PRECURSOR_M/Z 105.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-2f0b64feed9721bfab74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0212 CH2N2+ 1 42.0212 -2.25 + 43.0291 CH3N2+ 1 43.0291 -0.29 + 44.0369 CH4N2+ 1 44.0369 0.72 + 45.9924 NO2+ 1 45.9924 0.17 + 59.0478 CH5N3+ 1 59.0478 -0.31 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 42.0212 57298.8 5 + 43.0291 10020047 999 + 44.0369 159567.4 15 + 45.9924 683002.2 68 + 59.0478 316280.4 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400051.txt b/Eawag/MSBNK-Eawag-EQ00400051.txt new file mode 100644 index 00000000000..13b3262f45c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400051.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00400051 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-1900000000-0e2c2dc228a6c728cf54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0145 CHN2- 1 41.0145 0.37 + 45.9934 NO2- 1 45.9935 -1.7 + 61.0044 HN2O2- 1 61.0044 0.06 + 103.0262 CH3N4O2- 1 103.0261 0.23 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 41.0145 8474006 132 + 45.9934 322433.6 5 + 61.0044 5269962 82 + 103.0262 63911276 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400052.txt b/Eawag/MSBNK-Eawag-EQ00400052.txt new file mode 100644 index 00000000000..43b47533ba0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400052.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00400052 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-6900000000-1cd5b9168e46bb853ae5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0145 CHN2- 1 41.0145 0.19 + 45.9934 NO2- 1 45.9935 -0.62 + 61.0043 HN2O2- 1 61.0044 -0.19 + 103.0261 CH3N4O2- 1 103.0261 0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 41.0145 14521066 484 + 45.9934 891288.2 29 + 61.0043 6652371 221 + 103.0261 29941150 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400053.txt b/Eawag/MSBNK-Eawag-EQ00400053.txt new file mode 100644 index 00000000000..930c7261a3b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400053.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00400053 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6x-9400000000-da90ef89fabb23960afd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 -0.16 + 41.0145 CHN2- 1 41.0145 0.1 + 41.9986 CNO- 1 41.9985 2.11 + 45.9934 NO2- 1 45.9935 -0.29 + 61.0043 HN2O2- 1 61.0044 -0.38 + 103.0261 CH3N4O2- 1 103.0261 0 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 40.0067 57736.7 3 + 41.0145 16834438 999 + 41.9986 69333.6 4 + 45.9934 2628017.5 155 + 61.0043 6578169 390 + 103.0261 11631993 690 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400054.txt b/Eawag/MSBNK-Eawag-EQ00400054.txt new file mode 100644 index 00000000000..e3aeafc6fc8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400054.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00400054 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9100000000-1f6ec37810fdde3e69c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0145 CHN2- 1 41.0145 0.56 + 41.9985 CNO- 1 41.9985 -0.8 + 45.9935 NO2- 1 45.9935 0.29 + 61.0044 HN2O2- 1 61.0044 0.12 + 103.0262 CH3N4O2- 1 103.0261 0.37 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 41.0145 16420223 999 + 41.9985 72473.6 4 + 45.9935 4648597 282 + 61.0044 5050284.5 307 + 103.0262 3411057.2 207 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400055.txt b/Eawag/MSBNK-Eawag-EQ00400055.txt new file mode 100644 index 00000000000..61316373aaa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400055.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00400055 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-5af1b6aeac98e904fe49 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 -0.16 + 41.0145 CHN2- 1 41.0145 0 + 41.9985 CNO- 1 41.9985 -1.16 + 45.9934 NO2- 1 45.9935 -0.29 + 61.0043 HN2O2- 1 61.0044 -0.38 + 103.0261 CH3N4O2- 1 103.0261 -0.59 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 40.0067 63043.7 3 + 41.0145 16214868 999 + 41.9985 71029.4 4 + 45.9934 7603477.5 468 + 61.0043 3695245.2 227 + 103.0261 1170134.2 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400056.txt b/Eawag/MSBNK-Eawag-EQ00400056.txt new file mode 100644 index 00000000000..9191868e67f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400056.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ00400056 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0007-9000000000-dce5ed48adfcd607875a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0068 CN2- 1 40.0067 1.56 + 41.0145 CHN2- 1 41.0145 -0.09 + 41.9985 CNO- 1 41.9985 -1.61 + 45.9934 NO2- 1 45.9935 -0.38 + 61.0043 HN2O2- 1 61.0044 -0.81 + 103.0262 CH3N4O2- 1 103.0261 0.97 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 40.0068 91391 6 + 41.0145 13926475 999 + 41.9985 106163.9 7 + 45.9934 9471273 679 + 61.0043 2350414.8 168 + 103.0262 221977 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400057.txt b/Eawag/MSBNK-Eawag-EQ00400057.txt new file mode 100644 index 00000000000..05a437c6c8b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400057.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00400057 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0005-9000000000-581927b4187579ba9f1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0066 CN2- 1 40.0067 -1.21 + 41.0145 CHN2- 1 41.0145 0.19 + 41.9985 CNO- 1 41.9985 -0.52 + 45.9935 NO2- 1 45.9935 0.12 + 61.0043 HN2O2- 1 61.0044 -0.31 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 40.0066 91001.7 6 + 41.0145 11394574 868 + 41.9985 107979.4 8 + 45.9935 13099626 999 + 61.0043 827800.3 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400058.txt b/Eawag/MSBNK-Eawag-EQ00400058.txt new file mode 100644 index 00000000000..c174ae2ceca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400058.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00400058 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0005-9000000000-175de8464fc4c585c941 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 -1.11 + 41.0145 CHN2- 1 41.0145 -0.28 + 41.9985 CNO- 1 41.9985 -0.52 + 45.9934 NO2- 1 45.9935 -0.46 + 61.0042 HN2O2- 1 61.0044 -2.81 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 40.0067 85329.8 6 + 41.0145 8781105 617 + 41.9985 139162 9 + 45.9934 14198993 999 + 61.0042 272580 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ00400059.txt b/Eawag/MSBNK-Eawag-EQ00400059.txt new file mode 100644 index 00000000000..7ef0b1e83c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00400059.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00400059 +RECORD_TITLE: Nitroguanidine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4000 +CH$NAME: Nitroguanidine +CH$NAME: 2-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: CH4N4O2 +CH$EXACT_MASS: 104.033425368 +CH$SMILES: O=N(=O)NC(=N)N +CH$IUPAC: InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4) +CH$LINK: PUBCHEM CID:11174 +CH$LINK: INCHIKEY IDCPFAYURAQKDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-126 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.622 min +MS$FOCUSED_ION: BASE_PEAK 103.0262 +MS$FOCUSED_ION: PRECURSOR_M/Z 103.0261 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-57c8097a3949a9f52724 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 0.32 + 41.0145 CHN2- 1 41.0145 -0.09 + 41.9985 CNO- 1 41.9985 -0.61 + 45.9934 NO2- 1 45.9935 -0.21 + 61.0044 HN2O2- 1 61.0044 0.12 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 40.0067 128409.6 10 + 41.0145 4951482 418 + 41.9985 79192.1 6 + 45.9934 11814466 999 + 61.0044 101358.7 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ00407702.txt b/Eawag/MSBNK-Eawag-EQ00407702.txt new file mode 100644 index 00000000000..fe6e268a6e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00407702.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ00407702 +RECORD_TITLE: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4077 +CH$NAME: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine) +CH$NAME: 4,6-dimethylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N3 +CH$EXACT_MASS: 123.0796473 +CH$SMILES: CC1=CC(=NC(=N1)N)C +CH$IUPAC: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) +CH$LINK: PUBCHEM CID:13021 +CH$LINK: INCHIKEY IDQNBVFPZMCDDN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-148 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.140 min +MS$FOCUSED_ION: BASE_PEAK 124.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 124.0869 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-a1b017d5fcd41dfa0c43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0869 C6H10N3+ 1 124.0869 -0.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 124.0869 430788256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00407703.txt b/Eawag/MSBNK-Eawag-EQ00407703.txt new file mode 100644 index 00000000000..adf0ac9ca0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00407703.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ00407703 +RECORD_TITLE: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4077 +CH$NAME: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine) +CH$NAME: 4,6-dimethylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N3 +CH$EXACT_MASS: 123.0796473 +CH$SMILES: CC1=CC(=NC(=N1)N)C +CH$IUPAC: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) +CH$LINK: PUBCHEM CID:13021 +CH$LINK: INCHIKEY IDQNBVFPZMCDDN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-148 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.140 min +MS$FOCUSED_ION: BASE_PEAK 124.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 124.0869 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-a16db6790f6404f437bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.065 C5H8N+ 1 82.0651 -1.73 + 83.0603 C4H7N2+ 1 83.0604 -0.97 + 107.0605 C6H7N2+ 1 107.0604 1.25 + 124.0869 C6H10N3+ 1 124.0869 -0.53 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 82.065 2332716.2 4 + 83.0603 774269.4 1 + 107.0605 5135000.5 10 + 124.0869 496713728 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00407704.txt b/Eawag/MSBNK-Eawag-EQ00407704.txt new file mode 100644 index 00000000000..b46dec10220 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00407704.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ00407704 +RECORD_TITLE: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4077 +CH$NAME: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine) +CH$NAME: 4,6-dimethylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N3 +CH$EXACT_MASS: 123.0796473 +CH$SMILES: CC1=CC(=NC(=N1)N)C +CH$IUPAC: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) +CH$LINK: PUBCHEM CID:13021 +CH$LINK: INCHIKEY IDQNBVFPZMCDDN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-148 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.140 min +MS$FOCUSED_ION: BASE_PEAK 124.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 124.0869 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-e7bfedc7883b291d8872 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0339 C2H4N+ 1 42.0338 1.23 + 56.0495 C3H6N+ 1 56.0495 0.51 + 66.0338 C4H4N+ 1 66.0338 -0.02 + 67.0291 C3H3N2+ 1 67.0291 0.69 + 80.0494 C5H6N+ 1 80.0495 -0.89 + 82.0651 C5H8N+ 1 82.0651 0.22 + 83.0603 C4H7N2+ 1 83.0604 -0.78 + 107.0604 C6H7N2+ 1 107.0604 0.26 + 124.0869 C6H10N3+ 1 124.0869 -0.1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 42.0339 1367807.8 4 + 56.0495 338486.6 1 + 66.0338 2914782.2 8 + 67.0291 1408157.4 4 + 80.0494 1000281.8 3 + 82.0651 14012805 42 + 83.0603 3225177.5 9 + 107.0604 23067374 69 + 124.0869 332373472 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00407705.txt b/Eawag/MSBNK-Eawag-EQ00407705.txt new file mode 100644 index 00000000000..c2852d0a834 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00407705.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00407705 +RECORD_TITLE: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4077 +CH$NAME: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine) +CH$NAME: 4,6-dimethylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N3 +CH$EXACT_MASS: 123.0796473 +CH$SMILES: CC1=CC(=NC(=N1)N)C +CH$IUPAC: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) +CH$LINK: PUBCHEM CID:13021 +CH$LINK: INCHIKEY IDQNBVFPZMCDDN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-148 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.140 min +MS$FOCUSED_ION: BASE_PEAK 124.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 124.0869 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-2900000000-7e8209af3cf8e7e11712 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0339 C2H4N+ 1 42.0338 0.68 + 43.0291 CH3N2+ 1 43.0291 0.05 + 53.0385 C4H5+ 1 53.0386 -1.68 + 56.0494 C3H6N+ 1 56.0495 -1.2 + 65.0385 C5H5+ 1 65.0386 -1.06 + 66.0339 C4H4N+ 1 66.0338 0.56 + 67.0291 C3H3N2+ 1 67.0291 0.01 + 67.0416 C4H5N+ 1 67.0417 -0.94 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 82.0651 C5H8N+ 1 82.0651 0.22 + 83.0604 C4H7N2+ 1 83.0604 0.14 + 107.0604 C6H7N2+ 1 107.0604 0.11 + 124.0869 C6H10N3+ 1 124.0869 -0.22 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 42.0339 4958790 22 + 43.0291 482228.8 2 + 53.0385 631662.5 2 + 56.0494 985143.6 4 + 65.0385 538658.8 2 + 66.0339 12795384 56 + 67.0291 8610252 38 + 67.0416 460577.8 2 + 80.0495 5067297.5 22 + 82.0651 30804994 137 + 83.0604 5811629 25 + 107.0604 48892364 217 + 124.0869 224357024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00407706.txt b/Eawag/MSBNK-Eawag-EQ00407706.txt new file mode 100644 index 00000000000..6098a341feb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00407706.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00407706 +RECORD_TITLE: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4077 +CH$NAME: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine) +CH$NAME: 4,6-dimethylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N3 +CH$EXACT_MASS: 123.0796473 +CH$SMILES: CC1=CC(=NC(=N1)N)C +CH$IUPAC: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) +CH$LINK: PUBCHEM CID:13021 +CH$LINK: INCHIKEY IDQNBVFPZMCDDN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-148 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.140 min +MS$FOCUSED_ION: BASE_PEAK 124.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 124.0869 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-6900000000-27558866f51c057ac75c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.22 + 43.0291 CH3N2+ 1 43.0291 0.93 + 53.0385 C4H5+ 1 53.0386 -0.6 + 55.0542 C4H7+ 1 55.0542 -0.89 + 56.0494 C3H6N+ 1 56.0495 -1.54 + 65.0386 C5H5+ 1 65.0386 0.11 + 66.0338 C4H4N+ 1 66.0338 -0.13 + 67.0291 C3H3N2+ 1 67.0291 -0.22 + 67.0415 C4H5N+ 1 67.0417 -2.2 + 80.0495 C5H6N+ 1 80.0495 -0.03 + 82.0651 C5H8N+ 1 82.0651 -0.15 + 83.0603 C4H7N2+ 1 83.0604 -0.87 + 107.0603 C6H7N2+ 1 107.0604 -0.24 + 124.0869 C6H10N3+ 1 124.0869 -0.41 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 42.0338 10942750 100 + 43.0291 918881.1 8 + 53.0385 2389781.5 21 + 55.0542 736214.8 6 + 56.0494 1017174.6 9 + 65.0386 1612641.2 14 + 66.0338 24354622 223 + 67.0291 25358982 233 + 67.0415 2440781.5 22 + 80.0495 11503292 105 + 82.0651 39407192 362 + 83.0603 4569262 42 + 107.0603 53904384 495 + 124.0869 108641464 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00407707.txt b/Eawag/MSBNK-Eawag-EQ00407707.txt new file mode 100644 index 00000000000..b7c53df904f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00407707.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ00407707 +RECORD_TITLE: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4077 +CH$NAME: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine) +CH$NAME: 4,6-dimethylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N3 +CH$EXACT_MASS: 123.0796473 +CH$SMILES: CC1=CC(=NC(=N1)N)C +CH$IUPAC: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) +CH$LINK: PUBCHEM CID:13021 +CH$LINK: INCHIKEY IDQNBVFPZMCDDN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-148 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.140 min +MS$FOCUSED_ION: BASE_PEAK 124.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 124.0869 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-57f0ef80e0fb939286ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.32 + 43.0291 CH3N2+ 1 43.0291 0.13 + 53.0386 C4H5+ 1 53.0386 -0.46 + 55.0542 C4H7+ 1 55.0542 -0.89 + 56.0495 C3H6N+ 1 56.0495 0.44 + 65.0386 C5H5+ 1 65.0386 -0.13 + 66.0338 C4H4N+ 1 66.0338 -0.02 + 67.0291 C3H3N2+ 1 67.0291 -0.22 + 67.0414 C4H5N+ 1 67.0417 -4.02 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 82.0651 C5H8N+ 1 82.0651 -0.34 + 83.0604 C4H7N2+ 1 83.0604 0.69 + 92.0372 C5H4N2+ 1 92.0369 3.33 + 107.0603 C6H7N2+ 1 107.0604 -0.24 + 124.0869 C6H10N3+ 1 124.0869 -0.59 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 42.0338 25442706 282 + 43.0291 1894267.1 21 + 53.0386 12341528 136 + 55.0542 2335729.8 25 + 56.0495 743940.2 8 + 65.0386 4614716.5 51 + 66.0338 35070244 388 + 67.0291 90105624 999 + 67.0414 8989046 99 + 80.0495 16060711 178 + 82.0651 29324434 325 + 83.0604 2509123.2 27 + 92.0372 880360.1 9 + 107.0603 26028142 288 + 124.0869 17336936 192 +// diff --git a/Eawag/MSBNK-Eawag-EQ00407708.txt b/Eawag/MSBNK-Eawag-EQ00407708.txt new file mode 100644 index 00000000000..b9d8efdf8b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00407708.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00407708 +RECORD_TITLE: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4077 +CH$NAME: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine) +CH$NAME: 4,6-dimethylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N3 +CH$EXACT_MASS: 123.0796473 +CH$SMILES: CC1=CC(=NC(=N1)N)C +CH$IUPAC: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) +CH$LINK: PUBCHEM CID:13021 +CH$LINK: INCHIKEY IDQNBVFPZMCDDN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-148 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.140 min +MS$FOCUSED_ION: BASE_PEAK 124.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 124.0869 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-2720526ad567ceace790 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0181 C2H2N+ 1 40.0182 -2.48 + 42.0338 C2H4N+ 1 42.0338 -0.04 + 43.029 CH3N2+ 1 43.0291 -1.64 + 53.0386 C4H5+ 1 53.0386 -0.03 + 55.0291 C2H3N2+ 1 55.0291 1.08 + 55.0542 C4H7+ 1 55.0542 -0.48 + 56.0495 C3H6N+ 1 56.0495 0.03 + 65.0386 C5H5+ 1 65.0386 0.23 + 66.0338 C4H4N+ 1 66.0338 0.22 + 67.0291 C3H3N2+ 1 67.0291 0.12 + 67.0414 C4H5N+ 1 67.0417 -3.56 + 80.0495 C5H6N+ 1 80.0495 0.45 + 82.0651 C5H8N+ 1 82.0651 -0.06 + 83.0605 C4H7N2+ 1 83.0604 1.51 + 92.0368 C5H4N2+ 1 92.0369 -1.15 + 107.0603 C6H7N2+ 1 107.0604 -0.46 + 124.0872 C6H10N3+ 1 124.0869 2.3 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 40.0181 430348.6 3 + 42.0338 29691210 273 + 43.029 2752471.2 25 + 53.0386 18866466 174 + 55.0291 522801.3 4 + 55.0542 2678017.8 24 + 56.0495 706666.4 6 + 65.0386 4275871.5 39 + 66.0338 18029292 166 + 67.0291 108274024 999 + 67.0414 10024627 92 + 80.0495 7980336.5 73 + 82.0651 8618219 79 + 83.0605 576282 5 + 92.0368 806776.1 7 + 107.0603 5655919.5 52 + 124.0872 1585477.1 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ00407709.txt b/Eawag/MSBNK-Eawag-EQ00407709.txt new file mode 100644 index 00000000000..9bd5ff79778 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00407709.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ00407709 +RECORD_TITLE: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4077 +CH$NAME: Pyrimethanil TP - SN 512723 (2-Amino-4,6-dimethylpyrimidine) +CH$NAME: 4,6-dimethylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N3 +CH$EXACT_MASS: 123.0796473 +CH$SMILES: CC1=CC(=NC(=N1)N)C +CH$IUPAC: InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) +CH$LINK: PUBCHEM CID:13021 +CH$LINK: INCHIKEY IDQNBVFPZMCDDN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-148 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.140 min +MS$FOCUSED_ION: BASE_PEAK 124.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 124.0869 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-2736450c7f931893a1cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0182 C2H2N+ 1 40.0182 -0.28 + 42.0338 C2H4N+ 1 42.0338 0.05 + 43.0291 CH3N2+ 1 43.0291 0.49 + 53.0386 C4H5+ 1 53.0386 -0.32 + 55.0291 C2H3N2+ 1 55.0291 0.8 + 55.0543 C4H7+ 1 55.0542 1.05 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0338 C4H4N+ 1 66.0338 -0.13 + 67.0291 C3H3N2+ 1 67.0291 0.24 + 67.0415 C4H5N+ 1 67.0417 -2.31 + 80.0496 C5H6N+ 1 80.0495 1.97 + 82.0652 C5H8N+ 1 82.0651 1.15 + 92.0372 C5H4N2+ 1 92.0369 2.75 + 107.0607 C6H7N2+ 1 107.0604 3.18 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 40.0182 734014 9 + 42.0338 25518880 323 + 43.0291 3020648.8 38 + 53.0386 15242555 193 + 55.0291 837831.2 10 + 55.0543 1653906.6 20 + 65.0386 2478527.2 31 + 66.0338 6610805 83 + 67.0291 78685352 999 + 67.0415 7087726.5 89 + 80.0496 2347504.5 29 + 82.0652 1818256.9 23 + 92.0372 564901.6 7 + 107.0607 517112.7 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435001.txt b/Eawag/MSBNK-Eawag-EQ00435001.txt new file mode 100644 index 00000000000..d67690d79ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435001.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ00435001 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0920000000-9692d054c7e94ae61a3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 185.096 C13H13O+ 1 185.0961 -0.26 + 245.1172 C15H17O3+ 1 245.1172 -0.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 185.096 109539408 999 + 245.1172 31144880 284 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435002.txt b/Eawag/MSBNK-Eawag-EQ00435002.txt new file mode 100644 index 00000000000..64d785f3223 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435002.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ00435002 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-cdd11528639d35c44c83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.0724 C12H10O+ 1 170.0726 -1.55 + 185.0961 C13H13O+ 1 185.0961 -0.01 + 245.1171 C15H17O3+ 1 245.1172 -0.37 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 170.0724 624748.9 4 + 185.0961 141473936 999 + 245.1171 1659616.9 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435003.txt b/Eawag/MSBNK-Eawag-EQ00435003.txt new file mode 100644 index 00000000000..898a61e6e94 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435003.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ00435003 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-549e7f67b9a2b068bb80 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0699 C12H9+ 1 153.0699 -0.04 + 154.0776 C12H10+ 1 154.0777 -0.71 + 155.0857 C12H11+ 1 155.0855 1.18 + 170.0726 C12H10O+ 1 170.0726 -0.38 + 185.0961 C13H13O+ 1 185.0961 -0.1 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 153.0699 2529549.8 18 + 154.0776 2664311.8 19 + 155.0857 2168570.8 15 + 170.0726 10429077 76 + 185.0961 135532704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435004.txt b/Eawag/MSBNK-Eawag-EQ00435004.txt new file mode 100644 index 00000000000..1df54e95590 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435004.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ00435004 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0079-0900000000-9df94b6745a6696e9eb6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0622 C10H8+ 1 128.0621 0.83 + 129.07 C10H9+ 1 129.0699 1.07 + 141.0703 C11H9+ 1 141.0699 3 + 142.0777 C11H10+ 1 142.0777 -0.23 + 153.07 C12H9+ 1 153.0699 0.76 + 154.0778 C12H10+ 1 154.0777 0.87 + 155.0856 C12H11+ 1 155.0855 0.79 + 156.0573 C11H8O+ 1 156.057 2.32 + 157.0651 C11H9O+ 1 157.0648 1.94 + 169.0647 C12H9O+ 1 169.0648 -0.39 + 170.0728 C12H10O+ 1 170.0726 0.79 + 171.0796 C12H11O+ 1 171.0804 -4.82 + 185.0962 C13H13O+ 1 185.0961 0.81 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 128.0622 336267.1 5 + 129.07 1161772.9 18 + 141.0703 438701.8 6 + 142.0777 1322262.1 20 + 153.07 9912366 157 + 154.0778 10480982 166 + 155.0856 7094845 112 + 156.0573 1010699 16 + 157.0651 876292.8 13 + 169.0647 1267759.8 20 + 170.0728 34304064 543 + 171.0796 445139 7 + 185.0962 63031548 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435005.txt b/Eawag/MSBNK-Eawag-EQ00435005.txt new file mode 100644 index 00000000000..fc61c7e2ee9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435005.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ00435005 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fk9-0900000000-c64df52dca6093f13a8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0543 C9H7+ 1 115.0542 0.28 + 128.062 C10H8+ 1 128.0621 -0.24 + 129.0697 C10H9+ 1 129.0699 -1.06 + 141.07 C11H9+ 1 141.0699 0.84 + 142.0777 C11H10+ 1 142.0777 -0.23 + 152.0622 C12H8+ 1 152.0621 0.95 + 153.07 C12H9+ 1 153.0699 0.56 + 154.0777 C12H10+ 1 154.0777 0.28 + 155.0855 C12H11+ 1 155.0855 0.1 + 156.057 C11H8O+ 1 156.057 0.46 + 157.0649 C11H9O+ 1 157.0648 0.58 + 158.0727 C11H10O+ 1 158.0726 0.59 + 169.0649 C12H9O+ 1 169.0648 0.69 + 170.0727 C12H10O+ 1 170.0726 0.43 + 183.08 C13H11O+ 1 183.0804 -2.21 + 184.0878 C13H12O+ 1 184.0883 -2.35 + 185.0962 C13H13O+ 1 185.0961 0.4 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 115.0543 1518276 33 + 128.062 1276006.6 28 + 129.0697 2599376.2 57 + 141.07 2725926.8 60 + 142.0777 5907701 130 + 152.0622 4465349 98 + 153.07 16951102 375 + 154.0777 16640925 368 + 155.0855 8404439 186 + 156.057 1752490.8 38 + 157.0649 861628.8 19 + 158.0727 1336772 29 + 169.0649 6205146 137 + 170.0727 45107208 999 + 183.08 527941.7 11 + 184.0878 868782.4 19 + 185.0962 19525760 432 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435006.txt b/Eawag/MSBNK-Eawag-EQ00435006.txt new file mode 100644 index 00000000000..22edc189535 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435006.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00435006 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uk9-0900000000-6c5902b47bb840b351aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.01 + 115.0542 C9H7+ 1 115.0542 -0.18 + 127.0546 C10H7+ 1 127.0542 2.68 + 128.0622 C10H8+ 1 128.0621 0.95 + 129.07 C10H9+ 1 129.0699 1.07 + 141.0698 C11H9+ 1 141.0699 -0.25 + 142.0777 C11H10+ 1 142.0777 -0.01 + 143.0492 C10H7O+ 1 143.0491 0.17 + 144.0573 C10H8O+ 1 144.057 2.09 + 145.065 C10H9O+ 1 145.0648 1.68 + 151.0547 C12H7+ 1 151.0542 2.86 + 152.062 C12H8+ 1 152.0621 -0.15 + 153.0699 C12H9+ 1 153.0699 -0.14 + 154.0777 C12H10+ 1 154.0777 -0.02 + 155.0853 C12H11+ 1 155.0855 -1.28 + 156.057 C11H8O+ 1 156.057 -0.03 + 158.0725 C11H10O+ 1 158.0726 -0.47 + 169.0648 C12H9O+ 1 169.0648 -0.03 + 170.0726 C12H10O+ 1 170.0726 -0.02 + 171.0803 C12H11O+ 1 171.0804 -0.54 + 184.0881 C13H12O+ 1 184.0883 -0.69 + 185.0961 C13H13O+ 1 185.0961 0.23 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.0178 376986 15 + 115.0542 3573835.8 146 + 127.0546 277051.5 11 + 128.0622 2128536.2 87 + 129.07 2629344 107 + 141.0698 9520790 390 + 142.0777 9129272 374 + 143.0492 836257.5 34 + 144.0573 404908.1 16 + 145.065 613794.3 25 + 151.0547 836460.9 34 + 152.062 10833147 443 + 153.0699 15910021 652 + 154.0777 11859598 486 + 155.0853 3882306.2 159 + 156.057 538005.7 22 + 158.0725 1488948.9 61 + 169.0648 11857976 485 + 170.0726 24374856 999 + 171.0803 544263 22 + 184.0881 852146.6 34 + 185.0961 2995012 122 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435007.txt b/Eawag/MSBNK-Eawag-EQ00435007.txt new file mode 100644 index 00000000000..2faff26affe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435007.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00435007 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6x-0900000000-929365b36b87dd0dccde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.6 + 77.0388 C6H5+ 1 77.0386 2.65 + 102.0464 C8H6+ 1 102.0464 -0.48 + 114.0462 C9H6+ 1 114.0464 -1.94 + 115.0542 C9H7+ 1 115.0542 -0.25 + 116.0621 C9H8+ 1 116.0621 0.42 + 127.0542 C10H7+ 1 127.0542 0.04 + 128.062 C10H8+ 1 128.0621 -0.24 + 129.0699 C10H9+ 1 129.0699 -0.11 + 141.0699 C11H9+ 1 141.0699 0.19 + 142.0415 C10H6O+ 1 142.0413 1.02 + 142.0777 C11H10+ 1 142.0777 -0.12 + 143.0492 C10H7O+ 1 143.0491 0.7 + 144.057 C10H8O+ 1 144.057 0.08 + 145.0649 C10H9O+ 1 145.0648 0.62 + 151.0546 C12H7+ 1 151.0542 2.45 + 152.0621 C12H8+ 1 152.0621 0.45 + 153.0698 C12H9+ 1 153.0699 -0.33 + 154.0778 C12H10+ 1 154.0777 0.67 + 155.0855 C12H11+ 1 155.0855 -0.2 + 158.0721 C11H10O+ 1 158.0726 -3.37 + 169.0647 C12H9O+ 1 169.0648 -0.39 + 170.0726 C12H10O+ 1 170.0726 -0.2 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0178 373053.7 9 + 77.0388 433892.7 11 + 102.0464 353125.8 9 + 114.0462 665068.9 17 + 115.0542 12814969 332 + 116.0621 671530 17 + 127.0542 1658607.2 42 + 128.062 4309343 111 + 129.0699 1465978.5 37 + 141.0699 38544056 999 + 142.0415 560485.2 14 + 142.0777 6523450 169 + 143.0492 647938.2 16 + 144.057 590176.7 15 + 145.0649 768551.3 19 + 151.0546 1225921.5 31 + 152.0621 16026101 415 + 153.0698 12681724 328 + 154.0778 2898859.2 75 + 155.0855 406538.9 10 + 158.0721 288665.4 7 + 169.0647 8367065 216 + 170.0726 2950508 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435008.txt b/Eawag/MSBNK-Eawag-EQ00435008.txt new file mode 100644 index 00000000000..f34138cf78a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435008.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ00435008 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gbc-0900000000-91ad50d6bc74a77ffa74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.26 + 63.0232 C5H3+ 1 63.0229 4.72 + 65.0386 C5H5+ 1 65.0386 0.81 + 77.0386 C6H5+ 1 77.0386 -0.12 + 78.0464 C6H6+ 1 78.0464 -0.52 + 88.0307 C7H4+ 1 88.0308 -0.67 + 89.0385 C7H5+ 1 89.0386 -0.3 + 91.0541 C7H7+ 1 91.0542 -1.25 + 95.0489 C6H7O+ 1 95.0491 -2.47 + 102.0465 C8H6+ 1 102.0464 0.64 + 103.054 C8H7+ 1 103.0542 -1.87 + 113.0381 C9H5+ 1 113.0386 -4.33 + 114.0466 C9H6+ 1 114.0464 1.48 + 115.0542 C9H7+ 1 115.0542 0.08 + 116.062 C9H8+ 1 116.0621 -0.36 + 126.0466 C10H6+ 1 126.0464 1.9 + 127.0541 C10H7+ 1 127.0542 -1.04 + 128.062 C10H8+ 1 128.0621 -0.48 + 139.054 C11H7+ 1 139.0542 -1.93 + 141.0699 C11H9+ 1 141.0699 0.08 + 142.0411 C10H6O+ 1 142.0413 -1.78 + 145.0642 C10H9O+ 1 145.0648 -4.11 + 151.0547 C12H7+ 1 151.0542 3.16 + 152.0621 C12H8+ 1 152.0621 0.35 + 153.07 C12H9+ 1 153.0699 0.56 + 169.0648 C12H9O+ 1 169.0648 0.24 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 51.023 338557.8 10 + 63.0232 386756.4 11 + 65.0386 434073.5 13 + 77.0386 822202.6 25 + 78.0464 522300.8 16 + 88.0307 433126.6 13 + 89.0385 1043073.4 32 + 91.0541 1023867.1 31 + 95.0489 545103.1 16 + 102.0465 1497829.8 46 + 103.054 399676.8 12 + 113.0381 289762.5 8 + 114.0466 1117684.5 34 + 115.0542 32241412 999 + 116.062 688822.8 21 + 126.0466 927944 28 + 127.0541 1718696.5 53 + 128.062 3916055.8 121 + 139.054 845249.7 26 + 141.0699 31860744 987 + 142.0411 297136.1 9 + 145.0642 495391.8 15 + 151.0547 1637249.6 50 + 152.0621 13273069 411 + 153.07 5672498 175 + 169.0648 2148549.8 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435009.txt b/Eawag/MSBNK-Eawag-EQ00435009.txt new file mode 100644 index 00000000000..3471e60e723 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435009.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ00435009 +RECORD_TITLE: Naproxen Methyl Ester; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4350 +CH$NAME: Naproxen Methyl Ester +CH$NAME: methyl 2-(6-methoxynaphthalen-2-yl)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16O3 +CH$EXACT_MASS: 244.109944368 +CH$SMILES: CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC +CH$IUPAC: InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3 +CH$LINK: PUBCHEM CID:529084 +CH$LINK: INCHIKEY ZFYFBPCRUQZGJE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-271 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.449 min +MS$FOCUSED_ION: BASE_PEAK 185.096 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1900000000-4bbe35eebef558a6c96b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.47 + 63.0231 C5H3+ 1 63.0229 2.3 + 65.0386 C5H5+ 1 65.0386 -0.36 + 77.0385 C6H5+ 1 77.0386 -1.11 + 78.0465 C6H6+ 1 78.0464 1.24 + 88.0308 C7H4+ 1 88.0308 0.72 + 89.0386 C7H5+ 1 89.0386 0.21 + 91.0542 C7H7+ 1 91.0542 -0.16 + 95.0492 C6H7O+ 1 95.0491 1.06 + 102.0464 C8H6+ 1 102.0464 -0.33 + 113.0384 C9H5+ 1 113.0386 -1.43 + 114.0463 C9H6+ 1 114.0464 -0.73 + 115.0542 C9H7+ 1 115.0542 -0.05 + 126.0462 C10H6+ 1 126.0464 -1.55 + 127.054 C10H7+ 1 127.0542 -1.58 + 128.0622 C10H8+ 1 128.0621 0.83 + 139.0541 C11H7+ 1 139.0542 -1.16 + 141.0699 C11H9+ 1 141.0699 0.08 + 145.0648 C10H9O+ 1 145.0648 -0.01 + 150.0464 C12H6+ 1 150.0464 -0.2 + 151.0544 C12H7+ 1 151.0542 1.24 + 152.0622 C12H8+ 1 152.0621 1.25 + 153.07 C12H9+ 1 153.0699 0.86 + 169.0645 C12H9O+ 1 169.0648 -1.48 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 51.023 753365 19 + 63.0231 1922511.2 49 + 65.0386 2092780.8 53 + 77.0385 1022832.6 26 + 78.0465 688344.4 17 + 88.0308 824240.2 21 + 89.0386 4312796 110 + 91.0542 1598530.1 40 + 95.0492 693232.9 17 + 102.0464 2571170.5 65 + 113.0384 779665.6 19 + 114.0463 1109261.1 28 + 115.0542 39056316 999 + 126.0462 1693072.9 43 + 127.054 1115292.1 28 + 128.0622 1993745.1 50 + 139.0541 1635692.4 41 + 141.0699 10211258 261 + 145.0648 522791.7 13 + 150.0464 924611 23 + 151.0544 1210127.2 30 + 152.0622 6939307 177 + 153.07 1168555.9 29 + 169.0645 1020502.2 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435301.txt b/Eawag/MSBNK-Eawag-EQ00435301.txt new file mode 100644 index 00000000000..1b363d6e009 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435301.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ00435301 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090100000-73c3b886ea8ebb7c1464 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 155.0702 C8H11O3+ 1 155.0703 -0.21 + 224.0871 C15H11FN+ 1 224.087 0.46 + 254.1345 C17H17FN+ 1 254.134 2.12 + 266.1339 C18H17FN+ 1 266.134 -0.04 + 280.1496 C19H19FN+ 1 280.1496 0.1 + 366.1501 C22H21FNO3+ 2 366.15 0.25 + 390.1867 C25H25FNO2+ 1 390.1864 0.71 + 408.1975 C25H27FNO3+ 1 408.1969 1.36 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 155.0702 1564334.6 39 + 224.0871 2859626.5 71 + 254.1345 1213319.1 30 + 266.1339 39693240 999 + 280.1496 1632979.8 41 + 366.1501 1811034.4 45 + 390.1867 3016642.8 75 + 408.1975 9262392 233 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435302.txt b/Eawag/MSBNK-Eawag-EQ00435302.txt new file mode 100644 index 00000000000..5634c62e836 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435302.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ00435302 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-89968b90809ce7505ae3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0493 C6H7O+ 1 95.0491 1.46 + 97.0283 C5H5O2+ 1 97.0284 -0.73 + 103.0391 C4H7O3+ 1 103.039 1.14 + 123.044 C7H7O2+ 1 123.0441 -0.55 + 155.0703 C8H11O3+ 1 155.0703 0.28 + 212.087 C14H11FN+ 1 212.087 0 + 223.0796 C15H10FN+ 1 223.0792 1.68 + 224.0871 C15H11FN+ 1 224.087 0.46 + 238.102 C16H13FN+ 1 238.1027 -2.76 + 254.1342 C17H17FN+ 1 254.134 0.98 + 264.1182 C18H15FN+ 1 264.1183 -0.29 + 266.134 C18H17FN+ 1 266.134 0.3 + 280.1498 C19H19FN+ 1 280.1496 0.76 + 306.1658 C21H21FN+ 1 306.1653 1.86 + 366.1512 C22H21FNO3+ 1 366.15 3.25 + 390.1875 C25H25FNO2+ 1 390.1864 2.9 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 95.0493 1594019.1 17 + 97.0283 1484377.1 16 + 103.0391 744853.6 8 + 123.044 3841439 42 + 155.0703 4295384.5 47 + 212.087 629323.9 6 + 223.0796 778622.6 8 + 224.0871 44096480 490 + 238.102 856167.1 9 + 254.1342 1368588 15 + 264.1182 1210348.6 13 + 266.134 89843592 999 + 280.1498 3124129.5 34 + 306.1658 1467520.2 16 + 366.1512 1001497.9 11 + 390.1875 3267076.2 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435303.txt b/Eawag/MSBNK-Eawag-EQ00435303.txt new file mode 100644 index 00000000000..54417d4706a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435303.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ00435303 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090000000-378d0392a678627544df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.41 + 61.0284 C2H5O2+ 1 61.0284 0.02 + 67.0542 C5H7+ 1 67.0542 -0.76 + 71.0129 C3H3O2+ 1 71.0128 2.22 + 95.0492 C6H7O+ 1 95.0491 0.5 + 97.0284 C5H5O2+ 1 97.0284 -0.57 + 103.039 C4H7O3+ 1 103.039 0.33 + 123.0441 C7H7O2+ 1 123.0441 0.26 + 155.0703 C8H11O3+ 1 155.0703 -0.02 + 197.0761 C14H10F+ 1 197.0761 -0.04 + 204.0813 C15H10N+ 2 204.0808 2.5 + 211.0793 C14H10FN+ 1 211.0792 0.57 + 222.0713 C15H9FN+ 1 222.0714 -0.45 + 223.0793 C15H10FN+ 1 223.0792 0.52 + 224.0871 C15H11FN+ 1 224.087 0.26 + 225.091 C15H13O2+ 1 225.091 0.03 + 238.1026 C16H13FN+ 1 238.1027 -0.33 + 264.117 C18H15FN+ 1 264.1183 -4.91 + 266.134 C18H17FN+ 1 266.134 0.07 + 274.1022 C19H13FN+ 1 274.1027 -1.52 + 288.1183 C20H15FN+ 1 288.1183 0.08 + 306.1658 C21H21FN+ 1 306.1653 1.86 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.0179 596214.4 5 + 61.0284 534193 5 + 67.0542 518746.1 4 + 71.0129 276750.4 2 + 95.0492 4407252.5 42 + 97.0284 1760921.8 16 + 103.039 881974.7 8 + 123.0441 3930764.8 37 + 155.0703 767581.3 7 + 197.0761 3129916 30 + 204.0813 407852.1 3 + 211.0793 299361.2 2 + 222.0713 1099305.4 10 + 223.0793 6098021.5 58 + 224.0871 104224640 999 + 225.091 607989.5 5 + 238.1026 3788765.8 36 + 264.117 1439629 13 + 266.134 28712818 275 + 274.1022 1172119.4 11 + 288.1183 1491260.9 14 + 306.1658 339340.2 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435304.txt b/Eawag/MSBNK-Eawag-EQ00435304.txt new file mode 100644 index 00000000000..4add5617c52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435304.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ00435304 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0290000000-7f281eb639c8518ec78c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.23 + 61.0284 C2H5O2+ 1 61.0284 -0.23 + 67.0543 C5H7+ 1 67.0542 0.95 + 69.0333 C4H5O+ 1 69.0335 -2.54 + 71.0127 C3H3O2+ 1 71.0128 -0.9 + 81.0335 C5H5O+ 1 81.0335 0.22 + 95.0492 C6H7O+ 1 95.0491 0.34 + 97.0286 C5H5O2+ 1 97.0284 1.55 + 103.0394 C4H7O3+ 1 103.039 3.96 + 123.044 C7H7O2+ 1 123.0441 -0.3 + 177.0693 C14H9+ 1 177.0699 -3.09 + 196.0683 C14H9F+ 1 196.0683 0.18 + 197.0762 C14H10F+ 1 197.0761 0.35 + 204.0808 C15H10N+ 1 204.0808 0.03 + 211.0793 C14H10FN+ 1 211.0792 0.5 + 212.0871 C14H11FN+ 1 212.087 0.22 + 222.0715 C15H9FN+ 1 222.0714 0.44 + 223.0792 C15H10FN+ 1 223.0792 -0.03 + 224.0871 C15H11FN+ 1 224.087 0.33 + 225.0913 C15H13O2+ 2 225.091 1.52 + 238.1024 C16H13FN+ 1 238.1027 -1.03 + 248.0862 C17H11FN+ 1 248.087 -3.11 + 251.1117 C17H14FN+ 1 251.1105 4.79 + 264.118 C18H15FN+ 1 264.1183 -1.33 + 266.1338 C18H17FN+ 1 266.134 -0.73 + 274.1038 C19H13FN+ 1 274.1027 4.05 + 288.1186 C20H15FN+ 1 288.1183 0.93 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0179 1373130 16 + 61.0284 483973.2 5 + 67.0543 1360050 16 + 69.0333 549291.9 6 + 71.0127 478537.2 5 + 81.0335 253649.7 3 + 95.0492 5332435 63 + 97.0286 1328834.2 15 + 103.0394 247609.8 2 + 123.044 1288733.9 15 + 177.0693 1322334.9 15 + 196.0683 3442869.2 41 + 197.0762 20499326 245 + 204.0808 4443593.5 53 + 211.0793 868450.6 10 + 212.0871 940301.5 11 + 222.0715 3434615.5 41 + 223.0792 11578580 138 + 224.0871 83292560 999 + 225.0913 945183.6 11 + 238.1024 3417752.2 40 + 248.0862 418057.4 5 + 251.1117 537232 6 + 264.118 493848.7 5 + 266.1338 2607620.2 31 + 274.1038 867621.5 10 + 288.1186 664125.6 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435305.txt b/Eawag/MSBNK-Eawag-EQ00435305.txt new file mode 100644 index 00000000000..f28a7d1269f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435305.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ00435305 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dj-1790000000-3561b6c2a2638b8d9671 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.04 + 61.0284 C2H5O2+ 1 61.0284 0.52 + 67.0543 C5H7+ 1 67.0542 1.29 + 69.0334 C4H5O+ 1 69.0335 -1.1 + 71.0127 C3H3O2+ 1 71.0128 -0.79 + 81.0334 C5H5O+ 1 81.0335 -1.38 + 95.0492 C6H7O+ 1 95.0491 0.5 + 97.0284 C5H5O2+ 1 97.0284 -0.57 + 123.0439 C7H7O2+ 1 123.0441 -1.6 + 128.0497 C9H6N+ 1 128.0495 1.68 + 177.0699 C14H9+ 1 177.0699 0.1 + 196.0684 C14H9F+ 1 196.0683 0.5 + 197.0762 C14H10F+ 1 197.0761 0.58 + 204.0807 C15H10N+ 1 204.0808 -0.27 + 211.0791 C14H10FN+ 1 211.0792 -0.37 + 212.0869 C14H11FN+ 1 212.087 -0.57 + 222.0714 C15H9FN+ 1 222.0714 0.38 + 223.0794 C15H10FN+ 1 223.0792 1 + 224.0872 C15H11FN+ 1 224.087 0.87 + 225.0913 C15H13O2+ 2 225.091 1.19 + 238.1029 C16H13FN+ 1 238.1027 0.89 + 248.0859 C17H11FN+ 1 248.087 -4.28 + 250.1036 C17H13FN+ 1 250.1027 3.83 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0178 2856411.8 95 + 61.0284 627103.1 20 + 67.0543 1577219.9 52 + 69.0334 647443.5 21 + 71.0127 966985.7 32 + 81.0334 315827.6 10 + 95.0492 3659153 122 + 97.0284 785718.5 26 + 123.0439 310249.9 10 + 128.0497 454385.5 15 + 177.0699 7236129.5 241 + 196.0684 14349647 478 + 197.0762 29852286 996 + 204.0807 7468563 249 + 211.0791 1040750.6 34 + 212.0869 635221.6 21 + 222.0714 10104176 337 + 223.0794 12859693 429 + 224.0872 29940734 999 + 225.0913 287311.5 9 + 238.1029 1578296.4 52 + 248.0859 953164.5 31 + 250.1036 488589.6 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435306.txt b/Eawag/MSBNK-Eawag-EQ00435306.txt new file mode 100644 index 00000000000..2aac30a62f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435306.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ00435306 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-1970000000-d7941984ba833de20e1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 0.03 + 61.0284 C2H5O2+ 1 61.0284 -0.61 + 67.0543 C5H7+ 1 67.0542 1.29 + 69.0335 C4H5O+ 1 69.0335 -0.22 + 71.0126 C3H3O2+ 1 71.0128 -1.87 + 77.0386 C6H5+ 1 77.0386 -0.02 + 81.0336 C5H5O+ 1 81.0335 1.16 + 95.0493 C6H7O+ 1 95.0491 1.7 + 128.0492 C9H6N+ 1 128.0495 -2.25 + 146.0399 C9H5FN+ 1 146.0401 -1.14 + 164.0509 C9H7FNO+ 1 164.0506 1.73 + 165.0702 C13H9+ 2 165.0699 2.08 + 176.0625 C14H8+ 2 176.0621 2.68 + 177.0699 C14H9+ 1 177.0699 0.1 + 195.061 C14H8F+ 1 195.0605 2.67 + 196.0683 C14H9F+ 1 196.0683 -0.05 + 197.0761 C14H10F+ 1 197.0761 0.2 + 203.0733 C12H10FNO+ 2 203.0741 -3.81 + 204.0808 C15H10N+ 1 204.0808 0.33 + 209.0636 C14H8FN+ 1 209.0635 0.19 + 211.0794 C14H10FN+ 1 211.0792 1.01 + 222.0715 C15H9FN+ 1 222.0714 0.58 + 223.0793 C15H10FN+ 1 223.0792 0.52 + 224.0871 C15H11FN+ 1 224.087 0.6 + 235.0789 C16H10FN+ 1 235.0792 -1.14 + 236.0865 C16H11FN+ 1 236.087 -2.03 + 238.1036 C16H13FN+ 1 238.1027 3.77 + 248.0862 C17H11FN+ 1 248.087 -3.36 + 250.1033 C17H13FN+ 1 250.1027 2.67 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 55.0178 2847690 92 + 61.0284 819677.2 26 + 67.0543 1778125.5 57 + 69.0335 683356.1 22 + 71.0126 518045.6 16 + 77.0386 362481.9 11 + 81.0336 456096.9 14 + 95.0493 2001997.8 65 + 128.0492 1102109.1 35 + 146.0399 1066744.1 34 + 164.0509 919927.2 29 + 165.0702 531350.8 17 + 176.0625 2049434 66 + 177.0699 11447063 372 + 195.061 449475.6 14 + 196.0683 30680306 999 + 197.0761 17301276 563 + 203.0733 795546.9 25 + 204.0808 6991429.5 227 + 209.0636 997933.4 32 + 211.0794 1335455 43 + 222.0715 19369242 630 + 223.0793 9790201 318 + 224.0871 8340768.5 271 + 235.0789 918560.8 29 + 236.0865 1060166 34 + 238.1036 680318.3 22 + 248.0862 1033120.4 33 + 250.1033 679460.5 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435307.txt b/Eawag/MSBNK-Eawag-EQ00435307.txt new file mode 100644 index 00000000000..03cfa3d6385 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435307.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ00435307 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-1940000000-ed80324a8c8be6177107 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -3.41 + 55.0178 C3H3O+ 1 55.0178 -0.81 + 61.0283 C2H5O2+ 1 61.0284 -2.23 + 65.0386 C5H5+ 1 65.0386 0.46 + 67.0542 C5H7+ 1 67.0542 0.15 + 69.0336 C4H5O+ 1 69.0335 1.11 + 71.0127 C3H3O2+ 1 71.0128 -1.22 + 75.023 C6H3+ 1 75.0229 1.39 + 77.0386 C6H5+ 1 77.0386 0.48 + 89.0385 C7H5+ 1 89.0386 -0.56 + 90.0465 C7H6+ 1 90.0464 1.42 + 91.0544 C7H7+ 1 91.0542 1.68 + 95.0491 C6H7O+ 1 95.0491 -0.22 + 101.0384 C8H5+ 1 101.0386 -1.79 + 115.0541 C9H7+ 1 115.0542 -1.44 + 126.0342 C9H4N+ 1 126.0338 2.59 + 128.0495 C9H6N+ 1 128.0495 0.02 + 146.04 C9H5FN+ 1 146.0401 -0.3 + 151.0544 C12H7+ 1 151.0542 1.44 + 152.0622 C12H8+ 1 152.0621 0.65 + 164.0505 C9H7FNO+ 1 164.0506 -0.59 + 165.07 C13H9+ 1 165.0699 0.97 + 169.0648 C12H9O+ 1 169.0648 0.15 + 170.0523 C12H7F+ 1 170.0526 -1.83 + 175.0545 C14H7+ 1 175.0542 1.47 + 176.0622 C14H8+ 1 176.0621 0.86 + 177.0698 C14H9+ 1 177.0699 -0.51 + 182.0531 C13H7F+ 1 182.0526 2.53 + 183.06 C13H8F+ 1 183.0605 -2.64 + 193.0644 C14H9O+ 1 193.0648 -1.82 + 194.0536 C14H7F+ 1 194.0526 4.96 + 195.0607 C14H8F+ 1 195.0605 1.11 + 196.0683 C14H9F+ 1 196.0683 0.26 + 197.0752 C14H10F+ 1 197.0761 -4.37 + 202.0651 C15H8N+ 1 202.0651 0 + 204.0808 C15H10N+ 1 204.0808 0.03 + 209.0632 C14H8FN+ 1 209.0635 -1.34 + 221.0642 C15H8FN+ 1 221.0635 3.13 + 222.0715 C15H9FN+ 1 222.0714 0.65 + 223.0788 C15H10FN+ 1 223.0792 -1.74 + 224.087 C15H11FN+ 1 224.087 -0.22 + 234.0716 C16H9FN+ 1 234.0714 1.06 + 235.0799 C16H10FN+ 1 235.0792 2.95 + 236.0869 C16H11FN+ 1 236.087 -0.48 + 248.0865 C17H11FN+ 1 248.087 -1.95 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 53.0384 375998.9 11 + 55.0178 2486402.8 73 + 61.0283 257931.9 7 + 65.0386 505826.2 15 + 67.0542 842323 25 + 69.0336 512038.2 15 + 71.0127 434085.8 12 + 75.023 589864.4 17 + 77.0386 1015624.9 30 + 89.0385 420653.7 12 + 90.0465 552894.4 16 + 91.0544 522836.1 15 + 95.0491 1089722 32 + 101.0384 588332.6 17 + 115.0541 742573.2 22 + 126.0342 558923.9 16 + 128.0495 1246445.1 37 + 146.04 875152.2 25 + 151.0544 1478634.4 43 + 152.0622 294937.1 8 + 164.0505 541095.1 16 + 165.07 865637 25 + 169.0648 696009.4 20 + 170.0523 1250336.2 37 + 175.0545 763368.8 22 + 176.0622 5886574.5 174 + 177.0698 4446606 132 + 182.0531 289097.9 8 + 183.06 1115037.2 33 + 193.0644 323012.6 9 + 194.0536 911250.7 27 + 195.0607 3720334.2 110 + 196.0683 33635632 999 + 197.0752 1455668.5 43 + 202.0651 404239.7 12 + 204.0808 1823536.8 54 + 209.0632 486628.3 14 + 221.0642 493580 14 + 222.0715 20597994 611 + 223.0788 1333828.8 39 + 224.087 330186.8 9 + 234.0716 548306.1 16 + 235.0799 1176573.1 34 + 236.0869 401582.4 11 + 248.0865 433036.8 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435308.txt b/Eawag/MSBNK-Eawag-EQ00435308.txt new file mode 100644 index 00000000000..9fc1785072c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435308.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ00435308 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0092-2920000000-c4f6061af6742759f8eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 2.86 + 53.0387 C4H5+ 1 53.0386 2.85 + 55.0179 C3H3O+ 1 55.0178 1.13 + 65.0386 C5H5+ 1 65.0386 1.05 + 67.0542 C5H7+ 1 67.0542 0.04 + 71.013 C3H3O2+ 1 71.0128 2.97 + 75.0229 C6H3+ 1 75.0229 -0.44 + 77.0386 C6H5+ 1 77.0386 0.87 + 89.0385 C7H5+ 1 89.0386 -0.73 + 91.0543 C7H7+ 1 91.0542 1.09 + 95.0493 C6H7O+ 1 95.0491 1.54 + 99.0228 C8H3+ 1 99.0229 -1.18 + 100.0182 C7H2N+ 1 100.0182 0.25 + 101.039 C8H5+ 1 101.0386 3.79 + 115.0544 C9H7+ 1 115.0542 1.14 + 126.0341 C9H4N+ 1 126.0338 2.41 + 133.0449 C9H6F+ 1 133.0448 0.69 + 146.053 C10H7F+ 1 146.0526 2.5 + 150.0468 C12H6+ 2 150.0464 2.86 + 151.0542 C12H7+ 1 151.0542 -0.07 + 152.0626 C12H8+ 2 152.0621 3.76 + 157.0445 C11H6F+ 1 157.0448 -1.87 + 165.0703 C13H9+ 2 165.0699 2.27 + 169.0448 C12H6F+ 1 169.0448 0.04 + 169.0648 C12H9O+ 1 169.0648 0.06 + 170.0527 C12H7F+ 1 170.0526 0.41 + 175.0543 C14H7+ 1 175.0542 0.33 + 176.0622 C14H8+ 1 176.0621 0.86 + 177.0696 C14H9+ 1 177.0699 -1.37 + 181.045 C13H6F+ 1 181.0448 0.93 + 183.0608 C13H8F+ 1 183.0605 1.7 + 193.0657 C14H9O+ 2 193.0648 4.51 + 194.0527 C14H7F+ 1 194.0526 0.24 + 195.0607 C14H8F+ 1 195.0605 1.42 + 196.0683 C14H9F+ 1 196.0683 0.34 + 201.0583 C15H7N+ 2 201.0573 4.92 + 202.0656 C15H8N+ 2 202.0651 2.42 + 203.0594 C8H10FNO4+ 1 203.0588 2.87 + 204.0809 C15H10N+ 1 204.0808 0.55 + 207.0609 C15H8F+ 1 207.0605 2.36 + 208.0555 C14H7FN+ 1 208.0557 -1.14 + 221.0642 C15H8FN+ 1 221.0635 3.2 + 222.0717 C15H9FN+ 1 222.0714 1.34 + 234.0713 C16H9FN+ 1 234.0714 -0.38 + 235.0797 C16H10FN+ 1 235.0792 2.23 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 51.0231 1504298.2 98 + 53.0387 406637.4 26 + 55.0179 1254009.5 82 + 65.0386 462523.2 30 + 67.0542 191224.1 12 + 71.013 320006.2 20 + 75.0229 1926639.9 126 + 77.0386 2130255.2 139 + 89.0385 1382079.1 90 + 91.0543 278217.8 18 + 95.0493 776092.2 50 + 99.0228 1004723.6 65 + 100.0182 705181.9 46 + 101.039 513775.8 33 + 115.0544 704898.9 46 + 126.0341 703043.2 46 + 133.0449 529730.5 34 + 146.053 352456.2 23 + 150.0468 963462.3 63 + 151.0542 1907349.9 125 + 152.0626 636412.8 41 + 157.0445 307652.3 20 + 165.0703 687336.1 45 + 169.0448 724554.1 47 + 169.0648 1109511.8 72 + 170.0527 4163487 273 + 175.0543 3201024.2 210 + 176.0622 5578355.5 366 + 177.0696 644152.1 42 + 181.045 422422.7 27 + 183.0608 1295677.4 85 + 193.0657 1060353.8 69 + 194.0527 4486568 294 + 195.0607 5524168 362 + 196.0683 15223698 999 + 201.0583 520900.9 34 + 202.0656 978794.7 64 + 203.0594 765572.9 50 + 204.0809 474799.1 31 + 207.0609 339010.2 22 + 208.0555 290181.5 19 + 221.0642 1993784.5 130 + 222.0717 7337658 481 + 234.0713 976571.7 64 + 235.0797 716664.9 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ00435309.txt b/Eawag/MSBNK-Eawag-EQ00435309.txt new file mode 100644 index 00000000000..cc797e3f3b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ00435309.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ00435309 +RECORD_TITLE: Fluvastatin Methyl Ester; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 4353 +CH$NAME: Fluvastatin Methyl Ester +CH$NAME: methyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H28FNO4 +CH$EXACT_MASS: 425.20023654 +CH$SMILES: CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC)O)O)C3=CC=C(C=C3)F +CH$IUPAC: InChI=1S/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3 +CH$LINK: PUBCHEM CID:4644222 +CH$LINK: INCHIKEY BOCZYIUKFAQNLG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.873 min +MS$FOCUSED_ION: BASE_PEAK 426.2073 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00bc-3910000000-e3518ec57b98d05e4cbb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.32 + 53.0386 C4H5+ 1 53.0386 1.34 + 55.0179 C3H3O+ 1 55.0178 1.2 + 65.0386 C5H5+ 1 65.0386 0.58 + 75.0229 C6H3+ 1 75.0229 -0.54 + 77.0385 C6H5+ 1 77.0386 -0.52 + 89.0384 C7H5+ 1 89.0386 -2.36 + 95.0495 C6H7O+ 1 95.0491 4.19 + 99.023 C8H3+ 1 99.0229 0.75 + 100.0183 C7H2N+ 1 100.0182 1.7 + 115.0545 C9H7+ 1 115.0542 2.6 + 133.0451 C9H6F+ 1 133.0448 2.41 + 139.0543 C11H7+ 1 139.0542 0.81 + 146.0529 C10H7F+ 1 146.0526 1.98 + 149.0389 C12H5+ 1 149.0386 1.93 + 150.0466 C12H6+ 1 150.0464 1.02 + 151.0545 C12H7+ 1 151.0542 1.74 + 152.0623 C12H8+ 1 152.0621 1.55 + 157.0447 C11H6F+ 1 157.0448 -0.41 + 165.0703 C13H9+ 2 165.0699 2.54 + 169.0454 C12H6F+ 1 169.0448 3.47 + 169.0649 C12H9O+ 1 169.0648 0.51 + 170.0528 C12H7F+ 1 170.0526 1.13 + 174.0461 C14H6+ 1 174.0464 -1.52 + 175.0546 C14H7+ 2 175.0542 1.99 + 176.0623 C14H8+ 1 176.0621 1.47 + 181.045 C13H6F+ 1 181.0448 1.02 + 183.0609 C13H8F+ 1 183.0605 2.62 + 187.0553 C12H8FO+ 1 187.0554 -0.61 + 193.0653 C14H9O+ 2 193.0648 2.61 + 194.0528 C14H7F+ 1 194.0526 0.87 + 196.0684 C14H9F+ 1 196.0683 0.42 + 201.0574 C15H7N+ 1 201.0573 0.45 + 203.0585 C8H10FNO4+ 2 203.0588 -1.42 + 207.0609 C15H8F+ 1 207.0605 2 + 221.064 C15H8FN+ 1 221.0635 2.3 + 234.072 C16H9FN+ 1 234.0714 2.95 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 51.0229 2217482.5 324 + 53.0386 595084.2 87 + 55.0179 718362.6 105 + 65.0386 398091.7 58 + 75.0229 3086651 451 + 77.0385 1437291.8 210 + 89.0384 1528981 223 + 95.0495 833460.1 121 + 99.023 1711701.6 250 + 100.0183 704077.4 102 + 115.0545 665293.9 97 + 133.0451 746939.4 109 + 139.0543 369145.8 53 + 146.0529 779526.6 113 + 149.0389 886084.2 129 + 150.0466 2149902.5 314 + 151.0545 1019842.5 149 + 152.0623 325874.9 47 + 157.0447 725080.8 106 + 165.0703 474501.5 69 + 169.0454 985707.8 144 + 169.0649 573582.6 83 + 170.0528 3806334.2 556 + 174.0461 2085900.4 304 + 175.0546 2394699 350 + 176.0623 3749728.5 548 + 181.045 562933.8 82 + 183.0609 1001735.4 146 + 187.0553 1366481.1 199 + 193.0653 1521535.9 222 + 194.0528 6832722.5 999 + 196.0684 2559280 374 + 201.0574 650070 95 + 203.0585 1063366.6 155 + 207.0609 497461.5 72 + 221.064 1414812.2 206 + 234.072 478833 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050601.txt b/Eawag/MSBNK-Eawag-EQ01050601.txt new file mode 100644 index 00000000000..4799e844281 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050601.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01050601 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-5c5bf559f16b59a4b310 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 207.977 C7H2ClF3NO+ 1 207.9772 -0.85 + 225.9876 C7H4ClF3NO2+ 1 225.9877 -0.7 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 207.977 1888262.8 108 + 225.9876 17376076 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050602.txt b/Eawag/MSBNK-Eawag-EQ01050602.txt new file mode 100644 index 00000000000..09f889c49a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050602.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01050602 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0190000000-bb1ecec5cda7710bafb3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.9822 C6H2ClF3N+ 1 179.9822 -0.47 + 197.9927 C6H4ClF3NO+ 1 197.9928 -0.4 + 207.9771 C7H2ClF3NO+ 1 207.9772 -0.12 + 225.9877 C7H4ClF3NO2+ 1 225.9877 -0.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 179.9822 406783.6 30 + 197.9927 1674222.6 124 + 207.9771 3744596.2 278 + 225.9877 13431798 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050603.txt b/Eawag/MSBNK-Eawag-EQ01050603.txt new file mode 100644 index 00000000000..2abbba3ccca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050603.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01050603 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002b-0950000000-4110c5138c48210f242f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.9822 C6H2ClF3N+ 1 179.9822 -0.13 + 197.9928 C6H4ClF3NO+ 1 197.9928 -0.24 + 207.9771 C7H2ClF3NO+ 1 207.9772 -0.05 + 225.9877 C7H4ClF3NO2+ 1 225.9877 -0.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 179.9822 2174871.8 217 + 197.9928 9974690 999 + 207.9771 1661175.1 166 + 225.9877 5529700.5 553 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050604.txt b/Eawag/MSBNK-Eawag-EQ01050604.txt new file mode 100644 index 00000000000..6afe4b8433d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050604.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01050604 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-907586504a793fde55b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.98 C6H2ClFNO+ 1 157.9803 -2.5 + 159.9761 C6HClF2N+ 1 159.976 0.51 + 179.9821 C6H2ClF3N+ 1 179.9822 -0.55 + 197.9927 C6H4ClF3NO+ 1 197.9928 -0.55 + 207.9765 C7H2ClF3NO+ 1 207.9772 -2.91 + 225.9876 C7H4ClF3NO2+ 1 225.9877 -0.36 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 157.98 52235.6 4 + 159.9761 76188.1 5 + 179.9821 3563903.2 277 + 197.9927 12818045 999 + 207.9765 219704.7 17 + 225.9876 706424.3 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050605.txt b/Eawag/MSBNK-Eawag-EQ01050605.txt new file mode 100644 index 00000000000..f00e71cafc5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050605.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01050605 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002b-0900000000-5331ea336b63c842f981 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.9746 CHClF+ 1 66.9745 1.48 + 75.0042 C3HF2+ 1 75.0041 1.89 + 84.9653 CClF2+ 1 84.9651 2.06 + 90.9748 C3HClF+ 1 90.9745 2.75 + 108.9648 C3ClF2+ 1 108.9651 -2.75 + 114.0153 C5H2F2N+ 1 114.015 2.43 + 129.9855 C5H2ClFN+ 2 129.9854 0.5 + 137.9739 C6HClNO+ 1 137.9741 -1.39 + 142.0096 C6H2F2NO+ 1 142.0099 -1.98 + 144.0058 C6HF3N+ 1 144.0056 1.67 + 152.9715 C5HClF3+ 1 152.9713 1.34 + 157.9803 C6H2ClFNO+ 1 157.9803 -0.18 + 159.976 C6HClF2N+ 1 159.976 0.13 + 177.9866 C6H3ClF2NO+ 1 177.9866 0.12 + 179.9822 C6H2ClF3N+ 1 179.9822 -0.47 + 197.9928 C6H4ClF3NO+ 1 197.9928 -0.24 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 66.9746 79787.2 9 + 75.0042 37990 4 + 84.9653 100315.8 11 + 90.9748 71084 8 + 108.9648 42773.2 4 + 114.0153 99861.3 11 + 129.9855 51783.6 6 + 137.9739 124835 14 + 142.0096 101803.2 11 + 144.0058 73079.9 8 + 152.9715 77783.8 9 + 157.9803 450819.4 52 + 159.976 645560.4 75 + 177.9866 197249.2 22 + 179.9822 4819764 560 + 197.9928 8587541 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050606.txt b/Eawag/MSBNK-Eawag-EQ01050606.txt new file mode 100644 index 00000000000..887d9c07863 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050606.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01050606 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056s-0900000000-28c4101c082aed62bacc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.9745 CHClF+ 1 66.9745 -0.57 + 68.9946 CF3+ 1 68.9947 -0.82 + 75.0041 C3HF2+ 1 75.0041 0.57 + 84.9651 CClF2+ 1 84.9651 -0.55 + 90.9747 C3HClF+ 1 90.9745 1.49 + 99.9992 C4F2N+ 1 99.9993 -1.59 + 108.9653 C3ClF2+ 1 108.9651 1.38 + 109.9791 C5HClN+ 1 109.9792 -1.15 + 114.015 C5H2F2N+ 1 114.015 0.29 + 129.9855 C5H2ClFN+ 2 129.9854 0.26 + 132.0256 C5H4F2NO+ 1 132.0255 0.25 + 132.9655 C5ClF2+ 1 132.9651 2.85 + 137.974 C6HClNO+ 1 137.9741 -0.95 + 142.0099 C6H2F2NO+ 1 142.0099 0.17 + 144.0055 C6HF3N+ 1 144.0056 -0.24 + 147.996 C5H4ClFNO+ 1 147.996 -0.26 + 149.9915 C5H3ClF2N+ 1 149.9917 -1.36 + 152.9713 C5HClF3+ 1 152.9713 -0.26 + 157.9804 C6H2ClFNO+ 1 157.9803 0.3 + 159.976 C6HClF2N+ 1 159.976 -0.35 + 177.9866 C6H3ClF2NO+ 1 177.9866 -0.05 + 179.9822 C6H2ClF3N+ 1 179.9822 -0.21 + 197.9928 C6H4ClF3NO+ 1 197.9928 0.06 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 66.9745 312022.6 75 + 68.9946 219811 52 + 75.0041 148746.9 35 + 84.9651 342212.9 82 + 90.9747 196601.4 47 + 99.9992 94557.8 22 + 108.9653 331986.6 79 + 109.9791 146691.2 35 + 114.015 286743.6 69 + 129.9855 173752.9 41 + 132.0256 95983.5 23 + 132.9655 57278.2 13 + 137.974 429557.9 103 + 142.0099 337540 81 + 144.0055 171157.2 41 + 147.996 74006 17 + 149.9915 281370.8 67 + 152.9713 269131.4 64 + 157.9804 1049443 252 + 159.976 2047070.9 492 + 177.9866 216688 52 + 179.9822 4150454.2 999 + 197.9928 3681648.5 886 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050607.txt b/Eawag/MSBNK-Eawag-EQ01050607.txt new file mode 100644 index 00000000000..be1ce1e6510 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050607.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ01050607 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-4900000000-e89c360d6b73ad7f9b22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.98 + 66.9745 CHClF+ 1 66.9745 0.23 + 68.9946 CF3+ 1 68.9947 -0.27 + 75.0041 C3HF2+ 1 75.0041 -0.35 + 84.965 CClF2+ 1 84.9651 -0.73 + 84.984 C4H2Cl+ 1 84.984 0.81 + 90.9745 C3HClF+ 1 90.9745 0.06 + 92.9949 C3F3+ 1 92.9947 2.08 + 99.004 C5HF2+ 1 99.0041 -0.8 + 99.9995 C4F2N+ 1 99.9993 1.69 + 108.9651 C3ClF2+ 1 108.9651 -0.51 + 109.9791 C5HClN+ 1 109.9792 -0.66 + 114.0148 C5H2F2N+ 1 114.015 -1.52 + 123.9994 C6F2N+ 1 123.9993 0.26 + 127.9899 C5H3ClNO+ 1 127.9898 0.67 + 129.9853 C5H2ClFN+ 1 129.9854 -1.03 + 132.0254 C5H4F2NO+ 1 132.0255 -1.02 + 132.9652 C5ClF2+ 1 132.9651 0.79 + 137.9742 C6HClNO+ 1 137.9741 0.49 + 142.0098 C6H2F2NO+ 1 142.0099 -0.48 + 144.0056 C6HF3N+ 1 144.0056 0.39 + 147.996 C5H4ClFNO+ 1 147.996 -0.26 + 149.9922 C5H3ClF2N+ 3 149.9917 3.73 + 152.9711 C5HClF3+ 1 152.9713 -1.45 + 157.9805 C6H2ClFNO+ 1 157.9803 0.88 + 159.976 C6HClF2N+ 1 159.976 -0.16 + 177.9869 C6H3ClF2NO+ 2 177.9866 1.66 + 179.982 C6H2ClF3N+ 1 179.9822 -1.06 + 197.9931 C6H4ClF3NO+ 1 197.9928 1.68 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 51.0041 42595.2 24 + 66.9745 413769.5 233 + 68.9946 1217354.9 688 + 75.0041 521844.5 295 + 84.965 1022813.6 578 + 84.984 74502.9 42 + 90.9745 308760.5 174 + 92.9949 61285.9 34 + 99.004 41252.9 23 + 99.9995 464270.7 262 + 108.9651 1767101.2 999 + 109.9791 1535989.1 868 + 114.0148 146762.3 82 + 123.9994 60345.2 34 + 127.9899 197092.7 111 + 129.9853 264865.1 149 + 132.0254 71981.2 40 + 132.9652 228232.2 129 + 137.9742 378723.3 214 + 142.0098 183369.5 103 + 144.0056 109602.2 61 + 147.996 76864.5 43 + 149.9922 147779.1 83 + 152.9711 348924.5 197 + 157.9805 466252.3 263 + 159.976 1650861.6 933 + 177.9869 54394.2 30 + 179.982 468611.2 264 + 197.9931 196899.8 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050608.txt b/Eawag/MSBNK-Eawag-EQ01050608.txt new file mode 100644 index 00000000000..af191593c87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050608.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01050608 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aor-9700000000-fcf6bd6da9fbf8b13341 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.004 CHF2+ 1 51.0041 -2.46 + 66.9745 CHClF+ 1 66.9745 -0.91 + 68.9946 CF3+ 1 68.9947 -0.27 + 75.0042 C3HF2+ 1 75.0041 1.18 + 75.0104 C5HN+ 1 75.0104 1.02 + 76.0182 C5H2N+ 1 76.0182 0.16 + 83.9761 C4HCl+ 1 83.9761 -0.35 + 84.9651 CClF2+ 1 84.9651 -0.28 + 84.984 C4H2Cl+ 1 84.984 0.27 + 90.9747 C3HClF+ 1 90.9745 1.57 + 92.9946 C3F3+ 1 92.9947 -0.38 + 94.0087 C5HFN+ 1 94.0088 -0.81 + 99.9995 C4F2N+ 1 99.9993 1.92 + 102.9745 C4HClF+ 1 102.9745 -0.48 + 108.965 C3ClF2+ 1 108.9651 -0.79 + 109.9792 C5HClN+ 1 109.9792 -0.45 + 114.9745 C5HClF+ 1 114.9745 -0.14 + 116.995 C5F3+ 1 116.9947 3.28 + 123.9993 C6F2N+ 1 123.9993 0.07 + 125.0072 C6HF2N+ 1 125.0072 0.03 + 127.9898 C5H3ClNO+ 1 127.9898 0.02 + 129.9856 C5H2ClFN+ 2 129.9854 0.97 + 132.965 C5ClF2+ 1 132.9651 -1.05 + 137.9739 C6HClNO+ 1 137.9741 -1.72 + 152.9718 C5HClF3+ 1 152.9713 2.93 + 159.9758 C6HClF2N+ 1 159.976 -1.59 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 51.004 69707 27 + 66.9745 288784.5 114 + 68.9946 2350608.8 928 + 75.0042 621574.9 245 + 75.0104 738361.9 291 + 76.0182 79118.9 31 + 83.9761 87026.3 34 + 84.9651 1085947.8 429 + 84.984 120586 47 + 90.9747 270173 106 + 92.9946 120713.8 47 + 94.0087 30067.5 11 + 99.9995 425795.3 168 + 102.9745 28704.6 11 + 108.965 1616967.6 638 + 109.9792 2528068.8 999 + 114.9745 44712.5 17 + 116.995 59667.8 23 + 123.9993 168346.2 66 + 125.0072 133126.3 52 + 127.9898 259422 102 + 129.9856 83079.6 32 + 132.965 203447.3 80 + 137.9739 39353.8 15 + 152.9718 106301.1 42 + 159.9758 273171.9 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050609.txt b/Eawag/MSBNK-Eawag-EQ01050609.txt new file mode 100644 index 00000000000..68e71bceb69 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050609.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01050609 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.538 min +MS$FOCUSED_ION: BASE_PEAK 225.9876 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.9877 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0690-9300000000-b3374e56ef245eb22b06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.68 + 64.018 C4H2N+ 1 64.0182 -2.92 + 66.9746 CHClF+ 1 66.9745 0.57 + 66.999 CHF2O+ 1 66.999 -0.19 + 68.9946 CF3+ 1 68.9947 -0.49 + 75.0042 C3HF2+ 1 75.0041 1.68 + 75.0104 C5HN+ 1 75.0104 0.72 + 75.9994 C2F2N+ 1 75.9993 0.75 + 76.0182 C5H2N+ 1 76.0182 0.36 + 83.9761 C4HCl+ 1 83.9761 -0.89 + 84.9651 CClF2+ 1 84.9651 -0.64 + 84.9841 C4H2Cl+ 1 84.984 1.26 + 90.9745 C3HClF+ 1 90.9745 -0.44 + 92.9945 C3F3+ 1 92.9947 -1.2 + 94.0089 C5HFN+ 1 94.0088 1.06 + 99.0043 C5HF2+ 1 99.0041 2.12 + 99.9995 C4F2N+ 1 99.9993 1.92 + 102.9743 C4HClF+ 1 102.9745 -2.11 + 108.9651 C3ClF2+ 1 108.9651 -0.44 + 109.9791 C5HClN+ 1 109.9792 -0.59 + 123.9994 C6F2N+ 1 123.9993 0.38 + 125.0072 C6HF2N+ 1 125.0072 0.27 + 127.9899 C5H3ClNO+ 1 127.9898 1.15 + 132.9654 C5ClF2+ 1 132.9651 1.94 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 51.0041 103839.6 34 + 64.018 38224.9 12 + 66.9746 249678.3 82 + 66.999 43064 14 + 68.9946 3017117.8 999 + 75.0042 482953.2 159 + 75.0104 1809820.1 599 + 75.9994 62072.6 20 + 76.0182 253944.3 84 + 83.9761 194020.3 64 + 84.9651 938404.7 310 + 84.9841 82158.9 27 + 90.9745 191588.8 63 + 92.9945 139724.3 46 + 94.0089 73080 24 + 99.0043 51493.4 17 + 99.9995 224756.9 74 + 102.9743 40925.7 13 + 108.9651 1055175.8 349 + 109.9791 1375056.9 455 + 123.9994 116305.2 38 + 125.0072 51361.9 17 + 127.9899 74857.7 24 + 132.9654 132279.8 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050651.txt b/Eawag/MSBNK-Eawag-EQ01050651.txt new file mode 100644 index 00000000000..a8d5b5b42cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050651.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01050651 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-249 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.527 min +MS$FOCUSED_ION: BASE_PEAK 223.973 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.9732 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0910000000-6cb1c49a4f0abdbe0c92 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.9832 C6H2ClF3N- 1 179.9833 -0.72 + 223.973 C7H2ClF3NO2- 1 223.9732 -0.56 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 179.9832 114674776 999 + 223.973 25217462 219 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050652.txt b/Eawag/MSBNK-Eawag-EQ01050652.txt new file mode 100644 index 00000000000..b93de667af7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050652.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01050652 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-249 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.527 min +MS$FOCUSED_ION: BASE_PEAK 223.973 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.9732 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0900000000-086bf6998b60bf1e77bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.9833 C6H2ClF3N- 1 179.9833 -0.47 + 223.9737 C7H2ClF3NO2- 1 223.9732 2.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 179.9833 67142288 999 + 223.9737 708669.4 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01050653.txt b/Eawag/MSBNK-Eawag-EQ01050653.txt new file mode 100644 index 00000000000..5d4eff105c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01050653.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01050653 +RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10506 +CH$NAME: 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid (PCA) +CH$NAME: 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H3ClF3NO2 +CH$EXACT_MASS: 224.9804405 +CH$SMILES: C1=C(C=NC(=C1Cl)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14) +CH$LINK: PUBCHEM CID:2821908 +CH$LINK: INCHIKEY HXRMCZBDTDCCOP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-249 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.527 min +MS$FOCUSED_ION: BASE_PEAK 223.973 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.9732 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0900000000-0ad0c13588751cadad29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.9833 C6H2ClF3N- 1 179.9833 -0.38 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 179.9833 12038818 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060201.txt b/Eawag/MSBNK-Eawag-EQ01060201.txt new file mode 100644 index 00000000000..43e216a9962 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060201.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01060201 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-75a5841a741bc9881879 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 219.0569 C12H12O2P+ 1 219.0569 -0.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 219.0569 803120000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060202.txt b/Eawag/MSBNK-Eawag-EQ01060202.txt new file mode 100644 index 00000000000..122f9aa3a2e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060202.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01060202 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-5d99b66303be8f80186d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.01 C6H6O2P+ 1 141.01 0.25 + 201.0466 C12H10OP+ 1 201.0464 1.12 + 219.057 C12H12O2P+ 1 219.0569 0.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.01 23408594 36 + 201.0466 34015304 52 + 219.057 648787712 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060203.txt b/Eawag/MSBNK-Eawag-EQ01060203.txt new file mode 100644 index 00000000000..3907ad3d596 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060203.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01060203 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0290000000-c9b5742e505988c9aabb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.31 + 141.01 C6H6O2P+ 1 141.01 0.36 + 201.0465 C12H10OP+ 1 201.0464 0.51 + 219.057 C12H12O2P+ 1 219.0569 0.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.0541 5093174.5 19 + 141.01 95710720 359 + 201.0465 145644304 546 + 219.057 266168880 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060204.txt b/Eawag/MSBNK-Eawag-EQ01060204.txt new file mode 100644 index 00000000000..a2120e9030e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060204.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01060204 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udl-2390000000-9bf9806d48ac04f568f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.32 + 77.0386 C6H5+ 1 77.0386 0.67 + 79.0541 C6H7+ 1 79.0542 -1.02 + 95.0492 C6H7O+ 1 95.0491 0.42 + 141.01 C6H6O2P+ 1 141.01 0.25 + 173.0523 C11H10P+ 1 173.0515 4.76 + 201.0465 C12H10OP+ 1 201.0464 0.66 + 219.057 C12H12O2P+ 1 219.0569 0.42 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0386 5604467.5 32 + 77.0386 30860180 177 + 79.0541 7884273.5 45 + 95.0492 12870463 73 + 141.01 101335432 582 + 173.0523 8492508 48 + 201.0465 173891760 999 + 219.057 75891136 435 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060205.txt b/Eawag/MSBNK-Eawag-EQ01060205.txt new file mode 100644 index 00000000000..48415a03c94 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060205.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01060205 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-9570000000-cfee97432f51437663a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.04 + 53.0386 C4H5+ 1 53.0386 0.33 + 77.0386 C6H5+ 1 77.0386 0.18 + 79.0544 C6H7+ 1 79.0542 2.06 + 81.0334 C5H5O+ 1 81.0335 -0.72 + 94.0417 C6H6O+ 1 94.0413 3.65 + 95.005 C5H4P+ 1 95.0045 4.64 + 95.0492 C6H7O+ 1 95.0491 0.58 + 122.9994 C6H4OP+ 1 122.9994 -0.08 + 128.0625 C10H8+ 1 128.0621 3.81 + 129.0698 C10H9+ 1 129.0699 -0.94 + 141.01 C6H6O2P+ 1 141.01 0.25 + 154.0779 C12H10+ 1 154.0777 1.47 + 171.0357 C11H8P+ 1 171.0358 -0.48 + 173.0517 C11H10P+ 1 173.0515 1.5 + 183.0362 C12H8P+ 1 183.0358 2.36 + 201.0465 C12H10OP+ 1 201.0464 0.51 + 219.0569 C12H12O2P+ 1 219.0569 -0.07 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.023 1597405.6 15 + 53.0386 19667210 186 + 77.0386 88518824 841 + 79.0544 7575728.5 72 + 81.0334 1181386.1 11 + 94.0417 2420616.8 23 + 95.005 4591924.5 43 + 95.0492 34171484 324 + 122.9994 2324749.2 22 + 128.0625 2193778.2 20 + 129.0698 1946315.8 18 + 141.01 58500848 556 + 154.0779 3054911.5 29 + 171.0357 6220438 59 + 173.0517 24297022 230 + 183.0362 3647070.2 34 + 201.0465 105109320 999 + 219.0569 25753624 244 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060206.txt b/Eawag/MSBNK-Eawag-EQ01060206.txt new file mode 100644 index 00000000000..261d1bf8360 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060206.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01060206 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9210000000-f84e0c35d0a6be198234 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.07 + 53.0386 C4H5+ 1 53.0386 0.19 + 77.0386 C6H5+ 1 77.0386 0.48 + 79.0542 C6H7+ 1 79.0542 0.04 + 81.0337 C5H5O+ 1 81.0335 2.38 + 94.0413 C6H6O+ 1 94.0413 -0.65 + 95.0045 C5H4P+ 1 95.0045 0.38 + 95.0492 C6H7O+ 1 95.0491 0.34 + 122.9995 C6H4OP+ 1 122.9994 0.91 + 128.0622 C10H8+ 1 128.0621 1.3 + 129.0698 C10H9+ 1 129.0699 -0.35 + 133.02 C8H6P+ 1 133.0202 -1.5 + 141.01 C6H6O2P+ 1 141.01 0.14 + 153.0698 C12H9+ 1 153.0699 -0.43 + 154.0781 C12H10+ 1 154.0777 2.36 + 171.0359 C11H8P+ 1 171.0358 0.51 + 173.0516 C11H10P+ 1 173.0515 0.79 + 183.0358 C12H8P+ 1 183.0358 0.02 + 201.0465 C12H10OP+ 1 201.0464 0.51 + 219.057 C12H12O2P+ 1 219.0569 0.07 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.023 7898219 44 + 53.0386 34873012 197 + 77.0386 175996480 999 + 79.0542 5465346 31 + 81.0337 2734183.2 15 + 94.0413 4624990 26 + 95.0045 12000746 68 + 95.0492 68092928 386 + 122.9995 3284081.5 18 + 128.0622 5408352.5 30 + 129.0698 5218718 29 + 133.02 3957937.2 22 + 141.01 24193838 137 + 153.0698 1188352.1 6 + 154.0781 6169545.5 35 + 171.0359 10585133 60 + 173.0516 20693224 117 + 183.0358 4817548 27 + 201.0465 38824220 220 + 219.057 8915689 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060207.txt b/Eawag/MSBNK-Eawag-EQ01060207.txt new file mode 100644 index 00000000000..608a54ea4e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060207.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01060207 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-34d3fcae9ea9ead22c2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.83 + 51.023 C4H3+ 1 51.0229 0.47 + 53.0386 C4H5+ 1 53.0386 0.26 + 68.9891 C3H2P+ 1 68.9889 2.93 + 77.0386 C6H5+ 1 77.0386 0.28 + 78.0465 C6H6+ 1 78.0464 1.24 + 79.0545 C6H7+ 1 79.0542 3.22 + 81.0334 C5H5O+ 1 81.0335 -0.72 + 94.0415 C6H6O+ 1 94.0413 1.63 + 95.0045 C5H4P+ 1 95.0045 0.3 + 95.0492 C6H7O+ 1 95.0491 0.18 + 128.062 C10H8+ 1 128.0621 -0.13 + 129.07 C10H9+ 1 129.0699 0.72 + 133.0203 C8H6P+ 1 133.0202 1.02 + 141.0096 C6H6O2P+ 1 141.01 -2.46 + 153.0702 C12H9+ 1 153.0699 2.36 + 154.0783 C12H10+ 1 154.0777 3.65 + 171.0359 C11H8P+ 1 171.0358 0.6 + 173.0519 C11H10P+ 1 173.0515 2.38 + 183.0362 C12H8P+ 1 183.0358 2.11 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 50.0152 2681756 12 + 51.023 51435172 237 + 53.0386 37283488 171 + 68.9891 1213350.9 5 + 77.0386 216802064 999 + 78.0465 2589737.2 11 + 79.0545 3477216 16 + 81.0334 2538901.8 11 + 94.0415 5414020.5 24 + 95.0045 10991684 50 + 95.0492 69901288 322 + 128.062 5592902 25 + 129.07 3141507.8 14 + 133.0203 4178387.2 19 + 141.0096 1529730.2 7 + 153.0702 4274404 19 + 154.0783 2038379.4 9 + 171.0359 2640286 12 + 173.0519 1544898.8 7 + 183.0362 2636919.5 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060208.txt b/Eawag/MSBNK-Eawag-EQ01060208.txt new file mode 100644 index 00000000000..8d7d47bd07f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060208.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01060208 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-9000000000-a9665498de6bce2811a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.3 + 51.023 C4H3+ 1 51.0229 0.62 + 53.0386 C4H5+ 1 53.0386 0.62 + 68.989 C3H2P+ 1 68.9889 1.5 + 77.0386 C6H5+ 1 77.0386 0.57 + 78.0466 C6H6+ 1 78.0464 2.31 + 94.0414 C6H6O+ 1 94.0413 1.06 + 95.0047 C5H4P+ 1 95.0045 1.99 + 95.0492 C6H7O+ 1 95.0491 0.18 + 128.0624 C10H8+ 1 128.0621 2.5 + 133.0204 C8H6P+ 1 133.0202 1.48 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0151 9339091 62 + 51.023 150288944 999 + 53.0386 22168204 147 + 68.989 4252069 28 + 77.0386 146370416 972 + 78.0466 2142583 14 + 94.0414 3356973 22 + 95.0047 3763687.5 25 + 95.0492 35313936 234 + 128.0624 3478612.2 23 + 133.0204 2039505.9 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060209.txt b/Eawag/MSBNK-Eawag-EQ01060209.txt new file mode 100644 index 00000000000..1e4d06dab1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060209.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01060209 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-244 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.831 min +MS$FOCUSED_ION: BASE_PEAK 219.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.0569 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-ef96c025a7e175996af9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.39 + 51.023 C4H3+ 1 51.0229 0.55 + 53.0386 C4H5+ 1 53.0386 0.26 + 68.9891 C3H2P+ 1 68.9889 2.82 + 77.0386 C6H5+ 1 77.0386 0.48 + 78.0464 C6H6+ 1 78.0464 0.36 + 94.0418 C6H6O+ 1 94.0413 4.63 + 95.0491 C6H7O+ 1 95.0491 0.02 + 128.0621 C10H8+ 1 128.0621 0.11 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0151 25650812 134 + 51.023 190833984 999 + 53.0386 11532790 60 + 68.9891 4982497 26 + 77.0386 64164292 335 + 78.0464 2178546 11 + 94.0418 2342485.5 12 + 95.0491 18438376 96 + 128.0621 1924739.2 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060251.txt b/Eawag/MSBNK-Eawag-EQ01060251.txt new file mode 100644 index 00000000000..e0c013bfaf7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060251.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01060251 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-48bdd727af13b88f9c89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0425 C12H10O2P- 1 217.0424 0.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 217.0425 688296128 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060252.txt b/Eawag/MSBNK-Eawag-EQ01060252.txt new file mode 100644 index 00000000000..b34331a5c97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060252.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01060252 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-48bdd727af13b88f9c89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0425 C12H10O2P- 1 217.0424 0.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 217.0425 766679296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060253.txt b/Eawag/MSBNK-Eawag-EQ01060253.txt new file mode 100644 index 00000000000..984677c8339 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060253.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01060253 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-265a39eef3c40f5cc392 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9642 O2P- 1 62.9641 0.96 + 93.0345 C6H5O- 1 93.0346 -0.77 + 138.9953 C6H4O2P- 1 138.9954 -0.71 + 217.0425 C12H10O2P- 1 217.0424 0.51 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 62.9642 13444832 25 + 93.0345 3078016 5 + 138.9953 1775063.2 3 + 217.0425 518158528 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060254.txt b/Eawag/MSBNK-Eawag-EQ01060254.txt new file mode 100644 index 00000000000..aff9b03d6a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060254.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01060254 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2090000000-a7347f21f8cf30ede358 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9642 O2P- 1 62.9641 0.23 + 93.0345 C6H5O- 1 93.0346 -0.45 + 138.9952 C6H4O2P- 1 138.9954 -1.36 + 140.0033 C6H5O2P- 1 140.0033 0.2 + 215.0271 C12H8O2P- 1 215.0267 1.77 + 217.0425 C12H10O2P- 1 217.0424 0.51 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 62.9642 93072400 255 + 93.0345 16107135 44 + 138.9952 7866173.5 21 + 140.0033 1787577.2 4 + 215.0271 10888866 29 + 217.0425 364293120 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060255.txt b/Eawag/MSBNK-Eawag-EQ01060255.txt new file mode 100644 index 00000000000..a980dccb078 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060255.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01060255 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03xr-9050000000-68b78a44c7805dc8c105 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9641 O2P- 1 62.9641 0.11 + 77.0397 C6H5- 1 77.0397 0.55 + 93.0346 C6H5O- 1 93.0346 -0.2 + 138.9954 C6H4O2P- 1 138.9954 -0.49 + 140.0038 C6H5O2P- 1 140.0033 3.58 + 215.0267 C12H8O2P- 1 215.0267 -0.15 + 217.0425 C12H10O2P- 1 217.0424 0.51 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 62.9641 190766592 999 + 77.0397 1405071.6 7 + 93.0346 24815650 129 + 138.9954 6573713.5 34 + 140.0038 1682569.9 8 + 215.0267 12446186 65 + 217.0425 111494808 583 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060256.txt b/Eawag/MSBNK-Eawag-EQ01060256.txt new file mode 100644 index 00000000000..2efc52f9ef0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060256.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01060256 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-a6fa1651c52e555efb79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9642 O2P- 1 62.9641 0.17 + 93.0346 C6H5O- 1 93.0346 0.21 + 138.9958 C6H4O2P- 1 138.9954 2.81 + 215.0267 C12H8O2P- 1 215.0267 -0.36 + 217.0427 C12H10O2P- 1 217.0424 1.56 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 62.9642 221544496 999 + 93.0346 23606394 106 + 138.9958 2369576.5 10 + 215.0267 7215880.5 32 + 217.0427 17264884 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060257.txt b/Eawag/MSBNK-Eawag-EQ01060257.txt new file mode 100644 index 00000000000..b57a452bc6d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060257.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01060257 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-f9009dbc9b9a79c799c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9641 O2P- 1 62.9641 -0.01 + 65.0397 C5H5- 1 65.0397 -0.13 + 93.0346 C6H5O- 1 93.0346 -0.04 + 215.0273 C12H8O2P- 1 215.0267 2.62 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 62.9641 319610496 999 + 65.0397 971463.7 3 + 93.0346 17845476 55 + 215.0273 1192867.8 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060258.txt b/Eawag/MSBNK-Eawag-EQ01060258.txt new file mode 100644 index 00000000000..71c941be9fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060258.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01060258 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-fd2529cd5ffe1404ed4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9642 O2P- 1 62.9641 0.17 + 65.0396 C5H5- 1 65.0397 -0.48 + 93.0346 C6H5O- 1 93.0346 -0.04 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 62.9642 259006112 999 + 65.0396 1481138.6 5 + 93.0346 6880510.5 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01060259.txt b/Eawag/MSBNK-Eawag-EQ01060259.txt new file mode 100644 index 00000000000..e8f3d33c8d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01060259.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01060259 +RECORD_TITLE: Diphenylphosphinic Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10602 +CH$NAME: Diphenylphosphinic Acid +CH$NAME: diphenylphosphinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O2P +CH$EXACT_MASS: 218.04966659 +CH$SMILES: O=P(O)(c1ccccc1)c1ccccc1 +CH$IUPAC: InChI=1S/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: PUBCHEM CID:15567 +CH$LINK: INCHIKEY BEQVQKJCLJBTKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min +MS$FOCUSED_ION: BASE_PEAK 217.0424 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-5df487fe87c12335816c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9641 O2P- 1 62.9641 -0.13 + 93.0347 C6H5O- 1 93.0346 1.52 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 62.9641 270887136 999 + 93.0347 2820373.5 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064401.txt b/Eawag/MSBNK-Eawag-EQ01064401.txt new file mode 100644 index 00000000000..a0afa727c89 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064401.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01064401 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0090000000-5922cdbab762136f22d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 215.0816 C12H11N2O2+ 1 215.0815 0.39 + 243.1135 C14H15N2O2+ 1 243.1128 2.67 + 299.1752 C18H23N2O2+ 1 299.1754 -0.52 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 215.0816 17498368 31 + 243.1135 1493273.8 2 + 299.1752 562186112 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064402.txt b/Eawag/MSBNK-Eawag-EQ01064402.txt new file mode 100644 index 00000000000..d267ce72439 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064402.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01064402 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0090000000-c441400abbb26ca4e665 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.07 C4H9+ 1 57.0699 2.37 + 85.1012 C6H13+ 1 85.1012 0.04 + 100.1122 C6H14N+ 1 100.1121 0.88 + 187.0867 C11H11N2O+ 1 187.0866 0.61 + 200.0705 C12H10NO2+ 1 200.0706 -0.38 + 215.0815 C12H11N2O2+ 1 215.0815 -0.11 + 241.0968 C14H13N2O2+ 1 241.0972 -1.63 + 243.1131 C14H15N2O2+ 1 243.1128 1.29 + 256.1207 C15H16N2O2+ 1 256.1206 0.39 + 299.1753 C18H23N2O2+ 1 299.1754 -0.31 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.07 1431284.8 3 + 85.1012 6063306 13 + 100.1122 5423833.5 11 + 187.0867 8180295.5 17 + 200.0705 2939787.8 6 + 215.0815 143322496 310 + 241.0968 2037357.9 4 + 243.1131 16428778 35 + 256.1207 12420856 26 + 299.1753 461141440 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064403.txt b/Eawag/MSBNK-Eawag-EQ01064403.txt new file mode 100644 index 00000000000..1d7f60a10f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064403.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01064403 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kn-0290000000-ef57451dcebd7c101f90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.16 + 58.0652 C3H8N+ 1 58.0651 0.78 + 85.1011 C6H13+ 1 85.1012 -1.04 + 94.065 C6H8N+ 1 94.0651 -1.11 + 100.112 C6H14N+ 1 100.1121 -0.57 + 170.0603 C11H8NO+ 1 170.06 1.43 + 172.0751 C11H10NO+ 1 172.0757 -3.17 + 187.0866 C11H11N2O+ 1 187.0866 0.12 + 198.0555 C12H8NO2+ 1 198.055 2.51 + 200.0707 C12H10NO2+ 1 200.0706 0.68 + 201.0781 C12H11NO2+ 1 201.0784 -1.51 + 215.0815 C12H11N2O2+ 1 215.0815 -0.11 + 216.0884 C12H12N2O2+ 1 216.0893 -4.48 + 241.0972 C14H13N2O2+ 1 241.0972 0.33 + 243.1129 C14H15N2O2+ 1 243.1128 0.48 + 256.1205 C15H16N2O2+ 1 256.1206 -0.32 + 299.1754 C18H23N2O2+ 1 299.1754 -0.11 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0699 4377133 41 + 58.0652 3220038 30 + 85.1011 3841514.5 36 + 94.065 8029955 76 + 100.112 10886679 103 + 170.0603 4114331 39 + 172.0751 2343645 22 + 187.0866 65497840 624 + 198.0555 2689583 25 + 200.0707 11963494 114 + 201.0781 5022100.5 47 + 215.0815 89996392 858 + 216.0884 4936981.5 47 + 241.0972 50208676 478 + 243.1129 13306383 126 + 256.1205 47028864 448 + 299.1754 104749528 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064404.txt b/Eawag/MSBNK-Eawag-EQ01064404.txt new file mode 100644 index 00000000000..44d953d88f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064404.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01064404 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000f-1690000000-3300959761aa6a99bb0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.95 + 57.0698 C4H9+ 1 57.0699 -1.17 + 58.0652 C3H8N+ 1 58.0651 0.52 + 84.0443 C4H6NO+ 1 84.0444 -1.08 + 85.1011 C6H13+ 1 85.1012 -0.95 + 93.0573 C6H7N+ 1 93.0573 -0.08 + 94.0651 C6H8N+ 1 94.0651 0.18 + 100.112 C6H14N+ 1 100.1121 -1.02 + 104.0492 C7H6N+ 1 104.0495 -3.12 + 109.0282 C6H5O2+ 1 109.0284 -1.85 + 118.065 C8H8N+ 1 118.0651 -0.96 + 146.0598 C9H8NO+ 1 146.06 -1.54 + 159.0914 C10H11N2+ 1 159.0917 -1.81 + 170.06 C11H8NO+ 1 170.06 -0.45 + 172.0752 C11H10NO+ 1 172.0757 -2.9 + 187.0865 C11H11N2O+ 1 187.0866 -0.36 + 198.0544 C12H8NO2+ 1 198.055 -2.8 + 200.0701 C12H10NO2+ 1 200.0706 -2.52 + 201.0778 C12H11NO2+ 1 201.0784 -3.1 + 215.0813 C12H11N2O2+ 1 215.0815 -1.1 + 216.0891 C12H12N2O2+ 1 216.0893 -1.16 + 227.0816 C13H11N2O2+ 1 227.0815 0.35 + 241.0971 C14H13N2O2+ 1 241.0972 -0.05 + 243.1127 C14H15N2O2+ 1 243.1128 -0.46 + 256.1202 C15H16N2O2+ 1 256.1206 -1.51 + 299.1756 C18H23N2O2+ 1 299.1754 0.81 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 55.0178 1944138.6 16 + 57.0698 4959806 43 + 58.0652 3349145.5 29 + 84.0443 4798715.5 41 + 85.1011 1613415 14 + 93.0573 3129406.8 27 + 94.0651 6532336 56 + 100.112 3910758 33 + 104.0492 1861205.8 16 + 109.0282 1566186 13 + 118.065 2302712.2 20 + 146.0598 3956581.5 34 + 159.0914 1823363.8 15 + 170.06 8959286 77 + 172.0752 4589225 39 + 187.0865 108817408 945 + 198.0544 1708731.8 14 + 200.0701 7709932 66 + 201.0778 4470140.5 38 + 215.0813 25999328 225 + 216.0891 7162289 62 + 227.0816 3136151.2 27 + 241.0971 114964168 999 + 243.1127 2564465.5 22 + 256.1202 13236561 115 + 299.1756 5104185.5 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064405.txt b/Eawag/MSBNK-Eawag-EQ01064405.txt new file mode 100644 index 00000000000..b1bec2c41de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064405.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ01064405 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000f-2960000000-449069965e777da745ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.23 + 57.0698 C4H9+ 1 57.0699 -2.18 + 58.0651 C3H8N+ 1 58.0651 -0.33 + 67.0178 C4H3O+ 1 67.0178 0.05 + 68.0133 C3H2NO+ 1 68.0131 2.43 + 84.0444 C4H6NO+ 1 84.0444 0.55 + 93.0572 C6H7N+ 1 93.0573 -1.06 + 94.0651 C6H8N+ 1 94.0651 -0.71 + 104.0494 C7H6N+ 1 104.0495 -0.7 + 109.0287 C6H5O2+ 1 109.0284 2.91 + 110.0475 C5H6N2O+ 1 110.0475 0.37 + 115.0543 C9H7+ 1 115.0542 0.81 + 117.0697 C9H9+ 1 117.0699 -1.33 + 118.0651 C8H8N+ 1 118.0651 -0.12 + 120.0808 C8H10N+ 1 120.0808 0.16 + 123.044 C7H7O2+ 1 123.0441 -0.17 + 130.0654 C9H8N+ 1 130.0651 1.92 + 142.0651 C10H8N+ 1 142.0651 -0.1 + 143.0729 C10H9N+ 1 143.073 -0.19 + 144.0443 C9H6NO+ 1 144.0444 -0.85 + 144.0812 C10H10N+ 1 144.0808 3.11 + 146.0599 C9H8NO+ 1 146.06 -0.81 + 148.0396 C8H6NO2+ 1 148.0393 1.77 + 154.0656 C11H8N+ 1 154.0651 3.07 + 158.0841 C10H10N2+ 1 158.0838 1.34 + 159.092 C10H11N2+ 1 159.0917 2.02 + 170.0599 C11H8NO+ 1 170.06 -0.63 + 182.0608 C12H8NO+ 1 182.06 4.24 + 187.0866 C11H11N2O+ 1 187.0866 0.29 + 199.0624 C12H9NO2+ 1 199.0628 -1.86 + 200.0704 C12H10NO2+ 1 200.0706 -0.99 + 201.0789 C12H11NO2+ 1 201.0784 2.36 + 215.0819 C12H11N2O2+ 1 215.0815 2.02 + 216.0898 C12H12N2O2+ 1 216.0893 2.23 + 226.0744 C13H10N2O2+ 1 226.0737 3.31 + 227.0819 C13H11N2O2+ 1 227.0815 1.62 + 241.0972 C14H13N2O2+ 1 241.0972 0.14 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 55.0179 2920323.8 30 + 57.0698 4735143.5 49 + 58.0651 1947848.8 20 + 67.0178 2763462.2 28 + 68.0133 1969322.5 20 + 84.0444 13543969 142 + 93.0572 5176297 54 + 94.0651 6178860.5 64 + 104.0494 10594551 111 + 109.0287 1397337.1 14 + 110.0475 1705642.8 17 + 115.0543 2419794 25 + 117.0697 1081202.6 11 + 118.0651 6008722 63 + 120.0808 3291257 34 + 123.044 1048704.1 11 + 130.0654 2165307.5 22 + 142.0651 7648030 80 + 143.0729 1506385 15 + 144.0443 1590184.1 16 + 144.0812 4711089 49 + 146.0599 9297654 97 + 148.0396 2096125.6 21 + 154.0656 3057158.2 32 + 158.0841 1987247.9 20 + 159.092 4568508 47 + 170.0599 16632187 174 + 182.0608 2550486.8 26 + 187.0866 85668288 898 + 199.0624 1009350.7 10 + 200.0704 10759563 112 + 201.0789 2249065 23 + 215.0819 3160563 33 + 216.0898 7528553.5 78 + 226.0744 2513794 26 + 227.0819 2984154.5 31 + 241.0972 95221328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064406.txt b/Eawag/MSBNK-Eawag-EQ01064406.txt new file mode 100644 index 00000000000..740e3503989 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064406.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ01064406 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f76-3920000000-bfef6a773c898181f268 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.32 + 55.0178 C3H3O+ 1 55.0178 -0.53 + 57.0699 C4H9+ 1 57.0699 1.16 + 58.0651 C3H8N+ 1 58.0651 -0.53 + 67.0178 C4H3O+ 1 67.0178 -0.06 + 68.0131 C3H2NO+ 1 68.0131 0.86 + 70.0286 C3H4NO+ 1 70.0287 -2.39 + 77.0386 C6H5+ 1 77.0386 0.67 + 84.0444 C4H6NO+ 1 84.0444 0.37 + 91.0541 C7H7+ 1 91.0542 -1.25 + 92.0497 C6H6N+ 1 92.0495 2.38 + 93.0572 C6H7N+ 1 93.0573 -0.82 + 94.0652 C6H8N+ 1 94.0651 0.83 + 95.049 C6H7O+ 1 95.0491 -1.11 + 104.0495 C7H6N+ 1 104.0495 0.55 + 105.0451 C6H5N2+ 1 105.0447 3.35 + 110.0475 C5H6N2O+ 1 110.0475 0.44 + 111.0555 C5H7N2O+ 1 111.0553 1.62 + 115.0541 C9H7+ 1 115.0542 -0.84 + 117.0575 C8H7N+ 1 117.0573 1.83 + 117.0694 C9H9+ 1 117.0699 -3.67 + 118.0649 C8H8N+ 1 118.0651 -2.12 + 120.081 C8H10N+ 1 120.0808 1.94 + 124.0394 C6H6NO2+ 1 124.0393 1.1 + 130.0656 C9H8N+ 1 130.0651 3.8 + 142.0651 C10H8N+ 1 142.0651 -0.31 + 143.073 C10H9N+ 1 143.073 0.34 + 144.0446 C9H6NO+ 1 144.0444 1.16 + 144.0805 C10H10N+ 1 144.0808 -1.76 + 146.0602 C9H8NO+ 1 146.06 0.97 + 148.0394 C8H6NO2+ 1 148.0393 0.74 + 154.0648 C11H8N+ 1 154.0651 -1.98 + 158.0843 C10H10N2+ 1 158.0838 2.69 + 159.0921 C10H11N2+ 1 159.0917 2.98 + 170.0599 C11H8NO+ 1 170.06 -0.99 + 172.0758 C11H10NO+ 1 172.0757 0.91 + 182.0601 C12H8NO+ 1 182.06 0.22 + 187.0867 C11H11N2O+ 1 187.0866 0.61 + 199.0631 C12H9NO2+ 1 199.0628 1.67 + 200.0704 C12H10NO2+ 1 200.0706 -0.92 + 227.0818 C13H11N2O2+ 1 227.0815 1.15 + 241.0971 C14H13N2O2+ 1 241.0972 -0.05 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 53.0385 1191784.2 42 + 55.0178 5047118.5 179 + 57.0699 3332492.8 118 + 58.0651 1178791.4 41 + 67.0178 3419993.5 121 + 68.0131 2922454.8 103 + 70.0286 1475069.1 52 + 77.0386 3512214.5 124 + 84.0444 10154279 360 + 91.0541 1043277.9 37 + 92.0497 1565339.1 55 + 93.0572 6146949 218 + 94.0652 3705871.2 131 + 95.049 2515946 89 + 104.0495 13112266 465 + 105.0451 1331476.8 47 + 110.0475 2266112 80 + 111.0555 1052674.9 37 + 115.0541 8266726 293 + 117.0575 2051148.9 72 + 117.0694 1793995.2 63 + 118.0649 8383004.5 297 + 120.081 2406185.5 85 + 124.0394 1508121.6 53 + 130.0656 2942517.5 104 + 142.0651 9614873 341 + 143.073 2191675 77 + 144.0446 2831530 100 + 144.0805 6775375.5 240 + 146.0602 8922165 316 + 148.0394 1886560.8 66 + 154.0648 4788103.5 169 + 158.0843 2785689 98 + 159.0921 3313808.5 117 + 170.0599 8731311 309 + 172.0758 9292819 329 + 182.0601 2129434.2 75 + 187.0867 25577960 907 + 199.0631 1656947.6 58 + 200.0704 10688177 379 + 227.0818 2503528.2 88 + 241.0971 28155916 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064407.txt b/Eawag/MSBNK-Eawag-EQ01064407.txt new file mode 100644 index 00000000000..623058d6d68 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064407.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ01064407 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016u-7900000000-80a24e530a5097853b0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.84 + 53.0386 C4H5+ 1 53.0386 1.34 + 54.0339 C3H4N+ 1 54.0338 2.15 + 55.0178 C3H3O+ 1 55.0178 -0.67 + 57.0699 C4H9+ 1 57.0699 0.9 + 65.0388 C5H5+ 1 65.0386 2.92 + 66.0339 C4H4N+ 1 66.0338 0.68 + 67.018 C4H3O+ 1 67.0178 1.76 + 67.0416 C4H5N+ 1 67.0417 -0.49 + 68.013 C3H2NO+ 1 68.0131 -1.61 + 77.0386 C6H5+ 1 77.0386 -0.12 + 78.0464 C6H6+ 1 78.0464 0.36 + 81.0334 C5H5O+ 1 81.0335 -0.63 + 82.0527 C4H6N2+ 1 82.0525 1.37 + 84.0446 C4H6NO+ 1 84.0444 2.01 + 91.0542 C7H7+ 1 91.0542 -0.75 + 92.0495 C6H6N+ 1 92.0495 0.39 + 93.0572 C6H7N+ 1 93.0573 -1.23 + 94.0652 C6H8N+ 1 94.0651 0.67 + 95.0491 C6H7O+ 1 95.0491 -0.7 + 96.0446 C5H6NO+ 1 96.0444 2.68 + 103.0544 C8H7+ 1 103.0542 1.84 + 104.0495 C7H6N+ 1 104.0495 -0.19 + 105.0447 C6H5N2+ 1 105.0447 -0.14 + 110.0477 C5H6N2O+ 1 110.0475 2.31 + 111.0553 C5H7N2O+ 1 111.0553 0.52 + 115.0541 C9H7+ 1 115.0542 -1.18 + 116.0496 C8H6N+ 1 116.0495 1.24 + 117.0575 C8H7N+ 1 117.0573 2.02 + 117.07 C9H9+ 1 117.0699 0.82 + 118.0649 C8H8N+ 1 118.0651 -1.86 + 120.0808 C8H10N+ 1 120.0808 0.61 + 127.0545 C10H7+ 1 127.0542 2.32 + 128.0501 C9H6N+ 1 128.0495 4.78 + 130.0653 C9H8N+ 1 130.0651 0.98 + 140.0494 C10H6N+ 1 140.0495 -0.46 + 142.0653 C10H8N+ 1 142.0651 1.19 + 143.0732 C10H9N+ 1 143.073 1.41 + 144.0805 C10H10N+ 1 144.0808 -2.18 + 146.0598 C9H8NO+ 1 146.06 -1.43 + 154.0652 C11H8N+ 1 154.0651 0.49 + 155.0602 C10H7N2+ 1 155.0604 -1.24 + 158.0838 C10H10N2+ 1 158.0838 -0.59 + 170.0598 C11H8NO+ 1 170.06 -1.26 + 172.076 C11H10NO+ 1 172.0757 1.53 + 200.0709 C12H10NO2+ 1 200.0706 1.52 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 51.023 2518196.8 140 + 53.0386 3927268.8 218 + 54.0339 1520442.1 84 + 55.0178 4627865.5 257 + 57.0699 1675949.6 93 + 65.0388 2510140.2 139 + 66.0339 2557623 142 + 67.018 2624595.8 146 + 67.0416 929894.6 51 + 68.013 8848108 492 + 77.0386 17936874 999 + 78.0464 1411378.1 78 + 81.0334 1338099.2 74 + 82.0527 7181346 399 + 84.0446 4259889.5 237 + 91.0542 8607948 479 + 92.0495 2084278.1 116 + 93.0572 11526427 641 + 94.0652 2290517.2 127 + 95.0491 8077329.5 449 + 96.0446 1240412.5 69 + 103.0544 1839076 102 + 104.0495 10555146 587 + 105.0447 6715936.5 374 + 110.0477 2632680.5 146 + 111.0553 3441876.2 191 + 115.0541 17709148 986 + 116.0496 4372485 243 + 117.0575 5556706.5 309 + 117.07 4253402.5 236 + 118.0649 9188582 511 + 120.0808 1310855.9 73 + 127.0545 2210940.5 123 + 128.0501 5980796.5 333 + 130.0653 4170973.5 232 + 140.0494 2294416 127 + 142.0653 4818981 268 + 143.0732 5654400.5 314 + 144.0805 5621268.5 313 + 146.0598 6583680 366 + 154.0652 4086148.8 227 + 155.0602 2062184.5 114 + 158.0838 2779780.5 154 + 170.0598 2612483.5 145 + 172.076 2714788 151 + 200.0709 1580913.9 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064408.txt b/Eawag/MSBNK-Eawag-EQ01064408.txt new file mode 100644 index 00000000000..7a37a407bbe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064408.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01064408 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ou-9400000000-716c15507bfdd6b9edbd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.29 + 53.0385 C4H5+ 1 53.0386 -1.97 + 54.0338 C3H4N+ 1 54.0338 0.11 + 55.0179 C3H3O+ 1 55.0178 1.97 + 65.0387 C5H5+ 1 65.0386 1.52 + 66.0341 C4H4N+ 1 66.0338 4.38 + 66.0464 C5H6+ 1 66.0464 -0.06 + 67.0417 C4H5N+ 1 67.0417 0.42 + 68.0131 C3H2NO+ 1 68.0131 0.3 + 70.0288 C3H4NO+ 1 70.0287 0.55 + 77.0385 C6H5+ 1 77.0386 -0.52 + 78.0462 C6H6+ 1 78.0464 -3.07 + 82.0525 C4H6N2+ 1 82.0525 -1.14 + 89.0388 C7H5+ 1 89.0386 2.61 + 91.0542 C7H7+ 1 91.0542 -0.33 + 93.0572 C6H7N+ 1 93.0573 -1.23 + 95.0492 C6H7O+ 1 95.0491 0.66 + 103.0541 C8H7+ 1 103.0542 -1.12 + 104.0495 C7H6N+ 1 104.0495 -0.04 + 105.0446 C6H5N2+ 1 105.0447 -1.37 + 115.0543 C9H7+ 1 115.0542 1.01 + 116.0497 C8H6N+ 1 116.0495 1.89 + 117.0575 C8H7N+ 1 117.0573 1.76 + 118.0657 C8H8N+ 1 118.0651 4.47 + 128.0498 C9H6N+ 1 128.0495 2.52 + 130.0654 C9H8N+ 1 130.0651 2.39 + 142.065 C10H8N+ 1 142.0651 -1.17 + 143.073 C10H9N+ 1 143.073 0.02 + 146.0604 C9H8NO+ 1 146.06 2.33 + 154.065 C11H8N+ 1 154.0651 -0.99 + 155.0603 C10H7N2+ 1 155.0604 -0.26 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 51.023 10066266 378 + 53.0385 4257329.5 160 + 54.0338 2908612.2 109 + 55.0179 1881044.6 70 + 65.0387 5649370.5 212 + 66.0341 1418191.6 53 + 66.0464 2280234 85 + 67.0417 1052717.4 39 + 68.0131 7515848 282 + 70.0288 1603279.1 60 + 77.0385 26578826 999 + 78.0462 1540060.9 57 + 82.0525 8110870 304 + 89.0388 4414531.5 165 + 91.0542 9835267 369 + 93.0572 7669899 288 + 95.0492 8682217 326 + 103.0541 1798041.2 67 + 104.0495 2393098.5 89 + 105.0446 8581204 322 + 115.0543 12411889 466 + 116.0497 2822108.5 106 + 117.0575 4459175 167 + 118.0657 1439918.4 54 + 128.0498 3329943.2 125 + 130.0654 2477788 93 + 142.065 2071205.4 77 + 143.073 2710325.5 101 + 146.0604 1745788.2 65 + 154.065 1614679.8 60 + 155.0603 1725279 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064409.txt b/Eawag/MSBNK-Eawag-EQ01064409.txt new file mode 100644 index 00000000000..dea45d42db8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064409.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01064409 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-326 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.412 min +MS$FOCUSED_ION: BASE_PEAK 299.1751 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gdl-9100000000-725adcf01a73aa1448b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.1 + 53.0386 C4H5+ 1 53.0386 0.26 + 54.0338 C3H4N+ 1 54.0338 0.04 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0338 C4H4N+ 1 66.0338 -0.36 + 66.0464 C5H6+ 1 66.0464 -0.17 + 68.0132 C3H2NO+ 1 68.0131 1.76 + 77.0386 C6H5+ 1 77.0386 0.38 + 81.0449 C4H5N2+ 1 81.0447 2.54 + 82.0526 C4H6N2+ 1 82.0525 0.26 + 89.0385 C7H5+ 1 89.0386 -1.24 + 91.0542 C7H7+ 1 91.0542 -0.83 + 93.0574 C6H7N+ 1 93.0573 0.66 + 94.0417 C6H6O+ 1 94.0413 3.65 + 95.0492 C6H7O+ 1 95.0491 0.34 + 103.0543 C8H7+ 1 103.0542 0.65 + 105.0448 C6H5N2+ 1 105.0447 0.81 + 115.0541 C9H7+ 1 115.0542 -0.98 + 117.0575 C8H7N+ 1 117.0573 1.44 + 130.0649 C9H8N+ 1 130.0651 -1.83 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.0229 17081792 859 + 53.0386 4507230 226 + 54.0338 3359928.5 169 + 65.0386 8475516 426 + 66.0338 1533806.2 77 + 66.0464 2820056.2 141 + 68.0132 6200824.5 312 + 77.0386 19852692 999 + 81.0449 1198989.1 60 + 82.0526 4612083 232 + 89.0385 7225575 363 + 91.0542 6477430.5 325 + 93.0574 5281227.5 265 + 94.0417 1148109.9 57 + 95.0492 8800141 442 + 103.0543 878069.1 44 + 105.0448 6601189 332 + 115.0541 8363238 420 + 117.0575 3283760.8 165 + 130.0649 990387.8 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064451.txt b/Eawag/MSBNK-Eawag-EQ01064451.txt new file mode 100644 index 00000000000..4b326aa719f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064451.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01064451 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-324 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.401 min +MS$FOCUSED_ION: BASE_PEAK 423.0334 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1609 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0090000000-9d343c43c40cdc48cb48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 297.161 C18H21N2O2- 1 297.1609 0.36 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 297.161 1067715.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064452.txt b/Eawag/MSBNK-Eawag-EQ01064452.txt new file mode 100644 index 00000000000..1ddf0297088 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064452.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01064452 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-324 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.401 min +MS$FOCUSED_ION: BASE_PEAK 423.0334 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1609 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0090000000-c2ba563c6190a895e791 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 212.06 C12H8N2O2- 1 212.0591 4.07 + 213.0673 C12H9N2O2- 1 213.067 1.7 + 297.1608 C18H21N2O2- 1 297.1609 -0.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 212.06 8672.4 9 + 213.0673 9007.7 10 + 297.1608 886499.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01064453.txt b/Eawag/MSBNK-Eawag-EQ01064453.txt new file mode 100644 index 00000000000..6dd338951a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01064453.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01064453 +RECORD_TITLE: 6PPD-Quinone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10644 +CH$NAME: 6PPD-Quinone +CH$NAME: 2-anilino-5-(4-methylpentan-2-ylamino)cyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22N2O2 +CH$EXACT_MASS: 298.168127949 +CH$SMILES: CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O +CH$IUPAC: InChI=1S/C18H22N2O2/c1-12(2)9-13(3)19-15-10-18(22)16(11-17(15)21)20-14-7-5-4-6-8-14/h4-8,10-13,19-20H,9H2,1-3H3 +CH$LINK: PUBCHEM CID:154926030 +CH$LINK: INCHIKEY UBMGKRIXKUIXFQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-324 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.401 min +MS$FOCUSED_ION: BASE_PEAK 423.0334 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1609 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0190000000-c2adf47915437c1ec689 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 0.23 + 107.0252 C5H3N2O- 1 107.0251 1.04 + 109.0168 C5H3NO2- 1 109.0169 -0.84 + 184.0643 C11H8N2O- 1 184.0642 0.63 + 186.0562 C11H8NO2- 1 186.0561 0.7 + 211.0514 C12H7N2O2- 1 211.0513 0.32 + 212.0593 C12H8N2O2- 1 212.0591 0.76 + 213.0675 C12H9N2O2- 1 213.067 2.48 + 239.0822 C14H11N2O2- 1 239.0826 -1.6 + 240.0907 C14H12N2O2- 1 240.0904 1.34 + 297.1609 C18H21N2O2- 1 297.1609 0.16 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 65.9986 13896.5 33 + 107.0252 9762.2 23 + 109.0168 26365 64 + 184.0643 25152.6 61 + 186.0562 19630.4 47 + 211.0514 20133.3 49 + 212.0593 68549.3 167 + 213.0675 68986.6 168 + 239.0822 23545 57 + 240.0907 44872.3 109 + 297.1609 408815.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075401.txt b/Eawag/MSBNK-Eawag-EQ01075401.txt new file mode 100644 index 00000000000..a061b6c0e13 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075401.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01075401 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-173eee703eec15e5403e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 242.1287 C14H16N3O+ 1 242.1288 -0.5 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 242.1287 909016448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075402.txt b/Eawag/MSBNK-Eawag-EQ01075402.txt new file mode 100644 index 00000000000..c19c75867c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075402.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01075402 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-173eee703eec15e5403e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 242.1287 C14H16N3O+ 1 242.1288 -0.25 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 242.1287 876757184 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075403.txt b/Eawag/MSBNK-Eawag-EQ01075403.txt new file mode 100644 index 00000000000..140d08aa58a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075403.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01075403 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-1bd6a9e910a548dc7276 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.081 C7H10N+ 1 108.0808 2.08 + 133.0759 C8H9N2+ 1 133.076 -1.15 + 160.0757 C10H10NO+ 1 160.0757 -0.13 + 201.1018 C12H13N2O+ 1 201.1022 -1.99 + 242.1286 C14H16N3O+ 1 242.1288 -0.69 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 108.081 8548348 9 + 133.0759 6008679.5 6 + 160.0757 4207051 4 + 201.1018 4986876.5 5 + 242.1286 872276544 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075404.txt b/Eawag/MSBNK-Eawag-EQ01075404.txt new file mode 100644 index 00000000000..b6604b40ad7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075404.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ01075404 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0390000000-77d2a0572a34e21c8d0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.53 + 67.0541 C5H7+ 1 67.0542 -1.33 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 81.0698 C6H9+ 1 81.0699 -1.39 + 82.065 C5H8N+ 1 82.0651 -1.08 + 91.0543 C7H7+ 1 91.0542 1.01 + 92.0492 C6H6N+ 1 92.0495 -3.09 + 93.0573 C6H7N+ 1 93.0573 0.25 + 94.065 C6H8N+ 1 94.0651 -1.6 + 106.0652 C7H8N+ 1 106.0651 0.65 + 108.0444 C6H6NO+ 1 108.0444 0.25 + 108.0681 C6H8N2+ 1 108.0682 -1.29 + 108.0808 C7H10N+ 1 108.0808 -0.18 + 109.0522 C6H7NO+ 1 109.0522 0.12 + 109.076 C6H9N2+ 1 109.076 0.21 + 110.0595 C6H8NO+ 1 110.06 -4.51 + 116.0496 C8H6N+ 1 116.0495 1.04 + 118.0526 C7H6N2+ 1 118.0525 0.75 + 123.092 C7H11N2+ 1 123.0917 2.4 + 132.0682 C8H8N2+ 1 132.0682 -0.25 + 133.076 C8H9N2+ 1 133.076 -0.23 + 134.0598 C8H8NO+ 1 134.06 -1.76 + 135.0552 C7H7N2O+ 1 135.0553 -0.47 + 159.0549 C9H7N2O+ 1 159.0553 -2.34 + 160.0758 C10H10NO+ 1 160.0757 0.73 + 161.0707 C9H9N2O+ 1 161.0709 -1.23 + 175.0871 C10H11N2O+ 1 175.0866 2.78 + 200.0818 C11H10N3O+ 1 200.0818 -0.25 + 201.1028 C12H13N2O+ 1 201.1022 2.71 + 210.0789 C13H10N2O+ 1 210.0788 0.66 + 214.1335 C13H16N3+ 1 214.1339 -1.69 + 224.1189 C14H14N3+ 1 224.1182 2.91 + 225.1027 C14H13N2O+ 1 225.1022 2.19 + 226.0971 C13H12N3O+ 1 226.0975 -1.91 + 227.1044 C13H13N3O+ 1 227.1053 -3.98 + 242.1287 C14H16N3O+ 1 242.1288 -0.18 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 65.0383 1877572.4 4 + 67.0541 3597478.5 8 + 80.0494 3656394 9 + 81.0698 2445147.8 6 + 82.065 3474020 8 + 91.0543 8821446 21 + 92.0492 3109008.2 7 + 93.0573 16440799 40 + 94.065 3654514.8 9 + 106.0652 13179816 32 + 108.0444 7694987 19 + 108.0681 3483939.5 8 + 108.0808 39481864 98 + 109.0522 9517798 23 + 109.076 3239390 8 + 110.0595 2730708 6 + 116.0496 2292810.2 5 + 118.0526 4257814.5 10 + 123.092 7369729 18 + 132.0682 4280334 10 + 133.076 20701098 51 + 134.0598 6467430.5 16 + 135.0552 13519656 33 + 159.0549 4765311 11 + 160.0758 12463632 30 + 161.0707 2756153 6 + 175.0871 5463847.5 13 + 200.0818 5092389 12 + 201.1028 7893158 19 + 210.0789 3497399 8 + 214.1335 6390246 15 + 224.1189 4233230 10 + 225.1027 10903680 27 + 226.0971 12183015 30 + 227.1044 3334775 8 + 242.1287 402039264 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075405.txt b/Eawag/MSBNK-Eawag-EQ01075405.txt new file mode 100644 index 00000000000..b3c3ae6e75d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075405.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-Eawag-EQ01075405 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052f-5950000000-5d4d574b6b6f0c407660 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.34 + 67.0542 C5H7+ 1 67.0542 -0.76 + 68.0495 C4H6N+ 1 68.0495 -0.16 + 79.0541 C6H7+ 1 79.0542 -2.18 + 80.0494 C5H6N+ 1 80.0495 -0.7 + 81.0338 C5H5O+ 1 81.0335 3.23 + 81.0699 C6H9+ 1 81.0699 0.58 + 82.065 C5H8N+ 1 82.0651 -0.99 + 91.0541 C7H7+ 1 91.0542 -1.33 + 92.0494 C6H6N+ 1 92.0495 -1.01 + 92.0616 C7H8+ 1 92.0621 -4.77 + 93.0573 C6H7N+ 1 93.0573 0.25 + 94.0413 C6H6O+ 1 94.0413 -0.57 + 94.0648 C6H8N+ 1 94.0651 -2.98 + 104.0496 C7H6N+ 1 104.0495 1.43 + 106.0651 C7H8N+ 1 106.0651 -0.07 + 107.0492 C7H7O+ 1 107.0491 0.78 + 107.06 C6H7N2+ 1 107.0604 -3.31 + 107.0729 C7H9N+ 1 107.073 -0.55 + 108.0445 C6H6NO+ 1 108.0444 0.67 + 108.0679 C6H8N2+ 1 108.0682 -2.98 + 108.0808 C7H10N+ 1 108.0808 0.45 + 109.0522 C6H7NO+ 1 109.0522 0.26 + 109.0761 C6H9N2+ 1 109.076 0.98 + 110.0601 C6H8NO+ 1 110.06 0.21 + 116.0495 C8H6N+ 1 116.0495 0.25 + 117.057 C8H7N+ 1 117.0573 -2.54 + 118.0526 C7H6N2+ 1 118.0525 0.23 + 120.0445 C7H6NO+ 1 120.0444 1 + 121.0394 C6H5N2O+ 1 121.0396 -2.25 + 123.0914 C7H11N2+ 1 123.0917 -2.19 + 131.0605 C8H7N2+ 1 131.0604 0.66 + 132.0682 C8H8N2+ 1 132.0682 0.1 + 133.0757 C8H9N2+ 1 133.076 -2.18 + 134.06 C8H8NO+ 1 134.06 -0.63 + 135.0553 C7H7N2O+ 1 135.0553 -0.13 + 159.0552 C9H7N2O+ 1 159.0553 -0.8 + 160.0755 C10H10NO+ 1 160.0757 -1.27 + 161.0708 C9H9N2O+ 1 161.0709 -1.04 + 175.0862 C10H11N2O+ 1 175.0866 -2.1 + 200.0816 C11H10N3O+ 1 200.0818 -1.08 + 201.1018 C12H13N2O+ 1 201.1022 -2.14 + 210.0788 C13H10N2O+ 1 210.0788 0.01 + 214.0975 C12H12N3O+ 1 214.0975 0.21 + 214.1338 C13H16N3+ 1 214.1339 -0.33 + 223.0862 C14H11N2O+ 1 223.0866 -1.85 + 224.0938 C14H12N2O+ 1 224.0944 -2.92 + 224.1187 C14H14N3+ 1 224.1182 2.09 + 225.1021 C14H13N2O+ 1 225.1022 -0.59 + 226.0978 C13H12N3O+ 1 226.0975 1.33 + 242.1288 C14H16N3O+ 1 242.1288 0.07 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 65.0386 10207408 120 + 67.0542 6530693.5 77 + 68.0495 4582976 54 + 79.0541 7933822 93 + 80.0494 10572112 124 + 81.0338 2481105.2 29 + 81.0699 9222853 108 + 82.065 5527669.5 65 + 91.0541 21397274 252 + 92.0494 7811483 92 + 92.0616 3583022.5 42 + 93.0573 47623348 562 + 94.0413 2359571.5 27 + 94.0648 4980657.5 58 + 104.0496 1880753.1 22 + 106.0651 22547838 266 + 107.0492 3813899.8 45 + 107.06 2394275.5 28 + 107.0729 2680838.5 31 + 108.0445 14657477 173 + 108.0679 8787357 103 + 108.0808 38337852 452 + 109.0522 23432618 276 + 109.0761 4194990 49 + 110.0601 2342737.5 27 + 116.0495 5362032 63 + 117.057 3776312.5 44 + 118.0526 14100564 166 + 120.0445 3774131.8 44 + 121.0394 2081608.2 24 + 123.0914 3889014.5 45 + 131.0605 3420619.8 40 + 132.0682 6771232 79 + 133.0757 18568514 219 + 134.06 7616086 89 + 135.0553 15955244 188 + 159.0552 7817303 92 + 160.0755 10776568 127 + 161.0708 3681304 43 + 175.0862 4688228.5 55 + 200.0816 5421408 63 + 201.1018 4526295 53 + 210.0788 7184356.5 84 + 214.0975 2077264.4 24 + 214.1338 4834134 57 + 223.0862 2211878 26 + 224.0938 2487589.5 29 + 224.1187 4351818 51 + 225.1021 9107720 107 + 226.0978 13139375 155 + 242.1288 84635720 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075406.txt b/Eawag/MSBNK-Eawag-EQ01075406.txt new file mode 100644 index 00000000000..09693f55099 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075406.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Eawag-EQ01075406 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052f-9710000000-967d11f83348d1c51021 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 3.14 + 65.0386 C5H5+ 1 65.0386 -0.36 + 67.0419 C4H5N+ 1 67.0417 3.49 + 67.0543 C5H7+ 1 67.0542 0.38 + 68.0496 C4H6N+ 1 68.0495 1.18 + 77.0387 C6H5+ 1 77.0386 1.56 + 79.0542 C6H7+ 1 79.0542 0.04 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 81.0336 C5H5O+ 1 81.0335 1.91 + 81.0699 C6H9+ 1 81.0699 0.58 + 82.0652 C5H8N+ 1 82.0651 1.34 + 89.0389 C7H5+ 1 89.0386 3.47 + 91.0541 C7H7+ 1 91.0542 -1.25 + 92.0495 C6H6N+ 1 92.0495 0.56 + 92.0623 C7H8+ 1 92.0621 3.18 + 93.0573 C6H7N+ 1 93.0573 -0.08 + 94.0413 C6H6O+ 1 94.0413 -0.24 + 94.0651 C6H8N+ 1 94.0651 0.1 + 104.0496 C7H6N+ 1 104.0495 0.77 + 106.0652 C7H8N+ 1 106.0651 0.5 + 107.0493 C7H7O+ 1 107.0491 1.14 + 107.0602 C6H7N2+ 1 107.0604 -1.24 + 107.0733 C7H9N+ 1 107.073 3.01 + 108.0444 C6H6NO+ 1 108.0444 0.53 + 108.0683 C6H8N2+ 1 108.0682 0.83 + 108.0808 C7H10N+ 1 108.0808 -0.04 + 109.0524 C6H7NO+ 1 109.0522 1.24 + 109.076 C6H9N2+ 1 109.076 -0.56 + 116.0494 C8H6N+ 1 116.0495 -0.27 + 117.0572 C8H7N+ 1 117.0573 -0.52 + 118.0525 C7H6N2+ 1 118.0525 -0.42 + 120.0445 C7H6NO+ 1 120.0444 1.25 + 121.0399 C6H5N2O+ 1 121.0396 2.1 + 131.0608 C8H7N2+ 1 131.0604 2.99 + 132.0681 C8H8N2+ 1 132.0682 -0.71 + 133.0398 C7H5N2O+ 1 133.0396 0.87 + 133.0761 C8H9N2+ 1 133.076 0.69 + 134.0604 C8H8NO+ 1 134.06 2.33 + 135.0549 C7H7N2O+ 1 135.0553 -3.07 + 159.0551 C9H7N2O+ 1 159.0553 -1.38 + 160.0762 C10H10NO+ 1 160.0757 3.4 + 161.0712 C9H9N2O+ 1 161.0709 1.51 + 209.0706 C13H9N2O+ 1 209.0709 -1.39 + 210.0788 C13H10N2O+ 1 210.0788 0.08 + 225.1021 C14H13N2O+ 1 225.1022 -0.73 + 226.0966 C13H12N3O+ 1 226.0975 -3.8 + 242.129 C14H16N3O+ 1 242.1288 0.82 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 53.0387 5616222.5 70 + 65.0386 25890112 325 + 67.0419 2217044.5 27 + 67.0543 9664718 121 + 68.0496 6534923.5 82 + 77.0387 3883274 48 + 79.0542 21621786 271 + 80.0495 17782738 223 + 81.0336 7251898 91 + 81.0699 8988055 113 + 82.0652 4684523 58 + 89.0389 3314676.2 41 + 91.0541 33884032 426 + 92.0495 9434594 118 + 92.0623 2772999.8 34 + 93.0573 79417520 999 + 94.0413 3307443.2 41 + 94.0651 6855824.5 86 + 104.0496 4023129.5 50 + 106.0652 23053198 289 + 107.0493 7415657.5 93 + 107.0602 1545507.2 19 + 107.0733 3288834.5 41 + 108.0444 20445752 257 + 108.0683 8562704 107 + 108.0808 27449914 345 + 109.0524 30443150 382 + 109.076 2677012.5 33 + 116.0494 6876735 86 + 117.0572 5360228.5 67 + 118.0525 18044342 226 + 120.0445 5736744.5 72 + 121.0399 4816572.5 60 + 131.0608 6788395.5 85 + 132.0681 9639370 121 + 133.0398 3335865 41 + 133.0761 8083155.5 101 + 134.0604 4394943 55 + 135.0549 9972441 125 + 159.0551 5530425 69 + 160.0762 2533500.2 31 + 161.0712 2465541.2 31 + 209.0706 3661468.8 46 + 210.0788 4810934.5 60 + 225.1021 2143817.2 26 + 226.0966 7917398.5 99 + 242.129 10801571 135 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075407.txt b/Eawag/MSBNK-Eawag-EQ01075407.txt new file mode 100644 index 00000000000..3a93877dd6c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075407.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ01075407 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9200000000-7c3b780d55d8e3e46f50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.42 + 63.0229 C5H3+ 1 63.0229 -0.61 + 65.0386 C5H5+ 1 65.0386 0.46 + 66.0464 C5H6+ 1 66.0464 -0.17 + 67.0291 C3H3N2+ 1 67.0291 0.12 + 67.0417 C4H5N+ 1 67.0417 1.1 + 67.0543 C5H7+ 1 67.0542 1.29 + 68.0495 C4H6N+ 1 68.0495 0.85 + 77.0386 C6H5+ 1 77.0386 0.28 + 78.034 C5H4N+ 1 78.0338 1.96 + 79.0542 C6H7+ 1 79.0542 0.23 + 80.0495 C5H6N+ 1 80.0495 0.35 + 81.0336 C5H5O+ 1 81.0335 0.78 + 81.0574 C5H7N+ 1 81.0573 0.62 + 81.0701 C6H9+ 1 81.0699 3.31 + 82.0654 C5H8N+ 1 82.0651 3.57 + 89.0387 C7H5+ 1 89.0386 1.24 + 91.0419 C6H5N+ 1 91.0417 2.97 + 91.0542 C7H7+ 1 91.0542 -0.08 + 92.0496 C6H6N+ 1 92.0495 1.39 + 93.0573 C6H7N+ 1 93.0573 0.09 + 94.0417 C6H6O+ 1 94.0413 4.55 + 94.0652 C6H8N+ 1 94.0651 0.59 + 95.0494 C6H7O+ 1 95.0491 3.15 + 104.0495 C7H6N+ 1 104.0495 0.62 + 105.0449 C6H5N2+ 1 105.0447 1.24 + 106.0653 C7H8N+ 1 106.0651 1.22 + 107.0493 C7H7O+ 1 107.0491 1.71 + 107.0731 C7H9N+ 1 107.073 1.44 + 108.0443 C6H6NO+ 1 108.0444 -0.74 + 108.0684 C6H8N2+ 1 108.0682 2.24 + 108.0808 C7H10N+ 1 108.0808 -0.04 + 109.0521 C6H7NO+ 1 109.0522 -1.49 + 117.0577 C8H7N+ 1 117.0573 3.52 + 118.0525 C7H6N2+ 1 118.0525 -0.35 + 121.0398 C6H5N2O+ 1 121.0396 1.15 + 131.0607 C8H7N2+ 1 131.0604 2.64 + 132.0682 C8H8N2+ 1 132.0682 -0.25 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 53.0387 10690414 158 + 63.0229 2043769 30 + 65.0386 52547344 777 + 66.0464 8737350 129 + 67.0291 4318374 63 + 67.0417 6644620.5 98 + 67.0543 5068233.5 74 + 68.0495 6502709.5 96 + 77.0386 13853846 204 + 78.034 3245325.2 48 + 79.0542 18912740 279 + 80.0495 24509912 362 + 81.0336 9797523 144 + 81.0574 4450676 65 + 81.0701 4688085 69 + 82.0654 2127027 31 + 89.0387 4148911.8 61 + 91.0419 3393774 50 + 91.0542 27464876 406 + 92.0496 5372009 79 + 93.0573 67526184 999 + 94.0417 2806122.5 41 + 94.0652 5140983 76 + 95.0494 4486228.5 66 + 104.0495 3070784 45 + 105.0449 4936424.5 73 + 106.0653 5933557.5 87 + 107.0493 3856212 57 + 107.0731 2959880.8 43 + 108.0443 16014006 236 + 108.0684 4385783.5 64 + 108.0808 5019441.5 74 + 109.0521 24410970 361 + 117.0577 2051197.8 30 + 118.0525 13671485 202 + 121.0398 3096229.5 45 + 131.0607 5529424 81 + 132.0682 2628655.2 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075408.txt b/Eawag/MSBNK-Eawag-EQ01075408.txt new file mode 100644 index 00000000000..8659a8bb55c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075408.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01075408 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-015c-9100000000-47184756ef90f4aea7b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.41 + 53.0386 C4H5+ 1 53.0386 -0.25 + 63.023 C5H3+ 1 63.0229 1.93 + 64.0308 C5H4+ 1 64.0308 0.61 + 65.0386 C5H5+ 1 65.0386 0.11 + 66.034 C4H4N+ 1 66.0338 2.53 + 66.0464 C5H6+ 1 66.0464 0.06 + 67.0292 C3H3N2+ 1 67.0291 1.83 + 67.0417 C4H5N+ 1 67.0417 1.22 + 67.0543 C5H7+ 1 67.0542 0.84 + 68.0495 C4H6N+ 1 68.0495 0.96 + 77.0386 C6H5+ 1 77.0386 0.08 + 78.0339 C5H4N+ 1 78.0338 0.78 + 79.0543 C6H7+ 1 79.0542 1.39 + 80.0495 C5H6N+ 1 80.0495 0.06 + 81.0335 C5H5O+ 1 81.0335 0.31 + 81.0572 C5H7N+ 1 81.0573 -1.08 + 81.0698 C6H9+ 1 81.0699 -0.92 + 89.0386 C7H5+ 1 89.0386 0.39 + 91.042 C6H5N+ 1 91.0417 4.31 + 91.0543 C7H7+ 1 91.0542 0.34 + 92.0494 C6H6N+ 1 92.0495 -0.35 + 93.0573 C6H7N+ 1 93.0573 0.41 + 94.0413 C6H6O+ 1 94.0413 -0.65 + 94.0652 C6H8N+ 1 94.0651 0.75 + 95.0494 C6H7O+ 1 95.0491 2.43 + 104.0496 C7H6N+ 1 104.0495 1.5 + 105.0447 C6H5N2+ 1 105.0447 -0.21 + 106.0654 C7H8N+ 1 106.0651 2.23 + 108.0444 C6H6NO+ 1 108.0444 -0.1 + 109.0522 C6H7NO+ 1 109.0522 -0.44 + 118.0529 C7H6N2+ 1 118.0525 2.88 + 131.0605 C8H7N2+ 1 131.0604 0.89 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 51.023 5451893.5 98 + 53.0386 14193629 255 + 63.023 5071359.5 91 + 64.0308 1948207 35 + 65.0386 55562244 999 + 66.034 2820269.2 50 + 66.0464 18867590 339 + 67.0292 4499931.5 80 + 67.0417 9345423 168 + 67.0543 2234405 40 + 68.0495 4713921.5 84 + 77.0386 16389216 294 + 78.0339 4855861 87 + 79.0543 6936946 124 + 80.0495 28666262 515 + 81.0335 13347652 239 + 81.0572 4792141 86 + 81.0698 2266755.2 40 + 89.0386 5107929 91 + 91.042 6576152.5 118 + 91.0543 17019996 306 + 92.0494 10024697 180 + 93.0573 39650584 712 + 94.0413 3054811 54 + 94.0652 3178471.2 57 + 95.0494 4671660.5 83 + 104.0496 2009657.4 36 + 105.0447 7310096.5 131 + 106.0654 4539365.5 81 + 108.0444 7335512 131 + 109.0522 8484887 152 + 118.0529 3331073.5 59 + 131.0605 4766418.5 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ01075409.txt b/Eawag/MSBNK-Eawag-EQ01075409.txt new file mode 100644 index 00000000000..f1c28ab4835 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01075409.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01075409 +RECORD_TITLE: Cyprodinil TP CGA 304075; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10754 +CH$NAME: Cyprodinil TP CGA 304075 +CH$NAME: 4-[(4-cyclopropyl-6-methylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3O +CH$EXACT_MASS: 241.12151211 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C3CC3 +CH$IUPAC: InChI=1S/C14H15N3O/c1-9-8-13(10-2-3-10)17-14(15-9)16-11-4-6-12(18)7-5-11/h4-8,10,18H,2-3H2,1H3,(H,15,16,17) +CH$LINK: PUBCHEM CID:85745672 +CH$LINK: INCHIKEY LBDZGKRFRHHISM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-268 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.716 min +MS$FOCUSED_ION: BASE_PEAK 242.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1288 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-9000000000-1944a1cca93ef4e6bbef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.52 + 53.0385 C4H5+ 1 53.0386 -0.82 + 63.023 C5H3+ 1 63.0229 1.63 + 64.0309 C5H4+ 1 64.0308 2.75 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0463 C5H6+ 1 66.0464 -1.56 + 67.0291 C3H3N2+ 1 67.0291 0.35 + 67.0416 C4H5N+ 1 67.0417 -1.4 + 77.0386 C6H5+ 1 77.0386 0.77 + 78.0338 C5H4N+ 1 78.0338 0 + 79.0543 C6H7+ 1 79.0542 1 + 80.0495 C5H6N+ 1 80.0495 0.25 + 81.0334 C5H5O+ 1 81.0335 -1.57 + 89.0387 C7H5+ 1 89.0386 1.93 + 91.0417 C6H5N+ 1 91.0417 0.37 + 91.0542 C7H7+ 1 91.0542 -0.75 + 92.0494 C6H6N+ 1 92.0495 -0.68 + 93.0573 C6H7N+ 1 93.0573 -0.16 + 95.0493 C6H7O+ 1 95.0491 1.46 + 104.0494 C7H6N+ 1 104.0495 -0.7 + 105.0448 C6H5N2+ 1 105.0447 0.95 + 106.0653 C7H8N+ 1 106.0651 1.22 + 108.0443 C6H6NO+ 1 108.0444 -1.16 + 131.0603 C8H7N2+ 1 131.0604 -0.85 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 51.023 12888903 335 + 53.0385 14474775 376 + 63.023 9292283 241 + 64.0309 3091182.2 80 + 65.0386 38411188 999 + 66.0463 18173702 472 + 67.0291 4779596 124 + 67.0416 7626028 198 + 77.0386 11341134 294 + 78.0338 3532920.2 91 + 79.0543 2105237.2 54 + 80.0495 29521136 767 + 81.0334 11609543 301 + 89.0387 4424473 115 + 91.0417 4285263.5 111 + 91.0542 8006143 208 + 92.0494 8286137 215 + 93.0573 17004200 442 + 95.0493 6515824.5 169 + 104.0494 1762088.8 45 + 105.0448 4901652.5 127 + 106.0653 1696864.1 44 + 108.0443 2648881.2 68 + 131.0603 2012331.2 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089401.txt b/Eawag/MSBNK-Eawag-EQ01089401.txt new file mode 100644 index 00000000000..e813dec063d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089401.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01089401 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-df192953236f9510d317 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 276.2184 C15H26N5+ 1 276.2183 0.64 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 276.2184 253277424 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089402.txt b/Eawag/MSBNK-Eawag-EQ01089402.txt new file mode 100644 index 00000000000..d4794c0cb3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089402.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01089402 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-df192953236f9510d317 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 276.2184 C15H26N5+ 1 276.2183 0.31 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 276.2184 285799264 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089403.txt b/Eawag/MSBNK-Eawag-EQ01089403.txt new file mode 100644 index 00000000000..f692696cce9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089403.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01089403 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-3abc8f6ca1ca3503d61f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 164.0932 C7H10N5+ 1 164.0931 0.78 + 177.1011 C8H11N5+ 1 177.1009 1.31 + 276.2185 C15H26N5+ 1 276.2183 0.75 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 164.0932 1631727.2 7 + 177.1011 3169470.2 13 + 276.2185 231049088 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089404.txt b/Eawag/MSBNK-Eawag-EQ01089404.txt new file mode 100644 index 00000000000..13f89af8ed8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089404.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01089404 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0590000000-73d106a869d3025c791f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.25 + 85.0509 C2H5N4+ 1 85.0509 0.26 + 122.0714 C6H8N3+ 1 122.0713 1.11 + 123.0665 C5H7N4+ 1 123.0665 -0.47 + 136.0867 C7H10N3+ 1 136.0869 -1.5 + 149.0691 C6H7N5+ 1 149.0696 -3.18 + 149.0824 C7H9N4+ 1 149.0822 1.21 + 150.09 C7H10N4+ 1 150.09 0.1 + 162.0778 C7H8N5+ 1 162.0774 2.18 + 163.0849 C7H9N5+ 1 163.0852 -1.84 + 164.0931 C7H10N5+ 1 164.0931 0.04 + 176.093 C8H10N5+ 1 176.0931 -0.34 + 177.1009 C8H11N5+ 1 177.1009 -0.07 + 178.1083 C8H12N5+ 1 178.1087 -2.54 + 190.1087 C9H12N5+ 1 190.1087 -0.08 + 204.1245 C10H14N5+ 1 204.1244 0.39 + 276.2183 C15H26N5+ 1 276.2183 0.2 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0696 694425.2 5 + 85.0509 923732.8 7 + 122.0714 1606698.4 13 + 123.0665 6845292.5 57 + 136.0867 1358897.5 11 + 149.0691 2767172.8 23 + 149.0824 6079192 51 + 150.09 5763165.5 48 + 162.0778 1832893.8 15 + 163.0849 2518866.8 21 + 164.0931 8926620 75 + 176.093 9907848 83 + 177.1009 25737366 217 + 178.1083 899152 7 + 190.1087 4209563.5 35 + 204.1245 652963.9 5 + 276.2183 118140984 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089405.txt b/Eawag/MSBNK-Eawag-EQ01089405.txt new file mode 100644 index 00000000000..98fd2d08d23 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089405.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01089405 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0910000000-f2b9f4d919d50a29a112 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.51 + 67.029 C3H3N2+ 1 67.0291 -0.79 + 70.0401 C2H4N3+ 1 70.04 2.04 + 85.0509 C2H5N4+ 1 85.0509 0.71 + 94.0653 C6H8N+ 1 94.0651 1.97 + 95.0354 C3H3N4+ 1 95.0352 1.57 + 95.0478 C4H5N3+ 1 95.0478 -0.46 + 96.0557 C4H6N3+ 1 96.0556 0.83 + 110.0463 C3H4N5+ 1 110.0461 1.34 + 122.0715 C6H8N3+ 1 122.0713 1.74 + 123.0666 C5H7N4+ 1 123.0665 0.89 + 136.0865 C7H10N3+ 1 136.0869 -3.18 + 149.0692 C6H7N5+ 1 149.0696 -2.67 + 149.0824 C7H9N4+ 1 149.0822 1.51 + 150.0776 C6H8N5+ 1 150.0774 0.93 + 150.0902 C7H10N4+ 1 150.09 1.22 + 162.0775 C7H8N5+ 1 162.0774 0.39 + 163.0851 C7H9N5+ 1 163.0852 -0.63 + 164.0932 C7H10N5+ 1 164.0931 0.88 + 176.0931 C8H10N5+ 1 176.0931 0.26 + 177.1009 C8H11N5+ 1 177.1009 0.27 + 178.1088 C8H12N5+ 1 178.1087 0.2 + 190.1089 C9H12N5+ 1 190.1087 0.72 + 204.1237 C10H14N5+ 1 204.1244 -3.34 + 276.2185 C15H26N5+ 1 276.2183 0.97 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 57.0698 1536203.1 38 + 67.029 1381881.4 34 + 70.0401 1320535.6 32 + 85.0509 3145509.8 78 + 94.0653 1020276.1 25 + 95.0354 596309.7 14 + 95.0478 1694712.9 42 + 96.0557 1851169.5 45 + 110.0463 513124 12 + 122.0715 2425158 60 + 123.0666 15021481 372 + 136.0865 2595375.5 64 + 149.0692 9617393 238 + 149.0824 25761684 639 + 150.0776 1058507.1 26 + 150.0902 9881858 245 + 162.0775 6031031 149 + 163.0851 5255352.5 130 + 164.0932 8893958 220 + 176.0931 40244348 999 + 177.1009 26862176 666 + 178.1088 647428.4 16 + 190.1089 11445050 284 + 204.1237 1447728.8 35 + 276.2185 27571466 684 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089406.txt b/Eawag/MSBNK-Eawag-EQ01089406.txt new file mode 100644 index 00000000000..1b6ee85225c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089406.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01089406 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-1900000000-a552aa5aae5c4ef3d90b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.07 C4H9+ 1 57.0699 1.57 + 67.0292 C3H3N2+ 1 67.0291 1.6 + 68.0369 C3H4N2+ 1 68.0369 0.33 + 70.04 C2H4N3+ 1 70.04 0.95 + 80.0495 C5H6N+ 1 80.0495 0.73 + 85.0509 C2H5N4+ 1 85.0509 0.44 + 94.0652 C6H8N+ 1 94.0651 1 + 95.0355 C3H3N4+ 1 95.0352 2.46 + 95.0478 C4H5N3+ 1 95.0478 -0.06 + 95.0602 C5H7N2+ 1 95.0604 -2.02 + 96.0558 C4H6N3+ 1 96.0556 1.94 + 97.0513 C3H5N4+ 1 97.0509 4.24 + 107.0606 C6H7N2+ 1 107.0604 2.25 + 110.0465 C3H4N5+ 1 110.0461 3.63 + 121.0512 C5H5N4+ 1 121.0509 2.64 + 122.0712 C6H8N3+ 1 122.0713 -0.7 + 123.0664 C5H7N4+ 1 123.0665 -0.59 + 135.0669 C6H7N4+ 1 135.0665 3.12 + 136.0871 C7H10N3+ 1 136.0869 0.97 + 149.0692 C6H7N5+ 1 149.0696 -2.77 + 149.0825 C7H9N4+ 1 149.0822 2.13 + 150.077 C6H8N5+ 1 150.0774 -2.53 + 150.0903 C7H10N4+ 1 150.09 1.93 + 162.0776 C7H8N5+ 1 162.0774 1.33 + 164.0934 C7H10N5+ 1 164.0931 1.71 + 176.0931 C8H10N5+ 1 176.0931 0 + 177.1007 C8H11N5+ 1 177.1009 -1.36 + 190.1088 C9H12N5+ 1 190.1087 0.24 + 204.125 C10H14N5+ 1 204.1244 3.01 + 276.2192 C15H26N5+ 1 276.2183 3.29 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 57.07 687262.7 16 + 67.0292 1145092.9 27 + 68.0369 561486.1 13 + 70.04 5154877.5 124 + 80.0495 416557.7 10 + 85.0509 2789873.5 67 + 94.0652 904918.5 21 + 95.0355 1763206.6 42 + 95.0478 2852019.5 69 + 95.0602 583945.3 14 + 96.0558 3020511 73 + 97.0513 522754.3 12 + 107.0606 804895.8 19 + 110.0465 907120 21 + 121.0512 1140586.5 27 + 122.0712 905035.3 21 + 123.0664 10271377 248 + 135.0669 474844.6 11 + 136.0871 1336607.2 32 + 149.0692 7223350.5 174 + 149.0825 30530664 739 + 150.077 933412.3 22 + 150.0903 3712448.2 89 + 162.0776 7844669 190 + 164.0934 2400866.5 58 + 176.0931 41240096 999 + 177.1007 6614554 160 + 190.1088 9778767 236 + 204.125 1340595.9 32 + 276.2192 1626847.8 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089407.txt b/Eawag/MSBNK-Eawag-EQ01089407.txt new file mode 100644 index 00000000000..4f22c365d05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089407.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01089407 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ba-5900000000-53f18ea968a430fbc47b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0183 C3H2N+ 1 52.0182 3.24 + 53.026 C3H3N+ 1 53.026 0.82 + 53.0386 C4H5+ 1 53.0386 1.12 + 54.0338 C3H4N+ 1 54.0338 -0.53 + 65.0387 C5H5+ 1 65.0386 1.98 + 67.0293 C3H3N2+ 1 67.0291 3.54 + 67.0418 C4H5N+ 1 67.0417 2.7 + 67.0543 C5H7+ 1 67.0542 0.72 + 68.0369 C3H4N2+ 1 68.0369 0.22 + 69.0449 C3H5N2+ 1 69.0447 2.73 + 70.04 C2H4N3+ 1 70.04 0.19 + 79.0543 C6H7+ 1 79.0542 0.71 + 80.0493 C5H6N+ 1 80.0495 -2.32 + 81.0447 C4H5N2+ 1 81.0447 -0.48 + 82.0525 C4H6N2+ 1 82.0525 -0.49 + 85.0508 C2H5N4+ 1 85.0509 -1.26 + 92.0497 C6H6N+ 1 92.0495 2.38 + 93.045 C5H5N2+ 1 93.0447 2.49 + 93.0573 C6H7N+ 1 93.0573 0.09 + 94.0401 C4H4N3+ 1 94.04 1.14 + 94.0652 C6H8N+ 1 94.0651 0.27 + 95.0355 C3H3N4+ 1 95.0352 3.26 + 95.0478 C4H5N3+ 1 95.0478 -0.38 + 95.0607 C5H7N2+ 1 95.0604 3.28 + 96.0557 C4H6N3+ 1 96.0556 0.67 + 97.0509 C3H5N4+ 1 97.0509 0 + 105.0448 C6H5N2+ 1 105.0447 0.66 + 107.0604 C6H7N2+ 1 107.0604 -0.03 + 108.0559 C5H6N3+ 1 108.0556 2.98 + 109.0508 C4H5N4+ 1 109.0509 -0.79 + 109.0763 C6H9N2+ 1 109.076 2.17 + 110.0463 C3H4N5+ 1 110.0461 1.2 + 121.051 C5H5N4+ 1 121.0509 1.32 + 123.0666 C5H7N4+ 1 123.0665 0.4 + 132.0554 C7H6N3+ 1 132.0556 -1.96 + 134.0712 C7H8N3+ 1 134.0713 -0.87 + 135.0668 C6H7N4+ 1 135.0665 2.11 + 149.0692 C6H7N5+ 1 149.0696 -2.46 + 149.0823 C7H9N4+ 1 149.0822 0.69 + 150.0776 C6H8N5+ 1 150.0774 1.13 + 162.0777 C7H8N5+ 1 162.0774 1.8 + 174.0779 C8H8N5+ 1 174.0774 2.78 + 176.0931 C8H10N5+ 1 176.0931 0.18 + 190.1089 C9H12N5+ 1 190.1087 0.88 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 52.0183 827840.1 32 + 53.026 1272714.8 49 + 53.0386 596809.1 23 + 54.0338 510908.6 19 + 65.0387 1147399.4 44 + 67.0293 1130881.8 44 + 67.0418 715737.6 27 + 67.0543 1170486.1 45 + 68.0369 4272945.5 167 + 69.0449 1033497.8 40 + 70.04 11386365 445 + 79.0543 992104.8 38 + 80.0493 2134348 83 + 81.0447 2116374.5 82 + 82.0525 732717.4 28 + 85.0508 4336144.5 169 + 92.0497 1264533.6 49 + 93.045 1418595 55 + 93.0573 914675.8 35 + 94.0401 1065546.2 41 + 94.0652 712164.1 27 + 95.0355 4009447 156 + 95.0478 3667169 143 + 95.0607 975323.6 38 + 96.0557 2365712 92 + 97.0509 554191.8 21 + 105.0448 863520.1 33 + 107.0604 6390120 249 + 108.0559 851624.5 33 + 109.0508 1171947.1 45 + 109.0763 857317.9 33 + 110.0463 1047225.4 40 + 121.051 6795511 265 + 123.0666 3265748.5 127 + 132.0554 1522605.2 59 + 134.0712 1579910.8 61 + 135.0668 1237887.5 48 + 149.0692 2382552.2 93 + 149.0823 17835016 697 + 150.0776 953490.1 37 + 162.0777 4637892 181 + 174.0779 739639.5 28 + 176.0931 25553070 999 + 190.1089 2790681.2 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089408.txt b/Eawag/MSBNK-Eawag-EQ01089408.txt new file mode 100644 index 00000000000..81d21b53363 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089408.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01089408 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00xr-9400000000-677c733f679eca832b21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.82 + 53.0261 C3H3N+ 1 53.026 2.54 + 53.0387 C4H5+ 1 53.0386 1.48 + 54.0339 C3H4N+ 1 54.0338 1.73 + 55.0542 C4H7+ 1 55.0542 0.15 + 57.0448 C2H5N2+ 1 57.0447 1.13 + 65.0385 C5H5+ 1 65.0386 -0.95 + 66.0339 C4H4N+ 1 66.0338 1.72 + 67.0292 C3H3N2+ 1 67.0291 2.28 + 67.0415 C4H5N+ 1 67.0417 -1.85 + 68.0244 C2H2N3+ 1 68.0243 1.15 + 68.0369 C3H4N2+ 1 68.0369 0.33 + 69.0321 C2H3N3+ 1 69.0321 -0.33 + 69.0446 C3H5N2+ 1 69.0447 -2.14 + 70.04 C2H4N3+ 1 70.04 -0.25 + 77.0387 C6H5+ 1 77.0386 1.07 + 78.034 C5H4N+ 1 78.0338 2.64 + 79.0289 C4H3N2+ 1 79.0291 -2.31 + 79.0544 C6H7+ 1 79.0542 2.06 + 80.0494 C5H6N+ 1 80.0495 -0.51 + 81.0447 C4H5N2+ 1 81.0447 0.09 + 82.0528 C4H6N2+ 1 82.0525 2.49 + 85.0507 C2H5N4+ 1 85.0509 -1.53 + 90.0337 C6H4N+ 1 90.0338 -1.85 + 92.0497 C6H6N+ 1 92.0495 2.38 + 93.045 C5H5N2+ 1 93.0447 3.07 + 93.0573 C6H7N+ 1 93.0573 0.41 + 94.04 C4H4N3+ 1 94.04 0.65 + 94.0654 C6H8N+ 1 94.0651 3.35 + 95.0353 C3H3N4+ 1 95.0352 1.01 + 95.0482 C4H5N3+ 1 95.0478 4.03 + 96.0556 C4H6N3+ 1 96.0556 -0.21 + 105.0447 C6H5N2+ 1 105.0447 0.15 + 107.0604 C6H7N2+ 1 107.0604 0.47 + 109.051 C4H5N4+ 1 109.0509 1.17 + 110.0461 C3H4N5+ 1 110.0461 0.16 + 121.0509 C5H5N4+ 1 121.0509 0.18 + 132.0557 C7H6N3+ 1 132.0556 0.23 + 134.0715 C7H8N3+ 1 134.0713 1.4 + 135.067 C6H7N4+ 1 135.0665 3.24 + 149.0821 C7H9N4+ 1 149.0822 -0.74 + 162.0778 C7H8N5+ 1 162.0774 2.37 + 174.078 C8H8N5+ 1 174.0774 3.57 + 176.0926 C8H10N5+ 1 176.0931 -2.51 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 52.0182 1325017 127 + 53.0261 2018328.8 194 + 53.0387 1721288.5 165 + 54.0339 2543256.2 244 + 55.0542 611086 58 + 57.0448 912704.8 87 + 65.0385 3769260.5 362 + 66.0339 1737303.9 167 + 67.0292 1522798.2 146 + 67.0415 939648.9 90 + 68.0244 1837112 176 + 68.0369 5422685.5 521 + 69.0321 559356.8 53 + 69.0446 583020.2 56 + 70.04 10378635 999 + 77.0387 1022325 98 + 78.034 712677.1 68 + 79.0289 2117177.2 203 + 79.0544 990398 95 + 80.0494 6068575 584 + 81.0447 1938748.5 186 + 82.0528 766367.8 73 + 85.0507 4560378 438 + 90.0337 895081.9 86 + 92.0497 1311946.6 126 + 93.045 2208933.5 212 + 93.0573 1321676.4 127 + 94.04 1301445.1 125 + 94.0654 924755.3 89 + 95.0353 3569173.2 343 + 95.0482 1473275.6 141 + 96.0556 1518047.8 146 + 105.0447 2764691.5 266 + 107.0604 7161589 689 + 109.051 1250509 120 + 110.0461 881228 84 + 121.0509 7809503 751 + 132.0557 1015376.7 97 + 134.0715 896213 86 + 135.067 631715.2 60 + 149.0821 4352406.5 418 + 162.0778 1473557.6 141 + 174.078 1024639.4 98 + 176.0926 5351818 515 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089409.txt b/Eawag/MSBNK-Eawag-EQ01089409.txt new file mode 100644 index 00000000000..125056dd093 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089409.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01089409 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.954 min +MS$FOCUSED_ION: BASE_PEAK 276.2181 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.2183 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-9100000000-751cfbf14e8ae0310d39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0181 C3H2N+ 1 52.0182 -0.57 + 53.0261 C3H3N+ 1 53.026 1.68 + 53.0386 C4H5+ 1 53.0386 -0.39 + 54.0339 C3H4N+ 1 54.0338 1.66 + 57.0448 C2H5N2+ 1 57.0447 0.73 + 65.0387 C5H5+ 1 65.0386 1.28 + 66.0339 C4H4N+ 1 66.0338 0.45 + 67.0292 C3H3N2+ 1 67.0291 1.6 + 67.0418 C4H5N+ 1 67.0417 2.81 + 68.0243 C2H2N3+ 1 68.0243 0.14 + 68.0368 C3H4N2+ 1 68.0369 -1.92 + 69.0447 C3H5N2+ 1 69.0447 -0.92 + 70.0399 C2H4N3+ 1 70.04 -0.58 + 77.0384 C6H5+ 1 77.0386 -2.1 + 78.0338 C5H4N+ 1 78.0338 0.2 + 79.0292 C4H3N2+ 1 79.0291 0.98 + 79.0545 C6H7+ 1 79.0542 2.93 + 80.0494 C5H6N+ 1 80.0495 -0.41 + 81.0448 C4H5N2+ 1 81.0447 0.37 + 82.0525 C4H6N2+ 1 82.0525 -0.49 + 85.051 C2H5N4+ 1 85.0509 1.52 + 90.0339 C6H4N+ 1 90.0338 0.69 + 92.0497 C6H6N+ 1 92.0495 2.8 + 93.0449 C5H5N2+ 1 93.0447 2 + 93.0573 C6H7N+ 1 93.0573 0.33 + 94.0402 C4H4N3+ 1 94.04 2.11 + 95.0355 C3H3N4+ 1 95.0352 2.54 + 96.0555 C4H6N3+ 1 96.0556 -1.32 + 105.0446 C6H5N2+ 1 105.0447 -1.52 + 107.0604 C6H7N2+ 1 107.0604 0.54 + 121.051 C5H5N4+ 1 121.0509 1 + 149.0822 C7H9N4+ 1 149.0822 -0.02 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 52.0181 3628236.5 487 + 53.0261 2111037 283 + 53.0386 2202556 295 + 54.0339 3533636.8 474 + 57.0448 837768.8 112 + 65.0387 4499107.5 603 + 66.0339 3203114 429 + 67.0292 1104764.4 148 + 67.0418 1061388.1 142 + 68.0243 3206423.5 430 + 68.0368 3667016.2 492 + 69.0447 434530.6 58 + 70.0399 7442597 999 + 77.0384 750752.4 100 + 78.0338 1639952 220 + 79.0292 1989044.2 266 + 79.0545 612350.1 82 + 80.0494 6680321.5 896 + 81.0448 1660632.2 222 + 82.0525 747289.2 100 + 85.051 2085804.8 279 + 90.0339 1160053.4 155 + 92.0497 789375.6 105 + 93.0449 1256396.8 168 + 93.0573 766390.2 102 + 94.0402 1078640.9 144 + 95.0355 2120732 284 + 96.0555 743520.4 99 + 105.0446 3191080.2 428 + 107.0604 3784661 508 + 121.051 4845285.5 650 + 149.0822 462306.3 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089451.txt b/Eawag/MSBNK-Eawag-EQ01089451.txt new file mode 100644 index 00000000000..859348c56a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089451.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01089451 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090000000-97fb865c2d2e0ed0891e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 274.2037 C15H24N5- 1 274.2037 0.01 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 274.2037 45781808 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089452.txt b/Eawag/MSBNK-Eawag-EQ01089452.txt new file mode 100644 index 00000000000..3c5dee37fe9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089452.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01089452 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090000000-3599ea634cd06a962423 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0363 C2H3N4- 1 83.0363 0.14 + 247.1934 C14H23N4- 1 247.1928 2.22 + 274.2037 C15H24N5- 1 274.2037 -0.1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 83.0363 1746780.5 45 + 247.1934 220521.4 5 + 274.2037 38626672 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089453.txt b/Eawag/MSBNK-Eawag-EQ01089453.txt new file mode 100644 index 00000000000..9382e3bc9ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089453.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01089453 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0089-9080000000-55449278a791990b5084 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0284 C2H2N4- 1 82.0285 -1.36 + 83.0363 C2H3N4- 1 83.0363 -0.14 + 121.0519 C5H5N4- 1 121.052 -0.74 + 123.0676 C5H7N4- 1 123.0676 -0.47 + 161.0703 C7H7N5- 1 161.0707 -2.35 + 175.0866 C8H9N5- 1 175.0863 1.68 + 190.16 C13H20N- 1 190.1601 -0.54 + 247.1928 C14H23N4- 1 247.1928 -0.06 + 274.2038 C15H24N5- 1 274.2037 0.12 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 82.0284 353396.3 21 + 83.0363 16631494 999 + 121.0519 673263.5 40 + 123.0676 117467.6 7 + 161.0703 54624.9 3 + 175.0866 151035.4 9 + 190.16 426861.7 25 + 247.1928 1019177.6 61 + 274.2038 14560502 874 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089454.txt b/Eawag/MSBNK-Eawag-EQ01089454.txt new file mode 100644 index 00000000000..a1c4f1733c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089454.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01089454 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-cc63cd9a8056d08057ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0303 C3H3N2- 1 67.0302 1.46 + 68.0254 C2H2N3- 1 68.0254 0.4 + 82.0285 C2H2N4- 1 82.0285 0.13 + 83.0363 C2H3N4- 1 83.0363 -0.32 + 119.0363 C5H3N4- 1 119.0363 -0.24 + 121.0518 C5H5N4- 1 121.052 -1.12 + 123.0677 C5H7N4- 1 123.0676 0.46 + 147.0676 C7H7N4- 1 147.0676 -0.03 + 161.0702 C7H7N5- 1 161.0707 -3.21 + 175.0864 C8H9N5- 1 175.0863 0.46 + 190.1603 C13H20N- 1 190.1601 0.75 + 217.1707 C14H21N2- 1 217.171 -1.32 + 247.1928 C14H23N4- 1 247.1928 0.06 + 274.2036 C15H24N5- 1 274.2037 -0.32 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 67.0303 80208.1 3 + 68.0254 45642.2 2 + 82.0285 830569.8 39 + 83.0363 21168950 999 + 119.0363 96592.2 4 + 121.0518 1289801.1 60 + 123.0677 125583.9 5 + 147.0676 101677.1 4 + 161.0702 90458.3 4 + 175.0864 139682.2 6 + 190.1603 350787 16 + 217.1707 55854.7 2 + 247.1928 348208.2 16 + 274.2036 1340859.5 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089455.txt b/Eawag/MSBNK-Eawag-EQ01089455.txt new file mode 100644 index 00000000000..0cee2be7725 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089455.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01089455 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-78810cf8a50307b0e3ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0144 C3HN2- 1 65.0145 -2.16 + 66.0098 C2N3- 1 66.0098 0.53 + 67.0302 C3H3N2- 1 67.0302 0.66 + 68.0252 C2H2N3- 1 68.0254 -2.63 + 82.0285 C2H2N4- 1 82.0285 -0.34 + 83.0363 C2H3N4- 1 83.0363 -0.23 + 93.0207 C3HN4- 1 93.0207 0.81 + 118.0416 C6H4N3- 1 118.0411 4.38 + 119.0362 C5H3N4- 1 119.0363 -1.27 + 121.0519 C5H5N4- 1 121.052 -0.81 + 123.0678 C5H7N4- 1 123.0676 1.2 + 133.0643 C7H7N3- 1 133.0645 -2.11 + 134.0596 C6H6N4- 1 134.0598 -1.49 + 175.0864 C8H9N5- 1 175.0863 0.37 + 190.1599 C13H20N- 1 190.1601 -1.18 + 232.1814 C14H22N3- 1 232.1819 -2.09 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 65.0144 73056.8 4 + 66.0098 92101.3 5 + 67.0302 151390.5 8 + 68.0252 61838.7 3 + 82.0285 1103827.5 60 + 83.0363 18137578 999 + 93.0207 107879.2 5 + 118.0416 59120.2 3 + 119.0362 289132.9 15 + 121.0519 1224648.6 67 + 123.0678 78341.4 4 + 133.0643 90482 4 + 134.0596 52029 2 + 175.0864 69544.3 3 + 190.1599 113497.6 6 + 232.1814 174315.8 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089456.txt b/Eawag/MSBNK-Eawag-EQ01089456.txt new file mode 100644 index 00000000000..d36bfec4dae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089456.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01089456 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-d0f54f0daf824e054f4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0192 C3H2N- 1 52.0193 -1.58 + 65.0144 C3HN2- 1 65.0145 -1.57 + 66.0097 C2N3- 1 66.0098 -1.32 + 66.0349 C4H4N- 1 66.0349 -1.05 + 67.0302 C3H3N2- 1 67.0302 0.09 + 68.0254 C2H2N3- 1 68.0254 -0.83 + 82.0285 C2H2N4- 1 82.0285 -0.15 + 83.0363 C2H3N4- 1 83.0363 -0.23 + 93.0206 C3HN4- 1 93.0207 -0.34 + 104.0252 C5H2N3- 1 104.0254 -1.9 + 118.0408 C6H4N3- 1 118.0411 -2.4 + 119.0363 C5H3N4- 1 119.0363 -0.24 + 121.0518 C5H5N4- 1 121.052 -1 + 133.0525 C6H5N4- 1 133.052 3.76 + 133.064 C7H7N3- 1 133.0645 -4.06 + 232.183 C14H22N3- 1 232.1819 4.75 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 52.0192 77077.3 5 + 65.0144 91466.4 6 + 66.0097 116631.3 8 + 66.0349 105051.1 7 + 67.0302 227564.2 16 + 68.0254 152992 11 + 82.0285 1005119.1 74 + 83.0363 13421899 999 + 93.0206 205641.2 15 + 104.0252 114462.3 8 + 118.0408 47133.1 3 + 119.0363 339820.7 25 + 121.0518 628284.4 46 + 133.0525 49487.5 3 + 133.064 95905 7 + 232.183 67419.1 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089457.txt b/Eawag/MSBNK-Eawag-EQ01089457.txt new file mode 100644 index 00000000000..775e09e6ac4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089457.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01089457 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-305cef2a15daf858c643 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0192 C3H2N- 1 52.0193 -1.66 + 65.0145 C3HN2- 1 65.0145 -0.28 + 66.0097 C2N3- 1 66.0098 -1.2 + 66.035 C4H4N- 1 66.0349 1.49 + 67.0303 C3H3N2- 1 67.0302 1.23 + 68.0253 C2H2N3- 1 68.0254 -1.17 + 79.0301 C4H3N2- 1 79.0302 -0.94 + 82.0285 C2H2N4- 1 82.0285 -0.06 + 83.0363 C2H3N4- 1 83.0363 -0.5 + 93.0203 C3HN4- 1 93.0207 -3.53 + 104.0253 C5H2N3- 1 104.0254 -1.17 + 118.0411 C6H4N3- 1 118.0411 0.57 + 119.0364 C5H3N4- 1 119.0363 1.04 + 121.052 C5H5N4- 1 121.052 0.14 + 133.052 C6H5N4- 1 133.052 0.44 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 52.0192 58144.3 9 + 65.0145 248271.5 40 + 66.0097 363776.9 58 + 66.035 79618 12 + 67.0303 107575.5 17 + 68.0253 159792.3 25 + 79.0301 127380.9 20 + 82.0285 551275.6 89 + 83.0363 6165371 999 + 93.0203 272726.5 44 + 104.0253 83984.1 13 + 118.0411 89160.6 14 + 119.0364 274443.9 44 + 121.052 126344 20 + 133.052 75040.4 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089458.txt b/Eawag/MSBNK-Eawag-EQ01089458.txt new file mode 100644 index 00000000000..46695e8993b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089458.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01089458 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-25a24bb2c58ad204c065 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0068 C3N2- 1 64.0067 1.89 + 65.0145 C3HN2- 1 65.0145 -0.63 + 66.0098 C2N3- 1 66.0098 -0.16 + 68.0255 C2H2N3- 1 68.0254 0.96 + 79.0302 C4H3N2- 1 79.0302 0.99 + 82.0285 C2H2N4- 1 82.0285 -0.24 + 83.0363 C2H3N4- 1 83.0363 -0.32 + 93.0206 C3HN4- 1 93.0207 -0.34 + 119.0362 C5H3N4- 1 119.0363 -0.69 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 64.0068 54729.3 27 + 65.0145 415309.2 205 + 66.0098 469396 232 + 68.0255 73992.9 36 + 79.0302 141266.2 69 + 82.0285 204522.6 101 + 83.0363 2018551.2 999 + 93.0206 249871.7 123 + 119.0362 70352.1 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ01089459.txt b/Eawag/MSBNK-Eawag-EQ01089459.txt new file mode 100644 index 00000000000..bb8689b0dd1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01089459.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01089459 +RECORD_TITLE: Ametoctradin; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10894 +CH$NAME: Ametoctradin +CH$NAME: 5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H25N5 +CH$EXACT_MASS: 275.21099582 +CH$SMILES: CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)N +CH$IUPAC: InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3 +CH$LINK: PUBCHEM CID:15604010 +CH$LINK: INCHIKEY GGKQIOFASHYUJZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-301 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.922 min +MS$FOCUSED_ION: BASE_PEAK 274.2036 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2037 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-9000000000-da21f5f7e2dce1c09776 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0068 C3N2- 1 64.0067 2.24 + 65.0145 C3HN2- 1 65.0145 -0.28 + 66.0098 C2N3- 1 66.0098 -0.28 + 68.0255 C2H2N3- 1 68.0254 1.64 + 79.0302 C4H3N2- 1 79.0302 0.7 + 82.0287 C2H2N4- 1 82.0285 1.9 + 83.0363 C2H3N4- 1 83.0363 -0.23 + 93.0206 C3HN4- 1 93.0207 -0.83 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 64.0068 147707.8 255 + 65.0145 391866.3 678 + 66.0098 558496.4 966 + 68.0255 64074.2 110 + 79.0302 109599.6 189 + 82.0287 98021.8 169 + 83.0363 577381.7 999 + 93.0206 100371.4 173 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115801.txt b/Eawag/MSBNK-Eawag-EQ01115801.txt new file mode 100644 index 00000000000..e8d65e24bce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115801.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01115801 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0009000000-781a9b85b987d593783e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 184.0165 C8H7ClNO2+ 1 184.016 2.81 + 209.0804 C11H13O4+ 2 209.0808 -1.87 + 366.1103 C18H21ClNO5+ 1 366.1103 -0.04 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 184.0165 5856320.5 11 + 209.0804 3921800 7 + 366.1103 495242976 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115802.txt b/Eawag/MSBNK-Eawag-EQ01115802.txt new file mode 100644 index 00000000000..8e9c78f7b3d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115802.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01115802 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-0529000000-d26c74e0603b2d0a8fdb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 184.016 C8H7ClNO2+ 2 184.016 0.07 + 209.0809 C11H13O4+ 2 209.0808 0.17 + 320.0683 C16H15ClNO4+ 1 320.0684 -0.45 + 366.1104 C18H21ClNO5+ 1 366.1103 0.38 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 184.016 152515952 662 + 209.0809 66741192 289 + 320.0683 7953347 34 + 366.1104 230000864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115803.txt b/Eawag/MSBNK-Eawag-EQ01115803.txt new file mode 100644 index 00000000000..996fd823802 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115803.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01115803 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-0941000000-0bed23d0d24dce99210b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0573 C6H7N+ 1 93.0573 0 + 126.0101 C6H5ClN+ 2 126.0105 -3.11 + 128.0261 C6H7ClN+ 2 128.0262 -0.29 + 144.0208 C6H7ClNO+ 2 144.0211 -2.08 + 153.0335 C8H8ClN+ 2 153.034 -3.06 + 156.021 C7H7ClNO+ 2 156.0211 -0.65 + 158.0369 C7H9ClNO+ 2 158.0367 0.94 + 168.9924 C7H4ClNO2+ 2 168.9925 -0.65 + 170.0001 C7H5ClNO2+ 2 170.0003 -1.08 + 171.045 C8H10ClNO+ 1 171.0445 2.73 + 184.016 C8H7ClNO2+ 2 184.016 0.07 + 194.0576 C7H13ClNO3+ 2 194.0578 -1.25 + 202.0273 C8H9ClNO3+ 1 202.0265 3.8 + 209.0809 C11H13O4+ 2 209.0808 0.17 + 308.0675 C18H12O5+ 2 308.0679 -1.39 + 320.0684 C16H15ClNO4+ 1 320.0684 0.03 + 336.0622 C16H15ClNO5+ 1 336.0633 -3.33 + 366.1099 C18H21ClNO5+ 1 366.1103 -1.12 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 93.0573 1332548.9 6 + 126.0101 5056984 24 + 128.0261 7050156.5 34 + 144.0208 6502283.5 31 + 153.0335 2226434.8 10 + 156.021 3411224.8 16 + 158.0369 1540048 7 + 168.9924 1516162.5 7 + 170.0001 3081313 14 + 171.045 5626108 27 + 184.016 206044672 999 + 194.0576 9799915 47 + 202.0273 1495575.1 7 + 209.0809 131056688 635 + 308.0675 2547114.8 12 + 320.0684 21158658 102 + 336.0622 4386721 21 + 366.1099 10193094 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115804.txt b/Eawag/MSBNK-Eawag-EQ01115804.txt new file mode 100644 index 00000000000..4776b3ccde6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115804.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ01115804 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05o0-0930000000-0f97d60e5b4fc087163e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.34 + 87 C4H4Cl+ 1 86.9996 4.54 + 90.0339 C6H4N+ 1 90.0338 0.77 + 91.0542 C7H7+ 1 91.0542 -0.5 + 92.0496 C6H6N+ 1 92.0495 1.39 + 93.0574 C6H7N+ 1 93.0573 0.91 + 110.0601 C6H8NO+ 1 110.06 0.21 + 120.0569 C8H8O+ 2 120.057 -0.3 + 126.0105 C6H5ClN+ 2 126.0105 -0.08 + 128.026 C6H7ClN+ 2 128.0262 -0.88 + 135.0441 C8H7O2+ 2 135.0441 0.23 + 136.052 C8H8O2+ 2 136.0519 1.03 + 137.0598 C8H9O2+ 2 137.0597 0.71 + 144.0211 C6H7ClNO+ 2 144.0211 0.15 + 148.0519 C6H11ClNO+ 2 148.0524 -2.98 + 151.0391 C8H7O3+ 2 151.039 0.82 + 153.034 C8H8ClN+ 2 153.034 -0.07 + 156.0212 C7H7ClNO+ 2 156.0211 0.92 + 165.0547 C9H9O3+ 2 165.0546 0.59 + 166.0625 C9H10O3+ 2 166.0624 0.04 + 170.0006 C7H5ClNO2+ 2 170.0003 1.79 + 171.0444 C8H10ClNO+ 2 171.0445 -0.84 + 176.0472 C7H11ClNO2+ 2 176.0473 -0.53 + 179.034 C9H7O4+ 2 179.0339 0.75 + 181.0499 C6H12ClNO3+ 2 181.05 -0.75 + 184.016 C8H7ClNO2+ 2 184.016 0.07 + 193.0493 C10H9O4+ 2 193.0495 -1.04 + 194.0574 C10H10O4+ 2 194.0574 0 + 202.0271 C8H9ClNO3+ 1 202.0265 2.59 + 209.0808 C11H13O4+ 2 209.0808 -0.19 + 276.0424 C14H11ClNO3+ 2 276.0422 0.6 + 290.0207 C17H6O5+ 2 290.021 -0.83 + 304.0373 C15H11ClNO4+ 2 304.0371 0.66 + 308.0674 C18H12O5+ 2 308.0679 -1.58 + 320.0683 C16H15ClNO4+ 1 320.0684 -0.35 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 65.0386 2267785.8 26 + 87 1215130.4 14 + 90.0339 1673712.5 19 + 91.0542 2357579.8 27 + 92.0496 2756981.8 32 + 93.0574 5236572.5 61 + 110.0601 1476473.6 17 + 120.0569 5936568 70 + 126.0105 14280210 168 + 128.026 16572678 196 + 135.0441 1792614.1 21 + 136.052 3145783 37 + 137.0598 1951363.1 23 + 144.0211 23746560 280 + 148.0519 6949693 82 + 151.0391 2443354.8 28 + 153.034 4468208 52 + 156.0212 6843107.5 80 + 165.0547 12997581 153 + 166.0625 32319560 382 + 170.0006 2687268.2 31 + 171.0444 2823167 33 + 176.0472 5002227 59 + 179.034 2131514 25 + 181.0499 8398777 99 + 184.016 84469384 999 + 193.0493 2027679.6 23 + 194.0574 17334184 205 + 202.0271 2465665 29 + 209.0808 81137400 959 + 276.0424 3948716.2 46 + 290.0207 1440336.1 17 + 304.0373 2294434.8 27 + 308.0674 1795543 21 + 320.0683 8406483 99 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115805.txt b/Eawag/MSBNK-Eawag-EQ01115805.txt new file mode 100644 index 00000000000..fcda71f1ba3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115805.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ01115805 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016u-1900000000-5bc3080e4f2e9d024f71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.16 + 86.9996 C4H4Cl+ 1 86.9996 -0.11 + 90.0337 C6H4N+ 1 90.0338 -1.34 + 91.0542 C7H7+ 1 91.0542 0.17 + 92.0498 C6H6N+ 1 92.0495 3.05 + 92.0621 C7H8+ 1 92.0621 0.78 + 93.0574 C6H7N+ 1 93.0573 0.74 + 95.0491 C6H7O+ 1 95.0491 0.02 + 98.9998 C5H4Cl+ 1 98.9996 1.74 + 105.0338 C4H8ClN+ 2 105.034 -1.7 + 106.0413 C7H6O+ 2 106.0413 -0.09 + 107.0493 C7H7O+ 2 107.0491 1.64 + 108.057 C7H8O+ 2 108.057 0.58 + 109.0644 C7H9O+ 1 109.0648 -3.54 + 113.0028 C5H4ClN+ 1 113.0027 0.75 + 114.011 C5H5ClN+ 1 114.0105 4.24 + 119.0496 C5H10ClN+ 2 119.0496 -0.62 + 120.0569 C8H8O+ 2 120.057 -0.61 + 123.0442 C7H7O2+ 2 123.0441 1.25 + 126.0105 C6H5ClN+ 2 126.0105 0.29 + 128.0263 C6H7ClN+ 2 128.0262 1.14 + 135.0442 C8H7O2+ 2 135.0441 1.02 + 136.052 C8H8O2+ 2 136.0519 0.69 + 137.0601 C8H9O2+ 2 137.0597 2.93 + 144.0211 C6H7ClNO+ 2 144.0211 0.36 + 148.052 C6H11ClNO+ 2 148.0524 -2.57 + 151.0387 C8H7O3+ 2 151.039 -1.71 + 153.0343 C8H8ClN+ 1 153.034 1.82 + 156.0216 C7H7ClNO+ 1 156.0211 3.56 + 158.0366 C7H9ClNO+ 2 158.0367 -0.51 + 163.0392 C9H7O3+ 2 163.039 1.13 + 165.0547 C9H9O3+ 2 165.0546 0.31 + 166.0624 C9H10O3+ 2 166.0624 -0.14 + 168.9924 C7H4ClNO2+ 2 168.9925 -0.65 + 181.0502 C6H12ClNO3+ 2 181.05 0.85 + 184.0159 C8H7ClNO2+ 2 184.016 -0.51 + 193.0497 C10H9O4+ 2 193.0495 1.09 + 194.0575 C10H10O4+ 2 194.0574 0.55 + 209.0807 C11H13O4+ 2 209.0808 -0.63 + 304.0386 C15H11ClNO4+ 1 304.0371 4.98 + 305.0452 C15H12ClNO4+ 2 305.0449 0.82 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 65.0387 5627601 159 + 86.9996 5975409.5 168 + 90.0337 8504898 240 + 91.0542 10462938 295 + 92.0498 3254807 92 + 92.0621 2953848.5 83 + 93.0574 7387973 208 + 95.0491 1295130.4 36 + 98.9998 5514731 155 + 105.0338 1091768.5 30 + 106.0413 1344245.4 38 + 107.0493 1831798.5 51 + 108.057 2026578 57 + 109.0644 1421419 40 + 113.0028 916659.7 25 + 114.011 2227341.2 62 + 119.0496 1576416.5 44 + 120.0569 12545324 354 + 123.0442 2995602.8 84 + 126.0105 19768760 558 + 128.0263 11714698 331 + 135.0442 4356762.5 123 + 136.052 7980207.5 225 + 137.0601 4053449 114 + 144.0211 25685688 726 + 148.052 12699616 359 + 151.0387 6991873 197 + 153.0343 3956881.2 111 + 156.0216 3709608.2 104 + 158.0366 3635595 102 + 163.0392 1918544.2 54 + 165.0547 25892134 732 + 166.0624 35335988 999 + 168.9924 7578370 214 + 181.0502 6015235.5 170 + 184.0159 19696110 556 + 193.0497 3305580.8 93 + 194.0575 9378079 265 + 209.0807 17616724 498 + 304.0386 2998642 84 + 305.0452 1913745.4 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115806.txt b/Eawag/MSBNK-Eawag-EQ01115806.txt new file mode 100644 index 00000000000..63eab84c1ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115806.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Eawag-EQ01115806 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-5900000000-71b69bf20f1f5694321a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.41 + 63.023 C5H3+ 1 63.0229 1.03 + 65.0386 C5H5+ 1 65.0386 -0.13 + 67.0541 C5H7+ 1 67.0542 -1.55 + 72.9841 C3H2Cl+ 1 72.984 2.54 + 77.0384 C6H5+ 1 77.0386 -1.7 + 78.0339 C5H4N+ 1 78.0338 0.69 + 78.0465 C6H6+ 1 78.0464 1.43 + 79.0541 C6H7+ 1 79.0542 -1.99 + 86.9996 C4H4Cl+ 1 86.9996 0.07 + 90.0339 C6H4N+ 1 90.0338 0.44 + 90.0462 C7H6+ 1 90.0464 -2.48 + 91.0419 C6H5N+ 1 91.0417 2.47 + 91.0542 C7H7+ 1 91.0542 -0.33 + 92.0497 C6H6N+ 1 92.0495 2.05 + 92.0618 C7H8+ 1 92.0621 -3.03 + 93.0573 C6H7N+ 1 93.0573 -0.24 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 98.9995 C5H4Cl+ 1 98.9996 -0.65 + 105.0336 C4H8ClN+ 2 105.034 -3.88 + 106.0418 C7H6O+ 2 106.0413 4.73 + 107.0495 C7H7O+ 2 107.0491 3.56 + 108.0569 C7H8O+ 2 108.057 -0.41 + 109.0651 C7H9O+ 2 109.0648 2.48 + 113.0028 C5H4ClN+ 1 113.0027 1.36 + 114.0109 C5H5ClN+ 1 114.0105 3.5 + 118.0653 C8H8N+ 1 118.0651 1.11 + 119.0491 C8H7O+ 2 119.0491 -0.18 + 120.057 C8H8O+ 2 120.057 0.34 + 121.0649 C5H12ClN+ 2 121.0653 -3.36 + 122.0365 C7H6O2+ 2 122.0362 2.5 + 123.044 C7H7O2+ 2 123.0441 -0.42 + 126.0105 C6H5ClN+ 2 126.0105 -0.14 + 127.0188 C6H6ClN+ 1 127.0183 3.66 + 128.0261 C6H7ClN+ 2 128.0262 -0.05 + 134.0363 C8H6O2+ 2 134.0362 0.78 + 135.0442 C8H7O2+ 2 135.0441 0.79 + 136.0519 C8H8O2+ 2 136.0519 -0.2 + 137.0595 C8H9O2+ 1 137.0597 -1.63 + 140.9978 C6H4ClNO+ 1 140.9976 1.72 + 144.021 C6H7ClNO+ 2 144.0211 -0.17 + 147.0443 C9H7O2+ 2 147.0441 1.33 + 148.0519 C6H11ClNO+ 2 148.0524 -2.88 + 150.0312 C8H6O3+ 2 150.0311 0.19 + 151.0389 C8H7O3+ 2 151.039 -0.29 + 153.0344 C8H8ClN+ 1 153.034 2.82 + 156.0213 C7H7ClNO+ 2 156.0211 1.21 + 158.0365 C7H9ClNO+ 2 158.0367 -1.18 + 163.039 C9H7O3+ 2 163.039 0.29 + 165.0546 C9H9O3+ 2 165.0546 -0.25 + 166.0623 C9H10O3+ 2 166.0624 -0.78 + 168.9924 C7H4ClNO2+ 2 168.9925 -0.47 + 176.0471 C7H11ClNO2+ 2 176.0473 -1.22 + 179.0339 C9H7O4+ 2 179.0339 0.15 + 181.0502 C6H12ClNO3+ 2 181.05 1.02 + 184.0163 C8H7ClNO2+ 2 184.016 1.98 + 193.0497 C10H9O4+ 2 193.0495 1.09 + 194.0578 C7H13ClNO3+ 2 194.0578 -0.15 + 276.0425 C14H11ClNO3+ 2 276.0422 1.04 + 290.0206 C17H6O5+ 2 290.021 -1.36 + 304.0374 C15H11ClNO4+ 2 304.0371 1.06 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 51.023 1580231.6 56 + 63.023 3037565 108 + 65.0386 10609699 377 + 67.0541 2257247.5 80 + 72.9841 1461612.5 52 + 77.0384 2117039 75 + 78.0339 3236540.5 115 + 78.0465 2620370 93 + 79.0541 3809796.8 135 + 86.9996 10318608 367 + 90.0339 22584276 803 + 90.0462 2487788 88 + 91.0419 2260476 80 + 91.0542 28072282 999 + 92.0497 2643645.5 94 + 92.0618 5535346 196 + 93.0573 8538765 303 + 95.0491 4999405.5 177 + 98.9995 12819591 456 + 105.0336 2973431 105 + 106.0418 2615996.5 93 + 107.0495 4016709.5 142 + 108.0569 5030185 179 + 109.0651 3120635.2 111 + 113.0028 3123753.5 111 + 114.0109 2869468 102 + 118.0653 2352590 83 + 119.0491 4478324 159 + 120.057 14642739 521 + 121.0649 2084051.6 74 + 122.0365 1476545.5 52 + 123.044 7618189 271 + 126.0105 14125081 502 + 127.0188 1264905.9 45 + 128.0261 6020784.5 214 + 134.0363 3319235.2 118 + 135.0442 8831790 314 + 136.0519 8634557 307 + 137.0595 5527206.5 196 + 140.9978 2067961.8 73 + 144.021 17922912 637 + 147.0443 2261582.5 80 + 148.0519 10042017 357 + 150.0312 1930170.9 68 + 151.0389 14845640 528 + 153.0344 2176423.8 77 + 156.0213 1185232.1 42 + 158.0365 2024386.1 72 + 163.039 2495540.5 88 + 165.0546 26550890 944 + 166.0623 17908676 637 + 168.9924 6598100 234 + 176.0471 1624102.5 57 + 179.0339 2731088.5 97 + 181.0502 1501080.1 53 + 184.0163 4497625.5 160 + 193.0497 2309154.5 82 + 194.0578 1406374.9 50 + 276.0425 4657942 165 + 290.0206 2216734.2 78 + 304.0374 2411094.8 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115807.txt b/Eawag/MSBNK-Eawag-EQ01115807.txt new file mode 100644 index 00000000000..c71055c7b3c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115807.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-Eawag-EQ01115807 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002f-9300000000-e9ad483030cc79baa02f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.3 + 51.0228 C4H3+ 1 51.0229 -1.55 + 52.0308 C4H4+ 1 52.0308 1.72 + 53.0386 C4H5+ 1 53.0386 0.98 + 55.0178 C3H3O+ 1 55.0178 -0.6 + 63.0229 C5H3+ 1 63.0229 -0.31 + 64.0181 C4H2N+ 1 64.0182 -0.78 + 65.0386 C5H5+ 1 65.0386 -0.13 + 66.0463 C5H6+ 1 66.0464 -1.91 + 67.0179 C4H3O+ 1 67.0178 0.16 + 67.0542 C5H7+ 1 67.0542 0.27 + 72.9839 C3H2Cl+ 1 72.984 -0.38 + 77.0385 C6H5+ 1 77.0386 -1.21 + 78.0338 C5H4N+ 1 78.0338 -0.1 + 78.0464 C6H6+ 1 78.0464 -0.13 + 79.0542 C6H7+ 1 79.0542 -0.64 + 80.0257 C5H4O+ 1 80.0257 0.8 + 81.0336 C5H5O+ 2 81.0335 1.16 + 86.9996 C4H4Cl+ 1 86.9996 -0.28 + 89.0385 C7H5+ 1 89.0386 -0.81 + 90.0338 C6H4N+ 1 90.0338 -0.24 + 91.0419 C6H5N+ 1 91.0417 2.8 + 91.0542 C7H7+ 1 91.0542 0.01 + 92.0495 C6H6N+ 1 92.0495 0.64 + 92.0621 C7H8+ 1 92.0621 0.86 + 93.0577 C6H7N+ 1 93.0573 4.18 + 94.0414 C6H6O+ 2 94.0413 1.38 + 95.0492 C6H7O+ 2 95.0491 0.34 + 98.9995 C5H4Cl+ 1 98.9996 -1.34 + 105.0338 C4H8ClN+ 2 105.034 -1.34 + 106.0411 C7H6O+ 1 106.0413 -1.6 + 107.049 C7H7O+ 1 107.0491 -0.93 + 108.0571 C7H8O+ 2 108.057 1 + 109.0651 C7H9O+ 2 109.0648 2.83 + 113.0029 C5H4ClN+ 1 113.0027 1.83 + 114.0104 C5H5ClN+ 2 114.0105 -0.85 + 117.0574 C8H7N+ 1 117.0573 0.91 + 119.0495 C5H10ClN+ 2 119.0496 -0.88 + 120.0568 C8H8O+ 1 120.057 -1.31 + 121.0287 C4H8ClNO+ 2 121.0289 -1.78 + 123.044 C7H7O2+ 2 123.0441 -0.86 + 126.0111 C6H5ClN+ 1 126.0105 4.64 + 128.0263 C6H7ClN+ 2 128.0262 0.79 + 134.0363 C8H6O2+ 2 134.0362 0.56 + 135.044 C8H7O2+ 2 135.0441 -0.34 + 137.0597 C8H9O2+ 2 137.0597 0.26 + 144.0215 C6H7ClNO+ 1 144.0211 3.22 + 148.0526 C6H11ClNO+ 1 148.0524 1.86 + 150.0311 C8H6O3+ 2 150.0311 -0.21 + 151.0389 C8H7O3+ 2 151.039 -0.6 + 165.0549 C9H9O3+ 2 165.0546 1.42 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 50.0152 1588893.8 37 + 51.0228 6680631.5 157 + 52.0308 1763469.6 41 + 53.0386 4272903.5 100 + 55.0178 2589467.5 61 + 63.0229 8381176.5 197 + 64.0181 994801.4 23 + 65.0386 17776768 419 + 66.0463 4405716 103 + 67.0179 781391.4 18 + 67.0542 7886861.5 185 + 72.9839 6993715 164 + 77.0385 8974049 211 + 78.0338 12864917 303 + 78.0464 6950105.5 163 + 79.0542 11792215 277 + 80.0257 3027114 71 + 81.0336 1624760.9 38 + 86.9996 7640131.5 180 + 89.0385 5028622 118 + 90.0338 16544070 389 + 91.0419 3250466.2 76 + 91.0542 42379676 999 + 92.0495 2418726.8 57 + 92.0621 2149127.5 50 + 93.0577 4250070 100 + 94.0414 4881085 115 + 95.0492 10255793 241 + 98.9995 12882819 303 + 105.0338 4387278 103 + 106.0411 4338531 102 + 107.049 7172970.5 169 + 108.0571 2672463 62 + 109.0651 3408090.5 80 + 113.0029 4015047 94 + 114.0104 1819404.6 42 + 117.0574 1767614.6 41 + 119.0495 4421687 104 + 120.0568 1756350.8 41 + 121.0287 2507392.8 59 + 123.044 12535624 295 + 126.0111 2922065.2 68 + 128.0263 960319.4 22 + 134.0363 1591009 37 + 135.044 6444258 151 + 137.0597 1664057.8 39 + 144.0215 3557001.8 83 + 148.0526 1278686.4 30 + 150.0311 3959298 93 + 151.0389 6575092 154 + 165.0549 8087725.5 190 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115808.txt b/Eawag/MSBNK-Eawag-EQ01115808.txt new file mode 100644 index 00000000000..354f8bc08ab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115808.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ01115808 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fbc-9100000000-16fd84f0bb9de5efbfc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.45 + 51.0229 C4H3+ 1 51.0229 -0.05 + 52.0307 C4H4+ 1 52.0308 -1.14 + 53.0385 C4H5+ 1 53.0386 -1.25 + 55.0179 C3H3O+ 1 55.0178 1.9 + 63.0229 C5H3+ 1 63.0229 -0.43 + 64.0181 C4H2N+ 1 64.0182 -0.42 + 65.0386 C5H5+ 1 65.0386 -0.24 + 66.0464 C5H6+ 1 66.0464 0.52 + 67.0179 C4H3O+ 1 67.0178 0.62 + 67.0542 C5H7+ 1 67.0542 -0.99 + 68.0258 C4H4O+ 2 68.0257 2.61 + 72.9839 C3H2Cl+ 1 72.984 -0.07 + 77.0385 C6H5+ 1 77.0386 -0.42 + 78.0339 C5H4N+ 1 78.0338 1.17 + 78.0463 C6H6+ 1 78.0464 -1.11 + 79.0542 C6H7+ 1 79.0542 -0.45 + 80.0256 C5H4O+ 1 80.0257 -1.11 + 85.9917 C4H3Cl+ 1 85.9918 -1.21 + 86.9998 C4H4Cl+ 1 86.9996 2.52 + 89.0387 C7H5+ 1 89.0386 1.16 + 90.0338 C6H4N+ 1 90.0338 -0.58 + 90.0465 C7H6+ 1 90.0464 1.34 + 91.0542 C7H7+ 1 91.0542 0.01 + 92.0495 C6H6N+ 1 92.0495 -0.02 + 93.0336 C6H5O+ 2 93.0335 1.13 + 93.0573 C6H7N+ 1 93.0573 0 + 94.0413 C6H6O+ 1 94.0413 -0.48 + 95.049 C6H7O+ 1 95.0491 -1.67 + 96.0444 C5H6NO+ 1 96.0444 0.14 + 98.9994 C5H4Cl+ 1 98.9996 -1.73 + 106.0411 C7H6O+ 1 106.0413 -1.67 + 107.0492 C7H7O+ 2 107.0491 0.21 + 108.0204 C6H4O2+ 1 108.0206 -1.25 + 113.003 C5H4ClN+ 1 113.0027 2.78 + 114.0107 C5H5ClN+ 1 114.0105 1.9 + 115.0545 C9H7+ 1 115.0542 2.34 + 119.0491 C8H7O+ 2 119.0491 -0.12 + 121.0284 C4H8ClNO+ 2 121.0289 -4.36 + 122.0362 C7H6O2+ 2 122.0362 -0.07 + 123.0442 C7H7O2+ 2 123.0441 0.82 + 135.0441 C8H7O2+ 2 135.0441 0.57 + 141.0576 C10H7N+ 1 141.0573 2.05 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 50.0151 3554751.5 132 + 51.0229 17462516 648 + 52.0307 9264151 344 + 53.0385 6777708.5 251 + 55.0179 2265962.8 84 + 63.0229 9731020 361 + 64.0181 3591817.5 133 + 65.0386 19961260 741 + 66.0464 7757197.5 288 + 67.0179 2540983.2 94 + 67.0542 4956793.5 184 + 68.0258 2033214.8 75 + 72.9839 10320145 383 + 77.0385 15792773 586 + 78.0339 14860843 551 + 78.0463 5838553.5 216 + 79.0542 9899763 367 + 80.0256 5956399.5 221 + 85.9917 1673668 62 + 86.9998 3296222.5 122 + 89.0387 8862980 329 + 90.0338 6686880.5 248 + 90.0465 2471502.2 91 + 91.0542 26901734 999 + 92.0495 1835379.2 68 + 93.0336 1432422.1 53 + 93.0573 1752382.5 65 + 94.0413 6416534 238 + 95.049 9282501 344 + 96.0444 1266039.9 47 + 98.9994 5178264 192 + 106.0411 1452416.1 53 + 107.0492 5060236.5 187 + 108.0204 4905391.5 182 + 113.003 1700564.1 63 + 114.0107 2203530 81 + 115.0545 2276808 84 + 119.0491 1560772.2 57 + 121.0284 1546746.5 57 + 122.0362 1997378.8 74 + 123.0442 4077292.8 151 + 135.0441 1025137.6 38 + 141.0576 1027215.3 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01115809.txt b/Eawag/MSBNK-Eawag-EQ01115809.txt new file mode 100644 index 00000000000..7fe05ef553b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01115809.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01115809 +RECORD_TITLE: Pyriofenone; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11158 +CH$NAME: Pyriofenone +CH$NAME: (5-chloro-2-methoxy-4-methyl-3-pyridinyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20ClNO5 +CH$EXACT_MASS: 365.1030004 +CH$SMILES: CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC +CH$IUPAC: InChI=1S/C18H20ClNO5/c1-9-7-12(22-3)16(23-4)17(24-5)13(9)15(21)14-10(2)11(19)8-20-18(14)25-6/h7-8H,1-6H3 +CH$LINK: PUBCHEM CID:23082663 +CH$LINK: INCHIKEY NMVCBWZLCXANER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.090 min +MS$FOCUSED_ION: BASE_PEAK 366.11 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-9000000000-3fd1555c6b5960d79674 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.07 + 51.0229 C4H3+ 1 51.0229 0.17 + 52.0307 C4H4+ 1 52.0308 -0.48 + 53.0022 C3HO+ 1 53.0022 0.78 + 53.0386 C4H5+ 1 53.0386 -0.17 + 55.0179 C3H3O+ 1 55.0178 1.62 + 63.0229 C5H3+ 1 63.0229 -0.37 + 64.0185 C4H2N+ 1 64.0182 4.47 + 65.0386 C5H5+ 1 65.0386 0.23 + 66.0464 C5H6+ 1 66.0464 -0.75 + 67.0178 C4H3O+ 1 67.0178 0.05 + 67.0544 C5H7+ 1 67.0542 1.86 + 68.0256 C4H4O+ 1 68.0257 -0.86 + 68.9971 C3HO2+ 1 68.9971 0.46 + 72.9839 C3H2Cl+ 1 72.984 -0.17 + 77.0386 C6H5+ 1 77.0386 0.77 + 78.0338 C5H4N+ 1 78.0338 -0.39 + 78.0466 C6H6+ 1 78.0464 2.02 + 79.0543 C6H7+ 1 79.0542 0.52 + 80.0257 C5H4O+ 1 80.0257 -0.06 + 86.9997 C4H4Cl+ 1 86.9996 0.68 + 89.0386 C7H5+ 1 89.0386 0.64 + 90.0339 C6H4N+ 1 90.0338 0.77 + 91.0543 C7H7+ 1 91.0542 1.01 + 94.0412 C6H6O+ 1 94.0413 -1.46 + 95.049 C6H7O+ 1 95.0491 -1.59 + 98.9995 C5H4Cl+ 1 98.9996 -1.42 + 107.0494 C7H7O+ 2 107.0491 2.71 + 108.0208 C6H4O2+ 2 108.0206 1.65 + 114.0107 C5H5ClN+ 1 114.0105 1.56 + 115.0546 C9H7+ 1 115.0542 3.07 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.0151 8670474 400 + 51.0229 21613904 999 + 52.0307 11169937 516 + 53.0022 1366485.1 63 + 53.0386 7042491 325 + 55.0179 2051809.9 94 + 63.0229 10718735 495 + 64.0185 2918210.5 134 + 65.0386 20704882 956 + 66.0464 8023748 370 + 67.0178 4317000 199 + 67.0544 2131494.2 98 + 68.0256 2502077.8 115 + 68.9971 957063.7 44 + 72.9839 10448544 482 + 77.0386 15235079 704 + 78.0338 7229757 334 + 78.0466 3110064.5 143 + 79.0543 5007131 231 + 80.0257 5058912 233 + 86.9997 2037717.2 94 + 89.0386 8819651 407 + 90.0339 2314190 106 + 91.0543 12858725 594 + 94.0412 4259552.5 196 + 95.049 6350030 293 + 98.9995 1805584.9 83 + 107.0494 1146209.1 52 + 108.0208 1205066.8 55 + 114.0107 1042538.6 48 + 115.0546 2605407.8 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119201.txt b/Eawag/MSBNK-Eawag-EQ01119201.txt new file mode 100644 index 00000000000..bc92faad9bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119201.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01119201 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-727d79075b21e27ebb2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.0389 C9H7O3+ 1 163.039 -0.46 + 181.0495 C9H9O4+ 1 181.0495 -0.25 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 163.0389 14995681 999 + 181.0495 6564815 437 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119202.txt b/Eawag/MSBNK-Eawag-EQ01119202.txt new file mode 100644 index 00000000000..6af50f4c447 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119202.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01119202 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-5c7a224fb26ada9a233b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0336 C8H5O+ 1 117.0335 0.9 + 135.0438 C8H7O2+ 1 135.0441 -1.58 + 139.0391 C7H7O3+ 1 139.039 1.01 + 145.0284 C9H5O2+ 1 145.0284 0.26 + 163.0389 C9H7O3+ 1 163.039 -0.37 + 181.0496 C9H9O4+ 1 181.0495 0.6 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 117.0336 67375.1 3 + 135.0438 304750.9 15 + 139.0391 67223.7 3 + 145.0284 872973.8 44 + 163.0389 19627188 999 + 181.0496 531166 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119203.txt b/Eawag/MSBNK-Eawag-EQ01119203.txt new file mode 100644 index 00000000000..43c27fca8d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119203.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01119203 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-7e3e7073140e9149dde1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -2.47 + 89.0384 C7H5+ 1 89.0386 -1.84 + 91.0544 C7H7+ 1 91.0542 1.43 + 107.049 C7H7O+ 1 107.0491 -1.21 + 117.0335 C8H5O+ 1 117.0335 -0.15 + 119.0489 C8H7O+ 1 119.0491 -2.3 + 135.0441 C8H7O2+ 1 135.0441 0.12 + 139.0389 C7H7O3+ 1 139.039 -0.2 + 145.0284 C9H5O2+ 1 145.0284 0.16 + 163.039 C9H7O3+ 1 163.039 0.1 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 79.054 61960.9 5 + 89.0384 184331.2 15 + 91.0544 58269.2 4 + 107.049 303555 25 + 117.0335 859177.4 71 + 119.0489 52510.2 4 + 135.0441 2781990.5 230 + 139.0389 107531.9 8 + 145.0284 3175652 263 + 163.039 12051832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119204.txt b/Eawag/MSBNK-Eawag-EQ01119204.txt new file mode 100644 index 00000000000..693dd00af03 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119204.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01119204 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01p9-1900000000-76297d6116584e565b19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C6H5+ 1 77.0386 3.74 + 79.0542 C6H7+ 1 79.0542 -0.35 + 89.0385 C7H5+ 1 89.0386 -0.3 + 91.0543 C7H7+ 1 91.0542 1.35 + 93.0333 C6H5O+ 1 93.0335 -2.23 + 95.0492 C6H7O+ 1 95.0491 0.82 + 107.0492 C7H7O+ 1 107.0491 0.43 + 111.0439 C6H7O2+ 1 111.0441 -1.1 + 117.0335 C8H5O+ 1 117.0335 -0.21 + 119.0489 C8H7O+ 1 119.0491 -2.17 + 135.044 C8H7O2+ 1 135.0441 -0.11 + 139.0391 C7H7O3+ 1 139.039 0.68 + 145.0283 C9H5O2+ 1 145.0284 -0.58 + 163.039 C9H7O3+ 1 163.039 0.19 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 77.0389 37232.3 7 + 79.0542 305841 60 + 89.0385 1308953.6 257 + 91.0543 162303.9 31 + 93.0333 55206.2 10 + 95.0492 39878.3 7 + 107.0492 703873.5 138 + 111.0439 113328.1 22 + 117.0335 2986430 588 + 119.0489 55723.8 10 + 135.044 5072368.5 999 + 139.0391 54127.4 10 + 145.0283 2443359 481 + 163.039 4029096 793 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119205.txt b/Eawag/MSBNK-Eawag-EQ01119205.txt new file mode 100644 index 00000000000..2f6dc2adac2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119205.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01119205 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-4900000000-1bdc785314d8dc741bfb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.19 + 65.0386 C5H5+ 1 65.0386 1.05 + 77.0385 C6H5+ 1 77.0386 -1.11 + 79.0542 C6H7+ 1 79.0542 -0.16 + 89.0385 C7H5+ 1 89.0386 -0.39 + 91.0542 C7H7+ 1 91.0542 -0.08 + 93.0334 C6H5O+ 1 93.0335 -1.49 + 107.0491 C7H7O+ 1 107.0491 -0.29 + 111.0441 C6H7O2+ 1 111.0441 0.41 + 117.0334 C8H5O+ 1 117.0335 -0.47 + 135.044 C8H7O2+ 1 135.0441 -0.34 + 145.028 C9H5O2+ 1 145.0284 -2.79 + 163.0389 C9H7O3+ 1 163.039 -0.28 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 53.0386 62648.9 13 + 65.0386 79694 17 + 77.0385 153250.2 33 + 79.0542 691165.6 152 + 89.0385 4525758.5 999 + 91.0542 202306.6 44 + 93.0334 158372.9 34 + 107.0491 886192.1 195 + 111.0441 71567.1 15 + 117.0334 4052418.5 894 + 135.044 4276773.5 944 + 145.028 921136.4 203 + 163.0389 921833.7 203 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119206.txt b/Eawag/MSBNK-Eawag-EQ01119206.txt new file mode 100644 index 00000000000..5003a850a45 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119206.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01119206 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9500000000-a7de04056005032a2261 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.26 + 63.0229 C5H3+ 1 63.0229 -0.97 + 65.0386 C5H5+ 1 65.0386 -0.13 + 77.0386 C6H5+ 1 77.0386 0.38 + 79.0542 C6H7+ 1 79.0542 0.23 + 89.0386 C7H5+ 1 89.0386 0.13 + 91.0542 C7H7+ 1 91.0542 0.17 + 93.0334 C6H5O+ 1 93.0335 -1.16 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 107.0492 C7H7O+ 1 107.0491 0.71 + 111.0443 C6H7O2+ 1 111.0441 2.13 + 117.0335 C8H5O+ 1 117.0335 0.05 + 135.0441 C8H7O2+ 1 135.0441 0.34 + 136.0521 C8H8O2+ 1 136.0519 1.26 + 145.0284 C9H5O2+ 1 145.0284 0.26 + 163.039 C9H7O3+ 1 163.039 0.47 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 53.0386 143126.8 18 + 63.0229 184825.8 23 + 65.0386 198456.3 25 + 77.0386 313011.2 40 + 79.0542 715622.4 91 + 89.0386 7787628 999 + 91.0542 214487.8 27 + 93.0334 143298.3 18 + 95.0491 256811.4 32 + 107.0492 601945.8 77 + 111.0443 63590.1 8 + 117.0335 2722312.5 349 + 135.0441 1879442.8 241 + 136.0521 48956.4 6 + 145.0284 190391.6 24 + 163.039 159018.4 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119207.txt b/Eawag/MSBNK-Eawag-EQ01119207.txt new file mode 100644 index 00000000000..4d2b6e8747a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119207.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01119207 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9000000000-e256afc90ef17828793a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.43 + 53.0385 C4H5+ 1 53.0386 -0.75 + 55.0178 C3H3O+ 1 55.0178 -0.46 + 63.0229 C5H3+ 1 63.0229 -0.43 + 65.0385 C5H5+ 1 65.0386 -0.6 + 68.997 C3HO2+ 1 68.9971 -1.09 + 77.0385 C6H5+ 1 77.0386 -0.52 + 79.0542 C6H7+ 1 79.0542 -0.16 + 81.0332 C5H5O+ 1 81.0335 -3.17 + 89.0385 C7H5+ 1 89.0386 -0.3 + 91.0541 C7H7+ 1 91.0542 -0.92 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 107.049 C7H7O+ 1 107.0491 -1.21 + 117.0334 C8H5O+ 1 117.0335 -0.41 + 135.0442 C8H7O2+ 1 135.0441 0.91 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 51.0229 106485.2 11 + 53.0385 247214.6 27 + 55.0178 76718.7 8 + 63.0229 1740346.8 193 + 65.0385 453818.4 50 + 68.997 31471.6 3 + 77.0385 525297.6 58 + 79.0542 314450.9 35 + 81.0332 49536.8 5 + 89.0385 8973574 999 + 91.0541 94020.3 10 + 95.0491 347136.2 38 + 107.049 115035.6 12 + 117.0334 565374.6 62 + 135.0442 162141.2 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119208.txt b/Eawag/MSBNK-Eawag-EQ01119208.txt new file mode 100644 index 00000000000..d6c071cf491 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119208.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01119208 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01p9-9000000000-0b0620e12befc6072c41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.4 + 53.0021 C3HO+ 1 53.0022 -0.95 + 53.0385 C4H5+ 1 53.0386 -0.82 + 55.0178 C3H3O+ 1 55.0178 -0.46 + 62.0151 C5H2+ 1 62.0151 0.17 + 63.0229 C5H3+ 1 63.0229 -0.31 + 65.0386 C5H5+ 1 65.0386 0.11 + 77.0385 C6H5+ 1 77.0386 -0.52 + 79.0542 C6H7+ 1 79.0542 -0.35 + 81.0333 C5H5O+ 1 81.0335 -2.42 + 89.0385 C7H5+ 1 89.0386 -0.39 + 91.0544 C7H7+ 1 91.0542 1.93 + 95.049 C6H7O+ 1 95.0491 -1.59 + 117.0334 C8H5O+ 1 117.0335 -0.47 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.0229 373966.6 74 + 53.0021 36299.2 7 + 53.0385 263870.9 52 + 55.0178 75262.5 14 + 62.0151 82604.8 16 + 63.0229 4319542 857 + 65.0386 403070.3 80 + 77.0385 507219.3 100 + 79.0542 97479.3 19 + 81.0333 27968.5 5 + 89.0385 5032393 999 + 91.0544 47847.5 9 + 95.049 240616.8 47 + 117.0334 59226.8 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119209.txt b/Eawag/MSBNK-Eawag-EQ01119209.txt new file mode 100644 index 00000000000..1b03cc61139 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119209.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01119209 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.615 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-72038e8a8564caebe0ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.46 + 51.0229 C4H3+ 1 51.0229 0.32 + 53.0022 C3HO+ 1 53.0022 -0.44 + 53.0386 C4H5+ 1 53.0386 -0.32 + 55.0178 C3H3O+ 1 55.0178 0.09 + 62.0151 C5H2+ 1 62.0151 -0.26 + 63.0229 C5H3+ 1 63.0229 0.18 + 65.0386 C5H5+ 1 65.0386 0.34 + 68.997 C3HO2+ 1 68.9971 -2.19 + 77.0386 C6H5+ 1 77.0386 0.48 + 89.0386 C7H5+ 1 89.0386 0.13 + 95.049 C6H7O+ 1 95.0491 -1.59 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0152 38024.9 7 + 51.0229 691602.4 137 + 53.0022 62290.7 12 + 53.0386 206694 40 + 55.0178 102498.5 20 + 62.0151 268710.4 53 + 63.0229 5041666 999 + 65.0386 249680.7 49 + 68.997 31788 6 + 77.0386 254311.1 50 + 89.0386 1977557.1 391 + 95.049 139645.5 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119251.txt b/Eawag/MSBNK-Eawag-EQ01119251.txt new file mode 100644 index 00000000000..25fbca0f0ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119251.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01119251 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.625 min +MS$FOCUSED_ION: BASE_PEAK 179.0349 +MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0900000000-e9b7de8e6cc3dce32255 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0451 C8H7O2- 1 135.0452 -0.06 + 179.0349 C9H7O4- 1 179.035 -0.54 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 135.0451 11804426 124 + 179.0349 94510032 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119252.txt b/Eawag/MSBNK-Eawag-EQ01119252.txt new file mode 100644 index 00000000000..f39ff1a4f87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119252.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01119252 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.625 min +MS$FOCUSED_ION: BASE_PEAK 179.0349 +MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002r-0900000000-c34f6b3739301207901c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0452 C8H7O2- 1 135.0452 0.05 + 179.0349 C9H7O4- 1 179.035 -0.46 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 135.0452 55665028 999 + 179.0349 39393180 706 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119253.txt b/Eawag/MSBNK-Eawag-EQ01119253.txt new file mode 100644 index 00000000000..98a00ee87d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119253.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01119253 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.625 min +MS$FOCUSED_ION: BASE_PEAK 179.0349 +MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-6aefa3d9f2c91cf9f528 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0503 C7H7O- 1 107.0502 0.13 + 134.037 C8H6O2- 1 134.0373 -2.59 + 135.0451 C8H7O2- 1 135.0452 -0.17 + 179.0349 C9H7O4- 1 179.035 -0.29 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 107.0503 649144.3 8 + 134.037 943972.1 12 + 135.0451 75580920 999 + 179.0349 6771631.5 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119254.txt b/Eawag/MSBNK-Eawag-EQ01119254.txt new file mode 100644 index 00000000000..714510075de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119254.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01119254 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.625 min +MS$FOCUSED_ION: BASE_PEAK 179.0349 +MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-27f7cec0a08b024a301e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0552 C6H7- 1 79.0553 -1.59 + 91.0554 C7H7- 1 91.0553 1.04 + 107.0502 C7H7O- 1 107.0502 -0.08 + 117.035 C8H5O- 1 117.0346 3.19 + 134.0373 C8H6O2- 1 134.0373 -0.42 + 135.0451 C8H7O2- 1 135.0452 -0.17 + 179.0348 C9H7O4- 1 179.035 -0.88 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 79.0552 401785.2 6 + 91.0554 468394 7 + 107.0502 1500255.5 24 + 117.035 588257.9 9 + 134.0373 5192311 86 + 135.0451 59996064 999 + 179.0348 608244.8 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119255.txt b/Eawag/MSBNK-Eawag-EQ01119255.txt new file mode 100644 index 00000000000..f614f933a63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119255.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01119255 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.625 min +MS$FOCUSED_ION: BASE_PEAK 179.0349 +MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-3351bf14c73080366300 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0552 C6H7- 1 79.0553 -1.98 + 89.0398 C7H5- 1 89.0397 1.74 + 91.0555 C7H7- 1 91.0553 1.54 + 93.0347 C6H5O- 1 93.0346 0.7 + 106.0423 C7H6O- 1 106.0424 -1.08 + 107.0502 C7H7O- 1 107.0502 -0.44 + 109.0291 C6H5O2- 1 109.0295 -3.38 + 117.0345 C8H5O- 1 117.0346 -0.59 + 134.0373 C8H6O2- 1 134.0373 0.15 + 135.0451 C8H7O2- 1 135.0452 -0.17 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 79.0552 508886.8 13 + 89.0398 901833.9 24 + 91.0555 443573.8 11 + 93.0347 183786.7 4 + 106.0423 597798.6 15 + 107.0502 2109220.2 56 + 109.0291 225843.5 6 + 117.0345 1210201.5 32 + 134.0373 11120005 297 + 135.0451 37374300 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119256.txt b/Eawag/MSBNK-Eawag-EQ01119256.txt new file mode 100644 index 00000000000..f15258ea579 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119256.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01119256 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.625 min +MS$FOCUSED_ION: BASE_PEAK 179.0349 +MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0019-0900000000-51212ca5d5b93a185580 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0553 C6H7- 1 79.0553 -0.34 + 89.0397 C7H5- 1 89.0397 0.28 + 91.0553 C7H7- 1 91.0553 -0.81 + 106.0423 C7H6O- 1 106.0424 -1.37 + 107.0501 C7H7O- 1 107.0502 -1.08 + 108.0217 C6H4O2- 1 108.0217 0.49 + 109.0295 C6H5O2- 1 109.0295 0.12 + 117.0347 C8H5O- 1 117.0346 0.65 + 133.0292 C8H5O2- 1 133.0295 -2.16 + 134.0373 C8H6O2- 1 134.0373 -0.08 + 135.0451 C8H7O2- 1 135.0452 -0.28 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 79.0553 601744 31 + 89.0397 1765419.6 91 + 91.0553 481368.7 25 + 106.0423 793670.6 41 + 107.0501 1835381.9 95 + 108.0217 621321.8 32 + 109.0295 400106.3 20 + 117.0347 1310802.2 68 + 133.0292 336388.7 17 + 134.0373 13139250 682 + 135.0451 19231258 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01119257.txt b/Eawag/MSBNK-Eawag-EQ01119257.txt new file mode 100644 index 00000000000..d8e007132e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01119257.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01119257 +RECORD_TITLE: Caffeic Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11192 +CH$NAME: Caffeic Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H8O4 +CH$EXACT_MASS: 180.04225873 +CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O +CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) +CH$LINK: PUBCHEM CID:2518 +CH$LINK: INCHIKEY QAIPRVGONGVQAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.625 min +MS$FOCUSED_ION: BASE_PEAK 179.0349 +MS$FOCUSED_ION: PRECURSOR_M/Z 179.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0019-2900000000-2be12372f1a2d848392f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0033 C4HO- 1 65.0033 0.7 + 89.0396 C7H5- 1 89.0397 -0.49 + 107.0504 C7H7O- 1 107.0502 1.7 + 108.0219 C6H4O2- 1 108.0217 2.04 + 109.0293 C6H5O2- 1 109.0295 -1.56 + 117.0343 C8H5O- 1 117.0346 -2.09 + 133.0294 C8H5O2- 1 133.0295 -0.78 + 134.0372 C8H6O2- 1 134.0373 -1.22 + 135.045 C8H7O2- 1 135.0452 -0.85 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 65.0033 169295.2 35 + 89.0396 2908560 611 + 107.0504 544493.8 114 + 108.0219 454054.2 95 + 109.0293 340747.3 71 + 117.0343 448338.2 94 + 133.0294 189521.2 39 + 134.0372 4748483 999 + 135.045 2638804 555 +// diff --git a/Eawag/MSBNK-Eawag-EQ01120351.txt b/Eawag/MSBNK-Eawag-EQ01120351.txt new file mode 100644 index 00000000000..5e5ec02b16f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01120351.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ01120351 +RECORD_TITLE: Azadirachtin A; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11203 +CH$NAME: Azadirachtin A +CH$NAME: dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H44O16 +CH$EXACT_MASS: 720.26293531 +CH$SMILES: CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C +CH$IUPAC: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3 +CH$LINK: PUBCHEM CID:2263 +CH$LINK: INCHIKEY FTNJWQUOZFUQQJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-755 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.692 min +MS$FOCUSED_ION: BASE_PEAK 765.2619 +MS$FOCUSED_ION: PRECURSOR_M/Z 719.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-2230985000-ba91a1f5ab0f886117ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.0088 C3H3O3- 1 87.0088 0.25 + 97.0297 C5H5O2- 1 97.0295 2.01 + 99.0088 C4H3O3- 1 99.0088 0.1 + 99.0451 C5H7O2- 1 99.0452 -0.29 + 103.0038 C3H3O4- 1 103.0037 0.94 + 111.0451 C6H7O2- 1 111.0452 -0.81 + 113.0243 C5H5O3- 1 113.0244 -1.41 + 115.0037 C4H3O4- 1 115.0037 -0.2 + 121.0294 C7H5O2- 1 121.0295 -1.2 + 123.0451 C7H7O2- 1 123.0452 -0.36 + 137.024 C7H5O3- 1 137.0244 -3.29 + 137.0603 C8H9O2- 1 137.0608 -3.46 + 139.04 C7H7O3- 1 139.0401 -0.68 + 149.061 C9H9O2- 1 149.0608 1.3 + 151.0395 C8H7O3- 1 151.0401 -3.44 + 165.055 C9H9O3- 1 165.0557 -4.23 + 167.0349 C8H7O4- 1 167.035 -0.42 + 167.0711 C9H11O3- 1 167.0714 -1.38 + 177.0557 C10H9O3- 1 177.0557 0.05 + 185.0968 C13H13O- 1 185.0972 -1.85 + 193.0506 C10H9O4- 1 193.0506 -0.31 + 194.0584 C10H10O4- 1 194.0585 -0.53 + 203.0713 C12H11O3- 1 203.0714 -0.12 + 211.0613 C10H11O5- 1 211.0612 0.57 + 229.087 C14H13O3- 1 229.087 0.07 + 243.0656 C14H11O4- 1 243.0663 -3.01 + 247.0974 C14H15O4- 1 247.0976 -0.65 + 261.077 C14H13O5- 1 261.0768 0.67 + 273.0771 C15H13O5- 1 273.0768 0.84 + 275.0918 C15H15O5- 1 275.0925 -2.7 + 279.0864 C14H15O6- 1 279.0874 -3.68 + 299.0926 C17H15O5- 1 299.0925 0.35 + 433.1296 C25H21O7- 1 433.1293 0.82 + 439.1393 C24H23O8- 1 439.1398 -1.22 + 451.1399 C25H23O8- 1 451.1398 0.16 + 455.1334 C24H23O9- 1 455.1348 -3.02 + 467.1329 C25H23O9- 1 467.1348 -3.93 + 469.1506 C25H25O9- 1 469.1504 0.33 + 481.1497 C26H25O9- 1 481.1504 -1.52 + 485.1453 C25H25O10- 1 485.1453 0.04 + 487.161 C25H27O10- 1 487.161 -0.01 + 491.1557 C24H27O11- 1 491.1559 -0.47 + 499.1597 C26H27O10- 1 499.161 -2.46 + 517.1718 C26H29O11- 1 517.1715 0.5 + 535.1821 C26H31O12- 1 535.1821 0.02 + 577.1934 C28H33O13- 1 577.1927 1.29 + 581.2021 C31H33O11- 1 581.2028 -1.3 + 599.2137 C31H35O12- 1 599.2134 0.58 + 615.2084 C31H35O13- 1 615.2083 0.21 + 623.2146 C33H35O12- 1 623.2134 1.94 + 641.2241 C33H37O13- 1 641.224 0.28 + 687.2295 C34H39O15- 1 687.2294 0.13 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 87.0088 54974.9 24 + 97.0297 21074.7 9 + 99.0088 535703.1 239 + 99.0451 1382522.1 616 + 103.0038 109626.6 48 + 111.0451 57799.5 25 + 113.0243 21917.2 9 + 115.0037 20046.6 8 + 121.0294 85225.6 38 + 123.0451 58175.6 25 + 137.024 48196.9 21 + 137.0603 27025 12 + 139.04 68247.5 30 + 149.061 72077.3 32 + 151.0395 53902.8 24 + 165.055 38222.3 17 + 167.0349 47240.2 21 + 167.0711 45630.4 20 + 177.0557 89667.9 40 + 185.0968 43700.7 19 + 193.0506 379070.2 169 + 194.0584 343313.6 153 + 203.0713 31601.3 14 + 211.0613 848272.7 378 + 229.087 649850.9 289 + 243.0656 68546.5 30 + 247.0974 67066 29 + 261.077 123679.4 55 + 273.0771 254310.5 113 + 275.0918 68578.2 30 + 279.0864 116320.5 51 + 299.0926 37791.4 16 + 433.1296 64826.6 28 + 439.1393 27752.9 12 + 451.1399 196719.2 87 + 455.1334 249671 111 + 467.1329 171079.9 76 + 469.1506 768224.4 342 + 481.1497 177522.4 79 + 485.1453 2238917 999 + 487.161 1328408.2 592 + 491.1557 714453.8 318 + 499.1597 308010.7 137 + 517.1718 1862999.2 831 + 535.1821 2161544.8 964 + 577.1934 343717.3 153 + 581.2021 350083.2 156 + 599.2137 1151020.2 513 + 615.2084 447538 199 + 623.2146 202291 90 + 641.2241 1034589.1 461 + 687.2295 1842167.8 821 +// diff --git a/Eawag/MSBNK-Eawag-EQ01120352.txt b/Eawag/MSBNK-Eawag-EQ01120352.txt new file mode 100644 index 00000000000..a8385f69022 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01120352.txt @@ -0,0 +1,247 @@ +ACCESSION: MSBNK-Eawag-EQ01120352 +RECORD_TITLE: Azadirachtin A; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11203 +CH$NAME: Azadirachtin A +CH$NAME: dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H44O16 +CH$EXACT_MASS: 720.26293531 +CH$SMILES: CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C +CH$IUPAC: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3 +CH$LINK: PUBCHEM CID:2263 +CH$LINK: INCHIKEY FTNJWQUOZFUQQJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-755 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.692 min +MS$FOCUSED_ION: BASE_PEAK 765.2619 +MS$FOCUSED_ION: PRECURSOR_M/Z 719.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-6940300000-64dbfde8e11e41be0a9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0138 C4H3O2- 1 83.0139 -0.8 + 85.0295 C4H5O2- 1 85.0295 -0.3 + 87.0086 C3H3O3- 1 87.0088 -1.86 + 93.0347 C6H5O- 1 93.0346 1.03 + 95.0504 C6H7O- 1 95.0502 1.57 + 97.0295 C5H5O2- 1 97.0295 0.28 + 99.0088 C4H3O3- 1 99.0088 0.26 + 99.0451 C5H7O2- 1 99.0452 -0.06 + 101.0243 C4H5O3- 1 101.0244 -1.14 + 103.0036 C3H3O4- 1 103.0037 -0.76 + 107.0503 C7H7O- 1 107.0502 0.2 + 109.0295 C6H5O2- 1 109.0295 -0.09 + 111.0088 C5H3O3- 1 111.0088 0.72 + 111.0452 C6H7O2- 1 111.0452 0.22 + 113.0242 C5H5O3- 1 113.0244 -1.55 + 115.0042 C4H3O4- 1 115.0037 4.64 + 121.0294 C7H5O2- 1 121.0295 -0.51 + 121.0658 C8H9O- 1 121.0659 -0.77 + 122.0371 C7H6O2- 1 122.0373 -1.93 + 123.0452 C7H7O2- 1 123.0452 0.38 + 123.0812 C8H11O- 1 123.0815 -2.85 + 125.0245 C6H5O3- 1 125.0244 0.71 + 125.0604 C7H9O2- 1 125.0608 -2.84 + 127.04 C6H7O3- 1 127.0401 -0.3 + 129.0706 C10H9- 1 129.071 -3.13 + 133.0656 C9H9O- 1 133.0659 -2.11 + 135.045 C8H7O2- 1 135.0452 -0.85 + 137.0248 C7H5O3- 1 137.0244 2.5 + 137.0607 C8H9O2- 1 137.0608 -0.9 + 139.0403 C7H7O3- 1 139.0401 1.74 + 145.0656 C10H9O- 1 145.0659 -2.22 + 147.0451 C9H7O2- 1 147.0452 -0.41 + 147.0814 C10H11O- 1 147.0815 -0.99 + 149.0607 C9H9O2- 1 149.0608 -0.75 + 150.0316 C8H6O3- 1 150.0322 -4.01 + 151.0399 C8H7O3- 1 151.0401 -1.22 + 153.0554 C8H9O3- 1 153.0557 -2.34 + 157.0657 C11H9O- 1 157.0659 -1.11 + 159.0447 C10H7O2- 1 159.0452 -3 + 159.0811 C11H11O- 1 159.0815 -2.96 + 161.0605 C10H9O2- 1 161.0608 -1.77 + 163.0397 C9H7O3- 1 163.0401 -2.1 + 163.0757 C10H11O2- 1 163.0765 -4.68 + 165.0557 C9H9O3- 1 165.0557 -0.07 + 167.035 C8H7O4- 1 167.035 0.22 + 167.0713 C9H11O3- 1 167.0714 -0.2 + 170.0731 C12H10O- 1 170.0737 -3.55 + 171.0811 C12H11O- 1 171.0815 -2.43 + 173.0606 C11H9O2- 1 173.0608 -0.97 + 175.0409 C10H7O3- 1 175.0401 4.8 + 175.0766 C11H11O2- 1 175.0765 0.74 + 176.0476 C10H8O3- 1 176.0479 -1.53 + 177.0557 C10H9O3- 1 177.0557 0.14 + 185.0971 C13H13O- 1 185.0972 -0.53 + 187.0768 C12H11O2- 1 187.0765 1.76 + 189.0551 C11H9O3- 1 189.0557 -3.1 + 189.0914 C12H13O2- 1 189.0921 -3.87 + 191.0716 C11H11O3- 1 191.0714 0.96 + 193.0506 C10H9O4- 1 193.0506 -0.08 + 194.0585 C10H10O4- 1 194.0585 0.26 + 199.0766 C13H11O2- 1 199.0765 0.7 + 201.0567 C12H9O3- 1 201.0557 4.94 + 201.0924 C13H13O2- 1 201.0921 1.63 + 203.0714 C12H11O3- 1 203.0714 0.33 + 203.1076 C13H15O2- 1 203.1078 -0.69 + 205.05 C11H9O4- 1 205.0506 -3.18 + 211.0608 C10H11O5- 1 211.0612 -2.11 + 213.092 C14H13O2- 1 213.0921 -0.62 + 214.0631 C13H10O3- 1 214.0635 -2.07 + 215.0709 C13H11O3- 1 215.0714 -1.97 + 217.0499 C12H9O4- 1 217.0506 -3.37 + 217.0873 C13H13O3- 1 217.087 1.16 + 219.066 C12H11O4- 1 219.0663 -1.37 + 227.0705 C14H11O3- 1 227.0714 -3.98 + 229.0871 C14H13O3- 1 229.087 0.53 + 231.0655 C13H11O4- 1 231.0663 -3.44 + 235.0604 C12H11O5- 1 235.0612 -3.25 + 245.082 C14H13O4- 1 245.0819 0.27 + 247.0968 C14H15O4- 1 247.0976 -3.18 + 253.0858 C16H13O3- 1 253.087 -4.68 + 257.0818 C15H13O4- 1 257.0819 -0.57 + 261.0764 C14H13O5- 1 261.0768 -1.56 + 271.0966 C16H15O4- 1 271.0976 -3.6 + 273.0773 C15H13O5- 1 273.0768 1.51 + 275.092 C15H15O5- 1 275.0925 -1.81 + 279.0871 C14H15O6- 1 279.0874 -0.94 + 299.0928 C17H15O5- 1 299.0925 1.07 + 433.1278 C25H21O7- 1 433.1293 -3.33 + 451.1409 C25H23O8- 1 451.1398 2.32 + 455.1332 C24H23O9- 1 455.1348 -3.35 + 467.1328 C25H23O9- 1 467.1348 -4.12 + 469.1499 C25H25O9- 1 469.1504 -1.17 + 485.1445 C25H25O10- 1 485.1453 -1.78 + 487.1612 C25H27O10- 1 487.161 0.43 + 491.1559 C24H27O11- 1 491.1559 0.09 + 499.1609 C26H27O10- 1 499.161 -0.14 + 517.1705 C26H29O11- 1 517.1715 -1.98 + 535.182 C26H31O12- 1 535.1821 -0.21 + 581.2004 C31H33O11- 1 581.2028 -4.14 + 599.2139 C31H35O12- 1 599.2134 0.88 + 623.2147 C33H35O12- 1 623.2134 2.04 + 641.2211 C33H37O13- 1 641.224 -4.48 + 687.229 C34H39O15- 1 687.2294 -0.58 +PK$NUM_PEAK: 103 +PK$PEAK: m/z int. rel.int. + 83.0138 44488.8 17 + 85.0295 162263.2 62 + 87.0086 144332.2 55 + 93.0347 74089.5 28 + 95.0504 109414.2 42 + 97.0295 109248.9 41 + 99.0088 1111132.4 427 + 99.0451 2599043.2 999 + 101.0243 48935 18 + 103.0036 67296.1 25 + 107.0503 58848.1 22 + 109.0295 132435.9 50 + 111.0088 30793.5 11 + 111.0452 313388.8 120 + 113.0242 109300.4 42 + 115.0042 38163.7 14 + 121.0294 282297.5 108 + 121.0658 115870.8 44 + 122.0371 19273 7 + 123.0452 318254.8 122 + 123.0812 30673.2 11 + 125.0245 142832.8 54 + 125.0604 28706.6 11 + 127.04 119829.5 46 + 129.0706 53776.5 20 + 133.0656 68433.2 26 + 135.045 47533.3 18 + 137.0248 80784.1 31 + 137.0607 99669.6 38 + 139.0403 161781.3 62 + 145.0656 32794 12 + 147.0451 67248 25 + 147.0814 22938 8 + 149.0607 293296.3 112 + 150.0316 56290.8 21 + 151.0399 205233.4 78 + 153.0554 35601.1 13 + 157.0657 26473.1 10 + 159.0447 36491.4 14 + 159.0811 33561.3 12 + 161.0605 96125.8 36 + 163.0397 46203.5 17 + 163.0757 43423.8 16 + 165.0557 242833.2 93 + 167.035 150782.2 57 + 167.0713 44858.9 17 + 170.0731 63274.7 24 + 171.0811 30215.2 11 + 173.0606 111261.8 42 + 175.0409 92326.9 35 + 175.0766 72102.8 27 + 176.0476 136895.5 52 + 177.0557 229269.3 88 + 185.0971 419020.6 161 + 187.0768 57591.9 22 + 189.0551 71156.6 27 + 189.0914 37145.2 14 + 191.0716 104001.5 39 + 193.0506 540115.6 207 + 194.0585 448039.2 172 + 199.0766 113098.2 43 + 201.0567 25401.1 9 + 201.0924 93716 36 + 203.0714 96900.3 37 + 203.1076 75851.7 29 + 205.05 49646.7 19 + 211.0608 556016.6 213 + 213.092 61289.3 23 + 214.0631 36870.1 14 + 215.0709 55858.4 21 + 217.0499 68871.2 26 + 217.0873 171859.6 66 + 219.066 53555.6 20 + 227.0705 65198.3 25 + 229.0871 496818 190 + 231.0655 42473.9 16 + 235.0604 52674.8 20 + 245.082 72228.7 27 + 247.0968 72240.4 27 + 253.0858 39227.6 15 + 257.0818 185425.8 71 + 261.0764 160039.6 61 + 271.0966 37780.3 14 + 273.0773 272684.4 104 + 275.092 244370.1 93 + 279.0871 219612.2 84 + 299.0928 48913.9 18 + 433.1278 97360.6 37 + 451.1409 99818.8 38 + 455.1332 217838.5 83 + 467.1328 51135.1 19 + 469.1499 276714.2 106 + 485.1445 151295.8 58 + 487.1612 325146.3 124 + 491.1559 855605.1 328 + 499.1609 114501.6 44 + 517.1705 149016.7 57 + 535.182 458276.3 176 + 581.2004 48254.7 18 + 599.2139 35393.7 13 + 623.2147 105487.7 40 + 641.2211 69932.8 26 + 687.229 226346.3 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ01120353.txt b/Eawag/MSBNK-Eawag-EQ01120353.txt new file mode 100644 index 00000000000..cf9e25e9ab9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01120353.txt @@ -0,0 +1,243 @@ +ACCESSION: MSBNK-Eawag-EQ01120353 +RECORD_TITLE: Azadirachtin A; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11203 +CH$NAME: Azadirachtin A +CH$NAME: dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H44O16 +CH$EXACT_MASS: 720.26293531 +CH$SMILES: CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C +CH$IUPAC: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3 +CH$LINK: PUBCHEM CID:2263 +CH$LINK: INCHIKEY FTNJWQUOZFUQQJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-755 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.692 min +MS$FOCUSED_ION: BASE_PEAK 765.2619 +MS$FOCUSED_ION: PRECURSOR_M/Z 719.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-6920000000-0a10de932fd982bc65dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0554 C6H7- 1 79.0553 1.4 + 81.0346 C5H5O- 1 81.0346 -0.12 + 83.0136 C4H3O2- 1 83.0139 -2.82 + 83.0504 C5H7O- 1 83.0502 2.49 + 85.0295 C4H5O2- 1 85.0295 -0.03 + 87.0089 C3H3O3- 1 87.0088 1.21 + 93.0346 C6H5O- 1 93.0346 -0.36 + 95.014 C5H3O2- 1 95.0139 1.34 + 95.0503 C6H7O- 1 95.0502 0.29 + 97.0295 C5H5O2- 1 97.0295 0.28 + 97.0659 C6H9O- 1 97.0659 0.43 + 99.0088 C4H3O3- 1 99.0088 0.18 + 99.0452 C5H7O2- 1 99.0452 0.02 + 100.0168 C4H4O3- 1 100.0166 1.92 + 101.0244 C4H5O3- 1 101.0244 -0.46 + 105.0344 C7H5O- 1 105.0346 -1.45 + 105.0708 C8H9- 1 105.071 -1.39 + 106.0424 C7H6O- 1 106.0424 -0.15 + 107.0503 C7H7O- 1 107.0502 0.13 + 108.0217 C6H4O2- 1 108.0217 0.63 + 109.0293 C6H5O2- 1 109.0295 -1.42 + 111.0087 C5H3O3- 1 111.0088 -0.8 + 111.0452 C6H7O2- 1 111.0452 0.43 + 113.0246 C5H5O3- 1 113.0244 1.69 + 119.0502 C8H7O- 1 119.0502 0.05 + 121.0295 C7H5O2- 1 121.0295 0.25 + 121.0659 C8H9O- 1 121.0659 -0.14 + 123.0451 C7H7O2- 1 123.0452 -0.67 + 125.0245 C6H5O3- 1 125.0244 0.59 + 125.0604 C7H9O2- 1 125.0608 -3.51 + 127.0401 C6H7O3- 1 127.0401 0.25 + 129.071 C10H9- 1 129.071 0.06 + 131.0502 C9H7O- 1 131.0502 -0.55 + 133.0658 C9H9O- 1 133.0659 -0.96 + 135.045 C8H7O2- 1 135.0452 -1.41 + 135.0814 C9H11O- 1 135.0815 -0.69 + 137.0242 C7H5O3- 1 137.0244 -1.73 + 137.0607 C8H9O2- 1 137.0608 -0.9 + 139.0399 C7H7O3- 1 139.0401 -0.9 + 145.0654 C10H9O- 1 145.0659 -3.16 + 147.0451 C9H7O2- 1 147.0452 -0.62 + 147.0813 C10H11O- 1 147.0815 -1.3 + 149.0243 C8H5O3- 1 149.0244 -1.1 + 149.0609 C9H9O2- 1 149.0608 0.68 + 150.0319 C8H6O3- 1 150.0322 -2.28 + 151.0401 C8H7O3- 1 151.0401 0.29 + 153.0552 C8H9O3- 1 153.0557 -3.24 + 155.0861 C12H11- 1 155.0866 -3.31 + 157.066 C11H9O- 1 157.0659 0.83 + 157.1017 C12H13- 1 157.1023 -3.4 + 159.0449 C10H7O2- 1 159.0452 -1.85 + 159.0813 C11H11O- 1 159.0815 -1.61 + 161.0608 C10H9O2- 1 161.0608 -0.16 + 161.0971 C11H13O- 1 161.0972 -0.59 + 163.0393 C9H7O3- 1 163.0401 -4.44 + 163.0767 C10H11O2- 1 163.0765 1.68 + 165.0556 C9H9O3- 1 165.0557 -0.44 + 167.0347 C8H7O4- 1 167.035 -1.61 + 167.0863 C13H11- 1 167.0866 -1.82 + 169.066 C12H9O- 1 169.0659 0.65 + 170.0738 C12H10O- 1 170.0737 0.76 + 171.0814 C12H11O- 1 171.0815 -0.91 + 173.0607 C11H9O2- 1 173.0608 -0.44 + 175.04 C10H7O3- 1 175.0401 -0.26 + 176.048 C10H8O3- 1 176.0479 0.64 + 177.0557 C10H9O3- 1 177.0557 -0.03 + 183.0813 C13H11O- 1 183.0815 -1.09 + 185.0972 C13H13O- 1 185.0972 -0.2 + 187.0401 C11H7O3- 1 187.0401 0.01 + 187.0763 C12H11O2- 1 187.0765 -0.6 + 189.0556 C11H9O3- 1 189.0557 -0.84 + 189.0916 C12H13O2- 1 189.0921 -2.9 + 191.0714 C11H11O3- 1 191.0714 0.32 + 193.0503 C10H9O4- 1 193.0506 -1.58 + 197.0605 C13H9O2- 1 197.0608 -1.42 + 197.0972 C14H13O- 1 197.0972 0.09 + 198.0687 C13H10O2- 1 198.0686 0.38 + 199.0763 C13H11O2- 1 199.0765 -0.99 + 201.055 C12H9O3- 1 201.0557 -3.79 + 201.0923 C13H13O2- 1 201.0921 1.17 + 203.0712 C12H11O3- 1 203.0714 -0.8 + 203.1071 C13H15O2- 1 203.1078 -3.39 + 205.0504 C11H9O4- 1 205.0506 -0.94 + 213.0921 C14H13O2- 1 213.0921 0.02 + 214.0639 C13H10O3- 1 214.0635 1.71 + 215.0717 C13H11O3- 1 215.0714 1.57 + 217.0502 C12H9O4- 1 217.0506 -1.97 + 217.0868 C13H13O3- 1 217.087 -0.81 + 219.0657 C12H11O4- 1 219.0663 -2.76 + 225.0558 C14H9O3- 1 225.0557 0.24 + 227.071 C14H11O3- 1 227.0714 -1.76 + 229.0868 C14H13O3- 1 229.087 -1.07 + 243.0664 C14H11O4- 1 243.0663 0.32 + 245.0809 C14H13O4- 1 245.0819 -4.34 + 253.0861 C16H13O3- 1 253.087 -3.53 + 255.0654 C15H11O4- 1 255.0663 -3.46 + 257.082 C15H13O4- 1 257.0819 0.14 + 261.0774 C14H13O5- 1 261.0768 2.19 + 273.076 C15H13O5- 1 273.0768 -3.18 + 275.093 C15H15O5- 1 275.0925 1.85 + 535.181 C26H31O12- 1 535.1821 -2.03 +PK$NUM_PEAK: 101 +PK$PEAK: m/z int. rel.int. + 79.0554 26807.3 11 + 81.0346 42116.1 18 + 83.0136 63857.4 28 + 83.0504 79478.8 35 + 85.0295 265610.7 117 + 87.0089 110789.9 49 + 93.0346 146216.4 64 + 95.014 19434.4 8 + 95.0503 202621.5 89 + 97.0295 181085.7 80 + 97.0659 35751.7 15 + 99.0088 1053770.2 467 + 99.0452 2254180.5 999 + 100.0168 39904.3 17 + 101.0244 50121.8 22 + 105.0344 18785.6 8 + 105.0708 19109.4 8 + 106.0424 24794.7 10 + 107.0503 108470 48 + 108.0217 22445 9 + 109.0293 171072.4 75 + 111.0087 35497.1 15 + 111.0452 348030.1 154 + 113.0246 136285 60 + 119.0502 54833.9 24 + 121.0295 307269.9 136 + 121.0659 191153 84 + 123.0451 357565.2 158 + 125.0245 119518.6 52 + 125.0604 39782 17 + 127.0401 120157.7 53 + 129.071 122756.5 54 + 131.0502 38050 16 + 133.0658 128246.5 56 + 135.045 113946.9 50 + 135.0814 40793 18 + 137.0242 52588.5 23 + 137.0607 109532.7 48 + 139.0399 107381.9 47 + 145.0654 76766.4 34 + 147.0451 122763.2 54 + 147.0813 44182.9 19 + 149.0243 63274.3 28 + 149.0609 297085.4 131 + 150.0319 90177.1 39 + 151.0401 207460.9 91 + 153.0552 26597.8 11 + 155.0861 62302.5 27 + 157.066 64293.7 28 + 157.1017 22771 10 + 159.0449 75630 33 + 159.0813 68652.3 30 + 161.0608 126028.7 55 + 161.0971 37617.5 16 + 163.0393 32047.4 14 + 163.0767 75075.1 33 + 165.0556 219323.8 97 + 167.0347 81820.2 36 + 167.0863 21363.4 9 + 169.066 21658.7 9 + 170.0738 117636.7 52 + 171.0814 102909.5 45 + 173.0607 167604.5 74 + 175.04 112544.3 49 + 176.048 109442.1 48 + 177.0557 142376.3 63 + 183.0813 78077.9 34 + 185.0972 230397.3 102 + 187.0401 22644.9 10 + 187.0763 91321.4 40 + 189.0556 67201.2 29 + 189.0916 60052.1 26 + 191.0714 98674.6 43 + 193.0503 244225.3 108 + 197.0605 34221.8 15 + 197.0972 20955.6 9 + 198.0687 27443.6 12 + 199.0763 254964.3 112 + 201.055 55872.8 24 + 201.0923 122327.5 54 + 203.0712 99844.3 44 + 203.1071 36669.8 16 + 205.0504 20051.4 8 + 213.0921 101416 44 + 214.0639 87149 38 + 215.0717 78165.8 34 + 217.0502 36678.6 16 + 217.0868 115013.8 50 + 219.0657 24330.6 10 + 225.0558 20499 9 + 227.071 81613.8 36 + 229.0868 198890.5 88 + 243.0664 163807.1 72 + 245.0809 26734.3 11 + 253.0861 35945.4 15 + 255.0654 38293.1 16 + 257.082 158454.7 70 + 261.0774 19284.6 8 + 273.076 51813.4 22 + 275.093 56228.9 24 + 535.181 26899.2 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01120354.txt b/Eawag/MSBNK-Eawag-EQ01120354.txt new file mode 100644 index 00000000000..55d6414993a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01120354.txt @@ -0,0 +1,239 @@ +ACCESSION: MSBNK-Eawag-EQ01120354 +RECORD_TITLE: Azadirachtin A; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11203 +CH$NAME: Azadirachtin A +CH$NAME: dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H44O16 +CH$EXACT_MASS: 720.26293531 +CH$SMILES: CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C +CH$IUPAC: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3 +CH$LINK: PUBCHEM CID:2263 +CH$LINK: INCHIKEY FTNJWQUOZFUQQJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-755 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.692 min +MS$FOCUSED_ION: BASE_PEAK 765.2619 +MS$FOCUSED_ION: PRECURSOR_M/Z 719.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-6900000000-d78edb7f9fd5e94acfbf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0554 C6H7- 1 79.0553 1.11 + 81.0345 C5H5O- 1 81.0346 -1.44 + 83.014 C4H3O2- 1 83.0139 1.5 + 83.0501 C5H7O- 1 83.0502 -1.18 + 85.0295 C4H5O2- 1 85.0295 -0.39 + 87.0091 C3H3O3- 1 87.0088 4.02 + 93.0346 C6H5O- 1 93.0346 -0.04 + 95.0141 C5H3O2- 1 95.0139 2.63 + 95.0501 C6H7O- 1 95.0502 -1.4 + 97.0296 C5H5O2- 1 97.0295 1.22 + 97.066 C6H9O- 1 97.0659 1.37 + 99.0087 C4H3O3- 1 99.0088 -0.43 + 99.0451 C5H7O2- 1 99.0452 -0.45 + 100.0168 C4H4O3- 1 100.0166 1.84 + 101.0245 C4H5O3- 1 101.0244 1.13 + 105.035 C7H5O- 1 105.0346 3.49 + 105.0715 C8H9- 1 105.071 4.57 + 106.0427 C7H6O- 1 106.0424 2.37 + 107.05 C7H7O- 1 107.0502 -2.36 + 108.022 C6H4O2- 1 108.0217 2.67 + 109.0294 C6H5O2- 1 109.0295 -0.72 + 109.0662 C7H9O- 1 109.0659 2.83 + 111.009 C5H3O3- 1 111.0088 2.09 + 111.0451 C6H7O2- 1 111.0452 -0.53 + 113.0246 C5H5O3- 1 113.0244 1.96 + 117.0713 C9H9- 1 117.071 2.92 + 119.0499 C8H7O- 1 119.0502 -2.44 + 119.0868 C9H11- 1 119.0866 1.78 + 121.0295 C7H5O2- 1 121.0295 0.06 + 121.0657 C8H9O- 1 121.0659 -1.4 + 122.0375 C7H6O2- 1 122.0373 1.13 + 123.045 C7H7O2- 1 123.0452 -1.42 + 125.0247 C6H5O3- 1 125.0244 1.93 + 125.061 C7H9O2- 1 125.0608 1.43 + 127.0403 C6H7O3- 1 127.0401 2.11 + 129.0709 C10H9- 1 129.071 -0.41 + 130.0426 C9H6O- 1 130.0424 1.54 + 131.0503 C9H7O- 1 131.0502 0.85 + 133.0298 C8H5O2- 1 133.0295 1.86 + 133.0657 C9H9O- 1 133.0659 -1.65 + 134.0374 C8H6O2- 1 134.0373 0.6 + 135.0453 C8H7O2- 1 135.0452 1.18 + 135.0815 C9H11O- 1 135.0815 -0.35 + 137.0248 C7H5O3- 1 137.0244 2.72 + 137.0608 C8H9O2- 1 137.0608 0.1 + 139.0399 C7H7O3- 1 139.0401 -1.12 + 143.0869 C11H11- 1 143.0866 2.23 + 145.0656 C10H9O- 1 145.0659 -2.01 + 147.045 C9H7O2- 1 147.0452 -0.93 + 147.0817 C10H11O- 1 147.0815 0.88 + 149.0242 C8H5O3- 1 149.0244 -1.51 + 149.0605 C9H9O2- 1 149.0608 -1.98 + 150.0318 C8H6O3- 1 150.0322 -2.69 + 151.0397 C8H7O3- 1 151.0401 -2.33 + 155.0869 C12H11- 1 155.0866 2.1 + 157.0655 C11H9O- 1 157.0659 -2.38 + 157.1022 C12H13- 1 157.1023 -0.39 + 159.0451 C10H7O2- 1 159.0452 -0.31 + 159.0819 C11H11O- 1 159.0815 2.32 + 160.0522 C10H8O2- 1 160.053 -4.67 + 161.0606 C10H9O2- 1 161.0608 -1.39 + 163.0402 C9H7O3- 1 163.0401 0.7 + 163.0767 C10H11O2- 1 163.0765 1.78 + 165.0556 C9H9O3- 1 165.0557 -0.54 + 167.0347 C8H7O4- 1 167.035 -1.61 + 167.0872 C13H11- 1 167.0866 3.75 + 170.0734 C12H10O- 1 170.0737 -1.66 + 171.0813 C12H11O- 1 171.0815 -1.36 + 172.0528 C11H8O2- 1 172.053 -0.83 + 173.0608 C11H9O2- 1 173.0608 0 + 173.0974 C12H13O- 1 173.0972 1.01 + 175.0404 C10H7O3- 1 175.0401 1.66 + 175.0771 C11H11O2- 1 175.0765 3.53 + 176.0484 C10H8O3- 1 176.0479 2.81 + 177.056 C10H9O3- 1 177.0557 1.69 + 181.0667 C13H9O- 1 181.0659 4.33 + 184.0534 C12H8O2- 1 184.053 2.22 + 185.061 C12H9O2- 1 185.0608 1.16 + 186.0687 C12H10O2- 1 186.0686 0.36 + 187.0762 C12H11O2- 1 187.0765 -1.17 + 189.0923 C12H13O2- 1 189.0921 1.05 + 191.072 C11H11O3- 1 191.0714 3.28 + 193.0504 C10H9O4- 1 193.0506 -1.11 + 197.061 C13H9O2- 1 197.0608 1.06 + 198.0687 C13H10O2- 1 198.0686 0.23 + 199.0761 C13H11O2- 1 199.0765 -1.52 + 201.0552 C12H9O3- 1 201.0557 -2.35 + 201.0923 C13H13O2- 1 201.0921 1.02 + 203.0715 C12H11O3- 1 203.0714 0.78 + 211.0772 C14H11O2- 1 211.0765 3.54 + 213.0559 C13H9O3- 1 213.0557 0.63 + 213.092 C14H13O2- 1 213.0921 -0.41 + 214.0646 C13H10O3- 1 214.0635 4.99 + 215.0711 C13H11O3- 1 215.0714 -1.27 + 217.0874 C13H13O3- 1 217.087 1.93 + 227.072 C14H11O3- 1 227.0714 2.6 + 229.0869 C14H13O3- 1 229.087 -0.73 + 243.0675 C14H11O4- 1 243.0663 4.9 + 257.0824 C15H13O4- 1 257.0819 1.92 +PK$NUM_PEAK: 99 +PK$PEAK: m/z int. rel.int. + 79.0554 30664.9 19 + 81.0345 79558.3 51 + 83.014 43098.1 28 + 83.0501 102315 66 + 85.0295 233260.4 151 + 87.0091 67759.1 44 + 93.0346 234527 152 + 95.0141 48322.8 31 + 95.0501 274159.7 178 + 97.0296 137081.8 89 + 97.066 19218.4 12 + 99.0087 720562.2 469 + 99.0451 1533696.2 999 + 100.0168 36425.7 23 + 101.0245 35786 23 + 105.035 30516.8 19 + 105.0715 22957.7 14 + 106.0427 35233.5 22 + 107.05 114852.8 74 + 108.022 60496.1 39 + 109.0294 119329.7 77 + 109.0662 28142.5 18 + 111.009 44125.3 28 + 111.0451 229669.5 149 + 113.0246 45158.4 29 + 117.0713 18189.9 11 + 119.0499 96282.8 62 + 119.0868 28688.6 18 + 121.0295 335676.1 218 + 121.0657 187696.4 122 + 122.0375 55275.7 36 + 123.045 272234.6 177 + 125.0247 57187.7 37 + 125.061 34363.4 22 + 127.0403 53880.6 35 + 129.0709 130835 85 + 130.0426 21668.8 14 + 131.0503 64418 41 + 133.0298 20457.8 13 + 133.0657 107713.1 70 + 134.0374 28493.3 18 + 135.0453 110564.4 72 + 135.0815 35600.9 23 + 137.0248 30120.3 19 + 137.0608 89174.2 58 + 139.0399 45201 29 + 143.0869 25707.3 16 + 145.0656 112325.9 73 + 147.045 136376.1 88 + 147.0817 51392.1 33 + 149.0242 38107.3 24 + 149.0605 152843.8 99 + 150.0318 69731.6 45 + 151.0397 98431.4 64 + 155.0869 45416.6 29 + 157.0655 98974.2 64 + 157.1022 15385.3 10 + 159.0451 73541.4 47 + 159.0819 51744.4 33 + 160.0522 33202.6 21 + 161.0606 103752.8 67 + 163.0402 31023.9 20 + 163.0767 43094 28 + 165.0556 119964.6 78 + 167.0347 20257.4 13 + 167.0872 20285 13 + 170.0734 81429.5 53 + 171.0813 104982.7 68 + 172.0528 26133.9 17 + 173.0608 158464.1 103 + 173.0974 38217.4 24 + 175.0404 53608.4 34 + 175.0771 44643 29 + 176.0484 46936.8 30 + 177.056 41159.5 26 + 181.0667 39734.2 25 + 184.0534 29206.5 19 + 185.061 107695.7 70 + 186.0687 39881.1 25 + 187.0762 79137.6 51 + 189.0923 28503 18 + 191.072 24373 15 + 193.0504 33982.6 22 + 197.061 64011.9 41 + 198.0687 34647.5 22 + 199.0761 180327.4 117 + 201.0552 53539.3 34 + 201.0923 62605.4 40 + 203.0715 33491.8 21 + 211.0772 69546.3 45 + 213.0559 25788.2 16 + 213.092 30424.7 19 + 214.0646 35630.1 23 + 215.0711 56904.4 37 + 217.0874 24230.1 15 + 227.072 36906.9 24 + 229.0869 58901.9 38 + 243.0675 48385 31 + 257.0824 42391.5 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01120355.txt b/Eawag/MSBNK-Eawag-EQ01120355.txt new file mode 100644 index 00000000000..68794f612c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01120355.txt @@ -0,0 +1,181 @@ +ACCESSION: MSBNK-Eawag-EQ01120355 +RECORD_TITLE: Azadirachtin A; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11203 +CH$NAME: Azadirachtin A +CH$NAME: dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H44O16 +CH$EXACT_MASS: 720.26293531 +CH$SMILES: CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C +CH$IUPAC: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3 +CH$LINK: PUBCHEM CID:2263 +CH$LINK: INCHIKEY FTNJWQUOZFUQQJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-755 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.692 min +MS$FOCUSED_ION: BASE_PEAK 765.2619 +MS$FOCUSED_ION: PRECURSOR_M/Z 719.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-6900000000-2acc477592f5e48ea966 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0554 C6H7- 1 79.0553 1.01 + 81.0347 C5H5O- 1 81.0346 1.2 + 83.0142 C4H3O2- 1 83.0139 3.98 + 83.0504 C5H7O- 1 83.0502 1.48 + 85.0296 C4H5O2- 1 85.0295 0.96 + 93.0346 C6H5O- 1 93.0346 -0.28 + 95.0141 C5H3O2- 1 95.0139 2.47 + 95.0503 C6H7O- 1 95.0502 0.61 + 97.0296 C5H5O2- 1 97.0295 0.59 + 99.0088 C4H3O3- 1 99.0088 -0.05 + 99.0451 C5H7O2- 1 99.0452 -0.14 + 105.0348 C7H5O- 1 105.0346 2.18 + 105.0713 C8H9- 1 105.071 2.68 + 107.0501 C7H7O- 1 107.0502 -1.08 + 108.0216 C6H4O2- 1 108.0217 -0.64 + 109.0296 C6H5O2- 1 109.0295 0.54 + 111.0089 C5H3O3- 1 111.0088 1.54 + 111.0453 C6H7O2- 1 111.0452 1.6 + 115.0556 C9H7- 1 115.0553 2.53 + 119.0502 C8H7O- 1 119.0502 -0.52 + 121.0295 C7H5O2- 1 121.0295 -0.38 + 121.0657 C8H9O- 1 121.0659 -1.71 + 122.0379 C7H6O2- 1 122.0373 4.88 + 123.0451 C7H7O2- 1 123.0452 -0.05 + 125.0244 C6H5O3- 1 125.0244 -0.33 + 127.0402 C6H7O3- 1 127.0401 0.85 + 129.0712 C10H9- 1 129.071 1.71 + 130.0428 C9H6O- 1 130.0424 2.71 + 131.0506 C9H7O- 1 131.0502 2.59 + 133.0298 C8H5O2- 1 133.0295 2.09 + 133.0663 C9H9O- 1 133.0659 3.28 + 134.0379 C8H6O2- 1 134.0373 4.02 + 135.0454 C8H7O2- 1 135.0452 1.64 + 137.0613 C8H9O2- 1 137.0608 3.77 + 143.0507 C10H7O- 1 143.0502 3.35 + 143.0862 C11H11- 1 143.0866 -3 + 144.0585 C10H8O- 1 144.0581 3.14 + 145.0299 C9H5O2- 1 145.0295 2.47 + 145.0654 C10H9O- 1 145.0659 -3.16 + 147.0451 C9H7O2- 1 147.0452 -0.41 + 147.0819 C10H11O- 1 147.0815 2.33 + 149.0248 C8H5O3- 1 149.0244 2.58 + 149.0612 C9H9O2- 1 149.0608 2.83 + 151.0404 C8H7O3- 1 151.0401 2.42 + 155.0869 C12H11- 1 155.0866 1.61 + 156.0578 C11H8O- 1 156.0581 -1.74 + 157.0659 C11H9O- 1 157.0659 0.15 + 158.0381 C10H6O2- 1 158.0373 4.87 + 159.0456 C10H7O2- 1 159.0452 2.85 + 159.0813 C11H11O- 1 159.0815 -1.42 + 160.0526 C10H8O2- 1 160.053 -2.19 + 161.0616 C10H9O2- 1 161.0608 4.77 + 165.0561 C9H9O3- 1 165.0557 2.05 + 169.0665 C12H9O- 1 169.0659 3.8 + 170.0742 C12H10O- 1 170.0737 2.91 + 171.081 C12H11O- 1 171.0815 -2.87 + 172.0535 C11H8O2- 1 172.053 2.99 + 173.061 C11H9O2- 1 173.0608 1.23 + 181.0665 C13H9O- 1 181.0659 3.15 + 183.0811 C13H11O- 1 183.0815 -2.17 + 184.0527 C12H8O2- 1 184.053 -1.67 + 185.0608 C12H9O2- 1 185.0608 0.09 + 186.0694 C12H10O2- 1 186.0686 3.96 + 187.041 C11H7O3- 1 187.0401 4.83 + 189.0561 C11H9O3- 1 189.0557 2.07 + 196.0525 C13H8O2- 1 196.053 -2.69 + 197.0612 C13H9O2- 1 197.0608 2.07 + 198.0682 C13H10O2- 1 198.0686 -2.24 + 211.0767 C14H11O2- 1 211.0765 1.08 + 213.0549 C13H9O3- 1 213.0557 -3.81 +PK$NUM_PEAK: 70 +PK$PEAK: m/z int. rel.int. + 79.0554 48747.8 53 + 81.0347 104011.2 113 + 83.0142 43960.2 48 + 83.0504 119328.2 130 + 85.0296 177287.2 193 + 93.0346 229711.6 251 + 95.0141 50419.1 55 + 95.0503 234385.5 256 + 97.0296 96531.2 105 + 99.0088 432471.7 473 + 99.0451 913120.1 999 + 105.0348 40925.1 44 + 105.0713 31197.9 34 + 107.0501 150559 164 + 108.0216 68152.9 74 + 109.0296 111687.8 122 + 111.0089 33095.6 36 + 111.0453 114300.8 125 + 115.0556 27935.7 30 + 119.0502 91306.9 99 + 121.0295 282105.5 308 + 121.0657 101758.2 111 + 122.0379 38910.2 42 + 123.0451 203300.9 222 + 125.0244 25840.7 28 + 127.0402 18047.3 19 + 129.0712 123780 135 + 130.0428 50550.2 55 + 131.0506 61440.1 67 + 133.0298 17396.8 19 + 133.0663 58300.2 63 + 134.0379 28906.3 31 + 135.0454 58894.8 64 + 137.0613 41565.2 45 + 143.0507 55603.8 60 + 143.0862 14182.4 15 + 144.0585 36996.4 40 + 145.0299 19357.8 21 + 145.0654 103027 112 + 147.0451 98068.7 107 + 147.0819 42618.4 46 + 149.0248 31844 34 + 149.0612 54359.9 59 + 151.0404 40445.6 44 + 155.0869 46218.4 50 + 156.0578 29694.4 32 + 157.0659 86911.4 95 + 158.0381 41492.2 45 + 159.0456 59906.8 65 + 159.0813 25206.2 27 + 160.0526 20124.3 22 + 161.0616 60823.1 66 + 165.0561 30794.8 33 + 169.0665 63731.2 69 + 170.0742 53168.2 58 + 171.081 76380.5 83 + 172.0535 51163.3 55 + 173.061 76420.1 83 + 181.0665 30704.4 33 + 183.0811 48565.8 53 + 184.0527 26484.4 28 + 185.0608 96259.9 105 + 186.0694 26291.3 28 + 187.041 33197.3 36 + 189.0561 27428.2 30 + 196.0525 26105.9 28 + 197.0612 133704 146 + 198.0682 27463 30 + 211.0767 16391.5 17 + 213.0549 21815.4 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01120356.txt b/Eawag/MSBNK-Eawag-EQ01120356.txt new file mode 100644 index 00000000000..0391ed6e040 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01120356.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Eawag-EQ01120356 +RECORD_TITLE: Azadirachtin A; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11203 +CH$NAME: Azadirachtin A +CH$NAME: dimethyl 12-acetyloxy-4,7-dihydroxy-6-(2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl)-6-methyl-14-(2-methylbut-2-enoyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H44O16 +CH$EXACT_MASS: 720.26293531 +CH$SMILES: CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C +CH$IUPAC: InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3 +CH$LINK: PUBCHEM CID:2263 +CH$LINK: INCHIKEY FTNJWQUOZFUQQJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-755 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.692 min +MS$FOCUSED_ION: BASE_PEAK 765.2619 +MS$FOCUSED_ION: PRECURSOR_M/Z 719.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-5900000000-dd3ddc2f386d0a605981 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.035 C5H5O- 1 81.0346 4.96 + 83.0142 C4H3O2- 1 83.0139 4.16 + 83.0503 C5H7O- 1 83.0502 1.3 + 85.0295 C4H5O2- 1 85.0295 -0.39 + 91.0556 C7H7- 1 91.0553 2.8 + 93.0346 C6H5O- 1 93.0346 0.29 + 95.0142 C5H3O2- 1 95.0139 3.83 + 95.0501 C6H7O- 1 95.0502 -1.64 + 97.0299 C5H5O2- 1 97.0295 4.45 + 99.0087 C4H3O3- 1 99.0088 -0.82 + 99.0451 C5H7O2- 1 99.0452 -0.75 + 103.0556 C8H7- 1 103.0553 3.03 + 105.071 C8H9- 1 105.071 -0.08 + 106.0429 C7H6O- 1 106.0424 4.31 + 107.0502 C7H7O- 1 107.0502 -0.08 + 108.0218 C6H4O2- 1 108.0217 0.91 + 109.0299 C6H5O2- 1 109.0295 3.41 + 111.0456 C6H7O2- 1 111.0452 4.21 + 115.0555 C9H7- 1 115.0553 1.6 + 119.05 C8H7O- 1 119.0502 -2 + 121.0295 C7H5O2- 1 121.0295 0.06 + 121.0664 C8H9O- 1 121.0659 4.4 + 122.0375 C7H6O2- 1 122.0373 1.25 + 123.0453 C7H7O2- 1 123.0452 1.31 + 129.0711 C10H9- 1 129.071 0.77 + 130.0428 C9H6O- 1 130.0424 2.94 + 131.0504 C9H7O- 1 131.0502 1.2 + 133.0664 C9H9O- 1 133.0659 3.97 + 135.0453 C8H7O2- 1 135.0452 1.18 + 143.0504 C10H7O- 1 143.0502 1.22 + 145.0297 C9H5O2- 1 145.0295 1.53 + 145.0663 C10H9O- 1 145.0659 3.04 + 146.0376 C9H6O2- 1 146.0373 1.75 + 147.0455 C9H7O2- 1 147.0452 2.08 + 156.0576 C11H8O- 1 156.0581 -3.01 + 157.066 C11H9O- 1 157.0659 0.64 + 158.0371 C10H6O2- 1 158.0373 -1.21 + 159.0456 C10H7O2- 1 159.0452 2.76 + 161.0612 C10H9O2- 1 161.0608 2.59 + 169.0663 C12H9O- 1 169.0659 2.45 + 171.082 C12H11O- 1 171.0815 2.75 + 172.0531 C11H8O2- 1 172.053 0.86 + 173.0605 C11H9O2- 1 173.0608 -1.85 + 183.0814 C13H11O- 1 183.0815 -0.75 + 184.0534 C12H8O2- 1 184.053 2.55 + 185.0608 C12H9O2- 1 185.0608 -0.16 + 196.053 C13H8O2- 1 196.053 0.03 + 197.0608 C13H9O2- 1 197.0608 -0.02 + 199.0767 C13H11O2- 1 199.0765 1.16 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 81.035 57563.2 178 + 83.0142 22075.7 68 + 83.0503 70704.2 219 + 85.0295 97366.1 302 + 91.0556 28293.3 87 + 93.0346 240730.4 747 + 95.0142 36605.5 113 + 95.0501 168413.5 523 + 97.0299 46058.1 143 + 99.0087 154137.3 478 + 99.0451 321632.4 999 + 103.0556 21792.9 67 + 105.071 21459.3 66 + 106.0429 24909.6 77 + 107.0502 99825.3 310 + 108.0218 78623.9 244 + 109.0299 56129 174 + 111.0456 47443.9 147 + 115.0555 26450.2 82 + 119.05 85001.9 264 + 121.0295 196894.9 611 + 121.0664 60384.2 187 + 122.0375 41304.1 128 + 123.0453 67707.3 210 + 129.0711 125349.5 389 + 130.0428 44591.7 138 + 131.0504 60765.5 188 + 133.0664 47144.4 146 + 135.0453 43815.8 136 + 143.0504 46314.8 143 + 145.0297 24258.4 75 + 145.0663 58469.4 181 + 146.0376 23581.6 73 + 147.0455 43403.6 134 + 156.0576 35208.1 109 + 157.066 79060.1 245 + 158.0371 34047.2 105 + 159.0456 58375.7 181 + 161.0612 19543.6 60 + 169.0663 41562.9 129 + 171.082 30130.5 93 + 172.0531 23813.5 73 + 173.0605 46920.7 145 + 183.0814 26309.4 81 + 184.0534 15084.7 46 + 185.0608 48826.5 151 + 196.053 17857.7 55 + 197.0608 88605.5 275 + 199.0767 30832.1 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142151.txt b/Eawag/MSBNK-Eawag-EQ01142151.txt new file mode 100644 index 00000000000..5e2f271c85a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142151.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01142151 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.15214353 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-239 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.228 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0090000000-97f0b66536f6b7d7f011 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 197.1185 C11H17O3- 1 197.1183 0.73 + 214.1448 C11H20NO3- 1 214.1449 -0.26 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 197.1185 10634.7 19 + 214.1448 546403.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142152.txt b/Eawag/MSBNK-Eawag-EQ01142152.txt new file mode 100644 index 00000000000..912df07c8c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142152.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01142152 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.15214353 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-239 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.228 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0490000000-afe9fed3f9b31da2693a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.1286 C10H17O- 1 153.1285 0.54 + 197.118 C11H17O3- 1 197.1183 -1.44 + 214.1449 C11H20NO3- 1 214.1449 -0.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 153.1286 37746.5 126 + 197.118 112346.8 376 + 214.1449 298491.7 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01146651.txt b/Eawag/MSBNK-Eawag-EQ01146651.txt new file mode 100644 index 00000000000..f02e8147025 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01146651.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01146651 +RECORD_TITLE: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11466 +CH$NAME: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H3F13O2 +CH$EXACT_MASS: 377.9925454 +CH$SMILES: C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) +CH$LINK: PUBCHEM CID:11783764 +CH$LINK: INCHIKEY LRWIIEJPCFNNCZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-406 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.011 min +MS$FOCUSED_ION: BASE_PEAK 376.9849 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.9853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ox-8090000000-b6d0d120861ebc773344 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9887 CFO2- 1 62.9888 -0.53 + 292.9829 C7F11- 2 292.983 -0.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 62.9887 28319404 922 + 292.9829 30655338 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01146652.txt b/Eawag/MSBNK-Eawag-EQ01146652.txt new file mode 100644 index 00000000000..f360b9795b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01146652.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01146652 +RECORD_TITLE: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11466 +CH$NAME: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H3F13O2 +CH$EXACT_MASS: 377.9925454 +CH$SMILES: C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) +CH$LINK: PUBCHEM CID:11783764 +CH$LINK: INCHIKEY LRWIIEJPCFNNCZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-406 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.011 min +MS$FOCUSED_ION: BASE_PEAK 376.9849 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.9853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-4090000000-87ea767faa4df19b9c63 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9887 CFO2- 1 62.9888 -0.53 + 292.983 C7F11- 2 292.983 0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 62.9887 15019220 475 + 292.983 31540458 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01146653.txt b/Eawag/MSBNK-Eawag-EQ01146653.txt new file mode 100644 index 00000000000..45ac436ba5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01146653.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01146653 +RECORD_TITLE: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11466 +CH$NAME: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H3F13O2 +CH$EXACT_MASS: 377.9925454 +CH$SMILES: C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) +CH$LINK: PUBCHEM CID:11783764 +CH$LINK: INCHIKEY LRWIIEJPCFNNCZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-406 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.011 min +MS$FOCUSED_ION: BASE_PEAK 376.9849 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.9853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-3090000000-5d006385adec07bb6273 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9887 CFO2- 1 62.9888 -0.65 + 142.9929 C4F5- 1 142.9926 2.36 + 242.9869 C6F9- 2 242.9862 2.82 + 292.9829 C7F11- 2 292.983 -0.13 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 62.9887 11244801 371 + 142.9929 592133.4 19 + 242.9869 960089.2 31 + 292.9829 30200650 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01146654.txt b/Eawag/MSBNK-Eawag-EQ01146654.txt new file mode 100644 index 00000000000..a6207f87d86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01146654.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01146654 +RECORD_TITLE: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11466 +CH$NAME: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H3F13O2 +CH$EXACT_MASS: 377.9925454 +CH$SMILES: C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) +CH$LINK: PUBCHEM CID:11783764 +CH$LINK: INCHIKEY LRWIIEJPCFNNCZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-406 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.011 min +MS$FOCUSED_ION: BASE_PEAK 376.9849 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.9853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-4090000000-fb972e4c489e898fbf8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9887 CFO2- 1 62.9888 -0.65 + 68.9957 CF3- 1 68.9958 -1.38 + 92.9957 C3F3- 1 92.9958 -0.65 + 142.9928 C4F5- 1 142.9926 1.62 + 242.9859 C6F9- 1 242.9862 -1.08 + 292.983 C7F11- 2 292.983 0.19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 62.9887 6605767 409 + 68.9957 585396.8 36 + 92.9957 1741175.2 107 + 142.9928 997328.4 61 + 242.9859 3337654 206 + 292.983 16132350 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01146655.txt b/Eawag/MSBNK-Eawag-EQ01146655.txt new file mode 100644 index 00000000000..6cedf10a959 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01146655.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01146655 +RECORD_TITLE: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11466 +CH$NAME: 6:2 Fluorotelomer carboxylic acid (6:2 FTCA) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H3F13O2 +CH$EXACT_MASS: 377.9925454 +CH$SMILES: C(C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) +CH$LINK: PUBCHEM CID:11783764 +CH$LINK: INCHIKEY LRWIIEJPCFNNCZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-406 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.011 min +MS$FOCUSED_ION: BASE_PEAK 376.9849 +MS$FOCUSED_ION: PRECURSOR_M/Z 376.9853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9280000000-6e6e7442947485601804 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9886 CFO2- 1 62.9888 -2.71 + 68.9958 CF3- 1 68.9958 0.5 + 92.9956 C3F3- 1 92.9958 -1.39 + 142.9929 C4F5- 1 142.9926 2.15 + 242.986 C6F9- 1 242.9862 -0.76 + 292.9822 C7F11- 1 292.983 -2.63 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 62.9886 2282999 910 + 68.9958 548127.1 218 + 92.9956 2177390.2 868 + 142.9929 1439064.9 573 + 242.986 2505632.5 999 + 292.9822 2256317.5 899 +// diff --git a/Eawag/MSBNK-Eawag-EQ01146751.txt b/Eawag/MSBNK-Eawag-EQ01146751.txt new file mode 100644 index 00000000000..15085841ecc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01146751.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01146751 +RECORD_TITLE: 10:2 Fluorotelomer carboxylic acid (10:2 FTCA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11467 +CH$NAME: 10:2 Fluorotelomer carboxylic acid (10:2 FTCA) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H3F21O2 +CH$EXACT_MASS: 577.9797707 +CH$SMILES: C(C(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) +CH$LINK: PUBCHEM CID:11028244 +CH$LINK: INCHIKEY IKHNVATUHWDNGI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-610 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.775 min +MS$FOCUSED_ION: BASE_PEAK 576.9725 +MS$FOCUSED_ION: PRECURSOR_M/Z 576.9725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ox-4000900000-e566a9b622e3014be924 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9888 CFO2- 1 62.9888 0.01 + 492.9703 C11F19- 3 492.9702 0.22 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 62.9888 23387372 529 + 492.9703 44135560 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01146752.txt b/Eawag/MSBNK-Eawag-EQ01146752.txt new file mode 100644 index 00000000000..bb811ceb4bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01146752.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01146752 +RECORD_TITLE: 10:2 Fluorotelomer carboxylic acid (10:2 FTCA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11467 +CH$NAME: 10:2 Fluorotelomer carboxylic acid (10:2 FTCA) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H3F21O2 +CH$EXACT_MASS: 577.9797707 +CH$SMILES: C(C(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) +CH$LINK: PUBCHEM CID:11028244 +CH$LINK: INCHIKEY IKHNVATUHWDNGI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-610 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.775 min +MS$FOCUSED_ION: BASE_PEAK 576.9725 +MS$FOCUSED_ION: PRECURSOR_M/Z 576.9725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-3000900000-b36ffffc3cc2e7fc766f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9888 CFO2- 1 62.9888 0.26 + 242.986 C6F9- 1 242.9862 -0.57 + 342.9798 C8F13- 3 342.9798 0.14 + 492.9704 C11F19- 3 492.9702 0.35 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 62.9888 17266592 390 + 242.986 3099805.8 70 + 342.9798 2474911 55 + 492.9704 44218624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01146753.txt b/Eawag/MSBNK-Eawag-EQ01146753.txt new file mode 100644 index 00000000000..828f80913be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01146753.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01146753 +RECORD_TITLE: 10:2 Fluorotelomer carboxylic acid (10:2 FTCA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11467 +CH$NAME: 10:2 Fluorotelomer carboxylic acid (10:2 FTCA) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H3F21O2 +CH$EXACT_MASS: 577.9797707 +CH$SMILES: C(C(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C12H3F21O2/c13-3(14,1-2(34)35)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1H2,(H,34,35) +CH$LINK: PUBCHEM CID:11028244 +CH$LINK: INCHIKEY IKHNVATUHWDNGI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-610 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.775 min +MS$FOCUSED_ION: BASE_PEAK 576.9725 +MS$FOCUSED_ION: PRECURSOR_M/Z 576.9725 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ox-5010900000-0fee9a66a7d3aa25cfef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9888 CFO2- 1 62.9888 -0.05 + 242.9869 C6F9- 3 242.9862 2.94 + 342.9798 C8F13- 3 342.9798 -0.04 + 492.9706 C11F19- 3 492.9702 0.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 62.9888 8425445 588 + 242.9869 2282617.2 159 + 342.9798 398879.5 27 + 492.9706 14301144 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156951.txt b/Eawag/MSBNK-Eawag-EQ01156951.txt new file mode 100644 index 00000000000..adcfcd76007 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156951.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01156951 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-3b8f58dfeab0678c4923 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0378 C7H5NO- 1 119.0377 0.89 + 136.0407 C7H6NO2- 1 136.0404 1.88 + 149.0356 C7H5N2O2- 1 149.0357 -0.32 + 166.038 C7H6N2O3- 1 166.0384 -2.54 + 196.0363 C7H6N3O4- 1 196.0364 -0.21 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 119.0378 2663730.2 4 + 136.0407 1727418.8 3 + 149.0356 3637219.5 6 + 166.038 8761398 15 + 196.0363 562226752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156952.txt b/Eawag/MSBNK-Eawag-EQ01156952.txt new file mode 100644 index 00000000000..db64a145be8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156952.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01156952 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-876cc430d10a5ba7e5ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.54 + 64.019 C4H2N- 1 64.0193 -4.72 + 65.0146 C3HN2- 1 65.0145 0.93 + 65.9986 C3NO- 1 65.9985 1.49 + 93.0455 C5H5N2- 1 93.0458 -2.95 + 94.03 C5H4NO- 1 94.0298 1.71 + 108.0452 C6H6NO- 1 108.0455 -2.46 + 119.0376 C7H5NO- 1 119.0377 -0.78 + 120.0454 C7H6NO- 1 120.0455 -0.32 + 122.0243 C6H4NO2- 1 122.0248 -3.36 + 136.0403 C7H6NO2- 1 136.0404 -0.7 + 149.0356 C7H5N2O2- 1 149.0357 -0.11 + 165.0308 C7H5N2O3- 1 165.0306 1.67 + 166.0382 C7H6N2O3- 1 166.0384 -0.89 + 179.0334 C7H5N3O3- 1 179.0336 -1.39 + 196.0363 C7H6N3O4- 1 196.0364 -0.28 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 45.9935 31262608 113 + 64.019 1184714.6 4 + 65.0146 1857415.9 6 + 65.9986 5225936 19 + 93.0455 1133508.2 4 + 94.03 1970466 7 + 108.0452 4776643.5 17 + 119.0376 34270496 124 + 120.0454 4244555.5 15 + 122.0243 1929791.9 7 + 136.0403 8910577 32 + 149.0356 31108948 113 + 165.0308 1085610.5 3 + 166.0382 35380084 128 + 179.0334 4676082 17 + 196.0363 274289248 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156953.txt b/Eawag/MSBNK-Eawag-EQ01156953.txt new file mode 100644 index 00000000000..012b11a2a91 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156953.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ01156953 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-6900000000-098e1702493ed0b6b4d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.37 + 64.0193 C4H2N- 1 64.0193 0.05 + 65.0143 C3HN2- 1 65.0145 -2.71 + 65.9985 C3NO- 1 65.9985 -0.7 + 78.0348 C5H4N- 1 78.0349 -2.13 + 83.0138 C4H3O2- 1 83.0139 -0.38 + 94.0296 C5H4NO- 1 94.0298 -2.59 + 96.0091 C4H2NO2- 1 96.0091 -0.27 + 102.0349 C7H4N- 1 102.0349 -0.57 + 107.0246 C5H3N2O- 1 107.0251 -4.6 + 108.0455 C6H6NO- 1 108.0455 -0.2 + 118.03 C7H4NO- 1 118.0298 1.54 + 119.0376 C7H5NO- 1 119.0377 -0.26 + 120.0457 C7H6NO- 1 120.0455 1.65 + 122.0247 C6H4NO2- 1 122.0248 -0.17 + 136.0404 C7H6NO2- 1 136.0404 -0.02 + 149.0358 C7H5N2O2- 1 149.0357 0.71 + 165.0303 C7H5N2O3- 1 165.0306 -1.38 + 166.0384 C7H6N2O3- 1 166.0384 -0.24 + 179.0338 C7H5N3O3- 1 179.0336 0.91 + 196.0363 C7H6N3O4- 1 196.0364 -0.36 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 45.9935 93886632 999 + 64.0193 3565375.2 37 + 65.0143 1070081.5 11 + 65.9985 10427597 110 + 78.0348 1591966.6 16 + 83.0138 2627859 27 + 94.0296 2516536.5 26 + 96.0091 2341822.5 24 + 102.0349 1905964.9 20 + 107.0246 1225084.6 13 + 108.0455 7426446.5 79 + 118.03 1357872 14 + 119.0376 51015932 542 + 120.0457 5100384 54 + 122.0247 3023182 32 + 136.0404 9061325 96 + 149.0358 30358942 323 + 165.0303 1765348.1 18 + 166.0384 12847182 136 + 179.0338 3942771.2 41 + 196.0363 47501524 505 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156954.txt b/Eawag/MSBNK-Eawag-EQ01156954.txt new file mode 100644 index 00000000000..5e352ca3378 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156954.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ01156954 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9300000000-77735fff234ab116df61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.13 + 52.0193 C3H2N- 1 52.0193 1.16 + 64.0192 C4H2N- 1 64.0193 -1.26 + 65.0145 C3HN2- 1 65.0145 0.23 + 65.9985 C3NO- 1 65.9985 -0.82 + 68.0143 C3H2NO- 1 68.0142 1.47 + 83.0135 C4H3O2- 1 83.0139 -4.24 + 94.0295 C5H4NO- 1 94.0298 -3.08 + 96.0091 C4H2NO2- 1 96.0091 -0.35 + 102.035 C7H4N- 1 102.0349 0.92 + 108.0455 C6H6NO- 1 108.0455 -0.34 + 118.0298 C7H4NO- 1 118.0298 -0.59 + 119.0376 C7H5NO- 1 119.0377 -0.39 + 120.0452 C7H6NO- 1 120.0455 -2.1 + 122.0249 C6H4NO2- 1 122.0248 0.89 + 136.0405 C7H6NO2- 1 136.0404 0.65 + 149.0356 C7H5N2O2- 1 149.0357 -0.32 + 166.0383 C7H6N2O3- 1 166.0384 -0.52 + 196.0367 C7H6N3O4- 1 196.0364 1.58 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 45.9934 136471088 999 + 52.0193 1349611.6 9 + 64.0192 3910916.5 28 + 65.0145 2255804.2 16 + 65.9985 11371468 83 + 68.0143 2215182.2 16 + 83.0135 1872807.6 13 + 94.0295 1801780.2 13 + 96.0091 3044751.8 22 + 102.035 2392697.8 17 + 108.0455 6399973 46 + 118.0298 2551084.8 18 + 119.0376 26245278 192 + 120.0452 6023194.5 44 + 122.0249 3147721.5 23 + 136.0405 2725217.2 19 + 149.0356 13196316 96 + 166.0383 2578005.8 18 + 196.0367 3674701.2 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156955.txt b/Eawag/MSBNK-Eawag-EQ01156955.txt new file mode 100644 index 00000000000..3b6c602d017 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156955.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01156955 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9100000000-fd617a56dbf46554267f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.04 + 50.0036 C3N- 1 50.0036 0.51 + 52.0193 C3H2N- 1 52.0193 1.24 + 64.0193 C4H2N- 1 64.0193 0.88 + 65.0145 C3HN2- 1 65.0145 0.23 + 65.9986 C3NO- 1 65.9985 0.8 + 68.014 C3H2NO- 1 68.0142 -2.12 + 78.035 C5H4N- 1 78.0349 1.29 + 94.0299 C5H4NO- 1 94.0298 0.65 + 96.0094 C4H2NO2- 1 96.0091 3.39 + 102.0351 C7H4N- 1 102.0349 1.44 + 108.0452 C6H6NO- 1 108.0455 -2.32 + 118.03 C7H4NO- 1 118.0298 1.34 + 119.0374 C7H5NO- 1 119.0377 -1.93 + 120.0458 C7H6NO- 1 120.0455 2.73 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 45.9935 145878240 999 + 50.0036 855716.2 5 + 52.0193 1922236.5 13 + 64.0193 2277365.8 15 + 65.0145 1315954.4 9 + 65.9986 9298781 63 + 68.014 1700712.1 11 + 78.035 1205787.4 8 + 94.0299 1120433.9 7 + 96.0094 910207.4 6 + 102.0351 2556782.2 17 + 108.0452 2300221.5 15 + 118.03 3419657 23 + 119.0374 7846750 53 + 120.0458 3427741 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156956.txt b/Eawag/MSBNK-Eawag-EQ01156956.txt new file mode 100644 index 00000000000..b72cda7195b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156956.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01156956 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-7378cd7afa09a0ce29cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.29 + 52.0193 C3H2N- 1 52.0193 -0.01 + 64.0193 C4H2N- 1 64.0193 0.05 + 65.0145 C3HN2- 1 65.0145 0.11 + 65.9984 C3NO- 1 65.9985 -2.44 + 68.0143 C3H2NO- 1 68.0142 1.58 + 78.0349 C5H4N- 1 78.0349 -0.28 + 102.0351 C7H4N- 1 102.0349 1.74 + 108.0454 C6H6NO- 1 108.0455 -1.05 + 118.0294 C7H4NO- 1 118.0298 -3.57 + 119.038 C7H5NO- 1 119.0377 2.94 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 45.9934 153711968 999 + 52.0193 2249072 14 + 64.0193 3800002.5 24 + 65.0145 882872.1 5 + 65.9984 8272886.5 53 + 68.0143 928305.4 6 + 78.0349 1534485.8 9 + 102.0351 1668678.9 10 + 108.0454 1377702.9 8 + 118.0294 3089956.8 20 + 119.038 2485314.8 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156957.txt b/Eawag/MSBNK-Eawag-EQ01156957.txt new file mode 100644 index 00000000000..9d9a9b1c7d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156957.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01156957 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-9e008ace3874506be668 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.38 + 52.0194 C3H2N- 1 52.0193 2.04 + 64.0192 C4H2N- 1 64.0193 -1.62 + 65.9984 C3NO- 1 65.9985 -2.32 + 118.0298 C7H4NO- 1 118.0298 -0.34 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 45.9934 144707568 999 + 52.0194 1443131.8 9 + 64.0192 2673642 18 + 65.9984 4940606 34 + 118.0298 1155083.5 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156958.txt b/Eawag/MSBNK-Eawag-EQ01156958.txt new file mode 100644 index 00000000000..16ab97b2ee5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156958.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01156958 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-80fef47238c6c5879455 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.29 + 64.0192 C4H2N- 1 64.0193 -0.55 + 65.9985 C3NO- 1 65.9985 -0.7 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 45.9934 134724832 999 + 64.0192 1977057 14 + 65.9985 3549222.5 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01156959.txt b/Eawag/MSBNK-Eawag-EQ01156959.txt new file mode 100644 index 00000000000..cf39ccd8f61 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01156959.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01156959 +RECORD_TITLE: 4-amino-2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11569 +CH$NAME: 4-amino-2,6-dinitrotoluene +CH$NAME: 4-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 77424 +CH$LINK: PUBCHEM CID:29574 +CH$LINK: INCHIKEY KQRJATLINVYHEZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.267 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-4bc7b2299e378798bc73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.62 + 65.9985 C3NO- 1 65.9985 -0.36 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9934 124332280 999 + 65.9985 3279805.2 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157151.txt b/Eawag/MSBNK-Eawag-EQ01157151.txt new file mode 100644 index 00000000000..941e737e221 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157151.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01157151 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-3cb40116910c2a6eeb65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 -0.6 + 65.9985 C3NO- 1 65.9985 -0.59 + 136.0407 C7H6NO2- 1 136.0404 2.11 + 196.0363 C7H6N3O4- 1 196.0364 -0.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.9982 3196420.2 2 + 65.9985 4097945.5 3 + 136.0407 5053520 4 + 196.0363 1158472832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157152.txt b/Eawag/MSBNK-Eawag-EQ01157152.txt new file mode 100644 index 00000000000..345ec65cd92 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157152.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ01157152 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-2900000000-285208618538c9e0eea7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 0.08 + 45.9935 NO2- 1 45.9935 0.04 + 64.0192 C4H2N- 1 64.0193 -1.38 + 65.0147 C3HN2- 1 65.0145 2.81 + 65.9985 C3NO- 1 65.9985 -0.36 + 91.0301 C5H3N2- 1 91.0302 -0.28 + 104.0375 C6H4N2- 1 104.038 -4.55 + 119.025 C6H3N2O- 1 119.0251 -0.82 + 119.038 C7H5NO- 1 119.0377 3.13 + 121.0405 C6H5N2O- 1 121.0407 -1.55 + 131.0249 C7H3N2O- 1 131.0251 -1.62 + 135.0205 C6H3N2O2- 1 135.02 3.94 + 136.0278 C6H4N2O2- 1 136.0278 -0.34 + 136.0404 C7H6NO2- 1 136.0404 0.09 + 137.0357 C6H5N2O2- 1 137.0357 0.56 + 149.0226 C6H3N3O2- 1 149.0231 -3.06 + 149.0362 C7H5N2O2- 1 149.0357 3.47 + 150.0307 C6H4N3O2- 1 150.0309 -1.19 + 151.0382 C6H5N3O2- 1 151.0387 -3.58 + 153.0303 C6H5N2O3- 1 153.0306 -1.95 + 179.0334 C7H5N3O3- 1 179.0336 -1.22 + 196.0363 C7H6N3O4- 1 196.0364 -0.28 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 44.9982 16226390 43 + 45.9935 56238824 149 + 64.0192 5556962 14 + 65.0147 1640316.2 4 + 65.9985 20691308 54 + 91.0301 1898907.4 5 + 104.0375 1411885.9 3 + 119.025 4150262.5 11 + 119.038 3219562.5 8 + 121.0405 5484038.5 14 + 131.0249 4001770.2 10 + 135.0205 2130558 5 + 136.0278 7359109 19 + 136.0404 26672406 70 + 137.0357 1531330.6 4 + 149.0226 3838448.8 10 + 149.0362 3051131.2 8 + 150.0307 6646747 17 + 151.0382 3483937.2 9 + 153.0303 2388077.5 6 + 179.0334 2349081.5 6 + 196.0363 375878336 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157153.txt b/Eawag/MSBNK-Eawag-EQ01157153.txt new file mode 100644 index 00000000000..02029d8bcb6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157153.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ01157153 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9700000000-db2fd13447e19982a85d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 -0.17 + 45.9935 NO2- 1 45.9935 0.12 + 50.0037 C3N- 1 50.0036 0.82 + 64.0193 C4H2N- 1 64.0193 0.29 + 65.0145 C3HN2- 1 65.0145 -0.95 + 65.9985 C3NO- 1 65.9985 -0.24 + 91.03 C5H3N2- 1 91.0302 -1.87 + 94.0297 C5H4NO- 1 94.0298 -1.38 + 108.0457 C6H6NO- 1 108.0455 2.06 + 119.0376 C7H5NO- 1 119.0377 -0.13 + 120.0456 C7H6NO- 1 120.0455 0.95 + 121.0407 C6H5N2O- 1 121.0407 -0.6 + 131.0252 C7H3N2O- 1 131.0251 1.06 + 135.0196 C6H3N2O2- 1 135.02 -3.07 + 136.0278 C6H4N2O2- 1 136.0278 -0.45 + 136.0405 C7H6NO2- 1 136.0404 0.76 + 137.0358 C6H5N2O2- 1 137.0357 1.34 + 149.0229 C6H3N3O2- 1 149.0231 -1.12 + 149.0358 C7H5N2O2- 1 149.0357 1.32 + 150.0309 C6H4N3O2- 1 150.0309 -0.17 + 151.0391 C6H5N3O2- 1 151.0387 2.48 + 153.0307 C6H5N2O3- 1 153.0306 0.94 + 179.0336 C7H5N3O3- 1 179.0336 0.06 + 196.0363 C7H6N3O4- 1 196.0364 -0.21 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 44.9982 23986486 184 + 45.9935 129583560 999 + 50.0037 1804771.9 13 + 64.0193 14211743 109 + 65.0145 2669069.8 20 + 65.9985 22932166 176 + 91.03 3260060.8 25 + 94.0297 3123656.5 24 + 108.0457 1501741 11 + 119.0376 7972212.5 61 + 120.0456 3935973 30 + 121.0407 4429921 34 + 131.0252 2266098.5 17 + 135.0196 3626601.2 27 + 136.0278 19718052 152 + 136.0405 38517444 296 + 137.0358 4637530 35 + 149.0229 3384141 26 + 149.0358 2027254.4 15 + 150.0309 14783547 113 + 151.0391 4386948 33 + 153.0307 1789559.8 13 + 179.0336 2175555.2 16 + 196.0363 63777008 491 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157154.txt b/Eawag/MSBNK-Eawag-EQ01157154.txt new file mode 100644 index 00000000000..bc93604bbf9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157154.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ01157154 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9300000000-b699ece0ac639d3855df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 0.59 + 45.9934 NO2- 1 45.9935 -0.04 + 50.0036 C3N- 1 50.0036 -0.02 + 64.0193 C4H2N- 1 64.0193 -0.07 + 65.0146 C3HN2- 1 65.0145 1.87 + 65.9986 C3NO- 1 65.9985 0.57 + 68.0142 C3H2NO- 1 68.0142 0.12 + 78.035 C5H4N- 1 78.0349 1.58 + 91.0306 C5H3N2- 1 91.0302 4.16 + 94.03 C5H4NO- 1 94.0298 1.3 + 102.0353 C7H4N- 1 102.0349 3.46 + 104.038 C6H4N2- 1 104.038 -0.15 + 106.0297 C6H4NO- 1 106.0298 -0.87 + 119.0251 C6H3N2O- 1 119.0251 0.08 + 119.0379 C7H5NO- 1 119.0377 1.66 + 120.0457 C7H6NO- 1 120.0455 2.03 + 121.0409 C6H5N2O- 1 121.0407 1.67 + 135.0202 C6H3N2O2- 1 135.02 1.12 + 136.0277 C6H4N2O2- 1 136.0278 -0.56 + 136.0406 C7H6NO2- 1 136.0404 1.32 + 137.0355 C6H5N2O2- 1 137.0357 -1.11 + 150.0309 C6H4N3O2- 1 150.0309 -0.07 + 196.0366 C7H6N3O4- 1 196.0364 1.04 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 44.9982 22612226 122 + 45.9934 184725568 999 + 50.0036 2628587 14 + 64.0193 20318356 109 + 65.0146 3676399.2 19 + 65.9986 22492074 121 + 68.0142 2216271.8 11 + 78.035 1823434 9 + 91.0306 2051537.9 11 + 94.03 1673397 9 + 102.0353 1339232.9 7 + 104.038 1923627.5 10 + 106.0297 2197719.5 11 + 119.0251 4931211.5 26 + 119.0379 7815198.5 42 + 120.0457 2634736.5 14 + 121.0409 2020699.6 10 + 135.0202 1643103.5 8 + 136.0277 18326372 99 + 136.0406 24905460 134 + 137.0355 4326409 23 + 150.0309 17845182 96 + 196.0366 5046611.5 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157155.txt b/Eawag/MSBNK-Eawag-EQ01157155.txt new file mode 100644 index 00000000000..70590667450 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157155.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01157155 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9100000000-18707cf73abb93ae36cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 0.42 + 45.9934 NO2- 1 45.9935 -0.04 + 50.0036 C3N- 1 50.0036 0.13 + 63.0242 C5H3- 1 63.024 3.57 + 64.0193 C4H2N- 1 64.0193 -0.19 + 65.0145 C3HN2- 1 65.0145 -0.13 + 65.9986 C3NO- 1 65.9985 0.22 + 94.0298 C5H4NO- 1 94.0298 -0.81 + 102.0351 C7H4N- 1 102.0349 1.97 + 108.0457 C6H6NO- 1 108.0455 1.77 + 118.0299 C7H4NO- 1 118.0298 0.76 + 119.0254 C6H3N2O- 1 119.0251 2.52 + 119.0379 C7H5NO- 1 119.0377 1.72 + 136.0279 C6H4N2O2- 1 136.0278 0.56 + 136.0406 C7H6NO2- 1 136.0404 1.21 + 150.0309 C6H4N3O2- 1 150.0309 0.24 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 44.9982 17408098 67 + 45.9934 259291296 999 + 50.0036 3436126.5 13 + 63.0242 1461459.2 5 + 64.0193 23372370 90 + 65.0145 3815535 14 + 65.9986 20894104 80 + 94.0298 4200160.5 16 + 102.0351 3876734 14 + 108.0457 4265182 16 + 118.0299 3541859 13 + 119.0254 2725651.5 10 + 119.0379 3800548.5 14 + 136.0279 8206776.5 31 + 136.0406 12803176 49 + 150.0309 17672262 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157156.txt b/Eawag/MSBNK-Eawag-EQ01157156.txt new file mode 100644 index 00000000000..74547b88457 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157156.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01157156 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-67b4e51771eab4b11dbe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9981 CHO2- 1 44.9982 -1.36 + 45.9934 NO2- 1 45.9935 -0.21 + 50.0036 C3N- 1 50.0036 -0.4 + 64.0192 C4H2N- 1 64.0193 -0.79 + 65.0145 C3HN2- 1 65.0145 0.34 + 65.9985 C3NO- 1 65.9985 -0.47 + 78.035 C5H4N- 1 78.0349 0.7 + 102.0353 C7H4N- 1 102.0349 3.84 + 118.0299 C7H4NO- 1 118.0298 0.89 + 136.0406 C7H6NO2- 1 136.0404 1.32 + 150.0314 C6H4N3O2- 1 150.0309 3.08 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 44.9981 9931087 50 + 45.9934 195500608 999 + 50.0036 2644747.5 13 + 64.0192 13587825 69 + 65.0145 2558060.2 13 + 65.9985 11318672 57 + 78.035 1653451.2 8 + 102.0353 2217311.8 11 + 118.0299 2936462.8 15 + 136.0406 1655728 8 + 150.0314 6628161 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157157.txt b/Eawag/MSBNK-Eawag-EQ01157157.txt new file mode 100644 index 00000000000..8ced725f0d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157157.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01157157 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-15a018afa1ee75a48b74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9981 CHO2- 1 44.9982 -1.53 + 45.9934 NO2- 1 45.9935 -0.21 + 50.0035 C3N- 1 50.0036 -2.69 + 64.0192 C4H2N- 1 64.0193 -0.67 + 65.0145 C3HN2- 1 65.0145 -0.36 + 65.9984 C3NO- 1 65.9985 -2.55 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 44.9981 6409883 31 + 45.9934 204671328 999 + 50.0035 2172219.2 10 + 64.0192 5878853 28 + 65.0145 2265947 11 + 65.9984 9655348 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157158.txt b/Eawag/MSBNK-Eawag-EQ01157158.txt new file mode 100644 index 00000000000..f6fb3ed7402 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157158.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01157158 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-43c8896024c8c3c5ea87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 0.25 + 45.9934 NO2- 1 45.9935 -0.13 + 50.0037 C3N- 1 50.0036 1.28 + 64.0193 C4H2N- 1 64.0193 0.17 + 65.9985 C3NO- 1 65.9985 -0.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.9982 2434220.8 10 + 45.9934 226105024 999 + 50.0037 2618084.5 11 + 64.0193 3286352.8 14 + 65.9985 7793539.5 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157159.txt b/Eawag/MSBNK-Eawag-EQ01157159.txt new file mode 100644 index 00000000000..6e122536828 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157159.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01157159 +RECORD_TITLE: 2-amino-4,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11571 +CH$NAME: 2-amino-4,6-dinitrotoluene +CH$NAME: 2-methyl-3,5-dinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3O4 +CH$EXACT_MASS: 197.043655704 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3 +CH$LINK: CHEBI 19452 +CH$LINK: PUBCHEM CID:37182 +CH$LINK: INCHIKEY IEEJAAUSLQCGJH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-221 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.639 min +MS$FOCUSED_ION: BASE_PEAK 196.0363 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0364 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-b4b366d8b0aab370874b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9983 CHO2- 1 44.9982 1.27 + 45.9935 NO2- 1 45.9935 0.04 + 50.0039 C3N- 1 50.0036 4.71 + 65.9986 C3NO- 1 65.9985 1.38 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.9983 2556386.5 14 + 45.9935 171961232 999 + 50.0039 1367880.6 7 + 65.9986 4030434.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157201.txt b/Eawag/MSBNK-Eawag-EQ01157201.txt new file mode 100644 index 00000000000..249746a9302 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157201.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01157201 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-4bb28ce772bd1ae1c32f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0729 C7H9N+ 1 107.073 -0.7 + 139.0627 C7H9NO2+ 1 139.0628 -0.43 + 153.0657 C7H9N2O2+ 1 153.0659 -0.87 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 107.0729 594875.6 89 + 139.0627 10637.6 1 + 153.0657 6653114.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157202.txt b/Eawag/MSBNK-Eawag-EQ01157202.txt new file mode 100644 index 00000000000..06825229058 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157202.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01157202 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-2124c308825cc576c9e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.065 C7H8N+ 1 106.0651 -1.1 + 107.0729 C7H9N+ 1 107.073 -0.56 + 123.0678 C7H9NO+ 1 123.0679 -0.59 + 139.0628 C7H9NO2+ 1 139.0628 0.33 + 153.0658 C7H9N2O2+ 1 153.0659 -0.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 106.065 112361.7 24 + 107.0729 1384485.2 306 + 123.0678 47572.3 10 + 139.0628 135299.7 29 + 153.0658 4509168.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157203.txt b/Eawag/MSBNK-Eawag-EQ01157203.txt new file mode 100644 index 00000000000..acb4921c09b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157203.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01157203 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pb9-0900000000-7089ddf1319b2e90d4b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.47 + 90.0465 C7H6+ 1 90.0464 1.04 + 106.0413 C7H6O+ 1 106.0413 -0.18 + 106.0651 C7H8N+ 1 106.0651 -0.52 + 107.0729 C7H9N+ 1 107.073 -0.42 + 123.0676 C7H9NO+ 1 123.0679 -1.83 + 139.0628 C7H9NO2+ 1 139.0628 -0.21 + 153.0658 C7H9N2O2+ 1 153.0659 -0.27 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 79.0543 63494.1 23 + 90.0465 19913.1 7 + 106.0413 50663.9 18 + 106.0651 317238.1 116 + 107.0729 2709854.5 999 + 123.0676 86181.1 31 + 139.0628 504209.1 185 + 153.0658 2629611.5 969 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157204.txt b/Eawag/MSBNK-Eawag-EQ01157204.txt new file mode 100644 index 00000000000..39d6ce502e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157204.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01157204 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-8c6d244a69273959c27b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0462 C6H6+ 1 78.0464 -2.99 + 79.0542 C6H7+ 1 79.0542 -0.21 + 89.0388 C7H5+ 1 89.0386 2.07 + 90.0464 C7H6+ 1 90.0464 -0.4 + 95.0487 C6H7O+ 1 95.0491 -4.46 + 106.0412 C7H6O+ 1 106.0413 -1.04 + 106.065 C7H8N+ 1 106.0651 -0.74 + 107.0729 C7H9N+ 1 107.073 -0.7 + 123.0679 C7H9NO+ 1 123.0679 0.27 + 139.0627 C7H9NO2+ 1 139.0628 -0.54 + 153.0658 C7H9N2O2+ 1 153.0659 -0.37 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 78.0462 21693.8 7 + 79.0542 190018.9 62 + 89.0388 21307.2 6 + 90.0464 177510.5 57 + 95.0487 17966.5 5 + 106.0412 76887.7 25 + 106.065 445205.5 145 + 107.0729 3057741.8 999 + 123.0679 53397 17 + 139.0627 899057.2 293 + 153.0658 734213.1 239 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157205.txt b/Eawag/MSBNK-Eawag-EQ01157205.txt new file mode 100644 index 00000000000..5cab20881db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157205.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01157205 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-2900000000-f26203ecae9b1aa73a4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.15 + 66.0463 C5H6+ 1 66.0464 -1.55 + 77.0385 C6H5+ 1 77.0386 -0.79 + 78.0464 C6H6+ 1 78.0464 0.14 + 79.0542 C6H7+ 1 79.0542 -0.3 + 89.0385 C7H5+ 1 89.0386 -0.76 + 90.0463 C7H6+ 1 90.0464 -0.74 + 95.0493 C6H7O+ 1 95.0491 1.16 + 105.0445 C6H5N2+ 1 105.0447 -2.51 + 106.0411 C7H6O+ 1 106.0413 -2.05 + 106.0651 C7H8N+ 1 106.0651 -0.67 + 107.0729 C7H9N+ 1 107.073 -0.85 + 110.06 C6H8NO+ 1 110.06 -0.33 + 123.0677 C7H9NO+ 1 123.0679 -1.71 + 139.0627 C7H9NO2+ 1 139.0628 -0.76 + 153.0658 C7H9N2O2+ 1 153.0659 -0.57 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 53.0385 23389.3 9 + 66.0463 25854 10 + 77.0385 20019.7 7 + 78.0464 46947.4 18 + 79.0542 280050.4 109 + 89.0385 92011.3 36 + 90.0463 763978.1 299 + 95.0493 29016.8 11 + 105.0445 34963.3 13 + 106.0411 49214.8 19 + 106.0651 462444.5 181 + 107.0729 2547733.5 999 + 110.06 11726.9 4 + 123.0677 28559.7 11 + 139.0627 775869.7 304 + 153.0658 153044.6 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157206.txt b/Eawag/MSBNK-Eawag-EQ01157206.txt new file mode 100644 index 00000000000..8302ec4a393 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157206.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01157206 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-8900000000-858250b78030fe1e8665 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.64 + 66.0463 C5H6+ 1 66.0464 -1.78 + 77.0384 C6H5+ 1 77.0386 -2.27 + 78.0465 C6H6+ 1 78.0464 1.31 + 79.0542 C6H7+ 1 79.0542 -0.5 + 80.0492 C5H6N+ 1 80.0495 -3.55 + 89.0385 C7H5+ 1 89.0386 -0.67 + 90.0463 C7H6+ 1 90.0464 -0.57 + 95.049 C6H7O+ 1 95.0491 -1.89 + 105.0447 C6H5N2+ 1 105.0447 0.03 + 106.0413 C7H6O+ 1 106.0413 -0.04 + 106.065 C7H8N+ 1 106.0651 -0.88 + 107.0729 C7H9N+ 1 107.073 -0.56 + 122.036 C7H6O2+ 1 122.0362 -1.51 + 123.0679 C7H9NO+ 1 123.0679 -0.04 + 139.0627 C7H9NO2+ 1 139.0628 -0.54 + 153.0658 C7H9N2O2+ 1 153.0659 -0.67 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0385 43325.6 26 + 66.0463 39805.9 24 + 77.0384 56176.8 34 + 78.0465 53499.4 32 + 79.0542 304408.2 186 + 80.0492 7009.3 4 + 89.0385 403764.2 247 + 90.0463 1557793.4 954 + 95.049 70951.6 43 + 105.0447 74129.6 45 + 106.0413 25400.7 15 + 106.065 438807.2 268 + 107.0729 1629832.4 999 + 122.036 9088.4 5 + 123.0679 15199.7 9 + 139.0627 529978.2 324 + 153.0658 20567.3 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157207.txt b/Eawag/MSBNK-Eawag-EQ01157207.txt new file mode 100644 index 00000000000..d7f717b96cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157207.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01157207 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000l-9200000000-296d1a467a20a50cf896 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -2.62 + 52.0307 C4H4+ 1 52.0308 -0.62 + 53.0386 C4H5+ 1 53.0386 -0.14 + 63.0229 C5H3+ 1 63.0229 -0.76 + 64.0308 C5H4+ 1 64.0308 0.02 + 66.0463 C5H6+ 1 66.0464 -1.44 + 67.0416 C4H5N+ 1 67.0417 -1.18 + 77.0386 C6H5+ 1 77.0386 -0.19 + 78.0464 C6H6+ 1 78.0464 -0.45 + 79.0541 C6H7+ 1 79.0542 -1.17 + 89.0385 C7H5+ 1 89.0386 -0.76 + 90.0463 C7H6+ 1 90.0464 -0.57 + 95.0491 C6H7O+ 1 95.0491 -0.2 + 105.0446 C6H5N2+ 1 105.0447 -0.84 + 106.0651 C7H8N+ 1 106.0651 -0.31 + 107.0729 C7H9N+ 1 107.073 -0.35 + 139.0626 C7H9NO2+ 1 139.0628 -1.64 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 51.0228 32702.7 20 + 52.0307 10852.2 6 + 53.0386 84889.4 52 + 63.0229 29706.5 18 + 64.0308 65623.9 40 + 66.0463 34368.8 21 + 67.0416 12497.3 7 + 77.0386 88121.8 54 + 78.0464 39613.3 24 + 79.0541 145898.2 89 + 89.0385 1629763.9 999 + 90.0463 1406563.5 862 + 95.0491 129164.8 79 + 105.0446 165995.7 101 + 106.0651 300307.3 184 + 107.0729 277411.5 170 + 139.0626 100319.9 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157208.txt b/Eawag/MSBNK-Eawag-EQ01157208.txt new file mode 100644 index 00000000000..1ddc710051f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157208.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ01157208 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9000000000-10538b545a0195f7fd2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.5 + 51.0229 C4H3+ 1 51.0229 0.07 + 52.0307 C4H4+ 1 52.0308 -1.13 + 53.0385 C4H5+ 1 53.0386 -0.71 + 54.0463 C4H6+ 1 54.0464 -1.16 + 62.015 C5H2+ 1 62.0151 -1.02 + 63.0229 C5H3+ 1 63.0229 -0.1 + 64.0307 C5H4+ 1 64.0308 -0.22 + 65.0386 C5H5+ 1 65.0386 0.81 + 66.0463 C5H6+ 1 66.0464 -1.44 + 67.0417 C4H5N+ 1 67.0417 0.18 + 75.0229 C6H3+ 1 75.0229 -0.65 + 77.0385 C6H5+ 1 77.0386 -0.39 + 78.0464 C6H6+ 1 78.0464 -0.65 + 79.0541 C6H7+ 1 79.0542 -1.08 + 80.0493 C5H6N+ 1 80.0495 -1.65 + 89.0385 C7H5+ 1 89.0386 -0.76 + 90.0464 C7H6+ 1 90.0464 -0.24 + 95.049 C6H7O+ 1 95.0491 -1 + 105.0447 C6H5N2+ 1 105.0447 -0.48 + 106.0651 C7H8N+ 1 106.0651 -0.23 + 107.0729 C7H9N+ 1 107.073 -0.63 + 139.0631 C7H9NO2+ 1 139.0628 2.31 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 50.0151 22204.6 10 + 51.0229 117671.6 56 + 52.0307 12326.9 5 + 53.0385 85943.8 41 + 54.0463 19333.4 9 + 62.015 30122.7 14 + 63.0229 168935.1 81 + 64.0307 227146.5 109 + 65.0386 8056.2 3 + 66.0463 20980.8 10 + 67.0417 17073.1 8 + 75.0229 24471.4 11 + 77.0385 127823.2 61 + 78.0464 12499.8 6 + 79.0541 71464 34 + 80.0493 11540.4 5 + 89.0385 2063712.6 999 + 90.0464 502306 243 + 95.049 109165.1 52 + 105.0447 115926.5 56 + 106.0651 127238.1 61 + 107.0729 38365.1 18 + 139.0631 14101.1 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157209.txt b/Eawag/MSBNK-Eawag-EQ01157209.txt new file mode 100644 index 00000000000..da0797294dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157209.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01157209 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.894 min +MS$FOCUSED_ION: BASE_PEAK 153.0658 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9000000000-33e53d0f6a9c8d919795 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.57 + 51.0229 C4H3+ 1 51.0229 0.07 + 52.0307 C4H4+ 1 52.0308 -0.33 + 53.0386 C4H5+ 1 53.0386 -0.35 + 62.0152 C5H2+ 1 62.0151 1.13 + 63.0229 C5H3+ 1 63.0229 -0.1 + 64.0307 C5H4+ 1 64.0308 -0.46 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0465 C5H6+ 1 66.0464 1.22 + 75.0229 C6H3+ 1 75.0229 0.27 + 77.0386 C6H5+ 1 77.0386 0.2 + 79.0542 C6H7+ 1 79.0542 0.18 + 89.0385 C7H5+ 1 89.0386 -0.5 + 90.0464 C7H6+ 1 90.0464 -0.15 + 95.0492 C6H7O+ 1 95.0491 0.36 + 105.0446 C6H5N2+ 1 105.0447 -1.43 + 106.0652 C7H8N+ 1 106.0651 0.27 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 50.015 55931 34 + 51.0229 242053 150 + 52.0307 20451.8 12 + 53.0386 77352.7 48 + 62.0152 56980.6 35 + 63.0229 443360.5 275 + 64.0307 248330 154 + 65.0386 9318.9 5 + 66.0465 8791.6 5 + 75.0229 52940.4 32 + 77.0386 77297.6 47 + 79.0542 31128.9 19 + 89.0385 1608763 999 + 90.0464 105507 65 + 95.0492 73149.8 45 + 105.0446 70842.7 43 + 106.0652 40128.6 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157251.txt b/Eawag/MSBNK-Eawag-EQ01157251.txt new file mode 100644 index 00000000000..adf7627277b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157251.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01157251 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-195407955b084bf85055 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 1.61 + 151.0513 C7H7N2O2- 1 151.0513 -0.06 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9935 191952 8 + 151.0513 23179388 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157252.txt b/Eawag/MSBNK-Eawag-EQ01157252.txt new file mode 100644 index 00000000000..37160f1f6f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157252.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01157252 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-1900000000-ae916faf1c2f9faa34f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.29 + 151.0513 C7H7N2O2- 1 151.0513 -0.06 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9935 2718100.8 155 + 151.0513 17407382 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157253.txt b/Eawag/MSBNK-Eawag-EQ01157253.txt new file mode 100644 index 00000000000..b77d4a69352 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157253.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01157253 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6t-9800000000-90a8895280e3d1493b25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.12 + 151.0513 C7H7N2O2- 1 151.0513 -0.06 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9935 6310806 999 + 151.0513 5775416 914 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157254.txt b/Eawag/MSBNK-Eawag-EQ01157254.txt new file mode 100644 index 00000000000..88b2c362ac6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157254.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01157254 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9100000000-bec34882437b787a37ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.04 + 151.0513 C7H7N2O2- 1 151.0513 0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9934 8505547 999 + 151.0513 1218160.1 143 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157255.txt b/Eawag/MSBNK-Eawag-EQ01157255.txt new file mode 100644 index 00000000000..8c21980b390 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157255.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01157255 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-dfa8a3c0ce39a0a24539 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.29 + 151.0513 C7H7N2O2- 1 151.0513 0.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9935 8537333 999 + 151.0513 170022.3 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157256.txt b/Eawag/MSBNK-Eawag-EQ01157256.txt new file mode 100644 index 00000000000..d2646b4eb4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157256.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01157256 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-e300d28e6ef2c6d5e959 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9935 8888998 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157257.txt b/Eawag/MSBNK-Eawag-EQ01157257.txt new file mode 100644 index 00000000000..34c473cfd04 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157257.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01157257 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 8775934 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157258.txt b/Eawag/MSBNK-Eawag-EQ01157258.txt new file mode 100644 index 00000000000..1a2b75d5c0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157258.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01157258 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.04 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 8031429 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01157259.txt b/Eawag/MSBNK-Eawag-EQ01157259.txt new file mode 100644 index 00000000000..188bc296f07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01157259.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01157259 +RECORD_TITLE: 2-amino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11572 +CH$NAME: 2-amino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C1=CC=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3 +CH$LINK: CHEBI 66891 +CH$LINK: PUBCHEM CID:7444 +CH$LINK: INCHIKEY DSBIJCMXAIKKKI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.883 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 5936517.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01159309.txt b/Eawag/MSBNK-Eawag-EQ01159309.txt new file mode 100644 index 00000000000..1455df2172f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01159309.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01159309 +RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11593 +CH$NAME: Fluralaner +CH$NAME: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H17Cl2F6N3O3 +CH$EXACT_MASS: 555.0551158 +CH$SMILES: CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) +CH$LINK: PUBCHEM CID:25144319 +CH$LINK: INCHIKEY MLBZKOGAMRTSKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.565 min +MS$FOCUSED_ION: BASE_PEAK 556.0623 +MS$FOCUSED_ION: PRECURSOR_M/Z 556.0624 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0200-9100000000-0642915e961779ecb1fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 2 62.0151 0.41 + 63.0229 C5H3+ 2 63.0229 0.18 + 64.0182 C4H2N+ 1 64.0182 -0.3 + 65.0385 C5H5+ 2 65.0386 -0.6 + 74.0151 C6H2+ 2 74.0151 0.01 + 75.023 C6H3+ 2 75.0229 0.48 + 76.0185 C5H2N+ 1 76.0182 4.08 + 76.0308 C6H4+ 2 76.0308 0.13 + 77.0386 C6H5+ 2 77.0386 0.38 + 78.0339 C5H4N+ 1 78.0338 0.69 + 88.031 C7H4+ 1 88.0308 3.14 + 89.0386 C7H5+ 2 89.0386 -0.13 + 90.0468 C7H6+ 1 90.0464 4.13 + 95.0492 C6H7O+ 3 95.0491 0.74 + 102.0464 C8H6+ 3 102.0464 0.34 + 105.0449 C6H5N2+ 1 105.0447 1.6 + 108.9839 C6H2Cl+ 2 108.984 -0.29 + 114.0339 C8H4N+ 2 114.0338 0.63 + 116.0496 C8H6N+ 2 116.0495 0.84 + 202.0777 C16H10+ 6 202.0777 0.06 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 62.0151 657934.4 254 + 63.0229 1831524.6 709 + 64.0182 85954.7 33 + 65.0385 198468.5 76 + 74.0151 2301490.8 891 + 75.023 739001.1 286 + 76.0185 261606.5 101 + 76.0308 2579375.5 999 + 77.0386 678972.2 262 + 78.0339 168810.3 65 + 88.031 117011.6 45 + 89.0386 1873274.1 725 + 90.0468 88918 34 + 95.0492 287187.2 111 + 102.0464 1105751.4 428 + 105.0449 166630 64 + 108.9839 736190.9 285 + 114.0339 209300.8 81 + 116.0496 106847.5 41 + 202.0777 173240.3 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ01159357.txt b/Eawag/MSBNK-Eawag-EQ01159357.txt new file mode 100644 index 00000000000..627175c95ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01159357.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01159357 +RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11593 +CH$NAME: Fluralaner +CH$NAME: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H17Cl2F6N3O3 +CH$EXACT_MASS: 555.0551158 +CH$SMILES: CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) +CH$LINK: PUBCHEM CID:25144319 +CH$LINK: INCHIKEY MLBZKOGAMRTSKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.554 min +MS$FOCUSED_ION: BASE_PEAK 600.0533 +MS$FOCUSED_ION: PRECURSOR_M/Z 554.0478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-d926b6cac1f4f1ed9f51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.83 + 65.9985 C3NO- 1 65.9985 -0.12 + 67.0303 C3H3N2- 1 67.0302 1.46 + 68.9957 CF3- 1 68.9958 -0.6 + 76.0003 C2F2N- 1 76.0004 -1.47 + 85.0207 C3H2FN2- 1 85.0207 0 + 86.0163 C7H2- 2 86.0162 0.81 + 94.017 C4H2N2O- 1 94.0173 -3.22 + 95.0251 C4H3N2O- 1 95.0251 -0.13 + 113.0152 C4H2FN2O- 1 113.0157 -4.36 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.0146 99641.6 51 + 65.9985 1944342.8 999 + 67.0303 84811.6 43 + 68.9957 831803.5 427 + 76.0003 53844.6 27 + 85.0207 43500.8 22 + 86.0163 42524.4 21 + 94.017 37649.6 19 + 95.0251 259317.6 133 + 113.0152 135920.6 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ01159358.txt b/Eawag/MSBNK-Eawag-EQ01159358.txt new file mode 100644 index 00000000000..8e5cd19c96d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01159358.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01159358 +RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11593 +CH$NAME: Fluralaner +CH$NAME: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H17Cl2F6N3O3 +CH$EXACT_MASS: 555.0551158 +CH$SMILES: CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) +CH$LINK: PUBCHEM CID:25144319 +CH$LINK: INCHIKEY MLBZKOGAMRTSKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.554 min +MS$FOCUSED_ION: BASE_PEAK 600.0533 +MS$FOCUSED_ION: PRECURSOR_M/Z 554.0478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-b4d7be4cb0adecc86cb1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.48 + 65.9985 C3NO- 1 65.9985 -0.12 + 67.0301 C3H3N2- 1 67.0302 -0.47 + 68.9957 CF3- 1 68.9958 -0.6 + 95.0251 C4H3N2O- 1 95.0251 -0.05 + 113.016 C4H2FN2O- 3 113.0157 3.13 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.0146 91868.5 68 + 65.9985 1345584 999 + 67.0301 53918 40 + 68.9957 533585.3 396 + 95.0251 64331.9 47 + 113.016 41361.7 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01159359.txt b/Eawag/MSBNK-Eawag-EQ01159359.txt new file mode 100644 index 00000000000..5025afdf6c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01159359.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01159359 +RECORD_TITLE: Fluralaner; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11593 +CH$NAME: Fluralaner +CH$NAME: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H17Cl2F6N3O3 +CH$EXACT_MASS: 555.0551158 +CH$SMILES: CC1=C(C=CC(=C1)C2=NOC(C2)(C3=CC(=CC(=C3)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) +CH$LINK: PUBCHEM CID:25144319 +CH$LINK: INCHIKEY MLBZKOGAMRTSKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.554 min +MS$FOCUSED_ION: BASE_PEAK 600.0533 +MS$FOCUSED_ION: PRECURSOR_M/Z 554.0478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-8f6b1810ca67bdff4146 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.24 + 65.9985 C3NO- 1 65.9985 -0.12 + 68.9958 CF3- 1 68.9958 -0.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 65.0146 60742.2 70 + 65.9985 865101.4 999 + 68.9958 254573.1 293 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170151.txt b/Eawag/MSBNK-Eawag-EQ01170151.txt new file mode 100644 index 00000000000..84c257020c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170151.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01170151 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-48caa3b11f78565f4f61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 -0.43 + 45.9936 NO2- 1 45.9935 3.44 + 105.0216 C6H3NO- 1 105.022 -3.57 + 116.0141 C7H2NO- 1 116.0142 -0.36 + 181.0255 C7H5N2O4- 1 181.0255 0.2 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.9982 151244 6 + 45.9936 223611.9 9 + 105.0216 34527.7 1 + 116.0141 308943.1 12 + 181.0255 23991498 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170152.txt b/Eawag/MSBNK-Eawag-EQ01170152.txt new file mode 100644 index 00000000000..e3e4230bcc7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170152.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ01170152 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-2900000000-9efade959427609b6965 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -1.25 + 44.9982 CHO2- 1 44.9982 0.25 + 45.9935 NO2- 1 45.9935 0.37 + 65.9985 C3NO- 1 65.9985 -0.47 + 76.0191 C5H2N- 1 76.0193 -2.92 + 78.0349 C5H4N- 1 78.0349 -0.47 + 88.0192 C6H2N- 1 88.0193 -0.46 + 89.0269 C6H3N- 1 89.0271 -1.72 + 90.0346 C6H4N- 1 90.0349 -3.21 + 105.022 C6H3NO- 1 105.022 -0.38 + 106.0298 C6H4NO- 1 106.0298 -0.29 + 116.0142 C7H2NO- 1 116.0142 -0.16 + 121.0296 C7H5O2- 1 121.0295 0.74 + 122.0246 C6H4NO2- 1 122.0248 -1.3 + 123.0323 C6H5NO2- 1 123.0326 -2.28 + 134.0246 C7H4NO2- 1 134.0248 -0.84 + 135.02 C6H3N2O2- 1 135.02 -0.13 + 136.0279 C6H4N2O2- 1 136.0278 0.56 + 138.0196 C6H4NO3- 1 138.0197 -0.82 + 151.0276 C7H5NO3- 1 151.0275 0.58 + 152.023 C6H4N2O3- 1 152.0227 1.83 + 164.0224 C7H4N2O3- 1 164.0227 -2.34 + 181.0255 C7H5N2O4- 1 181.0255 0.04 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 41.9985 91030.3 8 + 44.9982 833890.2 76 + 45.9935 1795691.9 164 + 65.9985 95972.5 8 + 76.0191 110383.6 10 + 78.0349 38544.1 3 + 88.0192 163634.2 14 + 89.0269 40801.6 3 + 90.0346 78991.3 7 + 105.022 116321.2 10 + 106.0298 144454.7 13 + 116.0142 1379760 126 + 121.0296 166715.1 15 + 122.0246 128473.3 11 + 123.0323 39268.8 3 + 134.0246 155552.6 14 + 135.02 506835.5 46 + 136.0279 241099.8 22 + 138.0196 63705.4 5 + 151.0276 127718.1 11 + 152.023 78781.9 7 + 164.0224 72820.1 6 + 181.0255 10929972 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170153.txt b/Eawag/MSBNK-Eawag-EQ01170153.txt new file mode 100644 index 00000000000..a2daed61767 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170153.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ01170153 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0012-8900000000-1b2d043b5fe8981e0444 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -1.25 + 44.9982 CHO2- 1 44.9982 0.25 + 45.9935 NO2- 1 45.9935 0.2 + 50.0036 C3N- 1 50.0036 -0.71 + 65.9986 C3NO- 1 65.9985 0.8 + 74.0035 C5N- 1 74.0036 -2.21 + 76.0194 C5H2N- 1 76.0193 1.59 + 78.0348 C5H4N- 1 78.0349 -1.45 + 88.0192 C6H2N- 1 88.0193 -0.81 + 89.0271 C6H3N- 1 89.0271 0.42 + 90.0348 C6H4N- 1 90.0349 -1.43 + 92.0268 C6H4O- 1 92.0268 -0.06 + 105.0221 C6H3NO- 1 105.022 0.42 + 106.03 C6H4NO- 1 106.0298 1.51 + 116.0142 C7H2NO- 1 116.0142 0.37 + 119.0252 C6H3N2O- 1 119.0251 0.66 + 120.0093 C6H2NO2- 1 120.0091 1.47 + 121.0293 C7H5O2- 1 121.0295 -1.65 + 122.0249 C6H4NO2- 1 122.0248 1.58 + 134.0248 C7H4NO2- 1 134.0248 0.07 + 135.02 C6H3N2O2- 1 135.02 -0.01 + 136.028 C6H4N2O2- 1 136.0278 1.23 + 138.0197 C6H4NO3- 1 138.0197 0.06 + 151.0274 C7H5NO3- 1 151.0275 -0.93 + 152.0229 C6H4N2O3- 1 152.0227 1.13 + 181.0254 C7H5N2O4- 1 181.0255 -0.22 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 41.9985 129680.8 36 + 44.9982 1234740.9 350 + 45.9935 3520146.8 999 + 50.0036 87909.8 24 + 65.9986 165234.3 46 + 74.0035 124096.8 35 + 76.0194 298043.2 84 + 78.0348 75352.6 21 + 88.0192 438625.8 124 + 89.0271 59585.7 16 + 90.0348 101410.8 28 + 92.0268 46637.6 13 + 105.0221 156218.7 44 + 106.03 172516.6 48 + 116.0142 1372968.1 389 + 119.0252 60391.8 17 + 120.0093 59129.8 16 + 121.0293 257908.7 73 + 122.0249 333289.5 94 + 134.0248 83607.2 23 + 135.02 1641804.6 465 + 136.028 207648.9 58 + 138.0197 51908.2 14 + 151.0274 88690.4 25 + 152.0229 87154.6 24 + 181.0254 2266515 643 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170154.txt b/Eawag/MSBNK-Eawag-EQ01170154.txt new file mode 100644 index 00000000000..eadc779e9ed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170154.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01170154 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000b-9400000000-678c829b68562a236a7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 1.75 + 44.9982 CHO2- 1 44.9982 0.08 + 45.9934 NO2- 1 45.9935 -0.04 + 50.0036 C3N- 1 50.0036 -0.94 + 65.9986 C3NO- 1 65.9985 0.22 + 74.0035 C5N- 1 74.0036 -1.9 + 76.0191 C5H2N- 1 76.0193 -2.42 + 78.0349 C5H4N- 1 78.0349 -0.37 + 88.0192 C6H2N- 1 88.0193 -0.9 + 89.0269 C6H3N- 1 89.0271 -1.98 + 90.035 C6H4N- 1 90.0349 0.43 + 91.0188 C6H3O- 1 91.0189 -2.01 + 92.0268 C6H4O- 1 92.0268 0.6 + 105.022 C6H3NO- 1 105.022 0.28 + 106.0297 C6H4NO- 1 106.0298 -1.44 + 116.0141 C7H2NO- 1 116.0142 -0.88 + 118.0298 C7H4NO- 1 118.0298 -0.53 + 121.0296 C7H5O2- 1 121.0295 0.68 + 122.0248 C6H4NO2- 1 122.0248 0.45 + 134.0246 C7H4NO2- 1 134.0248 -0.95 + 135.02 C6H3N2O2- 1 135.02 0.33 + 136.0281 C6H4N2O2- 1 136.0278 2.02 + 151.0272 C7H5NO3- 1 151.0275 -1.64 + 152.0232 C6H4N2O3- 1 152.0227 3.23 + 181.025 C7H5N2O4- 1 181.0255 -2.49 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 41.9986 147456.8 35 + 44.9982 1000067.4 239 + 45.9934 4167730.2 999 + 50.0036 171659.3 41 + 65.9986 180829.8 43 + 74.0035 194239.6 46 + 76.0191 215706.4 51 + 78.0349 31651.2 7 + 88.0192 464250.8 111 + 89.0269 49032 11 + 90.035 108126.1 25 + 91.0188 64961.1 15 + 92.0268 69180.4 16 + 105.022 126056.6 30 + 106.0297 60607.9 14 + 116.0141 533263.2 127 + 118.0298 50533.2 12 + 121.0296 206229.9 49 + 122.0248 264800.3 63 + 134.0246 55768.2 13 + 135.02 1816672.5 435 + 136.0281 57680 13 + 151.0272 39717 9 + 152.0232 31549.7 7 + 181.025 227463 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170155.txt b/Eawag/MSBNK-Eawag-EQ01170155.txt new file mode 100644 index 00000000000..eec31ea8b52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170155.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01170155 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9200000000-af2c3d579d94c0bc62fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -0.34 + 44.9982 CHO2- 1 44.9982 0.08 + 45.9935 NO2- 1 45.9935 0.04 + 50.0036 C3N- 1 50.0036 -0.94 + 65.9985 C3NO- 1 65.9985 -0.24 + 74.0035 C5N- 1 74.0036 -1.7 + 76.0194 C5H2N- 1 76.0193 1.69 + 88.0191 C6H2N- 1 88.0193 -1.94 + 89.0272 C6H3N- 1 89.0271 1.36 + 90.0351 C6H4N- 1 90.0349 2.38 + 91.0189 C6H3O- 1 91.0189 0.09 + 92.0266 C6H4O- 1 92.0268 -2.3 + 105.022 C6H3NO- 1 105.022 -0.16 + 116.0138 C7H2NO- 1 116.0142 -3.38 + 121.0297 C7H5O2- 1 121.0295 1.94 + 122.0248 C6H4NO2- 1 122.0248 0.01 + 135.02 C6H3N2O2- 1 135.02 0.1 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 41.9985 128036.8 25 + 44.9982 958396.2 193 + 45.9935 4949772.5 999 + 50.0036 195716.9 39 + 65.9985 191883.5 38 + 74.0035 213713.8 43 + 76.0194 193532.3 39 + 88.0191 377001.2 76 + 89.0272 59545.2 12 + 90.0351 42970.6 8 + 91.0189 109272 22 + 92.0266 91193.4 18 + 105.022 267345 53 + 116.0138 202888.9 40 + 121.0297 150148 30 + 122.0248 107599.1 21 + 135.02 1700525 343 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170156.txt b/Eawag/MSBNK-Eawag-EQ01170156.txt new file mode 100644 index 00000000000..4836dd00a62 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170156.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ01170156 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9200000000-811b19929941741c037d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 0.84 + 44.9982 CHO2- 1 44.9982 0.17 + 45.9934 NO2- 1 45.9935 -0.04 + 50.0035 C3N- 1 50.0036 -1.47 + 65.9985 C3NO- 1 65.9985 -1.05 + 74.0036 C5N- 1 74.0036 0.06 + 76.0193 C5H2N- 1 76.0193 0.49 + 88.0192 C6H2N- 1 88.0193 -0.98 + 89.027 C6H3N- 1 89.0271 -1.21 + 90.0352 C6H4N- 1 90.0349 2.72 + 91.019 C6H3O- 1 91.0189 0.17 + 92.0266 C6H4O- 1 92.0268 -1.55 + 105.022 C6H3NO- 1 105.022 -0.16 + 116.0139 C7H2NO- 1 116.0142 -2.26 + 121.0295 C7H5O2- 1 121.0295 -0.01 + 122.025 C6H4NO2- 1 122.0248 1.77 + 134.0245 C7H4NO2- 1 134.0248 -1.64 + 135.02 C6H3N2O2- 1 135.02 -0.24 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 41.9986 96319.6 17 + 44.9982 716362.8 127 + 45.9934 5622035 999 + 50.0035 216170.5 38 + 65.9985 130408.5 23 + 74.0036 248406.6 44 + 76.0193 142137.2 25 + 88.0192 212926.1 37 + 89.027 51680.4 9 + 90.0352 35751.5 6 + 91.019 59412.4 10 + 92.0266 91001.3 16 + 105.022 483129.1 85 + 116.0139 39172.6 6 + 121.0295 92129.7 16 + 122.025 49839.4 8 + 134.0245 42698.7 7 + 135.02 1028235.3 182 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170157.txt b/Eawag/MSBNK-Eawag-EQ01170157.txt new file mode 100644 index 00000000000..74674af90d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170157.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01170157 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-37040f32482f2532503b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -1.25 + 44.9982 CHO2- 1 44.9982 -0.17 + 45.9935 NO2- 1 45.9935 0.12 + 50.0037 C3N- 1 50.0036 1.58 + 65.0035 C4HO- 1 65.0033 3.09 + 65.9985 C3NO- 1 65.9985 -0.47 + 74.0037 C5N- 1 74.0036 0.98 + 76.0193 C5H2N- 1 76.0193 0.49 + 88.0193 C6H2N- 1 88.0193 0.4 + 89.0272 C6H3N- 1 89.0271 0.68 + 105.022 C6H3NO- 1 105.022 -0.3 + 135.0197 C6H3N2O2- 1 135.02 -2.05 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 41.9985 72681.8 13 + 44.9982 425920.9 81 + 45.9935 5203489.5 999 + 50.0037 157014.3 30 + 65.0035 36791 7 + 65.9985 96480 18 + 74.0037 72974.5 14 + 76.0193 44994.6 8 + 88.0193 60813.8 11 + 89.0272 119654.1 22 + 105.022 270428.8 51 + 135.0197 183821.8 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170158.txt b/Eawag/MSBNK-Eawag-EQ01170158.txt new file mode 100644 index 00000000000..1a3814a554d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170158.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01170158 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-7ea0c5049a8b40fdfaef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 0.2 + 44.9983 CHO2- 1 44.9982 2.2 + 45.9934 NO2- 1 45.9935 -0.04 + 50.0035 C3N- 1 50.0036 -2.08 + 65.9985 C3NO- 1 65.9985 -0.36 + 88.0192 C6H2N- 1 88.0193 -1.33 + 89.0272 C6H3N- 1 89.0271 0.68 + 105.0221 C6H3NO- 1 105.022 0.79 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.9985 67717 11 + 44.9983 240567.5 41 + 45.9934 5835273 999 + 50.0035 178289.6 30 + 65.9985 72857.2 12 + 88.0192 68199 11 + 89.0272 86435.4 14 + 105.0221 56567.2 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170159.txt b/Eawag/MSBNK-Eawag-EQ01170159.txt new file mode 100644 index 00000000000..ffdc7e9c90c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170159.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01170159 +RECORD_TITLE: 2,4-dinitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11701 +CH$NAME: 2,4-dinitrotoluene +CH$NAME: 1-methyl-2,4-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=C(C(=C1)N(=O)=O)C +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 920 +CH$LINK: PUBCHEM CID:8461 +CH$LINK: INCHIKEY RMBFBMJGBANMMK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.095 min +MS$FOCUSED_ION: BASE_PEAK 181.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-f3330d2edca3cea4705b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9981 CHO2- 1 44.9982 -1.78 + 45.9934 NO2- 1 45.9935 -0.21 + 50.0036 C3N- 1 50.0036 -0.94 + 65.9986 C3NO- 1 65.9985 0.45 + 88.0192 C6H2N- 1 88.0193 -1.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.9981 164156 32 + 45.9934 5011417.5 999 + 50.0036 103291.8 20 + 65.9986 41200.4 8 + 88.0192 61334.7 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170251.txt b/Eawag/MSBNK-Eawag-EQ01170251.txt new file mode 100644 index 00000000000..496f8f09a90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170251.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01170251 +RECORD_TITLE: 2,6-dinitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11702 +CH$NAME: 2,6-dinitrotoluene +CH$NAME: 2-methyl-1,3-dinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N2O4 +CH$EXACT_MASS: 182.032756672 +CH$SMILES: O=N(=O)C1=CC=CC(=C1C)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 +CH$LINK: CHEBI 957 +CH$LINK: PUBCHEM CID:11813 +CH$LINK: INCHIKEY XTRDKALNCIHHNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.911 min +MS$FOCUSED_ION: BASE_PEAK 122.9695 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-4c54efce151d5861d2c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 -0.09 + 45.9936 NO2- 1 45.9935 2.44 + 89.0271 C6H3N- 1 89.0271 -0.44 + 105.0221 C6H3NO- 1 105.022 1.22 + 116.014 C7H2NO- 1 116.0142 -1.67 + 134.0249 C7H4NO2- 1 134.0248 1.44 + 151.0149 C6H3N2O3- 1 151.0149 -0.21 + 181.0255 C7H5N2O4- 1 181.0255 -0.13 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 44.9982 16426.5 26 + 45.9936 14134.8 22 + 89.0271 11514.7 18 + 105.0221 5738.9 9 + 116.014 7896.4 12 + 134.0249 2807.4 4 + 151.0149 73026 118 + 181.0255 616451.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170351.txt b/Eawag/MSBNK-Eawag-EQ01170351.txt new file mode 100644 index 00000000000..c58c515579f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170351.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01170351 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-d75642a939bf5e4c9ca1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0072 C6H3NO4- 1 153.0068 3.08 + 183.0047 C6H3N2O5- 1 183.0047 -0.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 153.0072 2425704 2 + 183.0047 1085350400 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170352.txt b/Eawag/MSBNK-Eawag-EQ01170352.txt new file mode 100644 index 00000000000..0fc740adec6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170352.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01170352 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-eb3659f337004d92b0d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0173 C5H3NO2- 1 109.0169 3.32 + 123.0086 C6H3O3- 1 123.0088 -1.3 + 137.0119 C6H3NO3- 1 137.0118 0.38 + 153.0067 C6H3NO4- 1 153.0068 -0.22 + 183.0047 C6H3N2O5- 1 183.0047 -0.39 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 109.0173 2254957 2 + 123.0086 22466358 22 + 137.0119 9961498 9 + 153.0067 52542464 52 + 183.0047 1008527424 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170353.txt b/Eawag/MSBNK-Eawag-EQ01170353.txt new file mode 100644 index 00000000000..81f137de8c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170353.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01170353 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-d5f6f6902311ed40dc79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 1.28 + 51.024 C4H3- 1 51.024 -0.46 + 79.0189 C5H3O- 1 79.0189 -0.09 + 95.0138 C5H3O2- 1 95.0139 -0.88 + 109.017 C5H3NO2- 1 109.0169 0.73 + 123.0088 C6H3O3- 1 123.0088 0 + 137.0118 C6H3NO3- 1 137.0118 -0.06 + 153.0068 C6H3NO4- 1 153.0068 0.08 + 183.0047 C6H3N2O5- 1 183.0047 -0.3 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 45.9935 9504661 19 + 51.024 8035225 16 + 79.0189 9134868 18 + 95.0138 20134820 41 + 109.017 15673503 32 + 123.0088 95561272 196 + 137.0118 62739968 129 + 153.0068 120520312 248 + 183.0047 484848576 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170354.txt b/Eawag/MSBNK-Eawag-EQ01170354.txt new file mode 100644 index 00000000000..8a67a5a38cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170354.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01170354 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0khj-2900000000-c3f3a69891858a6865e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 0.29 + 45.9935 NO2- 1 45.9935 0.62 + 51.0241 C4H3- 1 51.024 0.59 + 64.0192 C4H2N- 1 64.0193 -0.79 + 67.0189 C4H3O- 1 67.0189 0.11 + 68.998 C3HO2- 1 68.9982 -2.27 + 79.0188 C5H3O- 1 79.0189 -1.15 + 95.0138 C5H3O2- 1 95.0139 -0.08 + 109.0169 C5H3NO2- 1 109.0169 -0.39 + 120.0093 C6H2NO2- 1 120.0091 1.66 + 123.0088 C6H3O3- 1 123.0088 0.19 + 125.0119 C5H3NO3- 1 125.0118 0.71 + 137.0118 C6H3NO3- 1 137.0118 -0.29 + 153.0068 C6H3NO4- 1 153.0068 0.28 + 183.0046 C6H3N2O5- 1 183.0047 -0.64 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 41.9985 2736059.5 19 + 45.9935 31336602 221 + 51.0241 23791734 167 + 64.0192 2588512 18 + 67.0189 3668093.5 25 + 68.998 2699384.2 19 + 79.0188 17297406 122 + 95.0138 53363308 376 + 109.0169 95515432 673 + 120.0093 1940364.4 13 + 123.0088 134339360 947 + 125.0119 4722593 33 + 137.0118 112140544 791 + 153.0068 91185816 643 + 183.0046 141609600 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170355.txt b/Eawag/MSBNK-Eawag-EQ01170355.txt new file mode 100644 index 00000000000..fc4a92dcbf7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170355.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01170355 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4j-4900000000-c107b362225045784de6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -0.16 + 45.9934 NO2- 1 45.9935 -0.46 + 51.024 C4H3- 1 51.024 -0.31 + 52.0193 C3H2N- 1 52.0193 0.43 + 64.0193 C4H2N- 1 64.0193 -0.07 + 66.0111 C4H2O- 1 66.0111 0.18 + 67.019 C4H3O- 1 67.0189 0.8 + 68.9983 C3HO2- 1 68.9982 1.05 + 79.019 C5H3O- 1 79.0189 0.59 + 95.0138 C5H3O2- 1 95.0139 -0.32 + 109.0169 C5H3NO2- 1 109.0169 -0.18 + 120.0094 C6H2NO2- 1 120.0091 2.3 + 123.0088 C6H3O3- 1 123.0088 0.07 + 125.0123 C5H3NO3- 1 125.0118 4 + 137.0118 C6H3NO3- 1 137.0118 -0.17 + 153.0069 C6H3NO4- 1 153.0068 1.18 + 183.0046 C6H3N2O5- 1 183.0047 -0.64 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 41.9985 4422688.5 25 + 45.9934 53919680 309 + 51.024 33679088 193 + 52.0193 4043225.5 23 + 64.0193 2295464.8 13 + 66.0111 2571429.8 14 + 67.019 4803364 27 + 68.9983 3350737.8 19 + 79.019 10603515 60 + 95.0138 60998868 350 + 109.0169 173761344 999 + 120.0094 5143516.5 29 + 123.0088 82360008 473 + 125.0123 9518955 54 + 137.0118 68215840 392 + 153.0069 26412782 151 + 183.0046 24662578 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170356.txt b/Eawag/MSBNK-Eawag-EQ01170356.txt new file mode 100644 index 00000000000..7d6a9d4e7e3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170356.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01170356 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4j-6900000000-2e942b2b1a3018a96179 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -1.16 + 45.9934 NO2- 1 45.9935 -0.38 + 51.024 C4H3- 1 51.024 -0.31 + 52.0194 C3H2N- 1 52.0193 2.19 + 53.0032 C3HO- 1 53.0033 -1.44 + 64.0192 C4H2N- 1 64.0193 -1.74 + 66.0112 C4H2O- 1 66.0111 1.1 + 67.019 C4H3O- 1 67.0189 1.48 + 68.9984 C3HO2- 1 68.9982 2.27 + 79.019 C5H3O- 1 79.0189 0.49 + 95.0138 C5H3O2- 1 95.0139 -1.04 + 109.0169 C5H3NO2- 1 109.0169 -0.32 + 120.0092 C6H2NO2- 1 120.0091 0.52 + 123.0087 C6H3O3- 1 123.0088 -0.31 + 125.0117 C5H3NO3- 1 125.0118 -0.76 + 137.0119 C6H3NO3- 1 137.0118 0.16 + 153.007 C6H3NO4- 1 153.0068 1.68 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 41.9985 3546855.2 18 + 45.9934 72930368 388 + 51.024 35519576 188 + 52.0194 6295476.5 33 + 53.0032 1809494.4 9 + 64.0192 2569185.8 13 + 66.0112 3387408 18 + 67.019 5280536 28 + 68.9984 4785514.5 25 + 79.019 9962514 53 + 95.0138 57538944 306 + 109.0169 187754736 999 + 120.0092 5870142 31 + 123.0087 33464950 178 + 125.0117 8372515.5 44 + 137.0119 22895110 121 + 153.007 6311345 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170357.txt b/Eawag/MSBNK-Eawag-EQ01170357.txt new file mode 100644 index 00000000000..b6305ca8b00 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170357.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01170357 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052b-9300000000-7a16174efdba672beec8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 0.48 + 45.9934 NO2- 1 45.9935 -0.21 + 50.0036 C3N- 1 50.0036 -1.01 + 51.0241 C4H3- 1 51.024 0.59 + 52.0192 C3H2N- 1 52.0193 -0.96 + 53.0033 C3HO- 1 53.0033 0.22 + 62.0164 C5H2- 1 62.0162 3.88 + 64.0192 C4H2N- 1 64.0193 -0.67 + 65.0033 C4HO- 1 65.0033 -0.2 + 65.9986 C3NO- 1 65.9985 0.8 + 67.0191 C4H3O- 1 67.0189 2.39 + 68.9981 C3HO2- 1 68.9982 -1.16 + 79.019 C5H3O- 1 79.0189 0.78 + 92.0141 C5H2NO- 1 92.0142 -1.44 + 95.0138 C5H3O2- 1 95.0139 -0.96 + 109.0169 C5H3NO2- 1 109.0169 -0.6 + 123.0086 C6H3O3- 1 123.0088 -1.55 + 125.0116 C5H3NO3- 1 125.0118 -1.86 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 41.9986 6135554 50 + 45.9934 121869104 999 + 50.0036 1891307.1 15 + 51.0241 28506454 233 + 52.0192 3879461.8 31 + 53.0033 2255772.8 18 + 62.0164 2266808 18 + 64.0192 3484513.5 28 + 65.0033 4757673 39 + 65.9986 2171971.5 17 + 67.0191 2465811.8 20 + 68.9981 6605988.5 54 + 79.019 5766722 47 + 92.0141 2853846 23 + 95.0138 22094760 181 + 109.0169 78028096 639 + 123.0086 2672970.2 21 + 125.0116 3672072.2 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170358.txt b/Eawag/MSBNK-Eawag-EQ01170358.txt new file mode 100644 index 00000000000..1c37b3ad90f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170358.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01170358 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-93b7af08aa262c51e8b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 1.57 + 45.9934 NO2- 1 45.9935 -0.21 + 49.0084 C4H- 1 49.0084 1.25 + 51.024 C4H3- 1 51.024 -0.01 + 53.0033 C3HO- 1 53.0033 -0.58 + 62.0162 C5H2- 1 62.0162 0.19 + 64.0193 C4H2N- 1 64.0193 0.41 + 65.0034 C4HO- 1 65.0033 1.33 + 68.9983 C3HO2- 1 68.9982 0.83 + 79.0191 C5H3O- 1 79.0189 1.55 + 95.0139 C5H3O2- 1 95.0139 0.96 + 109.017 C5H3NO2- 1 109.0169 0.66 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 41.9986 5135028.5 31 + 45.9934 161101712 999 + 49.0084 2784989.8 17 + 51.024 14893753 92 + 53.0033 2692655.2 16 + 62.0162 3158518.2 19 + 64.0193 3430876.5 21 + 65.0034 3954775 24 + 68.9983 4283114.5 26 + 79.0191 2526200.8 15 + 95.0139 5614021 34 + 109.017 12886565 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01170359.txt b/Eawag/MSBNK-Eawag-EQ01170359.txt new file mode 100644 index 00000000000..9c99c35f020 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01170359.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01170359 +RECORD_TITLE: 2,4-dinitrophenol; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11703 +CH$NAME: 2,4-dinitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4N2O5 +CH$EXACT_MASS: 184.012021228 +CH$SMILES: O=N(=O)C1=CC=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +CH$LINK: CHEBI 42017 +CH$LINK: PUBCHEM CID:1493 +CH$LINK: INCHIKEY UFBJCMHMOXMLKC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.877 min +MS$FOCUSED_ION: BASE_PEAK 183.0046 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0047 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-e8fcc85e2101add84cc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -1.34 + 45.9934 NO2- 1 45.9935 -0.29 + 49.0083 C4H- 1 49.0084 -0.61 + 51.0241 C4H3- 1 51.024 1.56 + 53.0033 C3HO- 1 53.0033 0.72 + 62.0164 C5H2- 1 62.0162 2.84 + 65.0032 C4HO- 1 65.0033 -1.96 + 68.9982 C3HO2- 1 68.9982 0.39 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.9985 2380831.2 16 + 45.9934 147007024 999 + 49.0083 2469785.8 16 + 51.0241 2406107.5 16 + 53.0033 1884238.4 12 + 62.0164 3227514.2 21 + 65.0032 3299270 22 + 68.9982 3132213.5 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ01176851.txt b/Eawag/MSBNK-Eawag-EQ01176851.txt new file mode 100644 index 00000000000..42fc7069715 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01176851.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01176851 +RECORD_TITLE: 1,3,5-trinitrobenzene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11768 +CH$NAME: 1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O6 +CH$EXACT_MASS: 213.002184816 +CH$SMILES: O=N(=O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H +CH$LINK: CHEBI 48113 +CH$LINK: PUBCHEM CID:7434 +CH$LINK: INCHIKEY UATJOMSPNYCXIX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-237 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.439 min +MS$FOCUSED_ION: BASE_PEAK 244.0211 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1090000000-58732a09365cf7de1d7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0115 C4HN- 1 63.0114 0.16 + 64.0193 C4H2N- 1 64.0193 -0.07 + 65.0032 C4HO- 1 65.0033 -1.49 + 65.9985 C3NO- 1 65.9985 -1.05 + 92.0141 C5H2NO- 1 92.0142 -1.11 + 138.0071 C5H2N2O3- 1 138.0071 -0.14 + 211.9949 C6H2N3O6- 1 211.9949 -0.01 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.0115 150196.9 39 + 64.0193 210611.4 54 + 65.0032 16350.3 4 + 65.9985 22655.2 5 + 92.0141 123768.3 32 + 138.0071 25033.4 6 + 211.9949 3837657.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01176852.txt b/Eawag/MSBNK-Eawag-EQ01176852.txt new file mode 100644 index 00000000000..a5ec4fcd726 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01176852.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01176852 +RECORD_TITLE: 1,3,5-trinitrobenzene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11768 +CH$NAME: 1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O6 +CH$EXACT_MASS: 213.002184816 +CH$SMILES: O=N(=O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H +CH$LINK: CHEBI 48113 +CH$LINK: PUBCHEM CID:7434 +CH$LINK: INCHIKEY UATJOMSPNYCXIX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-237 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.439 min +MS$FOCUSED_ION: BASE_PEAK 244.0211 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9030000000-e7eeb48a6797119a1cba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.94 + 63.0114 C4HN- 1 63.0114 -0.38 + 64.0193 C4H2N- 1 64.0193 0.17 + 65.0033 C4HO- 1 65.0033 0.62 + 65.9985 C3NO- 1 65.9985 -0.24 + 89.9985 C5NO- 1 89.9985 -0.15 + 92.0141 C5H2NO- 1 92.0142 -0.86 + 136.004 C6H2NO3- 1 136.004 0.15 + 138.0072 C5H2N2O3- 1 138.0071 1.08 + 164.994 C6HN2O4- 1 164.9942 -0.86 + 211.9948 C6H2N3O6- 1 211.9949 -0.37 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0036 20834.5 40 + 63.0114 347880 681 + 64.0193 449779.3 880 + 65.0033 49433 96 + 65.9985 51694 101 + 89.9985 19725.5 38 + 92.0141 246427.2 482 + 136.004 33789.6 66 + 138.0072 15200.2 29 + 164.994 79730.5 156 + 211.9948 510074.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01176853.txt b/Eawag/MSBNK-Eawag-EQ01176853.txt new file mode 100644 index 00000000000..72bd1ceff00 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01176853.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01176853 +RECORD_TITLE: 1,3,5-trinitrobenzene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11768 +CH$NAME: 1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O6 +CH$EXACT_MASS: 213.002184816 +CH$SMILES: O=N(=O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H +CH$LINK: CHEBI 48113 +CH$LINK: PUBCHEM CID:7434 +CH$LINK: INCHIKEY UATJOMSPNYCXIX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-237 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.439 min +MS$FOCUSED_ION: BASE_PEAK 244.0211 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9100000000-1eec0bdd8e4ed387e92d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -1.93 + 63.0114 C4HN- 1 63.0114 -0.38 + 64.0193 C4H2N- 1 64.0193 -0.31 + 65.0034 C4HO- 1 65.0033 1.21 + 65.9986 C3NO- 1 65.9985 0.34 + 68.9983 C3HO2- 1 68.9982 1.38 + 89.9983 C5NO- 1 89.9985 -3.12 + 92.014 C5H2NO- 1 92.0142 -1.52 + 136.0041 C6H2NO3- 1 136.004 0.6 + 164.9941 C6HN2O4- 1 164.9942 -0.31 + 211.9946 C6H2N3O6- 1 211.9949 -1.31 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0035 13827.3 39 + 63.0114 350529.5 999 + 64.0193 340930.1 971 + 65.0034 50604.7 144 + 65.9986 51066.2 145 + 68.9983 44901.2 127 + 89.9983 13181.5 37 + 92.014 117380.1 334 + 136.0041 28916 82 + 164.9941 109605.5 312 + 211.9946 12550.6 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01176854.txt b/Eawag/MSBNK-Eawag-EQ01176854.txt new file mode 100644 index 00000000000..3f8fd0f109c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01176854.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01176854 +RECORD_TITLE: 1,3,5-trinitrobenzene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11768 +CH$NAME: 1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O6 +CH$EXACT_MASS: 213.002184816 +CH$SMILES: O=N(=O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H +CH$LINK: CHEBI 48113 +CH$LINK: PUBCHEM CID:7434 +CH$LINK: INCHIKEY UATJOMSPNYCXIX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-237 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.439 min +MS$FOCUSED_ION: BASE_PEAK 244.0211 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-2d03b11f7f291a552b8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.44 + 61.0085 C5H- 1 61.0084 2.15 + 62.0162 C5H2- 1 62.0162 0.69 + 63.0114 C4HN- 1 63.0114 -0.38 + 64.0193 C4H2N- 1 64.0193 0.05 + 65.0033 C4HO- 1 65.0033 0.39 + 65.9985 C3NO- 1 65.9985 -0.24 + 68.9982 C3HO2- 1 68.9982 -0.39 + 74.0038 C5N- 1 74.0036 2.22 + 89.9983 C5NO- 1 89.9985 -2.19 + 92.0143 C5H2NO- 1 92.0142 0.88 + 136.0043 C6H2NO3- 1 136.004 1.84 + 164.9942 C6HN2O4- 1 164.9942 -0.03 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 50.0036 17150 52 + 61.0085 10886 33 + 62.0162 11079.8 34 + 63.0114 325146.3 999 + 64.0193 233743.4 718 + 65.0033 41686.7 128 + 65.9985 52216.9 160 + 68.9982 62031.6 190 + 74.0038 27994.3 86 + 89.9983 12784.5 39 + 92.0143 32279.1 99 + 136.0043 10454.3 32 + 164.9942 67234.8 206 +// diff --git a/Eawag/MSBNK-Eawag-EQ01176855.txt b/Eawag/MSBNK-Eawag-EQ01176855.txt new file mode 100644 index 00000000000..8812cf05c45 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01176855.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01176855 +RECORD_TITLE: 1,3,5-trinitrobenzene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11768 +CH$NAME: 1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O6 +CH$EXACT_MASS: 213.002184816 +CH$SMILES: O=N(=O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H +CH$LINK: CHEBI 48113 +CH$LINK: PUBCHEM CID:7434 +CH$LINK: INCHIKEY UATJOMSPNYCXIX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-237 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.439 min +MS$FOCUSED_ION: BASE_PEAK 244.0211 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-47a4532d6c76b0d3663c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 49.0085 C4H- 1 49.0084 2.19 + 50.0036 C3N- 1 50.0036 0.28 + 61.0083 C5H- 1 61.0084 -0.47 + 62.0038 C4N- 1 62.0036 3.01 + 62.0163 C5H2- 1 62.0162 1.55 + 63.0114 C4HN- 1 63.0114 -0.5 + 64.0193 C4H2N- 1 64.0193 0.05 + 65.0033 C4HO- 1 65.0033 0.74 + 65.9987 C3NO- 1 65.9985 1.84 + 68.9983 C3HO2- 1 68.9982 0.83 + 74.0035 C5N- 1 74.0036 -1.08 + 89.0034 C6HO- 1 89.0033 1.43 + 89.9984 C5NO- 1 89.9985 -1 + 164.9944 C6HN2O4- 1 164.9942 1.35 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 49.0085 13754.5 49 + 50.0036 16916.6 61 + 61.0083 21953.7 79 + 62.0038 10452.3 37 + 62.0163 14684.1 53 + 63.0114 275089.7 999 + 64.0193 151162.9 548 + 65.0033 33952.9 123 + 65.9987 31493.6 114 + 68.9983 53132.9 192 + 74.0035 34746.3 126 + 89.0034 17952 65 + 89.9984 13269.3 48 + 164.9944 26560.3 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ01176856.txt b/Eawag/MSBNK-Eawag-EQ01176856.txt new file mode 100644 index 00000000000..0ae523d71da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01176856.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01176856 +RECORD_TITLE: 1,3,5-trinitrobenzene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11768 +CH$NAME: 1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O6 +CH$EXACT_MASS: 213.002184816 +CH$SMILES: O=N(=O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H +CH$LINK: CHEBI 48113 +CH$LINK: PUBCHEM CID:7434 +CH$LINK: INCHIKEY UATJOMSPNYCXIX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-237 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.439 min +MS$FOCUSED_ION: BASE_PEAK 244.0211 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-440775387df4c4dbe291 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 49.0084 C4H- 1 49.0084 0.79 + 50.0037 C3N- 1 50.0036 1.89 + 61.0083 C5H- 1 61.0084 -0.97 + 62.0036 C4N- 1 62.0036 -0.62 + 62.0163 C5H2- 1 62.0162 1.3 + 63.0114 C4HN- 1 63.0114 -0.62 + 64.0193 C4H2N- 1 64.0193 0.29 + 65.0033 C4HO- 1 65.0033 0.04 + 65.9986 C3NO- 1 65.9985 1.26 + 68.9983 C3HO2- 1 68.9982 0.72 + 74.0036 C5N- 1 74.0036 -0.25 + 77.0034 C5HO- 1 77.0033 1.76 + 89.003 C6HO- 1 89.0033 -3.12 + 89.9986 C5NO- 1 89.9985 1.12 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 49.0084 21360.9 112 + 50.0037 21398.5 112 + 61.0083 49501.6 260 + 62.0036 10692.1 56 + 62.0163 31876.9 167 + 63.0114 189841.5 999 + 64.0193 91653.6 482 + 65.0033 25179.5 132 + 65.9986 33527.1 176 + 68.9983 36402.8 191 + 74.0036 30425.6 160 + 77.0034 13022.7 68 + 89.003 17000.9 89 + 89.9986 11078.7 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ01176857.txt b/Eawag/MSBNK-Eawag-EQ01176857.txt new file mode 100644 index 00000000000..d1ce1a1fcf5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01176857.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01176857 +RECORD_TITLE: 1,3,5-trinitrobenzene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11768 +CH$NAME: 1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O6 +CH$EXACT_MASS: 213.002184816 +CH$SMILES: O=N(=O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H +CH$LINK: CHEBI 48113 +CH$LINK: PUBCHEM CID:7434 +CH$LINK: INCHIKEY UATJOMSPNYCXIX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-237 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.439 min +MS$FOCUSED_ION: BASE_PEAK 244.0211 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-59c4be71d96e7159a292 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 49.0084 C4H- 1 49.0084 0.09 + 50.0036 C3N- 1 50.0036 -1.24 + 61.0083 C5H- 1 61.0084 -0.97 + 62.0035 C4N- 1 62.0036 -1.24 + 62.0161 C5H2- 1 62.0162 -0.85 + 63.0114 C4HN- 1 63.0114 -0.56 + 64.0191 C4H2N- 1 64.0193 -3.17 + 65.0033 C4HO- 1 65.0033 0.62 + 65.9985 C3NO- 1 65.9985 -0.24 + 68.9983 C3HO2- 1 68.9982 1.49 + 74.0035 C5N- 1 74.0036 -2.01 + 77.0036 C5HO- 1 77.0033 4.54 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 49.0084 30915.3 287 + 50.0036 9113.5 84 + 61.0083 61110.1 567 + 62.0035 11095 103 + 62.0161 36630.4 340 + 63.0114 107539.6 999 + 64.0191 33689 312 + 65.0033 11157.9 103 + 65.9985 15357.8 142 + 68.9983 26841 249 + 74.0035 21705.8 201 + 77.0036 8914 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179351.txt b/Eawag/MSBNK-Eawag-EQ01179351.txt new file mode 100644 index 00000000000..446c22b1244 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179351.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01179351 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-5a2f88adc9eee2250a7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 2.04 + 195.9998 C6H2N3O5- 1 196 -0.78 + 226.0106 C7H4N3O6- 1 226.0106 -0.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 50.0037 316969.4 2 + 195.9998 2203949 18 + 226.0106 116909960 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179352.txt b/Eawag/MSBNK-Eawag-EQ01179352.txt new file mode 100644 index 00000000000..db3c121dff8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179352.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ01179352 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-2390000000-62e189dfbc765a550398 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.33 + 62.0036 C4N- 1 62.0036 -0.25 + 64.0193 C4H2N- 1 64.0193 0.17 + 65.0145 C3HN2- 1 65.0145 -1.07 + 65.9985 C3NO- 1 65.9985 -0.36 + 68.998 C3HO2- 1 68.9982 -2.82 + 74.0036 C5N- 1 74.0036 0.26 + 75.0115 C5HN- 1 75.0114 0.48 + 76.0192 C5H2N- 1 76.0193 -0.51 + 88.0194 C6H2N- 1 88.0193 1.36 + 89.0143 C5HN2- 1 89.0145 -2.89 + 92.014 C5H2NO- 1 92.0142 -2.1 + 94.0298 C5H4NO- 1 94.0298 -0.49 + 95.0139 C5H3O2- 1 95.0139 0.96 + 103.0063 C6HNO- 1 103.0064 -1 + 104.0142 C6H2NO- 1 104.0142 0.12 + 105.0222 C6H3NO- 1 105.022 1.37 + 113.9983 C7NO- 1 113.9985 -1.85 + 120.0093 C6H2NO2- 1 120.0091 1.98 + 122.0248 C6H4NO2- 1 122.0248 0.2 + 134.0118 C6H2N2O2- 1 134.0122 -2.53 + 135.0202 C6H3N2O2- 1 135.02 1.79 + 136.0043 C6H2NO3- 1 136.004 2.28 + 136.0162 C7H4O3- 1 136.0166 -2.67 + 138.0196 C6H4NO3- 1 138.0197 -0.38 + 151.0144 C6H3N2O3- 1 151.0149 -3.14 + 164.0104 C6H2N3O3- 1 164.0102 1.4 + 166.0017 C6H2N2O4- 1 166.002 -1.85 + 167.0098 C6H3N2O4- 1 167.0098 -0.35 + 181.0127 C6H3N3O4- 1 181.0129 -1.04 + 183.0046 C6H3N2O5- 1 183.0047 -0.8 + 195.9998 C6H2N3O5- 1 196 -0.78 + 197.0073 C6H3N3O5- 1 197.0078 -2.47 + 198.0155 C6H4N3O5- 1 198.0156 -0.67 + 226.0106 C7H4N3O6- 1 226.0106 0.18 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 50.0036 2396501 44 + 62.0036 648812.5 12 + 64.0193 1991926.6 36 + 65.0145 591581.4 10 + 65.9985 1628189.5 30 + 68.998 323040.6 5 + 74.0036 717816.9 13 + 75.0115 440978 8 + 76.0192 2496023 46 + 88.0194 1355744.1 25 + 89.0143 671064.2 12 + 92.014 495410.3 9 + 94.0298 609092 11 + 95.0139 413578.8 7 + 103.0063 1591911 29 + 104.0142 1886286.6 34 + 105.0222 478242.5 8 + 113.9983 840412 15 + 120.0093 1465020 27 + 122.0248 563863.9 10 + 134.0118 872119 16 + 135.0202 367761.4 6 + 136.0043 482632.6 8 + 136.0162 352885.2 6 + 138.0196 347238.6 6 + 151.0144 830040.6 15 + 164.0104 615318.8 11 + 166.0017 683395.5 12 + 167.0098 858569 15 + 181.0127 609116.6 11 + 183.0046 909491.1 16 + 195.9998 8903770 165 + 197.0073 361776.2 6 + 198.0155 406107.3 7 + 226.0106 53895112 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179353.txt b/Eawag/MSBNK-Eawag-EQ01179353.txt new file mode 100644 index 00000000000..2cda4fb47f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179353.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ01179353 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-9610000000-1174adced6be647d118a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.06 + 62.0037 C4N- 1 62.0036 0.79 + 63.0115 C4HN- 1 63.0114 0.22 + 63.0239 C5H3- 1 63.024 -1.28 + 64.0193 C4H2N- 1 64.0193 -0.07 + 65.0146 C3HN2- 1 65.0145 1.52 + 65.9985 C3NO- 1 65.9985 -0.82 + 68.9982 C3HO2- 1 68.9982 -0.61 + 74.0036 C5N- 1 74.0036 0.26 + 75.0114 C5HN- 1 75.0114 -0.54 + 76.0192 C5H2N- 1 76.0193 -0.31 + 88.0193 C6H2N- 1 88.0193 0.06 + 89.0146 C5HN2- 1 89.0145 1.31 + 89.9986 C5NO- 1 89.9985 0.7 + 91.0189 C6H3O- 1 91.0189 -0.42 + 92.0141 C5H2NO- 1 92.0142 -0.7 + 94.0297 C5H4NO- 1 94.0298 -1.22 + 95.0143 C5H3O2- 1 95.0139 4.82 + 103.0063 C6HNO- 1 103.0064 -0.78 + 104.0141 C6H2NO- 1 104.0142 -0.61 + 105.0224 C6H3NO- 1 105.022 3.26 + 108.0216 C6H4O2- 1 108.0217 -0.43 + 113.9985 C7NO- 1 113.9985 -0.24 + 120.0087 C6H2NO2- 1 120.0091 -3.11 + 122.025 C6H4NO2- 1 122.0248 2.08 + 125.0113 C5H3NO3- 1 125.0118 -4.48 + 134.0122 C6H2N2O2- 1 134.0122 0.43 + 135.0195 C6H3N2O2- 1 135.02 -3.63 + 136.0039 C6H2NO3- 1 136.004 -0.86 + 136.0162 C7H4O3- 1 136.0166 -3.23 + 137.0114 C6H3NO3- 1 137.0118 -3.52 + 138.0196 C6H4NO3- 1 138.0197 -0.49 + 151.0152 C6H3N2O3- 1 151.0149 1.61 + 164.0103 C6H2N3O3- 1 164.0102 0.84 + 167.01 C6H3N2O4- 1 167.0098 1.11 + 181.0129 C6H3N3O4- 1 181.0129 0.05 + 183.0051 C6H3N2O5- 1 183.0047 1.95 + 195.9997 C6H2N3O5- 1 196 -1.33 + 226.0108 C7H4N3O6- 1 226.0106 1.26 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 50.0036 3989516.5 801 + 62.0037 777770.3 156 + 63.0115 1076323.9 216 + 63.0239 279022.3 56 + 64.0193 3770077 757 + 65.0146 568254.9 114 + 65.9985 1984889.4 398 + 68.9982 1181333.6 237 + 74.0036 1175823.5 236 + 75.0114 606210.2 121 + 76.0192 3648662.5 732 + 88.0193 1759563.6 353 + 89.0146 469799.1 94 + 89.9986 392059 78 + 91.0189 226148.7 45 + 92.0141 1048295.6 210 + 94.0297 260849 52 + 95.0143 387190.4 77 + 103.0063 1845658.2 370 + 104.0141 2622120 526 + 105.0224 531137.9 106 + 108.0216 313063 62 + 113.9985 926218.5 186 + 120.0087 1181360 237 + 122.025 277981.9 55 + 125.0113 210785.1 42 + 134.0122 738926.1 148 + 135.0195 321888.8 64 + 136.0039 1106530.9 222 + 136.0162 366692.6 73 + 137.0114 312693.9 62 + 138.0196 220341.5 44 + 151.0152 467338.4 93 + 164.0103 943802.2 189 + 167.01 1272829.2 255 + 181.0129 233975.7 46 + 183.0051 609297.3 122 + 195.9997 1992416.5 400 + 226.0108 4973583 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179354.txt b/Eawag/MSBNK-Eawag-EQ01179354.txt new file mode 100644 index 00000000000..0b59c6be4b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179354.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ01179354 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0wor-9200000000-445c7502072fca3b8ed9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.48 + 62.0036 C4N- 1 62.0036 -0.68 + 63.0114 C4HN- 1 63.0114 -0.08 + 63.024 C5H3- 1 63.024 -0.13 + 64.0193 C4H2N- 1 64.0193 -0.07 + 65.0033 C4HO- 1 65.0033 0.62 + 65.0144 C3HN2- 1 65.0145 -1.18 + 65.9986 C3NO- 1 65.9985 0.45 + 68.9982 C3HO2- 1 68.9982 0.06 + 74.0036 C5N- 1 74.0036 0.36 + 75.0114 C5HN- 1 75.0114 -1.05 + 76.0192 C5H2N- 1 76.0193 -0.61 + 80.0269 C5H4O- 1 80.0268 2.02 + 88.0192 C6H2N- 1 88.0193 -0.55 + 89.0146 C5HN2- 1 89.0145 0.62 + 89.9985 C5NO- 1 89.9985 -0.41 + 91.0189 C6H3O- 1 91.0189 0.09 + 92.0145 C5H2NO- 1 92.0142 3.53 + 94.0296 C5H4NO- 1 94.0298 -2.19 + 95.0139 C5H3O2- 1 95.0139 0.96 + 103.0065 C6HNO- 1 103.0064 0.93 + 104.0142 C6H2NO- 1 104.0142 -0.1 + 105.0225 C6H3NO- 1 105.022 4.42 + 108.0215 C6H4O2- 1 108.0217 -1.28 + 113.9986 C7NO- 1 113.9985 0.56 + 120.0094 C6H2NO2- 1 120.0091 2.3 + 122.0249 C6H4NO2- 1 122.0248 1.52 + 134.0118 C6H2N2O2- 1 134.0122 -2.87 + 136.0041 C6H2NO3- 1 136.004 0.71 + 137.012 C6H3NO3- 1 137.0118 1.39 + 151.0148 C6H3N2O3- 1 151.0149 -0.91 + 164.0105 C6H2N3O3- 1 164.0102 2.14 + 166.0016 C6H2N2O4- 1 166.002 -2.58 + 167.0097 C6H3N2O4- 1 167.0098 -0.72 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 50.0036 4278627.5 847 + 62.0036 787967.4 156 + 63.0114 1962855.8 388 + 63.024 951683.8 188 + 64.0193 4014700 794 + 65.0033 323278.3 64 + 65.0144 273429.4 54 + 65.9986 1979922 391 + 68.9982 1965125.6 389 + 74.0036 1674408.6 331 + 75.0114 890071.4 176 + 76.0192 5045928.5 999 + 80.0269 282290.9 55 + 88.0192 2020804.9 400 + 89.0146 395661.4 78 + 89.9985 482571.4 95 + 91.0189 551545.1 109 + 92.0145 490688.8 97 + 94.0296 195736.4 38 + 95.0139 515835.1 102 + 103.0065 1464415.2 289 + 104.0142 1169734.8 231 + 105.0225 309416.8 61 + 108.0215 338409.7 66 + 113.9986 728478.3 144 + 120.0094 669396.8 132 + 122.0249 263608 52 + 134.0118 421217.9 83 + 136.0041 706131.9 139 + 137.012 738894.3 146 + 151.0148 260490.1 51 + 164.0105 537921.2 106 + 166.0016 368354 72 + 167.0097 812113.4 160 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179355.txt b/Eawag/MSBNK-Eawag-EQ01179355.txt new file mode 100644 index 00000000000..860f5a5b40d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179355.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ01179355 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0j6r-9100000000-6af0e1fbf3f0f6f18a45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.09 + 53.0032 C3HO- 1 53.0033 -1.94 + 62.0037 C4N- 1 62.0036 0.79 + 62.0163 C5H2- 1 62.0162 0.87 + 63.0114 C4HN- 1 63.0114 -0.02 + 63.024 C5H3- 1 63.024 -0.37 + 64.0192 C4H2N- 1 64.0193 -0.79 + 65.0034 C4HO- 1 65.0033 1.8 + 65.0146 C3HN2- 1 65.0145 0.93 + 65.9985 C3NO- 1 65.9985 -0.59 + 68.9981 C3HO2- 1 68.9982 -1.71 + 74.0035 C5N- 1 74.0036 -1.49 + 75.0115 C5HN- 1 75.0114 0.28 + 76.0193 C5H2N- 1 76.0193 -0.11 + 87.0113 C6HN- 1 87.0114 -1.97 + 88.0191 C6H2N- 1 88.0193 -1.85 + 89.9985 C5NO- 1 89.9985 -0.15 + 91.019 C6H3O- 1 91.0189 0.25 + 92.0143 C5H2NO- 1 92.0142 0.88 + 95.0141 C5H3O2- 1 95.0139 2.33 + 103.0063 C6HNO- 1 103.0064 -0.48 + 104.0142 C6H2NO- 1 104.0142 -0.1 + 105.0223 C6H3NO- 1 105.022 2.31 + 108.0214 C6H4O2- 1 108.0217 -2.97 + 113.9984 C7NO- 1 113.9985 -1.11 + 120.0091 C6H2NO2- 1 120.0091 0.39 + 122.0249 C6H4NO2- 1 122.0248 1.02 + 134.0126 C6H2N2O2- 1 134.0122 2.83 + 137.0116 C6H3NO3- 1 137.0118 -1.62 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 50.0036 3532685.5 999 + 53.0032 265175.6 74 + 62.0037 335179.8 94 + 62.0163 362943.6 102 + 63.0114 1531937.2 433 + 63.024 1280424.5 362 + 64.0192 2962954.5 837 + 65.0034 322260.1 91 + 65.0146 315085.1 89 + 65.9985 1496198.6 423 + 68.9981 2121381.5 599 + 74.0035 1862125.4 526 + 75.0115 419809.7 118 + 76.0193 3250526.5 919 + 87.0113 191984.1 54 + 88.0191 1352772.6 382 + 89.9985 189968.3 53 + 91.019 712033.8 201 + 92.0143 333258.8 94 + 95.0141 490766.8 138 + 103.0063 405075 114 + 104.0142 348299.2 98 + 105.0223 278655.6 78 + 108.0214 201838.3 57 + 113.9984 493593.6 139 + 120.0091 404421.3 114 + 122.0249 204332.5 57 + 134.0126 596346.1 168 + 137.0116 340652.4 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179356.txt b/Eawag/MSBNK-Eawag-EQ01179356.txt new file mode 100644 index 00000000000..bb60b491d35 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179356.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01179356 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0j4i-9000000000-0e6a790b105268b19a5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.4 + 53.0032 C3HO- 1 53.0033 -0.79 + 62.016 C5H2- 1 62.0162 -2.51 + 63.0114 C4HN- 1 63.0114 -0.93 + 63.0239 C5H3- 1 63.024 -2.12 + 64.0191 C4H2N- 1 64.0193 -2.22 + 65.0032 C4HO- 1 65.0033 -1.02 + 65.0145 C3HN2- 1 65.0145 0.23 + 65.9986 C3NO- 1 65.9985 0.68 + 68.9981 C3HO2- 1 68.9982 -0.94 + 74.0036 C5N- 1 74.0036 -0.05 + 75.0114 C5HN- 1 75.0114 -0.54 + 76.0191 C5H2N- 1 76.0193 -2.52 + 88.0194 C6H2N- 1 88.0193 1.27 + 89.9984 C5NO- 1 89.9985 -1.93 + 91.019 C6H3O- 1 91.0189 0.51 + 95.0141 C5H3O2- 1 95.0139 3.05 + 113.9984 C7NO- 1 113.9985 -1.11 + 120.0092 C6H2NO2- 1 120.0091 1.22 + 134.0126 C6H2N2O2- 1 134.0122 2.83 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 50.0036 3630369.2 999 + 53.0032 330312.1 90 + 62.016 852301.8 234 + 63.0114 1091871 300 + 63.0239 1280750.8 352 + 64.0191 1771658.6 487 + 65.0032 407697.8 112 + 65.0145 160574.4 44 + 65.9986 1377277.6 378 + 68.9981 1238023.8 340 + 74.0036 1566102.2 430 + 75.0114 460713.9 126 + 76.0191 2339904.2 643 + 88.0194 723138.1 198 + 89.9984 193524.1 53 + 91.019 646475.4 177 + 95.0141 317807.3 87 + 113.9984 239235.4 65 + 120.0092 370308.8 101 + 134.0126 426564.8 117 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179357.txt b/Eawag/MSBNK-Eawag-EQ01179357.txt new file mode 100644 index 00000000000..51174baacd9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179357.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01179357 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ik9-9000000000-82db8e6f46eda63ada57 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.25 + 62.0039 C4N- 1 62.0036 4.05 + 62.0162 C5H2- 1 62.0162 0.62 + 63.0113 C4HN- 1 63.0114 -2.99 + 63.0239 C5H3- 1 63.024 -1.82 + 64.0193 C4H2N- 1 64.0193 1.12 + 65.0033 C4HO- 1 65.0033 0.15 + 65.9985 C3NO- 1 65.9985 -0.47 + 68.9983 C3HO2- 1 68.9982 0.83 + 74.0035 C5N- 1 74.0036 -1.18 + 76.0191 C5H2N- 1 76.0193 -1.62 + 88.0195 C6H2N- 1 88.0193 2.05 + 89.9987 C5NO- 1 89.9985 1.37 + 91.0187 C6H3O- 1 91.0189 -2.76 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 50.0036 2899002.8 999 + 62.0039 161455.2 55 + 62.0162 1284401.4 442 + 63.0113 1014992.2 349 + 63.0239 1353704.8 466 + 64.0193 644223.7 222 + 65.0033 364920 125 + 65.9985 1102211.6 379 + 68.9983 544215.5 187 + 74.0035 1941033.2 668 + 76.0191 898946.2 309 + 88.0195 269656.5 92 + 89.9987 163518.3 56 + 91.0187 298639.1 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179358.txt b/Eawag/MSBNK-Eawag-EQ01179358.txt new file mode 100644 index 00000000000..62b85361160 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179358.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01179358 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ir0-9000000000-4d58f41d77a308f2d7e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.71 + 62.0035 C4N- 1 62.0036 -2.34 + 62.0162 C5H2- 1 62.0162 0.13 + 63.0115 C4HN- 1 63.0114 1.01 + 63.024 C5H3- 1 63.024 0.36 + 64.0191 C4H2N- 1 64.0193 -2.22 + 65.0034 C4HO- 1 65.0033 2.15 + 65.9985 C3NO- 1 65.9985 -0.93 + 68.9985 C3HO2- 1 68.9982 4.59 + 73.0084 C6H- 1 73.0084 -0.11 + 74.0036 C5N- 1 74.0036 -0.87 + 76.0194 C5H2N- 1 76.0193 1.9 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0036 2478575 999 + 62.0035 230035.5 92 + 62.0162 859093.3 346 + 63.0115 277023.3 111 + 63.024 956902.3 385 + 64.0191 427450.6 172 + 65.0034 341665.7 137 + 65.9985 747613.8 301 + 68.9985 245011.6 98 + 73.0084 182119.1 73 + 74.0036 1369794.6 552 + 76.0194 372515.5 150 +// diff --git a/Eawag/MSBNK-Eawag-EQ01179359.txt b/Eawag/MSBNK-Eawag-EQ01179359.txt new file mode 100644 index 00000000000..e7d8b427dfc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01179359.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01179359 +RECORD_TITLE: 2,4,6-trinitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11793 +CH$NAME: 2,4,6-trinitrotoluene +CH$NAME: 2-methyl-1,3,5-trinitrobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N3O6 +CH$EXACT_MASS: 227.01783488 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 +CH$LINK: CHEBI 46053 +CH$LINK: PUBCHEM CID:8376 +CH$LINK: INCHIKEY SPSSULHKWOKEEL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-252 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.339 min +MS$FOCUSED_ION: BASE_PEAK 226.0105 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0106 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0wt9-9000000000-d5ff0557b356f3695300 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.17 + 62.0162 C5H2- 1 62.0162 0.44 + 63.0241 C5H3- 1 63.024 1.27 + 65.0033 C4HO- 1 65.0033 0.62 + 65.9985 C3NO- 1 65.9985 -1.28 + 73.0085 C6H- 1 73.0084 1.77 + 74.0035 C5N- 1 74.0036 -1.18 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0036 1480089.8 999 + 62.0162 532932.2 359 + 63.0241 474659 320 + 65.0033 212617.8 143 + 65.9985 650903.6 439 + 73.0085 242782.2 163 + 74.0035 776747.2 524 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180051.txt b/Eawag/MSBNK-Eawag-EQ01180051.txt new file mode 100644 index 00000000000..26e0cf629cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180051.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01180051 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-2900000000-d7282e0b1690451919ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 CHN3- 1 55.0176 -0.33 + 82.005 C2N3O- 1 82.0047 3.97 + 129.0054 C2HN4O3- 1 129.0054 -0.04 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0176 7534686.5 288 + 82.005 97796.9 3 + 129.0054 26084024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180052.txt b/Eawag/MSBNK-Eawag-EQ01180052.txt new file mode 100644 index 00000000000..015b3acead5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180052.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01180052 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a6r-9700000000-075627c2a277e8a2b961 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 CHN3- 1 55.0176 -0.12 + 82.0046 C2N3O- 1 82.0047 -0.69 + 129.0054 C2HN4O3- 1 129.0054 0.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0176 10225798 999 + 82.0046 96001.6 9 + 129.0054 8590050 839 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180053.txt b/Eawag/MSBNK-Eawag-EQ01180053.txt new file mode 100644 index 00000000000..0ae073fedae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180053.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01180053 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9200000000-c0f2e2bf0d044009a56c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9987 CNO- 1 41.9985 4.2 + 55.0176 CHN3- 1 55.0176 -0.26 + 82.0047 C2N3O- 1 82.0047 -0.13 + 129.0054 C2HN4O3- 1 129.0054 -0.04 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 41.9987 56561.1 5 + 55.0176 9745601 999 + 82.0047 85853.8 8 + 129.0054 2482158.2 254 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180054.txt b/Eawag/MSBNK-Eawag-EQ01180054.txt new file mode 100644 index 00000000000..f565fd38d12 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180054.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01180054 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-b69f4dee050a9bc5c4cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -1.16 + 55.0176 CHN3- 1 55.0176 -0.19 + 129.0055 C2HN4O3- 1 129.0054 0.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 41.9985 101960.6 16 + 55.0176 6191910 999 + 129.0055 373560.8 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180055.txt b/Eawag/MSBNK-Eawag-EQ01180055.txt new file mode 100644 index 00000000000..cbde322589f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180055.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01180055 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-65041ae9eaa4dc2df742 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 -1.02 + 41.9986 CNO- 1 41.9985 0.84 + 45.9934 NO2- 1 45.9935 -1.12 + 55.0176 CHN3- 1 55.0176 -0.26 + 129.0053 C2HN4O3- 1 129.0054 -1.11 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 40.0067 56162.1 13 + 41.9986 155575.7 37 + 45.9934 37898.3 9 + 55.0176 4144812.5 999 + 129.0053 64233.4 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180056.txt b/Eawag/MSBNK-Eawag-EQ01180056.txt new file mode 100644 index 00000000000..864533ebce6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180056.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01180056 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-580e6b060090e7be5662 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 -1.11 + 41.9985 CNO- 1 41.9985 -0.07 + 45.9935 NO2- 1 45.9935 0.7 + 55.0176 CHN3- 1 55.0176 -0.4 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 40.0067 164850.1 62 + 41.9985 186430.9 71 + 45.9935 84891.7 32 + 55.0176 2620426 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180057.txt b/Eawag/MSBNK-Eawag-EQ01180057.txt new file mode 100644 index 00000000000..340361f33c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180057.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01180057 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-9000000000-860f560bc1435aa05e5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 -0.06 + 41.9985 CNO- 1 41.9985 -1.7 + 45.9934 NO2- 1 45.9935 -0.04 + 55.0176 CHN3- 1 55.0176 -0.47 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 40.0067 311775.6 425 + 41.9985 275882.2 376 + 45.9934 348815.5 475 + 55.0176 732357.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180058.txt b/Eawag/MSBNK-Eawag-EQ01180058.txt new file mode 100644 index 00000000000..6537105994f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180058.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01180058 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0007-9000000000-b6c384f34c2449a981f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 -0.06 + 41.9985 CNO- 1 41.9985 0.2 + 45.9934 NO2- 1 45.9935 -0.38 + 55.0176 CHN3- 1 55.0176 -0.4 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 40.0067 557089.6 904 + 41.9985 526637.2 855 + 45.9934 615215.4 999 + 55.0176 247885.8 402 +// diff --git a/Eawag/MSBNK-Eawag-EQ01180059.txt b/Eawag/MSBNK-Eawag-EQ01180059.txt new file mode 100644 index 00000000000..a0c9ab5004f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01180059.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01180059 +RECORD_TITLE: Nitrotriazolone; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11800 +CH$NAME: Nitrotriazolone +CH$NAME: CID 3453883 +CH$NAME: 5-nitro-1,2-dihydro-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C2H2N4O3 +CH$EXACT_MASS: 130.012689924 +CH$SMILES: O=C1NN=C(N1)N(=O)=O +CH$IUPAC: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7) +CH$LINK: PUBCHEM CID:3453883 +CH$LINK: INCHIKEY QJTIRVUEVSKJTK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-153 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.266 min +MS$FOCUSED_ION: BASE_PEAK 129.0054 +MS$FOCUSED_ION: PRECURSOR_M/Z 129.0054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0007-9000000000-e163e2b829e585ae3486 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0067 CN2- 1 40.0067 -0.25 + 41.9985 CNO- 1 41.9985 -0.07 + 45.9934 NO2- 1 45.9935 -0.96 + 55.0176 CHN3- 1 55.0176 0.99 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 40.0067 431826.8 611 + 41.9985 384815.6 544 + 45.9934 705888.7 999 + 55.0176 49738.5 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182401.txt b/Eawag/MSBNK-Eawag-EQ01182401.txt new file mode 100644 index 00000000000..88630288a38 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182401.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01182401 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000900000-2f2140a294df7c50fd54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 414.0922 C12H15F11NO2+ 1 414.0922 -0.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 414.0922 449932288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182402.txt b/Eawag/MSBNK-Eawag-EQ01182402.txt new file mode 100644 index 00000000000..cf07faf4beb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182402.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01182402 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000900000-b6489407aad51c224a08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0.39 + 104.0705 C4H10NO2+ 1 104.0706 -1.1 + 414.0922 C12H15F11NO2+ 1 414.0922 0.06 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 58.0651 6696901.5 17 + 104.0705 3604980.8 9 + 414.0922 375350336 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182403.txt b/Eawag/MSBNK-Eawag-EQ01182403.txt new file mode 100644 index 00000000000..638a368b542 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182403.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182403 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-8100900000-ac70bef53722001c9541 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.4 + 74.0601 C3H8NO+ 1 74.06 0.29 + 102.055 C4H8NO2+ 1 102.055 0.33 + 104.0706 C4H10NO2+ 1 104.0706 -0.44 + 354.0707 C10H11F11N+ 1 354.071 -0.94 + 414.0923 C12H15F11NO2+ 1 414.0922 0.28 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0651 119281440 969 + 74.0601 1072471.1 8 + 102.055 1850312.6 15 + 104.0706 22105632 179 + 354.0707 2110811 17 + 414.0923 122861464 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182404.txt b/Eawag/MSBNK-Eawag-EQ01182404.txt new file mode 100644 index 00000000000..0b9d0bea1cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182404.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182404 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-b7b293eeb29b2a317a64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.2 + 74.0599 C3H8NO+ 1 74.06 -1.97 + 102.055 C4H8NO2+ 1 102.055 0.48 + 104.0706 C4H10NO2+ 1 104.0706 -0.15 + 354.0706 C10H11F11N+ 1 354.071 -1.2 + 414.0931 C12H15F11NO2+ 1 414.0922 2.34 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0651 180171200 999 + 74.0599 4395470 24 + 102.055 2137498.2 11 + 104.0706 6998439 38 + 354.0706 1575293.5 8 + 414.0931 4367791 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182405.txt b/Eawag/MSBNK-Eawag-EQ01182405.txt new file mode 100644 index 00000000000..21671bb9b3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182405.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182405 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-a40aa5a480348dbd992a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.28 + 58.0651 C3H8N+ 1 58.0651 -0.07 + 65.0198 C2H3F2+ 1 65.0197 0.91 + 74.06 C3H8NO+ 1 74.06 -0.53 + 102.0548 C4H8NO2+ 1 102.055 -1.16 + 104.0709 C4H10NO2+ 1 104.0706 3 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0493 1140118.5 6 + 58.0651 179900784 999 + 65.0198 1120345.8 6 + 74.06 3663586.8 20 + 102.0548 1110569.1 6 + 104.0709 1372933.9 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182406.txt b/Eawag/MSBNK-Eawag-EQ01182406.txt new file mode 100644 index 00000000000..7d15bdb9ee2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182406.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01182406 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-9827da16ea4b843ffa93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.03 + 58.0651 C3H8N+ 1 58.0651 0 + 65.0198 C2H3F2+ 1 65.0197 0.56 + 74.0601 C3H8NO+ 1 74.06 0.19 + 113.0006 C3HF4+ 1 113.0009 -2.8 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0495 1048551.4 5 + 58.0651 181284608 999 + 65.0198 1090752.8 6 + 74.0601 2664843 14 + 113.0006 894139.6 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182407.txt b/Eawag/MSBNK-Eawag-EQ01182407.txt new file mode 100644 index 00000000000..76fafd59287 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182407.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182407 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-588186fd773e863b043f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 -0.07 + 56.0494 C3H6N+ 1 56.0495 -1.6 + 58.0651 C3H8N+ 1 58.0651 0.32 + 65.0198 C2H3F2+ 1 65.0197 0.91 + 68.9947 CF3+ 1 68.9947 0.84 + 74.06 C3H8NO+ 1 74.06 -0.53 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 51.0041 2188821 17 + 56.0494 2475557 19 + 58.0651 126568200 999 + 65.0198 1602233.6 12 + 68.9947 2167680.5 17 + 74.06 1553355.5 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182408.txt b/Eawag/MSBNK-Eawag-EQ01182408.txt new file mode 100644 index 00000000000..099d3e5c42c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182408.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01182408 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-7f3c756efd77a833b5cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.004 CHF2+ 1 51.0041 -0.82 + 56.0495 C3H6N+ 1 56.0495 -0.31 + 58.0651 C3H8N+ 1 58.0651 0.26 + 65.0198 C2H3F2+ 1 65.0197 1.38 + 68.9946 CF3+ 1 68.9947 -0.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 51.004 2618351 29 + 56.0495 3166356.2 35 + 58.0651 88028512 999 + 65.0198 1056617.4 11 + 68.9946 4615179 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182409.txt b/Eawag/MSBNK-Eawag-EQ01182409.txt new file mode 100644 index 00000000000..56e5e1dd4f6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182409.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01182409 +RECORD_TITLE: 5:3 Fluorotelomer Betaine (5:3 FTB); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11824 +CH$NAME: 5:3 Fluorotelomer Betaine (5:3 FTB) +CH$NAME: 2-[dimethyl(4,4,5,5,6,6,7,7,8,8,8-undecafluorooctyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14F11NO2 +CH$EXACT_MASS: 413.08488847 +CH$SMILES: C[N+](C)(CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H14F11NO2/c1-24(2,6-7(25)26)5-3-4-8(13,14)9(15,16)10(17,18)11(19,20)12(21,22)23/h3-6H2,1-2H3 +CH$LINK: PUBCHEM CID:138394352 +CH$LINK: INCHIKEY AVOCDJCZFLQTCS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.381 min +MS$FOCUSED_ION: BASE_PEAK 414.0917 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.0922 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-d15e569775f31b55bb7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 -0.07 + 56.0495 C3H6N+ 1 56.0495 -0.04 + 58.0651 C3H8N+ 1 58.0651 0.39 + 65.0198 C2H3F2+ 1 65.0197 1.73 + 68.9947 CF3+ 1 68.9947 -0.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 51.0041 3605227.8 89 + 56.0495 2912199.5 72 + 58.0651 40108804 999 + 65.0198 921922.8 22 + 68.9947 3665657.2 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182601.txt b/Eawag/MSBNK-Eawag-EQ01182601.txt new file mode 100644 index 00000000000..e2544a1d623 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182601.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01182601 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-a3b1093d23b9679e13b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 485.0558 C11H14F13N2O2S+ 1 485.0563 -1.03 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 485.0558 1062138176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182602.txt b/Eawag/MSBNK-Eawag-EQ01182602.txt new file mode 100644 index 00000000000..7ecd04a1030 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182602.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182602 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-1000900000-fa8d8633833cf1696529 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0 + 70.0651 C4H8N+ 1 70.0651 0.11 + 84.0806 C5H10N+ 1 84.0808 -2.63 + 85.0885 C5H11N+ 1 85.0886 -0.73 + 102.1151 C5H14N2+ 1 102.1151 -0.86 + 485.0561 C11H14F13N2O2S+ 1 485.0563 -0.46 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0651 12322068 17 + 70.0651 8710734 12 + 84.0806 4218222 6 + 85.0885 118372608 170 + 102.1151 4891651.5 7 + 485.0561 694116032 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182603.txt b/Eawag/MSBNK-Eawag-EQ01182603.txt new file mode 100644 index 00000000000..27b158526c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182603.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01182603 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9000000000-3e50a49b09cedcfd2216 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.42 + 57.0573 C3H7N+ 1 57.0573 0.28 + 58.0651 C3H8N+ 1 58.0651 -0.86 + 68.9945 CF3+ 1 68.9947 -2.26 + 70.065 C4H8N+ 1 70.0651 -1.2 + 84.0807 C5H10N+ 1 84.0808 -0.64 + 85.0885 C5H11N+ 1 85.0886 -1.09 + 102.1149 C5H14N2+ 1 102.1151 -2.8 + 485.0559 C11H14F13N2O2S+ 1 485.0563 -0.71 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0493 2873101.5 8 + 57.0573 2950836.8 8 + 58.0651 101389352 299 + 68.9945 2167989.5 6 + 70.065 66434612 196 + 84.0807 35640920 105 + 85.0885 337657920 999 + 102.1149 2440041 7 + 485.0559 41581076 123 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182604.txt b/Eawag/MSBNK-Eawag-EQ01182604.txt new file mode 100644 index 00000000000..7f9b58bbb99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182604.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01182604 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-059i-9000000000-59add67f6c84360e9fa7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.39 + 57.0574 C3H7N+ 1 57.0573 1.75 + 58.0651 C3H8N+ 1 58.0651 -0.66 + 68.9945 CF3+ 1 68.9947 -1.7 + 70.0651 C4H8N+ 1 70.0651 -0.87 + 84.0807 C5H10N+ 1 84.0808 -0.45 + 85.0885 C5H11N+ 1 85.0886 -0.65 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0496 4699326 26 + 57.0574 2797647.2 15 + 58.0651 161500112 894 + 68.9945 2470695.5 13 + 70.0651 111280688 616 + 84.0807 58206580 322 + 85.0885 180289792 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182605.txt b/Eawag/MSBNK-Eawag-EQ01182605.txt new file mode 100644 index 00000000000..dcc62ffc344 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182605.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01182605 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-9000000000-f02a96c652e88d688c07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.37 + 57.0572 C3H7N+ 1 57.0573 -1.59 + 58.0651 C3H8N+ 1 58.0651 -0.92 + 68.9945 CF3+ 1 68.9947 -2.48 + 70.0651 C4H8N+ 1 70.0651 -0.98 + 72.0807 C4H10N+ 1 72.0808 -1.54 + 84.0807 C5H10N+ 1 84.0808 -0.64 + 85.0885 C5H11N+ 1 85.0886 -1 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0495 8825173 45 + 57.0572 4626768 24 + 58.0651 191836784 999 + 68.9945 4819050.5 25 + 70.0651 138428720 720 + 72.0807 2668690.5 13 + 84.0807 75231072 391 + 85.0885 77144632 401 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182606.txt b/Eawag/MSBNK-Eawag-EQ01182606.txt new file mode 100644 index 00000000000..4e221199b41 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182606.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01182606 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-9000000000-df7917cb9e29f35baf54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.74 + 57.0573 C3H7N+ 1 57.0573 -0.59 + 58.0651 C3H8N+ 1 58.0651 -0.73 + 68.9944 CF3+ 1 68.9947 -3.14 + 70.0651 C4H8N+ 1 70.0651 -0.65 + 72.0805 C4H10N+ 1 72.0808 -3.23 + 84.0807 C5H10N+ 1 84.0808 -0.82 + 85.0885 C5H11N+ 1 85.0886 -1.18 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0494 10112047 48 + 57.0573 4133903.8 20 + 58.0651 206414544 999 + 68.9944 3262422 15 + 70.0651 132978064 643 + 72.0805 2017921.8 9 + 84.0807 70857624 342 + 85.0885 26716948 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182607.txt b/Eawag/MSBNK-Eawag-EQ01182607.txt new file mode 100644 index 00000000000..94e486574aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182607.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01182607 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-1391c17b8ee5d06e6bc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.13 + 57.0574 C3H7N+ 1 57.0573 1.48 + 58.0651 C3H8N+ 1 58.0651 -0.73 + 68.9947 CF3+ 1 68.9947 0.84 + 70.0651 C4H8N+ 1 70.0651 -0.87 + 84.0807 C5H10N+ 1 84.0808 -0.73 + 85.0887 C5H11N+ 1 85.0886 1.6 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0494 12539236 72 + 57.0574 4710376.5 27 + 58.0651 172308304 999 + 68.9947 4500236.5 26 + 70.0651 53963460 312 + 84.0807 38564632 223 + 85.0887 1447967.6 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182608.txt b/Eawag/MSBNK-Eawag-EQ01182608.txt new file mode 100644 index 00000000000..77788f69ae0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182608.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01182608 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-d76f34cc0eeb4991909c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.06 + 57.0573 C3H7N+ 1 57.0573 -0.52 + 58.0651 C3H8N+ 1 58.0651 -0.79 + 68.0497 C4H6N+ 1 68.0495 3.09 + 68.9946 CF3+ 1 68.9947 -0.27 + 70.065 C4H8N+ 1 70.0651 -1.31 + 84.0806 C5H10N+ 1 84.0808 -1.91 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0494 17067958 120 + 57.0573 3580890 25 + 58.0651 141203472 999 + 68.0497 1538260.9 10 + 68.9946 9183494 64 + 70.065 23941178 169 + 84.0806 17984588 127 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182609.txt b/Eawag/MSBNK-Eawag-EQ01182609.txt new file mode 100644 index 00000000000..43e83898e9e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182609.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01182609 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-516 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.874 min +MS$FOCUSED_ION: BASE_PEAK 485.0556 +MS$FOCUSED_ION: PRECURSOR_M/Z 485.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-5a21b88cf8c84ec1461e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.92 + 57.0573 C3H7N+ 1 57.0573 0.14 + 58.0651 C3H8N+ 1 58.0651 -0.73 + 68.0494 C4H6N+ 1 68.0495 -0.72 + 68.9946 CF3+ 1 68.9947 -1.26 + 70.065 C4H8N+ 1 70.0651 -1.2 + 84.0808 C5H10N+ 1 84.0808 0.64 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0494 11067797 137 + 57.0573 3084164.5 38 + 58.0651 80239008 999 + 68.0494 3336733.2 41 + 68.9946 8490422 105 + 70.065 7328405 91 + 84.0808 4693090 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182651.txt b/Eawag/MSBNK-Eawag-EQ01182651.txt new file mode 100644 index 00000000000..196077a14bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182651.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01182651 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.884 min +MS$FOCUSED_ION: BASE_PEAK 483.0412 +MS$FOCUSED_ION: PRECURSOR_M/Z 483.0417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000900000-095b112ef2d93f8c0597 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 318.9779 C6H3F8N2O2S- 4 318.9793 -4.38 + 483.0414 C11H12F13N2O2S- 1 483.0417 -0.71 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 318.9779 231799.7 1 + 483.0414 160708320 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182652.txt b/Eawag/MSBNK-Eawag-EQ01182652.txt new file mode 100644 index 00000000000..b198aa703f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182652.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01182652 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.884 min +MS$FOCUSED_ION: BASE_PEAK 483.0412 +MS$FOCUSED_ION: PRECURSOR_M/Z 483.0417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-0501900000-c87ab1af7dc51c4d27a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -1.08 + 64.9702 HO2S- 1 64.9703 -1.85 + 82.9608 FO2S- 1 82.9609 -0.81 + 118.9924 C2F5- 2 118.9926 -1.46 + 163.0542 C5H11N2O2S- 1 163.0547 -2.77 + 168.9892 C3F7- 2 168.9894 -1.19 + 183.0607 C5H12FN2O2S- 2 183.0609 -0.96 + 318.9797 C6H3F8N2O2S- 4 318.9793 1.36 + 483.0415 C11H12F13N2O2S- 1 483.0417 -0.58 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.9624 362107.1 9 + 64.9702 2034451.2 50 + 82.9608 671121.8 16 + 118.9924 3992891.2 99 + 163.0542 2518823.8 62 + 168.9892 16317962 406 + 183.0607 2928087 73 + 318.9797 4920310 122 + 483.0415 40056068 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182653.txt b/Eawag/MSBNK-Eawag-EQ01182653.txt new file mode 100644 index 00000000000..d60cd7d991a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182653.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01182653 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.884 min +MS$FOCUSED_ION: BASE_PEAK 483.0412 +MS$FOCUSED_ION: PRECURSOR_M/Z 483.0417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2900000000-85937b81077b05cb37de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.9 + 64.9702 HO2S- 1 64.9703 -1.15 + 82.9608 FO2S- 1 82.9609 -0.99 + 118.9924 C2F5- 2 118.9926 -1.65 + 163.0544 C5H11N2O2S- 2 163.0547 -1.37 + 168.9892 C3F7- 2 168.9894 -1.19 + 183.0607 C5H12FN2O2S- 2 183.0609 -1.21 + 318.9807 C6H3F8N2O2S- 4 318.9793 4.52 + 483.0411 C11H12F13N2O2S- 1 483.0417 -1.4 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.9624 1453630.9 124 + 64.9702 2997714.2 255 + 82.9608 704155.2 60 + 118.9924 7310169 623 + 163.0544 717050.8 61 + 168.9892 11705378 999 + 183.0607 971103.2 82 + 318.9807 305920.2 26 + 483.0411 346025.1 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182654.txt b/Eawag/MSBNK-Eawag-EQ01182654.txt new file mode 100644 index 00000000000..92513b0adcc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182654.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182654 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.884 min +MS$FOCUSED_ION: BASE_PEAK 483.0412 +MS$FOCUSED_ION: PRECURSOR_M/Z 483.0417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-7900000000-bd96b601e79c99f61934 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -1.14 + 64.9702 HO2S- 1 64.9703 -1.15 + 82.9609 FO2S- 1 82.9609 0.57 + 118.9924 C2F5- 2 118.9926 -1.14 + 163.0542 C5H11N2O2S- 1 163.0547 -2.96 + 168.9894 C3F7- 2 168.9894 -0.11 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 63.9624 2499856 480 + 64.9702 2898043 557 + 82.9609 469245.4 90 + 118.9924 5197477 999 + 163.0542 217763.8 41 + 168.9894 1791797.8 344 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182655.txt b/Eawag/MSBNK-Eawag-EQ01182655.txt new file mode 100644 index 00000000000..84f24003d44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182655.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01182655 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.884 min +MS$FOCUSED_ION: BASE_PEAK 483.0412 +MS$FOCUSED_ION: PRECURSOR_M/Z 483.0417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9300000000-f49c8825da1dcbbcef9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9623 O2S- 1 63.9624 -1.56 + 64.9702 HO2S- 1 64.9703 -0.91 + 82.9609 FO2S- 1 82.9609 0.02 + 118.9924 C2F5- 2 118.9926 -1.46 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9623 2423142.5 999 + 64.9702 2125746 876 + 82.9609 311609.5 128 + 118.9924 1948029.4 803 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182656.txt b/Eawag/MSBNK-Eawag-EQ01182656.txt new file mode 100644 index 00000000000..26db29aacc8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182656.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01182656 +RECORD_TITLE: Perfluorohexane sulfonamido amine (N-AP-FHxSA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11826 +CH$NAME: Perfluorohexane sulfonamido amine (N-AP-FHxSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13F13N2O2S +CH$EXACT_MASS: 484.0490149 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C11H13F13N2O2S/c1-26(2)5-3-4-25-29(27,28)11(23,24)9(18,19)7(14,15)6(12,13)8(16,17)10(20,21)22/h25H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:111913 +CH$LINK: INCHIKEY INDOGKYZYLAGEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.884 min +MS$FOCUSED_ION: BASE_PEAK 483.0412 +MS$FOCUSED_ION: PRECURSOR_M/Z 483.0417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-de55e7508d6e93713d61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.66 + 64.9701 HO2S- 1 64.9703 -2.56 + 82.9608 FO2S- 1 82.9609 -0.26 + 118.9927 C2F5- 1 118.9926 1.11 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9624 2293360.5 999 + 64.9701 2054917.4 895 + 82.9608 168059.9 73 + 118.9927 304393.9 132 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182701.txt b/Eawag/MSBNK-Eawag-EQ01182701.txt new file mode 100644 index 00000000000..7ba83f97897 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182701.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01182701 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000900000-1d2d1e7f8fee0015f126 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 432.0827 C12H14F12NO2+ 1 432.0827 -0.08 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 432.0827 446461856 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182702.txt b/Eawag/MSBNK-Eawag-EQ01182702.txt new file mode 100644 index 00000000000..9cbc8ae5836 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182702.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01182702 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000900000-c1147ad707c2461c37b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 1.57 + 432.0827 C12H14F12NO2+ 1 432.0827 -0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 58.0652 4411713.5 10 + 432.0827 423460000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182703.txt b/Eawag/MSBNK-Eawag-EQ01182703.txt new file mode 100644 index 00000000000..f73b0d11cd0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182703.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182703 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-6000900000-26ab994e75172fda7474 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.27 + 74.0599 C3H8NO+ 1 74.06 -2.49 + 102.0551 C4H8NO2+ 1 102.055 1.6 + 104.0705 C4H10NO2+ 1 104.0706 -1.17 + 372.0614 C10H10F12N+ 1 372.0616 -0.63 + 432.0826 C12H14F12NO2+ 1 432.0827 -0.22 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0651 114090656 694 + 74.0599 2082808.2 12 + 102.0551 2305355.8 14 + 104.0705 7374898 44 + 372.0614 5775607 35 + 432.0826 164052992 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182704.txt b/Eawag/MSBNK-Eawag-EQ01182704.txt new file mode 100644 index 00000000000..79ffea61748 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182704.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182704 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-07c36075677d548d0c92 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.07 + 74.0601 C3H8NO+ 1 74.06 0.5 + 102.055 C4H8NO2+ 1 102.055 0.85 + 104.0706 C4H10NO2+ 1 104.0706 0.15 + 372.0616 C10H10F12N+ 1 372.0616 -0.14 + 432.0832 C12H14F12NO2+ 1 432.0827 0.98 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0651 175633872 999 + 74.0601 4827058 27 + 102.055 2790254.2 15 + 104.0706 2447277.5 13 + 372.0616 4696076 26 + 432.0832 6521426.5 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182705.txt b/Eawag/MSBNK-Eawag-EQ01182705.txt new file mode 100644 index 00000000000..ba8cb6e63da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182705.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01182705 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-613e18382e496757e5f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.98 + 58.0651 C3H8N+ 1 58.0651 -0.07 + 74.0601 C3H8NO+ 1 74.06 0.71 + 102.0549 C4H8NO2+ 1 102.055 -0.12 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0495 1298581.8 6 + 58.0651 187483280 999 + 74.0601 6234427.5 33 + 102.0549 1743003.9 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182706.txt b/Eawag/MSBNK-Eawag-EQ01182706.txt new file mode 100644 index 00000000000..1740c56af81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182706.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01182706 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-360166b3dabdb36cc3c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.004 CHF2+ 1 51.0041 -1.57 + 56.0494 C3H6N+ 1 56.0495 -1.74 + 58.0651 C3H8N+ 1 58.0651 -0.27 + 74.0601 C3H8NO+ 1 74.06 0.6 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 51.004 1954502.6 10 + 56.0494 2082889 10 + 58.0651 189767808 999 + 74.0601 4188876.2 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182707.txt b/Eawag/MSBNK-Eawag-EQ01182707.txt new file mode 100644 index 00000000000..cbd2547e058 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182707.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01182707 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-c3edafd10fce9cb27630 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.004 CHF2+ 1 51.0041 -2.32 + 56.0495 C3H6N+ 1 56.0495 0.85 + 58.0651 C3H8N+ 1 58.0651 0.13 + 68.9948 CF3+ 1 68.9947 1.61 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 51.004 1744754.9 12 + 56.0495 3030200.2 21 + 58.0651 143677248 999 + 68.9948 1475429.1 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182708.txt b/Eawag/MSBNK-Eawag-EQ01182708.txt new file mode 100644 index 00000000000..ec0f959436d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182708.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01182708 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-0db2a0a78d64aa9cc577 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.98 + 56.0494 C3H6N+ 1 56.0495 -0.79 + 58.0651 C3H8N+ 1 58.0651 -0.07 + 68.9947 CF3+ 1 68.9947 1.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 51.0041 2866844.8 28 + 56.0494 3271881.5 32 + 58.0651 100233592 999 + 68.9947 2439298.2 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182709.txt b/Eawag/MSBNK-Eawag-EQ01182709.txt new file mode 100644 index 00000000000..e0892cac8c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182709.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01182709 +RECORD_TITLE: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11827 +CH$NAME: 5:1:2 Fluorotelomer Betaine (5:1:2 FTB) +CH$NAME: 2-[3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooctyl(dimethyl)azaniumyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13F12NO2 +CH$EXACT_MASS: 431.0754666 +CH$SMILES: C[N+](C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)CC(=O)[O-] +CH$IUPAC: InChI=1S/C12H13F12NO2/c1-25(2,5-7(26)27)4-3-6(13)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)24/h6H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:138394373 +CH$LINK: INCHIKEY UHCSCHGCOSOIRD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-462 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.631 min +MS$FOCUSED_ION: BASE_PEAK 432.0822 +MS$FOCUSED_ION: PRECURSOR_M/Z 432.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-ac58aa2308e7408953dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0042 CHF2+ 1 51.0041 3.22 + 56.0496 C3H6N+ 1 56.0495 1.94 + 58.0651 C3H8N+ 1 58.0651 -0.07 + 68.9948 CF3+ 1 68.9947 2.5 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 51.0042 1460418.2 28 + 56.0496 2740565.8 54 + 58.0651 50453760 999 + 68.9948 2109108.8 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182801.txt b/Eawag/MSBNK-Eawag-EQ01182801.txt new file mode 100644 index 00000000000..2ac81e6e4df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182801.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01182801 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000090000-3a3af5ebbf0fabde73b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 529.0825 C13H18F13N2O3S+ 1 529.0825 0.03 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 529.0825 335025248 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182802.txt b/Eawag/MSBNK-Eawag-EQ01182802.txt new file mode 100644 index 00000000000..87d4d9c5d56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182802.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01182802 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1000290000-08d3c087177e57bfc387 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0 + 62.06 C2H8NO+ 1 62.06 -0.59 + 439.9986 C9H7F13NO2S+ 2 439.9984 0.37 + 468.0298 C11H11F13NO2S+ 1 468.0297 0.15 + 529.0827 C13H18F13N2O3S+ 1 529.0825 0.38 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.0651 20099832 107 + 62.06 1715055.6 9 + 439.9986 27289378 146 + 468.0298 26816572 143 + 529.0827 186309360 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182803.txt b/Eawag/MSBNK-Eawag-EQ01182803.txt new file mode 100644 index 00000000000..20901e91ec1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182803.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01182803 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000200000-e47f1f991d7f33fb4a8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0.39 + 62.0601 C2H8NO+ 1 62.06 1.19 + 72.0808 C4H10N+ 1 72.0808 1 + 84.0807 C5H10N+ 1 84.0808 -1.45 + 439.9989 C9H7F13NO2S+ 2 439.9984 1.14 + 468.0306 C11H11F13NO2S+ 1 468.0297 1.78 + 529.0815 C13H18F13N2O3S+ 1 529.0825 -1.82 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.0651 77115664 999 + 62.0601 3491591.2 45 + 72.0808 1104615 14 + 84.0807 1872422.8 24 + 439.9989 18798578 243 + 468.0306 3981841 51 + 529.0815 5250995 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182804.txt b/Eawag/MSBNK-Eawag-EQ01182804.txt new file mode 100644 index 00000000000..476f5b310c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182804.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01182804 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-bdcc2fa51b6d1724f9bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -2.01 + 57.0572 C3H7N+ 1 57.0573 -1.39 + 58.0651 C3H8N+ 1 58.0651 0 + 62.0601 C2H8NO+ 1 62.06 0.88 + 65.0198 C2H3F2+ 1 65.0197 0.44 + 72.0807 C4H10N+ 1 72.0808 -0.48 + 84.0809 C5H10N+ 1 84.0808 1.54 + 262.9909 C6H4F5N2O2S+ 5 262.9908 0.46 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0494 826979.4 11 + 57.0572 450715.1 6 + 58.0651 74473440 999 + 62.0601 1663844 22 + 65.0198 1695189.5 22 + 72.0807 1307922.6 17 + 84.0809 1714288.1 22 + 262.9909 1453291 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182805.txt b/Eawag/MSBNK-Eawag-EQ01182805.txt new file mode 100644 index 00000000000..14e69100793 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182805.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01182805 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-5424b954d6995b36df56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.92 + 57.0572 C3H7N+ 1 57.0573 -2.2 + 58.0651 C3H8N+ 1 58.0651 -0.33 + 62.06 C2H8NO+ 1 62.06 -0.35 + 65.0196 C2H3F2+ 1 65.0197 -2.49 + 68.9947 CF3+ 1 68.9947 -0.16 + 72.0809 C4H10N+ 1 72.0808 1.22 + 77.0199 C3H3F2+ 1 77.0197 2.54 + 84.0808 C5H10N+ 1 84.0808 0.45 + 95.0102 C3H2F3+ 1 95.0103 -1.62 + 113.0008 C3HF4+ 1 113.0009 -0.37 + 130.9913 C3F5+ 2 130.9915 -1.33 + 162.9978 C4HF6+ 4 162.9977 0.38 + 262.9899 C6H4F5N2O2S+ 4 262.9908 -3.48 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 56.0494 1033394.4 14 + 57.0572 480143.5 6 + 58.0651 70554808 999 + 62.06 1161553.5 16 + 65.0196 1843415.6 26 + 68.9947 1546071.8 21 + 72.0809 1242280.1 17 + 77.0199 715558.8 10 + 84.0808 1511182 21 + 95.0102 989452.1 14 + 113.0008 1532629.1 21 + 130.9913 631170.9 8 + 162.9978 1289867.2 18 + 262.9899 516104.5 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182806.txt b/Eawag/MSBNK-Eawag-EQ01182806.txt new file mode 100644 index 00000000000..0a3cf22e694 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182806.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01182806 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-cfedbe12e704dd6c5535 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.51 + 57.0572 C3H7N+ 1 57.0573 -1.86 + 58.0651 C3H8N+ 1 58.0651 -0.46 + 62.0601 C2H8NO+ 1 62.06 0.82 + 65.0199 C2H3F2+ 1 65.0197 1.85 + 68.9947 CF3+ 1 68.9947 -0.05 + 72.0807 C4H10N+ 1 72.0808 -0.9 + 77.0197 C3H3F2+ 1 77.0197 -0.23 + 84.0808 C5H10N+ 1 84.0808 0 + 95.0101 C3H2F3+ 1 95.0103 -1.78 + 113.001 C3HF4+ 2 113.0009 1.19 + 162.9973 C4HF6+ 3 162.9977 -2.15 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0494 772211.8 11 + 57.0572 453795.2 6 + 58.0651 68031112 999 + 62.0601 771854.4 11 + 65.0199 2404784.8 35 + 68.9947 3083468.5 45 + 72.0807 1091849.8 16 + 77.0197 592820.4 8 + 84.0808 1178622.6 17 + 95.0101 1277352.4 18 + 113.001 2505407.5 36 + 162.9973 1773745 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182807.txt b/Eawag/MSBNK-Eawag-EQ01182807.txt new file mode 100644 index 00000000000..bc7778487a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182807.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01182807 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-ea9fb8e1d6517c7c5610 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.47 + 57.0573 C3H7N+ 1 57.0573 0.14 + 58.0651 C3H8N+ 1 58.0651 0.06 + 65.0198 C2H3F2+ 1 65.0197 0.33 + 68.9946 CF3+ 1 68.9947 -0.27 + 72.0808 C4H10N+ 1 72.0808 0.79 + 95.0105 C3H2F3+ 1 95.0103 1.91 + 113.0008 C3HF4+ 1 113.0009 -1.11 + 130.9916 C3F5+ 3 130.9915 1.23 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0494 1219852.4 23 + 57.0573 380511.5 7 + 58.0651 52962228 999 + 65.0198 3236625.5 61 + 68.9946 6489181.5 122 + 72.0808 513731.1 9 + 95.0105 998003.8 18 + 113.0008 2038704.1 38 + 130.9916 797333.1 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182808.txt b/Eawag/MSBNK-Eawag-EQ01182808.txt new file mode 100644 index 00000000000..e8f412a6d64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182808.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01182808 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-e7af192dd8b7e8fe9186 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.51 + 58.0651 C3H8N+ 1 58.0651 -0.2 + 60.0444 C2H6NO+ 1 60.0444 -0.08 + 65.0197 C2H3F2+ 1 65.0197 -0.26 + 68.9946 CF3+ 1 68.9947 -0.6 + 75.0041 C3HF2+ 1 75.0041 -0.25 + 113.0011 C3HF4+ 2 113.0009 2.27 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0495 1618813.9 39 + 58.0651 40605836 999 + 60.0444 804705.4 19 + 65.0197 3026387.5 74 + 68.9946 11219567 276 + 75.0041 431517.7 10 + 113.0011 1650026 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182809.txt b/Eawag/MSBNK-Eawag-EQ01182809.txt new file mode 100644 index 00000000000..ad182b6344b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182809.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01182809 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-561 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.029 min +MS$FOCUSED_ION: BASE_PEAK 529.0821 +MS$FOCUSED_ION: PRECURSOR_M/Z 529.0825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aor-9000000000-5211db7132f7ac46cc24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.26 + 58.0651 C3H8N+ 1 58.0651 0.26 + 60.0446 C2H6NO+ 1 60.0444 3.92 + 65.0198 C2H3F2+ 1 65.0197 1.38 + 68.9947 CF3+ 1 68.9947 0.07 + 75.0041 C3HF2+ 1 75.0041 0.57 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0494 742215.2 50 + 58.0651 14597585 999 + 60.0446 1023009.4 70 + 65.0198 1324025.6 90 + 68.9947 10246674 701 + 75.0041 938465.1 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182851.txt b/Eawag/MSBNK-Eawag-EQ01182851.txt new file mode 100644 index 00000000000..cd7c6bb2309 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182851.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01182851 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0901300000-f76686bfa2557b6f2934 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.9609 FO2S- 1 82.9609 0.02 + 120.0124 C3H6NO2S- 2 120.0125 -0.41 + 181.0651 C5H10F5O- 5 181.0657 -3.3 + 283.0254 C8H5F8NO- 6 283.0249 1.65 + 322.0284 C11H5F9N- 7 322.0284 0 + 323.0376 C11H6F9N- 6 323.0362 4.22 + 368.0588 C9H10F10N2O2- 7 368.0588 -0.1 + 383.0801 C8H12F13N2- 4 383.0798 0.63 + 385.9904 C11H5F9NO2S- 4 385.9903 0.21 + 405.9966 C11H6F10NO2S- 3 405.9965 0.27 + 446.0091 C8H9F13NO3S- 2 446.0101 -2.29 + 447.0434 C13H12F9N2O3S- 2 447.043 0.71 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 82.9609 277022.3 39 + 120.0124 617506.8 88 + 181.0651 6980191 999 + 283.0254 66837.6 9 + 322.0284 457293.8 65 + 323.0376 56444.7 8 + 368.0588 49885.7 7 + 383.0801 231482.7 33 + 385.9904 233799 33 + 405.9966 503996.5 72 + 446.0091 1646144.4 235 + 447.0434 994909.8 142 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182852.txt b/Eawag/MSBNK-Eawag-EQ01182852.txt new file mode 100644 index 00000000000..07301225e57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182852.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01182852 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00e9-3902100000-9a0ce46405ea30718ae7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.23 + 64.9703 HO2S- 1 64.9703 -0.09 + 79.9574 O3S- 1 79.9574 0.24 + 80.9649 HO3S- 1 80.9652 -3.95 + 82.9608 FO2S- 1 82.9609 -0.44 + 91.9811 CH2NO2S- 1 91.9812 -0.57 + 117.9968 C3H4NO2S- 1 117.9968 -0.16 + 120.0124 C3H6NO2S- 2 120.0125 -0.48 + 121.0203 C3H7NO2S- 2 121.0203 0.03 + 181.0652 C5H10F5O- 5 181.0657 -3.14 + 248.9957 C8HF8- 7 248.9956 0.24 + 266.9861 C8F9- 6 266.9862 -0.39 + 302.0231 C11H4F8N- 8 302.0221 3.11 + 322.0284 C11H5F9N- 7 322.0284 0 + 323.035 C11H6F9N- 6 323.0362 -3.62 + 338.0232 C11H5F9NO- 7 338.0233 -0.36 + 385.9901 C11H5F9NO2S- 4 385.9903 -0.42 + 399.0766 C8H12F13N2O- 6 399.0748 4.56 + 405.996 C11H6F10NO2S- 4 405.9965 -1.16 + 432.0202 C7H9F13N2O2S- 3 432.0183 4.55 + 446.0116 C8H9F13NO3S- 3 446.0101 3.46 + 447.0425 C13H12F9N2O3S- 3 447.043 -1.21 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 63.9625 869827.3 155 + 64.9703 783803.6 139 + 79.9574 45833 8 + 80.9649 50487.3 9 + 82.9608 1181330.9 210 + 91.9811 1098406 196 + 117.9968 308588.9 55 + 120.0124 5595696 999 + 121.0203 80424.9 14 + 181.0652 4607295.5 822 + 248.9957 997583.2 178 + 266.9861 85979.7 15 + 302.0231 622393.3 111 + 322.0284 652717.7 116 + 323.035 67997.3 12 + 338.0232 402160.9 71 + 385.9901 503272.4 89 + 399.0766 191156.3 34 + 405.996 561322.3 100 + 432.0202 215679.6 38 + 446.0116 209261.6 37 + 447.0425 374358.8 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182853.txt b/Eawag/MSBNK-Eawag-EQ01182853.txt new file mode 100644 index 00000000000..43f0ddf4890 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182853.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01182853 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03k9-9710000000-3af5f975c798ae5916cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.01 + 64.9703 HO2S- 1 64.9703 0.03 + 79.9574 O3S- 1 79.9574 0.24 + 80.9651 HO3S- 1 80.9652 -0.84 + 82.9608 FO2S- 1 82.9609 -0.53 + 91.9811 CH2NO2S- 1 91.9812 -0.48 + 102.0021 C3H4NOS- 1 102.0019 1.7 + 117.9967 C3H4NO2S- 1 117.9968 -0.74 + 120.0124 C3H6NO2S- 2 120.0125 -0.54 + 149.0385 C4H9N2O2S- 1 149.039 -3.26 + 166.0416 C4H10N2O3S- 4 166.0418 -0.74 + 181.0651 C5H10F5O- 5 181.0657 -3.22 + 228.9901 C5H4F3N2O3S- 5 228.99 0.39 + 242.0035 C11HF5N- 8 242.0035 0.32 + 248.9956 C8HF8- 6 248.9956 0.18 + 302.0221 C11H4F8N- 7 302.0221 -0.23 + 338.0237 C11H5F9NO- 5 338.0233 1.08 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.9624 4134735.2 727 + 64.9703 2839189 499 + 79.9574 285335.3 50 + 80.9651 90790.5 15 + 82.9608 1013532.1 178 + 91.9811 1198814.6 210 + 102.0021 77182.6 13 + 117.9967 198961.7 35 + 120.0124 5676472.5 999 + 149.0385 85731.8 15 + 166.0416 1439747.5 253 + 181.0651 770571.8 135 + 228.9901 83483.1 14 + 242.0035 605221.8 106 + 248.9956 669733.5 117 + 302.0221 222620.5 39 + 338.0237 193686.2 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182854.txt b/Eawag/MSBNK-Eawag-EQ01182854.txt new file mode 100644 index 00000000000..fdf0a6c6a81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182854.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01182854 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9210000000-98322c5a63da73f87701 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.17 + 64.9703 HO2S- 1 64.9703 -0.09 + 79.9574 O3S- 1 79.9574 -0.14 + 80.9653 HO3S- 1 80.9652 1.8 + 82.9609 FO2S- 1 82.9609 0.85 + 91.9812 CH2NO2S- 1 91.9812 -0.15 + 102.0022 C3H4NOS- 1 102.0019 3.35 + 120.0124 C3H6NO2S- 2 120.0125 -0.28 + 121.0203 C3H7NO2S- 2 121.0203 -0.35 + 161.9968 C3H5F3O2S- 2 161.9968 0.19 + 166.0416 C4H10N2O3S- 4 166.0418 -1.02 + 216.9897 C4HF8O- 5 216.9905 -3.59 + 221.9969 C8H5F3O2S- 5 221.9968 0.61 + 228.9903 C5H4F3N2O3S- 5 228.99 1.05 + 242.0037 C11HF5N- 8 242.0035 0.95 + 248.9959 C8HF8- 7 248.9956 1.22 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 63.9625 7573571 999 + 64.9703 4449039.5 586 + 79.9574 357561.7 47 + 80.9653 121874 16 + 82.9609 619305.6 81 + 91.9812 633991.1 83 + 102.0022 98590.1 13 + 120.0124 2015244.2 265 + 121.0203 58227.1 7 + 161.9968 156781.1 20 + 166.0416 742838.9 97 + 216.9897 183389.4 24 + 221.9969 445936.9 58 + 228.9903 318921.8 42 + 242.0037 573578 75 + 248.9959 323816.5 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182855.txt b/Eawag/MSBNK-Eawag-EQ01182855.txt new file mode 100644 index 00000000000..85f9718a908 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182855.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01182855 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-03d260c658bd5f524e24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.05 + 64.9703 HO2S- 1 64.9703 -0.09 + 79.9574 O3S- 1 79.9574 0.33 + 80.9651 HO3S- 1 80.9652 -1.31 + 82.9607 FO2S- 1 82.9609 -1.45 + 91.9812 CH2NO2S- 1 91.9812 0.76 + 102.0022 C3H4NOS- 1 102.0019 2.37 + 112.0007 C5F2N- 1 112.0004 2.03 + 120.0124 C3H6NO2S- 2 120.0125 -0.35 + 149.0395 C4H9N2O2S- 4 149.039 3.08 + 216.9905 C4HF8O- 3 216.9905 -0.14 + 228.99 C5H4F3N2O3S- 6 228.99 -0.15 + 266.9863 C8F9- 7 266.9862 0.64 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 63.9625 9425023 999 + 64.9703 4608679.5 488 + 79.9574 298157.8 31 + 80.9651 61464.3 6 + 82.9607 371719.6 39 + 91.9812 238997 25 + 102.0022 77705.2 8 + 112.0007 73841 7 + 120.0124 447373.8 47 + 149.0395 72138.1 7 + 216.9905 200503.3 21 + 228.99 272960.7 28 + 266.9863 256739 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182856.txt b/Eawag/MSBNK-Eawag-EQ01182856.txt new file mode 100644 index 00000000000..dd569b5c298 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182856.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01182856 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-67f7b8e2c4bbf982fda4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.07 + 64.9703 HO2S- 1 64.9703 -0.21 + 74.0037 C5N- 1 74.0036 0.56 + 78.9735 HNO2S- 1 78.9733 2.44 + 79.9574 O3S- 1 79.9574 -0.14 + 80.9652 HO3S- 1 80.9652 0.39 + 82.9607 FO2S- 1 82.9609 -1.73 + 91.9812 CH2NO2S- 1 91.9812 0.26 + 161.9969 C3H5F3O2S- 2 161.9968 0.95 + 166.9925 C3H4FN2O3S- 3 166.9932 -4.23 + 221.9968 C8H5F3O2S- 5 221.9968 0.2 + 242.0034 C11HF5N- 8 242.0035 -0.06 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 63.9624 10646966 999 + 64.9703 4259525 399 + 74.0037 84965.4 7 + 78.9735 37451.3 3 + 79.9574 380650.8 35 + 80.9652 69436.9 6 + 82.9607 223059.6 20 + 91.9812 85518.8 8 + 161.9969 54739.5 5 + 166.9925 42913.8 4 + 221.9968 205890 19 + 242.0034 67601.2 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182857.txt b/Eawag/MSBNK-Eawag-EQ01182857.txt new file mode 100644 index 00000000000..2dca07caac7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182857.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01182857 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-9d168ec5634018b515e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.01 + 64.9703 HO2S- 1 64.9703 -0.33 + 74.0034 C5N- 1 74.0036 -3.16 + 79.9574 O3S- 1 79.9574 0.33 + 80.9652 HO3S- 1 80.9652 -0.09 + 82.9608 FO2S- 1 82.9609 -0.53 + 92.9958 C3F3- 1 92.9958 0.34 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.9624 11348731 999 + 64.9703 3238933.2 285 + 74.0034 81502 7 + 79.9574 325766.9 28 + 80.9652 46900.4 4 + 82.9608 107983.2 9 + 92.9958 60780.8 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182858.txt b/Eawag/MSBNK-Eawag-EQ01182858.txt new file mode 100644 index 00000000000..fecc55b79c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182858.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01182858 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-2c2ccdefe934c44aadd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9707 NOS- 1 61.9706 1.43 + 63.9624 O2S- 1 63.9624 -0.19 + 64.9702 HO2S- 1 64.9703 -0.44 + 79.9573 O3S- 1 79.9574 -0.43 + 82.9611 FO2S- 1 82.9609 2.69 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 61.9707 64204 6 + 63.9624 9239937 999 + 64.9702 1806355.8 195 + 79.9573 279066.5 30 + 82.9611 58497 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01182859.txt b/Eawag/MSBNK-Eawag-EQ01182859.txt new file mode 100644 index 00000000000..1970d6ff41e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01182859.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01182859 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11828 +CH$NAME: 6:2 Fluorotelomer sulfonamide amine oxide (6:2 FTNO) +CH$NAME: 3-(dimethylamino)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O3S +CH$EXACT_MASS: 528.0752297 +CH$SMILES: CN(C)CCC[NH+]([O-])S(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O3S/c1-27(2)5-3-6-28(29)32(30,31)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h28H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:157337 +CH$LINK: INCHIKEY WQNQTJSLPDZSDK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-559 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.018 min +MS$FOCUSED_ION: BASE_PEAK 527.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 527.068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-1c08d90e90427b711569 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9709 NOS- 1 61.9706 4.5 + 63.9624 O2S- 1 63.9624 -0.07 + 64.9703 HO2S- 1 64.9703 -0.33 + 79.9574 O3S- 1 79.9574 -0.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 61.9709 67733.1 9 + 63.9624 6787503.5 999 + 64.9703 940887.4 138 + 79.9574 131542.2 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183301.txt b/Eawag/MSBNK-Eawag-EQ01183301.txt new file mode 100644 index 00000000000..98dfc1aa8c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183301.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01183301 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-5e36132d6b2ef91e7401 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.1539 C9H20NO+ 1 158.1539 0.04 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 158.1539 365555648 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183302.txt b/Eawag/MSBNK-Eawag-EQ01183302.txt new file mode 100644 index 00000000000..b3c065a656f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183302.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01183302 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-26cf4e4f40c98bcac2dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.17 + 58.0651 C3H8N+ 1 58.0651 0.19 + 85.0651 C5H9O+ 1 85.0648 4.18 + 102.0913 C5H12NO+ 1 102.0913 0.02 + 123.1166 C9H15+ 1 123.1168 -1.86 + 140.1431 C9H18N+ 1 140.1434 -2.19 + 158.1539 C9H20NO+ 1 158.1539 -0.05 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0699 1106967 3 + 58.0651 18683176 55 + 85.0651 1360897.2 4 + 102.0913 4393666 13 + 123.1166 4372815 12 + 140.1431 933526.2 2 + 158.1539 336099744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183303.txt b/Eawag/MSBNK-Eawag-EQ01183303.txt new file mode 100644 index 00000000000..beef5e78e33 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183303.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01183303 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-3900000000-fd68bda7c1c566d914c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.57 + 58.0651 C3H8N+ 1 58.0651 0 + 67.0541 C5H7+ 1 67.0542 -1.67 + 81.0699 C6H9+ 1 81.0699 0.49 + 83.0855 C6H11+ 1 83.0855 -0.85 + 84.0806 C5H10N+ 1 84.0808 -1.54 + 85.0648 C5H9O+ 1 85.0648 -0.31 + 102.0913 C5H12NO+ 1 102.0913 -0.13 + 123.1168 C9H15+ 1 123.1168 -0.19 + 140.1434 C9H18N+ 1 140.1434 -0.01 + 158.1539 C9H20NO+ 1 158.1539 -0.15 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0698 7264677 34 + 58.0651 80754584 387 + 67.0541 1133658.1 5 + 81.0699 2523617.8 12 + 83.0855 758614.5 3 + 84.0806 1022682.2 4 + 85.0648 8190656 39 + 102.0913 11751533 56 + 123.1168 16231121 77 + 140.1434 1674385.4 8 + 158.1539 208242576 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183304.txt b/Eawag/MSBNK-Eawag-EQ01183304.txt new file mode 100644 index 00000000000..10f172961fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183304.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01183304 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9400000000-5334540ff45b87af6e53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0179 C2H3O+ 1 43.0178 0.29 + 44.0494 C2H6N+ 1 44.0495 -0.69 + 46.0288 CH4NO+ 1 46.0287 0.64 + 57.0699 C4H9+ 1 57.0699 0.5 + 58.0651 C3H8N+ 1 58.0651 0.39 + 59.0492 C3H7O+ 1 59.0491 1.37 + 67.0542 C5H7+ 1 67.0542 0.04 + 81.0699 C6H9+ 1 81.0699 0.4 + 83.0856 C6H11+ 1 83.0855 0.53 + 84.0809 C5H10N+ 1 84.0808 1.54 + 85.0648 C5H9O+ 1 85.0648 0.5 + 95.0854 C7H11+ 1 95.0855 -1.84 + 102.0913 C5H12NO+ 1 102.0913 -0.05 + 123.1169 C9H15+ 1 123.1168 0.74 + 158.154 C9H20NO+ 1 158.1539 0.23 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 43.0179 627921.8 5 + 44.0494 657652.1 5 + 46.0288 1346141.2 12 + 57.0699 14594792 131 + 58.0651 110840896 999 + 59.0492 1438891.9 12 + 67.0542 2892295.8 26 + 81.0699 6489068 58 + 83.0856 1423077.1 12 + 84.0809 1364138.5 12 + 85.0648 17237066 155 + 95.0854 1035654.1 9 + 102.0913 9722694 87 + 123.1169 15114056 136 + 158.154 58565204 527 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183305.txt b/Eawag/MSBNK-Eawag-EQ01183305.txt new file mode 100644 index 00000000000..0fd57145d05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183305.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01183305 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9100000000-0b92b2ca21384fcc501a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.89 + 43.0178 C2H3O+ 1 43.0178 -0.15 + 44.0494 C2H6N+ 1 44.0495 -0.6 + 46.0289 CH4NO+ 1 46.0287 3.3 + 55.0542 C4H7+ 1 55.0542 0.15 + 57.0699 C4H9+ 1 57.0699 0.23 + 58.0651 C3H8N+ 1 58.0651 0.32 + 59.0492 C3H7O+ 1 59.0491 1.24 + 67.0543 C5H7+ 1 67.0542 1.18 + 69.0698 C5H9+ 1 69.0699 -1.11 + 72.0808 C4H10N+ 1 72.0808 -0.05 + 81.0699 C6H9+ 1 81.0699 0.11 + 83.0854 C6H11+ 1 83.0855 -1.68 + 84.0808 C5H10N+ 1 84.0808 0 + 85.0648 C5H9O+ 1 85.0648 0.23 + 95.0856 C7H11+ 1 95.0855 0.33 + 102.0914 C5H12NO+ 1 102.0913 0.77 + 123.1169 C9H15+ 1 123.1168 0.8 + 140.1436 C9H18N+ 1 140.1434 1.73 + 158.154 C9H20NO+ 1 158.1539 0.33 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 41.0386 1471335.2 11 + 43.0178 908715.9 6 + 44.0494 704083.8 5 + 46.0289 2456168.5 18 + 55.0542 762558.6 5 + 57.0699 24174006 186 + 58.0651 129765576 999 + 59.0492 2859158.5 22 + 67.0543 4946356.5 38 + 69.0698 767774.2 5 + 72.0808 656937.9 5 + 81.0699 8925222 68 + 83.0854 1023529.1 7 + 84.0808 1780621.6 13 + 85.0648 21942616 168 + 95.0856 1332751.2 10 + 102.0914 4705378.5 36 + 123.1169 7321130 56 + 140.1436 641709.6 4 + 158.154 12416298 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183306.txt b/Eawag/MSBNK-Eawag-EQ01183306.txt new file mode 100644 index 00000000000..3578336ec8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183306.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01183306 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-373c65853dd62eaf9324 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.04 + 43.0178 C2H3O+ 1 43.0178 0.11 + 44.0494 C2H6N+ 1 44.0495 -1.3 + 46.0288 CH4NO+ 1 46.0287 1.06 + 55.0542 C4H7+ 1 55.0542 0.22 + 57.0699 C4H9+ 1 57.0699 0.7 + 58.0652 C3H8N+ 1 58.0651 0.65 + 59.0492 C3H7O+ 1 59.0491 1.05 + 67.0543 C5H7+ 1 67.0542 1.29 + 69.07 C5H9+ 1 69.0699 1.65 + 72.0808 C4H10N+ 1 72.0808 0.16 + 79.0543 C6H7+ 1 79.0542 0.52 + 81.0699 C6H9+ 1 81.0699 0.21 + 83.0855 C6H11+ 1 83.0855 -0.3 + 84.0811 C5H10N+ 1 84.0808 3.27 + 85.0649 C5H9O+ 1 85.0648 0.86 + 95.0856 C7H11+ 1 95.0855 0.33 + 102.0915 C5H12NO+ 1 102.0913 1.89 + 123.1169 C9H15+ 1 123.1168 0.37 + 158.1537 C9H20NO+ 1 158.1539 -1.21 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 41.0386 2329066 18 + 43.0178 1391430.2 10 + 44.0494 955718.6 7 + 46.0288 3003446.2 23 + 55.0542 2215307.8 17 + 57.0699 26218556 207 + 58.0652 126526280 999 + 59.0492 4093066.8 32 + 67.0543 5541678 43 + 69.07 1063476.1 8 + 72.0808 510320 4 + 79.0543 1281284.9 10 + 81.0699 9768247 77 + 83.0855 463803.5 3 + 84.0811 1621736.2 12 + 85.0649 18922024 149 + 95.0856 1300802.6 10 + 102.0915 1324004.2 10 + 123.1169 2860117.2 22 + 158.1537 1741896.1 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183307.txt b/Eawag/MSBNK-Eawag-EQ01183307.txt new file mode 100644 index 00000000000..b645f03e211 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183307.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01183307 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-16f9c44583dcaf02568e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.51 + 42.0338 C2H4N+ 1 42.0338 -0.22 + 43.0179 C2H3O+ 1 43.0178 0.65 + 43.0416 C2H5N+ 1 43.0417 -0.37 + 44.0494 C2H6N+ 1 44.0495 -1.38 + 46.0288 CH4NO+ 1 46.0287 0.31 + 53.0386 C4H5+ 1 53.0386 -0.25 + 55.0542 C4H7+ 1 55.0542 -1.1 + 57.0699 C4H9+ 1 57.0699 0.43 + 58.0652 C3H8N+ 1 58.0651 0.52 + 59.0491 C3H7O+ 1 59.0491 -0.89 + 65.0387 C5H5+ 1 65.0386 1.98 + 67.0543 C5H7+ 1 67.0542 1.06 + 79.0541 C6H7+ 1 79.0542 -1.99 + 81.0699 C6H9+ 1 81.0699 0.4 + 84.081 C5H10N+ 1 84.0808 2.99 + 85.0648 C5H9O+ 1 85.0648 0.5 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 41.0386 5125249.5 48 + 42.0338 806221.3 7 + 43.0179 1286252.2 12 + 43.0416 405551.9 3 + 44.0494 911147.4 8 + 46.0288 3324219.5 31 + 53.0386 767351.1 7 + 55.0542 3834737.8 36 + 57.0699 15041628 141 + 58.0652 106245864 999 + 59.0491 3555082.2 33 + 65.0387 1546234.2 14 + 67.0543 4642005 43 + 79.0541 2258129.8 21 + 81.0699 4877735.5 45 + 84.081 734311.5 6 + 85.0648 6433840 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183308.txt b/Eawag/MSBNK-Eawag-EQ01183308.txt new file mode 100644 index 00000000000..c2e7db1184e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183308.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01183308 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-fb387b277a159095457b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.23 + 42.0338 C2H4N+ 1 42.0338 0.23 + 43.0178 C2H3O+ 1 43.0178 -1.39 + 43.0416 C2H5N+ 1 43.0417 -0.46 + 44.0494 C2H6N+ 1 44.0495 -0.95 + 46.0288 CH4NO+ 1 46.0287 1.8 + 53.0385 C4H5+ 1 53.0386 -1.18 + 55.0542 C4H7+ 1 55.0542 0.08 + 57.0335 C3H5O+ 1 57.0335 -0.62 + 57.0699 C4H9+ 1 57.0699 0.76 + 58.0651 C3H8N+ 1 58.0651 0.32 + 59.0492 C3H7O+ 1 59.0491 0.4 + 65.0385 C5H5+ 1 65.0386 -0.83 + 67.0543 C5H7+ 1 67.0542 0.38 + 79.0543 C6H7+ 1 79.0542 0.91 + 81.0698 C6H9+ 1 81.0699 -1.11 + 85.0647 C5H9O+ 1 85.0648 -0.94 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 41.0386 6544278.5 88 + 42.0338 1832526.4 24 + 43.0178 1130771.8 15 + 43.0416 2309563.2 31 + 44.0494 459235.6 6 + 46.0288 3214386.2 43 + 53.0385 706037.8 9 + 55.0542 2694784.8 36 + 57.0335 504278.5 6 + 57.0699 4583822 61 + 58.0651 74283384 999 + 59.0492 1716802.4 23 + 65.0385 1672610.9 22 + 67.0543 2125608.2 28 + 79.0543 1765964.8 23 + 81.0698 856242.4 11 + 85.0647 1669512.1 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183309.txt b/Eawag/MSBNK-Eawag-EQ01183309.txt new file mode 100644 index 00000000000..4968dd65053 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183309.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01183309 +RECORD_TITLE: 2,2,6,6-Tetramethyl-4-Piperidinol; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11833 +CH$NAME: 2,2,6,6-Tetramethyl-4-Piperidinol +CH$NAME: 2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H19NO +CH$EXACT_MASS: 157.14666423 +CH$SMILES: CC1(CC(CC(N1)(C)C)O)C +CH$IUPAC: InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3 +CH$LINK: PUBCHEM CID:75471 +CH$LINK: INCHIKEY VDVUCLWJZJHFAV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-182 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.116 min +MS$FOCUSED_ION: BASE_PEAK 158.1539 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.1539 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-28b9f59d9cece379675a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.42 + 42.0338 C2H4N+ 1 42.0338 -0.04 + 43.0179 C2H3O+ 1 43.0178 1 + 43.0416 C2H5N+ 1 43.0417 -0.73 + 46.0288 CH4NO+ 1 46.0287 0.73 + 53.0386 C4H5+ 1 53.0386 0.26 + 55.0542 C4H7+ 1 55.0542 -0.27 + 57.0699 C4H9+ 1 57.0699 0.43 + 58.0651 C3H8N+ 1 58.0651 0.32 + 59.0492 C3H7O+ 1 59.0491 0.27 + 65.0386 C5H5+ 1 65.0386 0.46 + 67.0542 C5H7+ 1 67.0542 -0.64 + 79.0542 C6H7+ 1 79.0542 -0.35 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.0386 2499516 56 + 42.0338 4079703.5 92 + 43.0179 530437.1 12 + 43.0416 3737200.2 84 + 46.0288 1919490.1 43 + 53.0386 762045.6 17 + 55.0542 1404961.8 31 + 57.0699 1079402.9 24 + 58.0651 44013284 999 + 59.0492 1125045 25 + 65.0386 1093036.1 24 + 67.0542 884176.1 20 + 79.0542 741671.4 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183501.txt b/Eawag/MSBNK-Eawag-EQ01183501.txt new file mode 100644 index 00000000000..8a0be31296d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183501.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01183501 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-64b22749a1253295af1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0806 C8H10N+ 1 120.0808 -1.11 + 138.0912 C8H12NO+ 1 138.0913 -0.87 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 120.0806 34078216 999 + 138.0912 3786610 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183502.txt b/Eawag/MSBNK-Eawag-EQ01183502.txt new file mode 100644 index 00000000000..b1d73b6ae9c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183502.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01183502 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-52cb54fd10e0bd5439a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.84 + 93.07 C7H9+ 1 93.0699 1.2 + 103.0541 C8H7+ 1 103.0542 -0.75 + 120.0807 C8H10N+ 1 120.0808 -0.73 + 138.0913 C8H12NO+ 1 138.0913 -0.43 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.0543 71438.3 1 + 93.07 134580.2 3 + 103.0541 204706.6 5 + 120.0807 38522380 999 + 138.0913 408505 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183503.txt b/Eawag/MSBNK-Eawag-EQ01183503.txt new file mode 100644 index 00000000000..47a646b82d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183503.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01183503 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-5f205b8b04084bdaeba0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0337 C2H4N+ 1 42.0338 -2.31 + 91.0542 C7H7+ 1 91.0542 -0.16 + 93.0698 C7H9+ 1 93.0699 -0.52 + 103.0541 C8H7+ 1 103.0542 -0.9 + 118.0649 C8H8N+ 1 118.0651 -2.25 + 120.0806 C8H10N+ 1 120.0808 -1.11 + 138.0911 C8H12NO+ 1 138.0913 -2.09 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 42.0337 40164.1 1 + 91.0542 144552.8 4 + 93.0698 856749.6 26 + 103.0541 1871368.5 57 + 118.0649 60429.1 1 + 120.0806 32516146 999 + 138.0911 32980.7 1 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183504.txt b/Eawag/MSBNK-Eawag-EQ01183504.txt new file mode 100644 index 00000000000..b39e432f3a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183504.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01183504 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-f2b52c235d1c159ad691 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.77 + 53.0386 C4H5+ 1 53.0386 -0.32 + 77.0385 C6H5+ 1 77.0386 -0.42 + 79.0543 C6H7+ 1 79.0542 0.33 + 80.0495 C5H6N+ 1 80.0495 0.64 + 91.0542 C7H7+ 1 91.0542 -0.41 + 93.0698 C7H9+ 1 93.0699 -0.76 + 94.0651 C6H8N+ 1 94.0651 -0.22 + 95.049 C6H7O+ 1 95.0491 -1.11 + 103.0541 C8H7+ 1 103.0542 -1.05 + 118.0651 C8H8N+ 1 118.0651 0.08 + 119.0726 C8H9N+ 1 119.073 -3.11 + 120.0807 C8H10N+ 1 120.0808 -0.98 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 42.0338 126835.9 5 + 53.0386 45293.9 2 + 77.0385 80727.4 3 + 79.0543 103835.4 4 + 80.0495 46617.9 2 + 91.0542 507529.2 22 + 93.0698 1915156.5 85 + 94.0651 45488.9 2 + 95.049 41087.5 1 + 103.0541 6750015.5 301 + 118.0651 139052 6 + 119.0726 75048.9 3 + 120.0807 22377214 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183505.txt b/Eawag/MSBNK-Eawag-EQ01183505.txt new file mode 100644 index 00000000000..b4a1724c9b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183505.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01183505 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uk9-1900000000-b7427ad7d0eb4aeb33b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.59 + 53.0385 C4H5+ 1 53.0386 -1.18 + 77.0385 C6H5+ 1 77.0386 -0.81 + 79.0542 C6H7+ 1 79.0542 -0.16 + 80.0495 C5H6N+ 1 80.0495 0.64 + 91.0542 C7H7+ 1 91.0542 -0.75 + 92.0494 C6H6N+ 1 92.0495 -0.35 + 93.0698 C7H9+ 1 93.0699 -0.76 + 94.0651 C6H8N+ 1 94.0651 0.1 + 95.049 C6H7O+ 1 95.0491 -1.51 + 102.0464 C8H6+ 1 102.0464 -0.26 + 103.0541 C8H7+ 1 103.0542 -1.2 + 118.0651 C8H8N+ 1 118.0651 -0.05 + 119.0729 C8H9N+ 1 119.073 -0.68 + 120.0807 C8H10N+ 1 120.0808 -1.04 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 42.0338 192062.7 15 + 53.0385 203850 16 + 77.0385 275627.4 21 + 79.0542 129629.8 10 + 80.0495 79920.2 6 + 91.0542 1298105.4 102 + 92.0494 17486.5 1 + 93.0698 2148752 168 + 94.0651 56952.9 4 + 95.049 301058.4 23 + 102.0464 90269.5 7 + 103.0541 12702782 999 + 118.0651 185095.2 14 + 119.0729 187015.5 14 + 120.0807 11564621 909 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183506.txt b/Eawag/MSBNK-Eawag-EQ01183506.txt new file mode 100644 index 00000000000..0b8a31dbf10 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183506.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01183506 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-3900000000-d000e7b4a69f63766f08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.68 + 53.0385 C4H5+ 1 53.0386 -0.6 + 54.0338 C3H4N+ 1 54.0338 -0.81 + 55.0177 C3H3O+ 1 55.0178 -2.26 + 65.0388 C5H5+ 1 65.0386 3.28 + 77.0385 C6H5+ 1 77.0386 -0.42 + 79.0542 C6H7+ 1 79.0542 0.04 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 81.0335 C5H5O+ 1 81.0335 -0.16 + 91.0542 C7H7+ 1 91.0542 -0.5 + 92.0495 C6H6N+ 1 92.0495 -0.27 + 93.0698 C7H9+ 1 93.0699 -0.6 + 94.0651 C6H8N+ 1 94.0651 -0.55 + 95.0491 C6H7O+ 1 95.0491 -0.78 + 102.0463 C8H6+ 1 102.0464 -1.23 + 103.0541 C8H7+ 1 103.0542 -0.83 + 118.0652 C8H8N+ 1 118.0651 0.79 + 119.0729 C8H9N+ 1 119.073 -0.68 + 120.0807 C8H10N+ 1 120.0808 -0.53 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 42.0338 236219.7 16 + 53.0385 639685.3 45 + 54.0338 15881.2 1 + 55.0177 17581.3 1 + 65.0388 21592.8 1 + 77.0385 772494.1 55 + 79.0542 106895.5 7 + 80.0494 108255 7 + 81.0335 39799.9 2 + 91.0542 2111230.2 151 + 92.0495 31659 2 + 93.0698 1457684 104 + 94.0651 67436.9 4 + 95.0491 936814.1 67 + 102.0463 202122.7 14 + 103.0541 13904167 999 + 118.0652 188711.5 13 + 119.0729 233442 16 + 120.0807 4639205 333 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183507.txt b/Eawag/MSBNK-Eawag-EQ01183507.txt new file mode 100644 index 00000000000..5572c934701 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183507.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01183507 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9600000000-9f3ca18fd0efabb5e654 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 0.23 + 43.0416 C2H5N+ 1 43.0417 -0.02 + 51.0229 C4H3+ 1 51.0229 -0.58 + 53.0386 C4H5+ 1 53.0386 -0.39 + 55.0178 C3H3O+ 1 55.0178 -0.18 + 59.0491 C3H7O+ 1 59.0491 -0.96 + 65.0386 C5H5+ 1 65.0386 -0.01 + 77.0386 C6H5+ 1 77.0386 -0.22 + 78.0464 C6H6+ 1 78.0464 -0.62 + 79.0542 C6H7+ 1 79.0542 -0.54 + 80.0494 C5H6N+ 1 80.0495 -0.89 + 81.0335 C5H5O+ 1 81.0335 -0.44 + 91.0542 C7H7+ 1 91.0542 -0.41 + 92.0495 C6H6N+ 1 92.0495 0.06 + 93.0698 C7H9+ 1 93.0699 -0.76 + 94.0413 C6H6O+ 1 94.0413 0.08 + 94.0651 C6H8N+ 1 94.0651 -0.79 + 95.0491 C6H7O+ 1 95.0491 -0.54 + 102.0464 C8H6+ 1 102.0464 0.19 + 103.0542 C8H7+ 1 103.0542 -0.61 + 104.0497 C7H6N+ 1 104.0495 2.01 + 106.0413 C7H6O+ 1 106.0413 -0.45 + 118.0651 C8H8N+ 1 118.0651 -0.31 + 119.073 C8H9N+ 1 119.073 0.28 + 120.0808 C8H10N+ 1 120.0808 0.04 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 42.0338 202323.5 28 + 43.0416 45732.6 6 + 51.0229 333428.4 46 + 53.0386 1857353.5 259 + 55.0178 82791.5 11 + 59.0491 23289.4 3 + 65.0386 204535.6 28 + 77.0386 2556571.5 357 + 78.0464 26367.4 3 + 79.0542 63763.5 8 + 80.0494 116948.9 16 + 81.0335 125570.1 17 + 91.0542 3217774.8 450 + 92.0495 16452.5 2 + 93.0698 374047.8 52 + 94.0413 32979.3 4 + 94.0651 38468.4 5 + 95.0491 2896310 405 + 102.0464 402481.6 56 + 103.0542 7143099.5 999 + 104.0497 13645 1 + 106.0413 13303.7 1 + 118.0651 185805.7 25 + 119.073 126317.3 17 + 120.0808 473723.6 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183508.txt b/Eawag/MSBNK-Eawag-EQ01183508.txt new file mode 100644 index 00000000000..dc59ca5df08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183508.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01183508 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufs-9100000000-734bb7eda08fe1cb3c39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.51 + 42.0338 C2H4N+ 1 42.0338 -0.41 + 43.0178 C2H3O+ 1 43.0178 -1.48 + 43.0417 C2H5N+ 1 43.0417 0.07 + 50.0153 C4H2+ 1 50.0151 3.36 + 51.0229 C4H3+ 1 51.0229 -0.28 + 53.0385 C4H5+ 1 53.0386 -0.53 + 55.0178 C3H3O+ 1 55.0178 -1.43 + 59.049 C3H7O+ 1 59.0491 -1.73 + 63.0229 C5H3+ 1 63.0229 -0.73 + 65.0385 C5H5+ 1 65.0386 -0.48 + 67.0541 C5H7+ 1 67.0542 -1.67 + 75.0228 C6H3+ 1 75.0229 -1.05 + 77.0385 C6H5+ 1 77.0386 -0.52 + 78.0465 C6H6+ 1 78.0464 1.63 + 79.0542 C6H7+ 1 79.0542 -0.06 + 80.0495 C5H6N+ 1 80.0495 0.45 + 81.0335 C5H5O+ 1 81.0335 -0.44 + 91.0542 C7H7+ 1 91.0542 -0.58 + 93.0574 C6H7N+ 1 93.0573 1.32 + 93.0699 C7H9+ 1 93.0699 0.63 + 94.0411 C6H6O+ 1 94.0413 -2.03 + 95.0491 C6H7O+ 1 95.0491 -0.7 + 102.0463 C8H6+ 1 102.0464 -0.63 + 103.0542 C8H7+ 1 103.0542 -0.61 + 106.0413 C7H6O+ 1 106.0413 -0.16 + 117.0572 C8H7N+ 1 117.0573 -0.52 + 118.0652 C8H8N+ 1 118.0651 0.4 + 119.0729 C8H9N+ 1 119.073 -0.42 + 120.0806 C8H10N+ 1 120.0808 -1.81 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 41.0386 17444 5 + 42.0338 225396.1 68 + 43.0178 42383.1 12 + 43.0417 77057.3 23 + 50.0153 35930.6 10 + 51.0229 2011574.2 608 + 53.0385 1997471.8 604 + 55.0178 94501 28 + 59.049 18820.7 5 + 63.0229 43585.7 13 + 65.0385 885975.6 268 + 67.0541 23894.7 7 + 75.0228 25239.7 7 + 77.0385 3300818.2 999 + 78.0465 68986.5 20 + 79.0542 30881.9 9 + 80.0495 86513.8 26 + 81.0335 128592.5 38 + 91.0542 2722859.8 824 + 93.0574 45359.2 13 + 93.0699 66766.3 20 + 94.0411 38746.1 11 + 95.0491 3019765.8 913 + 102.0463 302077 91 + 103.0542 1796961.6 543 + 106.0413 21041 6 + 117.0572 20445.3 6 + 118.0652 157749.5 47 + 119.0729 44578.2 13 + 120.0806 37609.5 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01183509.txt b/Eawag/MSBNK-Eawag-EQ01183509.txt new file mode 100644 index 00000000000..93fe97bde47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01183509.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01183509 +RECORD_TITLE: 2-Amino-1-Phenylethanol; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11835 +CH$NAME: 2-Amino-1-Phenylethanol +CH$NAME: 2-amino-1-phenylethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.084063974 +CH$SMILES: C1=CC=C(C=C1)C(CN)O +CH$IUPAC: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 +CH$LINK: PUBCHEM CID:1000 +CH$LINK: INCHIKEY ULSIYEODSMZIPX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-162 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 120.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-fea8ed491e1ebfd541fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.32 + 43.0179 C2H3O+ 1 43.0178 1.18 + 43.0416 C2H5N+ 1 43.0417 -1.53 + 50.0151 C4H2+ 1 50.0151 -0.75 + 51.0229 C4H3+ 1 51.0229 0.1 + 53.0386 C4H5+ 1 53.0386 -0.03 + 55.0179 C3H3O+ 1 55.0178 1.41 + 59.0492 C3H7O+ 1 59.0491 1.24 + 63.023 C5H3+ 1 63.0229 0.6 + 65.0386 C5H5+ 1 65.0386 -0.13 + 67.0543 C5H7+ 1 67.0542 0.72 + 75.0229 C6H3+ 1 75.0229 -0.23 + 77.0386 C6H5+ 1 77.0386 -0.02 + 78.0464 C6H6+ 1 78.0464 -0.13 + 79.0541 C6H7+ 1 79.0542 -1.12 + 80.0492 C5H6N+ 1 80.0495 -3.18 + 81.0335 C5H5O+ 1 81.0335 0.5 + 91.0542 C7H7+ 1 91.0542 -0.08 + 93.0571 C6H7N+ 1 93.0573 -2.13 + 94.0414 C6H6O+ 1 94.0413 0.73 + 95.0491 C6H7O+ 1 95.0491 -0.22 + 102.0464 C8H6+ 1 102.0464 -0.18 + 103.0542 C8H7+ 1 103.0542 -0.16 + 104.0494 C7H6N+ 1 104.0495 -0.55 + 118.0651 C8H8N+ 1 118.0651 -0.18 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 42.0338 203898.3 43 + 43.0179 52262.9 11 + 43.0416 50366.5 10 + 50.0151 130428.1 27 + 51.0229 4720573 999 + 53.0386 1405349.9 297 + 55.0179 50672.7 10 + 59.0492 55070.5 11 + 63.023 118397.7 25 + 65.0386 1404931.2 297 + 67.0543 23186.2 4 + 75.0229 63283.4 13 + 77.0386 2284532.8 483 + 78.0464 86296.6 18 + 79.0541 14051.1 2 + 80.0492 62126.3 13 + 81.0335 90441.5 19 + 91.0542 1552014.5 328 + 93.0571 39316 8 + 94.0414 26205.9 5 + 95.0491 1940307.4 410 + 102.0464 158073.3 33 + 103.0542 299087.1 63 + 104.0494 36159.6 7 + 118.0651 74269.7 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184301.txt b/Eawag/MSBNK-Eawag-EQ01184301.txt new file mode 100644 index 00000000000..815b4d868b0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184301.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01184301 +RECORD_TITLE: Ethyldiphenylphosphine Oxide; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11843 +CH$NAME: Ethyldiphenylphosphine Oxide +CH$NAME: [ethyl(phenyl)phosphoryl]benzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15OP +CH$EXACT_MASS: 230.086052095 +CH$SMILES: CCP(=O)(C1=CC=CC=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 +CH$LINK: PUBCHEM CID:74423 +CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-257 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.374 min +MS$FOCUSED_ION: BASE_PEAK 231.0932 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-240219d73f59113dd813 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 231.0934 C14H16OP+ 1 231.0933 0.28 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 231.0934 1285600000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184302.txt b/Eawag/MSBNK-Eawag-EQ01184302.txt new file mode 100644 index 00000000000..29cf15e4550 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184302.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01184302 +RECORD_TITLE: Ethyldiphenylphosphine Oxide; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11843 +CH$NAME: Ethyldiphenylphosphine Oxide +CH$NAME: [ethyl(phenyl)phosphoryl]benzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15OP +CH$EXACT_MASS: 230.086052095 +CH$SMILES: CCP(=O)(C1=CC=CC=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 +CH$LINK: PUBCHEM CID:74423 +CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-257 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.374 min +MS$FOCUSED_ION: BASE_PEAK 231.0932 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-d2453863c5fe7e6f3375 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0466 C8H10OP+ 1 153.0464 1.66 + 231.0933 C14H16OP+ 1 231.0933 0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 153.0466 8121298 6 + 231.0933 1221898624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184303.txt b/Eawag/MSBNK-Eawag-EQ01184303.txt new file mode 100644 index 00000000000..b57bbc220b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184303.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01184303 +RECORD_TITLE: Ethyldiphenylphosphine Oxide; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11843 +CH$NAME: Ethyldiphenylphosphine Oxide +CH$NAME: [ethyl(phenyl)phosphoryl]benzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15OP +CH$EXACT_MASS: 230.086052095 +CH$SMILES: CCP(=O)(C1=CC=CC=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 +CH$LINK: PUBCHEM CID:74423 +CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-257 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.374 min +MS$FOCUSED_ION: BASE_PEAK 231.0932 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0190000000-28bc008a3c8b89ee997c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0203 C6H6P+ 1 109.0202 1.39 + 125.0149 C6H6OP+ 1 125.0151 -1.39 + 153.0464 C8H10OP+ 1 153.0464 0.36 + 231.0933 C14H16OP+ 1 231.0933 0.01 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 109.0203 4080391.5 4 + 125.0149 24001532 26 + 153.0464 126657328 142 + 231.0933 889412416 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184304.txt b/Eawag/MSBNK-Eawag-EQ01184304.txt new file mode 100644 index 00000000000..67cbb183714 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184304.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01184304 +RECORD_TITLE: Ethyldiphenylphosphine Oxide; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11843 +CH$NAME: Ethyldiphenylphosphine Oxide +CH$NAME: [ethyl(phenyl)phosphoryl]benzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15OP +CH$EXACT_MASS: 230.086052095 +CH$SMILES: CCP(=O)(C1=CC=CC=C1)C2=CC=CC=C2 +CH$IUPAC: InChI=1S/C14H15OP/c1-2-16(15,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3 +CH$LINK: PUBCHEM CID:74423 +CH$LINK: INCHIKEY AKTGKEBIBGSCLD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-257 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.374 min +MS$FOCUSED_ION: BASE_PEAK 231.0932 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.0933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fai-0960000000-9f208e1edad8882b78b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0698 C8H9+ 1 105.0699 -1.06 + 109.0203 C6H6P+ 1 109.0202 0.9 + 125.0151 C6H6OP+ 1 125.0151 0.01 + 153.0464 C8H10OP+ 1 153.0464 -0.03 + 231.0933 C14H16OP+ 1 231.0933 0.08 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 105.0698 17003740 51 + 109.0203 28574900 85 + 125.0151 187494144 563 + 153.0464 260639952 783 + 231.0933 332344288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184601.txt b/Eawag/MSBNK-Eawag-EQ01184601.txt new file mode 100644 index 00000000000..224ae1791bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184601.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01184601 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.649 min +MS$FOCUSED_ION: BASE_PEAK 149.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-ace0ee729e793bdcdab1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0732 C7H9N+ 1 107.073 2.79 + 122.0599 C7H8NO+ 1 122.06 -0.99 + 153.066 C7H9N2O2+ 1 153.0659 0.83 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 107.0732 8358.4 16 + 122.0599 1762.4 3 + 153.066 514235.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184602.txt b/Eawag/MSBNK-Eawag-EQ01184602.txt new file mode 100644 index 00000000000..2ab1c0d26f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184602.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01184602 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.649 min +MS$FOCUSED_ION: BASE_PEAK 149.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-1afccbeb3fb83b3c656a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0652 C7H8N+ 1 106.0651 0.27 + 107.0731 C7H9N+ 1 107.073 1.36 + 122.0598 C7H8NO+ 1 122.06 -1.93 + 153.066 C7H9N2O2+ 1 153.0659 0.73 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 106.0652 19644.5 53 + 107.0731 61942.8 170 + 122.0598 12398.8 34 + 153.066 363591.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184603.txt b/Eawag/MSBNK-Eawag-EQ01184603.txt new file mode 100644 index 00000000000..2b38f124261 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184603.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01184603 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.649 min +MS$FOCUSED_ION: BASE_PEAK 149.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pb9-0900000000-7c082e589d7531dff419 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0496 C5H6N+ 1 80.0495 1.98 + 106.0651 C7H8N+ 1 106.0651 -0.16 + 107.073 C7H9N+ 1 107.073 0.65 + 122.06 C7H8NO+ 1 122.06 -0.18 + 136.0634 C7H8N2O+ 1 136.0631 1.83 + 153.066 C7H9N2O2+ 1 153.0659 0.63 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 80.0496 5936.4 31 + 106.0651 36601.8 191 + 107.073 190735.8 999 + 122.06 36247.5 189 + 136.0634 21438.9 112 + 153.066 172685.8 904 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184604.txt b/Eawag/MSBNK-Eawag-EQ01184604.txt new file mode 100644 index 00000000000..dc879f16bd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184604.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01184604 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.649 min +MS$FOCUSED_ION: BASE_PEAK 149.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-68085ed88c730a3c4396 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.56 + 90.0465 C7H6+ 1 90.0464 1.54 + 106.0653 C7H8N+ 1 106.0651 1.64 + 107.073 C7H9N+ 1 107.073 0.58 + 122.06 C7H8NO+ 1 122.06 -0.18 + 136.063 C7H8N2O+ 1 136.0631 -0.75 + 153.066 C7H9N2O2+ 1 153.0659 0.63 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 79.0543 12664.8 58 + 90.0465 24763.6 115 + 106.0653 72485.4 337 + 107.073 214857.7 999 + 122.06 45023.2 209 + 136.063 11628.7 54 + 153.066 31264.6 145 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184605.txt b/Eawag/MSBNK-Eawag-EQ01184605.txt new file mode 100644 index 00000000000..089473634b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184605.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01184605 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.649 min +MS$FOCUSED_ION: BASE_PEAK 149.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-2900000000-994fa4570e1e4be4efb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.79 + 90.0464 C7H6+ 1 90.0464 0.36 + 106.0652 C7H8N+ 1 106.0651 0.84 + 107.073 C7H9N+ 1 107.073 0.29 + 122.0602 C7H8NO+ 1 122.06 1.57 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 79.0542 21278.7 128 + 90.0464 75893 459 + 106.0652 119503.4 723 + 107.073 165056.4 999 + 122.0602 31799 192 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184606.txt b/Eawag/MSBNK-Eawag-EQ01184606.txt new file mode 100644 index 00000000000..50979ce0ce9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184606.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01184606 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-177 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.649 min +MS$FOCUSED_ION: BASE_PEAK 149.0598 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-7900000000-3885a9480706aecd256d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0545 C6H7+ 1 79.0542 3.27 + 89.0387 C7H5+ 1 89.0386 1.04 + 90.0465 C7H6+ 1 90.0464 1.04 + 106.0653 C7H8N+ 1 106.0651 1.2 + 107.073 C7H9N+ 1 107.073 0.08 + 122.0604 C7H8NO+ 1 122.06 2.82 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 79.0545 13449 97 + 89.0387 13074.9 94 + 90.0465 137681.8 999 + 106.0653 113322.2 822 + 107.073 60798.9 441 + 122.0604 19866.5 144 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184651.txt b/Eawag/MSBNK-Eawag-EQ01184651.txt new file mode 100644 index 00000000000..e5fc7fab446 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184651.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01184651 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-5562e248736bda4a3b05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -0.71 + 44.9982 CHO2- 1 44.9982 -0.17 + 45.9935 NO2- 1 45.9935 1.7 + 65.9985 C3NO- 1 65.9985 -0.13 + 66.035 C4H4N- 1 66.0349 1.02 + 90.0346 C6H4N- 1 90.0349 -3.38 + 91.0304 C5H3N2- 1 91.0302 2.07 + 92.0141 C5H2NO- 1 92.0142 -0.7 + 104.038 C6H4N2- 1 104.038 0.21 + 121.0408 C6H5N2O- 1 121.0407 0.59 + 121.0533 C7H7NO- 1 121.0533 0 + 122.0487 C6H6N2O- 1 122.0486 0.97 + 133.0403 C7H5N2O- 1 133.0407 -3.07 + 151.0513 C7H7N2O2- 1 151.0513 0.04 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 41.9985 27579.7 1 + 44.9982 417632.7 21 + 45.9935 345038.4 17 + 65.9985 55494.1 2 + 66.035 38441.5 1 + 90.0346 27475.3 1 + 91.0304 34446.2 1 + 92.0141 105238.8 5 + 104.038 35748.3 1 + 121.0408 90378.1 4 + 121.0533 205958.6 10 + 122.0487 36427.9 1 + 133.0403 20858 1 + 151.0513 19487968 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184652.txt b/Eawag/MSBNK-Eawag-EQ01184652.txt new file mode 100644 index 00000000000..fd68c0f26be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184652.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01184652 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-3900000000-36b680bc3710c98524be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -1.61 + 44.9982 CHO2- 1 44.9982 0.34 + 45.9935 NO2- 1 45.9935 0.29 + 65.0143 C3HN2- 1 65.0145 -3.06 + 65.9986 C3NO- 1 65.9985 1.15 + 66.0349 C4H4N- 1 66.0349 -0.25 + 90.0348 C6H4N- 1 90.0349 -1.52 + 91.0303 C5H3N2- 1 91.0302 0.98 + 91.0427 C6H5N- 1 91.0427 -0.9 + 92.0142 C5H2NO- 1 92.0142 -0.2 + 104.0378 C6H4N2- 1 104.038 -1.91 + 106.0538 C6H6N2- 1 106.0536 1.02 + 107.0377 C6H5NO- 1 107.0377 0.08 + 108.0453 C6H6NO- 1 108.0455 -1.4 + 121.0406 C6H5N2O- 1 121.0407 -0.73 + 121.0531 C7H7NO- 1 121.0533 -1.57 + 122.0483 C6H6N2O- 1 122.0486 -2.16 + 133.0405 C7H5N2O- 1 133.0407 -2.04 + 134.0484 C7H6N2O- 1 134.0486 -1.11 + 151.0513 C7H7N2O2- 1 151.0513 0.14 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 41.9985 36814 4 + 44.9982 781546 94 + 45.9935 2504926.8 301 + 65.0143 46958.4 5 + 65.9986 87544.2 10 + 66.0349 108432.4 13 + 90.0348 37216.7 4 + 91.0303 112889.3 13 + 91.0427 33529.8 4 + 92.0142 160903.6 19 + 104.0378 70011.2 8 + 106.0538 31673.1 3 + 107.0377 45176.3 5 + 108.0453 33669.4 4 + 121.0406 175928.1 21 + 121.0531 281448.7 33 + 122.0483 49771.1 5 + 133.0405 37273.5 4 + 134.0484 33309.3 4 + 151.0513 8287935.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184653.txt b/Eawag/MSBNK-Eawag-EQ01184653.txt new file mode 100644 index 00000000000..f9906e925ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184653.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01184653 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9300000000-f40bef46a7bc3c24618c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 0.57 + 44.9982 CHO2- 1 44.9982 0.08 + 45.9935 NO2- 1 45.9935 0.12 + 50.0037 C3N- 1 50.0036 1.5 + 65.0146 C3HN2- 1 65.0145 1.63 + 65.9986 C3NO- 1 65.9985 1.03 + 66.0349 C4H4N- 1 66.0349 -1.06 + 90.0353 C6H4N- 1 90.0349 3.65 + 91.0304 C5H3N2- 1 91.0302 2.74 + 91.0427 C6H5N- 1 91.0427 0.02 + 92.0141 C5H2NO- 1 92.0142 -1.19 + 104.0381 C6H4N2- 1 104.038 1.02 + 106.0535 C6H6N2- 1 106.0536 -1.14 + 107.0376 C6H5NO- 1 107.0377 -0.42 + 108.0458 C6H6NO- 1 108.0455 2.69 + 121.041 C6H5N2O- 1 121.0407 2.04 + 121.0536 C7H7NO- 1 121.0533 2.4 + 122.0487 C6H6N2O- 1 122.0486 1.16 + 133.0401 C7H5N2O- 1 133.0407 -4.68 + 134.0489 C7H6N2O- 1 134.0486 2.87 + 151.0513 C7H7N2O2- 1 151.0513 -0.06 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 41.9986 38198.5 7 + 44.9982 640662.9 127 + 45.9935 5024972 999 + 50.0037 30262.8 6 + 65.0146 41505.6 8 + 65.9986 81733.7 16 + 66.0349 70117.1 13 + 90.0353 36376 7 + 91.0304 83733.5 16 + 91.0427 111079.3 22 + 92.0141 90955.9 18 + 104.0381 105504.5 20 + 106.0535 32393.3 6 + 107.0376 35202.9 6 + 108.0458 45296.6 9 + 121.041 123964.9 24 + 121.0536 131482.2 26 + 122.0487 26047.1 5 + 133.0401 18044.6 3 + 134.0489 26368.7 5 + 151.0513 1721568.6 342 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184654.txt b/Eawag/MSBNK-Eawag-EQ01184654.txt new file mode 100644 index 00000000000..a7849c9925d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184654.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01184654 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-1bc42f86fdf2d1d92ecf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9984 CNO- 1 41.9985 -2.52 + 44.9982 CHO2- 1 44.9982 0.93 + 45.9935 NO2- 1 45.9935 0.37 + 50.0037 C3N- 1 50.0036 1.81 + 65.0145 C3HN2- 1 65.0145 -0.36 + 65.9986 C3NO- 1 65.9985 0.45 + 66.035 C4H4N- 1 66.0349 0.44 + 91.0303 C5H3N2- 1 91.0302 0.98 + 91.0427 C6H5N- 1 91.0427 -0.14 + 92.0142 C5H2NO- 1 92.0142 -0.2 + 104.038 C6H4N2- 1 104.038 0.36 + 106.0536 C6H6N2- 1 106.0536 -0.13 + 107.0379 C6H5NO- 1 107.0377 2.21 + 121.0407 C6H5N2O- 1 121.0407 0.09 + 121.0532 C7H7NO- 1 121.0533 -0.56 + 151.0513 C7H7N2O2- 1 151.0513 0.04 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 41.9984 15016.9 2 + 44.9982 411087.1 57 + 45.9935 7176083 999 + 50.0037 44181.2 6 + 65.0145 31741.9 4 + 65.9986 55576.7 7 + 66.035 64694.3 9 + 91.0303 64806.4 9 + 91.0427 138904.3 19 + 92.0142 44333.6 6 + 104.038 59467.5 8 + 106.0536 14393.8 2 + 107.0379 17618.7 2 + 121.0407 37252.4 5 + 121.0532 38693.9 5 + 151.0513 292405.4 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184655.txt b/Eawag/MSBNK-Eawag-EQ01184655.txt new file mode 100644 index 00000000000..4c4965b5afb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184655.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01184655 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-57bc42f712556050d22b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 0.75 + 44.9982 CHO2- 1 44.9982 0.67 + 45.9935 NO2- 1 45.9935 0.45 + 50.0035 C3N- 1 50.0036 -2.92 + 65.9986 C3NO- 1 65.9985 0.22 + 66.0351 C4H4N- 1 66.0349 2.06 + 91.0305 C5H3N2- 1 91.0302 3.32 + 91.0428 C6H5N- 1 91.0427 0.86 + 104.038 C6H4N2- 1 104.038 -0.15 + 151.0517 C7H7N2O2- 1 151.0513 2.36 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 41.9986 14963.1 2 + 44.9982 211900.2 31 + 45.9935 6801935.5 999 + 50.0035 29311.6 4 + 65.9986 26410.6 3 + 66.0351 27528.7 4 + 91.0305 27113.7 3 + 91.0428 93720.1 13 + 104.038 26247.3 3 + 151.0517 31009 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184656.txt b/Eawag/MSBNK-Eawag-EQ01184656.txt new file mode 100644 index 00000000000..211676d628b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184656.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01184656 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-ae5819453c2611eaa3bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 -0.09 + 45.9934 NO2- 1 45.9935 -0.04 + 50.0038 C3N- 1 50.0036 2.57 + 65.9985 C3NO- 1 65.9985 -1.28 + 91.0427 C6H5N- 1 91.0427 -0.9 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.9982 140997.6 18 + 45.9934 7422761.5 999 + 50.0038 20405.9 2 + 65.9985 35706.3 4 + 91.0427 56242.5 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184657.txt b/Eawag/MSBNK-Eawag-EQ01184657.txt new file mode 100644 index 00000000000..17e44b04190 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184657.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01184657 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-606ab1effcc7f6ea5bf9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 1.01 + 45.9935 NO2- 1 45.9935 0.2 + 50.0036 C3N- 1 50.0036 -0.55 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 44.9982 85780.5 11 + 45.9935 7684894 999 + 50.0036 30470.8 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184658.txt b/Eawag/MSBNK-Eawag-EQ01184658.txt new file mode 100644 index 00000000000..32cd5e578c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184658.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01184658 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-47aade247ddb0314b91f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 0.34 + 45.9934 NO2- 1 45.9935 -0.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 44.9982 51866.9 7 + 45.9934 6833340.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184659.txt b/Eawag/MSBNK-Eawag-EQ01184659.txt new file mode 100644 index 00000000000..cd839e95b8d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184659.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01184659 +RECORD_TITLE: 2-amino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11846 +CH$NAME: 2-amino-6-nitrotoluene +CH$NAME: 2-methyl-3-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8N2O2 +CH$EXACT_MASS: 152.058577496 +CH$SMILES: O=N(=O)C=1C=CC=C(N)C1C +CH$IUPAC: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3 +CH$LINK: PUBCHEM CID:11783 +CH$LINK: INCHIKEY HFCFJYRLBAANKN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.660 min +MS$FOCUSED_ION: BASE_PEAK 151.0513 +MS$FOCUSED_ION: PRECURSOR_M/Z 151.0513 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-daf2b630f576ad0ca8ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 -0.85 + 45.9934 NO2- 1 45.9935 -0.04 + 50.0036 C3N- 1 50.0036 0.13 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 44.9982 21111.5 3 + 45.9934 5669499.5 999 + 50.0036 19383.5 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184751.txt b/Eawag/MSBNK-Eawag-EQ01184751.txt new file mode 100644 index 00000000000..283e5951844 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184751.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ01184751 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0790000000-a67ac01a8def92986643 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.06 + 52.0193 C3H2N- 1 52.0193 0.43 + 65.0144 C3HN2- 1 65.0145 -1.3 + 65.9985 C3NO- 1 65.9985 0.11 + 72.993 C2HO3- 1 72.9931 -2.03 + 76.0193 C5H2N- 1 76.0193 0.29 + 77.0145 C4HN2- 1 77.0145 -0.16 + 80.0141 C4H2NO- 1 80.0142 -0.9 + 89.0143 C5HN2- 1 89.0145 -2.29 + 93.0096 C4HN2O- 1 93.0094 1.98 + 105.0094 C5HN2O- 1 105.0094 -0.79 + 106.0172 C5H2N2O- 1 106.0173 -0.91 + 107.0251 C5H3N2O- 1 107.0251 0.1 + 118.0173 C6H2N2O- 1 118.0173 0.14 + 119.0252 C6H3N2O- 1 119.0251 0.98 + 120.0206 C5H2N3O- 1 120.0203 2.4 + 135.0198 C6H3N2O2- 1 135.02 -1.6 + 136.0281 C6H4N2O2- 1 136.0278 1.68 + 147.0205 C7H3N2O2- 1 147.02 3.58 + 149.0229 C6H3N3O2- 1 149.0231 -1.12 + 153.0308 C6H5N2O3- 1 153.0306 1.74 + 163.0153 C7H3N2O3- 1 163.0149 2.21 + 164.0229 C7H4N2O3- 1 164.0227 0.91 + 166.026 C6H4N3O3- 1 166.0258 1.15 + 176.0103 C7H2N3O3- 1 176.0102 0.78 + 177.0179 C7H3N3O3- 1 177.018 -0.24 + 181.0129 C6H3N3O4- 1 181.0129 -0.2 + 194.0209 C7H4N3O4- 1 194.0207 0.7 + 195.9997 C6H2N3O5- 1 196 -1.49 + 196.0238 C6H4N4O4- 1 196.0238 -0.27 + 207.0163 C7H3N4O4- 1 207.016 1.61 + 211.0107 C6H3N4O5- 1 211.0109 -0.85 + 213.0029 C6H3N3O6- 1 213.0027 0.65 + 223.0103 C7H3N4O5- 1 223.0109 -2.49 + 224.0181 C7H4N4O5- 1 224.0187 -2.87 + 241.0216 C7H5N4O6- 1 241.0215 0.56 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 50.0036 2472797.2 15 + 52.0193 1662314 10 + 65.0144 2931584 18 + 65.9985 1696446.1 10 + 72.993 2699675 17 + 76.0193 1625064 10 + 77.0145 1947011.6 12 + 80.0141 3570404.2 22 + 89.0143 1215308.2 7 + 93.0096 1069350.2 6 + 105.0094 1881127.2 11 + 106.0172 1406050 8 + 107.0251 25656448 162 + 118.0173 869597.2 5 + 119.0252 3061027 19 + 120.0206 2471895 15 + 135.0198 4410602.5 27 + 136.0281 1575198.9 9 + 147.0205 1791646.9 11 + 149.0229 2195691.8 13 + 153.0308 1392295.8 8 + 163.0153 5905059 37 + 164.0229 4272118.5 27 + 166.026 8563871 54 + 176.0103 1995337.5 12 + 177.0179 5235013 33 + 181.0129 88506864 560 + 194.0209 21861508 138 + 195.9997 2587358 16 + 196.0238 2714653 17 + 207.0163 2407265 15 + 211.0107 2218745 14 + 213.0029 55443116 351 + 223.0103 7331692.5 46 + 224.0181 2059739.6 13 + 241.0216 157701728 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184752.txt b/Eawag/MSBNK-Eawag-EQ01184752.txt new file mode 100644 index 00000000000..c9eeea7b3e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184752.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ01184752 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08gj-2920000000-b297ac3c664deaa5f9ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.17 + 52.0194 C3H2N- 1 52.0193 1.68 + 64.0066 C3N2- 1 64.0067 -1.1 + 64.0195 C4H2N- 1 64.0193 2.79 + 65.0145 C3HN2- 1 65.0145 -0.24 + 65.9987 C3NO- 1 65.9985 1.84 + 72.993 C2HO3- 1 72.9931 -1.29 + 76.0193 C5H2N- 1 76.0193 0.29 + 77.0147 C4HN2- 1 77.0145 2.52 + 80.0142 C4H2NO- 1 80.0142 -0.04 + 89.0144 C5HN2- 1 89.0145 -1.52 + 90.0225 C5H2N2- 1 90.0223 2.16 + 92.0144 C5H2NO- 1 92.0142 2.21 + 93.0099 C4HN2O- 1 93.0094 4.69 + 105.0096 C5HN2O- 1 105.0094 1.54 + 106.0174 C5H2N2O- 1 106.0173 1.17 + 107.0251 C5H3N2O- 1 107.0251 -0.11 + 109.0172 C5H3NO2- 1 109.0169 2.34 + 117.0092 C6HN2O- 1 117.0094 -1.63 + 119.0251 C6H3N2O- 1 119.0251 -0.11 + 120.009 C6H2NO2- 1 120.0091 -1.26 + 120.0205 C5H2N3O- 1 120.0203 1.64 + 131.0254 C7H3N2O- 1 131.0251 2.34 + 132.0203 C6H2N3O- 1 132.0203 -0.08 + 135.0201 C6H3N2O2- 1 135.02 0.55 + 136.0276 C6H4N2O2- 1 136.0278 -1.35 + 147.0201 C7H3N2O2- 1 147.02 0.57 + 148.028 C7H4N2O2- 1 148.0278 1 + 149.0234 C6H3N3O2- 1 149.0231 2.47 + 153.0311 C6H5N2O3- 1 153.0306 3.24 + 163.0146 C7H3N2O3- 1 163.0149 -1.63 + 164.023 C7H4N2O3- 1 164.0227 1.66 + 166.0257 C6H4N3O3- 1 166.0258 -0.59 + 176.0103 C7H2N3O3- 1 176.0102 0.7 + 177.0182 C7H3N3O3- 1 177.018 1.4 + 181.0127 C6H3N3O4- 1 181.0129 -0.88 + 183.0046 C6H3N2O5- 1 183.0047 -0.55 + 194.0209 C7H4N3O4- 1 194.0207 0.7 + 196.0003 C6H2N3O5- 1 196 1.47 + 196.0233 C6H4N4O4- 1 196.0238 -2.76 + 207.0162 C7H3N4O4- 1 207.016 1.09 + 211.0113 C6H3N4O5- 1 211.0109 2.11 + 213.0027 C6H3N3O6- 1 213.0027 -0.21 + 223.0109 C7H3N4O5- 1 223.0109 -0.02 + 224.0183 C7H4N4O5- 1 224.0187 -1.92 + 241.0211 C7H5N4O6- 1 241.0215 -1.28 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 50.0036 6598480.5 147 + 52.0194 3939612.5 87 + 64.0066 1182562.6 26 + 64.0195 2166038 48 + 65.0145 7740912 172 + 65.9987 5824177.5 129 + 72.993 4316937.5 96 + 76.0193 2920270.5 65 + 77.0147 3525801.8 78 + 80.0142 19677278 438 + 89.0144 4120111.5 91 + 90.0225 2767411.5 61 + 92.0144 1895981.2 42 + 93.0099 1185600.4 26 + 105.0096 1955115.1 43 + 106.0174 3020957.2 67 + 107.0251 41335856 921 + 109.0172 3327289.8 74 + 117.0092 1123738.5 25 + 119.0251 12345935 275 + 120.009 2400132 53 + 120.0205 4386346.5 97 + 131.0254 3175725.2 70 + 132.0203 1042231.6 23 + 135.0201 9887631 220 + 136.0276 6168094 137 + 147.0201 5866039.5 130 + 148.028 1791928.2 39 + 149.0234 5958296.5 132 + 153.0311 2972393.8 66 + 163.0146 4657619 103 + 164.023 9785966 218 + 166.0257 12932314 288 + 176.0103 2436288.8 54 + 177.0182 7426580.5 165 + 181.0127 23868976 532 + 183.0046 1467718.6 32 + 194.0209 12675848 282 + 196.0003 40821056 910 + 196.0233 4642914.5 103 + 207.0162 4346991.5 96 + 211.0113 1043800.1 23 + 213.0027 44792052 999 + 223.0109 8442842 188 + 224.0183 4551255.5 101 + 241.0211 7628443.5 170 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184753.txt b/Eawag/MSBNK-Eawag-EQ01184753.txt new file mode 100644 index 00000000000..391743b70cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184753.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ01184753 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-4900000000-f845c1e194f26c9d6094 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.4 + 52.0192 C3H2N- 1 52.0193 -0.45 + 64.0067 C3N2- 1 64.0067 0.57 + 64.0193 C4H2N- 1 64.0193 0.52 + 65.0145 C3HN2- 1 65.0145 -0.95 + 65.9986 C3NO- 1 65.9985 0.22 + 66.0099 C2N3- 1 66.0098 1.22 + 68.0143 C3H2NO- 1 68.0142 2.14 + 72.993 C2HO3- 1 72.9931 -2.03 + 76.0194 C5H2N- 1 76.0193 1.29 + 77.0147 C4HN2- 1 77.0145 2.71 + 80.0141 C4H2NO- 1 80.0142 -0.52 + 89.0144 C5HN2- 1 89.0145 -1.35 + 90.0224 C5H2N2- 1 90.0223 1.06 + 91.0304 C5H3N2- 1 91.0302 2.74 + 92.0144 C5H2NO- 1 92.0142 2.12 + 102.0224 C6H2N2- 1 102.0223 0.72 + 103.0299 C6H3N2- 1 103.0302 -3.05 + 105.0096 C5HN2O- 1 105.0094 1.61 + 106.0172 C5H2N2O- 1 106.0173 -0.62 + 107.025 C5H3N2O- 1 107.0251 -0.75 + 109.0168 C5H3NO2- 1 109.0169 -0.74 + 117.0093 C6HN2O- 1 117.0094 -1.24 + 119.0251 C6H3N2O- 1 119.0251 0.15 + 120.0092 C6H2NO2- 1 120.0091 1.02 + 120.0205 C5H2N3O- 1 120.0203 1.76 + 131.0252 C7H3N2O- 1 131.0251 0.83 + 132.021 C6H2N3O- 1 132.0203 4.78 + 135.0198 C6H3N2O2- 1 135.02 -1.37 + 136.0275 C6H4N2O2- 1 136.0278 -2.25 + 147.0205 C7H3N2O2- 1 147.02 3.47 + 148.0284 C7H4N2O2- 1 148.0278 3.68 + 149.0237 C6H3N3O2- 1 149.0231 3.9 + 163.0153 C7H3N2O3- 1 163.0149 2.58 + 164.0229 C7H4N2O3- 1 164.0227 1.01 + 166.0019 C6H2N2O4- 1 166.002 -0.38 + 166.026 C6H4N3O3- 1 166.0258 0.88 + 176.0106 C7H2N3O3- 1 176.0102 2.6 + 177.0177 C7H3N3O3- 1 177.018 -1.87 + 182.0212 C6H4N3O4- 1 182.0207 2.83 + 183.005 C6H3N2O5- 1 183.0047 1.28 + 194.0208 C7H4N3O4- 1 194.0207 0.39 + 196.0001 C6H2N3O5- 1 196 0.31 + 207.0168 C7H3N4O4- 1 207.016 3.96 + 213.002 C6H3N3O6- 1 213.0027 -3.36 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 50.0036 9016367 159 + 52.0192 4664952.5 82 + 64.0067 1612321.4 28 + 64.0193 2939795.5 51 + 65.0145 6159689 108 + 65.9986 7537714 133 + 66.0099 869631.6 15 + 68.0143 945035.6 16 + 72.993 2546303.2 45 + 76.0194 3064053 54 + 77.0147 2160298.8 38 + 80.0141 21823756 385 + 89.0144 4895971.5 86 + 90.0224 1628639.6 28 + 91.0304 1393348.4 24 + 92.0144 3136906 55 + 102.0224 1120659.5 19 + 103.0299 943575.8 16 + 105.0096 1262736.5 22 + 106.0172 2069967.2 36 + 107.025 10359659 183 + 109.0168 5639500 99 + 117.0093 1044498.2 18 + 119.0251 12897469 227 + 120.0092 7158588.5 126 + 120.0205 2011665.8 35 + 131.0252 4821293 85 + 132.021 1022474.6 18 + 135.0198 8535331 150 + 136.0275 4292584.5 75 + 147.0205 2195095.5 38 + 148.0284 2399424.8 42 + 149.0237 2121227.2 37 + 163.0153 2396215.8 42 + 164.0229 3375188.2 59 + 166.0019 1935913.5 34 + 166.026 4928287.5 87 + 176.0106 1922456.2 33 + 177.0177 4347038 76 + 182.0212 1553285.2 27 + 183.005 2735054.8 48 + 194.0208 1467681.9 25 + 196.0001 56515968 999 + 207.0168 2276536.8 40 + 213.002 5138697 90 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184754.txt b/Eawag/MSBNK-Eawag-EQ01184754.txt new file mode 100644 index 00000000000..e5523fd456c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184754.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ01184754 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-8900000000-3c2abcbcf5d390b7f031 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.36 + 52.0194 C3H2N- 1 52.0193 2.48 + 64.0194 C4H2N- 1 64.0193 1.36 + 65.0146 C3HN2- 1 65.0145 0.46 + 65.9985 C3NO- 1 65.9985 -1.28 + 68.9984 C3HO2- 1 68.9982 3.37 + 72.9933 C2HO3- 1 72.9931 1.84 + 74.0037 C5N- 1 74.0036 1.19 + 76.0193 C5H2N- 1 76.0193 -0.01 + 77.0145 C4HN2- 1 77.0145 0.14 + 80.0142 C4H2NO- 1 80.0142 -0.04 + 89.0145 C5HN2- 1 89.0145 -0.24 + 89.9988 C5NO- 1 89.9985 2.39 + 90.0223 C5H2N2- 1 90.0223 -1.06 + 91.0301 C5H3N2- 1 91.0302 -0.28 + 92.0142 C5H2NO- 1 92.0142 0.47 + 102.0228 C6H2N2- 1 102.0223 4.02 + 106.0173 C5H2N2O- 1 106.0173 0.02 + 107.0248 C5H3N2O- 1 107.0251 -2.82 + 109.0168 C5H3NO2- 1 109.0169 -1.16 + 119.0249 C6H3N2O- 1 119.0251 -1.91 + 120.0091 C6H2NO2- 1 120.0091 -0.06 + 122.025 C6H4NO2- 1 122.0248 1.89 + 131.0251 C7H3N2O- 1 131.0251 -0.22 + 135.0194 C6H3N2O2- 1 135.02 -4.08 + 147.0202 C7H3N2O2- 1 147.02 1.5 + 148.0285 C7H4N2O2- 1 148.0278 4.6 + 149.0238 C6H3N3O2- 1 149.0231 4.72 + 166.0021 C6H2N2O4- 1 166.002 0.73 + 166.0261 C6H4N3O3- 1 166.0258 1.98 + 177.018 C7H3N3O3- 1 177.018 -0.06 + 183.0043 C6H3N2O5- 1 183.0047 -2.39 + 195.9999 C6H2N3O5- 1 196 -0.24 + 223.0114 C7H3N4O5- 1 223.0109 2.44 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 50.0036 10618023 324 + 52.0194 2798625 85 + 64.0194 6909971 211 + 65.0146 6639948 203 + 65.9985 9337300 285 + 68.9984 837540.5 25 + 72.9933 1109090.5 33 + 74.0037 1895042 57 + 76.0193 7181350 219 + 77.0145 1975732.6 60 + 80.0142 15027543 459 + 89.0145 5976596.5 182 + 89.9988 2094841 64 + 90.0223 1934078.2 59 + 91.0301 1802058.2 55 + 92.0142 3577204.8 109 + 102.0228 1849611.2 56 + 106.0173 2032475 62 + 107.0248 4155279.2 127 + 109.0168 4940412.5 151 + 119.0249 7938585.5 242 + 120.0091 7739213.5 236 + 122.025 1702618.4 52 + 131.0251 5951526.5 182 + 135.0194 4490505.5 137 + 147.0202 1519777.9 46 + 148.0285 1724148.5 52 + 149.0238 1641066.4 50 + 166.0021 5693483.5 174 + 166.0261 977824.9 29 + 177.018 3053711.2 93 + 183.0043 1522348.8 46 + 195.9999 32658046 999 + 223.0114 1370270.1 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184755.txt b/Eawag/MSBNK-Eawag-EQ01184755.txt new file mode 100644 index 00000000000..1ac69047086 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184755.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ01184755 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9400000000-bf7d81af31639a3439f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.13 + 52.0194 C3H2N- 1 52.0193 2.85 + 62.0037 C4N- 1 62.0036 1.47 + 63.0114 C4HN- 1 63.0114 -0.38 + 64.0068 C3N2- 1 64.0067 1.28 + 64.0193 C4H2N- 1 64.0193 0.05 + 65.0145 C3HN2- 1 65.0145 -0.24 + 65.9985 C3NO- 1 65.9985 -0.13 + 68.9983 C3HO2- 1 68.9982 1.38 + 72.9933 C2HO3- 1 72.9931 2.57 + 74.0038 C5N- 1 74.0036 2.12 + 76.0192 C5H2N- 1 76.0193 -1.32 + 77.0149 C4HN2- 1 77.0145 4.89 + 80.0141 C4H2NO- 1 80.0142 -1.47 + 88.0068 C5N2- 1 88.0067 0.95 + 89.0146 C5HN2- 1 89.0145 0.36 + 89.9987 C5NO- 1 89.9985 1.54 + 90.0225 C5H2N2- 1 90.0223 1.56 + 91.0303 C5H3N2- 1 91.0302 1.56 + 92.0143 C5H2NO- 1 92.0142 0.71 + 102.0226 C6H2N2- 1 102.0223 2.07 + 106.0173 C5H2N2O- 1 106.0173 0.31 + 107.0252 C5H3N2O- 1 107.0251 0.96 + 109.017 C5H3NO2- 1 109.0169 1.01 + 119.0251 C6H3N2O- 1 119.0251 0.47 + 120.0091 C6H2NO2- 1 120.0091 -0.18 + 122.0245 C6H4NO2- 1 122.0248 -1.74 + 131.0252 C7H3N2O- 1 131.0251 0.71 + 135.0201 C6H3N2O2- 1 135.02 0.55 + 147.0198 C7H3N2O2- 1 147.02 -1.3 + 166.0022 C6H2N2O4- 1 166.002 1 + 177.0182 C7H3N3O3- 1 177.018 1.14 + 195.9999 C6H2N3O5- 1 196 -0.63 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 50.0036 14988102 896 + 52.0194 3147143 188 + 62.0037 1177522.4 70 + 63.0114 1560495.8 93 + 64.0068 2837824.8 169 + 64.0193 14285016 854 + 65.0145 8541893 510 + 65.9985 16707826 999 + 68.9983 1144962.4 68 + 72.9933 966230.5 57 + 74.0038 2857143.2 170 + 76.0192 12775198 763 + 77.0149 1165225.2 69 + 80.0141 8383375.5 501 + 88.0068 1170599.8 69 + 89.0146 9118392 545 + 89.9987 3423699.5 204 + 90.0225 2898291 173 + 91.0303 1342619.4 80 + 92.0143 3555560.2 212 + 102.0226 1797487.2 107 + 106.0173 2127778.5 127 + 107.0252 1373534.1 82 + 109.017 2682252 160 + 119.0251 6509196 389 + 120.0091 7433220.5 444 + 122.0245 3851580 230 + 131.0252 5513523.5 329 + 135.0201 4303588 257 + 147.0198 1198196 71 + 166.0022 3620193.5 216 + 177.0182 1611026 96 + 195.9999 8839253 528 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184756.txt b/Eawag/MSBNK-Eawag-EQ01184756.txt new file mode 100644 index 00000000000..810c71aa8b0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184756.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ01184756 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0i09-9100000000-3e894918359a3339cc07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.33 + 52.0194 C3H2N- 1 52.0193 2.41 + 62.0036 C4N- 1 62.0036 -0.81 + 63.0115 C4HN- 1 63.0114 0.71 + 64.0067 C3N2- 1 64.0067 -0.27 + 64.0193 C4H2N- 1 64.0193 0.17 + 65.0034 C4HO- 1 65.0033 1.44 + 65.0147 C3HN2- 1 65.0145 1.99 + 65.9984 C3NO- 1 65.9985 -1.4 + 68.9984 C3HO2- 1 68.9982 3.26 + 74.0037 C5N- 1 74.0036 1.6 + 76.0193 C5H2N- 1 76.0193 -0.01 + 80.0142 C4H2NO- 1 80.0142 0.53 + 89.0145 C5HN2- 1 89.0145 0.11 + 89.9988 C5NO- 1 89.9985 3.32 + 90.0221 C5H2N2- 1 90.0223 -2.76 + 92.0144 C5H2NO- 1 92.0142 2.12 + 102.0223 C6H2N2- 1 102.0223 -0.1 + 109.0171 C5H3NO2- 1 109.0169 1.92 + 119.025 C6H3N2O- 1 119.0251 -0.5 + 120.0092 C6H2NO2- 1 120.0091 0.52 + 122.0251 C6H4NO2- 1 122.0248 2.64 + 131.0254 C7H3N2O- 1 131.0251 2.69 + 135.0201 C6H3N2O2- 1 135.02 0.55 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0036 13526852 999 + 52.0194 1102989.8 81 + 62.0036 1043258.4 77 + 63.0115 1712257.6 126 + 64.0067 1706000 125 + 64.0193 8670306 640 + 65.0034 1750205.9 129 + 65.0147 3747297 276 + 65.9984 12005341 886 + 68.9984 1499564.8 110 + 74.0037 1711272.2 126 + 76.0193 6621701 489 + 80.0142 2123406.5 156 + 89.0145 5842110 431 + 89.9988 2421774.2 178 + 90.0221 1192104.8 88 + 92.0144 2251418.8 166 + 102.0223 1508995.8 111 + 109.0171 1525481.5 112 + 119.025 1704897.2 125 + 120.0092 3705789.8 273 + 122.0251 1641121.2 121 + 131.0254 1503994.1 111 + 135.0201 1187069.5 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184757.txt b/Eawag/MSBNK-Eawag-EQ01184757.txt new file mode 100644 index 00000000000..1d744d6b78a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184757.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01184757 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0wmi-9000000000-d3d778b34cac5a8195a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.06 + 52.0195 C3H2N- 1 52.0193 3.51 + 62.0037 C4N- 1 62.0036 1.65 + 63.0116 C4HN- 1 63.0114 2.64 + 64.0067 C3N2- 1 64.0067 0.21 + 64.0193 C4H2N- 1 64.0193 0.29 + 65.0148 C3HN2- 1 65.0145 3.63 + 65.9986 C3NO- 1 65.9985 0.34 + 74.0037 C5N- 1 74.0036 1.5 + 76.0194 C5H2N- 1 76.0193 1.39 + 89.0144 C5HN2- 1 89.0145 -1.52 + 89.9987 C5NO- 1 89.9985 1.29 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0036 14559969 999 + 52.0195 854281.4 58 + 62.0037 1609770.4 110 + 63.0116 1737623.1 119 + 64.0067 1777915.4 121 + 64.0193 6310297 432 + 65.0148 2226174.8 152 + 65.9986 9789628 671 + 74.0037 3282836.5 225 + 76.0194 3403782.5 233 + 89.0144 3494878.8 239 + 89.9987 2615108.2 179 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184758.txt b/Eawag/MSBNK-Eawag-EQ01184758.txt new file mode 100644 index 00000000000..0d981151001 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184758.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01184758 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0wmi-9000000000-9910fe7a3b10963ff6a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.17 + 62.0036 C4N- 1 62.0036 0.42 + 63.0115 C4HN- 1 63.0114 1.49 + 64.0068 C3N2- 1 64.0067 2.24 + 64.0193 C4H2N- 1 64.0193 0.88 + 65.0146 C3HN2- 1 65.0145 0.58 + 65.9985 C3NO- 1 65.9985 -0.7 + 74.0036 C5N- 1 74.0036 0.26 + 76.0194 C5H2N- 1 76.0193 1.09 + 89.0146 C5HN2- 1 89.0145 0.79 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0036 12797430 999 + 62.0036 2685688.8 209 + 63.0115 1606835.4 125 + 64.0068 1842066.8 143 + 64.0193 2925258.5 228 + 65.0146 1826418.9 142 + 65.9985 8180400.5 638 + 74.0036 3636450.8 283 + 76.0194 1603768.9 125 + 89.0146 1381411.2 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184759.txt b/Eawag/MSBNK-Eawag-EQ01184759.txt new file mode 100644 index 00000000000..346bb6b8f12 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184759.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01184759 +RECORD_TITLE: N-Methyl-2,4,6-trinitroaniline; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11847 +CH$NAME: N-Methyl-2,4,6-trinitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6N4O6 +CH$EXACT_MASS: 242.028733912 +CH$SMILES: O=N(=O)C=1C=C(C(NC)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C7H6N4O6/c1-8-7-5(10(14)15)2-4(9(12)13)3-6(7)11(16)17/h2-3,8H,1H3 +CH$LINK: PUBCHEM CID:66101 +CH$LINK: INCHIKEY CFYAUGJHWXGWHI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 241.0214 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0wmi-9000000000-67fe5e7217df0d1fd4fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.06 + 62.0038 C4N- 1 62.0036 2.15 + 64.0066 C3N2- 1 64.0067 -1.46 + 64.0193 C4H2N- 1 64.0193 0.88 + 65.0147 C3HN2- 1 65.0145 2.57 + 65.9985 C3NO- 1 65.9985 -0.24 + 74.0039 C5N- 1 74.0036 3.35 + 89.0145 C5HN2- 1 89.0145 -0.32 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0036 10712402 999 + 62.0038 2688110.2 250 + 64.0066 1424399.1 132 + 64.0193 1361602.4 126 + 65.0147 1877920 175 + 65.9985 4830042 450 + 74.0039 2578802.2 240 + 89.0145 1192221.5 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184801.txt b/Eawag/MSBNK-Eawag-EQ01184801.txt new file mode 100644 index 00000000000..812cb074c53 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184801.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01184801 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-6d51e3e5eb17f5caf965 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0758 C7H9N2+ 1 121.076 -1.57 + 122.0835 C7H10N2+ 1 122.0838 -2.54 + 138.0789 C7H10N2O+ 1 138.0788 1.06 + 151.074 C7H9N3O+ 1 151.074 -0.26 + 168.0766 C7H10N3O2+ 1 168.0768 -0.63 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 121.0758 1568785.1 19 + 122.0835 1449789.8 18 + 138.0789 269332.7 3 + 151.074 4616959 58 + 168.0766 79333392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184802.txt b/Eawag/MSBNK-Eawag-EQ01184802.txt new file mode 100644 index 00000000000..509e670b42d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184802.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01184802 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-0900000000-8592d538ac145ffb2ce0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0603 C5H7N2+ 1 95.0604 -0.47 + 105.0448 C6H5N2+ 1 105.0447 0.68 + 121.076 C7H9N2+ 1 121.076 -0.24 + 122.0838 C7H10N2+ 1 122.0838 -0.73 + 123.0556 C6H7N2O+ 1 123.0553 2.53 + 123.0792 C6H9N3+ 1 123.0791 0.44 + 138.0789 C7H10N2O+ 1 138.0788 1.17 + 150.0663 C7H8N3O+ 1 150.0662 0.53 + 151.074 C7H9N3O+ 1 151.074 -0.36 + 168.0767 C7H10N3O2+ 1 168.0768 -0.44 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 95.0603 589851.4 15 + 105.0448 324471.6 8 + 121.076 12248672 328 + 122.0838 8155032.5 218 + 123.0556 210787.5 5 + 123.0792 477150.6 12 + 138.0789 653719.3 17 + 150.0663 1192374.8 31 + 151.074 14667990 392 + 168.0767 37292180 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184803.txt b/Eawag/MSBNK-Eawag-EQ01184803.txt new file mode 100644 index 00000000000..a48c2658162 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184803.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01184803 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-4649cf02bd469d844ede +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0525 C4H6N2+ 1 82.0525 -1.19 + 94.0651 C6H8N+ 1 94.0651 -0.31 + 95.0602 C5H7N2+ 1 95.0604 -2.08 + 105.0448 C6H5N2+ 1 105.0447 0.39 + 105.0573 C7H7N+ 1 105.0573 -0.44 + 121.076 C7H9N2+ 1 121.076 -0.18 + 122.0838 C7H10N2+ 1 122.0838 -0.54 + 123.079 C6H9N3+ 1 123.0791 -0.74 + 137.0712 C7H9N2O+ 1 137.0709 1.61 + 138.079 C7H10N2O+ 1 138.0788 2.05 + 150.0663 C7H8N3O+ 1 150.0662 0.42 + 151.074 C7H9N3O+ 1 151.074 -0.06 + 168.0768 C7H10N3O2+ 1 168.0768 0.01 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 82.0525 252828.2 8 + 94.0651 1392864.8 46 + 95.0602 718486.2 23 + 105.0448 268614.4 8 + 105.0573 484701.2 16 + 121.076 29916366 999 + 122.0838 14745207 492 + 123.079 775046.6 25 + 137.0712 346086.2 11 + 138.079 462872.8 15 + 150.0663 4028653.5 134 + 151.074 13879441 463 + 168.0768 9450164 315 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184804.txt b/Eawag/MSBNK-Eawag-EQ01184804.txt new file mode 100644 index 00000000000..ec7bad7cfad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184804.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ01184804 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-1900000000-ee92f934c0e8603f7b1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.38 + 68.0494 C4H6N+ 1 68.0495 -0.98 + 77.0388 C6H5+ 1 77.0386 2.58 + 80.0494 C5H6N+ 1 80.0495 -0.98 + 81.0574 C5H7N+ 1 81.0573 0.79 + 82.0526 C4H6N2+ 1 82.0525 0.95 + 93.0572 C6H7N+ 1 93.0573 -1.52 + 94.0651 C6H8N+ 1 94.0651 -0.15 + 95.0602 C5H7N2+ 1 95.0604 -2.24 + 96.0683 C5H8N2+ 1 96.0682 0.67 + 104.0495 C7H6N+ 1 104.0495 0.06 + 105.0573 C7H7N+ 1 105.0573 0.07 + 106.0526 C6H6N2+ 1 106.0525 0.15 + 108.0684 C6H8N2+ 1 108.0682 1.54 + 109.0758 C6H9N2+ 1 109.076 -2.32 + 121.076 C7H9N2+ 1 121.076 -0.18 + 122.0838 C7H10N2+ 1 122.0838 -0.16 + 123.0792 C6H9N3+ 1 123.0791 0.81 + 134.0713 C7H8N3+ 1 134.0713 0.19 + 150.0661 C7H8N3O+ 1 150.0662 -0.29 + 151.074 C7H9N3O+ 1 151.074 -0.16 + 168.0764 C7H10N3O2+ 1 168.0768 -1.81 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 54.0338 242699.7 8 + 68.0494 330039.3 10 + 77.0388 195397.9 6 + 80.0494 252470.2 8 + 81.0574 158119.2 5 + 82.0526 379035.2 12 + 93.0572 239597.3 7 + 94.0651 5767444.5 190 + 95.0602 575194.7 19 + 96.0683 253758.1 8 + 104.0495 557126.2 18 + 105.0573 2644183.8 87 + 106.0526 205260.8 6 + 108.0684 185630.2 6 + 109.0758 202970.6 6 + 121.076 30231178 999 + 122.0838 11948151 394 + 123.0792 638748.9 21 + 134.0713 168316.5 5 + 150.0661 5626877.5 185 + 151.074 4870909.5 160 + 168.0764 1346299.2 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184805.txt b/Eawag/MSBNK-Eawag-EQ01184805.txt new file mode 100644 index 00000000000..41e1ce80235 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184805.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ01184805 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-3900000000-aecf21e3d8fd6afdf44b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.71 + 54.0339 C3H4N+ 1 54.0338 2 + 67.0542 C5H7+ 1 67.0542 -1.11 + 68.0496 C4H6N+ 1 68.0495 1.94 + 77.0385 C6H5+ 1 77.0386 -0.69 + 80.0494 C5H6N+ 1 80.0495 -1.36 + 81.0572 C5H7N+ 1 81.0573 -0.72 + 82.0525 C4H6N2+ 1 82.0525 -0.17 + 93.0574 C6H7N+ 1 93.0573 1.19 + 94.0651 C6H8N+ 1 94.0651 -0.31 + 95.0491 C6H7O+ 1 95.0491 -0.44 + 95.0603 C5H7N2+ 1 95.0604 -1.28 + 96.068 C5H8N2+ 1 96.0682 -1.79 + 104.0495 C7H6N+ 1 104.0495 -0.24 + 105.0448 C6H5N2+ 1 105.0447 0.75 + 105.0573 C7H7N+ 1 105.0573 0 + 106.0525 C6H6N2+ 1 106.0525 -0.78 + 106.0649 C7H8N+ 1 106.0651 -1.75 + 109.076 C6H9N2+ 1 109.076 0.2 + 121.076 C7H9N2+ 1 121.076 -0.43 + 122.0838 C7H10N2+ 1 122.0838 -0.54 + 137.0711 C7H9N2O+ 1 137.0709 1.16 + 150.0661 C7H8N3O+ 1 150.0662 -0.39 + 151.0742 C7H9N3O+ 1 151.074 1.46 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 53.0385 392808.8 16 + 54.0339 371749.5 15 + 67.0542 579528.5 24 + 68.0496 568290.1 23 + 77.0385 1190331.8 50 + 80.0494 501795 21 + 81.0572 617421.6 26 + 82.0525 731700.9 30 + 93.0574 568855.4 23 + 94.0651 11151389 470 + 95.0491 281497.9 11 + 95.0603 660008.1 27 + 96.068 434499.2 18 + 104.0495 2063469.9 87 + 105.0448 518237.2 21 + 105.0573 5366526 226 + 106.0525 618991.7 26 + 106.0649 235591.2 9 + 109.076 257655.2 10 + 121.076 23691552 999 + 122.0838 6076075 256 + 137.0711 315502.3 13 + 150.0661 4645525.5 195 + 151.0742 1110341.9 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184806.txt b/Eawag/MSBNK-Eawag-EQ01184806.txt new file mode 100644 index 00000000000..35c80c47469 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184806.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ01184806 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-6900000000-fa07b2ddca9682576b04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.37 + 54.0338 C3H4N+ 1 54.0338 -0.12 + 65.0387 C5H5+ 1 65.0386 1.39 + 67.0541 C5H7+ 1 67.0542 -2.02 + 68.0493 C4H6N+ 1 68.0495 -3 + 77.0385 C6H5+ 1 77.0386 -0.59 + 78.0337 C5H4N+ 1 78.0338 -1.2 + 78.0463 C6H6+ 1 78.0464 -1.52 + 79.0417 C5H5N+ 1 79.0417 0.21 + 80.0496 C5H6N+ 1 80.0495 1.02 + 81.0574 C5H7N+ 1 81.0573 0.69 + 82.0524 C4H6N2+ 1 82.0525 -1.75 + 93.0573 C6H7N+ 1 93.0573 -0.53 + 94.0651 C6H8N+ 1 94.0651 0.01 + 95.0492 C6H7O+ 1 95.0491 0.2 + 95.0604 C5H7N2+ 1 95.0604 0.01 + 96.0682 C5H8N2+ 1 96.0682 0.28 + 104.0494 C7H6N+ 1 104.0495 -0.46 + 105.0447 C6H5N2+ 1 105.0447 -0.48 + 105.0573 C7H7N+ 1 105.0573 -0.44 + 106.0525 C6H6N2+ 1 106.0525 -0.78 + 106.065 C7H8N+ 1 106.0651 -0.81 + 109.0759 C6H9N2+ 1 109.076 -1.13 + 121.076 C7H9N2+ 1 121.076 -0.18 + 122.0837 C7H10N2+ 1 122.0838 -1.6 + 134.0713 C7H8N3+ 1 134.0713 -0.15 + 150.066 C7H8N3O+ 1 150.0662 -1.2 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 53.0386 732264.6 45 + 54.0338 646145.2 40 + 65.0387 136654.3 8 + 67.0541 1028767 64 + 68.0493 433429.1 27 + 77.0385 2750651 171 + 78.0337 426538.1 26 + 78.0463 623664.1 38 + 79.0417 215847.6 13 + 80.0496 1083721.1 67 + 81.0574 930258.8 58 + 82.0524 1313301.8 82 + 93.0573 880816.1 55 + 94.0651 11300919 706 + 95.0492 835391.6 52 + 95.0604 849186 53 + 96.0682 511700 31 + 104.0494 2989844.8 186 + 105.0447 1222806.5 76 + 105.0573 6543169.5 408 + 106.0525 958662.3 59 + 106.065 380583.3 23 + 109.0759 297621.8 18 + 121.076 15986479 999 + 122.0837 2409312.2 150 + 134.0713 136262.3 8 + 150.066 2698571.8 168 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184807.txt b/Eawag/MSBNK-Eawag-EQ01184807.txt new file mode 100644 index 00000000000..e0bfb37c1cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184807.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ01184807 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0kou-9500000000-65377c15275457f1138d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.15 + 53.0386 C4H5+ 1 53.0386 0.01 + 54.0338 C3H4N+ 1 54.0338 -0.12 + 55.0417 C3H5N+ 1 55.0417 1.66 + 56.0497 C3H6N+ 1 56.0495 4.32 + 65.0385 C5H5+ 1 65.0386 -0.95 + 66.034 C4H4N+ 1 66.0338 3.11 + 67.0542 C5H7+ 1 67.0542 0.14 + 68.0495 C4H6N+ 1 68.0495 0.03 + 77.0386 C6H5+ 1 77.0386 0.3 + 78.0339 C5H4N+ 1 78.0338 1.25 + 78.0464 C6H6+ 1 78.0464 -0.16 + 79.0418 C5H5N+ 1 79.0417 1.85 + 80.0495 C5H6N+ 1 80.0495 0.36 + 81.0573 C5H7N+ 1 81.0573 0.41 + 82.0525 C4H6N2+ 1 82.0525 -0.17 + 93.0574 C6H7N+ 1 93.0573 1.11 + 94.0651 C6H8N+ 1 94.0651 -0.31 + 95.0491 C6H7O+ 1 95.0491 -0.76 + 95.0603 C5H7N2+ 1 95.0604 -1.03 + 96.0446 C5H6NO+ 1 96.0444 2.24 + 104.0495 C7H6N+ 1 104.0495 0.2 + 105.0448 C6H5N2+ 1 105.0447 0.97 + 105.0574 C7H7N+ 1 105.0573 1.38 + 106.0526 C6H6N2+ 1 106.0525 0.3 + 106.0649 C7H8N+ 1 106.0651 -1.89 + 109.0759 C6H9N2+ 1 109.076 -0.99 + 121.076 C7H9N2+ 1 121.076 0.14 + 150.0662 C7H8N3O+ 1 150.0662 0.32 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 51.0229 902960.6 128 + 53.0386 1970111.2 281 + 54.0338 1080055.8 154 + 55.0417 248558.7 35 + 56.0497 160620.2 22 + 65.0385 670909.4 95 + 66.034 295920.8 42 + 67.0542 2194786.2 313 + 68.0495 201210.5 28 + 77.0386 5012445.5 715 + 78.0339 846121.8 120 + 78.0464 1779920 254 + 79.0418 487092.6 69 + 80.0495 1528766.2 218 + 81.0573 571253.6 81 + 82.0525 1808997.5 258 + 93.0574 1111100.1 158 + 94.0651 6976681 996 + 95.0491 1687509.8 240 + 95.0603 832080.4 118 + 96.0446 374537.1 53 + 104.0495 4491966 641 + 105.0448 2745679.8 392 + 105.0574 2817824 402 + 106.0526 558178.3 79 + 106.0649 296390.4 42 + 109.0759 130253 18 + 121.076 6995745 999 + 150.0662 603218.5 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184808.txt b/Eawag/MSBNK-Eawag-EQ01184808.txt new file mode 100644 index 00000000000..c2eea0e7185 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184808.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ01184808 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-9200000000-628403fff7e2f81b5dd6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.32 + 51.0229 C4H3+ 1 51.0229 -0.3 + 52.0182 C3H2N+ 1 52.0182 1.19 + 52.0308 C4H4+ 1 52.0308 0.63 + 53.0386 C4H5+ 1 53.0386 0.08 + 54.0338 C3H4N+ 1 54.0338 -0.4 + 55.0417 C3H5N+ 1 55.0417 0.34 + 65.0387 C5H5+ 1 65.0386 1.28 + 66.0339 C4H4N+ 1 66.0338 1.61 + 66.0463 C5H6+ 1 66.0464 -1.2 + 67.0419 C4H5N+ 1 67.0417 3.14 + 67.0542 C5H7+ 1 67.0542 0.25 + 68.0493 C4H6N+ 1 68.0495 -2.33 + 77.0386 C6H5+ 1 77.0386 -0.19 + 78.0338 C5H4N+ 1 78.0338 -0.12 + 78.0464 C6H6+ 1 78.0464 -0.25 + 79.0416 C5H5N+ 1 79.0417 -0.46 + 80.0495 C5H6N+ 1 80.0495 0.16 + 81.0448 C4H5N2+ 1 81.0447 0.92 + 81.0574 C5H7N+ 1 81.0573 1.73 + 82.0525 C4H6N2+ 1 82.0525 -0.07 + 93.0574 C6H7N+ 1 93.0573 0.86 + 94.0651 C6H8N+ 1 94.0651 -0.39 + 95.0491 C6H7O+ 1 95.0491 0.04 + 95.0604 C5H7N2+ 1 95.0604 0.33 + 96.0446 C5H6NO+ 1 96.0444 2 + 104.0494 C7H6N+ 1 104.0495 -0.75 + 105.0448 C6H5N2+ 1 105.0447 0.32 + 105.0572 C7H7N+ 1 105.0573 -0.51 + 106.0529 C6H6N2+ 1 106.0525 2.96 + 106.0653 C7H8N+ 1 106.0651 1.78 + 121.076 C7H9N2+ 1 121.076 0.01 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 42.0338 441754.7 71 + 51.0229 3691722 595 + 52.0182 326121.2 52 + 52.0308 796090.9 128 + 53.0386 2547349.5 411 + 54.0338 1629816.5 263 + 55.0417 396194.8 63 + 65.0387 1103721.2 178 + 66.0339 325764.8 52 + 66.0463 268132.8 43 + 67.0419 183773.2 29 + 67.0542 1924591.9 310 + 68.0493 287070.9 46 + 77.0386 6189998.5 999 + 78.0338 1531713.1 247 + 78.0464 1674697.1 270 + 79.0416 652530.3 105 + 80.0495 1859999.6 300 + 81.0448 292690.8 47 + 81.0574 333734.9 53 + 82.0525 1298891.8 209 + 93.0574 1343676.9 216 + 94.0651 4168045.8 672 + 95.0491 1711972.4 276 + 95.0604 866579.7 139 + 96.0446 363864.2 58 + 104.0494 3903920.5 630 + 105.0448 2084187.9 336 + 105.0572 682162.1 110 + 106.0529 322116.7 51 + 106.0653 249100.8 40 + 121.076 2752311.8 444 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184809.txt b/Eawag/MSBNK-Eawag-EQ01184809.txt new file mode 100644 index 00000000000..f690028fd8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184809.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ01184809 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.616 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9100000000-85a22225517f5bb410c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 0.14 + 50.0152 C4H2+ 1 50.0151 1.1 + 51.0229 C4H3+ 1 51.0229 0.3 + 52.0183 C3H2N+ 1 52.0182 1.85 + 52.0308 C4H4+ 1 52.0308 0.11 + 53.0386 C4H5+ 1 53.0386 -0.21 + 54.0338 C3H4N+ 1 54.0338 0.38 + 55.0417 C3H5N+ 1 55.0417 1.66 + 63.023 C5H3+ 1 63.0229 1.66 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0339 C4H4N+ 1 66.0338 1.26 + 66.0466 C5H6+ 1 66.0464 3.65 + 67.0418 C4H5N+ 1 67.0417 2.34 + 67.0542 C5H7+ 1 67.0542 -0.43 + 68.0495 C4H6N+ 1 68.0495 -0.19 + 77.0386 C6H5+ 1 77.0386 0.2 + 78.0339 C5H4N+ 1 78.0338 1.25 + 79.0418 C5H5N+ 1 79.0417 2.34 + 80.0496 C5H6N+ 1 80.0495 1.5 + 82.0529 C4H6N2+ 1 82.0525 4.2 + 92.0494 C6H6N+ 1 92.0495 -0.52 + 93.0573 C6H7N+ 1 93.0573 -0.53 + 94.0651 C6H8N+ 1 94.0651 0.18 + 95.0491 C6H7O+ 1 95.0491 -0.68 + 96.0444 C5H6NO+ 1 96.0444 0.49 + 104.0496 C7H6N+ 1 104.0495 1.16 + 105.0447 C6H5N2+ 1 105.0447 -0.55 + 121.0761 C7H9N2+ 1 121.076 0.39 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 42.0338 453309.6 82 + 50.0152 352320.4 64 + 51.0229 5456954 999 + 52.0183 495481 90 + 52.0308 939245.4 171 + 53.0386 2233016.5 408 + 54.0338 1973943.1 361 + 55.0417 279843.1 51 + 63.023 207130.9 37 + 65.0386 910648.6 166 + 66.0339 381788 69 + 66.0466 179605.5 32 + 67.0418 239291.9 43 + 67.0542 1204653.8 220 + 68.0495 271056.7 49 + 77.0386 3566423.8 652 + 78.0339 1016066.1 186 + 79.0418 181139.9 33 + 80.0496 1114770.5 204 + 82.0529 577863.9 105 + 92.0494 181697.4 33 + 93.0573 862581.9 157 + 94.0651 1594264.4 291 + 95.0491 1429443.2 261 + 96.0444 370225.8 67 + 104.0496 1451955.6 265 + 105.0447 1402972.8 256 + 121.0761 503435.8 92 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184851.txt b/Eawag/MSBNK-Eawag-EQ01184851.txt new file mode 100644 index 00000000000..e553f137edc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184851.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01184851 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-09e885ecd401e2cbc2da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9982 CHO2- 1 44.9982 0.93 + 45.9936 NO2- 1 45.9935 2.61 + 65.9986 C3NO- 1 65.9985 0.22 + 121.0408 C6H5N2O- 1 121.0407 0.85 + 136.0521 C6H6N3O- 1 136.0516 3.21 + 136.0641 C7H8N2O- 1 136.0642 -0.51 + 148.0517 C7H6N3O- 1 148.0516 0.75 + 166.0621 C7H8N3O2- 1 166.0622 -0.46 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 44.9982 273003.2 12 + 45.9936 481559.9 21 + 65.9986 82263.6 3 + 121.0408 31839 1 + 136.0521 33428.8 1 + 136.0641 115489.9 5 + 148.0517 36406.7 1 + 166.0621 22335252 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184852.txt b/Eawag/MSBNK-Eawag-EQ01184852.txt new file mode 100644 index 00000000000..fcf53c86499 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184852.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01184852 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-4900000000-35837355d57f66c0d8f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -0.61 + 44.9982 CHO2- 1 44.9982 -0.26 + 45.9935 NO2- 1 45.9935 0.12 + 64.0192 C4H2N- 1 64.0193 -1.26 + 65.0146 C3HN2- 1 65.0145 1.63 + 65.9985 C3NO- 1 65.9985 0.11 + 121.0402 C6H5N2O- 1 121.0407 -4.76 + 135.0563 C7H7N2O- 1 135.0564 -0.76 + 136.0512 C6H6N3O- 1 136.0516 -3.07 + 136.0642 C7H8N2O- 1 136.0642 0.16 + 148.0515 C7H6N3O- 1 148.0516 -1 + 166.0621 C7H8N3O2- 1 166.0622 -0.46 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 41.9985 58715.5 6 + 44.9982 611021.4 70 + 45.9935 4066546 468 + 64.0192 26435 3 + 65.0146 114926 13 + 65.9985 184225.7 21 + 121.0402 38695.4 4 + 135.0563 80115.8 9 + 136.0512 102511.4 11 + 136.0642 176108 20 + 148.0515 95833.5 11 + 166.0621 8665976 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184853.txt b/Eawag/MSBNK-Eawag-EQ01184853.txt new file mode 100644 index 00000000000..cb13014a96e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184853.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01184853 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9100000000-f938df263a1076a5f411 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 0.2 + 44.9982 CHO2- 1 44.9982 0.17 + 45.9934 NO2- 1 45.9935 -0.21 + 64.0193 C4H2N- 1 64.0193 0.88 + 65.0144 C3HN2- 1 65.0145 -2.36 + 65.9985 C3NO- 1 65.9985 -0.24 + 67.0302 C3H3N2- 1 67.0302 0.64 + 106.0536 C6H6N2- 1 106.0536 0.01 + 121.0404 C6H5N2O- 1 121.0407 -2.56 + 135.0562 C7H7N2O- 1 135.0564 -1.55 + 136.0516 C6H6N3O- 1 136.0516 -0.38 + 136.0642 C7H8N2O- 1 136.0642 -0.4 + 148.0515 C7H6N3O- 1 148.0516 -0.9 + 166.062 C7H8N3O2- 1 166.0622 -0.92 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 41.9985 38459.3 4 + 44.9982 478590 59 + 45.9934 8058382 999 + 64.0193 31932.5 3 + 65.0144 126604 15 + 65.9985 142640.7 17 + 67.0302 31349.2 3 + 106.0536 52885.7 6 + 121.0404 48043.8 5 + 135.0562 73124.2 9 + 136.0516 46443.9 5 + 136.0642 81529.4 10 + 148.0515 45022.8 5 + 166.062 1452818.9 180 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184854.txt b/Eawag/MSBNK-Eawag-EQ01184854.txt new file mode 100644 index 00000000000..f0c9f35df72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184854.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01184854 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-1b7a35240bb1e83160cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9987 CNO- 1 41.9985 3.29 + 44.9982 CHO2- 1 44.9982 -1.02 + 45.9934 NO2- 1 45.9935 -0.04 + 65.0144 C3HN2- 1 65.0145 -1.77 + 65.9985 C3NO- 1 65.9985 -0.24 + 106.0535 C6H6N2- 1 106.0536 -1.28 + 166.0624 C7H8N3O2- 1 166.0622 1.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 41.9987 25867.9 2 + 44.9982 259743.1 27 + 45.9934 9324593 999 + 65.0144 121381 13 + 65.9985 89044.2 9 + 106.0535 67982 7 + 166.0624 154681.1 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184855.txt b/Eawag/MSBNK-Eawag-EQ01184855.txt new file mode 100644 index 00000000000..2f6ea5d11ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184855.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01184855 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-4ccb0902391f3def8d8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0193 C2H2N- 1 40.0193 1.58 + 44.9983 CHO2- 1 44.9982 1.18 + 45.9934 NO2- 1 45.9935 -0.04 + 65.0145 C3HN2- 1 65.0145 -0.95 + 65.9987 C3NO- 1 65.9985 1.84 + 78.0348 C5H4N- 1 78.0349 -1.55 + 106.0532 C6H6N2- 1 106.0536 -4.37 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 40.0193 24293.4 2 + 44.9983 153334.8 15 + 45.9934 9574494 999 + 65.0145 92788.6 9 + 65.9987 48749.6 5 + 78.0348 31834.3 3 + 106.0532 29279 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184856.txt b/Eawag/MSBNK-Eawag-EQ01184856.txt new file mode 100644 index 00000000000..313c11ab6b0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184856.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01184856 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-3459ea7adcad5fb7842b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9983 CHO2- 1 44.9982 1.95 + 45.9934 NO2- 1 45.9935 -0.29 + 65.0145 C3HN2- 1 65.0145 -0.01 + 65.9985 C3NO- 1 65.9985 0.11 + 78.0347 C5H4N- 1 78.0349 -2.53 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.9983 127488.7 12 + 45.9934 10114893 999 + 65.0145 92132.6 9 + 65.9985 36363 3 + 78.0347 32097.7 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184857.txt b/Eawag/MSBNK-Eawag-EQ01184857.txt new file mode 100644 index 00000000000..cfda6da7df4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184857.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01184857 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-af958ff260e916f8c6b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9981 CHO2- 1 44.9982 -2.46 + 45.9934 NO2- 1 45.9935 -0.38 + 65.0145 C3HN2- 1 65.0145 -0.36 + 65.9986 C3NO- 1 65.9985 1.49 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.9981 49251.4 5 + 45.9934 9277966 999 + 65.0145 68509.1 7 + 65.9986 28203.3 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184858.txt b/Eawag/MSBNK-Eawag-EQ01184858.txt new file mode 100644 index 00000000000..acb8c4c4ed1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184858.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01184858 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-eecaed7c480087bb59f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9983 CHO2- 1 44.9982 1.27 + 45.9934 NO2- 1 45.9935 -0.21 + 65.0144 C3HN2- 1 65.0145 -2.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 44.9983 43492.5 4 + 45.9934 8721505 999 + 65.0144 67381.6 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184859.txt b/Eawag/MSBNK-Eawag-EQ01184859.txt new file mode 100644 index 00000000000..b256ac5309c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184859.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01184859 +RECORD_TITLE: 2,4-diamino-6-nitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11848 +CH$NAME: 2,4-diamino-6-nitrotoluene +CH$NAME: 4-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C=1C=C(N)C=C(N)C1C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19342 +CH$LINK: PUBCHEM CID:96177 +CH$LINK: INCHIKEY DFZSBQYOXAUYCB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 166.0621 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5960598946c04d037444 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.21 + 65.0145 C3HN2- 1 65.0145 0.34 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9934 6305317.5 999 + 65.0145 43708.2 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184901.txt b/Eawag/MSBNK-Eawag-EQ01184901.txt new file mode 100644 index 00000000000..71334fffd5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184901.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01184901 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0290000000-0ebe7387ef22a2afaaf5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0764 C11H9N2+ 1 169.076 2.42 + 180.0682 C12H8N2+ 1 180.0682 0 + 197.071 C12H9N2O+ 1 197.0709 0.06 + 198.0793 C12H10N2O+ 1 198.0788 2.53 + 215.0814 C12H11N2O2+ 1 215.0815 -0.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 169.0764 811987.6 16 + 180.0682 9156077 181 + 197.071 5973493 118 + 198.0793 700031.3 13 + 215.0814 50341060 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184902.txt b/Eawag/MSBNK-Eawag-EQ01184902.txt new file mode 100644 index 00000000000..65f422cfad3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184902.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01184902 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0910000000-f08358e0fac6a6543883 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0601 C7H7N2+ 1 119.0604 -2.69 + 167.0732 C12H9N+ 1 167.073 1.4 + 169.0759 C11H9N2+ 1 169.076 -0.74 + 170.0835 C11H10N2+ 1 170.0838 -1.89 + 180.0682 C12H8N2+ 1 180.0682 -0.25 + 181.0762 C12H9N2+ 1 181.076 1.03 + 197.0709 C12H9N2O+ 1 197.0709 -0.33 + 198.0785 C12H10N2O+ 1 198.0788 -1.55 + 215.0815 C12H11N2O2+ 1 215.0815 -0.13 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 119.0601 139844.7 3 + 167.0732 197645.7 5 + 169.0759 1977196.5 50 + 170.0835 355877.5 9 + 180.0682 39489156 999 + 181.0762 1268899.1 32 + 197.0709 6752596.5 170 + 198.0785 774659.1 19 + 215.0815 8926772 225 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184903.txt b/Eawag/MSBNK-Eawag-EQ01184903.txt new file mode 100644 index 00000000000..42950bfb9b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184903.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01184903 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-8675d516afd9ebce02a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0728 C12H9N+ 1 167.073 -0.97 + 168.0682 C11H8N2+ 1 168.0682 0.06 + 169.0758 C11H9N2+ 1 169.076 -1.46 + 180.0681 C12H8N2+ 1 180.0682 -0.34 + 181.076 C12H9N2+ 1 181.076 -0.07 + 197.071 C12H9N2O+ 1 197.0709 0.06 + 215.0813 C12H11N2O2+ 1 215.0815 -1.05 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 167.0728 353450.2 6 + 168.0682 181262 3 + 169.0758 1787769.1 34 + 180.0681 51413704 999 + 181.076 2917407 56 + 197.071 1772322.2 34 + 215.0813 638271.2 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184904.txt b/Eawag/MSBNK-Eawag-EQ01184904.txt new file mode 100644 index 00000000000..cb038e422ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184904.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01184904 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-b831a7b07412db773759 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.4 + 153.0577 C11H7N+ 1 153.0573 2.58 + 154.0655 C11H8N+ 1 154.0651 2.39 + 167.0731 C12H9N+ 1 167.073 0.67 + 168.0679 C11H8N2+ 1 168.0682 -1.57 + 169.076 C11H9N2+ 1 169.076 -0.38 + 179.0603 C12H7N2+ 1 179.0604 -0.26 + 180.0681 C12H8N2+ 1 180.0682 -0.34 + 181.076 C12H9N2+ 1 181.076 -0.32 + 197.0704 C12H9N2O+ 1 197.0709 -2.81 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 77.0386 126268.2 2 + 153.0577 402462.7 8 + 154.0655 195819.9 4 + 167.0731 363554.8 8 + 168.0679 247673.1 5 + 169.076 1143217.8 25 + 179.0603 2390331 53 + 180.0681 44807612 999 + 181.076 4599631 102 + 197.0704 382039.4 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184905.txt b/Eawag/MSBNK-Eawag-EQ01184905.txt new file mode 100644 index 00000000000..16854d74449 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184905.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01184905 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-772aeabee27b0c7a484b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0308 C4H4+ 1 52.0308 0.48 + 53.0386 C4H5+ 1 53.0386 1.08 + 77.0386 C6H5+ 1 77.0386 0.7 + 95.0491 C6H7O+ 1 95.0491 -0.2 + 105.0447 C6H5N2+ 1 105.0447 -0.12 + 129.057 C9H7N+ 1 129.0573 -2.67 + 140.0493 C10H6N+ 1 140.0495 -1 + 153.0572 C11H7N+ 1 153.0573 -0.71 + 154.0523 C10H6N2+ 1 154.0525 -1.66 + 154.0655 C11H8N+ 1 154.0651 2.68 + 167.0734 C12H9N+ 1 167.073 2.59 + 168.0683 C11H8N2+ 1 168.0682 0.6 + 169.0759 C11H9N2+ 1 169.076 -0.47 + 179.0604 C12H7N2+ 1 179.0604 0.16 + 180.0682 C12H8N2+ 1 180.0682 0 + 181.0761 C12H9N2+ 1 181.076 0.18 + 197.0704 C12H9N2O+ 1 197.0709 -2.73 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 52.0308 83259.7 2 + 53.0386 96492.4 3 + 77.0386 528324.9 18 + 95.0491 145397.2 4 + 105.0447 285377.9 9 + 129.057 292216.2 9 + 140.0493 270866.4 9 + 153.0572 1686266.8 57 + 154.0523 239203.2 8 + 154.0655 522066 17 + 167.0734 474020.7 16 + 168.0683 357919.8 12 + 169.0759 636069.4 21 + 179.0604 11084977 378 + 180.0682 29227142 999 + 181.0761 5565742 190 + 197.0704 167713.3 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184906.txt b/Eawag/MSBNK-Eawag-EQ01184906.txt new file mode 100644 index 00000000000..1deb34c9e2a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184906.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01184906 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-003r-0900000000-1dd204fb3c99c9d27a19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.07 + 52.0307 C4H4+ 1 52.0308 -0.33 + 53.0386 C4H5+ 1 53.0386 0.08 + 65.0384 C5H5+ 1 65.0386 -2.95 + 66.0465 C5H6+ 1 66.0464 0.88 + 76.0307 C6H4+ 1 76.0308 -0.47 + 77.026 C5H3N+ 1 77.026 -0.45 + 77.0385 C6H5+ 1 77.0386 -0.98 + 90.0338 C6H4N+ 1 90.0338 0.05 + 92.0497 C6H6N+ 1 92.0495 2.13 + 95.0488 C6H7O+ 1 95.0491 -3.57 + 103.0416 C7H5N+ 1 103.0417 -0.83 + 105.0446 C6H5N2+ 1 105.0447 -1.21 + 126.0463 C10H6+ 1 126.0464 -0.72 + 127.0412 C9H5N+ 1 127.0417 -3.26 + 129.0571 C9H7N+ 1 129.0573 -1.84 + 140.0491 C10H6N+ 1 140.0495 -2.74 + 152.0497 C11H6N+ 1 152.0495 1.27 + 153.0574 C11H7N+ 1 153.0573 0.48 + 154.052 C10H6N2+ 1 154.0525 -3.54 + 154.0654 C11H8N+ 1 154.0651 1.5 + 166.0651 C12H8N+ 1 166.0651 -0.25 + 167.0732 C12H9N+ 1 167.073 1.22 + 168.0674 C11H8N2+ 1 168.0682 -4.66 + 169.076 C11H9N2+ 1 169.076 -0.38 + 170.0597 C11H8NO+ 1 170.06 -2.13 + 179.0604 C12H7N2+ 1 179.0604 0.25 + 180.0684 C12H8N2+ 1 180.0682 1.02 + 181.0761 C12H9N2+ 1 181.076 0.44 + 197.0704 C12H9N2O+ 1 197.0709 -2.5 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 51.0229 168799.1 9 + 52.0307 389219.2 22 + 53.0386 255510.3 14 + 65.0384 189575.9 10 + 66.0465 175791.4 10 + 76.0307 260156.1 14 + 77.026 167252.8 9 + 77.0385 952143.6 54 + 90.0338 246411.8 14 + 92.0497 183123 10 + 95.0488 424636.3 24 + 103.0416 264504.9 15 + 105.0446 319130.2 18 + 126.0463 272128.8 15 + 127.0412 150129.8 8 + 129.0571 572523.8 32 + 140.0491 395645.2 22 + 152.0497 292737.9 16 + 153.0574 2803865.5 160 + 154.052 374363.1 21 + 154.0654 990868.7 56 + 166.0651 280119.8 15 + 167.0732 612446.1 34 + 168.0674 246407.1 14 + 169.076 537618 30 + 170.0597 159712.8 9 + 179.0604 17499660 999 + 180.0684 12244947 699 + 181.0761 5763991 329 + 197.0704 147975.4 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184907.txt b/Eawag/MSBNK-Eawag-EQ01184907.txt new file mode 100644 index 00000000000..367ad12dff9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184907.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ01184907 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-4900000000-292f1ef00acd1c87d4c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.49 + 51.023 C4H3+ 1 51.0229 0.6 + 52.0308 C4H4+ 1 52.0308 0.04 + 53.0386 C4H5+ 1 53.0386 0.29 + 63.0231 C5H3+ 1 63.0229 2.32 + 65.0387 C5H5+ 1 65.0386 2.21 + 66.0464 C5H6+ 1 66.0464 -0.51 + 76.0308 C6H4+ 1 76.0308 0.83 + 77.0262 C5H3N+ 1 77.026 2.12 + 77.0386 C6H5+ 1 77.0386 0.7 + 78.034 C5H4N+ 1 78.0338 2.03 + 78.0465 C6H6+ 1 78.0464 0.92 + 90.0336 C6H4N+ 1 90.0338 -2.49 + 95.0491 C6H7O+ 1 95.0491 -0.6 + 102.0465 C8H6+ 1 102.0464 0.69 + 103.0418 C7H5N+ 1 103.0417 1.02 + 105.0445 C6H5N2+ 1 105.0447 -1.93 + 125.039 C10H5+ 1 125.0386 3.54 + 126.0464 C10H6+ 1 126.0464 -0.11 + 127.0419 C9H5N+ 1 127.0417 1.66 + 128.0494 C9H6N+ 1 128.0495 -0.91 + 129.0451 C8H5N2+ 1 129.0447 2.8 + 129.0576 C9H7N+ 1 129.0573 2.3 + 139.0545 C11H7+ 1 139.0542 1.82 + 140.0497 C10H6N+ 1 140.0495 1.62 + 152.0495 C11H6N+ 1 152.0495 -0.14 + 153.0442 C10H5N2+ 1 153.0447 -3.29 + 153.0576 C11H7N+ 1 153.0573 1.78 + 154.0521 C10H6N2+ 1 154.0525 -2.74 + 154.0655 C11H8N+ 1 154.0651 2.68 + 155.0608 C10H7N2+ 1 155.0604 2.61 + 166.0652 C12H8N+ 1 166.0651 0.66 + 167.073 C12H9N+ 1 167.073 0.4 + 169.0763 C11H9N2+ 1 169.076 1.42 + 170.0602 C11H8NO+ 1 170.06 0.74 + 179.0604 C12H7N2+ 1 179.0604 0.08 + 181.0762 C12H9N2+ 1 181.076 0.77 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 50.0151 1037871.4 108 + 51.023 1308547.1 136 + 52.0308 1182481.8 123 + 53.0386 964568.9 100 + 63.0231 121171.8 12 + 65.0387 419875 43 + 66.0464 508387 53 + 76.0308 1466157.8 153 + 77.0262 285663.9 29 + 77.0386 2534569.5 264 + 78.034 215808 22 + 78.0465 115021.4 12 + 90.0336 455210.8 47 + 95.0491 828202.8 86 + 102.0465 352122.9 36 + 103.0418 848919.5 88 + 105.0445 874973.3 91 + 125.039 361142.4 37 + 126.0464 1225259 128 + 127.0419 635234.9 66 + 128.0494 545256.4 56 + 129.0451 270557.8 28 + 129.0576 464469.4 48 + 139.0545 269857.3 28 + 140.0497 491663.9 51 + 152.0495 1686093.4 176 + 153.0442 342241.1 35 + 153.0576 1669235.6 174 + 154.0521 234269.7 24 + 154.0655 1043064.1 109 + 155.0608 227347 23 + 166.0652 390675.1 40 + 167.073 1013155.8 105 + 169.0763 210139.6 21 + 170.0602 967258.4 101 + 179.0604 9556507 999 + 181.0762 2019990.5 211 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184908.txt b/Eawag/MSBNK-Eawag-EQ01184908.txt new file mode 100644 index 00000000000..2f485b6a289 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184908.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ01184908 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-9700000000-fc33d66e020da63983d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.5 + 51.0229 C4H3+ 1 51.0229 0.15 + 52.0308 C4H4+ 1 52.0308 0.04 + 53.0385 C4H5+ 1 53.0386 -0.79 + 63.0232 C5H3+ 1 63.0229 4.56 + 65.0386 C5H5+ 1 65.0386 0.45 + 66.0466 C5H6+ 1 66.0464 3.19 + 75.0229 C6H3+ 1 75.0229 0.07 + 76.0184 C5H2N+ 1 76.0182 3.28 + 76.0308 C6H4+ 1 76.0308 0.33 + 77.0385 C6H5+ 1 77.0386 -0.39 + 78.0339 C5H4N+ 1 78.0338 1.25 + 90.034 C6H4N+ 1 90.0338 1.41 + 94.0415 C6H6O+ 1 94.0413 1.62 + 95.0493 C6H7O+ 1 95.0491 1.16 + 102.034 C7H4N+ 1 102.0338 1.39 + 102.0464 C8H6+ 1 102.0464 -0.43 + 103.0416 C7H5N+ 1 103.0417 -0.91 + 105.0447 C6H5N2+ 1 105.0447 -0.34 + 113.0382 C9H5+ 1 113.0386 -3.15 + 115.0544 C9H7+ 1 115.0542 1.52 + 125.0386 C10H5+ 1 125.0386 0.3 + 126.0461 C10H6+ 1 126.0464 -2.72 + 127.0418 C9H5N+ 1 127.0417 1.54 + 127.0544 C10H7+ 1 127.0542 1.04 + 128.0501 C9H6N+ 1 128.0495 4.93 + 129.0451 C8H5N2+ 1 129.0447 2.68 + 139.0545 C11H7+ 1 139.0542 2.15 + 140.05 C10H6N+ 1 140.0495 3.47 + 152.0494 C11H6N+ 1 152.0495 -0.34 + 153.058 C11H7N+ 1 153.0573 4.27 + 154.0654 C11H8N+ 1 154.0651 1.99 + 166.0652 C12H8N+ 1 166.0651 0.57 + 167.0731 C12H9N+ 1 167.073 1.04 + 170.0607 C11H8NO+ 1 170.06 4.15 + 179.0605 C12H7N2+ 1 179.0604 0.59 + 181.0765 C12H9N2+ 1 181.076 2.37 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 50.0151 2375169 909 + 51.0229 2608550 999 + 52.0308 989265.7 378 + 53.0385 960824.1 367 + 63.0232 209267.8 80 + 65.0386 415909.8 159 + 66.0466 327759 125 + 75.0229 625809.6 239 + 76.0184 150129.7 57 + 76.0308 1722256.1 659 + 77.0385 2271668 869 + 78.0339 198515.2 76 + 90.034 223229.2 85 + 94.0415 182701.2 69 + 95.0493 769799.6 294 + 102.034 325985.1 124 + 102.0464 382917.9 146 + 103.0416 642008.8 245 + 105.0447 812240.4 311 + 113.0382 103608.6 39 + 115.0544 348157.4 133 + 125.0386 930064.6 356 + 126.0461 835987.1 320 + 127.0418 522756.6 200 + 127.0544 199632 76 + 128.0501 442251.8 169 + 129.0451 314436.9 120 + 139.0545 535599.5 205 + 140.05 420846.4 161 + 152.0494 1123075.2 430 + 153.058 306746.2 117 + 154.0654 197294.4 75 + 166.0652 597873.4 228 + 167.0731 515136 197 + 170.0607 478865.8 183 + 179.0605 1409924.4 539 + 181.0765 336361.4 128 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184909.txt b/Eawag/MSBNK-Eawag-EQ01184909.txt new file mode 100644 index 00000000000..5213c7368a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184909.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01184909 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.584 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-9300000000-11c2955a82e423f8209d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.26 + 51.0229 C4H3+ 1 51.0229 0.3 + 52.0308 C4H4+ 1 52.0308 0.85 + 53.0386 C4H5+ 1 53.0386 0.29 + 63.0231 C5H3+ 1 63.0229 2.14 + 65.0387 C5H5+ 1 65.0386 1.86 + 66.0465 C5H6+ 1 66.0464 0.99 + 75.0229 C6H3+ 1 75.0229 -0.34 + 76.0184 C5H2N+ 1 76.0182 3.58 + 76.0308 C6H4+ 1 76.0308 0.53 + 77.0386 C6H5+ 1 77.0386 -0.29 + 78.0463 C6H6+ 1 78.0464 -1.43 + 89.0386 C7H5+ 1 89.0386 -0.07 + 94.0415 C6H6O+ 1 94.0413 2.43 + 95.0493 C6H7O+ 1 95.0491 2.05 + 102.0341 C7H4N+ 1 102.0338 2.29 + 102.0467 C8H6+ 1 102.0464 3.23 + 103.0418 C7H5N+ 1 103.0417 1.46 + 105.0449 C6H5N2+ 1 105.0447 1.63 + 113.0386 C9H5+ 1 113.0386 0.49 + 115.0543 C9H7+ 1 115.0542 0.92 + 125.0384 C10H5+ 1 125.0386 -1.46 + 126.0463 C10H6+ 1 126.0464 -0.78 + 127.0415 C9H5N+ 1 127.0417 -1.22 + 128.0497 C9H6N+ 1 128.0495 2.07 + 129.0451 C8H5N2+ 1 129.0447 2.56 + 139.0542 C11H7+ 1 139.0542 -0.15 + 140.0499 C10H6N+ 1 140.0495 3.04 + 151.0418 C11H5N+ 1 151.0417 0.74 + 152.0494 C11H6N+ 1 152.0495 -0.44 + 153.0443 C10H5N2+ 1 153.0447 -2.69 + 166.0655 C12H8N+ 1 166.0651 2.41 + 167.0733 C12H9N+ 1 167.073 2.04 + 179.0605 C12H7N2+ 1 179.0604 0.67 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 50.0151 3642625.5 956 + 51.0229 3805433 999 + 52.0308 609437.9 159 + 53.0386 779102.9 204 + 63.0231 398560.8 104 + 65.0387 318516.8 83 + 66.0465 229084.1 60 + 75.0229 1550597.4 407 + 76.0184 472813.4 124 + 76.0308 1426097.8 374 + 77.0386 1364026.4 358 + 78.0463 158556.2 41 + 89.0386 307275.6 80 + 94.0415 112132 29 + 95.0493 556592.9 146 + 102.0341 275811.9 72 + 102.0467 194434.8 51 + 103.0418 238207.1 62 + 105.0449 394125.1 103 + 113.0386 244219.8 64 + 115.0543 328223.7 86 + 125.0384 572388.6 150 + 126.0463 465399 122 + 127.0415 165347.1 43 + 128.0497 158943.1 41 + 129.0451 203965.7 53 + 139.0542 846981.7 222 + 140.0499 477140.3 125 + 151.0418 203845.9 53 + 152.0494 211612 55 + 153.0443 168939.8 44 + 166.0655 468772.7 123 + 167.0733 192076.1 50 + 179.0605 202751.1 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184951.txt b/Eawag/MSBNK-Eawag-EQ01184951.txt new file mode 100644 index 00000000000..7d1350f44f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184951.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01184951 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.573 min +MS$FOCUSED_ION: BASE_PEAK 122.9696 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0090000000-f474b50bcacc8933d101 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0618 C11H7N2- 1 167.0615 1.72 + 177.0462 C12H5N2- 1 177.0458 2.35 + 182.0606 C12H8NO- 1 182.0611 -2.97 + 183.069 C12H9NO- 1 183.069 0.4 + 195.0563 C12H7N2O- 1 195.0564 -0.3 + 213.067 C12H9N2O2- 1 213.067 0.39 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 167.0618 10737.9 3 + 177.0462 10166.6 3 + 182.0606 4749.8 1 + 183.069 21739.2 7 + 195.0563 31312.7 10 + 213.067 2872240.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184952.txt b/Eawag/MSBNK-Eawag-EQ01184952.txt new file mode 100644 index 00000000000..a65df7af0ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184952.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01184952 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.573 min +MS$FOCUSED_ION: BASE_PEAK 122.9696 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0490000000-5453afb112071dab724d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0346 C6H5O- 1 93.0346 -0.37 + 108.0212 C6H4O2- 1 108.0217 -4.81 + 122.0252 C6H4NO2- 1 122.0248 3.45 + 133.0407 C7H5N2O- 1 133.0407 -0.21 + 166.0665 C12H8N- 1 166.0662 1.96 + 167.0615 C11H7N2- 1 167.0615 -0.02 + 177.0459 C12H5N2- 1 177.0458 0.71 + 182.0612 C12H8NO- 1 182.0611 0.3 + 183.0692 C12H9NO- 1 183.069 1.06 + 195.0564 C12H7N2O- 1 195.0564 0.25 + 213.067 C12H9N2O2- 1 213.067 0.46 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 93.0346 19542 13 + 108.0212 6517.4 4 + 122.0252 9285.7 6 + 133.0407 16175.6 11 + 166.0665 17053.8 12 + 167.0615 96235.2 67 + 177.0459 81983.1 57 + 182.0612 115122.8 81 + 183.0692 158121.6 111 + 195.0564 142392.5 100 + 213.067 1413840.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184953.txt b/Eawag/MSBNK-Eawag-EQ01184953.txt new file mode 100644 index 00000000000..1e430ce2b1c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184953.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01184953 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.573 min +MS$FOCUSED_ION: BASE_PEAK 122.9696 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01q9-0920000000-0c818f75af4a6143fb02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0344 C6H5O- 1 93.0346 -2.34 + 108.0216 C6H4O2- 1 108.0217 -0.36 + 117.0457 C7H5N2- 1 117.0458 -1.44 + 122.0246 C6H4NO2- 1 122.0248 -1.36 + 133.0408 C7H5N2O- 1 133.0407 0.71 + 141.0461 C9H5N2- 1 141.0458 1.71 + 154.0664 C11H8N- 1 154.0662 1.45 + 157.0772 C10H9N2- 1 157.0771 0.34 + 166.0665 C12H8N- 1 166.0662 1.87 + 167.0615 C11H7N2- 1 167.0615 0.35 + 177.0462 C12H5N2- 1 177.0458 2 + 182.0611 C12H8NO- 1 182.0611 -0.03 + 183.0694 C12H9NO- 1 183.069 2.23 + 194.0488 C12H6N2O- 1 194.0486 1.41 + 195.0565 C12H7N2O- 1 195.0564 0.64 + 213.0671 C12H9N2O2- 1 213.067 0.75 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 93.0344 30387.2 99 + 108.0216 20549.8 67 + 117.0457 13071.2 42 + 122.0246 31749.6 104 + 133.0408 22236.6 73 + 141.0461 20775.3 68 + 154.0664 10421.5 34 + 157.0772 13119.9 43 + 166.0665 70180.8 230 + 167.0615 111219.8 365 + 177.0462 101473.9 333 + 182.0611 298602 980 + 183.0694 136215.6 447 + 194.0488 14069 46 + 195.0565 123407.5 405 + 213.0671 304179.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184954.txt b/Eawag/MSBNK-Eawag-EQ01184954.txt new file mode 100644 index 00000000000..932e0c856ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184954.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01184954 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.573 min +MS$FOCUSED_ION: BASE_PEAK 122.9696 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-0900000000-d65164926a7bcc26f72d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0351 C6H4N- 1 90.0349 1.96 + 93.0347 C6H5O- 1 93.0346 1.1 + 117.0459 C7H5N2- 1 117.0458 0.84 + 122.0249 C6H4NO2- 1 122.0248 0.83 + 133.0406 C7H5N2O- 1 133.0407 -1.24 + 141.046 C9H5N2- 1 141.0458 1.28 + 154.0666 C11H8N- 1 154.0662 2.15 + 166.0662 C12H8N- 1 166.0662 0.12 + 167.0611 C11H7N2- 1 167.0615 -2.39 + 177.0461 C12H5N2- 1 177.0458 1.49 + 182.0612 C12H8NO- 1 182.0611 0.55 + 183.0693 C12H9NO- 1 183.069 1.65 + 195.0562 C12H7N2O- 1 195.0564 -1.01 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 90.0351 9897.8 35 + 93.0347 23706.4 84 + 117.0459 15732 56 + 122.0249 38011.4 136 + 133.0406 19785.7 70 + 141.046 15822 56 + 154.0666 26131.8 93 + 166.0662 125437.9 449 + 167.0611 56781.4 203 + 177.0461 29446.1 105 + 182.0612 278639.8 999 + 183.0693 42406.3 152 + 195.0562 30300.8 108 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184955.txt b/Eawag/MSBNK-Eawag-EQ01184955.txt new file mode 100644 index 00000000000..3b45991e957 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184955.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01184955 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.573 min +MS$FOCUSED_ION: BASE_PEAK 122.9696 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-0900000000-b9098569092a23b7375d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0351 C6H4N- 1 90.0349 1.87 + 93.0344 C6H5O- 1 93.0346 -1.77 + 117.046 C7H5N2- 1 117.0458 1.1 + 122.0246 C6H4NO2- 1 122.0248 -1.55 + 141.0463 C9H5N2- 1 141.0458 3.33 + 154.0661 C11H8N- 1 154.0662 -0.92 + 166.0661 C12H8N- 1 166.0662 -0.52 + 167.0615 C11H7N2- 1 167.0615 0.07 + 177.0459 C12H5N2- 1 177.0458 0.37 + 181.0537 C12H7NO- 1 181.0533 2.39 + 182.0611 C12H8NO- 1 182.0611 -0.45 + 195.057 C12H7N2O- 1 195.0564 3.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 90.0351 12362.7 83 + 93.0344 12207.1 82 + 117.046 10801.6 73 + 122.0246 34008.8 229 + 141.0463 11945 80 + 154.0661 57720.3 390 + 166.0661 147768.4 999 + 167.0615 21821.8 147 + 177.0459 9624.6 65 + 181.0537 23192.5 156 + 182.0611 142658.5 964 + 195.057 12766 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ01184956.txt b/Eawag/MSBNK-Eawag-EQ01184956.txt new file mode 100644 index 00000000000..1a1bc51852f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01184956.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01184956 +RECORD_TITLE: 2-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11849 +CH$NAME: 2-nitrodiphenylamine +CH$NAME: 2-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H +CH$LINK: PUBCHEM CID:8407 +CH$LINK: INCHIKEY RUKISNQKOIKZGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.573 min +MS$FOCUSED_ION: BASE_PEAK 122.9696 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-0900000000-652996dd05eb7be23ec6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0351 C6H4N- 1 90.0349 1.45 + 93.0345 C6H5O- 1 93.0346 -1.03 + 122.025 C6H4NO2- 1 122.0248 2.33 + 153.0586 C11H7N- 1 153.0584 1.14 + 154.0662 C11H8N- 1 154.0662 -0.03 + 166.0662 C12H8N- 1 166.0662 -0.15 + 181.0532 C12H7NO- 1 181.0533 -0.89 + 182.0611 C12H8NO- 1 182.0611 -0.12 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 90.0351 7744.4 50 + 93.0345 9750.9 63 + 122.025 15111.5 97 + 153.0586 21665.2 140 + 154.0662 41838.6 271 + 166.0662 154227.3 999 + 181.0532 28997 187 + 182.0611 66410.7 430 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185001.txt b/Eawag/MSBNK-Eawag-EQ01185001.txt new file mode 100644 index 00000000000..684ae8d485d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185001.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01185001 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-06f194712b830f482181 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0763 C7H9N2+ 1 121.076 2.28 + 122.0838 C7H10N2+ 1 122.0838 -0.41 + 168.0766 C7H10N3O2+ 1 168.0768 -0.81 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.0763 3007326.2 10 + 122.0838 9068645 32 + 168.0766 279829600 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185002.txt b/Eawag/MSBNK-Eawag-EQ01185002.txt new file mode 100644 index 00000000000..d21ab389eca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185002.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01185002 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-0900000000-144d6f413d0248d34894 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0759 C7H9N2+ 1 121.076 -0.62 + 122.0838 C7H10N2+ 1 122.0838 -0.66 + 168.0766 C7H10N3O2+ 1 168.0768 -0.81 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.0759 37361332 213 + 122.0838 60659204 346 + 168.0766 174863760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185003.txt b/Eawag/MSBNK-Eawag-EQ01185003.txt new file mode 100644 index 00000000000..a5be5f8e0e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185003.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01185003 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-a71e64dfff78ddc1b2e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0651 C6H8N+ 1 94.0651 -0.64 + 104.0496 C7H6N+ 1 104.0495 1.52 + 105.0573 C7H7N+ 1 105.0573 0.22 + 110.0835 C6H10N2+ 1 110.0838 -3.02 + 121.076 C7H9N2+ 1 121.076 -0.43 + 122.0838 C7H10N2+ 1 122.0838 -0.66 + 151.0736 C7H9N3O+ 1 151.074 -2.99 + 168.0766 C7H10N3O2+ 1 168.0768 -0.72 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 94.0651 2498323.2 26 + 104.0496 1527475.4 16 + 105.0573 594537.8 6 + 110.0835 1783645.4 19 + 121.076 93012768 999 + 122.0838 81691096 877 + 151.0736 1188871.8 12 + 168.0766 45101208 484 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185004.txt b/Eawag/MSBNK-Eawag-EQ01185004.txt new file mode 100644 index 00000000000..42cdae7cb5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185004.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01185004 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-dc41ecbf6e0d122b9095 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.77 + 77.0386 C6H5+ 1 77.0386 0.7 + 81.0571 C5H7N+ 1 81.0573 -2.79 + 93.0572 C6H7N+ 1 93.0573 -0.62 + 94.0651 C6H8N+ 1 94.0651 0.26 + 104.0494 C7H6N+ 1 104.0495 -0.97 + 105.0572 C7H7N+ 1 105.0573 -1.23 + 106.0523 C6H6N2+ 1 106.0525 -2.08 + 106.0652 C7H8N+ 1 106.0651 0.41 + 110.0838 C6H10N2+ 1 110.0838 -0.31 + 121.076 C7H9N2+ 1 121.076 -0.37 + 122.0838 C7H10N2+ 1 122.0838 -0.54 + 151.0737 C7H9N3O+ 1 151.074 -2.18 + 168.0765 C7H10N3O2+ 1 168.0768 -1.71 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 67.0542 752776.2 6 + 77.0386 998504.7 8 + 81.0571 1570818.6 13 + 93.0572 971751.9 8 + 94.0651 14850290 125 + 104.0494 8338222 70 + 105.0572 5588630 47 + 106.0523 750322.4 6 + 106.0652 1277822.1 10 + 110.0838 1569185.9 13 + 121.076 118574328 999 + 122.0838 78179960 658 + 151.0737 1382607.6 11 + 168.0765 10062670 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185005.txt b/Eawag/MSBNK-Eawag-EQ01185005.txt new file mode 100644 index 00000000000..48ac7f42e75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185005.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01185005 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-2900000000-08bb1047300740603dc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.86 + 67.0541 C5H7+ 1 67.0542 -1.34 + 77.0385 C6H5+ 1 77.0386 -0.49 + 80.0493 C5H6N+ 1 80.0495 -2.22 + 81.0573 C5H7N+ 1 81.0573 -0.34 + 93.0572 C6H7N+ 1 93.0573 -0.62 + 94.0651 C6H8N+ 1 94.0651 0.26 + 95.0489 C6H7O+ 1 95.0491 -2.21 + 104.0495 C7H6N+ 1 104.0495 -0.24 + 105.0448 C6H5N2+ 1 105.0447 0.97 + 105.0573 C7H7N+ 1 105.0573 -0.29 + 106.0525 C6H6N2+ 1 106.0525 -0.57 + 106.0654 C7H8N+ 1 106.0651 2.43 + 110.0837 C6H10N2+ 1 110.0838 -0.94 + 121.076 C7H9N2+ 1 121.076 -0.05 + 122.0838 C7H10N2+ 1 122.0838 -0.16 + 168.0765 C7H10N3O2+ 1 168.0768 -1.53 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0385 1648217.6 23 + 67.0541 2442882.2 34 + 77.0385 4771012.5 67 + 80.0493 2301721.5 32 + 81.0573 3093305.5 43 + 93.0572 1730683.1 24 + 94.0651 23316700 331 + 95.0489 1166459.9 16 + 104.0495 16568547 235 + 105.0448 2246839 31 + 105.0573 9631543 136 + 106.0525 1437922.2 20 + 106.0654 2772552.8 39 + 110.0837 1506596.8 21 + 121.076 70267096 999 + 122.0838 37100088 527 + 168.0765 1140316.8 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185006.txt b/Eawag/MSBNK-Eawag-EQ01185006.txt new file mode 100644 index 00000000000..d9b2567545c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185006.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ01185006 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-5900000000-bb82e7677433f58f28d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.17 + 53.0386 C4H5+ 1 53.0386 -0.21 + 54.0339 C3H4N+ 1 54.0338 1.23 + 67.0542 C5H7+ 1 67.0542 0.14 + 68.0496 C4H6N+ 1 68.0495 1.82 + 77.0386 C6H5+ 1 77.0386 -0.19 + 78.0341 C5H4N+ 1 78.0338 3.11 + 78.0465 C6H6+ 1 78.0464 1.9 + 80.0496 C5H6N+ 1 80.0495 1.78 + 81.0572 C5H7N+ 1 81.0573 -1.85 + 93.0574 C6H7N+ 1 93.0573 0.86 + 94.0651 C6H8N+ 1 94.0651 -0.55 + 95.049 C6H7O+ 1 95.0491 -1.25 + 95.0606 C5H7N2+ 1 95.0604 1.85 + 96.0445 C5H6NO+ 1 96.0444 1.37 + 104.0494 C7H6N+ 1 104.0495 -0.31 + 105.0449 C6H5N2+ 1 105.0447 1.63 + 105.0574 C7H7N+ 1 105.0573 1.23 + 106.0524 C6H6N2+ 1 106.0525 -1 + 106.0649 C7H8N+ 1 106.0651 -2.18 + 121.076 C7H9N2+ 1 121.076 -0.31 + 122.0838 C7H10N2+ 1 122.0838 -0.48 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 51.023 595098.8 10 + 53.0386 3417325.8 61 + 54.0339 978162.7 17 + 67.0542 5467599.5 97 + 68.0496 663025.3 11 + 77.0386 15136808 271 + 78.0341 948465.9 16 + 78.0465 1899866.8 34 + 80.0496 2434273.2 43 + 81.0572 4065102 72 + 93.0574 3787342 67 + 94.0651 34996952 627 + 95.049 4807764 86 + 95.0606 807102 14 + 96.0445 1012117.2 18 + 104.0494 25327026 453 + 105.0449 5224730 93 + 105.0574 14999562 268 + 106.0524 2791328.5 50 + 106.0649 4773842 85 + 121.076 55745588 999 + 122.0838 20639380 369 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185007.txt b/Eawag/MSBNK-Eawag-EQ01185007.txt new file mode 100644 index 00000000000..9ec955c9f69 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185007.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01185007 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zou-9500000000-2f8916dd20690f4e5866 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -1.13 + 51.0229 C4H3+ 1 51.0229 -0.67 + 53.0385 C4H5+ 1 53.0386 -0.71 + 54.0339 C3H4N+ 1 54.0338 1.72 + 65.0386 C5H5+ 1 65.0386 0.1 + 67.0542 C5H7+ 1 67.0542 -0.54 + 68.0493 C4H6N+ 1 68.0495 -1.99 + 77.0386 C6H5+ 1 77.0386 -0.19 + 78.0338 C5H4N+ 1 78.0338 0.27 + 78.0463 C6H6+ 1 78.0464 -1.43 + 79.0417 C5H5N+ 1 79.0417 1.18 + 80.0495 C5H6N+ 1 80.0495 0.07 + 81.0574 C5H7N+ 1 81.0573 1.26 + 93.0572 C6H7N+ 1 93.0573 -0.62 + 94.0651 C6H8N+ 1 94.0651 -0.23 + 95.0491 C6H7O+ 1 95.0491 -0.36 + 95.0606 C5H7N2+ 1 95.0604 2.42 + 96.0448 C5H6NO+ 1 96.0444 4.62 + 104.0494 C7H6N+ 1 104.0495 -0.53 + 105.0448 C6H5N2+ 1 105.0447 0.97 + 105.0574 C7H7N+ 1 105.0573 0.94 + 106.0529 C6H6N2+ 1 106.0525 3.68 + 106.0652 C7H8N+ 1 106.0651 0.84 + 121.076 C7H9N2+ 1 121.076 -0.31 + 122.0843 C7H10N2+ 1 122.0838 3.52 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 42.0338 1541683 59 + 51.0229 5125463 199 + 53.0385 6268349 243 + 54.0339 2456473 95 + 65.0386 2421921.5 94 + 67.0542 7931310.5 308 + 68.0493 990328.2 38 + 77.0386 25715874 999 + 78.0338 3454805.2 134 + 78.0463 4138507.5 160 + 79.0417 1820387.1 70 + 80.0495 4826908.5 187 + 81.0574 1911822.8 74 + 93.0572 4035948.2 156 + 94.0651 21818310 847 + 95.0491 7550431 293 + 95.0606 715693.9 27 + 96.0448 1192953.8 46 + 104.0494 20995602 815 + 105.0448 8916917 346 + 105.0574 7629591.5 296 + 106.0529 2677568 104 + 106.0652 4960525.5 192 + 121.076 20575550 799 + 122.0843 2644886.5 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185008.txt b/Eawag/MSBNK-Eawag-EQ01185008.txt new file mode 100644 index 00000000000..876776d6f5b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185008.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ01185008 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-9200000000-9e30bb41ab21bf8b01aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.77 + 51.023 C4H3+ 1 51.0229 0.9 + 52.0307 C4H4+ 1 52.0308 -0.33 + 53.0385 C4H5+ 1 53.0386 -0.57 + 54.0338 C3H4N+ 1 54.0338 -0.12 + 65.0386 C5H5+ 1 65.0386 -0.37 + 66.0464 C5H6+ 1 66.0464 -0.4 + 67.0542 C5H7+ 1 67.0542 0.03 + 68.0493 C4H6N+ 1 68.0495 -2.1 + 77.0386 C6H5+ 1 77.0386 -0.09 + 78.0339 C5H4N+ 1 78.0338 0.86 + 78.0463 C6H6+ 1 78.0464 -1.04 + 79.0417 C5H5N+ 1 79.0417 0.99 + 80.0495 C5H6N+ 1 80.0495 0.16 + 81.0573 C5H7N+ 1 81.0573 0.03 + 93.0572 C6H7N+ 1 93.0573 -1.11 + 94.0651 C6H8N+ 1 94.0651 0.01 + 95.0492 C6H7O+ 1 95.0491 0.28 + 96.0447 C5H6NO+ 1 96.0444 3.04 + 104.0495 C7H6N+ 1 104.0495 -0.16 + 105.0448 C6H5N2+ 1 105.0447 0.9 + 105.0575 C7H7N+ 1 105.0573 2.11 + 106.0524 C6H6N2+ 1 106.0525 -1.5 + 121.0761 C7H9N2+ 1 121.076 0.77 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 42.0338 1753298 82 + 51.023 13384677 626 + 52.0307 2729648.2 127 + 53.0385 5899440 275 + 54.0338 2608715.8 122 + 65.0386 3096768.2 144 + 66.0464 712381.4 33 + 67.0542 4936698 230 + 68.0493 651431.8 30 + 77.0386 21357346 999 + 78.0339 3912136.5 182 + 78.0463 4212148 197 + 79.0417 2071854.9 96 + 80.0495 5827100.5 272 + 81.0573 922790.5 43 + 93.0572 3593482.5 168 + 94.0651 9526138 445 + 95.0492 6345308 296 + 96.0447 1390349.8 65 + 104.0495 13812421 646 + 105.0448 6642035.5 310 + 105.0575 1420213.5 66 + 106.0524 1349927.1 63 + 121.0761 5114527.5 239 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185009.txt b/Eawag/MSBNK-Eawag-EQ01185009.txt new file mode 100644 index 00000000000..38314ca5744 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185009.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01185009 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-192 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.112 min +MS$FOCUSED_ION: BASE_PEAK 168.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9100000000-0229341c1f1959a99963 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.95 + 51.0229 C4H3+ 1 51.0229 -0.37 + 52.0308 C4H4+ 1 52.0308 0.26 + 53.0386 C4H5+ 1 53.0386 -0.35 + 54.0338 C3H4N+ 1 54.0338 -0.61 + 65.0388 C5H5+ 1 65.0386 2.68 + 66.0465 C5H6+ 1 66.0464 1.11 + 67.0542 C5H7+ 1 67.0542 -0.09 + 77.0385 C6H5+ 1 77.0386 -0.59 + 78.0339 C5H4N+ 1 78.0338 0.66 + 78.0461 C6H6+ 1 78.0464 -3.87 + 79.0418 C5H5N+ 1 79.0417 1.37 + 80.0495 C5H6N+ 1 80.0495 0.16 + 93.0574 C6H7N+ 1 93.0573 1.35 + 94.0651 C6H8N+ 1 94.0651 -0.39 + 95.0489 C6H7O+ 1 95.0491 -2.13 + 96.0445 C5H6NO+ 1 96.0444 1.13 + 104.0495 C7H6N+ 1 104.0495 0.64 + 105.0446 C6H5N2+ 1 105.0447 -1.06 + 106.0651 C7H8N+ 1 106.0651 -0.38 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 42.0338 1966237.5 87 + 51.0229 22544784 999 + 52.0308 3135785.2 138 + 53.0386 6536266 289 + 54.0338 4387335.5 194 + 65.0388 2486290.2 110 + 66.0465 1492123.4 66 + 67.0542 2038271.8 90 + 77.0385 12617879 559 + 78.0339 3254268.5 144 + 78.0461 2581467.5 114 + 79.0418 1066291.5 47 + 80.0495 4593862.5 203 + 93.0574 2399773.2 106 + 94.0651 3866595.8 171 + 95.0489 4883792 216 + 96.0445 1064571 47 + 104.0495 6020179.5 266 + 105.0446 6361728 281 + 106.0651 928153.4 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185051.txt b/Eawag/MSBNK-Eawag-EQ01185051.txt new file mode 100644 index 00000000000..3413f18f70b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185051.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185051 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-aab022cd69d86f7d0195 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0621 C7H8N3O2- 1 166.0622 -0.65 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 166.0621 11080523 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185052.txt b/Eawag/MSBNK-Eawag-EQ01185052.txt new file mode 100644 index 00000000000..2c71c3dbd10 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185052.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01185052 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1900000000-7380459daa03324d3f25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.37 + 166.0622 C7H8N3O2- 1 166.0622 -0.28 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9935 1323470.4 192 + 166.0622 6862789 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185053.txt b/Eawag/MSBNK-Eawag-EQ01185053.txt new file mode 100644 index 00000000000..015aa08e805 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185053.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01185053 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-9500000000-b8f5a6e8d6e453ebab8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.04 + 166.0621 C7H8N3O2- 1 166.0622 -0.65 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9934 3347233.5 999 + 166.0621 2099499 626 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185054.txt b/Eawag/MSBNK-Eawag-EQ01185054.txt new file mode 100644 index 00000000000..47dc3673925 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185054.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01185054 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-8f866df9b0763e68ce2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.04 + 166.0622 C7H8N3O2- 1 166.0622 -0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 45.9934 4168641 999 + 166.0622 334411 80 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185055.txt b/Eawag/MSBNK-Eawag-EQ01185055.txt new file mode 100644 index 00000000000..d1e206e2c97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185055.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185055 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 4433294.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185056.txt b/Eawag/MSBNK-Eawag-EQ01185056.txt new file mode 100644 index 00000000000..7c41e25a54c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185056.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185056 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 4193802 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185057.txt b/Eawag/MSBNK-Eawag-EQ01185057.txt new file mode 100644 index 00000000000..57220749c5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185057.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185057 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 3845928 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185058.txt b/Eawag/MSBNK-Eawag-EQ01185058.txt new file mode 100644 index 00000000000..88f1e03788f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185058.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185058 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.46 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 3642758 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185059.txt b/Eawag/MSBNK-Eawag-EQ01185059.txt new file mode 100644 index 00000000000..675edc471d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185059.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185059 +RECORD_TITLE: 2,6-diamino-4-nitrotoluene; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11850 +CH$NAME: 2,6-diamino-4-nitrotoluene +CH$NAME: 2-methyl-5-nitrobenzene-1,3-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N3O2 +CH$EXACT_MASS: 167.069476528 +CH$SMILES: O=N(=O)C1=CC(N)=C(C(N)=C1)C +CH$IUPAC: InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3 +CH$LINK: CHEBI 19389 +CH$LINK: PUBCHEM CID:91671 +CH$LINK: INCHIKEY SPOWAUDUGZVURQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-190 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.123 min +MS$FOCUSED_ION: BASE_PEAK 166.062 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5b5deb8cb09d764c2984 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9934 NO2- 1 45.9935 -0.38 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 45.9934 2736543 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185101.txt b/Eawag/MSBNK-Eawag-EQ01185101.txt new file mode 100644 index 00000000000..c08ebefcd77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185101.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01185101 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-b930385e649207b926fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 198.0789 C12H10N2O+ 1 198.0788 0.53 + 215.0816 C12H11N2O2+ 1 215.0815 0.23 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 198.0789 63751616 74 + 215.0816 850399936 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185102.txt b/Eawag/MSBNK-Eawag-EQ01185102.txt new file mode 100644 index 00000000000..5e1791568ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185102.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01185102 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-0950000000-8b9278869f718b4ad63d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0809 C12H10N+ 1 168.0808 0.86 + 198.0789 C12H10N2O+ 1 198.0788 0.53 + 215.0816 C12H11N2O2+ 1 215.0815 0.51 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 168.0809 4806781 8 + 198.0789 562642624 999 + 215.0816 332891520 591 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185103.txt b/Eawag/MSBNK-Eawag-EQ01185103.txt new file mode 100644 index 00000000000..2f48e498016 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185103.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01185103 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-d6b58424ccc9fe7b3d1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.0812 C10H10N+ 1 144.0808 3.18 + 167.0735 C12H9N+ 1 167.073 3.41 + 168.0809 C12H10N+ 1 168.0808 0.59 + 172.0757 C11H10NO+ 1 172.0757 -0.22 + 198.0789 C12H10N2O+ 1 198.0788 0.45 + 215.0817 C12H11N2O2+ 1 215.0815 0.94 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 144.0812 2446116 3 + 167.0735 8720024 14 + 168.0809 112602648 182 + 172.0757 2818911.8 4 + 198.0789 615601600 999 + 215.0817 30336936 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185104.txt b/Eawag/MSBNK-Eawag-EQ01185104.txt new file mode 100644 index 00000000000..7aa0e8a1080 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185104.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01185104 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-0900000000-23c000b4b44edd920061 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.073 C12H9N+ 1 167.073 0.49 + 168.0808 C12H10N+ 1 168.0808 0.13 + 172.0756 C11H10NO+ 1 172.0757 -0.57 + 198.0788 C12H10N2O+ 1 198.0788 0.37 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 167.073 67294744 184 + 168.0808 364716992 999 + 172.0756 8296465.5 22 + 198.0788 235218288 644 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185105.txt b/Eawag/MSBNK-Eawag-EQ01185105.txt new file mode 100644 index 00000000000..522c3e6a79a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185105.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01185105 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-e220319f849519add8ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0699 C11H9+ 1 141.0699 0.4 + 144.0808 C10H10N+ 1 144.0808 0.21 + 167.073 C12H9N+ 1 167.073 0.12 + 168.0808 C12H10N+ 1 168.0808 0.04 + 172.0757 C11H10NO+ 1 172.0757 -0.04 + 198.0789 C12H10N2O+ 1 198.0788 0.61 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 141.0699 3508141.2 9 + 144.0808 3829854.5 10 + 167.073 288536576 782 + 168.0808 368300256 999 + 172.0757 3554433.5 9 + 198.0789 40828684 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185106.txt b/Eawag/MSBNK-Eawag-EQ01185106.txt new file mode 100644 index 00000000000..4994ec16c94 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185106.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01185106 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-1c4d4f7fb93f403faf06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.01 + 128.0495 C9H6N+ 1 128.0495 0.4 + 141.07 C11H9+ 1 141.0699 0.62 + 166.0655 C12H8N+ 1 166.0651 2.32 + 167.073 C12H9N+ 1 167.073 0.31 + 168.0808 C12H10N+ 1 168.0808 0.32 + 198.0785 C12H10N2O+ 1 198.0788 -1.24 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0386 4053664.5 7 + 128.0495 3820282.8 7 + 141.07 9158091 17 + 166.0655 4645207.5 8 + 167.073 532946944 999 + 168.0808 177542768 332 + 198.0785 4047070.2 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185107.txt b/Eawag/MSBNK-Eawag-EQ01185107.txt new file mode 100644 index 00000000000..b57b3c8e063 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185107.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01185107 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-6dc5c7b8c2fe583bb419 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.6 + 53.0386 C4H5+ 1 53.0386 0.29 + 65.0386 C5H5+ 1 65.0386 0.45 + 77.0387 C6H5+ 1 77.0386 1 + 95.0491 C6H7O+ 1 95.0491 -0.76 + 105.0449 C6H5N2+ 1 105.0447 2.13 + 115.0541 C9H7+ 1 115.0542 -1.34 + 128.05 C9H6N+ 1 128.0495 4.22 + 139.0538 C11H7+ 1 139.0542 -2.9 + 140.0495 C10H6N+ 1 140.0495 0.2 + 140.0622 C11H8+ 1 140.0621 0.94 + 141.0699 C11H9+ 1 141.0699 0.4 + 166.0651 C12H8N+ 1 166.0651 0.11 + 167.073 C12H9N+ 1 167.073 0.21 + 168.0808 C12H10N+ 1 168.0808 0.04 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 51.0229 1370492.6 3 + 53.0386 1860908.6 4 + 65.0386 11407582 29 + 77.0387 12679570 32 + 95.0491 3147479.5 8 + 105.0449 1917266.8 4 + 115.0541 13163320 33 + 128.05 12264506 31 + 139.0538 9395713 24 + 140.0495 2900924.2 7 + 140.0622 8400538 21 + 141.0699 4487320 11 + 166.0651 51037348 130 + 167.073 389981472 999 + 168.0808 7724810 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185108.txt b/Eawag/MSBNK-Eawag-EQ01185108.txt new file mode 100644 index 00000000000..08424a522a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185108.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01185108 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1900000000-8dff2aa2bf5fa1f7aa65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.15 + 53.0386 C4H5+ 1 53.0386 0.58 + 63.0231 C5H3+ 1 63.0229 2.2 + 65.0387 C5H5+ 1 65.0386 2.21 + 77.0386 C6H5+ 1 77.0386 -0.19 + 89.0387 C7H5+ 1 89.0386 1.13 + 91.0544 C7H7+ 1 91.0542 2.03 + 95.0492 C6H7O+ 1 95.0491 0.84 + 101.0388 C8H5+ 1 101.0386 2.12 + 105.0448 C6H5N2+ 1 105.0447 0.54 + 114.0466 C9H6+ 1 114.0464 1.58 + 115.0542 C9H7+ 1 115.0542 -0.08 + 128.0497 C9H6N+ 1 128.0495 1.83 + 129.0452 C8H5N2+ 1 129.0447 3.86 + 139.0543 C11H7+ 1 139.0542 0.39 + 140.0495 C10H6N+ 1 140.0495 0.09 + 140.0624 C11H8+ 1 140.0621 2.36 + 166.0651 C12H8N+ 1 166.0651 0.02 + 167.073 C12H9N+ 1 167.073 0.21 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 13711302 103 + 53.0386 3454226.2 26 + 63.0231 4606701 34 + 65.0387 13019898 98 + 77.0386 20325718 153 + 89.0387 3643330.8 27 + 91.0544 3668435 27 + 95.0492 5909140.5 44 + 101.0388 2931183 22 + 105.0448 6162526.5 46 + 114.0466 2818867.2 21 + 115.0542 27210258 206 + 128.0497 12016561 91 + 129.0452 3680882.2 27 + 139.0543 54299620 411 + 140.0495 18314996 138 + 140.0624 18990150 143 + 166.0651 128804720 975 + 167.073 131875288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185109.txt b/Eawag/MSBNK-Eawag-EQ01185109.txt new file mode 100644 index 00000000000..15c3357ee6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185109.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01185109 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.134 min +MS$FOCUSED_ION: BASE_PEAK 215.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-3900000000-264be313225470252af9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.6 + 53.0386 C4H5+ 1 53.0386 1.08 + 63.023 C5H3+ 1 63.0229 0.81 + 65.0386 C5H5+ 1 65.0386 0.1 + 75.0229 C6H3+ 1 75.0229 -0.65 + 77.0385 C6H5+ 1 77.0386 -0.49 + 89.0387 C7H5+ 1 89.0386 1.04 + 90.0463 C7H6+ 1 90.0464 -1.08 + 91.054 C7H7+ 1 91.0542 -2.24 + 95.0494 C6H7O+ 1 95.0491 2.37 + 105.0449 C6H5N2+ 1 105.0447 1.84 + 114.0466 C9H6+ 1 114.0464 2.05 + 115.0544 C9H7+ 1 115.0542 1.18 + 128.0496 C9H6N+ 1 128.0495 0.64 + 129.0452 C8H5N2+ 1 129.0447 3.5 + 139.0543 C11H7+ 1 139.0542 0.39 + 140.0496 C10H6N+ 1 140.0495 0.75 + 140.062 C11H8+ 1 140.0621 -0.14 + 166.0652 C12H8N+ 1 166.0651 0.3 + 167.073 C12H9N+ 1 167.073 0.58 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.023 29734552 336 + 53.0386 6660359.5 75 + 63.023 9708673 109 + 65.0386 12198933 138 + 75.0229 7975662 90 + 77.0385 17726042 200 + 89.0387 12698345 143 + 90.0463 3838485.8 43 + 91.054 2984844.2 33 + 95.0494 5894756 66 + 105.0449 4001477 45 + 114.0466 5337774 60 + 115.0544 29568382 334 + 128.0496 4641451 52 + 129.0452 5288717 59 + 139.0543 88217152 999 + 140.0496 48834688 553 + 140.062 5963026 67 + 166.0652 62557132 708 + 167.073 20117242 227 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185151.txt b/Eawag/MSBNK-Eawag-EQ01185151.txt new file mode 100644 index 00000000000..dbf218b285b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185151.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01185151 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.166 min +MS$FOCUSED_ION: BASE_PEAK 213.067 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0090000000-1adbb33d8000f4c807e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 213.0671 C12H9N2O2- 1 213.067 0.82 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 213.0671 883912512 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185152.txt b/Eawag/MSBNK-Eawag-EQ01185152.txt new file mode 100644 index 00000000000..babdcc7c69a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185152.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01185152 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.166 min +MS$FOCUSED_ION: BASE_PEAK 213.067 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0090000000-7eb2f2ee4af571e691d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.069 C12H9NO- 1 183.069 -0.02 + 211.051 C12H7N2O2- 1 211.0513 -1.66 + 213.0671 C12H9N2O2- 1 213.067 0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 183.069 10891506 12 + 211.051 1814894.6 2 + 213.0671 877940544 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185153.txt b/Eawag/MSBNK-Eawag-EQ01185153.txt new file mode 100644 index 00000000000..dd999f8983e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185153.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01185153 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.166 min +MS$FOCUSED_ION: BASE_PEAK 213.067 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0190000000-83fee0f6af300d81f217 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.0578 C12H7N- 1 165.0584 -3.41 + 182.0609 C12H8NO- 1 182.0611 -1.54 + 183.0691 C12H9NO- 1 183.069 0.56 + 211.0516 C12H7N2O2- 1 211.0513 1.59 + 213.0671 C12H9N2O2- 1 213.067 0.68 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 165.0578 3434935 5 + 182.0609 6373766 9 + 183.0691 81918648 120 + 211.0516 14247812 20 + 213.0671 681951360 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185154.txt b/Eawag/MSBNK-Eawag-EQ01185154.txt new file mode 100644 index 00000000000..fabd0dfb825 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185154.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01185154 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.166 min +MS$FOCUSED_ION: BASE_PEAK 213.067 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0390000000-25984c3ddc15f4cd9dc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 137.0357 C6H5N2O2- 1 137.0357 0.67 + 165.059 C12H7N- 1 165.0584 3.52 + 167.0741 C12H9N- 1 167.074 0.42 + 181.0527 C12H7NO- 1 181.0533 -3.5 + 182.0611 C12H8NO- 1 182.0611 -0.28 + 183.069 C12H9NO- 1 183.069 0.4 + 211.0516 C12H7N2O2- 1 211.0513 1.59 + 213.067 C12H9N2O2- 1 213.067 0.46 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 137.0357 4357345 29 + 165.059 2504003 16 + 167.0741 2992774.2 19 + 181.0527 1590398.2 10 + 182.0611 7595608.5 50 + 183.069 47653544 318 + 211.0516 11541332 77 + 213.067 149675552 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185155.txt b/Eawag/MSBNK-Eawag-EQ01185155.txt new file mode 100644 index 00000000000..40043fe20a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185155.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01185155 +RECORD_TITLE: 4-nitrodiphenylamine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11851 +CH$NAME: 4-nitrodiphenylamine +CH$NAME: 4-nitro-N-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2O2 +CH$EXACT_MASS: 214.07422756 +CH$SMILES: O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 +CH$IUPAC: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H +CH$LINK: PUBCHEM CID:13271 +CH$LINK: INCHIKEY XXYMSQQCBUKFHE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.166 min +MS$FOCUSED_ION: BASE_PEAK 213.067 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.067 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03e9-0970000000-fd1e68464974eb299615 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 137.036 C6H5N2O2- 1 137.0357 2.68 + 165.0581 C12H7N- 1 165.0584 -1.56 + 166.0659 C12H8N- 1 166.0662 -1.81 + 167.0748 C12H9N- 1 167.074 4.35 + 181.0535 C12H7NO- 1 181.0533 0.96 + 182.061 C12H8NO- 1 182.0611 -0.62 + 183.069 C12H9NO- 1 183.069 0.15 + 211.0508 C12H7N2O2- 1 211.0513 -2.53 + 213.067 C12H9N2O2- 1 213.067 0.46 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 137.036 5689287.5 203 + 165.0581 2182385.5 78 + 166.0659 3470703.5 124 + 167.0748 5047373.5 180 + 181.0535 3776742 135 + 182.061 6758144.5 241 + 183.069 14705529 526 + 211.0508 5823764.5 208 + 213.067 27923410 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185251.txt b/Eawag/MSBNK-Eawag-EQ01185251.txt new file mode 100644 index 00000000000..db3a08dfb07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185251.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185251 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-bc0454f4f38b5d2fd632 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 227.9898 C6H2N3O7- 1 227.9898 0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 227.9898 1254932352 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185252.txt b/Eawag/MSBNK-Eawag-EQ01185252.txt new file mode 100644 index 00000000000..1662e1f55c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185252.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01185252 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-3c7ce2b83b17c9c5273f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.36 + 80.0138 C4H2NO- 1 80.0142 -4.24 + 124.0035 C5H2NO3- 1 124.004 -3.97 + 154.0018 C5H2N2O4- 1 154.002 -1.16 + 181.9967 C6H2N2O5- 1 181.9969 -1.16 + 197.9917 C6H2N2O6- 1 197.9918 -0.56 + 227.9898 C6H2N3O7- 1 227.9898 -0.02 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.9985 2943051.5 2 + 80.0138 6380189 4 + 124.0035 4631001.5 3 + 154.0018 3154077.5 2 + 181.9967 32128246 23 + 197.9917 41308868 29 + 227.9898 1391554048 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185253.txt b/Eawag/MSBNK-Eawag-EQ01185253.txt new file mode 100644 index 00000000000..a3084f556e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185253.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01185253 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1490000000-ca978cbebb3eb935f264 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.63 + 63.0115 C4HN- 1 63.0114 0.34 + 64.0193 C4H2N- 1 64.0193 -0.07 + 65.9985 C3NO- 1 65.9985 -0.47 + 72.9931 C2HO3- 1 72.9931 -0.67 + 78.0108 C5H2O- 1 78.0111 -4.41 + 79.0065 C4HNO- 1 79.0064 2.17 + 80.0142 C4H2NO- 1 80.0142 0.05 + 124.004 C5H2NO3- 1 124.004 -0.28 + 136.004 C6H2NO3- 1 136.004 -0.41 + 139.9986 C5H2NO4- 1 139.9989 -2.43 + 154.0022 C5H2N2O4- 1 154.002 1.11 + 167.9936 C6H2NO5- 1 167.9938 -1.38 + 181.9969 C6H2N2O5- 1 181.9969 -0.24 + 197.9918 C6H2N2O6- 1 197.9918 -0.25 + 227.9898 C6H2N3O7- 1 227.9898 -0.09 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 50.0036 2867749.8 5 + 63.0115 25569570 47 + 64.0193 26890100 50 + 65.9985 17697508 33 + 72.9931 5186856.5 9 + 78.0108 2184320.8 4 + 79.0065 4707855.5 8 + 80.0142 21625408 40 + 124.004 13019652 24 + 136.004 3118053.8 5 + 139.9986 10514846 19 + 154.0022 12771453 23 + 167.9936 3126030 5 + 181.9969 126743296 236 + 197.9918 73252504 136 + 227.9898 535040128 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185254.txt b/Eawag/MSBNK-Eawag-EQ01185254.txt new file mode 100644 index 00000000000..bb2c36c22f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185254.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ01185254 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03gi-9630000000-b5d30eeb864b98af2c0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.63 + 63.0114 C4HN- 1 63.0114 -0.02 + 64.0193 C4H2N- 1 64.0193 0.29 + 65.9986 C3NO- 1 65.9985 0.22 + 68.9982 C3HO2- 1 68.9982 -0.39 + 72.9931 C2HO3- 1 72.9931 -0.35 + 78.0108 C5H2O- 1 78.0111 -4.6 + 79.0062 C4HNO- 1 79.0064 -1.98 + 80.0141 C4H2NO- 1 80.0142 -0.81 + 89.9986 C5NO- 1 89.9985 0.61 + 124.0043 C5H2NO3- 1 124.004 2.43 + 136.0038 C6H2NO3- 1 136.004 -1.53 + 139.999 C5H2NO4- 1 139.9989 0.29 + 151.9987 C6H2NO4- 1 151.9989 -1.25 + 154.0019 C5H2N2O4- 1 154.002 -0.97 + 167.9942 C6H2NO5- 1 167.9938 2.34 + 181.9969 C6H2N2O5- 1 181.9969 0.1 + 197.9918 C6H2N2O6- 1 197.9918 -0.33 + 227.9897 C6H2N3O7- 1 227.9898 -0.56 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 50.0036 6400344 70 + 63.0114 74007600 809 + 64.0193 72594360 794 + 65.9986 26728726 292 + 68.9982 8921587 97 + 72.9931 8765294 95 + 78.0108 4383136 47 + 79.0062 7498244 82 + 80.0141 13442768 147 + 89.9986 3458807.8 37 + 124.0043 10189285 111 + 136.0038 21594224 236 + 139.999 11437264 125 + 151.9987 2121904 23 + 154.0019 6621399 72 + 167.9942 2060428.8 22 + 181.9969 84070208 919 + 197.9918 27711782 303 + 227.9897 91332024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185255.txt b/Eawag/MSBNK-Eawag-EQ01185255.txt new file mode 100644 index 00000000000..966e3b1fe0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185255.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01185255 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9100000000-6a1740e16fec0cd365ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.67 + 63.0114 C4HN- 1 63.0114 -0.93 + 64.0193 C4H2N- 1 64.0193 -0.31 + 65.9987 C3NO- 1 65.9985 2.07 + 68.9981 C3HO2- 1 68.9982 -1.93 + 72.9931 C2HO3- 1 72.9931 0.27 + 78.0112 C5H2O- 1 78.0111 1.07 + 79.0063 C4HNO- 1 79.0064 -0.25 + 89.9984 C5NO- 1 89.9985 -1.42 + 136.0038 C6H2NO3- 1 136.004 -1.76 + 181.9964 C6H2N2O5- 1 181.9969 -2.67 + 227.9904 C6H2N3O7- 1 227.9898 2.32 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0037 4890379 73 + 63.0114 66172328 999 + 64.0193 49234340 743 + 65.9987 11485184 173 + 68.9981 18747378 283 + 72.9931 7008767 105 + 78.0112 4765612.5 71 + 79.0063 3239619.8 48 + 89.9984 2891864.8 43 + 136.0038 20169278 304 + 181.9964 12198287 184 + 227.9904 3578993.2 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185256.txt b/Eawag/MSBNK-Eawag-EQ01185256.txt new file mode 100644 index 00000000000..026d322255b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185256.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01185256 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-789bed972abc952eb84d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.63 + 62.0162 C5H2- 1 62.0162 0.81 + 63.0114 C4HN- 1 63.0114 -0.44 + 64.0193 C4H2N- 1 64.0193 -0.31 + 65.0033 C4HO- 1 65.0033 0.74 + 65.9986 C3NO- 1 65.9985 0.22 + 68.9982 C3HO2- 1 68.9982 -0.72 + 72.993 C2HO3- 1 72.9931 -1.92 + 78.0111 C5H2O- 1 78.0111 0.19 + 79.0065 C4HNO- 1 79.0064 1.97 + 106.0063 C6H2O2- 1 106.006 2.57 + 136.0037 C6H2NO3- 1 136.004 -2.43 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0036 5724237.5 77 + 62.0162 6920305.5 93 + 63.0114 73565328 999 + 64.0193 36106316 490 + 65.0033 5710300.5 77 + 65.9986 16091883 218 + 68.9982 23590354 320 + 72.993 3755042.2 50 + 78.0111 4436580.5 60 + 79.0065 2820603.5 38 + 106.0063 5141528 69 + 136.0037 11205716 152 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185257.txt b/Eawag/MSBNK-Eawag-EQ01185257.txt new file mode 100644 index 00000000000..97bbdb7a308 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185257.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01185257 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-ac2a2727c71a1566d990 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.05 + 53.0032 C3HO- 1 53.0033 -1.08 + 62.0162 C5H2- 1 62.0162 -0.18 + 63.0114 C4HN- 1 63.0114 -0.32 + 64.0193 C4H2N- 1 64.0193 0.29 + 65.0031 C4HO- 1 65.0033 -2.9 + 65.9986 C3NO- 1 65.9985 0.68 + 68.9983 C3HO2- 1 68.9982 2.05 + 106.0061 C6H2O2- 1 106.006 0.91 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0037 4041253 123 + 53.0032 3154871.2 96 + 62.0162 15715807 478 + 63.0114 32809238 999 + 64.0193 11316459 344 + 65.0031 2898051 88 + 65.9986 7900584.5 240 + 68.9983 7874645 239 + 106.0061 2449282.2 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185258.txt b/Eawag/MSBNK-Eawag-EQ01185258.txt new file mode 100644 index 00000000000..f63f5e815ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185258.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01185258 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-08e75425e74d2cd0d328 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.06 + 62.0162 C5H2- 1 62.0162 -0.24 + 63.0114 C4HN- 1 63.0114 -0.93 + 64.0193 C4H2N- 1 64.0193 -0.31 + 65.0032 C4HO- 1 65.0033 -1.72 + 65.9987 C3NO- 1 65.9985 1.96 + 68.9982 C3HO2- 1 68.9982 0.5 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0036 4074062.2 223 + 62.0162 9142885 501 + 63.0114 18196294 999 + 64.0193 4474916.5 245 + 65.0032 2845087.5 156 + 65.9987 5072079 278 + 68.9982 2890488.8 158 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185259.txt b/Eawag/MSBNK-Eawag-EQ01185259.txt new file mode 100644 index 00000000000..33c6ac30ba0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185259.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01185259 +RECORD_TITLE: 2,4,6-trinitrophenol; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11852 +CH$NAME: 2,4,6-trinitrophenol +CH$NAME: Picric Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H3N3O7 +CH$EXACT_MASS: 228.997099436 +CH$SMILES: O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O +CH$IUPAC: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H +CH$LINK: CHEBI 46149 +CH$LINK: PUBCHEM CID:6954 +CH$LINK: INCHIKEY OXNIZHLAWKMVMX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-254 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.474 min +MS$FOCUSED_ION: BASE_PEAK 227.9897 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.9898 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-f7c5a9ac698054400a94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.21 + 62.0162 C5H2- 1 62.0162 -0.05 + 63.0115 C4HN- 1 63.0114 0.71 + 65.9986 C3NO- 1 65.9985 0.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 50.0036 5511336 594 + 62.0162 6713189.5 724 + 63.0115 9261586 999 + 65.9986 5948083 641 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185351.txt b/Eawag/MSBNK-Eawag-EQ01185351.txt new file mode 100644 index 00000000000..3f974461a46 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185351.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01185351 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-3a44225b75338d7b8212 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 181.0129 C6H3N3O4- 1 181.0129 0.05 + 198.0156 C6H4N3O5- 1 198.0156 0.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 181.0129 630921.8 1 + 198.0156 324248064 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185352.txt b/Eawag/MSBNK-Eawag-EQ01185352.txt new file mode 100644 index 00000000000..ca48236bbea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185352.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01185352 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-d80a388c33166a333e1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0192 C4H2N- 1 64.0193 -0.43 + 89.0144 C5HN2- 1 89.0145 -1.26 + 138.0196 C6H4NO3- 1 138.0197 -0.16 + 168.0175 C6H4N2O4- 1 168.0177 -0.78 + 181.0129 C6H3N3O4- 1 181.0129 -0.12 + 198.0156 C6H4N3O5- 1 198.0156 -0.05 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 64.0192 752049.8 2 + 89.0144 1644664.9 6 + 138.0196 6933724 25 + 168.0175 10965432 40 + 181.0129 19394964 72 + 198.0156 267911616 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185353.txt b/Eawag/MSBNK-Eawag-EQ01185353.txt new file mode 100644 index 00000000000..73e7e59397e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185353.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01185353 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000t-0900000000-492e0009a1dcee3762f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.54 + 64.0192 C4H2N- 1 64.0193 -0.67 + 65.0145 C3HN2- 1 65.0145 -0.24 + 65.9984 C3NO- 1 65.9985 -1.86 + 89.0145 C5HN2- 1 89.0145 -0.24 + 107.025 C5H3N2O- 1 107.0251 -0.75 + 110.0247 C5H4NO2- 1 110.0248 -0.86 + 121.0169 C6H3NO2- 1 121.0169 -0.56 + 122.0247 C6H4NO2- 1 122.0248 -0.8 + 138.0196 C6H4NO3- 1 138.0197 -0.49 + 151.0149 C6H3N2O3- 1 151.0149 0.1 + 152.0227 C6H4N2O3- 1 152.0227 -0.28 + 168.0176 C6H4N2O4- 1 168.0177 -0.6 + 181.0128 C6H3N3O4- 1 181.0129 -0.37 + 198.0156 C6H4N3O5- 1 198.0156 -0.13 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 45.9935 3206655.8 37 + 64.0192 2033785.4 24 + 65.0145 730663.2 8 + 65.9984 1241944.1 14 + 89.0145 2889024.8 34 + 107.025 436328.5 5 + 110.0247 3439519.2 40 + 121.0169 2957620.5 34 + 122.0247 2474962.8 29 + 138.0196 21335398 252 + 151.0149 992060.6 11 + 152.0227 1259871.4 14 + 168.0176 14989317 177 + 181.0128 56387916 666 + 198.0156 84492072 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185354.txt b/Eawag/MSBNK-Eawag-EQ01185354.txt new file mode 100644 index 00000000000..e0756740de6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185354.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01185354 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-1900000000-088146d57f0d5c2d2f16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.79 + 50.0035 C3N- 1 50.0036 -3 + 64.0192 C4H2N- 1 64.0193 -0.79 + 65.0146 C3HN2- 1 65.0145 1.16 + 65.9985 C3NO- 1 65.9985 -1.28 + 68.0141 C3H2NO- 1 68.0142 -1.67 + 81.9936 C3NO2- 1 81.9935 1.96 + 89.0145 C5HN2- 1 89.0145 -0.32 + 94.0295 C5H4NO- 1 94.0298 -3.32 + 107.0248 C5H3N2O- 1 107.0251 -2.75 + 110.0248 C5H4NO2- 1 110.0248 0.32 + 120.0092 C6H2NO2- 1 120.0091 0.52 + 121.017 C6H3NO2- 1 121.0169 0.39 + 122.0246 C6H4NO2- 1 122.0248 -1.17 + 123.02 C5H3N2O2- 1 123.02 -0.39 + 134.012 C6H2N2O2- 1 134.0122 -1.05 + 138.0197 C6H4NO3- 1 138.0197 0.51 + 151.0153 C6H3N2O3- 1 151.0149 2.52 + 152.0226 C6H4N2O3- 1 152.0227 -0.88 + 164.0095 C6H2N3O3- 1 164.0102 -4.28 + 168.0177 C6H4N2O4- 1 168.0177 0.31 + 181.0129 C6H3N3O4- 1 181.0129 -0.03 + 198.0156 C6H4N3O5- 1 198.0156 -0.05 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 45.9935 10418137 150 + 50.0035 987418.8 14 + 64.0192 4093882.2 58 + 65.0146 1824731.4 26 + 65.9985 2725681 39 + 68.0141 1690352.9 24 + 81.9936 777079.6 11 + 89.0145 5097419.5 73 + 94.0295 1930742.6 27 + 107.0248 572340.8 8 + 110.0248 13556490 195 + 120.0092 3631050 52 + 121.017 6251889.5 90 + 122.0246 5972664.5 86 + 123.02 1005599.6 14 + 134.012 1258758.5 18 + 138.0197 23417024 337 + 151.0153 832177.1 11 + 152.0226 2579557 37 + 164.0095 2045760.4 29 + 168.0177 8092533 116 + 181.0129 69327696 999 + 198.0156 18886484 272 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185355.txt b/Eawag/MSBNK-Eawag-EQ01185355.txt new file mode 100644 index 00000000000..ab9894c7f20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185355.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01185355 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01xa-5900000000-69d85e3ca480da2c8dbe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.04 + 50.0035 C3N- 1 50.0036 -1.78 + 52.0193 C3H2N- 1 52.0193 0.94 + 64.0193 C4H2N- 1 64.0193 0.88 + 65.0145 C3HN2- 1 65.0145 0.11 + 65.9985 C3NO- 1 65.9985 -0.82 + 68.0143 C3H2NO- 1 68.0142 1.02 + 76.0192 C5H2N- 1 76.0193 -0.71 + 79.0064 C4HNO- 1 79.0064 1.11 + 81.9934 C3NO2- 1 81.9935 -0.09 + 89.0145 C5HN2- 1 89.0145 -0.06 + 94.0298 C5H4NO- 1 94.0298 -0.65 + 95.0138 C5H3O2- 1 95.0139 -0.8 + 110.0247 C5H4NO2- 1 110.0248 -0.09 + 120.009 C6H2NO2- 1 120.0091 -0.88 + 121.0169 C6H3NO2- 1 121.0169 -0.18 + 122.0247 C6H4NO2- 1 122.0248 -0.11 + 123.0201 C5H3N2O2- 1 123.02 1.03 + 134.0126 C6H2N2O2- 1 134.0122 3.05 + 135.0204 C6H3N2O2- 1 135.02 2.81 + 138.0196 C6H4NO3- 1 138.0197 -0.82 + 152.0231 C6H4N2O3- 1 152.0227 2.13 + 164.0102 C6H2N3O3- 1 164.0102 0.37 + 168.0185 C6H4N2O4- 1 168.0177 4.76 + 181.0128 C6H3N3O4- 1 181.0129 -0.45 + 198.0152 C6H4N3O5- 1 198.0156 -2.28 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 45.9935 15028308 630 + 50.0035 1789063.5 75 + 52.0193 703710.9 29 + 64.0193 4488447 188 + 65.0145 1959650.4 82 + 65.9985 3462042.8 145 + 68.0143 2984488 125 + 76.0192 661840.1 27 + 79.0064 803726.1 33 + 81.9934 1528690.4 64 + 89.0145 4596294 192 + 94.0298 4092847.2 171 + 95.0138 855495.7 35 + 110.0247 14095685 591 + 120.009 8557126 359 + 121.0169 2678379.5 112 + 122.0247 4416280.5 185 + 123.0201 752038.6 31 + 134.0126 819867.6 34 + 135.0204 581889.6 24 + 138.0196 9789032 410 + 152.0231 647439.9 27 + 164.0102 1948163.8 81 + 168.0185 1468681.5 61 + 181.0128 23794982 999 + 198.0152 1992114.1 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185356.txt b/Eawag/MSBNK-Eawag-EQ01185356.txt new file mode 100644 index 00000000000..ce1b5c55429 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185356.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01185356 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-9500000000-010f54c05fab415ca65d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.29 + 50.0037 C3N- 1 50.0036 1.35 + 52.0195 C3H2N- 1 52.0193 3.95 + 64.0193 C4H2N- 1 64.0193 0.88 + 65.0147 C3HN2- 1 65.0145 2.69 + 65.9986 C3NO- 1 65.9985 0.22 + 68.0141 C3H2NO- 1 68.0142 -1.11 + 76.0194 C5H2N- 1 76.0193 1.19 + 79.0065 C4HNO- 1 79.0064 1.97 + 81.9936 C3NO2- 1 81.9935 1.49 + 89.0146 C5HN2- 1 89.0145 0.62 + 94.0297 C5H4NO- 1 94.0298 -1.62 + 95.014 C5H3O2- 1 95.0139 1.36 + 110.0247 C5H4NO2- 1 110.0248 -0.09 + 120.0091 C6H2NO2- 1 120.0091 0.2 + 121.0172 C6H3NO2- 1 121.0169 2.09 + 122.025 C6H4NO2- 1 122.0248 1.89 + 123.0204 C5H3N2O2- 1 123.02 3.08 + 138.0203 C6H4NO3- 1 138.0197 4.38 + 181.0132 C6H3N3O4- 1 181.0129 1.82 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 45.9935 18137384 999 + 50.0037 1311889.8 72 + 52.0195 746118.1 41 + 64.0193 3488029 192 + 65.0147 874976.4 48 + 65.9986 3295877.5 181 + 68.0141 5014113 276 + 76.0194 1023397.2 56 + 79.0065 678952.6 37 + 81.9936 1003610.9 55 + 89.0146 3079080 169 + 94.0297 3876862.8 213 + 95.014 1239758.5 68 + 110.0247 9660910 532 + 120.0091 6424993.5 353 + 121.0172 982935.4 54 + 122.025 2116543.5 116 + 123.0204 810238.4 44 + 138.0203 2147457 118 + 181.0132 4095214 225 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185357.txt b/Eawag/MSBNK-Eawag-EQ01185357.txt new file mode 100644 index 00000000000..1e344fe9e69 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185357.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01185357 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9100000000-47a02e7dd7b99eadbc67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.04 + 50.0036 C3N- 1 50.0036 0.36 + 52.0194 C3H2N- 1 52.0193 1.53 + 64.0192 C4H2N- 1 64.0193 -1.62 + 65.0146 C3HN2- 1 65.0145 1.4 + 65.9985 C3NO- 1 65.9985 -0.13 + 66.0347 C4H4N- 1 66.0349 -4.07 + 68.0142 C3H2NO- 1 68.0142 0.46 + 76.0195 C5H2N- 1 76.0193 2.4 + 89.0146 C5HN2- 1 89.0145 0.71 + 94.0295 C5H4NO- 1 94.0298 -3.16 + 95.0138 C5H3O2- 1 95.0139 -0.24 + 110.0247 C5H4NO2- 1 110.0248 -0.09 + 120.0091 C6H2NO2- 1 120.0091 -0.31 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 45.9935 30494006 999 + 50.0036 2860150.2 93 + 52.0194 859771.6 28 + 64.0192 2443453.8 80 + 65.0146 735179.3 24 + 65.9985 3353773 109 + 66.0347 433256.2 14 + 68.0142 5809892.5 190 + 76.0195 1622161 53 + 89.0146 2441176 79 + 94.0295 2614349.8 85 + 95.0138 749519.8 24 + 110.0247 2792205 91 + 120.0091 4393107.5 143 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185358.txt b/Eawag/MSBNK-Eawag-EQ01185358.txt new file mode 100644 index 00000000000..13bb591fed1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185358.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01185358 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-2a728da4f764a2d6cdd3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.04 + 49.0083 C4H- 1 49.0084 -1.39 + 50.0037 C3N- 1 50.0036 1.66 + 64.0193 C4H2N- 1 64.0193 0.64 + 65.0148 C3HN2- 1 65.0145 4.68 + 65.9984 C3NO- 1 65.9985 -1.51 + 68.0142 C3H2NO- 1 68.0142 -0.33 + 76.0193 C5H2N- 1 76.0193 0.69 + 89.0146 C5HN2- 1 89.0145 0.88 + 120.0093 C6H2NO2- 1 120.0091 1.34 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 45.9935 28015944 999 + 49.0083 493098.9 17 + 50.0037 2701869.5 96 + 64.0193 1418503 50 + 65.0148 493275.1 17 + 65.9984 2855586.2 101 + 68.0142 3106590.5 110 + 76.0193 1122739 40 + 89.0146 1291429.8 46 + 120.0093 866223.7 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185359.txt b/Eawag/MSBNK-Eawag-EQ01185359.txt new file mode 100644 index 00000000000..aa28f41bcc5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185359.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01185359 +RECORD_TITLE: 2-amino-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11853 +CH$NAME: 2-amino-4,6-dinitrophenol +CH$NAME: Picramic Acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H5N3O5 +CH$EXACT_MASS: 199.02292026 +CH$SMILES: O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O +CH$IUPAC: InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 +CH$LINK: PUBCHEM CID:4921319 +CH$LINK: INCHIKEY QXYMVUZOGFVPGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-223 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.681 min +MS$FOCUSED_ION: BASE_PEAK 198.0156 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.0156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-0371b80d7580a003890d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9935 NO2- 1 45.9935 0.29 + 49.0084 C4H- 1 49.0084 0.32 + 50.0036 C3N- 1 50.0036 0.44 + 64.0195 C4H2N- 1 64.0193 3.5 + 65.9985 C3NO- 1 65.9985 0.11 + 68.0143 C3H2NO- 1 68.0142 1.47 + 89.0146 C5HN2- 1 89.0145 0.36 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 45.9935 28536940 999 + 49.0084 1424097.9 49 + 50.0036 3833356.5 134 + 64.0195 818247.9 28 + 65.9985 4193560 146 + 68.0143 1499783.9 52 + 89.0146 541007.4 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185851.txt b/Eawag/MSBNK-Eawag-EQ01185851.txt new file mode 100644 index 00000000000..0ffa41a39dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185851.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185851 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 -0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 12398238 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185852.txt b/Eawag/MSBNK-Eawag-EQ01185852.txt new file mode 100644 index 00000000000..bb08c7fb9be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185852.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185852 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 0.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 9952540 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185853.txt b/Eawag/MSBNK-Eawag-EQ01185853.txt new file mode 100644 index 00000000000..ec8385ffffd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185853.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185853 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 0.14 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 8926551 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185854.txt b/Eawag/MSBNK-Eawag-EQ01185854.txt new file mode 100644 index 00000000000..69fe7df0b6d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185854.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185854 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 0.01 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 7168213 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185855.txt b/Eawag/MSBNK-Eawag-EQ01185855.txt new file mode 100644 index 00000000000..711559d6022 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185855.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185855 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 -0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 5975682.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185856.txt b/Eawag/MSBNK-Eawag-EQ01185856.txt new file mode 100644 index 00000000000..c6bf3689136 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185856.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185856 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 -0.23 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 5042183 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185857.txt b/Eawag/MSBNK-Eawag-EQ01185857.txt new file mode 100644 index 00000000000..5351d114b5e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185857.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185857 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 0.01 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 3561740 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185858.txt b/Eawag/MSBNK-Eawag-EQ01185858.txt new file mode 100644 index 00000000000..9338d9001cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185858.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185858 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 -0.05 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 2622762.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185859.txt b/Eawag/MSBNK-Eawag-EQ01185859.txt new file mode 100644 index 00000000000..e7712540051 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185859.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ01185859 +RECORD_TITLE: Pentaerythritol tetranitrate; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11858 +CH$NAME: Pentaerythritol tetranitrate +CH$NAME: [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8N4O12 +CH$EXACT_MASS: 316.013871696 +CH$SMILES: O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O +CH$IUPAC: InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2 +CH$LINK: CHEBI 25879 +CH$LINK: PUBCHEM CID:6518 +CH$LINK: INCHIKEY TZRXHJWUDPFEEY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-342 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.735 min +MS$FOCUSED_ION: BASE_PEAK 355.019 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.0066 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-7987c6e4f4ba43e651e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9884 NO3- 1 61.9884 -0.05 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 61.9884 1847796.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185951.txt b/Eawag/MSBNK-Eawag-EQ01185951.txt new file mode 100644 index 00000000000..33410185ade --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185951.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01185951 +RECORD_TITLE: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11859 +CH$NAME: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine +CH$NAME: Octogen +CH$NAME: 1,3,5,7-tetranitro-1,3,5,7-tetrazocane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H8N8O8 +CH$EXACT_MASS: 296.046509216 +CH$SMILES: O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 +CH$IUPAC: InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2 +CH$LINK: CHEBI 33176 +CH$LINK: PUBCHEM CID:17596 +CH$LINK: INCHIKEY UZGLIIJVICEWHF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-322 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.454 min +MS$FOCUSED_ION: BASE_PEAK 341.0446 +MS$FOCUSED_ION: PRECURSOR_M/Z 295.0392 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dj-9700000000-90e230146af8bbcd294d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9966 N2O2- 1 59.9965 1.18 + 61.0042 HN2O2- 1 61.0044 -1.75 + 61.9883 NO3- 1 61.9884 -1.46 + 69.0094 C2HN2O- 1 69.0094 0.13 + 71.0251 C2H3N2O- 1 71.0251 -0.05 + 72.0091 C2H2NO2- 1 72.0091 0.18 + 72.0202 CH2N3O- 1 72.0203 -1.56 + 73.0043 CHN2O2- 1 73.0044 -0.39 + 74.0122 CH2N2O2- 1 74.0122 0.35 + 88.0151 CH2N3O2- 1 88.0152 -1.83 + 88.9992 CHN2O3- 1 88.9993 -0.61 + 89.9944 N3O3- 1 89.9945 -0.72 + 92.9941 HN2O4- 1 92.9942 -0.34 + 100.0152 C2H2N3O2- 1 100.0152 -0.36 + 102.031 C2H4N3O2- 1 102.0309 0.72 + 112.0515 C4H6N3O- 1 112.0516 -0.93 + 116.01 C2H2N3O3- 1 116.0102 -1.52 + 117.0054 CHN4O3- 1 117.0054 -0.11 + 118.0258 C2H4N3O3- 1 118.0258 -0.32 + 120.005 CH2N3O4- 1 120.0051 -0.61 + 127.0263 C3H3N4O2- 1 127.0261 1.19 + 147.0159 C2H3N4O4- 1 147.016 -0.2 + 174.0268 C3H4N5O4- 1 174.0269 -0.73 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 59.9966 302737.8 26 + 61.0042 42015.2 3 + 61.9883 65701.7 5 + 69.0094 103507.9 9 + 71.0251 360455.3 31 + 72.0091 527965.8 45 + 72.0202 180321.4 15 + 73.0043 11478439 999 + 74.0122 138760.5 12 + 88.0151 207850.9 18 + 88.9992 804246.6 69 + 89.9944 2498811.5 217 + 92.9941 816495.6 71 + 100.0152 1242422.5 108 + 102.031 270391.2 23 + 112.0515 699381.5 60 + 116.01 78688.6 6 + 117.0054 765085.1 66 + 118.0258 604458.1 52 + 120.005 1063010.8 92 + 127.0263 354316.4 30 + 147.0159 8379365 729 + 174.0268 945573.6 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185952.txt b/Eawag/MSBNK-Eawag-EQ01185952.txt new file mode 100644 index 00000000000..8245b53de97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185952.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01185952 +RECORD_TITLE: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11859 +CH$NAME: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine +CH$NAME: Octogen +CH$NAME: 1,3,5,7-tetranitro-1,3,5,7-tetrazocane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H8N8O8 +CH$EXACT_MASS: 296.046509216 +CH$SMILES: O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 +CH$IUPAC: InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2 +CH$LINK: CHEBI 33176 +CH$LINK: PUBCHEM CID:17596 +CH$LINK: INCHIKEY UZGLIIJVICEWHF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-322 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.454 min +MS$FOCUSED_ION: BASE_PEAK 341.0446 +MS$FOCUSED_ION: PRECURSOR_M/Z 295.0392 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9300000000-e66a5abc143388783acc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9965 N2O2- 1 59.9965 -1.24 + 61.0043 HN2O2- 1 61.0044 -1 + 61.9883 NO3- 1 61.9884 -0.36 + 69.0093 C2HN2O- 1 69.0094 -1.53 + 71.0251 C2H3N2O- 1 71.0251 0.49 + 72.0091 C2H2NO2- 1 72.0091 0.07 + 72.02 CH2N3O- 1 72.0203 -4.42 + 73.0043 CHN2O2- 1 73.0044 -0.5 + 74.0123 CH2N2O2- 1 74.0122 1.49 + 85.041 C3H5N2O- 1 85.0407 2.68 + 88.0151 CH2N3O2- 1 88.0152 -1.57 + 88.9992 CHN2O3- 1 88.9993 -0.61 + 89.9945 N3O3- 1 89.9945 0.04 + 92.9942 HN2O4- 1 92.9942 0.23 + 100.015 C2H2N3O2- 1 100.0152 -2.57 + 102.0308 C2H4N3O2- 1 102.0309 -0.55 + 112.0515 C4H6N3O- 1 112.0516 -0.86 + 116.0101 C2H2N3O3- 1 116.0102 -0.73 + 117.0055 CHN4O3- 1 117.0054 0.93 + 118.0261 C2H4N3O3- 1 118.0258 2.65 + 120.0051 CH2N3O4- 1 120.0051 -0.23 + 127.0262 C3H3N4O2- 1 127.0261 0.17 + 147.016 C2H3N4O4- 1 147.016 -0.09 + 174.0274 C3H4N5O4- 1 174.0269 3.04 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 59.9965 410694.7 64 + 61.0043 94805.2 14 + 61.9883 40023.6 6 + 69.0093 84470.9 13 + 71.0251 226705.7 35 + 72.0091 658109.5 103 + 72.02 202779.9 31 + 73.0043 6375548.5 999 + 74.0123 44175.7 6 + 85.041 77457 12 + 88.0151 167595.5 26 + 88.9992 593869.3 93 + 89.9945 680840.6 106 + 92.9942 97120.8 15 + 100.015 311972.5 48 + 102.0308 128099.2 20 + 112.0515 387522.1 60 + 116.0101 35590.8 5 + 117.0055 165969.8 26 + 118.0261 120172.2 18 + 120.0051 168467.1 26 + 127.0262 118854.1 18 + 147.016 1944609.6 304 + 174.0274 55738.2 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185953.txt b/Eawag/MSBNK-Eawag-EQ01185953.txt new file mode 100644 index 00000000000..7bf8701fb59 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185953.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01185953 +RECORD_TITLE: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11859 +CH$NAME: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine +CH$NAME: Octogen +CH$NAME: 1,3,5,7-tetranitro-1,3,5,7-tetrazocane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H8N8O8 +CH$EXACT_MASS: 296.046509216 +CH$SMILES: O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 +CH$IUPAC: InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2 +CH$LINK: CHEBI 33176 +CH$LINK: PUBCHEM CID:17596 +CH$LINK: INCHIKEY UZGLIIJVICEWHF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-322 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.454 min +MS$FOCUSED_ION: BASE_PEAK 341.0446 +MS$FOCUSED_ION: PRECURSOR_M/Z 295.0392 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-1e59184c094aaef05656 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9965 N2O2- 1 59.9965 -1.17 + 61.0043 HN2O2- 1 61.0044 -0.69 + 69.0094 C2HN2O- 1 69.0094 0.02 + 71.025 C2H3N2O- 1 71.0251 -0.91 + 72.0091 C2H2NO2- 1 72.0091 -0.25 + 72.0203 CH2N3O- 1 72.0203 0.13 + 73.0043 CHN2O2- 1 73.0044 -0.39 + 82.0412 C3H4N3- 1 82.0411 1.26 + 85.0409 C3H5N2O- 1 85.0407 1.6 + 88.015 CH2N3O2- 1 88.0152 -3.13 + 88.9992 CHN2O3- 1 88.9993 -0.44 + 89.9946 N3O3- 1 89.9945 0.97 + 100.0153 C2H2N3O2- 1 100.0152 0.94 + 112.0516 C4H6N3O- 1 112.0516 -0.45 + 147.0155 C2H3N4O4- 1 147.016 -3 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 59.9965 242816.5 75 + 61.0043 76862 23 + 69.0094 109555.3 34 + 71.025 183291.8 56 + 72.0091 502130.5 155 + 72.0203 123918.9 38 + 73.0043 3218074.5 999 + 82.0412 74965.1 23 + 85.0409 109467.5 33 + 88.015 57943.7 17 + 88.9992 398645.3 123 + 89.9946 155337.2 48 + 100.0153 119928.3 37 + 112.0516 166943.6 51 + 147.0155 82338.4 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ01185954.txt b/Eawag/MSBNK-Eawag-EQ01185954.txt new file mode 100644 index 00000000000..574e2f9c1a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01185954.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01185954 +RECORD_TITLE: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11859 +CH$NAME: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine +CH$NAME: Octogen +CH$NAME: 1,3,5,7-tetranitro-1,3,5,7-tetrazocane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H8N8O8 +CH$EXACT_MASS: 296.046509216 +CH$SMILES: O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)C1 +CH$IUPAC: InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2 +CH$LINK: CHEBI 33176 +CH$LINK: PUBCHEM CID:17596 +CH$LINK: INCHIKEY UZGLIIJVICEWHF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-322 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.454 min +MS$FOCUSED_ION: BASE_PEAK 341.0446 +MS$FOCUSED_ION: PRECURSOR_M/Z 295.0392 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-4bea018e589e008ff662 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.9963 N2O2- 1 59.9965 -3.27 + 61.0046 HN2O2- 1 61.0044 4 + 69.0094 C2HN2O- 1 69.0094 -0.43 + 71.0251 C2H3N2O- 1 71.0251 -0.05 + 72.009 C2H2NO2- 1 72.0091 -0.99 + 72.0201 CH2N3O- 1 72.0203 -3.36 + 73.0043 CHN2O2- 1 73.0044 -0.5 + 82.041 C3H4N3- 1 82.0411 -0.88 + 85.0407 C3H5N2O- 1 85.0407 -0.37 + 88.9993 CHN2O3- 1 88.9993 0.42 + 112.0515 C4H6N3O- 1 112.0516 -0.93 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 59.9963 171855.1 134 + 61.0046 45056.9 35 + 69.0094 151172.6 118 + 71.0251 149243.8 117 + 72.009 265457.8 208 + 72.0201 58635.3 45 + 73.0043 1273657.1 999 + 82.041 70894.4 55 + 85.0407 56076.8 43 + 88.9993 185743 145 + 112.0515 53729.2 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01186051.txt b/Eawag/MSBNK-Eawag-EQ01186051.txt new file mode 100644 index 00000000000..5c5105c5742 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01186051.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ01186051 +RECORD_TITLE: 2,4,6-trinitrophenylmethylnitramine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11860 +CH$NAME: 2,4,6-trinitrophenylmethylnitramine +CH$NAME: Nitramine +CH$NAME: N-methyl-N-(2,4,6-trinitrophenyl)nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N5O8 +CH$EXACT_MASS: 287.01381212 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 +CH$LINK: CHEBI 25543 +CH$LINK: PUBCHEM CID:10178 +CH$LINK: INCHIKEY AGUIVNYEYSCPNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.299 min +MS$FOCUSED_ION: BASE_PEAK 318.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-1690000000-bada89ef37d4bc76bafa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.5 + 64.0065 C3N2- 1 64.0067 -2.41 + 65.0144 C3HN2- 1 65.0145 -1.42 + 65.9985 C3NO- 1 65.9985 -0.93 + 77.0145 C4HN2- 1 77.0145 0.34 + 81.9935 C3NO2- 1 81.9935 0.19 + 89.0148 C5HN2- 1 89.0145 3.45 + 91.0302 C5H3N2- 1 91.0302 0.39 + 93.0094 C4HN2O- 1 93.0094 -0.56 + 97.0044 C3HN2O2- 1 97.0044 0.02 + 104.0256 C5H2N3- 1 104.0254 1.34 + 105.0094 C5HN2O- 1 105.0094 -0.57 + 105.0333 C5H3N3- 1 105.0332 0.18 + 106.0177 C5H2N2O- 1 106.0173 3.91 + 107.0124 C4HN3O- 1 107.0125 -1.08 + 117.0094 C6HN2O- 1 117.0094 -0.13 + 119.0249 C6H3N2O- 1 119.0251 -1.46 + 120.0095 C6H2NO2- 1 120.0091 3 + 121.0044 C5HN2O2- 1 121.0044 0.6 + 132.0203 C6H2N3O- 1 132.0203 -0.42 + 135.02 C6H3N2O2- 1 135.02 -0.35 + 136.9992 C5HN2O3- 1 136.9993 -0.26 + 146.0123 C7H2N2O2- 1 146.0122 0.87 + 147.0202 C7H3N2O2- 1 147.02 1.4 + 148.0152 C6H2N3O2- 1 148.0152 -0.22 + 150.0068 C6H2N2O3- 1 150.0071 -1.76 + 151.0019 C5HN3O3- 1 151.0023 -2.92 + 163.015 C7H3N2O3- 1 163.0149 0.34 + 164.9939 C6HN2O4- 1 164.9942 -1.88 + 168.0047 C5H2N3O4- 1 168.0051 -2.03 + 176.0102 C7H2N3O3- 1 176.0102 0.44 + 177.0175 C7H3N3O3- 1 177.018 -2.91 + 194.992 C6HN3O5- 1 194.9922 -0.73 + 206.0081 C7H2N4O4- 1 206.0082 -0.11 + 208.9947 C6HN4O5- 1 208.9952 -2.42 + 223.0109 C7H3N4O5- 1 223.0109 -0.16 + 227.9896 C6H2N3O7- 1 227.9898 -0.96 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 50.0037 17434.3 36 + 64.0065 9197.6 19 + 65.0144 8107.9 16 + 65.9985 28779.9 59 + 77.0145 27379.1 56 + 81.9935 21994.8 45 + 89.0148 3240.1 6 + 91.0302 10670.6 22 + 93.0094 6199.4 12 + 97.0044 10625.3 22 + 104.0256 21826.5 45 + 105.0094 24639.6 51 + 105.0333 11001.3 22 + 106.0177 4401.9 9 + 107.0124 3987.5 8 + 117.0094 5154.7 10 + 119.0249 16458.6 34 + 120.0095 5757.6 11 + 121.0044 7331 15 + 132.0203 82156.1 170 + 135.02 10510.7 21 + 136.9992 52611.9 109 + 146.0123 9430.4 19 + 147.0202 4712.3 9 + 148.0152 6722.4 13 + 150.0068 20258 41 + 151.0019 5369.7 11 + 163.015 82023.1 169 + 164.9939 36112.2 74 + 168.0047 21433.8 44 + 176.0102 41898.9 86 + 177.0175 11828.9 24 + 194.992 76728.1 158 + 206.0081 482124.2 999 + 208.9947 41750 86 + 223.0109 290120.9 601 + 227.9896 23500.9 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ01186052.txt b/Eawag/MSBNK-Eawag-EQ01186052.txt new file mode 100644 index 00000000000..d18a4f96d4f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01186052.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ01186052 +RECORD_TITLE: 2,4,6-trinitrophenylmethylnitramine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11860 +CH$NAME: 2,4,6-trinitrophenylmethylnitramine +CH$NAME: Nitramine +CH$NAME: N-methyl-N-(2,4,6-trinitrophenyl)nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N5O8 +CH$EXACT_MASS: 287.01381212 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 +CH$LINK: CHEBI 25543 +CH$LINK: PUBCHEM CID:10178 +CH$LINK: INCHIKEY AGUIVNYEYSCPNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.299 min +MS$FOCUSED_ION: BASE_PEAK 318.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-4890000000-9324c3d89cb349606218 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.32 + 64.0068 C3N2- 1 64.0067 1.4 + 65.0146 C3HN2- 1 65.0145 0.81 + 65.9984 C3NO- 1 65.9985 -1.51 + 77.0145 C4HN2- 1 77.0145 0.14 + 81.9936 C3NO2- 1 81.9935 1.3 + 91.0302 C5H3N2- 1 91.0302 0.39 + 92.0254 C4H2N3- 1 92.0254 -0.56 + 97.0039 C3HN2O2- 1 97.0044 -4.15 + 104.0254 C5H2N3- 1 104.0254 0.09 + 105.0096 C5HN2O- 1 105.0094 1.47 + 105.0331 C5H3N3- 1 105.0332 -1.35 + 107.0127 C4HN3O- 1 107.0125 1.77 + 117.0094 C6HN2O- 1 117.0094 -0.13 + 118.0175 C6H2N2O- 1 118.0173 2.34 + 119.0252 C6H3N2O- 1 119.0251 0.79 + 120.0091 C6H2NO2- 1 120.0091 -0.06 + 120.02 C5H2N3O- 1 120.0203 -2.94 + 121.0045 C5HN2O2- 1 121.0044 1.42 + 132.02 C6H2N3O- 1 132.0203 -2.27 + 135.0199 C6H3N2O2- 1 135.02 -0.92 + 136.9993 C5HN2O3- 1 136.9993 0.07 + 146.0123 C7H2N2O2- 1 146.0122 0.55 + 147.0203 C7H3N2O2- 1 147.02 2.33 + 148.0154 C6H2N3O2- 1 148.0152 0.81 + 150.0076 C6H2N2O3- 1 150.0071 3.43 + 159.0078 C7HN3O2- 1 159.0074 2.23 + 163.015 C7H3N2O3- 1 163.0149 0.43 + 164.994 C6HN2O4- 1 164.9942 -1.14 + 168.005 C5H2N3O4- 1 168.0051 -0.49 + 176.0104 C7H2N3O3- 1 176.0102 1.56 + 177.0186 C7H3N3O3- 1 177.018 3.73 + 194.9926 C6HN3O5- 1 194.9922 2.09 + 206.0081 C7H2N4O4- 1 206.0082 -0.25 + 208.9959 C6HN4O5- 1 208.9952 3.05 + 223.01 C7H3N4O5- 1 223.0109 -3.92 + 227.9906 C6H2N3O7- 1 227.9898 3.52 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 50.0036 58004.8 109 + 64.0068 18807.6 35 + 65.0146 16565.5 31 + 65.9984 51197.7 96 + 77.0145 52020.6 98 + 81.9936 20803.6 39 + 91.0302 25988.4 49 + 92.0254 24455 46 + 97.0039 6502.5 12 + 104.0254 16465.7 31 + 105.0096 23061 43 + 105.0331 7542.4 14 + 107.0127 23981.4 45 + 117.0094 10524.3 19 + 118.0175 12465.1 23 + 119.0252 21522.7 40 + 120.0091 24055.5 45 + 120.02 14591.5 27 + 121.0045 6479.5 12 + 132.02 69139.4 130 + 135.0199 14300.2 26 + 136.9993 41839.9 78 + 146.0123 15636.3 29 + 147.0203 16924.4 31 + 148.0154 11014.3 20 + 150.0076 17626.8 33 + 159.0078 11976.9 22 + 163.015 72976.1 137 + 164.994 63851 120 + 168.005 17707.7 33 + 176.0104 54220.3 102 + 177.0186 9184.7 17 + 194.9926 26890.6 50 + 206.0081 529229.8 999 + 208.9959 14230.5 26 + 223.01 47277.6 89 + 227.9906 21022.4 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01186053.txt b/Eawag/MSBNK-Eawag-EQ01186053.txt new file mode 100644 index 00000000000..45e80ac1e9c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01186053.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01186053 +RECORD_TITLE: 2,4,6-trinitrophenylmethylnitramine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11860 +CH$NAME: 2,4,6-trinitrophenylmethylnitramine +CH$NAME: Nitramine +CH$NAME: N-methyl-N-(2,4,6-trinitrophenyl)nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N5O8 +CH$EXACT_MASS: 287.01381212 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 +CH$LINK: CHEBI 25543 +CH$LINK: PUBCHEM CID:10178 +CH$LINK: INCHIKEY AGUIVNYEYSCPNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.299 min +MS$FOCUSED_ION: BASE_PEAK 318.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-7930000000-004249039125e13033f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.1 + 64.0067 C3N2- 1 64.0067 -0.5 + 65.0145 C3HN2- 1 65.0145 -0.13 + 65.9985 C3NO- 1 65.9985 -0.13 + 76.0193 C5H2N- 1 76.0193 0.59 + 77.0145 C4HN2- 1 77.0145 -0.85 + 81.9936 C3NO2- 1 81.9935 1.4 + 89.0146 C5HN2- 1 89.0145 1.22 + 90.0223 C5H2N2- 1 90.0223 -0.22 + 91.0178 C4HN3- 1 91.0176 1.93 + 91.0301 C5H3N2- 1 91.0302 -1.29 + 92.0253 C4H2N3- 1 92.0254 -1.56 + 104.0253 C5H2N3- 1 104.0254 -0.71 + 105.0093 C5HN2O- 1 105.0094 -1.29 + 106.0176 C5H2N2O- 1 106.0173 3.33 + 107.0125 C4HN3O- 1 107.0125 0.2 + 117.0094 C6HN2O- 1 117.0094 -0.39 + 118.0174 C6H2N2O- 1 118.0173 0.85 + 119.0251 C6H3N2O- 1 119.0251 -0.24 + 120.0091 C6H2NO2- 1 120.0091 0.01 + 120.0201 C5H2N3O- 1 120.0203 -2.18 + 132.0203 C6H2N3O- 1 132.0203 -0.54 + 136.9997 C5HN2O3- 1 136.9993 2.85 + 146.0125 C7H2N2O2- 1 146.0122 1.91 + 147.0203 C7H3N2O2- 1 147.02 2.02 + 148.0152 C6H2N3O2- 1 148.0152 -0.02 + 159.0074 C7HN3O2- 1 159.0074 -0.16 + 163.0153 C7H3N2O3- 1 163.0149 2.49 + 164.9939 C6HN2O4- 1 164.9942 -1.97 + 176.0103 C7H2N3O3- 1 176.0102 0.87 + 177.0181 C7H3N3O3- 1 177.018 0.45 + 206.0082 C7H2N4O4- 1 206.0082 0.19 + 227.9894 C6H2N3O7- 1 227.9898 -1.83 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 50.0036 95082.3 580 + 64.0067 33390.6 203 + 65.0145 33377.8 203 + 65.9985 88678.4 541 + 76.0193 13872.2 84 + 77.0145 42556.9 259 + 81.9936 20954.9 127 + 89.0146 16381.4 99 + 90.0223 8138.6 49 + 91.0178 9856.5 60 + 91.0301 47741.1 291 + 92.0253 34666.3 211 + 104.0253 17098.1 104 + 105.0093 21628.1 131 + 106.0176 12243.8 74 + 107.0125 37133.4 226 + 117.0094 17571.7 107 + 118.0174 18925.7 115 + 119.0251 20640.5 125 + 120.0091 42150.1 257 + 120.0201 13755.1 83 + 132.0203 64657.2 394 + 136.9997 20076.3 122 + 146.0125 30141 183 + 147.0203 16763.9 102 + 148.0152 8205.4 50 + 159.0074 45571.4 278 + 163.0153 27036 165 + 164.9939 42142.6 257 + 176.0103 48450.5 295 + 177.0181 11867.8 72 + 206.0082 163689.9 999 + 227.9894 16267.5 99 +// diff --git a/Eawag/MSBNK-Eawag-EQ01186054.txt b/Eawag/MSBNK-Eawag-EQ01186054.txt new file mode 100644 index 00000000000..2d9f10fde87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01186054.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01186054 +RECORD_TITLE: 2,4,6-trinitrophenylmethylnitramine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11860 +CH$NAME: 2,4,6-trinitrophenylmethylnitramine +CH$NAME: Nitramine +CH$NAME: N-methyl-N-(2,4,6-trinitrophenyl)nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N5O8 +CH$EXACT_MASS: 287.01381212 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 +CH$LINK: CHEBI 25543 +CH$LINK: PUBCHEM CID:10178 +CH$LINK: INCHIKEY AGUIVNYEYSCPNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.299 min +MS$FOCUSED_ION: BASE_PEAK 318.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0lfr-9400000000-6d3b0aa33cce115afa3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.25 + 63.0116 C4HN- 1 63.0114 3.19 + 64.0067 C3N2- 1 64.0067 -0.15 + 64.0194 C4H2N- 1 64.0193 1.84 + 65.0147 C3HN2- 1 65.0145 2.92 + 65.9985 C3NO- 1 65.9985 -0.47 + 76.0193 C5H2N- 1 76.0193 0.39 + 77.0144 C4HN2- 1 77.0145 -1.64 + 88.0068 C5N2- 1 88.0067 0.78 + 89.0147 C5HN2- 1 89.0145 1.91 + 89.9987 C5NO- 1 89.9985 1.37 + 90.0097 C4N3- 1 90.0098 -0.27 + 90.0224 C5H2N2- 1 90.0223 0.04 + 91.0179 C4HN3- 1 91.0176 3.61 + 91.0301 C5H3N2- 1 91.0302 -0.87 + 92.0256 C4H2N3- 1 92.0254 1.43 + 106.0176 C5H2N2O- 1 106.0173 2.97 + 107.0127 C4HN3O- 1 107.0125 2.13 + 117.0097 C6HN2O- 1 117.0094 2.48 + 118.017 C6H2N2O- 1 118.0173 -2.45 + 119.0253 C6H3N2O- 1 119.0251 1.49 + 120.0093 C6H2NO2- 1 120.0091 1.85 + 129.0092 C7HN2O- 1 129.0094 -2.13 + 132.0202 C6H2N3O- 1 132.0203 -1.35 + 146.0123 C7H2N2O2- 1 146.0122 0.87 + 147.0202 C7H3N2O2- 1 147.02 1.61 + 159.0073 C7HN3O2- 1 159.0074 -0.64 + 164.9943 C6HN2O4- 1 164.9942 0.71 + 176.0106 C7H2N3O3- 1 176.0102 2.43 + 206.0082 C7H2N4O4- 1 206.0082 0.19 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 50.0036 110095.7 999 + 63.0116 12111 109 + 64.0067 38278.1 347 + 64.0194 13385.7 121 + 65.0147 30241.8 274 + 65.9985 104720 950 + 76.0193 40541.6 367 + 77.0144 29700.7 269 + 88.0068 15880.1 144 + 89.0147 22158.8 201 + 89.9987 10979.2 99 + 90.0097 8222 74 + 90.0224 27570.9 250 + 91.0179 14061.5 127 + 91.0301 64626.5 586 + 92.0256 24168.4 219 + 106.0176 15658.4 142 + 107.0127 38230.6 346 + 117.0097 7100 64 + 118.017 9867.4 89 + 119.0253 16257.5 147 + 120.0093 37644.2 341 + 129.0092 13977.9 126 + 132.0202 18546.6 168 + 146.0123 15826.7 143 + 147.0202 16640.7 150 + 159.0073 75569.7 685 + 164.9943 12943.6 117 + 176.0106 20748.1 188 + 206.0082 19077.1 173 +// diff --git a/Eawag/MSBNK-Eawag-EQ01186055.txt b/Eawag/MSBNK-Eawag-EQ01186055.txt new file mode 100644 index 00000000000..74af9255a41 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01186055.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01186055 +RECORD_TITLE: 2,4,6-trinitrophenylmethylnitramine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11860 +CH$NAME: 2,4,6-trinitrophenylmethylnitramine +CH$NAME: Nitramine +CH$NAME: N-methyl-N-(2,4,6-trinitrophenyl)nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N5O8 +CH$EXACT_MASS: 287.01381212 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 +CH$LINK: CHEBI 25543 +CH$LINK: PUBCHEM CID:10178 +CH$LINK: INCHIKEY AGUIVNYEYSCPNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.299 min +MS$FOCUSED_ION: BASE_PEAK 318.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxu-9300000000-ab9b819ad32f2d62c697 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.33 + 63.0115 C4HN- 1 63.0114 1.62 + 64.0066 C3N2- 1 64.0067 -1.93 + 64.0194 C4H2N- 1 64.0193 1.24 + 65.0146 C3HN2- 1 65.0145 1.63 + 65.9985 C3NO- 1 65.9985 -1.17 + 74.0035 C5N- 1 74.0036 -2.01 + 76.0193 C5H2N- 1 76.0193 0.39 + 77.0146 C4HN2- 1 77.0145 0.83 + 88.0067 C5N2- 1 88.0067 -0.09 + 89.0145 C5HN2- 1 89.0145 -0.15 + 89.9986 C5NO- 1 89.9985 0.95 + 90.0223 C5H2N2- 1 90.0223 -0.47 + 91.0301 C5H3N2- 1 91.0302 -1.12 + 92.0253 C4H2N3- 1 92.0254 -1.39 + 101.0144 C6HN2- 1 101.0145 -1.09 + 106.0174 C5H2N2O- 1 106.0173 0.89 + 107.0128 C4HN3O- 1 107.0125 3.05 + 117.0092 C6HN2O- 1 117.0094 -1.63 + 118.0174 C6H2N2O- 1 118.0173 1.5 + 119.0251 C6H3N2O- 1 119.0251 0.47 + 120.0091 C6H2NO2- 1 120.0091 0.33 + 129.0096 C7HN2O- 1 129.0094 1.18 + 145.0045 C7HN2O2- 1 145.0044 1.06 + 147.0204 C7H3N2O2- 1 147.02 2.54 + 159.0071 C7HN3O2- 1 159.0074 -2.08 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 50.0036 136432.9 999 + 63.0115 23486.1 171 + 64.0066 41520.2 304 + 64.0194 7517.8 55 + 65.0146 35222.3 257 + 65.9985 92321.4 676 + 74.0035 13025.6 95 + 76.0193 35972.7 263 + 77.0146 14050.7 102 + 88.0067 19101.2 139 + 89.0145 27168.8 198 + 89.9986 19873.5 145 + 90.0223 28138.7 206 + 91.0301 43430.9 318 + 92.0253 7889.6 57 + 101.0144 14333 104 + 106.0174 11708.3 85 + 107.0128 15471.2 113 + 117.0092 12415.2 90 + 118.0174 6304 46 + 119.0251 9792.1 71 + 120.0091 17029.5 124 + 129.0096 25985.8 190 + 145.0045 16891.6 123 + 147.0204 8356.8 61 + 159.0071 43594.3 319 +// diff --git a/Eawag/MSBNK-Eawag-EQ01186056.txt b/Eawag/MSBNK-Eawag-EQ01186056.txt new file mode 100644 index 00000000000..d0982d3e767 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01186056.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01186056 +RECORD_TITLE: 2,4,6-trinitrophenylmethylnitramine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11860 +CH$NAME: 2,4,6-trinitrophenylmethylnitramine +CH$NAME: Nitramine +CH$NAME: N-methyl-N-(2,4,6-trinitrophenyl)nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N5O8 +CH$EXACT_MASS: 287.01381212 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 +CH$LINK: CHEBI 25543 +CH$LINK: PUBCHEM CID:10178 +CH$LINK: INCHIKEY AGUIVNYEYSCPNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.299 min +MS$FOCUSED_ION: BASE_PEAK 318.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0wmi-9100000000-218eb004dd0ebaac9130 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.33 + 62.0037 C4N- 1 62.0036 1.59 + 63.0114 C4HN- 1 63.0114 -0.2 + 64.0066 C3N2- 1 64.0067 -1.22 + 64.0194 C4H2N- 1 64.0193 1.36 + 65.0143 C3HN2- 1 65.0145 -3.41 + 65.9985 C3NO- 1 65.9985 -0.13 + 74.0038 C5N- 1 74.0036 1.81 + 76.0193 C5H2N- 1 76.0193 0.09 + 88.0065 C5N2- 1 88.0067 -1.91 + 89.0143 C5HN2- 1 89.0145 -2.64 + 89.9986 C5NO- 1 89.9985 0.53 + 90.0224 C5H2N2- 1 90.0223 0.04 + 91.0302 C5H3N2- 1 91.0302 0.14 + 101.0146 C6HN2- 1 101.0145 0.72 + 107.0125 C4HN3O- 1 107.0125 0.06 + 117.0098 C6HN2O- 1 117.0094 2.87 + 120.009 C6H2NO2- 1 120.0091 -0.95 + 129.0099 C7HN2O- 1 129.0094 3.43 + 145.0044 C7HN2O2- 1 145.0044 0.12 + 159.0074 C7HN3O2- 1 159.0074 -0.26 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 50.0036 152148 999 + 62.0037 6963 45 + 63.0114 31369.3 205 + 64.0066 56699 372 + 64.0194 14776.1 97 + 65.0143 36797.5 241 + 65.9985 83993 551 + 74.0038 26257.5 172 + 76.0193 25360.7 166 + 88.0065 22943.9 150 + 89.0143 30734.5 201 + 89.9986 25493.7 167 + 90.0224 23564.3 154 + 91.0302 34723.6 227 + 101.0146 18599.1 122 + 107.0125 12839.4 84 + 117.0098 8102.4 53 + 120.009 13715.6 90 + 129.0099 11897.1 78 + 145.0044 9543.9 62 + 159.0074 8874.9 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ01186057.txt b/Eawag/MSBNK-Eawag-EQ01186057.txt new file mode 100644 index 00000000000..e6c61e79068 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01186057.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01186057 +RECORD_TITLE: 2,4,6-trinitrophenylmethylnitramine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11860 +CH$NAME: 2,4,6-trinitrophenylmethylnitramine +CH$NAME: Nitramine +CH$NAME: N-methyl-N-(2,4,6-trinitrophenyl)nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N5O8 +CH$EXACT_MASS: 287.01381212 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 +CH$LINK: CHEBI 25543 +CH$LINK: PUBCHEM CID:10178 +CH$LINK: INCHIKEY AGUIVNYEYSCPNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.299 min +MS$FOCUSED_ION: BASE_PEAK 318.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-9000000000-f1cf6f0fa1a18c4040cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.1 + 62.0036 C4N- 1 62.0036 -0.56 + 63.0115 C4HN- 1 63.0114 1.01 + 64.0067 C3N2- 1 64.0067 -0.03 + 64.0194 C4H2N- 1 64.0193 2.07 + 65.0146 C3HN2- 1 65.0145 1.16 + 65.9985 C3NO- 1 65.9985 -0.01 + 74.0036 C5N- 1 74.0036 -0.36 + 76.0193 C5H2N- 1 76.0193 0.69 + 88.0068 C5N2- 1 88.0067 1.74 + 89.0144 C5HN2- 1 89.0145 -1.18 + 89.9986 C5NO- 1 89.9985 0.44 + 90.0223 C5H2N2- 1 90.0223 -0.72 + 91.0301 C5H3N2- 1 91.0302 -0.36 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 50.0036 149685.5 999 + 62.0036 13364.1 89 + 63.0115 41631.9 277 + 64.0067 32500.3 216 + 64.0194 8590.5 57 + 65.0146 25241.4 168 + 65.9985 74834.5 499 + 74.0036 28722.8 191 + 76.0193 9238.6 61 + 88.0068 15543.6 103 + 89.0144 18915.8 126 + 89.9986 33119.6 221 + 90.0223 6839.5 45 + 91.0301 11336.7 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ01186058.txt b/Eawag/MSBNK-Eawag-EQ01186058.txt new file mode 100644 index 00000000000..47d8c6604d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01186058.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01186058 +RECORD_TITLE: 2,4,6-trinitrophenylmethylnitramine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.01.05 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11860 +CH$NAME: 2,4,6-trinitrophenylmethylnitramine +CH$NAME: Nitramine +CH$NAME: N-methyl-N-(2,4,6-trinitrophenyl)nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5N5O8 +CH$EXACT_MASS: 287.01381212 +CH$SMILES: O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)N(N(=O)=O)C)N(=O)=O +CH$IUPAC: InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3 +CH$LINK: CHEBI 25543 +CH$LINK: PUBCHEM CID:10178 +CH$LINK: INCHIKEY AGUIVNYEYSCPNI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge Phenyl 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.299 min +MS$FOCUSED_ION: BASE_PEAK 318.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.0065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0w29-9000000000-9491493e40b8fb16dff1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.17 + 62.0036 C4N- 1 62.0036 -0.25 + 63.0113 C4HN- 1 63.0114 -1.96 + 64.0066 C3N2- 1 64.0067 -1.34 + 64.0194 C4H2N- 1 64.0193 2.43 + 65.0146 C3HN2- 1 65.0145 1.75 + 65.9986 C3NO- 1 65.9985 0.22 + 74.0036 C5N- 1 74.0036 -0.05 + 88.0071 C5N2- 1 88.0067 4.08 + 89.0144 C5HN2- 1 89.0145 -1.86 + 89.9987 C5NO- 1 89.9985 1.71 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0036 140198.7 999 + 62.0036 25540.8 181 + 63.0113 27126.4 193 + 64.0066 28954.5 206 + 64.0194 11448.9 81 + 65.0146 13949.6 99 + 65.9986 46710.7 332 + 74.0036 22402.2 159 + 88.0071 8521.2 60 + 89.0144 13274 94 + 89.9987 16757.6 119 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188001.txt b/Eawag/MSBNK-Eawag-EQ01188001.txt new file mode 100644 index 00000000000..96003475740 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188001.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01188001 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-9006099a7206b012db96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 216.113 C12H14N3O+ 1 216.1131 -0.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 216.113 663671424 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188002.txt b/Eawag/MSBNK-Eawag-EQ01188002.txt new file mode 100644 index 00000000000..a3fd3fc7b83 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188002.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01188002 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-9006099a7206b012db96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 216.113 C12H14N3O+ 1 216.1131 -0.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 216.113 566076096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188003.txt b/Eawag/MSBNK-Eawag-EQ01188003.txt new file mode 100644 index 00000000000..6c59414cfff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188003.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01188003 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-bd521b45d155dccc5d9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0651 C5H8N+ 1 82.0651 0.22 + 107.0602 C6H7N2+ 1 107.0604 -1.31 + 188.1177 C11H14N3+ 1 188.1182 -2.81 + 198.1019 C12H12N3+ 1 198.1026 -3.25 + 199.0862 C12H11N2O+ 1 199.0866 -1.73 + 216.113 C12H14N3O+ 1 216.1131 -0.62 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 82.0651 4208554 8 + 107.0602 3982330.2 8 + 188.1177 1776534.4 3 + 198.1019 899956.9 1 + 199.0862 3250723.5 6 + 216.113 485752160 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188004.txt b/Eawag/MSBNK-Eawag-EQ01188004.txt new file mode 100644 index 00000000000..cef996a8a36 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188004.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01188004 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1390000000-f28fd7524b79a8bf6ca9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.09 + 80.0494 C5H6N+ 1 80.0495 -1.56 + 82.0651 C5H8N+ 1 82.0651 -0.89 + 83.0602 C4H7N2+ 1 83.0604 -1.61 + 92.0495 C6H6N+ 1 92.0495 0.15 + 95.0606 C5H7N2+ 1 95.0604 2.07 + 107.0603 C6H7N2+ 1 107.0604 -0.95 + 108.0443 C6H6NO+ 1 108.0444 -1.23 + 109.0522 C6H7NO+ 1 109.0522 0.12 + 109.0758 C6H9N2+ 1 109.076 -1.89 + 110.0599 C6H8NO+ 1 110.06 -1.32 + 123.0792 C6H9N3+ 1 123.0791 0.75 + 125.0708 C6H9N2O+ 1 125.0709 -1.2 + 133.0756 C8H9N2+ 1 133.076 -3.1 + 134.06 C8H8NO+ 1 134.06 -0.06 + 135.0551 C7H7N2O+ 1 135.0553 -1.26 + 158.0598 C10H8NO+ 1 158.06 -1.42 + 159.0548 C9H7N2O+ 1 159.0553 -2.82 + 171.0922 C11H11N2+ 1 171.0917 3.19 + 175.0863 C10H11N2O+ 1 175.0866 -1.58 + 184.0635 C11H8N2O+ 1 184.0631 2.33 + 188.1182 C11H14N3+ 1 188.1182 -0.3 + 198.0788 C12H10N2O+ 1 198.0788 0.4 + 198.1024 C12H12N3+ 1 198.1026 -0.63 + 199.0865 C12H11N2O+ 1 199.0866 -0.27 + 216.1129 C12H14N3O+ 1 216.1131 -0.9 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 58.0649 1788935.4 6 + 80.0494 2966814.5 10 + 82.0651 27010640 97 + 83.0602 2393296.8 8 + 92.0495 1443164.1 5 + 95.0606 1856178.9 6 + 107.0603 28384080 102 + 108.0443 2434579 8 + 109.0522 7853830 28 + 109.0758 2178766.5 7 + 110.0599 1836827.9 6 + 123.0792 1141070 4 + 125.0708 7296364.5 26 + 133.0756 1377278 4 + 134.06 2337643.5 8 + 135.0551 3418032.5 12 + 158.0598 1731189.2 6 + 159.0548 6896294.5 24 + 171.0922 4297118.5 15 + 175.0863 3522898.8 12 + 184.0635 1944293.5 7 + 188.1182 9642397 34 + 198.0788 2859577 10 + 198.1024 5023766 18 + 199.0865 21335278 76 + 216.1129 277336928 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188005.txt b/Eawag/MSBNK-Eawag-EQ01188005.txt new file mode 100644 index 00000000000..d1736cd83c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188005.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ01188005 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-067i-3930000000-e420b44547555689a236 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.32 + 58.0651 C3H8N+ 1 58.0651 -0.86 + 65.0385 C5H5+ 1 65.0386 -1.89 + 66.0339 C4H4N+ 1 66.0338 0.68 + 67.0291 C3H3N2+ 1 67.0291 0.69 + 67.0415 C4H5N+ 1 67.0417 -2.2 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 81.0334 C5H5O+ 1 81.0335 -1.1 + 82.0651 C5H8N+ 1 82.0651 -0.89 + 83.0602 C4H7N2+ 1 83.0604 -2.07 + 92.0495 C6H6N+ 1 92.0495 -0.19 + 95.0602 C5H7N2+ 1 95.0604 -1.38 + 107.0603 C6H7N2+ 1 107.0604 -0.88 + 108.0445 C6H6NO+ 1 108.0444 0.67 + 109.0522 C6H7NO+ 1 109.0522 -0.44 + 109.076 C6H9N2+ 1 109.076 -0.63 + 110.0599 C6H8NO+ 1 110.06 -0.83 + 123.0788 C6H9N3+ 1 123.0791 -2.6 + 125.0708 C6H9N2O+ 1 125.0709 -1.26 + 133.0756 C8H9N2+ 1 133.076 -3.44 + 134.0473 C7H6N2O+ 1 134.0475 -1.17 + 134.0602 C8H8NO+ 1 134.06 1.08 + 135.0554 C7H7N2O+ 1 135.0553 1.11 + 144.0805 C10H10N+ 1 144.0808 -1.86 + 147.0917 C9H11N2+ 1 147.0917 0.01 + 154.0647 C11H8N+ 1 154.0651 -2.58 + 156.0677 C10H8N2+ 1 156.0682 -3.17 + 158.0596 C10H8NO+ 1 158.06 -2.58 + 159.0551 C9H7N2O+ 1 159.0553 -1.28 + 171.0917 C11H11N2+ 1 171.0917 0.07 + 172.0755 C11H10NO+ 1 172.0757 -1.31 + 174.1031 C10H12N3+ 2 174.1026 3.28 + 175.0863 C10H11N2O+ 1 175.0866 -1.84 + 181.0758 C12H9N2+ 1 181.076 -1.01 + 184.0625 C11H8N2O+ 1 184.0631 -3.39 + 188.1183 C11H14N3+ 1 188.1182 0.27 + 198.0786 C12H10N2O+ 1 198.0788 -0.67 + 198.1025 C12H12N3+ 1 198.1026 -0.55 + 199.0865 C12H11N2O+ 1 199.0866 -0.35 + 216.113 C12H14N3O+ 1 216.1131 -0.83 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 53.0385 2923130.8 34 + 58.0651 1780552.5 20 + 65.0385 2630952 30 + 66.0339 4502231.5 52 + 67.0291 1012708.3 11 + 67.0415 1937341.4 22 + 80.0494 18648702 217 + 81.0334 1033103.6 12 + 82.0651 45586420 532 + 83.0602 6197624 72 + 92.0495 3968545 46 + 95.0602 2901682.8 33 + 107.0603 44456136 519 + 108.0445 6758325.5 78 + 109.0522 22332492 260 + 109.076 3505560.8 40 + 110.0599 4148000.2 48 + 123.0788 2254535.5 26 + 125.0708 8742986 102 + 133.0756 1585270.9 18 + 134.0473 3303171.5 38 + 134.0602 3730895.5 43 + 135.0554 6060329.5 70 + 144.0805 1742747.6 20 + 147.0917 2149349.8 25 + 154.0647 1546307 18 + 156.0677 2808640.5 32 + 158.0596 5148196 60 + 159.0551 12620434 147 + 171.0917 8797718 102 + 172.0755 2420951.2 28 + 174.1031 4640059.5 54 + 175.0863 2916695 34 + 181.0758 2123067.8 24 + 184.0625 8839399 103 + 188.1183 8439827 98 + 198.0786 9542052 111 + 198.1025 6613844 77 + 199.0865 28633354 334 + 216.113 85490168 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188006.txt b/Eawag/MSBNK-Eawag-EQ01188006.txt new file mode 100644 index 00000000000..49d3e1506bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188006.txt @@ -0,0 +1,141 @@ +ACCESSION: MSBNK-Eawag-EQ01188006 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-5900000000-676d15b327efd41f3b53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.03 + 55.0543 C4H7+ 1 55.0542 1.46 + 58.0652 C3H8N+ 1 58.0651 1.31 + 65.0385 C5H5+ 1 65.0386 -0.48 + 66.0338 C4H4N+ 1 66.0338 -0.71 + 67.0289 C3H3N2+ 1 67.0291 -1.93 + 67.0415 C4H5N+ 1 67.0417 -1.51 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 81.0334 C5H5O+ 1 81.0335 -0.72 + 82.0651 C5H8N+ 1 82.0651 -0.06 + 83.0603 C4H7N2+ 1 83.0604 -0.32 + 92.0496 C6H6N+ 1 92.0495 1.89 + 94.0413 C6H6O+ 1 94.0413 -0.57 + 95.0607 C5H7N2+ 1 95.0604 3.52 + 103.0542 C8H7+ 1 103.0542 0.06 + 107.0604 C6H7N2+ 1 107.0604 -0.1 + 108.0443 C6H6NO+ 1 108.0444 -1.09 + 109.0521 C6H7NO+ 1 109.0522 -0.65 + 109.0757 C6H9N2+ 1 109.076 -3.22 + 110.0601 C6H8NO+ 1 110.06 0.21 + 121.0394 C6H5N2O+ 1 121.0396 -1.87 + 123.0793 C6H9N3+ 1 123.0791 1.8 + 125.071 C6H9N2O+ 1 125.0709 0.57 + 130.0649 C9H8N+ 1 130.0651 -1.48 + 132.0446 C8H6NO+ 1 132.0444 1.76 + 134.0475 C7H6N2O+ 1 134.0475 0.31 + 134.0604 C8H8NO+ 1 134.06 2.68 + 135.0556 C7H7N2O+ 1 135.0553 2.13 + 144.0809 C10H10N+ 1 144.0808 0.68 + 147.0554 C8H7N2O+ 1 147.0553 0.69 + 147.092 C9H11N2+ 1 147.0917 1.87 + 154.0651 C11H8N+ 1 154.0651 -0.4 + 155.0607 C10H7N2+ 1 155.0604 2 + 156.0681 C10H8N2+ 1 156.0682 -0.34 + 158.0598 C10H8NO+ 1 158.06 -1.71 + 159.0547 C9H7N2O+ 1 159.0553 -3.49 + 169.0755 C11H9N2+ 1 169.076 -2.85 + 170.0839 C11H10N2+ 1 170.0838 0.05 + 171.0914 C11H11N2+ 1 171.0917 -1.9 + 172.0755 C11H10NO+ 1 172.0757 -1.4 + 174.1033 C10H12N3+ 2 174.1026 3.89 + 175.0872 C10H11N2O+ 1 175.0866 3.65 + 181.0765 C12H9N2+ 1 181.076 2.53 + 184.0629 C11H8N2O+ 1 184.0631 -1.32 + 188.1184 C11H14N3+ 1 188.1182 0.84 + 197.071 C12H9N2O+ 1 197.0709 0.24 + 198.079 C12H10N2O+ 1 198.0788 1.1 + 198.1028 C12H12N3+ 1 198.1026 0.91 + 199.0868 C12H11N2O+ 1 199.0866 1.18 + 216.1133 C12H14N3O+ 1 216.1131 0.79 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 53.0386 7200178.5 175 + 55.0543 1833493.8 44 + 58.0652 1316913.9 32 + 65.0385 9784285 238 + 66.0338 6563746 160 + 67.0289 3798953.8 92 + 67.0415 6270799 152 + 80.0495 24781590 604 + 81.0334 3893665.5 94 + 82.0651 40961784 999 + 83.0603 6221923 151 + 92.0496 3177752 77 + 94.0413 1496951 36 + 95.0607 1797610.9 43 + 103.0542 1268669.1 30 + 107.0604 28838258 703 + 108.0443 9949083 242 + 109.0521 32159642 784 + 109.0757 1876554.8 45 + 110.0601 3212816.2 78 + 121.0394 3754960.2 91 + 123.0793 2714951 66 + 125.071 5168487.5 126 + 130.0649 1526211.9 37 + 132.0446 1607178.9 39 + 134.0475 4839268 118 + 134.0604 2730279.2 66 + 135.0556 5878057.5 143 + 144.0809 2427797.2 59 + 147.0554 1739287.1 42 + 147.092 2019472.5 49 + 154.0651 2656643.8 64 + 155.0607 1502518.1 36 + 156.0681 5552267.5 135 + 158.0598 2962452.5 72 + 159.0547 8247782 201 + 169.0755 2031361.8 49 + 170.0839 2695122.8 65 + 171.0914 5065555.5 123 + 172.0755 926336.1 22 + 174.1033 1397794.9 34 + 175.0872 1469671.6 35 + 181.0765 1919373.1 46 + 184.0629 10760918 262 + 188.1184 2229321.5 54 + 197.071 4631538.5 112 + 198.079 10998457 268 + 198.1028 4509228.5 109 + 199.0868 10730791 261 + 216.1133 12643700 308 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188007.txt b/Eawag/MSBNK-Eawag-EQ01188007.txt new file mode 100644 index 00000000000..8749a7f138c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188007.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01188007 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05o0-9400000000-a8ed06afe594c84a34b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.39 + 55.0542 C4H7+ 1 55.0542 0.29 + 56.0495 C3H6N+ 1 56.0495 0.98 + 63.0231 C5H3+ 1 63.0229 2.84 + 65.0386 C5H5+ 1 65.0386 0.11 + 66.0338 C4H4N+ 1 66.0338 0.22 + 67.0291 C3H3N2+ 1 67.0291 -0.22 + 67.0416 C4H5N+ 1 67.0417 -1.06 + 77.0385 C6H5+ 1 77.0386 -1.31 + 79.0418 C5H5N+ 1 79.0417 2.1 + 80.0495 C5H6N+ 1 80.0495 0.06 + 81.0334 C5H5O+ 1 81.0335 -0.63 + 81.0574 C5H7N+ 1 81.0573 1.18 + 82.0651 C5H8N+ 1 82.0651 -0.52 + 83.0607 C4H7N2+ 1 83.0604 3.63 + 92.0497 C6H6N+ 1 92.0495 2.96 + 94.0415 C6H6O+ 1 94.0413 1.63 + 95.0608 C5H7N2+ 1 95.0604 4 + 103.0542 C8H7+ 1 103.0542 -0.31 + 107.0605 C6H7N2+ 1 107.0604 1.25 + 108.0443 C6H6NO+ 1 108.0444 -0.95 + 109.0522 C6H7NO+ 1 109.0522 -0.02 + 119.0364 C7H5NO+ 1 119.0366 -1.25 + 121.0399 C6H5N2O+ 1 121.0396 2.54 + 130.0649 C9H8N+ 1 130.0651 -1.48 + 134.0477 C7H6N2O+ 1 134.0475 1.56 + 135.0557 C7H7N2O+ 1 135.0553 3.37 + 146.0842 C9H10N2+ 1 146.0838 2.5 + 154.0652 C11H8N+ 1 154.0651 0.4 + 155.0605 C10H7N2+ 1 155.0604 0.63 + 156.0682 C10H8N2+ 1 156.0682 0.05 + 184.063 C11H8N2O+ 1 184.0631 -0.82 + 197.0714 C12H9N2O+ 1 197.0709 2.1 + 198.0791 C12H10N2O+ 1 198.0788 1.79 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 53.0386 17496834 630 + 55.0542 2874723.2 103 + 56.0495 1683722.6 60 + 63.0231 762668.1 27 + 65.0386 23622640 851 + 66.0338 5413104.5 195 + 67.0291 9244017 333 + 67.0416 11863262 427 + 77.0385 1921380.6 69 + 79.0418 914465.4 32 + 80.0495 27730580 999 + 81.0334 9455908 340 + 81.0574 3234752.2 116 + 82.0651 15239695 549 + 83.0607 2178593.8 78 + 92.0497 1883200.6 67 + 94.0415 1380741 49 + 95.0608 1847830 66 + 103.0542 1880365 67 + 107.0605 3209625.8 115 + 108.0443 7377202 265 + 109.0522 22188590 799 + 119.0364 1784215.4 64 + 121.0399 2481424 89 + 130.0649 1712694.4 61 + 134.0477 2084656.2 75 + 135.0557 1283921.4 46 + 146.0842 977354.3 35 + 154.0652 2001739.1 72 + 155.0605 7921124.5 285 + 156.0682 4032309 145 + 184.063 3711260.8 133 + 197.0714 6008519.5 216 + 198.0791 3133471 112 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188008.txt b/Eawag/MSBNK-Eawag-EQ01188008.txt new file mode 100644 index 00000000000..ea7f517ecaf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188008.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01188008 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-9200000000-1be272e368ccb1ce681b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 3.01 + 53.0385 C4H5+ 1 53.0386 -0.53 + 54.0338 C3H4N+ 1 54.0338 -1.02 + 55.0542 C4H7+ 1 55.0542 0.08 + 63.023 C5H3+ 1 63.0229 1.33 + 65.0386 C5H5+ 1 65.0386 0.11 + 66.0339 C4H4N+ 1 66.0338 1.72 + 67.0291 C3H3N2+ 1 67.0291 0.01 + 67.0416 C4H5N+ 1 67.0417 -0.26 + 78.034 C5H4N+ 1 78.0338 2.54 + 79.042 C5H5N+ 1 79.0417 4.42 + 80.0494 C5H6N+ 1 80.0495 -0.51 + 81.0336 C5H5O+ 1 81.0335 1.54 + 81.0573 C5H7N+ 1 81.0573 0.15 + 82.065 C5H8N+ 1 82.0651 -1.17 + 89.0385 C7H5+ 1 89.0386 -1.41 + 95.049 C6H7O+ 1 95.0491 -1.51 + 102.0467 C8H6+ 1 102.0464 2.81 + 105.0449 C6H5N2+ 1 105.0447 1.46 + 108.0444 C6H6NO+ 1 108.0444 0.25 + 109.0521 C6H7NO+ 1 109.0522 -1.14 + 115.0543 C9H7+ 1 115.0542 0.88 + 128.0496 C9H6N+ 1 128.0495 1.33 + 155.0609 C10H7N2+ 1 155.0604 3.28 + 169.0766 C11H9N2+ 1 169.076 3.29 + 197.0705 C12H9N2O+ 1 197.0709 -2.08 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 51.0231 2107888.2 80 + 53.0385 20029768 760 + 54.0338 959493.3 36 + 55.0542 1953660.5 74 + 63.023 2964628.8 112 + 65.0386 22909684 869 + 66.0339 3218367 122 + 67.0291 10642559 403 + 67.0416 10217349 387 + 78.034 1532095.1 58 + 79.042 1065169.6 40 + 80.0494 26318346 999 + 81.0336 8106465.5 307 + 81.0573 2368640 89 + 82.065 3745910.5 142 + 89.0385 846497.2 32 + 95.049 1192016.5 45 + 102.0467 2255315.8 85 + 105.0449 2077770.4 78 + 108.0444 5774256 219 + 109.0521 8695343 330 + 115.0543 2139724 81 + 128.0496 1874416.6 71 + 155.0609 5735152.5 217 + 169.0766 2937890.8 111 + 197.0705 1679180.2 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188009.txt b/Eawag/MSBNK-Eawag-EQ01188009.txt new file mode 100644 index 00000000000..a482c0b76d8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188009.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01188009 +RECORD_TITLE: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11880 +CH$NAME: Pyrimethanil TP - SN 614276 (4`-Hydroxy-pyrimethanil) +CH$NAME: 4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O +CH$EXACT_MASS: 215.105862047 +CH$SMILES: CC1=CC(=NC(=N1)NC2=CC=C(C=C2)O)C +CH$IUPAC: InChI=1S/C12H13N3O/c1-8-7-9(2)14-12(13-8)15-10-3-5-11(16)6-4-10/h3-7,16H,1-2H3,(H,13,14,15) +CH$LINK: PUBCHEM CID:741703 +CH$LINK: INCHIKEY NUWWAHKTVOVTNC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.488 min +MS$FOCUSED_ION: BASE_PEAK 216.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gc0-9100000000-b9a3a26f768ddd784b53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.26 + 53.0386 C4H5+ 1 53.0386 -0.1 + 63.0229 C5H3+ 1 63.0229 -0.79 + 65.0386 C5H5+ 1 65.0386 -0.24 + 66.034 C4H4N+ 1 66.0338 2.76 + 66.0465 C5H6+ 1 66.0464 1.68 + 67.0291 C3H3N2+ 1 67.0291 0.35 + 67.0416 C4H5N+ 1 67.0417 -1.06 + 68.0131 C3H2NO+ 1 68.0131 0.07 + 77.0385 C6H5+ 1 77.0386 -0.91 + 78.034 C5H4N+ 1 78.0338 2.15 + 80.0495 C5H6N+ 1 80.0495 0.06 + 81.0335 C5H5O+ 1 81.0335 0.22 + 81.0574 C5H7N+ 1 81.0573 1.28 + 89.0385 C7H5+ 1 89.0386 -0.73 + 95.0493 C6H7O+ 1 95.0491 1.22 + 102.0464 C8H6+ 1 102.0464 -0.33 + 105.0449 C6H5N2+ 1 105.0447 1.31 + 108.0447 C6H6NO+ 1 108.0444 2.86 + 109.0526 C6H7NO+ 1 109.0522 3.97 + 115.0541 C9H7+ 1 115.0542 -1.44 + 129.0449 C8H5N2+ 1 129.0447 1.35 + 155.0603 C10H7N2+ 1 155.0604 -0.36 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.023 4173642.5 176 + 53.0386 17489946 738 + 63.0229 4755192.5 200 + 65.0386 15314847 646 + 66.034 1585845 66 + 66.0465 1190223.4 50 + 67.0291 10123598 427 + 67.0416 7234507 305 + 68.0131 864510.6 36 + 77.0385 3512364.5 148 + 78.034 1927097.4 81 + 80.0495 23664414 999 + 81.0335 7662584 323 + 81.0574 1451665.9 61 + 89.0385 1495416.5 63 + 95.0493 1227530.2 51 + 102.0464 1793244.2 75 + 105.0449 2366007.2 99 + 108.0447 3460530.2 146 + 109.0526 1672354.5 70 + 115.0541 1012268.9 42 + 129.0449 1715892.9 72 + 155.0603 2412665 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188101.txt b/Eawag/MSBNK-Eawag-EQ01188101.txt new file mode 100644 index 00000000000..dcbee0a48fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188101.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01188101 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-6d712c1d3138db52d351 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 232.1078 C12H14N3O2+ 1 232.1081 -1.24 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 232.1078 565267136 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188102.txt b/Eawag/MSBNK-Eawag-EQ01188102.txt new file mode 100644 index 00000000000..56a08a887e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188102.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01188102 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-bbc82eee312e9dd8c524 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0493 C5H6N+ 1 80.0495 -2.51 + 83.0602 C4H7N2+ 1 83.0604 -2.07 + 95.0602 C5H7N2+ 1 95.0604 -2.1 + 113.0706 C5H9N2O+ 1 113.0709 -3.17 + 114.055 C5H8NO2+ 1 114.055 0 + 144.0554 C8H6N3+ 1 144.0556 -1.51 + 185.0943 C11H11N3+ 1 185.0947 -2.65 + 186.1022 C11H12N3+ 1 186.1026 -1.8 + 196.0867 C12H10N3+ 1 196.0869 -1.13 + 214.0971 C12H12N3O+ 1 214.0975 -1.86 + 232.1078 C12H14N3O2+ 1 232.1081 -1.24 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 80.0493 1086481.5 2 + 83.0602 1069223 2 + 95.0602 1199158.1 2 + 113.0706 1708066.5 3 + 114.055 1010082.8 2 + 144.0554 1497104.4 3 + 185.0943 3663200.2 8 + 186.1022 3495651.2 7 + 196.0867 33341702 75 + 214.0971 23747370 53 + 232.1078 440127008 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188103.txt b/Eawag/MSBNK-Eawag-EQ01188103.txt new file mode 100644 index 00000000000..c8e82e8f142 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188103.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01188103 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001j-1980000000-c8663e6f7723c3752929 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.05 + 68.0495 C4H6N+ 1 68.0495 0.17 + 80.0494 C5H6N+ 1 80.0495 -1.18 + 81.0334 C5H5O+ 1 81.0335 -1.29 + 81.0573 C5H7N+ 1 81.0573 -0.04 + 83.0603 C4H7N2+ 1 83.0604 -0.32 + 95.0601 C5H7N2+ 1 95.0604 -2.58 + 96.0443 C5H6NO+ 1 96.0444 -1.21 + 113.0708 C5H9N2O+ 1 113.0709 -0.81 + 118.0654 C8H8N+ 1 118.0651 2.53 + 119.0605 C7H7N2+ 1 119.0604 1.01 + 144.0555 C8H6N3+ 1 144.0556 -0.55 + 169.0762 C11H9N2+ 1 169.076 1.3 + 181.0636 C11H7N3+ 1 181.0634 0.95 + 184.0869 C11H10N3+ 1 184.0869 -0.03 + 185.0945 C11H11N3+ 1 185.0947 -1.25 + 186.1023 C11H12N3+ 1 186.1026 -1.48 + 187.0864 C11H11N2O+ 1 187.0866 -1.26 + 196.0867 C12H10N3+ 1 196.0869 -1.13 + 214.0973 C12H12N3O+ 1 214.0975 -1 + 232.1079 C12H14N3O2+ 1 232.1081 -0.84 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 53.0386 978597.2 6 + 68.0495 1870660 12 + 80.0494 10202939 67 + 81.0334 2794722.2 18 + 81.0573 1634474.9 10 + 83.0603 3551819.5 23 + 95.0601 3546584 23 + 96.0443 2298816.5 15 + 113.0708 3890984 25 + 118.0654 2399045.2 15 + 119.0605 3158504 20 + 144.0555 23511896 154 + 169.0762 1837783.2 12 + 181.0636 2117717.5 13 + 184.0869 14462496 94 + 185.0945 34487044 226 + 186.1023 15307015 100 + 187.0864 3101137.8 20 + 196.0867 119115496 782 + 214.0973 55445960 364 + 232.1079 152091104 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188104.txt b/Eawag/MSBNK-Eawag-EQ01188104.txt new file mode 100644 index 00000000000..888c69413b3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188104.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ01188104 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001v-1900000000-067a6ea715cd96600848 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.11 + 56.0494 C3H6N+ 1 56.0495 -1.81 + 68.0493 C4H6N+ 1 68.0495 -2.4 + 69.0335 C4H5O+ 1 69.0335 -0.1 + 80.0494 C5H6N+ 1 80.0495 -1.46 + 81.0336 C5H5O+ 1 81.0335 1.54 + 81.0573 C5H7N+ 1 81.0573 0.24 + 83.0602 C4H7N2+ 1 83.0604 -2.07 + 84.0444 C4H6NO+ 1 84.0444 0.37 + 86.0599 C4H8NO+ 1 86.06 -1.22 + 92.0494 C6H6N+ 1 92.0495 -1.01 + 95.0604 C5H7N2+ 1 95.0604 0.15 + 96.0441 C5H6NO+ 1 96.0444 -2.88 + 114.0547 C5H8NO2+ 1 114.055 -2.48 + 118.065 C8H8N+ 1 118.0651 -1.41 + 119.0604 C7H7N2+ 1 119.0604 0.31 + 134.0712 C7H8N3+ 1 134.0713 -0.53 + 144.0555 C8H6N3+ 1 144.0556 -1.08 + 154.0651 C11H8N+ 1 154.0651 0.1 + 155.073 C11H9N+ 1 155.073 0.61 + 156.0552 C9H6N3+ 1 156.0556 -2.76 + 157.0638 C9H7N3+ 1 157.0634 2.52 + 158.0841 C10H10N2+ 1 158.0838 1.34 + 159.0913 C10H11N2+ 1 159.0917 -2.29 + 169.0761 C11H9N2+ 1 169.076 0.49 + 170.0713 C10H8N3+ 1 170.0713 0.07 + 171.0791 C10H9N3+ 1 171.0791 -0.1 + 181.0633 C11H7N3+ 1 181.0634 -0.57 + 184.0867 C11H10N3+ 1 184.0869 -1.02 + 185.0946 C11H11N3+ 1 185.0947 -0.84 + 186.1024 C11H12N3+ 1 186.1026 -1.07 + 187.0865 C11H11N2O+ 1 187.0866 -0.69 + 196.0867 C12H10N3+ 1 196.0869 -0.97 + 197.0949 C12H11N3+ 1 197.0947 0.6 + 214.0974 C12H12N3O+ 1 214.0975 -0.58 + 232.1079 C12H14N3O2+ 1 232.1081 -0.65 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 53.0385 8862933 89 + 56.0494 1066654 10 + 68.0493 7895328.5 79 + 69.0335 3368428.2 34 + 80.0494 7582566 76 + 81.0336 3671889.5 37 + 81.0573 2065401.9 20 + 83.0602 3198999 32 + 84.0444 4077612 41 + 86.0599 1212407.6 12 + 92.0494 2339941.5 23 + 95.0604 1893696 19 + 96.0441 4721472 47 + 114.0547 5571318 56 + 118.065 6432167.5 65 + 119.0604 9804726 99 + 134.0712 2585123.5 26 + 144.0555 73390400 742 + 154.0651 2800517.5 28 + 155.073 3545723.2 35 + 156.0552 6027201 61 + 157.0638 1534078 15 + 158.0841 1351136.8 13 + 159.0913 4198546 42 + 169.0761 8538890 86 + 170.0713 3587371.2 36 + 171.0791 3591917 36 + 181.0633 17281594 174 + 184.0867 64044024 648 + 185.0946 49034508 496 + 186.1024 17734622 179 + 187.0865 6581759.5 66 + 196.0867 98686056 999 + 197.0949 1613515.4 16 + 214.0974 20109250 203 + 232.1079 18984302 192 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188105.txt b/Eawag/MSBNK-Eawag-EQ01188105.txt new file mode 100644 index 00000000000..2a9eff598af --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188105.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ01188105 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001l-1900000000-4ce1c8f7debafea2546c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.11 + 56.0493 C3H6N+ 1 56.0495 -2.96 + 68.0494 C4H6N+ 1 68.0495 -1.84 + 69.0334 C4H5O+ 1 69.0335 -0.88 + 77.0386 C6H5+ 1 77.0386 0.57 + 80.0496 C5H6N+ 1 80.0495 2.16 + 81.0337 C5H5O+ 1 81.0335 2.19 + 83.0603 C4H7N2+ 1 83.0604 -1.06 + 84.0445 C4H6NO+ 1 84.0444 0.74 + 86.0601 C4H8NO+ 1 86.06 0.99 + 91.0545 C7H7+ 1 91.0542 2.94 + 92.0494 C6H6N+ 1 92.0495 -0.43 + 93.0568 C6H7N+ 1 93.0573 -5 + 95.0603 C5H7N2+ 1 95.0604 -0.57 + 96.0444 C5H6NO+ 1 96.0444 -0.18 + 104.0495 C7H6N+ 1 104.0495 -0.04 + 114.0549 C5H8NO2+ 1 114.055 -0.61 + 119.0602 C7H7N2+ 1 119.0604 -1.36 + 129.057 C9H7N+ 1 129.0573 -2.45 + 130.0649 C9H8N+ 1 130.0651 -1.72 + 133.0635 C7H7N3+ 1 133.0634 0.13 + 134.0709 C7H8N3+ 1 134.0713 -2.81 + 142.0658 C10H8N+ 1 142.0651 4.84 + 143.0605 C9H7N2+ 1 143.0604 1 + 144.0555 C8H6N3+ 1 144.0556 -1.19 + 144.0805 C10H10N+ 1 144.0808 -2.18 + 154.065 C11H8N+ 1 154.0651 -0.99 + 155.0729 C11H9N+ 1 155.073 -0.08 + 156.0555 C9H6N3+ 1 156.0556 -0.71 + 156.0689 C10H8N2+ 1 156.0682 4.26 + 157.0627 C9H7N3+ 1 157.0634 -4.87 + 158.0838 C10H10N2+ 1 158.0838 -0.1 + 159.0916 C10H11N2+ 1 159.0917 -0.18 + 169.076 C11H9N2+ 1 169.076 0.13 + 170.071 C10H8N3+ 1 170.0713 -1.73 + 171.0794 C10H9N3+ 1 171.0791 1.51 + 181.0631 C11H7N3+ 1 181.0634 -1.67 + 184.0867 C11H10N3+ 1 184.0869 -1.35 + 185.0943 C11H11N3+ 1 185.0947 -2.16 + 186.1028 C11H12N3+ 1 186.1026 1.23 + 187.0871 C11H11N2O+ 1 187.0866 2.65 + 194.071 C12H8N3+ 1 194.0713 -1.56 + 196.0867 C12H10N3+ 1 196.0869 -1.28 + 197.0952 C12H11N3+ 1 197.0947 2.45 + 214.0974 C12H12N3O+ 1 214.0975 -0.36 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 53.0385 15805620 181 + 56.0493 4119333.8 47 + 68.0494 12552349 144 + 69.0334 2767296.5 31 + 77.0386 3035797.8 34 + 80.0496 2448879 28 + 81.0337 3039814.2 34 + 83.0603 2392095.2 27 + 84.0445 3319323.8 38 + 86.0601 1438201.6 16 + 91.0545 1721608.8 19 + 92.0494 5562587 63 + 93.0568 1114150 12 + 95.0603 1210975.1 13 + 96.0444 3480929.5 39 + 104.0495 1710342.2 19 + 114.0549 1274333.2 14 + 119.0602 12912275 148 + 129.057 1672723.4 19 + 130.0649 2928444 33 + 133.0635 2324291.8 26 + 134.0709 4381181.5 50 + 142.0658 1523328.8 17 + 143.0605 2575565.5 29 + 144.0555 71138336 816 + 144.0805 5552875.5 63 + 154.065 5899882.5 67 + 155.0729 4972884.5 57 + 156.0555 13006998 149 + 156.0689 2083370.9 23 + 157.0627 6522616 74 + 158.0838 2533894 29 + 159.0916 3568917.2 40 + 169.076 10983281 126 + 170.071 5679577.5 65 + 171.0794 2839727.2 32 + 181.0631 22869270 262 + 184.0867 87013888 999 + 185.0943 21172228 243 + 186.1028 7844663 90 + 187.0871 1458255.2 16 + 194.071 2085996 23 + 196.0867 28988242 332 + 197.0952 2247495.2 25 + 214.0974 2479139.2 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188106.txt b/Eawag/MSBNK-Eawag-EQ01188106.txt new file mode 100644 index 00000000000..336e8d19ea6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188106.txt @@ -0,0 +1,147 @@ +ACCESSION: MSBNK-Eawag-EQ01188106 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001l-2900000000-faf8fe18bfb4e5b052b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.11 + 55.0177 C3H3O+ 1 55.0178 -2.19 + 56.0494 C3H6N+ 1 56.0495 -1.94 + 65.0385 C5H5+ 1 65.0386 -1.65 + 68.0494 C4H6N+ 1 68.0495 -1.4 + 69.0332 C4H5O+ 1 69.0335 -4.08 + 77.0386 C6H5+ 1 77.0386 -0.22 + 78.034 C5H4N+ 1 78.0338 2.45 + 79.0289 C4H3N2+ 1 79.0291 -2.02 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156.0689 C10H8N2+ 1 156.0682 4.36 + 157.0633 C9H7N3+ 1 157.0634 -0.98 + 158.0838 C10H10N2+ 1 158.0838 -0.39 + 159.0917 C10H11N2+ 1 159.0917 0.2 + 168.069 C11H8N2+ 1 168.0682 4.57 + 169.076 C11H9N2+ 1 169.076 0.13 + 170.0708 C10H8N3+ 1 170.0713 -2.89 + 180.0558 C11H6N3+ 1 180.0556 1.19 + 181.0633 C11H7N3+ 1 181.0634 -0.65 + 184.0868 C11H10N3+ 1 184.0869 -0.85 + 185.0954 C11H11N3+ 1 185.0947 3.37 + 186.1028 C11H12N3+ 1 186.1026 1.48 + 194.0706 C12H8N3+ 1 194.0713 -3.29 + 196.087 C12H10N3+ 1 196.0869 0.27 + 197.0948 C12H11N3+ 1 197.0947 0.05 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 53.0385 20450718 271 + 55.0177 1489741.5 19 + 56.0494 5159282 68 + 65.0385 1878744.8 24 + 68.0494 17193026 228 + 69.0332 4077928 54 + 77.0386 6959383 92 + 78.034 1473808.6 19 + 79.0289 1189192.2 15 + 80.0492 1255075.6 16 + 81.0336 1263540.5 16 + 83.0602 1657740.4 22 + 84.0443 1473912 19 + 91.054 3351920 44 + 92.0495 11645272 154 + 93.0571 1476006.1 19 + 95.0491 2773562 36 + 96.0443 2390024.8 31 + 103.0414 1406262.1 18 + 104.0493 2581846.8 34 + 105.0448 2356371 31 + 115.0543 2411257.5 32 + 117.057 1937210.6 25 + 118.0524 3442410.2 45 + 118.0652 2482129.8 32 + 119.0603 8493364 112 + 129.0567 4706287 62 + 130.0651 2409840.8 32 + 132.0683 1364507.8 18 + 134.0712 3909220 51 + 142.0649 1450748.8 19 + 143.0602 1646622.1 21 + 144.0554 51693912 686 + 144.0803 4128635.5 54 + 145.0754 1712265.9 22 + 154.0652 7885245.5 104 + 155.0735 2643763 35 + 156.0553 14516072 192 + 156.0689 2052302.2 27 + 157.0633 7920906 105 + 158.0838 2282573.2 30 + 159.0917 2112930.8 28 + 168.069 1994320.6 26 + 169.076 8379555 111 + 170.0708 7294225 96 + 180.0558 3353979 44 + 181.0633 15485937 205 + 184.0868 75214424 999 + 185.0954 5311393.5 70 + 186.1028 2223365.8 29 + 194.0706 2101846.2 27 + 196.087 6845087 90 + 197.0948 1873873.8 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188107.txt b/Eawag/MSBNK-Eawag-EQ01188107.txt new file mode 100644 index 00000000000..e0fc1391a9f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188107.txt @@ -0,0 +1,141 @@ +ACCESSION: MSBNK-Eawag-EQ01188107 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lu-7900000000-cc99e917dc8e11519b08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.32 + 53.0385 C4H5+ 1 53.0386 -1.9 + 54.0338 C3H4N+ 1 54.0338 -1.16 + 55.0178 C3H3O+ 1 55.0178 -1.57 + 56.0494 C3H6N+ 1 56.0495 -1.81 + 65.0386 C5H5+ 1 65.0386 -0.01 + 66.0337 C4H4N+ 1 66.0338 -1.4 + 67.0418 C4H5N+ 1 67.0417 2.24 + 68.0494 C4H6N+ 1 68.0495 -0.61 + 69.0334 C4H5O+ 1 69.0335 -1.32 + 77.0384 C6H5+ 1 77.0386 -1.7 + 78.0339 C5H4N+ 1 78.0338 0.49 + 80.0494 C5H6N+ 1 80.0495 -1.27 + 90.0338 C6H4N+ 1 90.0338 -0.07 + 91.0416 C6H5N+ 1 91.0417 -0.8 + 91.0543 C7H7+ 1 91.0542 0.76 + 92.0493 C6H6N+ 1 92.0495 -1.59 + 93.0571 C6H7N+ 1 93.0573 -1.8 + 95.049 C6H7O+ 1 95.0491 -1.67 + 102.0465 C8H6+ 1 102.0464 1.16 + 103.0415 C7H5N+ 1 103.0417 -1.1 + 104.0497 C7H6N+ 1 104.0495 1.94 + 105.0444 C6H5N2+ 1 105.0447 -3.19 + 115.0543 C9H7+ 1 115.0542 0.35 + 117.0448 C7H5N2+ 1 117.0447 0.94 + 117.0577 C8H7N+ 1 117.0573 3.39 + 118.0524 C7H6N2+ 1 118.0525 -0.93 + 119.0598 C7H7N2+ 1 119.0604 -4.88 + 128.049 C9H6N+ 1 128.0495 -3.56 + 129.0444 C8H5N2+ 1 129.0447 -2.19 + 129.0572 C9H7N+ 1 129.0573 -1.03 + 130.0399 C7H4N3+ 1 130.04 -0.26 + 130.0526 C8H6N2+ 1 130.0525 0.18 + 130.065 C9H8N+ 1 130.0651 -0.66 + 133.0631 C7H7N3+ 1 133.0634 -2.39 + 134.0716 C7H8N3+ 1 134.0713 2.2 + 140.0496 C10H6N+ 1 140.0495 1.17 + 143.0603 C9H7N2+ 1 143.0604 -0.7 + 144.0555 C8H6N3+ 1 144.0556 -1.08 + 154.0653 C11H8N+ 1 154.0651 0.99 + 155.0603 C10H7N2+ 1 155.0604 -0.65 + 156.0554 C9H6N3+ 1 156.0556 -1.59 + 157.0762 C10H9N2+ 1 157.076 1.43 + 168.0684 C11H8N2+ 1 168.0682 0.94 + 169.076 C11H9N2+ 1 169.076 -0.32 + 170.0713 C10H8N3+ 1 170.0713 0.34 + 180.056 C11H6N3+ 1 180.0556 1.87 + 181.0643 C11H7N3+ 1 181.0634 4.57 + 183.0796 C11H9N3+ 1 183.0791 2.8 + 184.0866 C11H10N3+ 1 184.0869 -1.6 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 51.0229 3956131.2 105 + 53.0385 15443589 412 + 54.0338 1084834.2 28 + 55.0178 862938.8 23 + 56.0494 4768805 127 + 65.0386 9069734 242 + 66.0337 2503522 66 + 67.0418 2088758.8 55 + 68.0494 11838523 316 + 69.0334 2316444 61 + 77.0384 17088802 456 + 78.0339 1478722.6 39 + 80.0494 1510308.8 40 + 90.0338 4320960 115 + 91.0416 2395954.5 63 + 91.0543 3327478.5 88 + 92.0493 17902664 478 + 93.0571 1917644.6 51 + 95.049 6131111.5 163 + 102.0465 1179459 31 + 103.0415 3099583.5 82 + 104.0497 2345902.5 62 + 105.0444 5976004.5 159 + 115.0543 3568398.2 95 + 117.0448 2793305.2 74 + 117.0577 1711621.9 45 + 118.0524 6672041 178 + 119.0598 1999767.4 53 + 128.049 1529554.2 40 + 129.0444 2791664.8 74 + 129.0572 4620286.5 123 + 130.0399 2488663 66 + 130.0526 1541660.6 41 + 130.065 1910239.5 51 + 133.0631 2328835.2 62 + 134.0716 1031590.6 27 + 140.0496 1011017.3 26 + 143.0603 1419505.9 37 + 144.0555 14998363 400 + 154.0653 4634750.5 123 + 155.0603 2541798.8 67 + 156.0554 5922364 158 + 157.0762 3477498.8 92 + 168.0684 1185452.2 31 + 169.076 1173222.9 31 + 170.0713 2748905.5 73 + 180.056 3321145.8 88 + 181.0643 1959474.6 52 + 183.0796 2678646.5 71 + 184.0866 37414268 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188108.txt b/Eawag/MSBNK-Eawag-EQ01188108.txt new file mode 100644 index 00000000000..a60800eb569 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188108.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01188108 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0v03-9400000000-5ea51252c7a261bdef20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.5 + 52.0182 C3H2N+ 1 52.0182 -0.43 + 53.0385 C4H5+ 1 53.0386 -1.68 + 54.0339 C3H4N+ 1 54.0338 1.59 + 55.0179 C3H3O+ 1 55.0178 0.86 + 56.0495 C3H6N+ 1 56.0495 -0.38 + 63.023 C5H3+ 1 63.0229 0.54 + 65.0385 C5H5+ 1 65.0386 -1.3 + 67.0416 C4H5N+ 1 67.0417 -1.17 + 68.0494 C4H6N+ 1 68.0495 -0.39 + 77.0385 C6H5+ 1 77.0386 -0.52 + 78.034 C5H4N+ 1 78.0338 1.86 + 79.0416 C5H5N+ 1 79.0417 -0.41 + 80.0494 C5H6N+ 1 80.0495 -0.51 + 89.0384 C7H5+ 1 89.0386 -1.59 + 90.0337 C6H4N+ 1 90.0338 -1.51 + 91.0415 C6H5N+ 1 91.0417 -1.89 + 91.0543 C7H7+ 1 91.0542 0.26 + 92.0492 C6H6N+ 1 92.0495 -2.76 + 93.0572 C6H7N+ 1 93.0573 -1.55 + 95.0489 C6H7O+ 1 95.0491 -2.55 + 102.0339 C7H4N+ 1 102.0338 0.81 + 102.0464 C8H6+ 1 102.0464 0.11 + 103.0413 C7H5N+ 1 103.0417 -3.24 + 104.0496 C7H6N+ 1 104.0495 1.65 + 105.0448 C6H5N2+ 1 105.0447 0.59 + 115.0542 C9H7+ 1 115.0542 -0.45 + 117.057 C8H7N+ 1 117.0573 -2.15 + 118.0522 C7H6N2+ 1 118.0525 -3.06 + 119.0603 C7H7N2+ 1 119.0604 -0.4 + 128.0494 C9H6N+ 1 128.0495 -0.82 + 129.0448 C8H5N2+ 1 129.0447 0.76 + 129.057 C9H7N+ 1 129.0573 -2.45 + 130.0399 C7H4N3+ 1 130.04 -0.5 + 130.0646 C9H8N+ 1 130.0651 -4.3 + 140.0493 C10H6N+ 1 140.0495 -1.12 + 143.0608 C9H7N2+ 1 143.0604 3.03 + 144.0557 C8H6N3+ 1 144.0556 0.61 + 155.0611 C10H7N2+ 1 155.0604 4.37 + 156.0687 C10H8N2+ 1 156.0682 2.99 + 157.0765 C10H9N2+ 1 157.076 3.18 + 180.0558 C11H6N3+ 1 180.0556 1.19 + 183.0792 C11H9N3+ 1 183.0791 0.29 + 184.0866 C11H10N3+ 1 184.0869 -2.02 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 51.0229 12405906 549 + 52.0182 1390551.1 61 + 53.0385 13703364 606 + 54.0339 995027.1 44 + 55.0179 1484929.8 65 + 56.0495 3010950 133 + 63.023 1916680.8 84 + 65.0385 19669970 870 + 67.0416 2100726.8 92 + 68.0494 4510386.5 199 + 77.0385 22571588 999 + 78.034 1131511.8 50 + 79.0416 1322793 58 + 80.0494 2467221.5 109 + 89.0384 1645244 72 + 90.0337 8107010.5 358 + 91.0415 5085381 225 + 91.0543 1737246.1 76 + 92.0492 10242645 453 + 93.0572 1987475 87 + 95.0489 7969998.5 352 + 102.0339 1115088 49 + 102.0464 2591228.5 114 + 103.0413 4577544.5 202 + 104.0496 2236026 98 + 105.0448 6937567.5 307 + 115.0542 3461481 153 + 117.057 1061013.8 46 + 118.0522 5819050 257 + 119.0603 1565604.9 69 + 128.0494 3339224.2 147 + 129.0448 2525380.5 111 + 129.057 1498696.2 66 + 130.0399 2029726.2 89 + 130.0646 1952949 86 + 140.0493 1883373.8 83 + 143.0608 1643913 72 + 144.0557 3758872 166 + 155.0611 1286335.1 56 + 156.0687 1968498.5 87 + 157.0765 2394577.5 105 + 180.0558 1278074.9 56 + 183.0792 3571027 158 + 184.0866 7161923.5 316 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188109.txt b/Eawag/MSBNK-Eawag-EQ01188109.txt new file mode 100644 index 00000000000..bd50638f59f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188109.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01188109 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-258 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.949 min +MS$FOCUSED_ION: BASE_PEAK 232.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0v03-9100000000-c459366d80cfd922f86a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.16 + 51.0229 C4H3+ 1 51.0229 -0.88 + 52.0182 C3H2N+ 1 52.0182 -0.21 + 53.0386 C4H5+ 1 53.0386 0.62 + 54.0338 C3H4N+ 1 54.0338 -0.39 + 56.0495 C3H6N+ 1 56.0495 0.03 + 63.023 C5H3+ 1 63.0229 1.09 + 64.0306 C5H4+ 1 64.0308 -2.13 + 65.0385 C5H5+ 1 65.0386 -1.06 + 66.0337 C4H4N+ 1 66.0338 -1.29 + 66.0463 C5H6+ 1 66.0464 -1.1 + 67.0416 C4H5N+ 1 67.0417 -0.49 + 68.0494 C4H6N+ 1 68.0495 -0.61 + 76.0307 C6H4+ 1 76.0308 -0.48 + 77.0385 C6H5+ 1 77.0386 -0.91 + 80.0493 C5H6N+ 1 80.0495 -2.32 + 89.0386 C7H5+ 1 89.0386 0.39 + 90.0337 C6H4N+ 1 90.0338 -1.43 + 91.0417 C6H5N+ 1 91.0417 0.87 + 92.0494 C6H6N+ 1 92.0495 -1.35 + 95.049 C6H7O+ 1 95.0491 -1.67 + 102.0338 C7H4N+ 1 102.0338 -0.46 + 102.0466 C8H6+ 1 102.0464 1.46 + 103.0415 C7H5N+ 1 103.0417 -1.02 + 104.0493 C7H6N+ 1 104.0495 -1.51 + 105.0447 C6H5N2+ 1 105.0447 0.15 + 117.0447 C7H5N2+ 1 117.0447 0.09 + 118.0527 C7H6N2+ 1 118.0525 0.88 + 129.0449 C8H5N2+ 1 129.0447 1.12 + 130.0402 C7H4N3+ 1 130.04 1.5 + 131.0603 C8H7N2+ 1 131.0604 -0.27 + 155.0608 C10H7N2+ 1 155.0604 2.59 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 50.0151 4107411.2 175 + 51.0229 23429216 999 + 52.0182 1463675.4 62 + 53.0386 8372886.5 357 + 54.0338 2233757 95 + 56.0495 2675521.5 114 + 63.023 4684244 199 + 64.0306 1375230 58 + 65.0385 22804262 972 + 66.0337 1701155.5 72 + 66.0463 1248897.8 53 + 67.0416 1580408.1 67 + 68.0494 2300364.5 98 + 76.0307 2651819.5 113 + 77.0385 15986550 681 + 80.0493 1244309.9 53 + 89.0386 2444775.2 104 + 90.0337 6960492.5 296 + 91.0417 6196121.5 264 + 92.0494 4876241 207 + 95.049 5920834.5 252 + 102.0338 998449.1 42 + 102.0466 1400548.5 59 + 103.0415 1850471.1 78 + 104.0493 1162883 49 + 105.0447 6913343 294 + 117.0447 1060049.5 45 + 118.0527 3051429 130 + 129.0449 1851122.2 78 + 130.0402 2441293.2 104 + 131.0603 1232235.5 52 + 155.0608 931428.1 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188151.txt b/Eawag/MSBNK-Eawag-EQ01188151.txt new file mode 100644 index 00000000000..9457af904e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188151.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01188151 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-8e6c5aa1aa69985e4685 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 200.0828 C11H10N3O- 1 200.0829 -0.51 + 230.0935 C12H12N3O2- 1 230.0935 -0.12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 200.0828 869146.4 196 + 230.0935 4428206.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188152.txt b/Eawag/MSBNK-Eawag-EQ01188152.txt new file mode 100644 index 00000000000..94d1f794d78 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188152.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01188152 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-f648c121183736a7f983 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0141 C4H2NO- 1 80.0142 -0.62 + 92.0507 C6H6N- 1 92.0506 0.98 + 107.0251 C5H3N2O- 1 107.0251 -0.17 + 117.0462 C7H5N2- 1 117.0458 3.36 + 170.0723 C10H8N3- 1 170.0724 -0.59 + 200.0829 C11H10N3O- 1 200.0829 -0.28 + 230.0935 C12H12N3O2- 1 230.0935 -0.06 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 80.0141 18871.3 5 + 92.0507 52705.8 14 + 107.0251 146848.8 40 + 117.0462 36531.4 10 + 170.0723 33579 9 + 200.0829 3607625.8 999 + 230.0935 1000435.3 277 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188153.txt b/Eawag/MSBNK-Eawag-EQ01188153.txt new file mode 100644 index 00000000000..c7dfa7a7c8b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188153.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01188153 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-3490000000-87235dd4933aa8a3a066 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -2.08 + 52.0192 C3H2N- 1 52.0193 -1.58 + 64.0194 C4H2N- 1 64.0193 1.96 + 77.0145 C4HN2- 1 77.0145 -0.37 + 80.0142 C4H2NO- 1 80.0142 -0.33 + 92.0505 C6H6N- 1 92.0506 -0.76 + 107.025 C5H3N2O- 1 107.0251 -0.81 + 117.0459 C7H5N2- 1 117.0458 0.43 + 143.0618 C9H7N2- 1 143.0615 1.95 + 170.0722 C10H8N3- 1 170.0724 -0.85 + 172.0885 C10H10N3- 2 172.088 3.02 + 200.0829 C11H10N3O- 1 200.0829 -0.21 + 230.0936 C12H12N3O2- 1 230.0935 0.61 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 50.0035 18249.1 9 + 52.0192 34537.2 17 + 64.0194 13162.8 6 + 77.0145 38288.7 19 + 80.0142 142113.7 73 + 92.0505 552350 283 + 107.025 650151.9 334 + 117.0459 83473.4 42 + 143.0618 35839.3 18 + 170.0722 142161.9 73 + 172.0885 37011.9 19 + 200.0829 1944379.2 999 + 230.0936 61958.3 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188154.txt b/Eawag/MSBNK-Eawag-EQ01188154.txt new file mode 100644 index 00000000000..a099c3fa19e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188154.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01188154 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9510000000-4b540391df529d225750 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -2 + 52.0193 C3H2N- 1 52.0193 0.54 + 64.019 C4H2N- 1 64.0193 -4 + 65.0144 C3HN2- 1 65.0145 -1.57 + 67.0303 C3H3N2- 1 67.0302 1.46 + 77.0146 C4HN2- 1 77.0145 0.62 + 80.0142 C4H2NO- 1 80.0142 -0.33 + 92.0505 C6H6N- 1 92.0506 -0.52 + 107.025 C5H3N2O- 1 107.0251 -0.45 + 117.0459 C7H5N2- 1 117.0458 0.36 + 119.0614 C7H7N2- 1 119.0615 -1 + 143.0613 C9H7N2- 1 143.0615 -1.04 + 159.0558 C9H7N2O- 1 159.0564 -3.4 + 170.0724 C10H8N3- 1 170.0724 0.31 + 172.0875 C10H10N3- 1 172.088 -3.27 + 200.0828 C11H10N3O- 1 200.0829 -0.66 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 50.0035 40744.7 34 + 52.0193 79227.7 66 + 64.019 13777 11 + 65.0144 8950.9 7 + 67.0303 9533.3 8 + 77.0146 67213.9 56 + 80.0142 214671.1 181 + 92.0505 1184530.2 999 + 107.025 411975.8 347 + 117.0459 184831.7 155 + 119.0614 28692.2 24 + 143.0613 81971.3 69 + 159.0558 11845.8 9 + 170.0724 147045 124 + 172.0875 39343.8 33 + 200.0828 281365.7 237 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188155.txt b/Eawag/MSBNK-Eawag-EQ01188155.txt new file mode 100644 index 00000000000..72a7c9662a3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188155.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01188155 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9200000000-7bc028a929cb82b51c99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -2.08 + 52.0193 C3H2N- 1 52.0193 0.1 + 64.0191 C4H2N- 1 64.0193 -2.57 + 65.0146 C3HN2- 1 65.0145 0.89 + 67.0302 C3H3N2- 1 67.0302 -0.13 + 77.0143 C4HN2- 1 77.0145 -2.35 + 80.0142 C4H2NO- 1 80.0142 -0.05 + 92.0505 C6H6N- 1 92.0506 -0.43 + 107.0251 C5H3N2O- 1 107.0251 -0.31 + 116.0506 C8H6N- 1 116.0506 0.29 + 117.0458 C7H5N2- 1 117.0458 -0.22 + 119.0614 C7H7N2- 1 119.0615 -0.68 + 143.0612 C9H7N2- 1 143.0615 -2 + 170.0726 C10H8N3- 1 170.0724 1.12 + 200.0837 C11H10N3O- 1 200.0829 3.84 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0035 57536.8 39 + 52.0193 97497.5 67 + 64.0191 16086.4 11 + 65.0146 39353.3 27 + 67.0302 24753 17 + 77.0143 43816.2 30 + 80.0142 151219.1 104 + 92.0505 1444616 999 + 107.0251 137052.9 94 + 116.0506 9604.4 6 + 117.0458 270218.9 186 + 119.0614 24794.8 17 + 143.0612 78161.4 54 + 170.0726 47180.9 32 + 200.0837 22376 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188156.txt b/Eawag/MSBNK-Eawag-EQ01188156.txt new file mode 100644 index 00000000000..3a55c21d4d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188156.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01188156 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9200000000-5af92b4d63b6e0d98879 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.48 + 52.0192 C3H2N- 1 52.0193 -1 + 64.0194 C4H2N- 1 64.0193 1.96 + 65.0145 C3HN2- 1 65.0145 0.42 + 67.0301 C3H3N2- 1 67.0302 -0.36 + 77.0143 C4HN2- 1 77.0145 -2.65 + 80.0142 C4H2NO- 1 80.0142 -0.43 + 92.0505 C6H6N- 1 92.0506 -0.68 + 107.025 C5H3N2O- 1 107.0251 -0.6 + 116.051 C8H6N- 1 116.0506 3.57 + 117.0457 C7H5N2- 1 117.0458 -0.75 + 119.0614 C7H7N2- 1 119.0615 -0.48 + 143.0614 C9H7N2- 1 143.0615 -0.51 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 50.0036 53622.6 39 + 52.0192 75320.9 54 + 64.0194 14675.9 10 + 65.0145 68038.2 49 + 67.0301 37398.6 27 + 77.0143 20878.6 15 + 80.0142 72150.7 52 + 92.0505 1370202.6 999 + 107.025 26521.5 19 + 116.051 14212.6 10 + 117.0457 313145.8 228 + 119.0614 24324.7 17 + 143.0614 35535.1 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188157.txt b/Eawag/MSBNK-Eawag-EQ01188157.txt new file mode 100644 index 00000000000..33c85ca9d5b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188157.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01188157 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9200000000-00eb223631d4d0c28aad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.33 + 52.0192 C3H2N- 1 52.0193 -1 + 65.0144 C3HN2- 1 65.0145 -1.1 + 65.0396 C5H5- 1 65.0397 -1.89 + 67.0302 C3H3N2- 1 67.0302 0.89 + 92.0505 C6H6N- 1 92.0506 -0.68 + 117.0457 C7H5N2- 1 117.0458 -1.2 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0036 48960.2 54 + 52.0192 35323.6 39 + 65.0144 94672.7 105 + 65.0396 8770.5 9 + 67.0302 40230.6 44 + 92.0505 893647.9 999 + 117.0457 297057.3 332 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188158.txt b/Eawag/MSBNK-Eawag-EQ01188158.txt new file mode 100644 index 00000000000..d4e7a0b5150 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188158.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01188158 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9200000000-a5aa7f3b6e863ae12826 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.89 + 52.0194 C3H2N- 1 52.0193 3.4 + 65.0145 C3HN2- 1 65.0145 -0.63 + 65.0396 C5H5- 1 65.0397 -1.66 + 67.0303 C3H3N2- 1 67.0302 2.6 + 92.0505 C6H6N- 1 92.0506 -0.85 + 117.0458 C7H5N2- 1 117.0458 -0.36 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0037 44437.6 115 + 52.0194 8050.6 20 + 65.0145 112106.2 290 + 65.0396 35087.3 90 + 67.0303 28936.6 74 + 92.0505 385637.2 999 + 117.0458 151305.5 391 +// diff --git a/Eawag/MSBNK-Eawag-EQ01188159.txt b/Eawag/MSBNK-Eawag-EQ01188159.txt new file mode 100644 index 00000000000..dc855b4f51b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01188159.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01188159 +RECORD_TITLE: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11881 +CH$NAME: Pyrimethanil TP - M605F005 (2-anilinopyrimidine- 4,6- diyl)dimethanol) +CH$NAME: [2-anilino-6-(hydroxymethyl)pyrimidin-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O2 +CH$EXACT_MASS: 231.100776666 +CH$SMILES: OCc1cc(nc(Nc2ccccc2)n1)CO +CH$IUPAC: InChI=1S/C12H13N3O2/c16-7-10-6-11(8-17)15-12(14-10)13-9-4-2-1-3-5-9/h1-6,16-17H,7-8H2,(H,13,14,15) +CH$LINK: PUBCHEM CID:177841060 +CH$LINK: INCHIKEY ZKEBQPCQWMBCSM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-256 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.961 min +MS$FOCUSED_ION: BASE_PEAK 230.0935 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0935 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9100000000-56f064ad0fdf44205943 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.86 + 65.0146 C3HN2- 1 65.0145 0.54 + 65.0397 C5H5- 1 65.0397 -0.25 + 67.0303 C3H3N2- 1 67.0302 1.92 + 92.0505 C6H6N- 1 92.0506 -0.85 + 117.0461 C7H5N2- 1 117.0458 1.99 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 50.0036 37662.9 277 + 65.0146 94879.5 700 + 65.0397 33156.4 244 + 67.0303 16936.8 124 + 92.0505 135390.4 999 + 117.0461 38449.2 283 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199701.txt b/Eawag/MSBNK-Eawag-EQ01199701.txt new file mode 100644 index 00000000000..5afb805e4d8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199701.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01199701 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-66d2580032286630c2d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 263.0625 C13H9F2N2O2+ 1 263.0627 -0.49 + 266.0425 C13H7F3NO2+ 1 266.0423 0.42 + 283.0689 C13H10F3N2O2+ 1 283.0689 -0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 263.0625 3677861.2 11 + 266.0425 16300404 51 + 283.0689 313765216 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199702.txt b/Eawag/MSBNK-Eawag-EQ01199702.txt new file mode 100644 index 00000000000..ef343ae71aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199702.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01199702 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-0090000000-c72395c905787354373c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0395 C6H5N2O+ 1 121.0396 -1.12 + 198.0554 C12H8NO2+ 1 198.055 2.36 + 223.05 C13H7N2O2+ 1 223.0502 -1.06 + 246.0362 C13H6F2NO2+ 1 246.0361 0.48 + 263.0626 C13H9F2N2O2+ 1 263.0627 -0.26 + 266.0424 C13H7F3NO2+ 1 266.0423 0.08 + 283.0689 C13H10F3N2O2+ 1 283.0689 0.1 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 121.0395 4175630.8 25 + 198.0554 1790471.8 10 + 223.05 874575.1 5 + 246.0362 3986781.5 24 + 263.0626 20715358 125 + 266.0424 164989744 999 + 283.0689 124096952 751 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199703.txt b/Eawag/MSBNK-Eawag-EQ01199703.txt new file mode 100644 index 00000000000..1feaf605082 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199703.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01199703 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-80519acec651fe8ca0e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.045 C5H5N2+ 1 93.0447 2.99 + 121.0398 C6H5N2O+ 1 121.0396 0.96 + 198.0546 C12H8NO2+ 1 198.055 -1.8 + 223.0507 C13H7N2O2+ 1 223.0502 2.02 + 238.0478 C12H7F3NO+ 1 238.0474 1.56 + 246.0359 C13H6F2NO2+ 1 246.0361 -0.82 + 263.063 C13H9F2N2O2+ 1 263.0627 1.37 + 266.0423 C13H7F3NO2+ 1 266.0423 -0.15 + 283.0691 C13H10F3N2O2+ 1 283.0689 0.85 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 93.045 1080363.4 3 + 121.0398 10470690 36 + 198.0546 2534145 8 + 223.0507 2840711.8 9 + 238.0478 5618169 19 + 246.0359 18415342 63 + 263.063 9447481 32 + 266.0423 289640576 999 + 283.0691 10179615 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199704.txt b/Eawag/MSBNK-Eawag-EQ01199704.txt new file mode 100644 index 00000000000..5b100d0effa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199704.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01199704 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0190000000-823b8983a0ff0f315e22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0338 C5H4N+ 1 78.0338 0 + 93.0448 C5H5N2+ 1 93.0447 0.44 + 96.0445 C5H6NO+ 1 96.0444 0.78 + 121.0395 C6H5N2O+ 1 121.0396 -1.37 + 122.024 C6H4NO2+ 1 122.0237 2.58 + 145.026 C7H4F3+ 1 145.026 0.49 + 169.0522 C11H7NO+ 1 169.0522 -0.29 + 183.0415 C10H6F3+ 1 183.0416 -0.56 + 190.0464 C11H6F2N+ 1 190.0463 0.73 + 198.0542 C12H8NO2+ 1 198.055 -3.88 + 210.0523 C11H7F3N+ 1 210.0525 -1.19 + 218.0411 C12H6F2NO+ 1 218.0412 -0.28 + 223.0505 C13H7N2O2+ 1 223.0502 1.27 + 238.0475 C12H7F3NO+ 1 238.0474 0.28 + 246.0361 C13H6F2NO2+ 1 246.0361 0.11 + 263.0632 C13H9F2N2O2+ 1 263.0627 2.18 + 266.0424 C13H7F3NO2+ 1 266.0423 0.19 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 78.0338 1952426.5 13 + 93.0448 4547528 32 + 96.0445 1051579 7 + 121.0395 8136415.5 57 + 122.024 1095989.4 7 + 145.026 1275419 9 + 169.0522 2392746 17 + 183.0415 7321936.5 52 + 190.0464 5054129 35 + 198.0542 2040727.1 14 + 210.0523 5998685 42 + 218.0411 11044786 78 + 223.0505 1548531 11 + 238.0475 34458444 244 + 246.0361 36755672 261 + 263.0632 1103119 7 + 266.0424 140596448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199705.txt b/Eawag/MSBNK-Eawag-EQ01199705.txt new file mode 100644 index 00000000000..74fd7a311d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199705.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01199705 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1590000000-3704a425bb7d161de0a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0337 C4H4N+ 1 66.0338 -1.29 + 78.0338 C5H4N+ 1 78.0338 -0.19 + 93.0448 C5H5N2+ 1 93.0447 0.28 + 94.0288 C5H4NO+ 1 94.0287 0.52 + 96.0445 C5H6NO+ 1 96.0444 0.7 + 121.0395 C6H5N2O+ 1 121.0396 -0.86 + 122.0239 C6H4NO2+ 1 122.0237 2.02 + 133.0448 C9H6F+ 1 133.0448 0.23 + 140.0497 C10H6N+ 1 140.0495 1.72 + 141.0574 C10H7N+ 1 141.0573 0.96 + 145.026 C7H4F3+ 1 145.026 0.07 + 163.0357 C10H5F2+ 2 163.0354 2.07 + 168.0446 C11H6NO+ 1 168.0444 1.24 + 169.0523 C11H7NO+ 1 169.0522 0.62 + 170.0405 C11H5FN+ 2 170.0401 2.76 + 172.0367 C8H5F3N+ 1 172.0369 -0.71 + 183.0416 C10H6F3+ 1 183.0416 -0.31 + 188.0507 C11H7FNO+ 1 188.0506 0.64 + 190.0462 C11H6F2N+ 1 190.0463 -0.4 + 210.0529 C11H7F3N+ 1 210.0525 1.65 + 218.0412 C12H6F2NO+ 1 218.0412 0.07 + 238.0476 C12H7F3NO+ 1 238.0474 0.6 + 246.0363 C13H6F2NO2+ 1 246.0361 0.73 + 266.0425 C13H7F3NO2+ 1 266.0423 0.42 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 66.0337 1278972.5 35 + 78.0338 7257582 203 + 93.0448 9237875 258 + 94.0288 778130.4 21 + 96.0445 2840984.5 79 + 121.0395 5963591.5 167 + 122.0239 1375662.8 38 + 133.0448 790626.1 22 + 140.0497 1475520.6 41 + 141.0574 3956779.8 110 + 145.026 5795552.5 162 + 163.0357 925148.6 25 + 168.0446 1104676.9 30 + 169.0523 14007557 392 + 170.0405 1777904.4 49 + 172.0367 1220940.4 34 + 183.0416 21594418 605 + 188.0507 1567558.9 43 + 190.0462 17725668 496 + 210.0529 7989318 223 + 218.0412 29428396 824 + 238.0476 31726800 889 + 246.0363 26641142 746 + 266.0425 35641508 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199706.txt b/Eawag/MSBNK-Eawag-EQ01199706.txt new file mode 100644 index 00000000000..006f6f28033 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199706.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01199706 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014m-2940000000-61e49091355eda5f2900 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.92 + 66.0339 C4H4N+ 1 66.0338 0.91 + 78.0338 C5H4N+ 1 78.0338 -0.39 + 93.0447 C5H5N2+ 1 93.0447 -0.29 + 94.0291 C5H4NO+ 1 94.0287 3.52 + 96.0443 C5H6NO+ 1 96.0444 -0.65 + 103.0292 C6H3N2+ 1 103.0291 1 + 112.0392 C5H6NO2+ 1 112.0393 -0.92 + 114.046 C9H6+ 1 114.0464 -3.47 + 121.04 C6H5N2O+ 1 121.0396 2.6 + 122.0238 C6H4NO2+ 1 122.0237 1.58 + 125.0197 C7H3F2+ 1 125.0197 0.07 + 133.0449 C9H6F+ 1 133.0448 0.92 + 140.0494 C10H6N+ 1 140.0495 -0.79 + 141.0574 C10H7N+ 1 141.0573 0.64 + 143.0294 C10H4F+ 1 143.0292 1.86 + 145.026 C7H4F3+ 1 145.026 -0.03 + 163.0352 C10H5F2+ 1 163.0354 -1.39 + 168.0443 C11H6NO+ 1 168.0444 -0.66 + 169.0523 C11H7NO+ 1 169.0522 0.8 + 170.0402 C11H5FN+ 1 170.0401 1.15 + 182.034 C10H5F3+ 1 182.0338 0.94 + 183.0416 C10H6F3+ 1 183.0416 0.19 + 188.0513 C11H7FNO+ 2 188.0506 3.56 + 190.0464 C11H6F2N+ 1 190.0463 0.49 + 210.0527 C11H7F3N+ 1 210.0525 0.85 + 218.0413 C12H6F2NO+ 2 218.0412 0.28 + 238.0474 C12H7F3NO+ 1 238.0474 -0.04 + 246.0368 C13H6F2NO2+ 1 246.0361 2.9 + 266.0431 C13H7F3NO2+ 1 266.0423 2.72 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 51.023 1632456 65 + 66.0339 2391861.5 96 + 78.0338 10377164 418 + 93.0447 10788678 435 + 94.0291 1152302.6 46 + 96.0443 4238513 171 + 103.0292 963888.8 38 + 112.0392 482314.6 19 + 114.046 805435.2 32 + 121.04 2573812.2 103 + 122.0238 1456895.5 58 + 125.0197 1225232.5 49 + 133.0449 4346618 175 + 140.0494 4440102 179 + 141.0574 8110684.5 327 + 143.0294 970747.5 39 + 145.026 14522334 586 + 163.0352 2783071.2 112 + 168.0443 2080184 83 + 169.0523 17357192 700 + 170.0402 2476541 99 + 182.034 1214997.6 49 + 183.0416 19359382 781 + 188.0513 3124592.5 126 + 190.0464 16971420 685 + 210.0527 3823259.8 154 + 218.0413 24748376 999 + 238.0474 10157570 410 + 246.0368 6824102 275 + 266.0431 3240252 130 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199707.txt b/Eawag/MSBNK-Eawag-EQ01199707.txt new file mode 100644 index 00000000000..a1ba20f0527 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199707.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ01199707 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kg-3900000000-8706f808f87bf59768bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.92 + 56.0496 C3H6N+ 1 56.0495 2.07 + 66.0338 C4H4N+ 1 66.0338 0.22 + 75.0043 C3HF2+ 1 75.0041 2.29 + 75.0231 C6H3+ 1 75.0229 2.21 + 76.0182 C5H2N+ 1 76.0182 0.96 + 78.0339 C5H4N+ 1 78.0338 0.39 + 90.0464 C7H6+ 1 90.0464 0.15 + 93.0447 C5H5N2+ 1 93.0447 0.12 + 94.0288 C5H4NO+ 1 94.0287 0.76 + 95.0293 C6H4F+ 1 95.0292 1.84 + 96.0444 C5H6NO+ 1 96.0444 0.22 + 103.0291 C6H3N2+ 1 103.0291 0.71 + 113.0389 C9H5+ 1 113.0386 3.03 + 114.0463 C9H6+ 1 114.0464 -0.93 + 121.0397 C6H5N2O+ 1 121.0396 0.71 + 123.0231 C10H3+ 1 123.0229 1.78 + 123.0356 C6H4FN2+ 1 123.0353 2.01 + 124.0182 C9H2N+ 1 124.0182 0.33 + 125.0199 C7H3F2+ 1 125.0197 0.98 + 133.0449 C9H6F+ 1 133.0448 0.58 + 140.0495 C10H6N+ 1 140.0495 0.3 + 141.0575 C10H7N+ 1 141.0573 1.61 + 143.0289 C10H4F+ 1 143.0292 -1.66 + 145.0259 C7H4F3+ 1 145.026 -0.14 + 150.034 C11H4N+ 1 150.0338 0.84 + 163.0356 C10H5F2+ 1 163.0354 1.51 + 168.0439 C11H6NO+ 1 168.0444 -3.12 + 169.0523 C11H7NO+ 1 169.0522 0.35 + 170.0402 C11H5FN+ 1 170.0401 0.61 + 182.0331 C10H5F3+ 1 182.0338 -3.76 + 183.0421 C10H6F3+ 1 183.0416 2.53 + 188.0509 C11H7FNO+ 2 188.0506 1.7 + 189.0383 C11H5F2N+ 1 189.0385 -0.65 + 190.0462 C11H6F2N+ 1 190.0463 -0.56 + 218.0418 C12H6F2NO+ 2 218.0412 2.94 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 51.023 5549396 277 + 56.0496 1187419.1 59 + 66.0338 6273036 314 + 75.0043 1005094.5 50 + 75.0231 2820453.2 141 + 76.0182 2317733.8 116 + 78.0339 8333924 417 + 90.0464 1054678.8 52 + 93.0447 6531654 327 + 94.0288 1019786.9 51 + 95.0293 2388630.8 119 + 96.0444 1577543.8 79 + 103.0291 2347137.8 117 + 113.0389 3741155.5 187 + 114.0463 5689303 284 + 121.0397 646451.8 32 + 123.0231 2125588.2 106 + 123.0356 5633811 282 + 124.0182 538606.2 26 + 125.0199 3388766.5 169 + 133.0449 11338580 567 + 140.0495 16243437 813 + 141.0575 6789512.5 340 + 143.0289 5867147 293 + 145.0259 19944798 999 + 150.034 1665188.6 83 + 163.0356 3049497 152 + 168.0439 2475781 124 + 169.0523 6103472.5 305 + 170.0402 1339154.5 67 + 182.0331 3911027 195 + 183.0421 3382562.2 169 + 188.0509 1067368.8 53 + 189.0383 2334985 116 + 190.0462 3955416 198 + 218.0418 6443261.5 322 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199708.txt b/Eawag/MSBNK-Eawag-EQ01199708.txt new file mode 100644 index 00000000000..9ab88ed7b0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199708.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ01199708 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03ml-7900000000-c965badaa5bb230c2594 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.08 + 51.0042 CHF2+ 1 51.0041 2.25 + 51.023 C4H3+ 1 51.0229 0.99 + 52.0181 C3H2N+ 1 52.0182 -1.53 + 53.0023 C3HO+ 1 53.0022 1.14 + 57.0135 C3H2F+ 1 57.0135 0.67 + 63.0229 C5H3+ 1 63.0229 0.36 + 66.0338 C4H4N+ 1 66.0338 -0.59 + 68.9947 CF3+ 1 68.9947 0.62 + 74.0152 C6H2+ 1 74.0151 1.76 + 75.0043 C3HF2+ 1 75.0041 2.5 + 75.023 C6H3+ 1 75.0229 0.38 + 76.0183 C5H2N+ 1 76.0182 1.17 + 78.0338 C5H4N+ 1 78.0338 -0.29 + 87.0228 C7H3+ 1 87.0229 -0.98 + 88.0307 C7H4+ 1 88.0308 -0.84 + 89.0385 C7H5+ 1 89.0386 -0.3 + 90.0466 C7H6+ 1 90.0464 1.76 + 93.045 C5H5N2+ 1 93.0447 2.58 + 95.0293 C6H4F+ 1 95.0292 2 + 99.0039 C5HF2+ 1 99.0041 -2.35 + 99.0234 C8H3+ 1 99.0229 4.83 + 103.0294 C6H3N2+ 1 103.0291 3 + 107.0291 C7H4F+ 1 107.0292 -0.95 + 113.0388 C9H5+ 1 113.0386 1.61 + 114.0466 C9H6+ 1 114.0464 1.88 + 117.0138 C8H2F+ 1 117.0135 2.25 + 122.0155 C10H2+ 1 122.0151 2.9 + 123.0231 C10H3+ 1 123.0229 1.28 + 123.0355 C6H4FN2+ 1 123.0353 1.39 + 124.0185 C9H2N+ 1 124.0182 2.54 + 125.0197 C7H3F2+ 1 125.0197 0 + 133.0447 C9H6F+ 1 133.0448 -0.92 + 140.0494 C10H6N+ 1 140.0495 -0.46 + 141.0574 C10H7N+ 1 141.0573 0.96 + 143.0289 C10H4F+ 1 143.0292 -1.87 + 145.026 C7H4F3+ 1 145.026 -0.03 + 164.0435 C7H7F3O+ 2 164.0444 -4.89 + 168.0446 C11H6NO+ 1 168.0444 1.24 + 182.0346 C10H5F3+ 1 182.0338 4.46 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 50.0152 1465444.6 104 + 51.0042 1597479.5 113 + 51.023 7234428 513 + 52.0181 921321.1 65 + 53.0023 1086437.1 77 + 57.0135 1158445.2 82 + 63.0229 1788242 126 + 66.0338 5972546 423 + 68.9947 1152782 81 + 74.0152 1410187.1 100 + 75.0043 4106053.2 291 + 75.023 14072621 999 + 76.0183 3467137.8 246 + 78.0338 5158879 366 + 87.0228 1004707.9 71 + 88.0307 2759695 195 + 89.0385 1106321.5 78 + 90.0466 1081319 76 + 93.045 1875108.8 133 + 95.0293 4093442.2 290 + 99.0039 1023417.5 72 + 99.0234 925100.8 65 + 103.0294 1701246.9 120 + 107.0291 1222990.4 86 + 113.0388 9337330 662 + 114.0466 6086595.5 432 + 117.0138 1121894.1 79 + 122.0155 704148.2 49 + 123.0231 6325717 449 + 123.0355 7109543 504 + 124.0185 822945.1 58 + 125.0197 4789427.5 339 + 133.0447 7589774.5 538 + 140.0494 13769926 977 + 141.0574 1469044.4 104 + 143.0289 3569454 253 + 145.026 5526853.5 392 + 164.0435 946081.4 67 + 168.0446 851671.2 60 + 182.0346 2159791.2 153 +// diff --git a/Eawag/MSBNK-Eawag-EQ01199709.txt b/Eawag/MSBNK-Eawag-EQ01199709.txt new file mode 100644 index 00000000000..4042871553d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01199709.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01199709 +RECORD_TITLE: Diflufenican AE 0542291; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11997 +CH$NAME: Diflufenican AE 0542291 +CH$NAME: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9F3N2O2 +CH$EXACT_MASS: 282.06161202 +CH$SMILES: C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)N)C(F)(F)F +CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)20-12-10(11(17)19)5-2-6-18-12/h1-7H,(H2,17,19) +CH$LINK: PUBCHEM CID:11837154 +CH$LINK: INCHIKEY NHNAFOYMIQFCGO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.160 min +MS$FOCUSED_ION: BASE_PEAK 283.0687 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9400000000-f4200f0b9433fff8381b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.99 + 51.0041 CHF2+ 1 51.0041 1.27 + 51.0229 C4H3+ 1 51.0229 -0.65 + 52.0183 C3H2N+ 1 52.0182 1.77 + 53.0023 C3HO+ 1 53.0022 2.15 + 57.0135 C3H2F+ 1 57.0135 0.74 + 63.0229 C5H3+ 1 63.0229 -1.03 + 66.0337 C4H4N+ 1 66.0338 -1.86 + 68.9946 CF3+ 1 68.9947 -0.82 + 74.0151 C6H2+ 1 74.0151 -0.41 + 75.0042 C3HF2+ 1 75.0041 1.38 + 75.0229 C6H3+ 1 75.0229 -0.34 + 76.0181 C5H2N+ 1 76.0182 -0.74 + 78.0339 C5H4N+ 1 78.0338 0.39 + 87.0227 C7H3+ 1 87.0229 -2.55 + 88.0308 C7H4+ 1 88.0308 0.37 + 89.0388 C7H5+ 1 89.0386 2.44 + 95.0293 C6H4F+ 1 95.0292 1.2 + 99.0045 C5HF2+ 1 99.0041 3.74 + 99.0229 C8H3+ 1 99.0229 0.21 + 107.0294 C7H4F+ 1 107.0292 1.9 + 113.0387 C9H5+ 1 113.0386 0.66 + 114.0467 C9H6+ 1 114.0464 2.75 + 117.0138 C8H2F+ 1 117.0135 2.31 + 122.0151 C10H2+ 1 122.0151 0.09 + 123.0232 C10H3+ 1 123.0229 2.46 + 123.0356 C6H4FN2+ 1 123.0353 2.01 + 124.0185 C9H2N+ 1 124.0182 2.6 + 125.0199 C7H3F2+ 1 125.0197 1.41 + 133.0451 C9H6F+ 1 133.0448 2.18 + 140.0495 C10H6N+ 1 140.0495 0.08 + 145.0255 C7H4F3+ 1 145.026 -2.87 + 162.0278 C10H4F2+ 1 162.0276 1.7 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 50.0152 2746530.5 122 + 51.0041 2058891.5 91 + 51.0229 6364398 283 + 52.0183 907944.4 40 + 53.0023 728281.9 32 + 57.0135 2569669.5 114 + 63.0229 4210953.5 187 + 66.0337 2693488.8 119 + 68.9946 2774079.5 123 + 74.0151 6055016.5 269 + 75.0042 6051244 269 + 75.0229 22430726 999 + 76.0181 4685281.5 208 + 78.0339 1573547.9 70 + 87.0227 3049752.8 135 + 88.0308 3531474.5 157 + 89.0388 1599714.9 71 + 95.0293 1100154.2 48 + 99.0045 1523964.9 67 + 99.0229 1393060.4 62 + 107.0294 1917965.4 85 + 113.0387 9452120 420 + 114.0467 2183460.8 97 + 117.0138 1284565.1 57 + 122.0151 2472849.5 110 + 123.0232 3612532.2 160 + 123.0356 3732568.8 166 + 124.0185 1211063.2 53 + 125.0199 1709232.4 76 + 133.0451 2883488.8 128 + 140.0495 4794538 213 + 145.0255 1049834.8 46 + 162.0278 618435.4 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200601.txt b/Eawag/MSBNK-Eawag-EQ01200601.txt new file mode 100644 index 00000000000..b6e83a13976 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200601.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01200601 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-618 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.202 min +MS$FOCUSED_ION: BASE_PEAK 585.0492 +MS$FOCUSED_ION: PRECURSOR_M/Z 585.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-b20cf9101825373970a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 585.0497 C13H14F17N2O2S+ 1 585.0499 -0.32 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 585.0497 802057280 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200602.txt b/Eawag/MSBNK-Eawag-EQ01200602.txt new file mode 100644 index 00000000000..da9bb6bf0ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200602.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01200602 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-618 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.202 min +MS$FOCUSED_ION: BASE_PEAK 585.0492 +MS$FOCUSED_ION: PRECURSOR_M/Z 585.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-1000090000-b19f774446f661ad705a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.2 + 84.0808 C5H10N+ 1 84.0808 0.36 + 85.0885 C5H11N+ 1 85.0886 -1.18 + 585.0497 C13H14F17N2O2S+ 1 585.0499 -0.32 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.065 6365402 12 + 84.0808 3443201.2 6 + 85.0885 74310864 147 + 585.0497 502986048 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200603.txt b/Eawag/MSBNK-Eawag-EQ01200603.txt new file mode 100644 index 00000000000..c46dd79541f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200603.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01200603 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-618 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.202 min +MS$FOCUSED_ION: BASE_PEAK 585.0492 +MS$FOCUSED_ION: PRECURSOR_M/Z 585.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9000000000-1690a937cfe1547a3537 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.87 + 84.0807 C5H10N+ 1 84.0808 -0.73 + 85.0885 C5H11N+ 1 85.0886 -1 + 585.0498 C13H14F17N2O2S+ 1 585.0499 -0.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.0651 69499664 280 + 84.0807 40721384 164 + 85.0885 247825904 999 + 585.0498 22229952 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200604.txt b/Eawag/MSBNK-Eawag-EQ01200604.txt new file mode 100644 index 00000000000..23614fbd908 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200604.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01200604 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-618 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.202 min +MS$FOCUSED_ION: BASE_PEAK 585.0492 +MS$FOCUSED_ION: PRECURSOR_M/Z 585.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0079-9000000000-a6c0f21c37d371326bad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9948 CF3+ 1 68.9947 2.06 + 70.0651 C4H8N+ 1 70.0651 -0.98 + 72.0808 C4H10N+ 1 72.0808 0.9 + 84.0807 C5H10N+ 1 84.0808 -0.73 + 85.0885 C5H11N+ 1 85.0886 -0.73 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.9948 2001374.6 20 + 70.0651 74553112 773 + 72.0808 1593452.2 16 + 84.0807 43455816 450 + 85.0885 96332944 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200605.txt b/Eawag/MSBNK-Eawag-EQ01200605.txt new file mode 100644 index 00000000000..b6260b0ba8d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200605.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01200605 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-618 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.202 min +MS$FOCUSED_ION: BASE_PEAK 585.0492 +MS$FOCUSED_ION: PRECURSOR_M/Z 585.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00e9-9000000000-a832f9bfe373c87c14a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9947 CF3+ 1 68.9947 1.06 + 70.0651 C4H8N+ 1 70.0651 -0.98 + 72.0808 C4H10N+ 1 72.0808 0.69 + 84.0807 C5H10N+ 1 84.0808 -0.91 + 85.0886 C5H11N+ 1 85.0886 -0.56 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.9947 3878908.5 45 + 70.0651 84538936 999 + 72.0808 1923923.1 22 + 84.0807 53557708 632 + 85.0886 37207324 439 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200606.txt b/Eawag/MSBNK-Eawag-EQ01200606.txt new file mode 100644 index 00000000000..5c00c7388ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200606.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01200606 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-618 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.202 min +MS$FOCUSED_ION: BASE_PEAK 585.0492 +MS$FOCUSED_ION: PRECURSOR_M/Z 585.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00e9-9000000000-cc6b9e29134e27f4cca3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9947 CF3+ 1 68.9947 0.07 + 70.0651 C4H8N+ 1 70.0651 -0.98 + 72.0808 C4H10N+ 1 72.0808 0.26 + 84.0807 C5H10N+ 1 84.0808 -1.27 + 85.0886 C5H11N+ 1 85.0886 -0.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.9947 4803417 65 + 70.0651 73755696 999 + 72.0808 1573669.8 21 + 84.0807 45077612 610 + 85.0886 12177269 164 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200607.txt b/Eawag/MSBNK-Eawag-EQ01200607.txt new file mode 100644 index 00000000000..ef55f796af4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200607.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01200607 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-618 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.202 min +MS$FOCUSED_ION: BASE_PEAK 585.0492 +MS$FOCUSED_ION: PRECURSOR_M/Z 585.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00e9-9000000000-3cd1c3e2e7625e9ba9e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9945 CF3+ 1 68.9947 -2.15 + 70.0651 C4H8N+ 1 70.0651 -0.44 + 84.0808 C5H10N+ 1 84.0808 -0.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 68.9945 4879246.5 136 + 70.0651 35808260 999 + 84.0808 25700912 717 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200651.txt b/Eawag/MSBNK-Eawag-EQ01200651.txt new file mode 100644 index 00000000000..17892bd5378 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200651.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01200651 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-616 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.213 min +MS$FOCUSED_ION: BASE_PEAK 583.0353 +MS$FOCUSED_ION: PRECURSOR_M/Z 583.0354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000090000-3bad4d0a167c1edcf6be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 583.0355 C13H12F17N2O2S- 1 583.0354 0.28 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 583.0355 129000512 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200652.txt b/Eawag/MSBNK-Eawag-EQ01200652.txt new file mode 100644 index 00000000000..35b0dca2765 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200652.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01200652 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-616 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.213 min +MS$FOCUSED_ION: BASE_PEAK 583.0353 +MS$FOCUSED_ION: PRECURSOR_M/Z 583.0354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-0310090000-141a6e708dea8ef73824 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9623 O2S- 1 63.9624 -2.15 + 64.9703 HO2S- 1 64.9703 0.85 + 82.9609 FO2S- 1 82.9609 0.11 + 118.9925 C2F5- 2 118.9926 -0.17 + 163.0544 C5H11N2O2S- 2 163.0547 -1.37 + 168.9892 C3F7- 2 168.9894 -0.74 + 218.9862 C4F9- 2 218.9862 -0.06 + 583.0354 C13H12F17N2O2S- 1 583.0354 0.07 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.9623 363173.6 10 + 64.9703 1388881.9 41 + 82.9609 562912.9 16 + 118.9925 1160375.5 34 + 163.0544 1759264.2 52 + 168.9892 9943077 295 + 218.9862 7402320 220 + 583.0354 33590736 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200653.txt b/Eawag/MSBNK-Eawag-EQ01200653.txt new file mode 100644 index 00000000000..2a73ac29862 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200653.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01200653 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-616 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.213 min +MS$FOCUSED_ION: BASE_PEAK 583.0353 +MS$FOCUSED_ION: PRECURSOR_M/Z 583.0354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-4910000000-72fc8f301ac7dcd4efa4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.23 + 64.9703 HO2S- 1 64.9703 -0.21 + 82.961 FO2S- 1 82.9609 1.31 + 118.9925 C2F5- 2 118.9926 -0.37 + 163.0544 C5H11N2O2S- 2 163.0547 -1.93 + 168.9893 C3F7- 2 168.9894 -0.2 + 218.9861 C4F9- 2 218.9862 -0.48 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.9625 1032917.5 240 + 64.9703 1608840.6 374 + 82.961 395837 92 + 118.9925 1926508.5 448 + 163.0544 580075 134 + 168.9893 4293115 999 + 218.9861 763990.2 177 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200654.txt b/Eawag/MSBNK-Eawag-EQ01200654.txt new file mode 100644 index 00000000000..615779c70ee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200654.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01200654 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-616 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.213 min +MS$FOCUSED_ION: BASE_PEAK 583.0353 +MS$FOCUSED_ION: PRECURSOR_M/Z 583.0354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03xr-9500000000-6eb1fb6c15052e113c07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.42 + 64.9703 HO2S- 1 64.9703 0.61 + 82.961 FO2S- 1 82.9609 1.49 + 118.9925 C2F5- 2 118.9926 -0.49 + 168.9894 C3F7- 2 168.9894 0.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 63.9624 1448646.6 999 + 64.9703 1438459.8 991 + 82.961 205693.9 141 + 118.9925 1216949.1 839 + 168.9894 575585.1 396 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200655.txt b/Eawag/MSBNK-Eawag-EQ01200655.txt new file mode 100644 index 00000000000..25f8e4c0a94 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200655.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01200655 +RECORD_TITLE: Perfluorooctane sulfonamido amine (N-AP-FOSA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12006 +CH$NAME: Perfluorooctane sulfonamido amine (N-AP-FOSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H13F17N2O2S +CH$EXACT_MASS: 584.0426276 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H13F17N2O2S/c1-32(2)5-3-4-31-35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h31H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:83421 +CH$LINK: INCHIKEY MSJXTBMNRCTIDR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-616 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.213 min +MS$FOCUSED_ION: BASE_PEAK 583.0353 +MS$FOCUSED_ION: PRECURSOR_M/Z 583.0354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9100000000-301a0e2e6e579eeb86ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.59 + 64.9702 HO2S- 1 64.9703 -1.03 + 68.996 CF3- 1 68.9958 3.27 + 82.961 FO2S- 1 82.9609 1.95 + 118.9927 C2F5- 1 118.9926 1.56 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 63.9625 1548178.2 999 + 64.9702 1340467.1 864 + 68.996 120353.2 77 + 82.961 193927.4 125 + 118.9927 455181.6 293 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200701.txt b/Eawag/MSBNK-Eawag-EQ01200701.txt new file mode 100644 index 00000000000..259e769c815 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200701.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01200701 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0009000000-c5ab5809020695f36066 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -2.24 + 385.0627 C9H14F9N2O2S+ 1 385.0627 0.12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 58.065 2150948.8 2 + 385.0627 747018624 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200702.txt b/Eawag/MSBNK-Eawag-EQ01200702.txt new file mode 100644 index 00000000000..18674e5cdcc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200702.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01200702 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-1009000000-a4fb47a1055b28d599e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -1.52 + 70.065 C4H8N+ 1 70.0651 -1.96 + 84.081 C5H10N+ 1 84.0808 2.9 + 85.0886 C5H11N+ 1 85.0886 -0.2 + 102.1151 C5H14N2+ 1 102.1151 -0.11 + 385.0627 C9H14F9N2O2S+ 1 385.0627 0.04 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.065 8004569.5 12 + 70.065 4262907 6 + 84.081 1871107.4 2 + 85.0886 93551976 147 + 102.1151 4644750.5 7 + 385.0627 634883392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200703.txt b/Eawag/MSBNK-Eawag-EQ01200703.txt new file mode 100644 index 00000000000..c2113840ef4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200703.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01200703 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9001000000-e061e1ee9eb6f0001a09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0574 C3H7N+ 1 57.0573 1.21 + 58.0651 C3H8N+ 1 58.0651 -0.6 + 70.0651 C4H8N+ 1 70.0651 -0.33 + 84.0807 C5H10N+ 1 84.0808 -0.91 + 85.0886 C5H11N+ 1 85.0886 -0.47 + 102.115 C5H14N2+ 1 102.1151 -1.75 + 385.0628 C9H14F9N2O2S+ 1 385.0627 0.2 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0574 2861782.5 9 + 58.0651 62574440 215 + 70.0651 43583356 149 + 84.0807 20815062 71 + 85.0886 290560640 999 + 102.115 2387066.8 8 + 385.0628 75021176 257 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200704.txt b/Eawag/MSBNK-Eawag-EQ01200704.txt new file mode 100644 index 00000000000..9552caeb45c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200704.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01200704 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-059i-9000000000-98d5fb99fc229bdcd8f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.88 + 57.0574 C3H7N+ 1 57.0573 1.08 + 58.0651 C3H8N+ 1 58.0651 -0.07 + 68.9947 CF3+ 1 68.9947 0.95 + 70.0651 C4H8N+ 1 70.0651 -0.22 + 84.0808 C5H10N+ 1 84.0808 0.09 + 85.0886 C5H11N+ 1 85.0886 -0.29 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0494 5613772 27 + 57.0574 5141883 25 + 58.0651 145555072 725 + 68.9947 2117475 10 + 70.0651 101270672 505 + 84.0808 52594704 262 + 85.0886 200318032 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200705.txt b/Eawag/MSBNK-Eawag-EQ01200705.txt new file mode 100644 index 00000000000..63ea943865e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200705.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01200705 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-9000000000-d836f80cb31b455b463b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.72 + 57.0573 C3H7N+ 1 57.0573 0.08 + 58.0651 C3H8N+ 1 58.0651 0.19 + 68.9945 CF3+ 1 68.9947 -1.81 + 70.0651 C4H8N+ 1 70.0651 0 + 72.0808 C4H10N+ 1 72.0808 0.48 + 84.0808 C5H10N+ 1 84.0808 0 + 85.0886 C5H11N+ 1 85.0886 0.07 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0494 8896838 49 + 57.0573 5824145.5 32 + 58.0651 181095440 999 + 68.9945 2687389 14 + 70.0651 130275208 718 + 72.0808 1357090.5 7 + 84.0808 73523992 405 + 85.0886 86985872 479 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200706.txt b/Eawag/MSBNK-Eawag-EQ01200706.txt new file mode 100644 index 00000000000..71a81ff4fc6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200706.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01200706 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-9000000000-63cafebff4de335c36a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.11 + 57.0574 C3H7N+ 1 57.0573 1.28 + 58.0651 C3H8N+ 1 58.0651 0 + 68.9946 CF3+ 1 68.9947 -0.49 + 70.0651 C4H8N+ 1 70.0651 0 + 72.0807 C4H10N+ 1 72.0808 -1.54 + 84.0808 C5H10N+ 1 84.0808 0.09 + 85.0886 C5H11N+ 1 85.0886 0.25 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0495 12692082 69 + 57.0574 5291049 28 + 58.0651 183207952 999 + 68.9946 3528512.2 19 + 70.0651 121087896 660 + 72.0807 1385968 7 + 84.0808 67192696 366 + 85.0886 29803068 162 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200707.txt b/Eawag/MSBNK-Eawag-EQ01200707.txt new file mode 100644 index 00000000000..e86d832ee16 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200707.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01200707 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-96bcfea7f98c98414afa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.38 + 57.0573 C3H7N+ 1 57.0573 -0.39 + 58.0651 C3H8N+ 1 58.0651 0 + 68.9946 CF3+ 1 68.9947 -0.82 + 70.0651 C4H8N+ 1 70.0651 -0.22 + 72.0806 C4H10N+ 1 72.0808 -2.81 + 84.0808 C5H10N+ 1 84.0808 0 + 85.0884 C5H11N+ 1 85.0886 -2.8 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0495 14874779 84 + 57.0573 2753140.5 15 + 58.0651 176681024 999 + 68.9946 4996493.5 28 + 70.0651 58116192 328 + 72.0806 1696849.4 9 + 84.0808 40082508 226 + 85.0884 2271052.2 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200708.txt b/Eawag/MSBNK-Eawag-EQ01200708.txt new file mode 100644 index 00000000000..eb6b61602f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200708.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01200708 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-1568c8266129ba8f50a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.92 + 57.0574 C3H7N+ 1 57.0573 0.95 + 58.0651 C3H8N+ 1 58.0651 -0.33 + 68.9946 CF3+ 1 68.9947 -0.71 + 70.0651 C4H8N+ 1 70.0651 -0.65 + 84.0808 C5H10N+ 1 84.0808 0.73 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0494 11776904 107 + 57.0574 2327263.5 21 + 58.0651 109483920 999 + 68.9946 4304878 39 + 70.0651 18558360 169 + 84.0808 15744789 143 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200709.txt b/Eawag/MSBNK-Eawag-EQ01200709.txt new file mode 100644 index 00000000000..fc8dcc6c0fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200709.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01200709 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-414 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.007 min +MS$FOCUSED_ION: BASE_PEAK 385.0624 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.0627 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-6e892ef646c89d37c34c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.45 + 57.0572 C3H7N+ 1 57.0573 -1.53 + 58.0651 C3H8N+ 1 58.0651 -0.33 + 68.9946 CF3+ 1 68.9947 -0.82 + 70.0652 C4H8N+ 1 70.0651 0.54 + 84.0808 C5H10N+ 1 84.0808 0.27 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0495 12546845 161 + 57.0572 2679492.8 34 + 58.0651 77646216 999 + 68.9946 7103090 91 + 70.0652 6702956 86 + 84.0808 4698268 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200751.txt b/Eawag/MSBNK-Eawag-EQ01200751.txt new file mode 100644 index 00000000000..5bb1cd96dab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200751.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01200751 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.018 min +MS$FOCUSED_ION: BASE_PEAK 383.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-1d8dc619bb616317394a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 218.9868 C4F9- 2 218.9862 2.86 + 383.0483 C9H12F9N2O2S- 1 383.0481 0.48 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 218.9868 271558.2 3 + 383.0483 85485048 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200752.txt b/Eawag/MSBNK-Eawag-EQ01200752.txt new file mode 100644 index 00000000000..f8e11f5bda3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200752.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01200752 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.018 min +MS$FOCUSED_ION: BASE_PEAK 383.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0119000000-105cb1592709cf74cab7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.07 + 64.9702 HO2S- 1 64.9703 -0.68 + 82.9609 FO2S- 1 82.9609 0.02 + 163.0546 C5H11N2O2S- 2 163.0547 -0.71 + 183.0608 C5H12FN2O2S- 2 183.0609 -0.29 + 218.9861 C4F9- 2 218.9862 -0.48 + 383.0484 C9H12F9N2O2S- 1 383.0481 0.64 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.9624 217222.8 6 + 64.9702 1485696.2 46 + 82.9609 355028.6 11 + 163.0546 2056251.4 64 + 183.0608 1884983 59 + 218.9861 5823584.5 182 + 383.0484 31813062 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200753.txt b/Eawag/MSBNK-Eawag-EQ01200753.txt new file mode 100644 index 00000000000..989d950a6a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200753.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01200753 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.018 min +MS$FOCUSED_ION: BASE_PEAK 383.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9321000000-87e5fe2e97b7329def31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.53 + 64.9703 HO2S- 1 64.9703 0.26 + 82.961 FO2S- 1 82.9609 1.22 + 163.0544 C5H11N2O2S- 2 163.0547 -1.65 + 183.0608 C5H12FN2O2S- 2 183.0609 -0.29 + 218.9865 C4F9- 3 218.9862 1.4 + 383.0477 C9H12F9N2O2S- 1 383.0481 -1.03 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.9625 1117735.5 448 + 64.9703 2488203.5 999 + 82.961 437896 175 + 163.0544 1043022.9 418 + 183.0608 743307.8 298 + 218.9865 1310642.2 526 + 383.0477 891737.7 358 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200754.txt b/Eawag/MSBNK-Eawag-EQ01200754.txt new file mode 100644 index 00000000000..f306ab9fd78 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200754.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01200754 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.018 min +MS$FOCUSED_ION: BASE_PEAK 383.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-91f59a93da26ba5c3ec3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.29 + 64.9703 HO2S- 1 64.9703 -0.09 + 68.9959 CF3- 1 68.9958 1.39 + 82.961 FO2S- 1 82.9609 1.95 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9625 2119055.2 930 + 64.9703 2275803.8 999 + 68.9959 149897.7 65 + 82.961 333539.2 146 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200755.txt b/Eawag/MSBNK-Eawag-EQ01200755.txt new file mode 100644 index 00000000000..c714baef5e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200755.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01200755 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.018 min +MS$FOCUSED_ION: BASE_PEAK 383.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-751e3c9f2cf37ca4c508 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.59 + 64.9703 HO2S- 1 64.9703 0.61 + 82.961 FO2S- 1 82.9609 1.77 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 63.9625 2225192.5 999 + 64.9703 1723043.8 773 + 82.961 257468.5 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200756.txt b/Eawag/MSBNK-Eawag-EQ01200756.txt new file mode 100644 index 00000000000..1e058913628 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200756.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01200756 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.018 min +MS$FOCUSED_ION: BASE_PEAK 383.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-cbcee28cb0d93b6e0938 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.11 + 64.9703 HO2S- 1 64.9703 0.61 + 68.9957 CF3- 1 68.9958 -0.16 + 82.961 FO2S- 1 82.9609 2.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9625 2588315.8 999 + 64.9703 1793752 692 + 68.9957 302677.8 116 + 82.961 169766.3 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200757.txt b/Eawag/MSBNK-Eawag-EQ01200757.txt new file mode 100644 index 00000000000..0c4216bc3f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200757.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01200757 +RECORD_TITLE: Perfluorobutane sulfonamido amine (N-AP-FBSA); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12007 +CH$NAME: Perfluorobutane sulfonamido amine (N-AP-FBSA) +CH$NAME: N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13F9N2O2S +CH$EXACT_MASS: 384.05540229 +CH$SMILES: CN(C)CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C9H13F9N2O2S/c1-20(2)5-3-4-19-23(21,22)9(17,18)7(12,13)6(10,11)8(14,15)16/h19H,3-5H2,1-2H3 +CH$LINK: PUBCHEM CID:110558 +CH$LINK: INCHIKEY XMRMVBVJGSKMEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.018 min +MS$FOCUSED_ION: BASE_PEAK 383.0481 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-f415b70d33858397b262 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.11 + 64.9703 HO2S- 1 64.9703 0.5 + 68.9958 CF3- 1 68.9958 0.72 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 63.9625 2370041.5 999 + 64.9703 1174250.6 494 + 68.9958 268265.3 113 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200801.txt b/Eawag/MSBNK-Eawag-EQ01200801.txt new file mode 100644 index 00000000000..782c259bf04 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200801.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01200801 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000090000-69084a7cfdb8708abeb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 513.0879 C13H18F13N2O2S+ 1 513.0876 0.57 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 513.0879 687326976 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200802.txt b/Eawag/MSBNK-Eawag-EQ01200802.txt new file mode 100644 index 00000000000..07e05443977 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200802.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01200802 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000090000-1a22cd58e3f7bb1659a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.66 + 86.0964 C5H12N+ 1 86.0964 -0.08 + 103.1225 C5H15N2+ 1 103.123 -4.97 + 439.9996 C9H7F13NO2S+ 1 439.9984 2.59 + 513.0878 C13H18F13N2O2S+ 1 513.0876 0.45 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.0651 3321713.2 6 + 86.0964 3564971.5 6 + 103.1225 912119.8 1 + 439.9996 9883434 19 + 513.0878 509460512 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200803.txt b/Eawag/MSBNK-Eawag-EQ01200803.txt new file mode 100644 index 00000000000..d864ceb12d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200803.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01200803 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08g0-9000270000-72f2a1cde35ad1c8f9f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.07 + 65.0196 C2H3F2+ 1 65.0197 -2.37 + 70.0651 C4H8N+ 1 70.0651 0.11 + 84.0807 C5H10N+ 1 84.0808 -0.45 + 85.0887 C5H11N+ 1 85.0886 1.15 + 86.0965 C5H12N+ 1 86.0964 0.45 + 103.1228 C5H15N2+ 1 103.123 -1.71 + 439.9987 C9H7F13NO2S+ 2 439.9984 0.65 + 468.0308 C11H11F13NO2S+ 1 468.0297 2.17 + 513.0878 C13H18F13N2O2S+ 1 513.0876 0.33 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 58.0651 66731532 731 + 65.0196 1217050.1 13 + 70.0651 2781681 30 + 84.0807 2370219.8 25 + 85.0887 10754593 117 + 86.0965 24681740 270 + 103.1228 3110778.8 34 + 439.9987 23080894 253 + 468.0308 4611984 50 + 513.0878 91133928 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200804.txt b/Eawag/MSBNK-Eawag-EQ01200804.txt new file mode 100644 index 00000000000..7807c4ceba9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200804.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01200804 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-e654b5914b9f56fc083b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 3.02 + 57.0572 C3H7N+ 1 57.0573 -0.99 + 58.0651 C3H8N+ 1 58.0651 -0.2 + 65.0198 C2H3F2+ 1 65.0197 1.27 + 68.9948 CF3+ 1 68.9947 1.72 + 70.0651 C4H8N+ 1 70.0651 -0.65 + 71.073 C4H9N+ 1 71.073 0.08 + 84.0808 C5H10N+ 1 84.0808 0.73 + 85.0887 C5H11N+ 1 85.0886 1.33 + 86.0964 C5H12N+ 1 86.0964 -0.35 + 95.0103 C3H2F3+ 1 95.0103 -0.18 + 113.0011 C3HF4+ 1 113.0009 2.2 + 376.0375 C6H12F12O2S+ 3 376.0361 3.63 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 56.0496 3167284.5 35 + 57.0572 1638328.9 18 + 58.0651 88604768 999 + 65.0198 3450526.8 38 + 68.9948 1507386 16 + 70.0651 8174625 92 + 71.073 1729463.5 19 + 84.0808 3782050.5 42 + 85.0887 9542185 107 + 86.0964 12912707 145 + 95.0103 1325539 14 + 113.0011 1785388.5 20 + 376.0375 5071534 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200805.txt b/Eawag/MSBNK-Eawag-EQ01200805.txt new file mode 100644 index 00000000000..98a38667431 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200805.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01200805 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-15b264bac3a696f9aca3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.94 + 57.0573 C3H7N+ 1 57.0573 -0.26 + 58.0651 C3H8N+ 1 58.0651 0 + 65.0198 C2H3F2+ 1 65.0197 0.68 + 68.9947 CF3+ 1 68.9947 -0.05 + 70.0652 C4H8N+ 1 70.0651 0.65 + 71.0732 C4H9N+ 1 71.073 2.87 + 72.0807 C4H10N+ 1 72.0808 -0.9 + 77.0197 C3H3F2+ 1 77.0197 -0.53 + 84.0807 C5H10N+ 1 84.0808 -0.91 + 85.0885 C5H11N+ 1 85.0886 -0.82 + 86.0966 C5H12N+ 1 86.0964 2.58 + 95.0103 C3H2F3+ 1 95.0103 -0.34 + 113.0008 C3HF4+ 1 113.0009 -0.64 + 130.9916 C3F5+ 1 130.9915 1.35 + 162.9979 C12F+ 3 162.9979 0.43 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 56.0494 4349188 42 + 57.0573 1493080.4 14 + 58.0651 101141104 999 + 65.0198 6848828 67 + 68.9947 5059605.5 49 + 70.0652 12598808 124 + 71.0732 3195341.8 31 + 72.0807 1322011.1 13 + 77.0197 1677495.6 16 + 84.0807 7478410 73 + 85.0885 4610283 45 + 86.0966 7780928.5 76 + 95.0103 1943689.1 19 + 113.0008 4628227 45 + 130.9916 2416739.2 23 + 162.9979 1211891 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200806.txt b/Eawag/MSBNK-Eawag-EQ01200806.txt new file mode 100644 index 00000000000..2a36912f2f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200806.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01200806 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-50eadffd970e05854e3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.85 + 57.0572 C3H7N+ 1 57.0573 -1.33 + 58.0651 C3H8N+ 1 58.0651 0.32 + 65.0197 C2H3F2+ 1 65.0197 -0.26 + 68.9947 CF3+ 1 68.9947 0.07 + 70.0651 C4H8N+ 1 70.0651 0 + 71.0731 C4H9N+ 1 71.073 1.59 + 72.0809 C4H10N+ 1 72.0808 1.85 + 77.0197 C3H3F2+ 1 77.0197 -0.33 + 84.0809 C5H10N+ 1 84.0808 1.72 + 85.0886 C5H11N+ 1 85.0886 -0.11 + 86.0965 C5H12N+ 1 86.0964 0.89 + 95.0105 C3H2F3+ 1 95.0103 2.07 + 113.0009 C3HF4+ 1 113.0009 0.04 + 130.9914 C3F5+ 2 130.9915 -0.28 + 162.9981 C12F+ 3 162.9979 1.65 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 56.0495 5028957.5 58 + 57.0572 1277865.6 14 + 58.0651 85557064 999 + 65.0197 7210651 84 + 68.9947 7509457 87 + 70.0651 12368324 144 + 71.0731 2290730.8 26 + 72.0809 1660668.1 19 + 77.0197 2032470.2 23 + 84.0809 7043756 82 + 85.0886 1117606.5 13 + 86.0965 2843178.8 33 + 95.0105 2535906 29 + 113.0009 5999320 70 + 130.9914 2377654.2 27 + 162.9981 2998368.2 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200807.txt b/Eawag/MSBNK-Eawag-EQ01200807.txt new file mode 100644 index 00000000000..8996be55d40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200807.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01200807 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-e814dbc4a65519080b75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.11 + 57.0575 C3H7N+ 1 57.0573 4.16 + 58.0651 C3H8N+ 1 58.0651 0.39 + 65.0198 C2H3F2+ 1 65.0197 0.8 + 68.9947 CF3+ 1 68.9947 0.29 + 70.0651 C4H8N+ 1 70.0651 -0.11 + 77.0197 C3H3F2+ 1 77.0197 -0.33 + 84.0806 C5H10N+ 1 84.0808 -2.54 + 95.0104 C3H2F3+ 1 95.0103 0.79 + 113.0009 C3HF4+ 1 113.0009 0.51 + 130.9918 C3F5+ 1 130.9915 2.63 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0495 6380564.5 89 + 57.0575 1845611.5 25 + 58.0651 71389624 999 + 65.0198 9157046 128 + 68.9947 15355630 214 + 70.0651 7928406.5 110 + 77.0197 2442501.8 34 + 84.0806 4694157 65 + 95.0104 1734569.9 24 + 113.0009 5209215 72 + 130.9918 2892158.2 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200808.txt b/Eawag/MSBNK-Eawag-EQ01200808.txt new file mode 100644 index 00000000000..783c9afe341 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200808.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01200808 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aor-9000000000-035cf41a367cfb67e094 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.38 + 58.0651 C3H8N+ 1 58.0651 0.32 + 65.0197 C2H3F2+ 1 65.0197 0.09 + 68.9947 CF3+ 1 68.9947 0.29 + 70.0651 C4H8N+ 1 70.0651 -0.87 + 84.0807 C5H10N+ 1 84.0808 -0.54 + 113.0012 C3HF4+ 1 113.0009 2.61 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0495 6206299 115 + 58.0651 53659936 999 + 65.0197 7737527 144 + 68.9947 22203340 413 + 70.0651 4499594 83 + 84.0807 2220615 41 + 113.0012 2889661 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200809.txt b/Eawag/MSBNK-Eawag-EQ01200809.txt new file mode 100644 index 00000000000..9504355616a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200809.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01200809 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-544 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.886 min +MS$FOCUSED_ION: BASE_PEAK 513.0873 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.0876 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aor-9000000000-52f224c92337793df39e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.11 + 58.0651 C3H8N+ 1 58.0651 0.39 + 65.0198 C2H3F2+ 1 65.0197 1.73 + 68.9947 CF3+ 1 68.9947 0.51 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0495 4458522 136 + 58.0651 32533008 999 + 65.0198 3915157.8 120 + 68.9947 24093616 739 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200851.txt b/Eawag/MSBNK-Eawag-EQ01200851.txt new file mode 100644 index 00000000000..e019c433fbc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200851.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01200851 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0906800000-159826349230af149518 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9703 HO2S- 1 64.9703 0.5 + 82.961 FO2S- 1 82.9609 1.68 + 163.0547 C5H11N2O2S- 3 163.0547 0.23 + 165.0701 C5H13N2O2S- 2 165.0703 -1.1 + 248.9956 C5H2F9O- 5 248.9967 -4.78 + 307.0675 C13H9F6N2- 7 307.0675 -0.26 + 327.0738 C13H10F7N2- 7 327.0738 -0.03 + 367.0864 C13H12F9N2- 3 367.0862 0.53 + 383.0822 C13H12F9N2O- 4 383.0811 2.73 + 451.0544 C13H13F10N2O2S- 1 451.0544 0.11 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 64.9703 38254.8 14 + 82.961 133596.5 51 + 163.0547 28702.9 11 + 165.0701 2576145 999 + 248.9956 154558.4 59 + 307.0675 65243.4 25 + 327.0738 290661 112 + 367.0864 1286198.2 498 + 383.0822 96590 37 + 451.0544 2508711.5 972 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200852.txt b/Eawag/MSBNK-Eawag-EQ01200852.txt new file mode 100644 index 00000000000..0109d859590 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200852.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01200852 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-4925000000-8267863cb51f54ff7756 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.41 + 64.9703 HO2S- 1 64.9703 -0.09 + 82.9608 FO2S- 1 82.9609 -0.26 + 108.0121 C2H6NO2S- 1 108.0125 -3.01 + 147.0602 C5H11N2OS- 1 147.0598 2.69 + 163.0543 C5H11N2O2S- 1 163.0547 -2.11 + 165.0702 C5H13N2O2S- 3 165.0703 -0.73 + 194.0228 C10H3F3N- 3 194.0223 2.71 + 207.0609 C7H12FN2O2S- 2 207.0609 0.17 + 242.9861 C6F9- 2 242.9862 -0.51 + 248.9957 C5H2F9O- 6 248.9967 -4.16 + 263.0182 F12H5NO- 6 263.0185 -1.33 + 266.9869 C8F9- 4 266.9862 2.81 + 270.0158 C7H4F8NO- 4 270.0171 -4.8 + 280.9894 C8F9N- 5 280.9893 0.43 + 307.0677 C13H9F6N2- 6 307.0675 0.54 + 327.074 C13H10F7N2- 6 327.0738 0.72 + 367.0865 C13H12F9N2- 2 367.0862 0.86 + 383.0802 C13H12F9N2O- 3 383.0811 -2.45 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9625 264148.5 84 + 64.9703 955237.1 306 + 82.9608 370416 118 + 108.0121 83484.8 26 + 147.0602 66814.3 21 + 163.0543 262492.8 84 + 165.0702 3112593 999 + 194.0228 41872 13 + 207.0609 78160.2 25 + 242.9861 75990.2 24 + 248.9957 475026.9 152 + 263.0182 132934.5 42 + 266.9869 125629.5 40 + 270.0158 53106.8 17 + 280.9894 148332.7 47 + 307.0677 258007.3 82 + 327.074 605921.2 194 + 367.0865 1103400.9 354 + 383.0802 402895.6 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200853.txt b/Eawag/MSBNK-Eawag-EQ01200853.txt new file mode 100644 index 00000000000..8de7f205197 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200853.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01200853 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9320000000-7932f28b5633109ba950 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.07 + 64.9703 HO2S- 1 64.9703 -0.21 + 82.9609 FO2S- 1 82.9609 0.66 + 108.0126 C2H6NO2S- 2 108.0125 1.09 + 147.0598 C5H11N2OS- 1 147.0598 0.51 + 161.9975 C6F4N- 2 161.9972 1.64 + 163.0544 C5H11N2O2S- 2 163.0547 -1.46 + 165.0702 C5H13N2O2S- 3 165.0703 -0.73 + 194.0221 C2H4F8N- 3 194.0221 -0.49 + 207.0605 C7H12FN2O2S- 4 207.0609 -1.82 + 211.9941 C7F6N- 3 211.994 0.35 + 216.9901 C7F7- 3 216.9894 3.37 + 242.987 C6F9- 3 242.9862 3.38 + 248.9958 C5H2F9O- 6 248.9967 -3.86 + 266.9867 C8F9- 5 266.9862 2.12 + 280.9895 C8F9N- 5 280.9893 0.86 + 307.0678 C13H9F6N2- 6 307.0675 0.84 + 327.0742 C13H10F7N2- 6 327.0738 1.28 + 367.0858 C13H12F9N2- 3 367.0862 -1.05 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9624 1717265 640 + 64.9703 2678760.2 999 + 82.9609 241683.6 90 + 108.0126 84287.3 31 + 147.0598 90144.5 33 + 161.9975 185265.3 69 + 163.0544 49598.9 18 + 165.0702 1362966.9 508 + 194.0221 40988.7 15 + 207.0605 47641.4 17 + 211.9941 74236.5 27 + 216.9901 117541.8 43 + 242.987 129881 48 + 248.9958 432623.4 161 + 266.9867 211340 78 + 280.9895 415161.8 154 + 307.0678 89754.4 33 + 327.0742 155257.3 57 + 367.0858 96762.4 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200854.txt b/Eawag/MSBNK-Eawag-EQ01200854.txt new file mode 100644 index 00000000000..f1d9a99afc8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200854.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01200854 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9110000000-3db7700f33ee75f438df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.07 + 64.9703 HO2S- 1 64.9703 -0.21 + 82.9609 FO2S- 1 82.9609 0.48 + 112.0006 C5F2N- 1 112.0004 1.42 + 120.9639 C2FNO2S- 1 120.9639 0.02 + 147.0596 C5H11N2OS- 1 147.0598 -1.15 + 161.9972 C6F4N- 2 161.9972 0.04 + 165.0702 C5H13N2O2S- 3 165.0703 -1.01 + 194.022 C2H4F8N- 3 194.0221 -0.57 + 211.9944 C7F6N- 5 211.994 1.5 + 216.9894 C7F7- 2 216.9894 0.06 + 223.9933 C8H4F4OS- 6 223.9924 4.02 + 228.9906 C5HF8O- 3 228.9905 0.17 + 242.9862 C6F9- 3 242.9862 0.12 + 248.9962 C5H2F9O- 5 248.9967 -2.2 + 263.0183 F12H5NO- 5 263.0185 -0.75 + 266.9849 C8H3F4N2O2S- 5 266.9857 -2.77 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.9624 3066432.5 999 + 64.9703 2894870.5 943 + 82.9609 147583.7 48 + 112.0006 87756.8 28 + 120.9639 46840.6 15 + 147.0596 57325 18 + 161.9972 331189 107 + 165.0702 238886 77 + 194.022 51269.1 16 + 211.9944 132283.8 43 + 216.9894 163467 53 + 223.9933 62651.2 20 + 228.9906 204735.1 66 + 242.9862 87017.1 28 + 248.9962 221802.6 72 + 263.0183 102860.8 33 + 266.9849 209086.6 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200855.txt b/Eawag/MSBNK-Eawag-EQ01200855.txt new file mode 100644 index 00000000000..aa94c360085 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200855.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01200855 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-b5539673bef838a6027b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.01 + 64.9703 HO2S- 1 64.9703 -0.09 + 82.9609 FO2S- 1 82.9609 0.11 + 112.0003 C5F2N- 2 112.0004 -0.76 + 192.9894 C5F7- 2 192.9894 0.38 + 194.0226 C10H3F3N- 4 194.0223 1.37 + 211.9944 C7F6N- 5 211.994 1.72 + 216.9896 C7F7- 3 216.9894 0.83 + 266.9859 C8H3F4N2O2S- 3 266.9857 0.77 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.9624 4209758.5 999 + 64.9703 2318376.2 550 + 82.9609 96964.4 23 + 112.0003 145878.4 34 + 192.9894 40609.4 9 + 194.0226 47949.7 11 + 211.9944 40083.4 9 + 216.9896 180930.5 42 + 266.9859 139772 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200856.txt b/Eawag/MSBNK-Eawag-EQ01200856.txt new file mode 100644 index 00000000000..0c6d905ae3d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200856.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01200856 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-b69b2c5308a45c133c4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.01 + 64.9703 HO2S- 1 64.9703 -0.09 + 82.9607 FO2S- 1 82.9609 -1.54 + 97.9976 C5F2- 1 97.9974 2.16 + 112.0005 C5F2N- 2 112.0004 0.6 + 161.9972 C6F4N- 2 161.9972 -0.34 + 216.9902 C7F7- 3 216.9894 3.86 + 228.99 C5HF8O- 5 228.9905 -2.3 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.9624 4022745.8 999 + 64.9703 1736879.8 431 + 82.9607 66794.7 16 + 97.9976 65244.7 16 + 112.0005 68380.9 16 + 161.9972 75257.1 18 + 216.9902 94104.8 23 + 228.99 49970 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200857.txt b/Eawag/MSBNK-Eawag-EQ01200857.txt new file mode 100644 index 00000000000..7037c0eab03 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200857.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01200857 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-890d6f4c7c31daa040db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.19 + 64.9702 HO2S- 1 64.9703 -0.44 + 92.9956 C3F3- 1 92.9958 -1.71 + 116.9955 C5F3- 1 116.9958 -1.99 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9624 4485906 999 + 64.9702 1265506.1 281 + 92.9956 36727.8 8 + 116.9955 40782.3 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200858.txt b/Eawag/MSBNK-Eawag-EQ01200858.txt new file mode 100644 index 00000000000..dc4b0a6601a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200858.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01200858 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-c0792e9230ad7b4fc485 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.07 + 64.9703 HO2S- 1 64.9703 0.03 + 97.9971 C5F2- 1 97.9974 -2.43 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 63.9624 3724505 999 + 64.9703 757286.1 203 + 97.9971 25063.9 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200859.txt b/Eawag/MSBNK-Eawag-EQ01200859.txt new file mode 100644 index 00000000000..4cc130c0539 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200859.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01200859 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12008 +CH$NAME: 6:2 Fluorotelomer sulfonamide alkylamine (6:2 FTAA) +CH$NAME: N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F13N2O2S +CH$EXACT_MASS: 512.0803151 +CH$SMILES: CN(C)CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3 +CH$LINK: PUBCHEM CID:89927646 +CH$LINK: INCHIKEY TZIPMEZQXPAKPK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-542 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.896 min +MS$FOCUSED_ION: BASE_PEAK 511.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-8e9401a281c6f9bd626f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.36 + 64.9702 HO2S- 1 64.9703 -1.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 63.9624 2948225 999 + 64.9702 355891 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200901.txt b/Eawag/MSBNK-Eawag-EQ01200901.txt new file mode 100644 index 00000000000..a04fa46498c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200901.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01200901 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-6115eca19fcc3cccd125 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0575 C3H7N+ 1 57.0573 3.76 + 276.0431 C7H7F9N+ 1 276.0429 0.49 + 340.005 C7H7F9NO2S+ 1 340.0048 0.38 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0575 12857.3 5 + 276.0431 10013.9 4 + 340.005 2378822.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200902.txt b/Eawag/MSBNK-Eawag-EQ01200902.txt new file mode 100644 index 00000000000..f3223c48ada --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200902.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01200902 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-5119000000-0af8032f31c0af2e2d8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.3 + 57.0573 C3H7N+ 1 57.0573 0.41 + 68.9946 CF3+ 1 68.9947 -0.6 + 91.0088 C2H5NOS+ 1 91.0086 1.99 + 104.0167 C3H6NOS+ 1 104.0165 2.18 + 121.0193 C3H7NO2S+ 1 121.0192 0.77 + 130.9915 C3F5+ 1 130.9915 0.07 + 276.043 C7H7F9N+ 1 276.0429 0.27 + 340.005 C7H7F9NO2S+ 1 340.0048 0.47 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0495 139316.4 208 + 57.0573 182134.2 272 + 68.9946 54227.3 81 + 91.0088 10857.9 16 + 104.0167 18197.8 27 + 121.0193 14765.8 22 + 130.9915 89076 133 + 276.043 136942.5 205 + 340.005 666545.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200903.txt b/Eawag/MSBNK-Eawag-EQ01200903.txt new file mode 100644 index 00000000000..62e4f674f24 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200903.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01200903 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0api-9300000000-441375cf529b5da6d8bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.04 + 57.0573 C3H7N+ 1 57.0573 0.55 + 68.9947 CF3+ 1 68.9947 0.51 + 91.0086 C2H5NOS+ 1 91.0086 -0.44 + 105.0243 C3H7NOS+ 1 105.0243 0.51 + 121.0192 C3H7NO2S+ 1 121.0192 0.2 + 130.9915 C3F5+ 1 130.9915 0.53 + 276.0424 C7H7F9N+ 1 276.0429 -1.83 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0495 144654.1 675 + 57.0573 190681.4 890 + 68.9947 213949.7 999 + 91.0086 50086 233 + 105.0243 19951.8 93 + 121.0192 8358.5 39 + 130.9915 205353.8 958 + 276.0424 52091.2 243 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200904.txt b/Eawag/MSBNK-Eawag-EQ01200904.txt new file mode 100644 index 00000000000..191db654ead --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200904.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01200904 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-067i-9200000000-2b0775c6187873cbf699 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.51 + 57.0573 C3H7N+ 1 57.0573 0.75 + 68.9947 CF3+ 1 68.9947 0.29 + 91.0086 C2H5NOS+ 1 91.0086 -0.03 + 105.0244 C3H7NOS+ 1 105.0243 1.23 + 130.9915 C3F5+ 1 130.9915 0.18 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0494 131387.7 408 + 57.0573 143167 445 + 68.9947 321194.3 999 + 91.0086 56226.6 174 + 105.0244 15602 48 + 130.9915 164576.7 511 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200905.txt b/Eawag/MSBNK-Eawag-EQ01200905.txt new file mode 100644 index 00000000000..219fae8f113 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200905.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01200905 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-9200000000-20316c577db8cda865f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.03 + 57.0574 C3H7N+ 1 57.0573 0.95 + 68.9947 CF3+ 1 68.9947 0.51 + 91.0086 C2H5NOS+ 1 91.0086 -0.11 + 105.0243 C3H7NOS+ 1 105.0243 0.36 + 130.9914 C3F5+ 1 130.9915 -0.16 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0495 119437.1 335 + 57.0574 68523.6 192 + 68.9947 355844.9 999 + 91.0086 45021.7 126 + 105.0243 7823.2 21 + 130.9914 142181.5 399 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200906.txt b/Eawag/MSBNK-Eawag-EQ01200906.txt new file mode 100644 index 00000000000..b4a2b8e1f6c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200906.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01200906 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-e4f0b01986d1b7009275 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.51 + 57.0573 C3H7N+ 1 57.0573 -0.52 + 66.999 CHF2O+ 1 66.999 -0.31 + 68.9947 CF3+ 1 68.9947 0.29 + 91.0088 C2H5NOS+ 1 91.0086 2.24 + 130.9916 C3F5+ 1 130.9915 0.88 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0494 88586.5 264 + 57.0573 28078.9 83 + 66.999 6332.4 18 + 68.9947 334392.5 999 + 91.0088 22614.7 67 + 130.9916 92232.1 275 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200907.txt b/Eawag/MSBNK-Eawag-EQ01200907.txt new file mode 100644 index 00000000000..2677a837d20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200907.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01200907 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-b773080a93194f13c722 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.11 + 66.999 CHF2O+ 1 66.999 0.15 + 68.9947 CF3+ 1 68.9947 0.4 + 130.9914 C3F5+ 1 130.9915 -0.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0495 54045.7 146 + 66.999 7478.3 20 + 68.9947 367999.5 999 + 130.9914 21697.3 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200908.txt b/Eawag/MSBNK-Eawag-EQ01200908.txt new file mode 100644 index 00000000000..551055156d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200908.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01200908 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-51fb79b2d480cadea901 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.57 + 68.9947 CF3+ 1 68.9947 0.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 56.0495 31151.7 92 + 68.9947 337925.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01200909.txt b/Eawag/MSBNK-Eawag-EQ01200909.txt new file mode 100644 index 00000000000..36d4a56aee2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01200909.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01200909 +RECORD_TITLE: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12009 +CH$NAME: N-Methyl perfluorobutane sulfonamidoethanol (N-MeFBSE) +CH$NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H8F9NO3S +CH$EXACT_MASS: 357.00811775 +CH$SMILES: CN(CCO)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H8F9NO3S/c1-17(2-3-18)21(19,20)7(15,16)5(10,11)4(8,9)6(12,13)14/h18H,2-3H2,1H3 +CH$LINK: PUBCHEM CID:118688 +CH$LINK: INCHIKEY DSRUAYIFDCHEEV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.917 min +MS$FOCUSED_ION: BASE_PEAK 379.9973 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-36da4a22a3d9711dac96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 2.48 + 66.999 CHF2O+ 1 66.999 0.72 + 68.9947 CF3+ 1 68.9947 0.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 56.0496 12328.4 44 + 66.999 15059.1 54 + 68.9947 275063 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207001.txt b/Eawag/MSBNK-Eawag-EQ01207001.txt new file mode 100644 index 00000000000..975631105c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207001.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01207001 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000090000-6645375784fe421ec832 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 444.0174 C20H12Cl2F4NO2+ 11 444.0176 -0.44 + 581.0323 C23H19Cl2F4N2O5S+ 1 581.0322 0.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 444.0174 2971414 81 + 581.0323 36251056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207002.txt b/Eawag/MSBNK-Eawag-EQ01207002.txt new file mode 100644 index 00000000000..aa88f998914 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207002.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01207002 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0000900000-1dd08e4bd92a4809e9c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0624 C9H8+ 1 116.0621 3.05 + 120.9957 C3H5O3S+ 4 120.9954 2.96 + 129.0699 C10H9+ 1 129.0699 0.13 + 150.0216 C4H8NO3S+ 4 150.0219 -2.22 + 155.0734 C5H15O3S+ 4 155.0736 -1.39 + 158.0598 C10H8NO+ 2 158.06 -1.32 + 186.0548 C11H8NO2+ 6 186.055 -0.68 + 252.0634 C10H14F2O3S+ 11 252.0626 2.91 + 443.0332 C20H17Cl2F2NO2S+ 12 443.032 2.76 + 444.0176 C20H12Cl2F4NO2+ 11 444.0176 0.11 + 581.0327 C23H19Cl2F4N2O5S+ 1 581.0322 0.77 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 116.0624 126166.8 6 + 120.9957 69564 3 + 129.0699 230559.7 11 + 150.0216 267590.8 13 + 155.0734 40493.6 2 + 158.0598 64026.2 3 + 186.0548 179115.6 9 + 252.0634 110454 5 + 443.0332 1085285.4 55 + 444.0176 19602332 999 + 581.0327 1408459.9 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207003.txt b/Eawag/MSBNK-Eawag-EQ01207003.txt new file mode 100644 index 00000000000..20a5967642c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207003.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01207003 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900100000-99bf51de27a46e4c000c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9946 CF3+ 1 68.9947 -1.59 + 78.9851 CH3O2S+ 1 78.9848 3.74 + 91.054 C7H7+ 1 91.0542 -2.84 + 103.0539 C8H7+ 2 103.0542 -3.35 + 105.0698 C8H9+ 1 105.0699 -0.48 + 115.0542 C9H7+ 1 115.0542 -0.12 + 116.062 C9H8+ 1 116.0621 -0.56 + 120.9952 C3H5O3S+ 1 120.9954 -1.45 + 128.0501 C3H12O3S+ 3 128.0502 -0.26 + 128.0619 C10H8+ 2 128.0621 -1.08 + 129.0698 C10H9+ 2 129.0699 -0.35 + 131.049 C9H7O+ 3 131.0491 -0.95 + 133.0647 CH13N2O3S+ 3 133.0641 3.89 + 141.0698 C11H9+ 3 141.0699 -0.89 + 142.0651 C10H8N+ 3 142.0651 -0.1 + 143.0606 C9H7N2+ 4 143.0604 1.86 + 143.0734 C10H9N+ 3 143.073 3.12 + 145.0647 C10H9O+ 3 145.0648 -0.43 + 146.0599 C9H8NO+ 2 146.06 -1.23 + 154.0657 C11H8N+ 4 154.0651 3.66 + 155.0731 C5H15O3S+ 3 155.0736 -3.36 + 156.0809 C11H10N+ 4 156.0808 0.52 + 157.0646 C11H9O+ 4 157.0648 -1.27 + 158.0597 C10H8NO+ 2 158.06 -2 + 172.9673 C3H6ClO4S+ 8 172.967 1.8 + 173.0708 C10H9N2O+ 4 173.0709 -0.56 + 174.0554 C10H8NO2+ 7 174.055 2.38 + 186.055 C11H8NO2+ 6 186.055 0.31 + 190.946 C7H2Cl2FO+ 2 190.9461 -0.48 + 212.9482 C7H2Cl2F3+ 4 212.948 0.77 + 252.0637 C10H14F2O3S+ 13 252.0626 4.19 + 414.0058 C22H7ClF4O2+ 17 414.0065 -1.76 + 443.0337 C20H17Cl2F2NO2S+ 13 443.032 3.93 + 444.0176 C20H12Cl2F4NO2+ 11 444.0176 0.04 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 68.9946 131204.1 62 + 78.9851 159066 76 + 91.054 51360.8 24 + 103.0539 177376.8 84 + 105.0698 226935.2 108 + 115.0542 1413394.8 677 + 116.062 853835.3 409 + 120.9952 84745.4 40 + 128.0501 51710.8 24 + 128.0619 550852.9 263 + 129.0698 2085504.4 999 + 131.049 90311.2 43 + 133.0647 202860.8 97 + 141.0698 674111.4 322 + 142.0651 1224333.4 586 + 143.0606 468204.3 224 + 143.0734 36430.7 17 + 145.0647 334547.6 160 + 146.0599 130806.3 62 + 154.0657 55731.1 26 + 155.0731 609342.4 291 + 156.0809 1320921 632 + 157.0646 113082.1 54 + 158.0597 381395.1 182 + 172.9673 43458.1 20 + 173.0708 40352.5 19 + 174.0554 142672.8 68 + 186.055 1125289 539 + 190.946 929941.9 445 + 212.9482 178640.4 85 + 252.0637 333153.7 159 + 414.0058 125169 59 + 443.0337 274296.6 131 + 444.0176 1842760.5 882 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207004.txt b/Eawag/MSBNK-Eawag-EQ01207004.txt new file mode 100644 index 00000000000..1f8b7ed6734 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207004.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01207004 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016u-0900000000-f2703a2f28a42d4cd4ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9946 CF3+ 1 68.9947 -0.27 + 77.0384 C6H5+ 1 77.0386 -1.9 + 78.9848 CH3O2S+ 1 78.9848 -0.31 + 91.0543 C7H7+ 1 91.0542 1.35 + 103.0542 C8H7+ 1 103.0542 -0.46 + 104.0495 C7H6N+ 1 104.0495 0.55 + 105.0703 C8H9+ 1 105.0699 4.45 + 115.0542 C9H7+ 1 115.0542 -0.31 + 116.0504 C5H7FNO+ 2 116.0506 -1.51 + 116.062 C9H8+ 1 116.0621 -0.04 + 117.0575 C8H7N+ 2 117.0573 1.76 + 117.0699 C9H9+ 1 117.0699 -0.09 + 127.0542 C10H7+ 2 127.0542 -0.32 + 128.0501 C3H12O3S+ 4 128.0502 -0.61 + 128.0619 C10H8+ 2 128.0621 -1.08 + 129.0699 C10H9+ 2 129.0699 -0.11 + 130.0652 C9H8N+ 3 130.0651 0.51 + 131.0492 C9H7O+ 2 131.0491 0.22 + 132.0569 C9H8O+ 3 132.057 -0.81 + 133.0644 CH13N2O3S+ 3 133.0641 1.59 + 140.0493 C10H6N+ 2 140.0495 -1.34 + 141.0571 CH11F2O5+ 2 141.0569 1.27 + 141.0698 C11H9+ 3 141.0699 -0.57 + 142.0651 C10H8N+ 3 142.0651 -0.1 + 143.0603 C9H7N2+ 3 143.0604 -0.6 + 143.0734 C10H9N+ 4 143.073 3.33 + 144.0571 C10H8O+ 2 144.057 0.72 + 144.0808 C10H10N+ 3 144.0808 0.04 + 145.0646 C10H9O+ 3 145.0648 -1.06 + 146.0602 C9H8NO+ 3 146.06 1.18 + 154.0652 C11H8N+ 4 154.0651 0.49 + 155.073 C5H15O3S+ 4 155.0736 -4.24 + 156.0444 C10H6NO+ 3 156.0444 0.19 + 156.0807 C11H10N+ 3 156.0808 -0.65 + 157.0646 C11H9O+ 4 157.0648 -0.98 + 158.0599 C10H8NO+ 2 158.06 -0.94 + 172.967 C3H6ClO4S+ 7 172.967 -0.05 + 173.0711 C10H9N2O+ 4 173.0709 0.76 + 174.0545 C10H8NO2+ 3 174.055 -2.36 + 176.967 C7H4Cl2F+ 5 176.9669 0.98 + 186.055 C11H8NO2+ 6 186.055 0.31 + 190.946 C7H2Cl2FO+ 2 190.9461 -0.88 + 212.9481 C7H2Cl2F3+ 3 212.948 0.27 + 357.999 C19H6ClF3O2+ 21 358.0003 -3.55 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 68.9946 439234.4 111 + 77.0384 59151.2 15 + 78.9848 383279.4 97 + 91.0543 87705.1 22 + 103.0542 683416.7 174 + 104.0495 62973.8 16 + 105.0703 65135.6 16 + 115.0542 3919217.5 999 + 116.0504 55835.2 14 + 116.062 726977.2 185 + 117.0575 88105.7 22 + 117.0699 37724.5 9 + 127.0542 87120.9 22 + 128.0501 125487.4 31 + 128.0619 2297261.5 585 + 129.0699 1721448.4 438 + 130.0652 309751.8 78 + 131.0492 119947 30 + 132.0569 29099.9 7 + 133.0644 89905 22 + 140.0493 83995.9 21 + 141.0571 80407.5 20 + 141.0698 507716.3 129 + 142.0651 1410678.1 359 + 143.0603 298650.7 76 + 143.0734 106503.1 27 + 144.0571 57868.7 14 + 144.0808 81275.5 20 + 145.0646 318504.2 81 + 146.0602 169253.2 43 + 154.0652 154897.4 39 + 155.073 381756 97 + 156.0444 91616.9 23 + 156.0807 539235.8 137 + 157.0646 100754.1 25 + 158.0599 311777.7 79 + 172.967 93452.6 23 + 173.0711 89183.7 22 + 174.0545 206095.4 52 + 176.967 38380 9 + 186.055 650863.8 165 + 190.946 2274289.2 579 + 212.9481 245566.6 62 + 357.999 57925.5 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207005.txt b/Eawag/MSBNK-Eawag-EQ01207005.txt new file mode 100644 index 00000000000..f9a3ef632ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207005.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ01207005 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-1900000000-010e9325817a91dd6805 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.3 + 68.9947 CF3+ 1 68.9947 0.18 + 77.0389 C6H5+ 1 77.0386 4.54 + 78.9848 CH3O2S+ 1 78.9848 -0.41 + 89.0384 C7H5+ 1 89.0386 -1.67 + 91.0541 C7H7+ 1 91.0542 -1.5 + 95.0492 C6H7O+ 2 95.0491 0.9 + 102.0464 C8H6+ 1 102.0464 0.26 + 103.0542 C8H7+ 1 103.0542 -0.53 + 104.0491 C7H6N+ 1 104.0495 -4 + 105.0445 C6H5N2+ 1 105.0447 -2.32 + 114.0462 C9H6+ 2 114.0464 -1.8 + 115.0542 C9H7+ 1 115.0542 -0.18 + 116.062 C9H8+ 2 116.0621 -0.63 + 117.0575 C8H7N+ 2 117.0573 1.3 + 127.0538 C10H7+ 2 127.0542 -3.14 + 128.062 C10H8+ 2 128.0621 -0.36 + 129.0698 C10H9+ 2 129.0699 -0.46 + 130.0651 C9H8N+ 2 130.0651 -0.43 + 131.0495 C9H7O+ 2 131.0491 2.55 + 140.0495 C10H6N+ 3 140.0495 -0.03 + 141.0699 C11H9+ 3 141.0699 -0.03 + 142.0651 C10H8N+ 3 142.0651 0.12 + 143.0604 C9H7N2+ 4 143.0604 0.15 + 143.0732 C10H9N+ 3 143.073 1.84 + 145.0645 C10H9O+ 3 145.0648 -2.32 + 146.0601 C9H8NO+ 3 146.06 0.34 + 154.0648 C11H8N+ 4 154.0651 -2.18 + 155.0602 C10H7N2+ 3 155.0604 -1.05 + 155.0738 C5H15O3S+ 4 155.0736 1.07 + 156.0439 C10H6NO+ 2 156.0444 -2.84 + 156.0811 C11H10N+ 3 156.0808 1.99 + 158.0602 C10H8NO+ 3 158.06 0.99 + 171.0551 C10H7N2O+ 5 171.0553 -0.95 + 172.0387 C2H9ClF4N2+ 4 172.0385 1.44 + 174.0548 C10H8NO2+ 4 174.055 -0.69 + 212.9487 C7H2Cl2F3+ 4 212.948 3.2 + 267.0378 C6H14ClF2N2O3S+ 15 267.0376 0.82 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 65.0385 57422.1 11 + 68.9947 443431 89 + 77.0389 169101.3 33 + 78.9848 512595.4 102 + 89.0384 272341.4 54 + 91.0541 147420.8 29 + 95.0492 94916 19 + 102.0464 55467.8 11 + 103.0542 854336.2 171 + 104.0491 123325.8 24 + 105.0445 58649.5 11 + 114.0462 53732.9 10 + 115.0542 4976205.5 999 + 116.062 420659.8 84 + 117.0575 85228.5 17 + 127.0538 214295.4 43 + 128.062 3539978.2 710 + 129.0698 854606.6 171 + 130.0651 207713.2 41 + 131.0495 108910.9 21 + 140.0495 159734.7 32 + 141.0699 244572.4 49 + 142.0651 1014917.1 203 + 143.0604 124152.8 24 + 143.0732 107717.2 21 + 145.0645 208234.1 41 + 146.0601 92164.2 18 + 154.0648 188816 37 + 155.0602 280635.7 56 + 155.0738 87791.1 17 + 156.0439 100495.3 20 + 156.0811 189823.4 38 + 158.0602 187658.9 37 + 171.0551 86393.2 17 + 172.0387 59375.4 11 + 174.0548 129251.1 25 + 212.9487 217356.4 43 + 267.0378 52482.1 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207006.txt b/Eawag/MSBNK-Eawag-EQ01207006.txt new file mode 100644 index 00000000000..f29e757fe01 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207006.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Eawag-EQ01207006 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-1900000000-b125cc95a18126b29fc1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.4 + 68.9947 CF3+ 1 68.9947 0.18 + 77.0386 C6H5+ 1 77.0386 -0.32 + 78.0463 C6H6+ 1 78.0464 -1.11 + 78.9848 CH3O2S+ 1 78.9848 -0.12 + 89.0386 C7H5+ 1 89.0386 -0.13 + 90.0462 C7H6+ 1 90.0464 -2.05 + 91.0544 C7H7+ 1 91.0542 1.6 + 95.0491 C6H7O+ 1 95.0491 -0.62 + 102.0465 C8H6+ 1 102.0464 0.49 + 103.0542 C8H7+ 1 103.0542 -0.46 + 104.0494 C7H6N+ 1 104.0495 -1.07 + 105.0449 C6H5N2+ 1 105.0447 1.24 + 114.0463 C9H6+ 2 114.0464 -1.13 + 115.0542 C9H7+ 1 115.0542 -0.12 + 116.0494 C8H6N+ 1 116.0495 -0.6 + 116.0618 C9H8+ 2 116.0621 -2.14 + 117.0573 C8H7N+ 1 117.0573 -0.13 + 127.0544 C10H7+ 1 127.0542 1.3 + 128.062 C10H8+ 2 128.0621 -0.24 + 129.07 C10H9+ 1 129.0699 1.07 + 130.0649 C9H8N+ 2 130.0651 -1.48 + 131.0489 C9H7O+ 2 131.0491 -1.64 + 140.0493 C10H6N+ 2 140.0495 -0.9 + 141.057 CH11F2O5+ 2 141.0569 0.62 + 141.0699 C11H9+ 3 141.0699 0.08 + 143.0603 C9H7N2+ 3 143.0604 -0.28 + 143.0727 C10H9N+ 2 143.073 -1.79 + 144.0436 ClFH12NO4+ 2 144.0433 1.78 + 144.0571 C10H8O+ 2 144.057 0.82 + 145.0647 C10H9O+ 3 145.0648 -0.53 + 146.0594 C9H8NO+ 3 146.06 -4.05 + 154.0651 C11H8N+ 4 154.0651 0 + 155.0604 C10H7N2+ 5 155.0604 0.13 + 156.044 C10H6NO+ 2 156.0444 -2.45 + 156.0807 C11H10N+ 3 156.0808 -0.75 + 162.9516 C6H2Cl2F+ 2 162.9512 2.11 + 171.0554 C10H7N2O+ 6 171.0553 0.47 + 172.0388 C2H9ClF4N2+ 4 172.0385 1.53 + 174.0544 C10H8NO2+ 4 174.055 -3.06 + 176.9667 C7H4Cl2F+ 4 176.9669 -1 + 187.0161 C9H3F4+ 9 187.0165 -2.18 + 190.9573 C6H2Cl2FN2+ 7 190.9574 -0.34 + 212.9483 C7H2Cl2F3+ 5 212.948 1.27 + 244.068 C3H19Cl2F3NO3+ 10 244.0689 -3.59 + 258.0715 C6H16ClF3NO4+ 12 258.0714 0.11 + 280.0436 C7H18Cl2F4S+ 12 280.0437 -0.49 + 283.0538 C23H7+ 14 283.0542 -1.58 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 65.0387 150950.1 28 + 68.9947 511074.1 95 + 77.0386 315835.4 59 + 78.0463 58531 10 + 78.9848 441783.8 82 + 89.0386 555594.1 103 + 90.0462 63513.3 11 + 91.0544 210046.8 39 + 95.0491 195024.3 36 + 102.0465 184718.1 34 + 103.0542 639537.1 119 + 104.0494 126424.8 23 + 105.0449 141802 26 + 114.0463 106674.1 19 + 115.0542 5344098 999 + 116.0494 110194.9 20 + 116.0618 320167.8 59 + 117.0573 72856.2 13 + 127.0544 332939.1 62 + 128.062 4038237.5 754 + 129.07 302597.1 56 + 130.0649 158362 29 + 131.0489 73541.1 13 + 140.0493 159820.2 29 + 141.057 124131.2 23 + 141.0699 127386.5 23 + 143.0603 43300.8 8 + 143.0727 68237 12 + 144.0436 33080.7 6 + 144.0571 50193.3 9 + 145.0647 156534.9 29 + 146.0594 63806.4 11 + 154.0651 187804.8 35 + 155.0604 316819.9 59 + 156.044 74593.5 13 + 156.0807 65875.4 12 + 162.9516 147939.2 27 + 171.0554 93611.4 17 + 172.0388 62056.7 11 + 174.0544 63460.3 11 + 176.9667 44210.7 8 + 187.0161 54993.7 10 + 190.9573 715995.2 133 + 212.9483 184862.7 34 + 244.068 30604.1 5 + 258.0715 43769.2 8 + 280.0436 103047.2 19 + 283.0538 51320.4 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207007.txt b/Eawag/MSBNK-Eawag-EQ01207007.txt new file mode 100644 index 00000000000..94ccee1a0b3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207007.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ01207007 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-3900000000-8ae28141ad85c62c0f48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -2.12 + 65.0385 C5H5+ 1 65.0386 -1.65 + 68.9946 CF3+ 1 68.9947 -1.26 + 75.0228 C6H3+ 1 75.0229 -1.05 + 76.0305 C6H4+ 1 76.0308 -3.19 + 77.0386 C6H5+ 1 77.0386 -0.12 + 78.0463 C6H6+ 1 78.0464 -1.7 + 78.9848 CH3O2S+ 1 78.9848 -0.12 + 88.0308 C7H4+ 1 88.0308 0.54 + 89.0385 C7H5+ 1 89.0386 -0.64 + 90.0462 C7H6+ 1 90.0464 -2.48 + 91.0543 C7H7+ 1 91.0542 0.34 + 95.0491 C6H7O+ 1 95.0491 -0.94 + 101.0389 C8H5+ 1 101.0386 2.96 + 102.0463 C8H6+ 1 102.0464 -0.56 + 103.0543 C8H7+ 1 103.0542 0.65 + 105.045 C6H5N2+ 2 105.0447 2.33 + 107.9763 C6HCl+ 1 107.9761 1.53 + 108.9841 C6H2Cl+ 1 108.984 0.97 + 113.0384 C9H5+ 2 113.0386 -1.29 + 114.046 C9H6+ 2 114.0464 -3.54 + 115.0541 C9H7+ 2 115.0542 -0.71 + 116.0501 C5H7FNO+ 2 116.0506 -4.4 + 117.0569 C8H7N+ 1 117.0573 -3.65 + 126.0461 C10H6+ 2 126.0464 -2.64 + 127.0541 C10H7+ 2 127.0542 -0.98 + 127.9823 C6H2ClF+ 2 127.9824 -0.2 + 128.0619 C10H8+ 2 128.0621 -0.84 + 129.0445 C8H5N2+ 2 129.0447 -1.96 + 130.065 C9H8N+ 2 130.0651 -1.25 + 140.0494 C10H6N+ 2 140.0495 -0.57 + 142.0651 C10H8N+ 3 142.0651 0.01 + 142.9449 C6HCl2+ 2 142.945 -0.34 + 145.0647 C10H9O+ 3 145.0648 -0.53 + 154.0651 C11H8N+ 4 154.0651 0 + 155.0602 C10H7N2+ 3 155.0604 -1.15 + 162.9513 C6H2Cl2F+ 2 162.9512 0.7 + 187.0161 C9H3F4+ 8 187.0165 -2.58 + 244.0681 C3H19Cl2F3NO3+ 10 244.0689 -3.09 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 63.0228 202381.3 48 + 65.0385 448015.4 108 + 68.9946 409877.6 99 + 75.0228 109234.5 26 + 76.0305 59809.4 14 + 77.0386 560227.6 135 + 78.0463 334158.8 80 + 78.9848 253833 61 + 88.0308 51524.1 12 + 89.0385 1172755.2 283 + 90.0462 88030.7 21 + 91.0543 203437.5 49 + 95.0491 331711 80 + 101.0389 74369.7 17 + 102.0463 734450.7 177 + 103.0543 382364.3 92 + 105.045 207501.3 50 + 107.9763 120945.9 29 + 108.9841 79674.6 19 + 113.0384 79303.2 19 + 114.046 164403 39 + 115.0541 4134983 999 + 116.0501 162923.7 39 + 117.0569 59959.9 14 + 126.0461 115870.5 27 + 127.0541 552791 133 + 127.9823 465312.4 112 + 128.0619 3225602.8 779 + 129.0445 102339.7 24 + 130.065 82462.7 19 + 140.0494 196661.8 47 + 142.0651 95305.7 23 + 142.9449 412230.6 99 + 145.0647 118893.7 28 + 154.0651 114629.8 27 + 155.0602 312094.1 75 + 162.9513 472041.7 114 + 187.0161 42407.8 10 + 244.0681 93931.2 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207008.txt b/Eawag/MSBNK-Eawag-EQ01207008.txt new file mode 100644 index 00000000000..9e1e845ec63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207008.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ01207008 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-5900000000-1d2d9157a9c0cd50f70f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0152 C5H2+ 1 62.0151 2.2 + 63.0229 C5H3+ 1 63.0229 0.12 + 65.0385 C5H5+ 1 65.0386 -1.18 + 68.9946 CF3+ 1 68.9947 -1.04 + 74.0153 C6H2+ 1 74.0151 2.27 + 75.0229 C6H3+ 1 75.0229 -0.03 + 76.0307 C6H4+ 1 76.0308 -0.88 + 77.0385 C6H5+ 1 77.0386 -0.71 + 78.0464 C6H6+ 1 78.0464 -0.03 + 78.9848 CH3O2S+ 1 78.9848 -0.7 + 87.0231 C7H3+ 1 87.0229 2.18 + 88.0307 C7H4+ 1 88.0308 -1.1 + 89.0385 C7H5+ 1 89.0386 -0.64 + 90.0463 C7H6+ 1 90.0464 -1.46 + 91.054 C7H7+ 1 91.0542 -2.34 + 93.0136 ClH10OS+ 2 93.0135 0.23 + 95.0491 C6H7O+ 1 95.0491 -0.54 + 96.9839 C5H2Cl+ 1 96.984 -0.15 + 101.0383 C8H5+ 2 101.0386 -2.93 + 102.0463 C8H6+ 1 102.0464 -0.78 + 103.0543 C8H7+ 1 103.0542 0.43 + 105.0445 C6H5N2+ 1 105.0447 -1.95 + 107.0294 CH12ClOS+ 2 107.0292 1.57 + 107.9761 C6HCl+ 1 107.9761 -0.73 + 113.0389 C9H5+ 1 113.0386 3.03 + 114.0468 C9H6+ 1 114.0464 3.42 + 115.0542 C9H7+ 1 115.0542 -0.45 + 116.0493 C8H6N+ 1 116.0495 -1.66 + 126.0465 C10H6+ 1 126.0464 0.75 + 126.9748 Cl2H9OS+ 2 126.9746 1.79 + 127.0542 C10H7+ 2 127.0542 -0.5 + 127.9824 C6H2ClF+ 2 127.9824 -0.02 + 128.0619 C10H8+ 2 128.0621 -1.08 + 129.0447 C8H5N2+ 2 129.0447 -0.18 + 140.0494 C10H6N+ 2 140.0495 -0.79 + 142.9449 C6HCl2+ 2 142.945 -0.66 + 145.065 C10H9O+ 2 145.0648 1.25 + 155.0603 C10H7N2+ 4 155.0604 -0.26 + 162.9506 C6H2Cl2F+ 3 162.9512 -3.7 + 190.9572 C6H2Cl2FN2+ 7 190.9574 -0.9 + 244.0684 C3H19Cl2F3NO3+ 12 244.0689 -1.72 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 62.0152 50592.8 22 + 63.0229 676412.9 294 + 65.0385 521759.6 227 + 68.9946 296798.4 129 + 74.0153 113723.4 49 + 75.0229 292592.7 127 + 76.0307 213824.4 93 + 77.0385 707106.5 307 + 78.0464 628912.8 273 + 78.9848 63569.1 27 + 87.0231 84448.4 36 + 88.0307 105229.9 45 + 89.0385 1572164.5 684 + 90.0463 67218.5 29 + 91.054 157458.3 68 + 93.0136 350016 152 + 95.0491 361679.9 157 + 96.9839 69309.6 30 + 101.0383 57525.7 25 + 102.0463 1225115.5 533 + 103.0543 133703.6 58 + 105.0445 240976 104 + 107.0294 62885.7 27 + 107.9761 614387.4 267 + 113.0389 140853.7 61 + 114.0468 121842.5 53 + 115.0542 2294193 999 + 116.0493 64968.9 28 + 126.0465 199097.5 86 + 126.9748 249900 108 + 127.0542 608059.3 264 + 127.9824 1061133.6 462 + 128.0619 1237486.6 538 + 129.0447 75355.6 32 + 140.0494 106133.3 46 + 142.9449 528513.5 230 + 145.065 106412.7 46 + 155.0603 190338 82 + 162.9506 232595.9 101 + 190.9572 286537.8 124 + 244.0684 87497.4 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207009.txt b/Eawag/MSBNK-Eawag-EQ01207009.txt new file mode 100644 index 00000000000..50ba4b6e5b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207009.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ01207009 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-614 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.614 min +MS$FOCUSED_ION: BASE_PEAK 581.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 581.0322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0n4u-9600000000-3432282d8b2e5a4d7756 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 1 62.0151 0.11 + 63.023 C5H3+ 1 63.0229 0.42 + 65.0386 C5H5+ 1 65.0386 0.58 + 68.9947 CF3+ 1 68.9947 0.18 + 74.0151 C6H2+ 1 74.0151 0.01 + 75.0229 C6H3+ 1 75.0229 -0.13 + 76.0308 C6H4+ 1 76.0308 0.33 + 77.0387 C6H5+ 1 77.0386 1.07 + 78.0464 C6H6+ 1 78.0464 -0.33 + 87.023 C7H3+ 1 87.0229 0.87 + 88.0307 C7H4+ 1 88.0308 -0.32 + 89.0386 C7H5+ 1 89.0386 0.3 + 91.0545 C7H7+ 1 91.0542 3.19 + 93.0135 ClH10OS+ 2 93.0135 0.07 + 94.0414 C6H6O+ 2 94.0413 1.22 + 95.049 C6H7O+ 1 95.0491 -1.11 + 96.9841 C5H2Cl+ 1 96.984 1.98 + 101.0388 C8H5+ 1 101.0386 2.44 + 102.0464 C8H6+ 1 102.0464 -0.18 + 103.0545 C8H7+ 1 103.0542 2.95 + 105.0446 C6H5N2+ 1 105.0447 -1.52 + 107.9762 C6HCl+ 1 107.9761 0.68 + 113.0386 C9H5+ 1 113.0386 0.19 + 114.0467 C9H6+ 1 114.0464 2.41 + 115.0543 C9H7+ 1 115.0542 0.28 + 116.0496 C8H6N+ 1 116.0495 0.65 + 126.0463 C10H6+ 2 126.0464 -1.06 + 126.9747 Cl2H9OS+ 2 126.9746 1.43 + 127.054 C10H7+ 2 127.0542 -1.64 + 128.0503 C3H12O3S+ 3 128.0502 0.82 + 128.0621 C10H8+ 1 128.0621 0.35 + 129.0452 C8H5N2+ 2 129.0447 3.84 + 142.9452 C6HCl2+ 2 142.945 1.26 + 145.0651 C10H9O+ 2 145.0648 2.2 + 155.0605 C10H7N2+ 5 155.0604 0.92 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 62.0151 220618.8 171 + 63.023 987761.8 769 + 65.0386 509781.7 397 + 68.9947 259439.8 202 + 74.0151 345723.7 269 + 75.0229 441199 343 + 76.0308 325996.5 254 + 77.0387 569616.3 443 + 78.0464 513792.8 400 + 87.023 160383.4 124 + 88.0307 153615.1 119 + 89.0386 1282008.1 999 + 91.0545 88721.2 69 + 93.0135 1161098.5 904 + 94.0414 57649.9 44 + 95.049 296147.7 230 + 96.9841 98079.8 76 + 101.0388 36727.4 28 + 102.0464 996460.1 776 + 103.0545 93574.4 72 + 105.0446 205498.5 160 + 107.9762 967361.8 753 + 113.0386 246852.9 192 + 114.0467 38349.8 29 + 115.0543 1094028.4 852 + 116.0496 44467.4 34 + 126.0463 205764.5 160 + 126.9747 162171.5 126 + 127.054 205491.2 160 + 128.0503 60919.9 47 + 128.0621 357885 278 + 129.0452 52542.6 40 + 142.9452 144967.9 112 + 145.0651 69098.1 53 + 155.0605 165551.3 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207051.txt b/Eawag/MSBNK-Eawag-EQ01207051.txt new file mode 100644 index 00000000000..1a47bc1e72d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207051.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01207051 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000090000-cde4cdbc2ee87d6540f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.986 CH3O2S- 1 78.9859 1.34 + 93.0015 C2H5O2S- 1 93.0016 -0.83 + 118.9808 C3H3O3S- 2 118.9808 -0.37 + 145.9913 C4H4NO3S- 4 145.9917 -2.87 + 148.0073 C4H6NO3S- 5 148.0074 -0.5 + 263.9595 C13ClF3O- 12 263.9595 -0.12 + 415.0058 C20H10Cl2FN2O3- 13 415.0058 0 + 509.0146 C22H16Cl2FN2O5S- 2 509.0146 -0.1 + 579.0178 C23H17Cl2F4N2O5S- 1 579.0177 0.22 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 78.986 14198.5 1 + 93.0015 16847.5 1 + 118.9808 16287 1 + 145.9913 14231.4 1 + 148.0073 582655.2 44 + 263.9595 15032 1 + 415.0058 124844.5 9 + 509.0146 537409.4 40 + 579.0178 13110390 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207052.txt b/Eawag/MSBNK-Eawag-EQ01207052.txt new file mode 100644 index 00000000000..47773cd7c2a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207052.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01207052 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1900010000-6304e9f7e777958377d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.23 + 68.9956 CF3- 1 68.9958 -1.82 + 78.986 CH3O2S- 1 78.9859 0.47 + 93.0016 C2H5O2S- 2 93.0016 -0.01 + 118.9807 C3H3O3S- 2 118.9808 -0.75 + 142.0663 C10H8N- 3 142.0662 0.3 + 148.0074 C4H6NO3S- 5 148.0074 -0.19 + 170.0609 C11H8NO- 3 170.0611 -1.11 + 171.0562 C10H7N2O- 3 171.0564 -1.06 + 229.9588 C6H8Cl2O3S- 9 229.9577 4.78 + 259.9424 C8H2Cl2F4O- 7 259.9424 -0.09 + 415.006 C20H10Cl2FN2O3- 15 415.0058 0.51 + 485.0094 C21H11Cl2F4N2O3- 6 485.0088 1.07 + 509.0138 C22H16Cl2FN2O5S- 3 509.0146 -1.66 + 579.0181 C23H17Cl2F4N2O5S- 1 579.0177 0.65 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 63.9625 19627.2 5 + 68.9956 49674 12 + 78.986 82312.1 21 + 93.0016 403136.7 104 + 118.9807 125125 32 + 142.0663 24063.6 6 + 148.0074 3867074.2 999 + 170.0609 91969.2 23 + 171.0562 15608.6 4 + 229.9588 84847.4 21 + 259.9424 37549.9 9 + 415.006 323442.6 83 + 485.0094 20848 5 + 509.0138 77008.5 19 + 579.0181 507211.2 131 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207053.txt b/Eawag/MSBNK-Eawag-EQ01207053.txt new file mode 100644 index 00000000000..714c53bca28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207053.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01207053 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-3910000000-a44e0822d12e049439b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.84 + 68.9957 CF3- 1 68.9958 -1.16 + 77.9781 CH2O2S- 1 77.9781 -0.45 + 78.9858 CH3O2S- 1 78.9859 -1.36 + 79.9574 O3S- 1 79.9574 -0.14 + 93.0016 C2H5O2S- 2 93.0016 -0.1 + 117.997 C3H4NO2S- 2 117.9968 1.32 + 118.9808 C3H3O3S- 2 118.9808 -0.43 + 140.0508 C10H6N- 3 140.0506 1.35 + 142.0661 C10H8N- 2 142.0662 -0.77 + 145.9917 C4H4NO3S- 3 145.9917 0.06 + 148.0073 C4H6NO3S- 5 148.0074 -0.29 + 162.9531 C6H2Cl2F- 3 162.9523 4.68 + 170.0611 C11H8NO- 4 170.0611 -0.21 + 171.0565 C10H7N2O- 4 171.0564 0.46 + 204.9628 C8H4Cl2FO- 6 204.9629 -0.54 + 229.9579 C6H8Cl2O3S- 9 229.9577 1.19 + 259.9424 C8H2Cl2F4O- 7 259.9424 -0.2 + 263.9594 C13ClF3O- 11 263.9595 -0.58 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9624 39584.6 41 + 68.9957 49128 50 + 77.9781 24597.1 25 + 78.9858 64857.2 67 + 79.9574 24939.5 25 + 93.0016 415172.3 430 + 117.997 7729.2 8 + 118.9808 91928.5 95 + 140.0508 19600.9 20 + 142.0661 47461.6 49 + 145.9917 32929.1 34 + 148.0073 964045.7 999 + 162.9531 11924.7 12 + 170.0611 181349.4 187 + 171.0565 49105.1 50 + 204.9628 28090.5 29 + 229.9579 88144.9 91 + 259.9424 19087.7 19 + 263.9594 85767.1 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207054.txt b/Eawag/MSBNK-Eawag-EQ01207054.txt new file mode 100644 index 00000000000..9393067724d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207054.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01207054 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00r6-9610000000-8a8505e31791ab1e45a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -1.32 + 65.9985 C3NO- 1 65.9985 -0.35 + 68.9958 CF3- 1 68.9958 0.17 + 77.9779 CH2O2S- 1 77.9781 -2.6 + 78.986 CH3O2S- 1 78.9859 0.47 + 79.9572 O3S- 1 79.9574 -1.58 + 93.0016 C2H5O2S- 2 93.0016 -0.1 + 117.9969 C3H4NO2S- 2 117.9968 0.35 + 118.9808 C3H3O3S- 2 118.9808 0.02 + 140.0509 C10H6N- 3 140.0506 2.01 + 142.0661 C10H8N- 2 142.0662 -1.09 + 145.9917 C4H4NO3S- 3 145.9917 -0.04 + 162.9524 C6H2Cl2F- 2 162.9523 0.65 + 170.0609 C11H8NO- 4 170.0611 -1.47 + 171.0564 C10H7N2O- 4 171.0564 0.01 + 187.9476 C7HCl2FN- 4 187.9476 0.17 + 204.9627 C8H4Cl2FO- 8 204.9629 -0.61 + 229.9578 C6H8Cl2O3S- 9 229.9577 0.4 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 63.9624 78509.2 258 + 65.9985 25828.4 85 + 68.9958 55652.3 183 + 77.9779 33953.9 111 + 78.986 55168.5 181 + 79.9572 48258.3 159 + 93.0016 302866.8 999 + 117.9969 22240.9 73 + 118.9808 119832.7 395 + 140.0509 34688.2 114 + 142.0661 39589.5 130 + 145.9917 8619.2 28 + 162.9524 10850.3 35 + 170.0609 127715.8 421 + 171.0564 49179.2 162 + 187.9476 32333.9 106 + 204.9627 13759.8 45 + 229.9578 67597.5 222 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207055.txt b/Eawag/MSBNK-Eawag-EQ01207055.txt new file mode 100644 index 00000000000..24f8b174eee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207055.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01207055 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02vl-9300000000-cbf4d1ff3b8830bc3454 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.84 + 65.9985 C3NO- 1 65.9985 -0.12 + 68.9958 CF3- 1 68.9958 0.61 + 76.9703 CHO2S- 1 76.9703 0.29 + 77.978 CH2O2S- 1 77.9781 -0.65 + 78.986 CH3O2S- 1 78.9859 0.76 + 79.9574 O3S- 1 79.9574 -0.14 + 93.0016 C2H5O2S- 2 93.0016 0.07 + 103.9577 C2O3S- 1 103.9574 3.48 + 117.997 C3H4NO2S- 2 117.9968 1.78 + 118.9809 C3H3O3S- 2 118.9808 0.14 + 142.0669 C10H8N- 4 142.0662 4.6 + 168.0454 C11H6NO- 4 168.0455 -0.27 + 170.0614 C11H8NO- 4 170.0611 1.76 + 187.9474 C7HCl2FN- 4 187.9476 -0.89 + 229.9582 C6H8Cl2O3S- 8 229.9577 2.52 + 296.0291 C11H12Cl2F2N2O- 16 296.03 -3.04 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.9624 135972.9 687 + 65.9985 54822.6 277 + 68.9958 56004 283 + 76.9703 7294.3 36 + 77.978 59565.1 301 + 78.986 49388.1 249 + 79.9574 90313.2 456 + 93.0016 197583.9 999 + 103.9577 23918.6 120 + 117.997 16479.5 83 + 118.9809 145663 736 + 142.0669 16591.5 83 + 168.0454 10912.4 55 + 170.0614 48539.2 245 + 187.9474 24344.4 123 + 229.9582 22106 111 + 296.0291 14238.4 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207056.txt b/Eawag/MSBNK-Eawag-EQ01207056.txt new file mode 100644 index 00000000000..8c0905364d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207056.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01207056 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02vl-9400000000-c870a5a81370dd103308 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.24 + 65.9986 C3NO- 1 65.9985 1.39 + 68.9957 CF3- 1 68.9958 -1.38 + 71.0139 C3H3O2- 1 71.0139 1.36 + 76.9702 CHO2S- 1 76.9703 -1.1 + 77.9781 CH2O2S- 1 77.9781 0.33 + 78.9859 CH3O2S- 1 78.9859 -0.3 + 79.9573 O3S- 1 79.9574 -1 + 93.0015 C2H5O2S- 1 93.0016 -0.59 + 102.9731 C2HNO2S- 1 102.9733 -2.69 + 103.9574 C2O3S- 1 103.9574 -0.04 + 117.9967 C3H4NO2S- 1 117.9968 -1.39 + 118.9808 C3H3O3S- 2 118.9808 -0.05 + 140.0504 C10H6N- 2 140.0506 -1.04 + 296.0285 C11H12Cl2F2N2O- 17 296.03 -5 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 63.9624 208283.6 999 + 65.9986 61319.7 294 + 68.9957 44503.1 213 + 71.0139 7338.3 35 + 76.9702 10265.2 49 + 77.9781 83093.9 398 + 78.9859 49919.7 239 + 79.9573 110842.3 531 + 93.0015 122101.2 585 + 102.9731 7884 37 + 103.9574 73481.3 352 + 117.9967 17580.9 84 + 118.9808 183962.9 882 + 140.0504 27895.3 133 + 296.0285 16511.5 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207057.txt b/Eawag/MSBNK-Eawag-EQ01207057.txt new file mode 100644 index 00000000000..1065dc62417 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207057.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01207057 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0400-9200000000-6674dd8d1e06de1b90e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.24 + 65.9986 C3NO- 1 65.9985 0.46 + 68.996 CF3- 1 68.9958 2.93 + 76.9703 CHO2S- 1 76.9703 0.59 + 77.9781 CH2O2S- 1 77.9781 0.23 + 78.9859 CH3O2S- 1 78.9859 -0.59 + 79.9573 O3S- 1 79.9574 -0.33 + 93.0018 C2H5O2S- 2 93.0016 2.2 + 103.9574 C2O3S- 1 103.9574 -0.11 + 118.9808 C3H3O3S- 2 118.9808 -0.43 + 140.0505 C10H6N- 2 140.0506 -0.61 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.9624 355089.6 999 + 65.9986 67041.3 188 + 68.996 36095.9 101 + 76.9703 14841.8 41 + 77.9781 51514.5 144 + 78.9859 66287.1 186 + 79.9573 80766.9 227 + 93.0018 29240.3 82 + 103.9574 97134.9 273 + 118.9808 74931.3 210 + 140.0505 17935 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207058.txt b/Eawag/MSBNK-Eawag-EQ01207058.txt new file mode 100644 index 00000000000..00dab309a44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207058.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01207058 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9100000000-02a3338045a21c8f6fe5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.13 + 65.9986 C3NO- 1 65.9985 0.23 + 68.9957 CF3- 1 68.9958 -1.27 + 77.9781 CH2O2S- 1 77.9781 -0.25 + 78.9858 CH3O2S- 1 78.9859 -1.27 + 79.9574 O3S- 1 79.9574 0.43 + 103.9573 C2O3S- 1 103.9574 -0.55 + 118.9805 C3H3O3S- 1 118.9808 -2.87 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.9624 445701.4 999 + 65.9986 80220.4 179 + 68.9957 15537.3 34 + 77.9781 21947.9 49 + 78.9858 38833.9 87 + 79.9574 28279.2 63 + 103.9573 58126.9 130 + 118.9805 14793 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207059.txt b/Eawag/MSBNK-Eawag-EQ01207059.txt new file mode 100644 index 00000000000..455545ee37b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207059.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01207059 +RECORD_TITLE: Sarolaner; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12070 +CH$NAME: Sarolaner +CH$NAME: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3`-azetidine]-1`-yl]-2-methylsulfonylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H18Cl2F4N2O5S +CH$EXACT_MASS: 580.0249609 +CH$SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)C3=C(CO2)C=C(C=C3)C4=NOC(C4)(C5=CC(=C(C(=C5)Cl)F)Cl)C(F)(F)F +CH$IUPAC: InChI=1S/C23H18Cl2F4N2O5S/c1-37(33,34)9-19(32)31-10-21(11-31)15-3-2-12(4-13(15)8-35-21)18-7-22(36-30-18,23(27,28)29)14-5-16(24)20(26)17(25)6-14/h2-6H,7-11H2,1H3 +CH$LINK: PUBCHEM CID:60194461 +CH$LINK: INCHIKEY FLEFKKUZMDEUIP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.603 min +MS$FOCUSED_ION: BASE_PEAK 625.0233 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.0177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-e44186d8e467170d037b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.05 + 65.9985 C3NO- 1 65.9985 -0.58 + 78.9861 CH3O2S- 1 78.9859 2.4 + 103.9576 C2O3S- 1 103.9574 2.53 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9625 442466.5 999 + 65.9985 67031.5 151 + 78.9861 10271.4 23 + 103.9576 13104.5 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207101.txt b/Eawag/MSBNK-Eawag-EQ01207101.txt new file mode 100644 index 00000000000..a52bea14ffb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207101.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01207101 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000900000-7da0847e9603c3108dc3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 470.0373 C25H8F6O3+ 7 470.0372 0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 470.0373 23077988 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207102.txt b/Eawag/MSBNK-Eawag-EQ01207102.txt new file mode 100644 index 00000000000..a66dd42b084 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207102.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01207102 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000900000-99905fa51391423d1ff3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.0394 C4H7F5NO2+ 6 196.0391 1.53 + 470.0373 C25H8F6O3+ 7 470.0372 0.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 196.0394 338036.6 12 + 470.0373 27421982 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207103.txt b/Eawag/MSBNK-Eawag-EQ01207103.txt new file mode 100644 index 00000000000..c9768d45e4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207103.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01207103 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-0900600000-09fc954786148af25a32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0541 C3H8F5+ 3 139.0541 0.09 + 140.0494 C10H6N+ 2 140.0495 -0.46 + 166.065 C4H9F5N+ 2 166.065 0.21 + 168.0442 C3H7F5NO+ 4 168.0442 -0.35 + 180.0448 C4H7F5NO+ 6 180.0442 2.94 + 194.0604 C2H12ClF5N2+ 6 194.0604 -0.01 + 196.039 C4H7F5NO2+ 5 196.0391 -0.49 + 343.0474 C10H8F9N2O+ 6 343.0487 -3.79 + 470.0375 C22H11ClF6NO2+ 7 470.0377 -0.42 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 139.0541 37941.3 3 + 140.0494 277680.6 22 + 166.065 1627969.8 129 + 168.0442 79315.7 6 + 180.0448 48962.9 3 + 194.0604 77789.8 6 + 196.039 12542249 999 + 343.0474 57237.5 4 + 470.0375 10925749 870 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207104.txt b/Eawag/MSBNK-Eawag-EQ01207104.txt new file mode 100644 index 00000000000..e7bdccc88be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207104.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01207104 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-e8372ce335b128831430 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.046 C4H5FN3+ 3 114.0462 -1.59 + 126.0463 C2H7F5+ 3 126.0462 0.32 + 138.0463 C3H7F5+ 3 138.0462 0.4 + 139.0541 C3H8F5+ 3 139.0541 0.42 + 140.0494 C10H6N+ 2 140.0495 -0.25 + 166.065 C4H9F5N+ 2 166.065 0.3 + 168.0442 C3H7F5NO+ 4 168.0442 0.01 + 180.0434 C4H7F5NO+ 2 180.0442 -4.6 + 186.0548 C3H9F5NO2+ 5 186.0548 -0.15 + 196.0382 C4H7F5NO2+ 3 196.0391 -4.93 + 206.9815 C3H2ClF4N3O+ 7 206.9817 -0.8 + 470.0382 C22H11ClF6NO2+ 5 470.0377 1.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 114.046 63916.9 5 + 126.0463 135727.6 11 + 138.0463 1851608.2 154 + 139.0541 438331.2 36 + 140.0494 1081561.6 90 + 166.065 2645849.8 221 + 168.0442 1033543.8 86 + 180.0434 30274.8 2 + 186.0548 402009.6 33 + 196.0382 11953859 999 + 206.9815 228453.5 19 + 470.0382 326050.3 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207105.txt b/Eawag/MSBNK-Eawag-EQ01207105.txt new file mode 100644 index 00000000000..69c5b63ec9f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207105.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01207105 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-66d38d16a36052a8eed6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0384 C2H4FN3+ 2 89.0384 0.32 + 113.0384 C4H4FN3+ 3 113.0384 -0.2 + 114.0461 C4H5FN3+ 3 114.0462 -0.79 + 115.0542 C9H7+ 3 115.0542 -0.12 + 116.0492 F5H7N+ 2 116.0493 -1.34 + 126.0462 C2H7F5+ 3 126.0462 -0.11 + 138.0463 C3H7F5+ 3 138.0462 0.4 + 139.0541 C3H8F5+ 3 139.0541 0.2 + 166.065 C4H9F5N+ 2 166.065 0.21 + 168.0443 C11H6NO+ 4 168.0444 -0.39 + 170.0362 C11H6O2+ 6 170.0362 -0.42 + 178.9872 C7H3ClF3+ 4 178.987 1.21 + 186.0547 C3H9F5NO2+ 5 186.0548 -0.56 + 196.0399 C4H7F5NO2+ 6 196.0391 3.63 + 206.9808 C3H2ClF4N3O+ 5 206.9817 -4.19 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 89.0384 50742.6 6 + 113.0384 109080.6 13 + 114.0461 110351 13 + 115.0542 174998.1 21 + 116.0492 44464 5 + 126.0462 536577.7 65 + 138.0463 8124287 999 + 139.0541 1038763.7 127 + 166.065 1439552.8 177 + 168.0443 1449793.5 178 + 170.0362 1218097.2 149 + 178.9872 89230.9 10 + 186.0547 503121.6 61 + 196.0399 3252535.5 399 + 206.9808 281955.3 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207106.txt b/Eawag/MSBNK-Eawag-EQ01207106.txt new file mode 100644 index 00000000000..66ca8fa86a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207106.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01207106 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-7b527b851c8527e1b980 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0384 C2H4FN3+ 2 89.0384 -0.28 + 113.0383 C4H4FN3+ 3 113.0384 -0.54 + 114.0459 C4H5FN3+ 4 114.0462 -2.73 + 115.0544 C9H7+ 3 115.0542 1.81 + 126.0463 C2H7F5+ 3 126.0462 0.56 + 138.0463 C3H7F5+ 3 138.0462 0.4 + 142.0409 C5H5FN3O+ 3 142.0411 -1.77 + 168.0443 C11H6NO+ 4 168.0444 -0.3 + 178.9871 C7H3ClF3+ 3 178.987 0.87 + 186.0548 C3H9F5NO2+ 5 186.0548 -0.07 + 206.983 C3F5N2O3+ 4 206.9824 3.18 + 239.0859 C19H11+ 9 239.0855 1.62 + 309.0776 C13H14ClF4N2+ 8 309.0776 -0.15 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 89.0384 44922.7 3 + 113.0383 276521.9 22 + 114.0459 197440.2 15 + 115.0544 249601 20 + 126.0463 885466.6 71 + 138.0463 12427481 999 + 142.0409 28881.4 2 + 168.0443 555291.8 44 + 178.9871 308503.9 24 + 186.0548 219353.1 17 + 206.983 123904.8 9 + 239.0859 94872 7 + 309.0776 35111.2 2 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207107.txt b/Eawag/MSBNK-Eawag-EQ01207107.txt new file mode 100644 index 00000000000..2e945b31c1f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207107.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01207107 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-52575965e46f483be831 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.0308 C6H4+ 2 76.0308 0.83 + 87.0229 C7H3+ 2 87.0229 0.08 + 88.0307 C7H4+ 2 88.0308 -0.41 + 89.0385 C2H4FN3+ 2 89.0384 1.17 + 98.0151 C8H2+ 3 98.0151 0.04 + 99.0232 C8H3+ 3 99.0229 2.75 + 114.034 C8H4N+ 2 114.0338 1.17 + 115.0543 C9H7+ 3 115.0542 0.35 + 125.0384 C10H5+ 3 125.0386 -1.64 + 137.0385 C11H5+ 3 137.0386 -0.43 + 138.0463 C3H7F5+ 3 138.0462 0.29 + 142.0411 C5H5FN3O+ 3 142.0411 -0.37 + 144.0182 C7H3F3+ 2 144.0181 0.48 + 152.0486 C3H7F5N+ 2 152.0493 -4.61 + 156.0568 C6H7FN3O+ 5 156.0568 -0.02 + 170.0362 C11H6O2+ 6 170.0362 -0.33 + 239.0855 C19H11+ 9 239.0855 0.02 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 76.0308 51260.4 4 + 87.0229 111507.9 9 + 88.0307 370623.3 32 + 89.0385 239260.8 20 + 98.0151 76244.9 6 + 99.0232 27735.8 2 + 114.034 95391.5 8 + 115.0543 278655.8 24 + 125.0384 44958.3 3 + 137.0385 1919012.5 168 + 138.0463 11397258 999 + 142.0411 104592.9 9 + 144.0182 91652.7 8 + 152.0486 29776.1 2 + 156.0568 124142.5 10 + 170.0362 1192280.2 104 + 239.0855 94774.6 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207108.txt b/Eawag/MSBNK-Eawag-EQ01207108.txt new file mode 100644 index 00000000000..141d1a89066 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207108.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01207108 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-3900000000-edfdcdba0a0d8105e940 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0152 C6H2+ 2 74.0151 0.93 + 75.0229 C6H3+ 2 75.0229 0.27 + 76.0309 C6H4+ 2 76.0308 1.33 + 77.0389 C6H5+ 1 77.0386 3.74 + 86.0151 C7H2+ 2 86.0151 -0.05 + 87.0229 C7H3+ 2 87.0229 -0.19 + 88.0182 C6H2N+ 1 88.0182 -0.03 + 88.0307 C7H4+ 2 88.0308 -0.76 + 89.0385 C2H4FN3+ 2 89.0384 1.52 + 90.0338 C6H4N+ 1 90.0338 -0.67 + 98.015 C8H2+ 3 98.0151 -0.59 + 99.023 C8H3+ 3 99.0229 0.28 + 100.0308 C8H4+ 3 100.0308 0.38 + 110.0151 C9H2+ 3 110.0151 0.43 + 111.023 C9H3+ 3 111.0229 0.3 + 112.0307 C9H4+ 3 112.0308 -0.3 + 113.0386 C9H5+ 3 113.0386 -0.15 + 114.034 C8H4N+ 2 114.0338 1.77 + 115.0542 C9H7+ 3 115.0542 -0.25 + 120.0201 C2H3FN3O2+ 2 120.0204 -2.06 + 125.0197 C7H3F2+ 2 125.0197 -0.54 + 125.0384 C10H5+ 3 125.0386 -1.64 + 126.0463 C2H7F5+ 3 126.0462 0.44 + 137.0385 C11H5+ 3 137.0386 -0.21 + 140.0495 C10H6N+ 2 140.0495 -0.03 + 142.0409 C5H5FN3O+ 3 142.0411 -1.87 + 143.0104 C7H2F3+ 2 143.0103 0.36 + 144.0181 C7H3F3+ 2 144.0181 -0.05 + 170.0362 C11H6O2+ 6 170.0362 -0.06 + 178.9874 C7H3ClF3+ 5 178.987 2.49 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 74.0152 133927.4 25 + 75.0229 114311 21 + 76.0309 80191.4 15 + 77.0389 39196.9 7 + 86.0151 639332 119 + 87.0229 609617 114 + 88.0182 101363.1 18 + 88.0307 1331091 249 + 89.0385 406336.6 76 + 90.0338 41511.6 7 + 98.015 540800.6 101 + 99.023 129590.4 24 + 100.0308 72417.2 13 + 110.0151 229976.2 43 + 111.023 132239.6 24 + 112.0307 530538.2 99 + 113.0386 974244.9 182 + 114.034 155446.5 29 + 115.0542 151454.5 28 + 120.0201 44899.1 8 + 125.0197 62431.4 11 + 125.0384 52818.3 9 + 126.0463 254586.6 47 + 137.0385 5337260.5 999 + 140.0495 547933.5 102 + 142.0409 85576.1 16 + 143.0104 98700 18 + 144.0181 159771.9 29 + 170.0362 397295.7 74 + 178.9874 152820 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207109.txt b/Eawag/MSBNK-Eawag-EQ01207109.txt new file mode 100644 index 00000000000..d56d725d295 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207109.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ01207109 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.497 min +MS$FOCUSED_ION: BASE_PEAK 626.0883 +MS$FOCUSED_ION: PRECURSOR_M/Z 626.0887 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-7900000000-6ade9c9a0816fbb6c6c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.015 C6H2+ 2 74.0151 -0.82 + 75.023 C6H3+ 2 75.0229 1.19 + 76.0307 C6H4+ 2 76.0308 -0.68 + 77.0384 C6H5+ 2 77.0386 -1.8 + 86.0151 C7H2+ 2 86.0151 -0.23 + 87.0229 C7H3+ 2 87.0229 -0.01 + 88.0183 C6H2N+ 1 88.0182 1.88 + 88.0307 C7H4+ 2 88.0308 -0.24 + 89.0386 C2H4FN3+ 2 89.0384 2.89 + 90.0337 C6H4N+ 1 90.0338 -1.01 + 98.0151 C8H2+ 3 98.0151 -0.2 + 99.023 C8H3+ 3 99.0229 0.36 + 100.0307 C8H4+ 3 100.0308 -0.08 + 110.0151 C9H2+ 3 110.0151 0.15 + 111.0231 C9H3+ 3 111.0229 1.27 + 112.0307 C9H4+ 3 112.0308 -0.57 + 113.0385 C9H5+ 3 113.0386 -0.69 + 114.0457 C4H5FN3+ 3 114.0462 -4.4 + 120.0203 C2H3FN3O2+ 2 120.0204 -1.04 + 125.0197 C7H3F2+ 2 125.0197 -0.12 + 126.0463 C2H7F5+ 3 126.0462 0.62 + 137.0386 C11H5+ 3 137.0386 0.01 + 139.054 C3H8F5+ 3 139.0541 -0.13 + 140.0496 C10H6N+ 2 140.0495 0.95 + 143.0103 C7H2F3+ 2 143.0103 -0.07 + 144.0182 C7H3F3+ 2 144.0181 0.59 + 156.0566 C6H7FN3O+ 4 156.0568 -1.39 + 164.0491 C4H7F5N+ 3 164.0493 -1.58 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 74.015 270689.3 56 + 75.023 202070.4 41 + 76.0307 103449.8 21 + 77.0384 36878.3 7 + 86.0151 1337445.6 276 + 87.0229 1143025.5 236 + 88.0183 85735.8 17 + 88.0307 1439839.5 297 + 89.0386 412237.9 85 + 90.0337 47280.9 9 + 98.0151 979221.4 202 + 99.023 227966.6 47 + 100.0307 81837.5 16 + 110.0151 429780.5 88 + 111.0231 295562.6 61 + 112.0307 471568.4 97 + 113.0385 615452.9 127 + 114.0457 130826 27 + 120.0203 48927.7 10 + 125.0197 49805.6 10 + 126.0463 108905.3 22 + 137.0386 4828695.5 999 + 139.054 191844.1 39 + 140.0496 204767.8 42 + 143.0103 111292.5 23 + 144.0182 70680.8 14 + 156.0566 63202.9 13 + 164.0491 35778.2 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207151.txt b/Eawag/MSBNK-Eawag-EQ01207151.txt new file mode 100644 index 00000000000..2b8d4d15a45 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207151.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01207151 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000009000-b6578da05c3ceec2ac85 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0156 C4H2FN2O- 2 113.0157 -0.38 + 181.0228 C10H7ClF- 6 181.0226 1.07 + 554.0707 C25H15ClF6N3O3- 4 554.0712 -0.9 + 604.0681 C26H15ClF8N3O3- 1 604.068 0.15 + 624.0742 C26H16ClF9N3O3- 1 624.0742 -0.04 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 113.0156 21394.4 1 + 181.0228 22130.3 1 + 554.0707 336418.3 21 + 604.0681 3300017.2 210 + 624.0742 15681534 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207152.txt b/Eawag/MSBNK-Eawag-EQ01207152.txt new file mode 100644 index 00000000000..a688f4636f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207152.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01207152 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ikc-1642955000-3378770450afe4bc2487 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9983 C3NO- 1 65.9985 -3.24 + 68.9958 CF3- 1 68.9958 0.5 + 86.0047 C3HFNO- 1 86.0048 -1 + 95.0251 C4H3N2O- 1 95.0251 -0.13 + 106.011 C3H2F2NO- 2 106.011 0.09 + 113.0156 C4H2FN2O- 2 113.0157 -0.52 + 115.0313 C4H4FN2O- 2 115.0313 -0.46 + 133.0217 C4H3F2N2O- 1 133.0219 -1.61 + 141.0105 C5H2FN2O2- 4 141.0106 -0.49 + 153.0277 C4H4F3N2O- 2 153.0281 -2.48 + 161.0167 C5H3F2N2O2- 6 161.0168 -0.7 + 166.0661 C4H9F5N- 2 166.0661 0.39 + 168.0455 C11H6NO- 4 168.0455 0.37 + 196.04 C4H7F5NO2- 6 196.0402 -1.24 + 206.0476 C5H7F5N2O- 4 206.0484 -3.82 + 207.056 C5H8F5N2O- 6 207.0562 -0.99 + 219.0565 C14H7N2O- 8 219.0564 0.62 + 221.0721 C14H9N2O- 8 221.072 0.43 + 223.0503 C5H10ClF4N3- 7 223.0505 -0.86 + 240.985 C17H2Cl- 9 240.9851 -0.2 + 245.9939 C2H5ClF8NO- 12 245.9937 0.74 + 288.0778 C6H13F9O2- 16 288.0777 0.2 + 289.9861 C6H3ClF8N2- 6 289.9863 -0.67 + 330.0697 C21H11FO3- 13 330.0698 -0.11 + 372.0408 C20H10ClF3NO- 17 372.0408 -0.14 + 397.0373 C24H6F3NO2- 10 397.0356 4.17 + 439.0451 C21H8F7NO2- 9 439.0449 0.44 + 466.0566 C24H13ClF6O- 13 466.0565 0.29 + 467.0438 C24H11ClF3N2O3- 10 467.0416 4.71 + 494.0524 C17H13ClF8N3O3- 9 494.0523 0.13 + 554.0717 C25H15ClF6N3O3- 2 554.0712 0.97 + 564.0555 C26H13ClF6N3O3- 3 564.0555 0.03 + 604.0682 C26H15ClF8N3O3- 1 604.068 0.35 + 624.0754 C26H16ClF9N3O3- 1 624.0742 1.91 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 65.9983 49932.2 25 + 68.9958 67287 34 + 86.0047 165108.7 84 + 95.0251 159760.7 81 + 106.011 13982.2 7 + 113.0156 367164.6 188 + 115.0313 174875.1 89 + 133.0217 55374.6 28 + 141.0105 24479.7 12 + 153.0277 93038.8 47 + 161.0167 331225.2 169 + 166.0661 364049.5 186 + 168.0455 17332.3 8 + 196.04 45905.1 23 + 206.0476 59778.6 30 + 207.056 75313.7 38 + 219.0565 44395.1 22 + 221.0721 187445.8 96 + 223.0503 19614.2 10 + 240.985 31775.5 16 + 245.9939 172305 88 + 288.0778 353858.6 181 + 289.9861 92431.7 47 + 330.0697 347310.4 178 + 372.0408 157792.5 80 + 397.0373 39311.5 20 + 439.0451 23590.7 12 + 466.0566 140590 72 + 467.0438 64125.5 32 + 494.0524 1948186.8 999 + 554.0717 79839.1 40 + 564.0555 1318065.1 675 + 604.0682 1116509.1 572 + 624.0754 152505.3 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207153.txt b/Eawag/MSBNK-Eawag-EQ01207153.txt new file mode 100644 index 00000000000..6449e40f4bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207153.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ01207153 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03xs-3960100000-a62205cee54abeca1d38 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -1.04 + 68.9958 CF3- 1 68.9958 0.5 + 81.9934 C3NO2- 1 81.9935 -0.51 + 83.0253 C3H3N2O- 2 83.0251 2.47 + 86.0047 C3HFNO- 1 86.0048 -0.47 + 95.025 C4H3N2O- 1 95.0251 -0.7 + 103.9953 C3F2NO- 1 103.9953 -0.71 + 106.0109 C3H2F2NO- 1 106.011 -0.42 + 113.0155 C4H2FN2O- 1 113.0157 -1.06 + 115.0312 C4H4FN2O- 1 115.0313 -0.79 + 133.022 C4H3F2N2O- 3 133.0219 1.03 + 134.0058 C4H2F2NO2- 3 134.0059 -0.75 + 141.0103 C5H2FN2O2- 3 141.0106 -2.33 + 142.0424 C10H6O- 4 142.0424 0.13 + 142.066 C2H9F5N- 2 142.0661 -0.19 + 152.0503 C3H7F5N- 2 152.0504 -0.7 + 153.0283 C4H4F3N2O- 3 153.0281 0.91 + 161.0166 C5H3F2N2O2- 5 161.0168 -1.08 + 166.0661 C4H9F5N- 2 166.0661 0.39 + 178.9879 C2H2ClF4N3- 3 178.9879 0.35 + 181.0228 C10H7ClF- 6 181.0226 1.15 + 186.0558 C3H9F5NO2- 5 186.0559 -0.42 + 189.0363 C8H9ClFNO- 8 189.0362 0.69 + 191.0609 C5H8F5N2- 3 191.0613 -2.08 + 194.0617 C10H9FNO2- 6 194.0623 -3.17 + 221.0721 C14H9N2O- 7 221.072 0.08 + 245.9939 C2H5ClF8NO- 12 245.9937 0.56 + 247.0513 C15H7N2O2- 11 247.0513 -0.08 + 254.0172 C10H4F6O- 13 254.0172 0.13 + 260.0826 C8H11F5N3O- 10 260.0828 -0.77 + 262.0622 C12H10F4O2- 14 262.0622 0.03 + 274.0616 C13H12ClF3N- 12 274.0616 -0.05 + 288.0777 C6H13F9O2- 15 288.0777 -0.01 + 330.0697 C21H11FO3- 13 330.0698 -0.21 + 397.0359 C24H6F3NO2- 11 397.0356 0.63 + 439.045 C21H8F7NO2- 9 439.0449 0.23 + 466.0565 C24H13ClF6O- 12 466.0565 0.1 + 494.052 C17H13ClF8N3O3- 8 494.0523 -0.61 + 564.0551 C26H13ClF6N3O3- 3 564.0555 -0.73 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 65.9985 157363.5 285 + 68.9958 156621.1 284 + 81.9934 14614.8 26 + 83.0253 7858.2 14 + 86.0047 176696 321 + 95.025 268100.1 487 + 103.9953 27275.5 49 + 106.0109 12746.3 23 + 113.0155 284991.5 517 + 115.0312 93375.8 169 + 133.022 72964.6 132 + 134.0058 21341.2 38 + 141.0103 35818.3 65 + 142.0424 20477.5 37 + 142.066 95800.7 174 + 152.0503 36664.4 66 + 153.0283 118574.2 215 + 161.0166 474878.3 862 + 166.0661 419209.4 761 + 178.9879 25365.3 46 + 181.0228 84909.5 154 + 186.0558 113491.5 206 + 189.0363 32321.3 58 + 191.0609 46935.1 85 + 194.0617 12922.3 23 + 221.0721 131940.7 239 + 245.9939 549788.6 999 + 247.0513 113496 206 + 254.0172 90309.1 164 + 260.0826 85071.4 154 + 262.0622 277052.8 503 + 274.0616 53010.6 96 + 288.0777 248453.2 451 + 330.0697 79985.1 145 + 397.0359 129404.8 235 + 439.045 31360.4 56 + 466.0565 92128.9 167 + 494.052 270412.8 491 + 564.0551 23372.2 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207154.txt b/Eawag/MSBNK-Eawag-EQ01207154.txt new file mode 100644 index 00000000000..5374576cf7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207154.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ01207154 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-7890000000-7b0974edcafd6af00a6c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.12 + 67.0303 C3H3N2- 1 67.0302 2.26 + 68.9957 CF3- 1 68.9958 -0.6 + 76.0008 C2F2N- 1 76.0004 4.35 + 81.9935 C3NO2- 1 81.9935 0.79 + 83.025 C3H3N2O- 1 83.0251 -1.11 + 86.0046 C3HFNO- 1 86.0048 -1.62 + 95.025 C4H3N2O- 1 95.0251 -0.54 + 103.9953 C3F2NO- 2 103.9953 -0.05 + 106.0107 C3H2F2NO- 1 106.011 -2.5 + 111.0065 C3H2F3O- 2 111.0063 1.98 + 113.0156 C4H2FN2O- 1 113.0157 -0.99 + 113.9996 C4HFNO2- 2 113.9997 -0.4 + 115.0314 C4H4FN2O- 2 115.0313 0.94 + 126.0174 C3H3F3NO- 2 126.0172 1.61 + 133.0218 C4H3F2N2O- 2 133.0219 -0.47 + 134.0057 C4H2F2NO2- 2 134.0059 -1.89 + 141.0108 C5H2FN2O2- 3 141.0106 1.68 + 142.0425 C10H6O- 4 142.0424 0.45 + 142.0659 C2H9F5N- 2 142.0661 -1.05 + 145.0297 C9H5O2- 5 145.0295 1.63 + 153.0282 C4H4F3N2O- 3 153.0281 0.71 + 164.0508 C12H6N- 3 164.0506 1.51 + 166.066 C4H9F5N- 2 166.0661 -0.16 + 168.045 C3H7F5NO- 3 168.0453 -1.77 + 178.988 C2H2ClF4N3- 3 178.9879 0.44 + 182.0616 C9H11ClN2- 6 182.0616 -0.35 + 184.0143 C9H3F3O- 6 184.0141 1.04 + 189.0365 C8H9ClFNO- 8 189.0362 1.41 + 192.0463 C5H7F5NO- 7 192.0453 4.97 + 196.04 C4H7F5NO2- 6 196.0402 -1.17 + 203.9834 C8H2ClF3N- 5 203.9833 0.43 + 204.0694 C14H8N2- 4 204.0693 0.68 + 207.0561 C5H8F5N2O- 6 207.0562 -0.62 + 219.0565 C14H7N2O- 8 219.0564 0.55 + 235.0507 C11H11ClF3- 11 235.0507 -0.08 + 245.9938 C2H5ClF8NO- 12 245.9937 0.12 + 254.0172 C10H4F6O- 12 254.0172 0.07 + 260.0826 C8H11F5N3O- 10 260.0828 -0.65 + 262.0624 C12H10F4O2- 13 262.0622 0.61 + 274.0617 C13H12ClF3N- 12 274.0616 0.51 + 287.0709 C11H14ClF4NO- 12 287.0706 1.28 + 372.0409 C20H10ClF3NO- 16 372.0408 0.19 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 65.9985 317406.4 533 + 67.0303 9998.2 16 + 68.9957 207366.4 348 + 76.0008 23113.3 38 + 81.9935 13222 22 + 83.025 13850.3 23 + 86.0046 136218.3 228 + 95.025 191254.2 321 + 103.9953 41056 68 + 106.0107 14481.1 24 + 111.0065 18071 30 + 113.0156 211782.8 355 + 113.9996 14681.4 24 + 115.0314 29163.8 49 + 126.0174 17039.8 28 + 133.0218 55613.3 93 + 134.0057 17196.4 28 + 141.0108 22697.1 38 + 142.0425 30082.7 50 + 142.0659 88090.5 148 + 145.0297 9330.5 15 + 153.0282 58959.4 99 + 164.0508 21245.8 35 + 166.066 254265.9 427 + 168.045 73495.9 123 + 178.988 36721 61 + 182.0616 18342.5 30 + 184.0143 48486 81 + 189.0365 9796 16 + 192.0463 20664.3 34 + 196.04 19675.1 33 + 203.9834 73075.1 122 + 204.0694 21048.8 35 + 207.0561 42682.4 71 + 219.0565 96014.5 161 + 235.0507 61193.9 102 + 245.9938 594426.3 999 + 254.0172 59767.7 100 + 260.0826 25414.9 42 + 262.0624 128443.1 215 + 274.0617 32796.7 55 + 287.0709 9643.2 16 + 372.0409 33451.6 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207155.txt b/Eawag/MSBNK-Eawag-EQ01207155.txt new file mode 100644 index 00000000000..278aa576a54 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207155.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ01207155 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9740000000-572268f271c189a64475 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.23 + 67.0301 C3H3N2- 1 67.0302 -1.04 + 68.9957 CF3- 1 68.9958 -0.83 + 76.0005 C2F2N- 1 76.0004 0.43 + 81.9937 C3NO2- 2 81.9935 2.47 + 83.0249 C3H3N2O- 1 83.0251 -2.12 + 86.0048 C3HFNO- 1 86.0048 -0.11 + 95.0251 C4H3N2O- 1 95.0251 -0.38 + 103.9955 C3F2NO- 2 103.9953 1.42 + 106.0108 C3H2F2NO- 1 106.011 -1.57 + 111.0064 C3H2F3O- 2 111.0063 1.09 + 113.0157 C4H2FN2O- 2 113.0157 -0.11 + 113.9997 C4HFNO2- 2 113.9997 0 + 125.0397 C10H5- 3 125.0397 0.37 + 133.0222 C4H3F2N2O- 3 133.0219 2.17 + 142.0426 C10H6O- 4 142.0424 1.1 + 142.0659 C2H9F5N- 3 142.0661 -1.48 + 145.0297 C9H5O2- 4 145.0295 1.31 + 152.0504 C3H7F5N- 2 152.0504 0.2 + 156.0187 C8H3F3- 4 156.0192 -3.62 + 164.0513 C12H6N- 3 164.0506 4.3 + 166.066 C4H9F5N- 2 166.0661 -0.34 + 168.0454 C3H7F5NO- 4 168.0453 0.32 + 178.988 C2H2ClF4N3- 3 178.9879 0.44 + 186.0559 C3H9F5NO2- 5 186.0559 0.24 + 191.0613 C5H8F5N2- 3 191.0613 -0.24 + 193.0395 C7H5F4N2- 1 193.0394 0.39 + 194.062 C10H9FNO2- 6 194.0623 -1.28 + 203.9835 C8H2ClF3N- 6 203.9833 0.65 + 204.0063 C2H7ClF4NO3- 3 204.0056 3.45 + 204.0693 C14H8N2- 3 204.0693 -0.14 + 206.0485 C5H7F5N2O- 5 206.0484 0.26 + 219.0564 C14H7N2O- 7 219.0564 -0.15 + 235.0508 C11H11ClF3- 11 235.0507 0.57 + 245.9938 C2H5ClF8NO- 12 245.9937 0.12 + 258.0677 C2H14ClF9N- 11 258.0677 0.12 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 65.9985 552414.1 999 + 67.0301 18429 33 + 68.9957 271900.7 491 + 76.0005 29756.9 53 + 81.9937 15225 27 + 83.0249 11351.9 20 + 86.0048 100943.2 182 + 95.0251 128742.1 232 + 103.9955 25424.2 45 + 106.0108 8653.7 15 + 111.0064 12456.6 22 + 113.0157 162626.6 294 + 113.9997 14548.7 26 + 125.0397 16996.4 30 + 133.0222 21802.3 39 + 142.0426 28039.1 50 + 142.0659 36629 66 + 145.0297 14300.1 25 + 152.0504 47843.2 86 + 156.0187 11602.2 20 + 164.0513 24998.8 45 + 166.066 69780.5 126 + 168.0454 61295 110 + 178.988 25297.2 45 + 186.0559 187151.3 338 + 191.0613 131940 238 + 193.0395 9643 17 + 194.062 16861 30 + 203.9835 132259.4 239 + 204.0063 14504.9 26 + 204.0693 15029.5 27 + 206.0485 19630.1 35 + 219.0564 105376.4 190 + 235.0508 22705 41 + 245.9938 292623.1 529 + 258.0677 15102.3 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207156.txt b/Eawag/MSBNK-Eawag-EQ01207156.txt new file mode 100644 index 00000000000..7cd1ae246e3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207156.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01207156 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9300000000-79b3b37d6c0691606e34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.23 + 67.0303 C3H3N2- 1 67.0302 2.37 + 68.9957 CF3- 1 68.9958 -0.83 + 76.0005 C2F2N- 1 76.0004 0.73 + 81.9932 C3NO2- 1 81.9935 -2.56 + 86.0046 C3HFNO- 1 86.0048 -1.44 + 95.0251 C4H3N2O- 1 95.0251 -0.13 + 103.9955 C3F2NO- 2 103.9953 1.71 + 113.0155 C4H2FN2O- 1 113.0157 -1.06 + 125.0396 C10H5- 3 125.0397 -0.55 + 145.0296 C9H5O2- 4 145.0295 0.58 + 152.0504 C3H7F5N- 2 152.0504 -0.3 + 161.017 C5H3F2N2O2- 4 161.0168 1.2 + 164.0503 C12H6N- 3 164.0506 -1.47 + 168.0454 C11H6NO- 4 168.0455 -0.36 + 178.9878 C2H2ClF4N3- 3 178.9879 -0.42 + 184.0143 C9H3F3O- 6 184.0141 1.04 + 191.0613 C5H8F5N2- 3 191.0613 -0.24 + 196.0402 C4H7F5NO2- 5 196.0402 0 + 204.0054 C2H7ClF4NO3- 2 204.0056 -0.97 + 219.0563 C14H7N2O- 7 219.0564 -0.36 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 65.9985 597879.8 999 + 67.0303 15557.9 25 + 68.9957 325273.9 543 + 76.0005 24307.1 40 + 81.9932 10785.1 18 + 86.0046 37047.6 61 + 95.0251 81988.3 136 + 103.9955 27304.7 45 + 113.0155 106820.4 178 + 125.0396 21023.6 35 + 145.0296 11605 19 + 152.0504 40188.6 67 + 161.017 14133.6 23 + 164.0503 33680.6 56 + 168.0454 21539.9 35 + 178.9878 19449.3 32 + 184.0143 21383.7 35 + 191.0613 93112.8 155 + 196.0402 13085.9 21 + 204.0054 9065.3 15 + 219.0563 74000.5 123 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207157.txt b/Eawag/MSBNK-Eawag-EQ01207157.txt new file mode 100644 index 00000000000..a04bc055256 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207157.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01207157 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-00777ff5a9b6f6dd6e32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 0.12 + 68.9957 CF3- 1 68.9958 -0.38 + 76.0006 C2F2N- 1 76.0004 2.64 + 95.025 C4H3N2O- 1 95.0251 -1.42 + 113.0156 C4H2FN2O- 1 113.0157 -0.85 + 125.0397 C10H5- 3 125.0397 0.18 + 156.0199 C8H3F3- 4 156.0192 4.5 + 164.0506 C12H6N- 2 164.0506 0.39 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.9985 540900.1 999 + 68.9957 305021.6 563 + 76.0006 28891.8 53 + 95.025 33906.8 62 + 113.0156 45600.1 84 + 125.0397 15041.1 27 + 156.0199 16689.3 30 + 164.0506 26808 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207158.txt b/Eawag/MSBNK-Eawag-EQ01207158.txt new file mode 100644 index 00000000000..1f18421ea33 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207158.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01207158 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-c3120efa187fbb8b00ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.12 + 68.9957 CF3- 1 68.9958 -0.38 + 96.0006 C8- 2 96.0005 0.73 + 113.0155 C4H2FN2O- 1 113.0157 -1.53 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.9985 414003.3 999 + 68.9957 201334.3 485 + 96.0006 9356.4 22 + 113.0155 12290.1 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207159.txt b/Eawag/MSBNK-Eawag-EQ01207159.txt new file mode 100644 index 00000000000..19b63e235ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207159.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01207159 +RECORD_TITLE: Afoxolaner; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12071 +CH$NAME: Afoxolaner +CH$NAME: 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H17ClF9N3O3 +CH$EXACT_MASS: 625.0814726 +CH$SMILES: C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40) +CH$LINK: PUBCHEM CID:25154249 +CH$LINK: INCHIKEY OXDDDHGGRFRLEE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-658 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.486 min +MS$FOCUSED_ION: BASE_PEAK 670.0798 +MS$FOCUSED_ION: PRECURSOR_M/Z 624.0742 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-47d1fb4217d4157562d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.46 + 68.9957 CF3- 1 68.9958 -1.38 + 96.0005 C8- 2 96.0005 -0.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 65.9985 270584.2 999 + 68.9957 119742.3 442 + 96.0005 13300.7 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207201.txt b/Eawag/MSBNK-Eawag-EQ01207201.txt new file mode 100644 index 00000000000..b9aa996a569 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207201.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01207201 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000j-0000900000-41a8ccf54c56af14de23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 439.9289 C16H8Cl3F3NO2S+ 10 439.9288 0.25 + 496.9505 C18H7Cl3F5N3O2+ 2 496.9519 -2.82 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 439.9289 21138140 999 + 496.9505 16237506 767 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207202.txt b/Eawag/MSBNK-Eawag-EQ01207202.txt new file mode 100644 index 00000000000..3daa8133fea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207202.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01207202 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-e6dcaf918d81003eaa5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 439.9288 C16H8Cl3F3NO2S+ 9 439.9288 0.12 + 496.9528 C18H7Cl3F5N3O2+ 6 496.9519 1.85 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 439.9288 42087520 999 + 496.9528 211457.4 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207203.txt b/Eawag/MSBNK-Eawag-EQ01207203.txt new file mode 100644 index 00000000000..c4a154f559d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207203.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01207203 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900100000-9e78a9fab4f8a576ed3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.9957 C7H4NO2S+ 7 165.9957 0.09 + 166.9986 CH9Cl2N2O3+ 6 166.9985 0.54 + 312.941 C3H6Cl3F4N3O3+ 18 312.9405 1.4 + 374.962 C11H7Cl2F4N3OS+ 25 374.9618 0.54 + 408.9232 C11H4Cl2F5N2O3S+ 19 408.9234 -0.55 + 409.9296 C16H8Cl3F3OS+ 18 409.9308 -2.96 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 165.9957 14511108 999 + 166.9986 116240.6 8 + 312.941 158613.9 10 + 374.962 1165455.8 80 + 408.9232 1794957.8 123 + 409.9296 342320.3 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207204.txt b/Eawag/MSBNK-Eawag-EQ01207204.txt new file mode 100644 index 00000000000..bf2afe09b43 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207204.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01207204 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900100000-0d8aee21de8a4c11ae17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0338 C4H4N+ 1 66.0338 0.22 + 82.9951 C4H3S+ 1 82.995 0.88 + 94.0289 C5H4NO+ 2 94.0287 1.25 + 96.0029 C5H4S+ 2 96.0028 0.65 + 120.9981 C6H3NS+ 3 120.9981 0.23 + 123.9975 CH3FN3OS+ 3 123.9975 -0.22 + 149.0056 C8H5OS+ 6 149.0056 0.26 + 150.0006 C7H4NOS+ 4 150.0008 -1.64 + 165.9957 C7H4NO2S+ 7 165.9957 -0.18 + 166.9993 CH9Cl2N2O3+ 4 166.9985 4.83 + 305.9673 C6H10Cl3F3NO3+ 22 305.9673 -0.03 + 374.9628 C11H7Cl2F4N3OS+ 25 374.9618 2.9 + 408.9232 C11H4Cl2F5N2O3S+ 19 408.9234 -0.55 + 439.9289 C16H8Cl3F3NO2S+ 10 439.9288 0.18 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 66.0338 123688.5 4 + 82.9951 85982.7 3 + 94.0289 321326.9 12 + 96.0029 84597.1 3 + 120.9981 55107.5 2 + 123.9975 84190.6 3 + 149.0056 1498809.8 58 + 150.0006 138984.9 5 + 165.9957 25465296 999 + 166.9993 114019.4 4 + 305.9673 60753.3 2 + 374.9628 703819.5 27 + 408.9232 1542897.5 60 + 439.9289 1570459.8 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207205.txt b/Eawag/MSBNK-Eawag-EQ01207205.txt new file mode 100644 index 00000000000..00aa143befc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207205.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01207205 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1900000000-2abdaae940e065111d16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0339 C4H4N+ 1 66.0338 0.45 + 67.0178 C4H3O+ 1 67.0178 -0.18 + 68.9793 C3HS+ 1 68.9793 -0.14 + 69.9871 C3H2S+ 1 69.9872 -0.93 + 77.0386 C6H5+ 2 77.0386 -0.02 + 78.0337 C5H4N+ 1 78.0338 -1.76 + 81.987 C4H2S+ 1 81.9872 -2.06 + 82.995 C4H3S+ 1 82.995 -0.22 + 85.9695 C2NOS+ 1 85.9695 -0.26 + 90.0338 C6H4N+ 1 90.0338 -0.67 + 92.9796 C5HS+ 1 92.9793 3 + 94.0287 C5H4NO+ 1 94.0287 -0.13 + 96.0028 C5H4S+ 2 96.0028 -0.47 + 106.995 C6H3S+ 3 106.995 -0.23 + 108.0028 C6H4S+ 3 108.0028 -0.22 + 110.0059 C5H4NS+ 2 110.0059 0.19 + 120.998 C6H3NS+ 4 120.9981 -0.84 + 136.022 C3H11Cl2F+ 3 136.0216 2.51 + 138.0008 C6H4NOS+ 4 138.0008 0.01 + 149.0057 C8H5OS+ 6 149.0056 0.98 + 150.0013 C7H4NOS+ 5 150.0008 3.04 + 165.9957 C7H4NO2S+ 7 165.9957 -0.27 + 166.998 CH9Cl2N2O3+ 5 166.9985 -2.75 + 268.0263 C14H8ClF3+ 15 268.0261 0.61 + 305.9674 C6H10Cl3F3NO3+ 23 305.9673 0.37 + 373.9546 C19H3ClN2O3S+ 26 373.9547 -0.38 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 66.0339 480948.9 25 + 67.0178 168208.5 8 + 68.9793 362312.8 19 + 69.9871 101543.9 5 + 77.0386 166245.3 8 + 78.0337 101961.4 5 + 81.987 172417 9 + 82.995 335568.6 17 + 85.9695 75992.3 3 + 90.0338 183736.8 9 + 92.9796 102985.7 5 + 94.0287 1826705.5 96 + 96.0028 350135 18 + 106.995 146050.6 7 + 108.0028 1975932.8 103 + 110.0059 1440985 75 + 120.998 305119.8 16 + 136.022 52046.7 2 + 138.0008 1239792.9 65 + 149.0057 1306453.6 68 + 150.0013 279360.4 14 + 165.9957 18988898 999 + 166.998 126345.2 6 + 268.0263 87236.7 4 + 305.9674 95105.5 5 + 373.9546 302986.3 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207206.txt b/Eawag/MSBNK-Eawag-EQ01207206.txt new file mode 100644 index 00000000000..d2114a0cc2d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207206.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ01207206 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-4900000000-07d44ea93493a9fade18 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 2 63.0229 -1.52 + 64.0308 C5H4+ 2 64.0308 0.61 + 66.0338 C4H4N+ 1 66.0338 -0.36 + 67.0177 C4H3O+ 1 67.0178 -2.57 + 68.9793 C3HS+ 1 68.9793 -0.58 + 69.9746 C2NS+ 1 69.9746 0.63 + 69.9872 C3H2S+ 1 69.9872 1.03 + 70.9948 C3H3S+ 1 70.995 -2.13 + 77.0385 C6H5+ 2 77.0386 -0.52 + 78.0338 C5H4N+ 1 78.0338 -0.39 + 81.9872 C4H2S+ 1 81.9872 -0.11 + 82.9951 C4H3S+ 1 82.995 1.16 + 83.99 C3H2NS+ 1 83.9902 -3.02 + 85.9697 C2NOS+ 1 85.9695 2.4 + 90.0338 C6H4N+ 1 90.0338 -0.16 + 92.9792 C5HS+ 2 92.9793 -1.27 + 94.0287 C5H4NO+ 1 94.0287 -0.62 + 96.0028 C5H4S+ 2 96.0028 0.09 + 106.995 C6H3S+ 3 106.995 0.19 + 108.0028 C6H4S+ 3 108.0028 -0.5 + 110.0059 C5H4NS+ 2 110.0059 -0.23 + 120.998 C6H3NS+ 4 120.9981 -0.65 + 123.9976 CH3FN3OS+ 3 123.9975 0.21 + 138.0008 C6H4NOS+ 4 138.0008 -0.33 + 149.0056 C8H5OS+ 6 149.0056 0.16 + 150.001 C7H4NOS+ 4 150.0008 1.52 + 165.9957 C7H4NO2S+ 7 165.9957 -0.27 + 208.0343 C8H7F3O3+ 13 208.0342 0.81 + 268.0262 C14H8ClF3+ 15 268.0261 0.5 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 63.0228 151853 19 + 64.0308 82411.7 10 + 66.0338 781615.6 100 + 67.0177 245600.8 31 + 68.9793 922772.2 119 + 69.9746 95519.2 12 + 69.9872 202564.6 26 + 70.9948 119342.3 15 + 77.0385 355425.8 45 + 78.0338 122486.1 15 + 81.9872 795375.4 102 + 82.9951 439531.9 56 + 83.99 50825.6 6 + 85.9697 178284.7 22 + 90.0338 208834.1 26 + 92.9792 287246.8 37 + 94.0287 3464087 446 + 96.0028 558708.1 72 + 106.995 604907.9 78 + 108.0028 4161088.2 536 + 110.0059 1327084.8 171 + 120.998 310674.2 40 + 123.9976 139230.8 17 + 138.0008 1207904.8 155 + 149.0056 657988.9 84 + 150.001 237166.8 30 + 165.9957 7744298 999 + 208.0343 102007.2 13 + 268.0262 160297.9 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207207.txt b/Eawag/MSBNK-Eawag-EQ01207207.txt new file mode 100644 index 00000000000..b1b9fa4c32d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207207.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01207207 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05nf-9200000000-28a46cbc0572fd50c634 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 -0.43 + 64.0183 C4H2N+ 1 64.0182 2.08 + 64.0307 C5H4+ 2 64.0308 -0.94 + 65.0385 C5H5+ 2 65.0386 -1.06 + 66.0338 C4H4N+ 1 66.0338 -0.02 + 67.0178 C4H3O+ 1 67.0178 -1.2 + 68.9794 C3HS+ 1 68.9793 0.2 + 69.9747 C2NS+ 1 69.9746 1.18 + 69.9873 C3H2S+ 1 69.9872 1.14 + 70.9951 C3H3S+ 1 70.995 0.88 + 77.0386 C6H5+ 2 77.0386 -0.12 + 78.0338 C5H4N+ 1 78.0338 -0.68 + 81.9872 C4H2S+ 1 81.9872 0.08 + 82.9948 C4H3S+ 1 82.995 -1.88 + 83.9666 C3OS+ 2 83.9664 2.41 + 83.9902 C3H2NS+ 1 83.9902 -0.84 + 85.9695 C2NOS+ 1 85.9695 0.36 + 90.0337 C6H4N+ 1 90.0338 -1.01 + 92.9794 C5HS+ 2 92.9793 0.21 + 94.0287 C5H4NO+ 1 94.0287 0.03 + 94.995 C5H3S+ 2 94.995 0.16 + 96.0029 C5H4S+ 2 96.0028 0.73 + 108.0028 C6H4S+ 3 108.0028 0.06 + 120.9981 C6H3NS+ 3 120.9981 0.23 + 150.0011 C7H4NOS+ 4 150.0008 2.02 + 183.0607 C13H8F+ 7 183.0605 1.2 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 63.0229 653238.6 198 + 64.0183 113454.1 34 + 64.0307 296409.7 90 + 65.0385 58697.9 17 + 66.0338 607153.1 184 + 67.0178 297830.8 90 + 68.9794 2093845 637 + 69.9747 144631.9 44 + 69.9873 430991.7 131 + 70.9951 211249.4 64 + 77.0386 529681.6 161 + 78.0338 141727 43 + 81.9872 2454857 746 + 82.9948 194521.4 59 + 83.9666 52393.2 15 + 83.9902 79916.4 24 + 85.9695 149770.2 45 + 90.0337 86620 26 + 92.9794 1674165.5 509 + 94.0287 2819855.2 858 + 94.995 315550.5 96 + 96.0029 382699.6 116 + 108.0028 3283121.8 999 + 120.9981 124965.8 38 + 150.0011 83056.5 25 + 183.0607 80163.7 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207208.txt b/Eawag/MSBNK-Eawag-EQ01207208.txt new file mode 100644 index 00000000000..3404097794f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207208.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01207208 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-07c6-9200000000-a4bd3d2bec783b511cb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 0.18 + 64.0182 C4H2N+ 1 64.0182 0.18 + 64.0307 C5H4+ 2 64.0308 -1.06 + 65.0386 C5H5+ 2 65.0386 0.58 + 66.0338 C4H4N+ 1 66.0338 -0.48 + 67.0179 C4H3O+ 1 67.0178 0.39 + 68.9794 C3HS+ 1 68.9793 0.2 + 69.9746 C2NS+ 1 69.9746 0.52 + 69.9872 C3H2S+ 1 69.9872 1.03 + 70.9951 C3H3S+ 1 70.995 0.88 + 77.0386 C6H5+ 2 77.0386 0.18 + 78.0338 C5H4N+ 1 78.0338 -0.68 + 80.9795 C4HS+ 1 80.9793 2.26 + 81.9872 C4H2S+ 1 81.9872 0.26 + 92.9794 C5HS+ 2 92.9793 0.37 + 94.0288 C5H4NO+ 2 94.0287 0.2 + 94.995 C5H3S+ 2 94.995 0.4 + 96.003 C5H4S+ 2 96.0028 1.6 + 106.995 C6H3S+ 3 106.995 0.19 + 108.0028 C6H4S+ 3 108.0028 0.06 + 183.0607 C13H8F+ 7 183.0605 1.12 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 63.0229 1872741.9 612 + 64.0182 114431.7 37 + 64.0307 461921.6 151 + 65.0386 44990.1 14 + 66.0338 204126.5 66 + 67.0179 195384.7 63 + 68.9794 3055053.8 999 + 69.9746 283100 92 + 69.9872 315151.8 103 + 70.9951 136839.5 44 + 77.0386 290528.8 95 + 78.0338 102015.6 33 + 80.9795 109904.7 35 + 81.9872 2376855 777 + 92.9794 2715976 888 + 94.0288 1229733.2 402 + 94.995 268909.9 87 + 96.003 73601.6 24 + 106.995 2556075.8 835 + 108.0028 769005.6 251 + 183.0607 83250.2 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207209.txt b/Eawag/MSBNK-Eawag-EQ01207209.txt new file mode 100644 index 00000000000..e422a0d0b1c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207209.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01207209 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-629 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.525 min +MS$FOCUSED_ION: BASE_PEAK 597.9768 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.9798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02tc-9000000000-a82412f8dfc64ad176a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 0.24 + 64.0183 C4H2N+ 1 64.0182 2.56 + 64.0308 C5H4+ 2 64.0308 0.13 + 66.0338 C4H4N+ 1 66.0338 0.33 + 67.0181 C4H3O+ 2 67.0178 3.24 + 68.9794 C3HS+ 1 68.9793 0.2 + 69.9745 C2NS+ 1 69.9746 -1.22 + 69.987 C3H2S+ 1 69.9872 -2.02 + 70.9952 C3H3S+ 1 70.995 2.39 + 77.0386 C6H5+ 2 77.0386 0.28 + 80.9794 C4HS+ 1 80.9793 0.85 + 81.9872 C4H2S+ 1 81.9872 0.36 + 83.9663 C3OS+ 1 83.9664 -2.22 + 85.9696 C2NOS+ 1 85.9695 1.25 + 92.9794 C5HS+ 2 92.9793 0.54 + 93.9747 Cl2FH5+ 2 93.9747 0.45 + 94.0287 C5H4NO+ 1 94.0287 -0.29 + 94.9949 C5H3S+ 2 94.995 -0.97 + 106.995 C6H3S+ 3 106.995 0.19 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.0229 2694516.2 788 + 64.0183 87818.3 25 + 64.0308 335475.3 98 + 66.0338 97615.5 28 + 67.0181 118045.4 34 + 68.9794 3320495.8 972 + 69.9745 391057.6 114 + 69.987 240204 70 + 70.9952 77472.4 22 + 77.0386 127554.6 37 + 80.9794 188648.9 55 + 81.9872 1564304.5 458 + 83.9663 63230.8 18 + 85.9696 94778.6 27 + 92.9794 3412082.2 999 + 93.9747 129043.3 37 + 94.0287 299226.2 87 + 94.9949 264532.2 77 + 106.995 1498328.1 438 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207251.txt b/Eawag/MSBNK-Eawag-EQ01207251.txt new file mode 100644 index 00000000000..8c4e905fb51 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207251.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01207251 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0200090000-d18c284fd8afcb66bce7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 161.0168 C5H3F2N2O2- 6 161.0168 -0.22 + 181.023 C5H4F3N2O2- 6 181.023 -0.27 + 573.9595 C20H12Cl3F5N3O3S- 1 573.9591 0.81 + 593.9656 C20H13Cl3F6N3O3S- 1 593.9653 0.58 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 161.0168 831101.4 26 + 181.023 9987942 320 + 573.9595 1764430.8 56 + 593.9656 31126796 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207252.txt b/Eawag/MSBNK-Eawag-EQ01207252.txt new file mode 100644 index 00000000000..5a6c3ac4572 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207252.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01207252 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03e9-0900000000-cadc83410061966c9174 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9959 CF3- 1 68.9958 1.61 + 113.0154 C4H2FN2O- 2 113.0157 -2.27 + 134.0059 C4H2F2NO2- 2 134.0059 0.16 + 136.0226 C7H6NS- 4 136.0226 -0.26 + 153.0282 CH9F2NO3S- 4 153.0277 3.36 + 161.0167 C5H3F2N2O2- 5 161.0168 -0.79 + 181.023 C5H4F3N2O2- 6 181.023 -0.35 + 341.9319 C14H7Cl3NOS- 19 341.9319 -0.05 + 573.9596 C20H12Cl3F5N3O3S- 1 573.9591 0.91 + 593.9645 C20H13Cl3F6N3O3S- 1 593.9653 -1.26 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 68.9959 92299.9 5 + 113.0154 101245.8 5 + 134.0059 68761.2 4 + 136.0226 954331.4 56 + 153.0282 508428.4 29 + 161.0167 16974218 999 + 181.023 15272348 898 + 341.9319 738562.6 43 + 573.9596 223107.8 13 + 593.9645 134518.8 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207253.txt b/Eawag/MSBNK-Eawag-EQ01207253.txt new file mode 100644 index 00000000000..ec823f1988c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207253.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01207253 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-01f9f5b91dbd063f7247 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9984 C3NO- 1 65.9985 -1.62 + 68.9958 CF3- 1 68.9958 0.28 + 70.9961 C3H3S- 1 70.9961 0.56 + 93.0094 C4HN2O- 1 93.0094 -0.63 + 103.9953 C3F2NO- 2 103.9953 -0.86 + 113.0154 C4H2FN2O- 2 113.0157 -2.14 + 113.9996 C4HFNO2- 2 113.9997 -0.94 + 118.0111 C4H2F2NO- 3 118.011 0.72 + 124.0014 ClF3H4N2- 3 124.0021 -4.96 + 133.0221 C4H3F2N2O- 4 133.0219 1.48 + 134.0059 C4H2F2NO2- 3 134.0059 -0.18 + 136.0225 C7H6NS- 4 136.0226 -1.05 + 141.0106 C5H2FN2O2- 5 141.0106 0.27 + 153.028 CH9F2NO3S- 3 153.0277 2.36 + 161.0167 C5H3F2N2O2- 6 161.0168 -0.41 + 181.023 C5H4F3N2O2- 6 181.023 -0.19 + 341.932 C14H7Cl3NOS- 19 341.9319 0.31 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.9984 86625.3 5 + 68.9958 212302.8 13 + 70.9961 256864.4 15 + 93.0094 112247.1 6 + 103.9953 145390.3 8 + 113.0154 183876.3 11 + 113.9996 191281.2 11 + 118.0111 156303.1 9 + 124.0014 83210.9 5 + 133.0221 143347.3 8 + 134.0059 380673.1 23 + 136.0225 1189658.4 73 + 141.0106 324033.5 19 + 153.028 368025.8 22 + 161.0167 16210468 999 + 181.023 2655029 163 + 341.932 637684.9 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207254.txt b/Eawag/MSBNK-Eawag-EQ01207254.txt new file mode 100644 index 00000000000..49ebe6e2835 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207254.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01207254 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1900000000-e212a51f76c6dd56b346 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 1.16 + 68.9957 CF3- 1 68.9958 -0.38 + 70.9961 C3H3S- 1 70.9961 -0.19 + 76.0003 C2F2N- 1 76.0004 -1.47 + 86.0049 ClFH4N2- 2 86.0053 -4.18 + 93.0094 C4HN2O- 1 93.0094 -0.55 + 103.9954 C3F2NO- 3 103.9953 0.46 + 113.0158 C4H2FN2O- 3 113.0157 1.51 + 113.9997 C4HFNO2- 2 113.9997 0.53 + 118.011 C4H2F2NO- 3 118.011 0.07 + 121.004 C2H5ClF3- 2 121.0037 2.04 + 124.0016 ClF3H4N2- 3 124.0021 -3.61 + 133.0219 C4H3F2N2O- 4 133.0219 0.22 + 134.0061 C4H2F2NO2- 2 134.0059 1.53 + 136.0224 C7H6NS- 4 136.0226 -1.83 + 141.0106 C5H2FN2O2- 5 141.0106 -0.05 + 153.0282 CH9F2NO3S- 4 153.0277 3.56 + 161.0167 C5H3F2N2O2- 6 161.0168 -0.6 + 181.0228 C5H4F3N2O2- 6 181.023 -1.03 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.9986 203385 33 + 68.9957 387683 63 + 70.9961 993806.9 163 + 76.0003 122617.1 20 + 86.0049 162834 26 + 93.0094 89022.9 14 + 103.9954 563239.5 92 + 113.0158 110864.4 18 + 113.9997 192708.7 31 + 118.011 147224.2 24 + 121.004 62472.7 10 + 124.0016 84764.5 13 + 133.0219 92868.4 15 + 134.0061 489032.7 80 + 136.0224 439379.2 72 + 141.0106 226489.8 37 + 153.0282 95209.7 15 + 161.0167 6074698.5 999 + 181.0228 260732.2 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207255.txt b/Eawag/MSBNK-Eawag-EQ01207255.txt new file mode 100644 index 00000000000..b4a764c243a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207255.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01207255 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02mi-9600000000-49f8b92d0e961e4e74a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.93 + 68.9957 CF3- 1 68.9958 -1.16 + 70.9961 C3H3S- 1 70.9961 -0.3 + 76.0004 C2F2N- 1 76.0004 -0.07 + 78.0161 C2H2F2N- 1 78.0161 0.12 + 82.9959 C4H3S- 1 82.9961 -2.68 + 83.0253 C3H3N2O- 2 83.0251 2.66 + 86.0049 ClFH4N2- 2 86.0053 -4.27 + 93.0093 C4HN2O- 1 93.0094 -1.12 + 103.9953 C3F2NO- 2 103.9953 -0.86 + 113.0159 C4H2FN2O- 3 113.0157 1.64 + 114 C4HFNO2- 2 113.9997 2.47 + 118.011 C4H2F2NO- 3 118.011 0.2 + 134.0059 C4H2F2NO2- 2 134.0059 0.27 + 141.0108 C5H2FN2O2- 3 141.0106 1.35 + 161.0168 C5H3F2N2O2- 6 161.0168 -0.32 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 65.9985 243583.5 162 + 68.9957 594944.3 397 + 70.9961 1494798.9 999 + 76.0004 390122.5 260 + 78.0161 60669.4 40 + 82.9959 166278.9 111 + 83.0253 51859.2 34 + 86.0049 77342.3 51 + 93.0093 79831.7 53 + 103.9953 702210 469 + 113.0159 76456.8 51 + 114 109591.4 73 + 118.011 73628.3 49 + 134.0059 263217.7 175 + 141.0108 90710 60 + 161.0168 1107035.6 739 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207256.txt b/Eawag/MSBNK-Eawag-EQ01207256.txt new file mode 100644 index 00000000000..19dd4a14a7b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207256.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01207256 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00xr-9100000000-23261a9b4811c9c714bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 1.16 + 68.9957 CF3- 1 68.9958 -0.94 + 70.9961 C3H3S- 1 70.9961 -0.3 + 76.0005 C2F2N- 1 76.0004 0.33 + 78.0161 C2H2F2N- 1 78.0161 -0.27 + 82.996 C4H3S- 1 82.9961 -1.39 + 83.025 C3H3N2O- 1 83.0251 -0.74 + 103.9952 C3F2NO- 2 103.9953 -1.23 + 113.9995 C4HFNO2- 2 113.9997 -1.41 + 161.0169 C5H3F2N2O2- 6 161.0168 0.72 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.9986 217010.9 121 + 68.9957 676467.4 379 + 70.9961 1779666.8 999 + 76.0005 594260.8 333 + 78.0161 46468.8 26 + 82.996 189007 106 + 83.025 30695.9 17 + 103.9952 474528 266 + 113.9995 76121.3 42 + 161.0169 124488.1 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207257.txt b/Eawag/MSBNK-Eawag-EQ01207257.txt new file mode 100644 index 00000000000..c6f8538655c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207257.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01207257 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-78e359ff9242c526a02e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 1.16 + 68.9958 CF3- 1 68.9958 0.17 + 70.9961 C3H3S- 1 70.9961 -0.08 + 76.0004 C2F2N- 1 76.0004 0.03 + 82.996 C4H3S- 1 82.9961 -1.11 + 103.9956 C3F2NO- 2 103.9953 2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.9986 167022.9 84 + 68.9958 777340.2 391 + 70.9961 1985921.4 999 + 76.0004 340922.5 171 + 82.996 196028 98 + 103.9956 117888.3 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207258.txt b/Eawag/MSBNK-Eawag-EQ01207258.txt new file mode 100644 index 00000000000..d35dc5f73bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207258.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01207258 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-061d78af3503c62abdaa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 0.35 + 68.9958 CF3- 1 68.9958 0.28 + 70.9961 C3H3S- 1 70.9961 -0.3 + 76.0005 C2F2N- 1 76.0004 1.44 + 82.9963 C4H3S- 1 82.9961 2.66 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.9986 125818.2 79 + 68.9958 526356 334 + 70.9961 1573975.1 999 + 76.0005 101019.6 64 + 82.9963 78277.3 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207259.txt b/Eawag/MSBNK-Eawag-EQ01207259.txt new file mode 100644 index 00000000000..15d508a6bae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207259.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01207259 +RECORD_TITLE: Lotilaner; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12072 +CH$NAME: Lotilaner +CH$NAME: 3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophene-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H14Cl3F6N3O3S +CH$EXACT_MASS: 594.972565 +CH$SMILES: CC1=C(SC(=C1)C2=NOC(C2)(C3=CC(=C(C(=C3)Cl)Cl)Cl)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F +CH$IUPAC: InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33) +CH$LINK: PUBCHEM CID:46244682 +CH$LINK: INCHIKEY HDKWFBCPLKNOCK-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.514 min +MS$FOCUSED_ION: BASE_PEAK 595.9622 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.9653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-c492b4799e00ad7345de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9987 C3NO- 2 65.9985 2.89 + 68.9958 CF3- 1 68.9958 0.06 + 70.9961 C3H3S- 1 70.9961 0.03 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 65.9987 69809.7 66 + 68.9958 221607.6 210 + 70.9961 1052304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01210501.txt b/Eawag/MSBNK-Eawag-EQ01210501.txt new file mode 100644 index 00000000000..74a083409b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01210501.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01210501 +RECORD_TITLE: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12105 +CH$NAME: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA) +CH$NAME: 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6F9NO4S +CH$EXACT_MASS: 370.9873823 +CH$SMILES: CN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19) +CH$LINK: PUBCHEM CID:22286935 +CH$LINK: INCHIKEY SKGBGOQHXBAKKO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.137 min +MS$FOCUSED_ION: BASE_PEAK 393.9765 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.9947 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0009000000-e4b06a6f55004e3164a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 325.9893 C6H5F9NO2S+ 1 325.9892 0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 325.9893 198720.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01210551.txt b/Eawag/MSBNK-Eawag-EQ01210551.txt new file mode 100644 index 00000000000..6ddc40d1c82 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01210551.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01210551 +RECORD_TITLE: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12105 +CH$NAME: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA) +CH$NAME: 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6F9NO4S +CH$EXACT_MASS: 370.9873823 +CH$SMILES: CN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19) +CH$LINK: PUBCHEM CID:22286935 +CH$LINK: INCHIKEY SKGBGOQHXBAKKO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.148 min +MS$FOCUSED_ION: BASE_PEAK 369.9797 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.9801 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0091000000-fb8c83d95d264180a63f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.9608 FO2S- 1 82.9609 -0.07 + 218.9861 C4F9- 1 218.9862 -0.34 + 282.9481 C4F9O2S- 1 282.9481 0.02 + 311.9747 C5H3F9NO2S- 1 311.9746 0.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 82.9608 7164495.5 43 + 218.9861 45311636 272 + 282.9481 166370128 999 + 311.9747 38317120 230 +// diff --git a/Eawag/MSBNK-Eawag-EQ01210552.txt b/Eawag/MSBNK-Eawag-EQ01210552.txt new file mode 100644 index 00000000000..40cb106c6a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01210552.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01210552 +RECORD_TITLE: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12105 +CH$NAME: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA) +CH$NAME: 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6F9NO4S +CH$EXACT_MASS: 370.9873823 +CH$SMILES: CN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19) +CH$LINK: PUBCHEM CID:22286935 +CH$LINK: INCHIKEY SKGBGOQHXBAKKO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.148 min +MS$FOCUSED_ION: BASE_PEAK 369.9797 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.9801 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1092000000-b0dceaaa4a064df65c49 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.9608 FO2S- 1 82.9609 -0.81 + 218.9861 C4F9- 1 218.9862 -0.55 + 282.948 C4F9O2S- 1 282.9481 -0.41 + 311.9746 C5H3F9NO2S- 1 311.9746 -0.18 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 82.9608 34272760 189 + 218.9861 180309184 999 + 282.948 48663516 269 + 311.9746 59223956 328 +// diff --git a/Eawag/MSBNK-Eawag-EQ01210553.txt b/Eawag/MSBNK-Eawag-EQ01210553.txt new file mode 100644 index 00000000000..c0a492112b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01210553.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01210553 +RECORD_TITLE: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12105 +CH$NAME: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA) +CH$NAME: 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6F9NO4S +CH$EXACT_MASS: 370.9873823 +CH$SMILES: CN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19) +CH$LINK: PUBCHEM CID:22286935 +CH$LINK: INCHIKEY SKGBGOQHXBAKKO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.148 min +MS$FOCUSED_ION: BASE_PEAK 369.9797 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.9801 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-5093000000-fd8ded8a877aa3aad863 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.9608 FO2S- 1 82.9609 -0.07 + 111.9878 CH3FNO2S- 1 111.9874 3.78 + 218.9861 C4F9- 1 218.9862 -0.34 + 311.9747 C5H3F9NO2S- 1 311.9746 0.31 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 82.9608 27586118 664 + 111.9878 987377.9 23 + 218.9861 41450076 999 + 311.9747 17798972 428 +// diff --git a/Eawag/MSBNK-Eawag-EQ01210554.txt b/Eawag/MSBNK-Eawag-EQ01210554.txt new file mode 100644 index 00000000000..ecca47fcfb0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01210554.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01210554 +RECORD_TITLE: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12105 +CH$NAME: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA) +CH$NAME: 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6F9NO4S +CH$EXACT_MASS: 370.9873823 +CH$SMILES: CN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19) +CH$LINK: PUBCHEM CID:22286935 +CH$LINK: INCHIKEY SKGBGOQHXBAKKO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.148 min +MS$FOCUSED_ION: BASE_PEAK 369.9797 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.9801 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9010000000-dccebd5e7cc1b69388bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9703 HO2S- 1 64.9703 1.08 + 82.9608 FO2S- 1 82.9609 -0.44 + 218.9865 C4F9- 1 218.9862 1.4 + 311.9745 C5H3F9NO2S- 1 311.9746 -0.47 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 64.9703 2685264.5 100 + 82.9608 26693416 999 + 218.9865 3956478.2 148 + 311.9745 1389281.8 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ01210555.txt b/Eawag/MSBNK-Eawag-EQ01210555.txt new file mode 100644 index 00000000000..45a6819069b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01210555.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01210555 +RECORD_TITLE: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12105 +CH$NAME: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA) +CH$NAME: 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6F9NO4S +CH$EXACT_MASS: 370.9873823 +CH$SMILES: CN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19) +CH$LINK: PUBCHEM CID:22286935 +CH$LINK: INCHIKEY SKGBGOQHXBAKKO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.148 min +MS$FOCUSED_ION: BASE_PEAK 369.9797 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.9801 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-93d577b55a53f54fa1c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9704 HO2S- 1 64.9703 1.44 + 68.9956 CF3- 1 68.9958 -2.15 + 82.9608 FO2S- 1 82.9609 -0.16 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 64.9704 2196649.2 131 + 68.9956 1079001.8 64 + 82.9608 16642824 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01210556.txt b/Eawag/MSBNK-Eawag-EQ01210556.txt new file mode 100644 index 00000000000..c93e5b281b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01210556.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01210556 +RECORD_TITLE: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12105 +CH$NAME: N-Methylperfluorobutane sulfonamidoacetic acid (N-MeFBSAA) +CH$NAME: 2-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H6F9NO4S +CH$EXACT_MASS: 370.9873823 +CH$SMILES: CN(CC(=O)O)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C7H6F9NO4S/c1-17(2-3(18)19)22(20,21)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H2,1H3,(H,18,19) +CH$LINK: PUBCHEM CID:22286935 +CH$LINK: INCHIKEY SKGBGOQHXBAKKO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.148 min +MS$FOCUSED_ION: BASE_PEAK 369.9797 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.9801 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-e5510e7f61ff4dde4f06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9703 HO2S- 1 64.9703 -0.33 + 68.9958 CF3- 1 68.9958 0.5 + 82.9608 FO2S- 1 82.9609 -0.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 64.9703 1771042.8 208 + 68.9958 1596121.4 188 + 82.9608 8473154 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211351.txt b/Eawag/MSBNK-Eawag-EQ01211351.txt new file mode 100644 index 00000000000..befc58a3c88 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211351.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01211351 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1009800000-be4d50b8d424e50f11e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9811 H2NO2S- 1 79.9812 -1.17 + 261.991 C8F8N- 4 261.9908 0.43 + 268.9821 C5F11- 1 268.983 -3.15 + 281.997 C8HF9N- 2 281.9971 -0.15 + 322.0087 C8H3F11N- 1 322.0095 -2.51 + 345.9587 C8HF9NO2S- 2 345.959 -0.83 + 365.965 C8H2F10NO2S- 1 365.9652 -0.51 + 385.9713 C8H3F11NO2S- 1 385.9714 -0.31 + 405.9777 C8H4F12NO2S- 1 405.9777 0.08 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 79.9811 18659350 170 + 261.991 881939 8 + 268.9821 3089366.8 28 + 281.997 1307464.9 11 + 322.0087 2353812 21 + 345.9587 10559841 96 + 365.965 49207384 450 + 385.9713 47324032 433 + 405.9777 109141040 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211352.txt b/Eawag/MSBNK-Eawag-EQ01211352.txt new file mode 100644 index 00000000000..e84900d377a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211352.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01211352 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-2029000000-556a3dce70aefb7ae4b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9706 NOS- 1 61.9706 0.07 + 63.9624 O2S- 1 63.9624 -0.01 + 79.9811 H2NO2S- 1 79.9812 -0.5 + 82.9608 FO2S- 1 82.9609 -0.16 + 101.9653 C2NO2S- 1 101.9655 -1.8 + 103.9812 C2H2NO2S- 1 103.9812 0.2 + 249.991 C7F8N- 3 249.9908 0.44 + 261.9908 C8F8N- 4 261.9908 -0.15 + 268.9832 C5F11- 2 268.983 0.82 + 281.9971 C8HF9N- 2 281.9971 0.06 + 290.9529 C6F9OS- 3 290.9532 -0.96 + 322.0093 C8H3F11N- 2 322.0095 -0.61 + 345.9589 C8HF9NO2S- 2 345.959 -0.3 + 365.9653 C8H2F10NO2S- 1 365.9652 0.24 + 385.971 C8H3F11NO2S- 1 385.9714 -1.02 + 405.9776 C8H4F12NO2S- 1 405.9777 -0.14 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.9706 3621130.2 31 + 63.9624 900275.9 7 + 79.9811 40094388 350 + 82.9608 1503814.8 13 + 101.9653 1358004.9 11 + 103.9812 2644923 23 + 249.991 1619477.1 14 + 261.9908 16683661 145 + 268.9832 3028275 26 + 281.9971 13311924 116 + 290.9529 4698646.5 41 + 322.0093 788596.3 6 + 345.9589 114241768 999 + 365.9653 37920856 331 + 385.971 5393336.5 47 + 405.9776 2086428.9 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211353.txt b/Eawag/MSBNK-Eawag-EQ01211353.txt new file mode 100644 index 00000000000..d6409db5b81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211353.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01211353 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01tc-8193000000-f23e138a72d0b0153f62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9706 NOS- 1 61.9706 0.32 + 63.9624 O2S- 1 63.9624 -1.38 + 76.9703 CHO2S- 1 76.9703 -0.21 + 77.9656 NO2S- 1 77.9655 0.37 + 79.9811 H2NO2S- 1 79.9812 -0.31 + 82.961 FO2S- 1 82.9609 1.68 + 101.9655 C2NO2S- 1 101.9655 -0.38 + 103.9815 C2H2NO2S- 1 103.9812 3.06 + 211.9943 C7F6N- 3 211.994 1.36 + 242.9861 C6F9- 1 242.9862 -0.38 + 261.9909 C8F8N- 4 261.9908 0.31 + 266.9856 C8F9- 1 266.9862 -2.22 + 281.9971 C8HF9N- 2 281.9971 0.17 + 290.9533 C6F9OS- 3 290.9532 0.3 + 345.959 C8HF9NO2S- 2 345.959 0.06 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 61.9706 10086268 256 + 63.9624 2737396 69 + 76.9703 4926959.5 125 + 77.9656 2889870 73 + 79.9811 39340572 999 + 82.961 963730.5 24 + 101.9655 6651959.5 168 + 103.9815 1531572.1 38 + 211.9943 1854876.8 47 + 242.9861 22896646 581 + 261.9909 20184332 512 + 266.9856 1020332.8 25 + 281.9971 5398857.5 137 + 290.9533 10168765 258 + 345.959 22091718 560 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211354.txt b/Eawag/MSBNK-Eawag-EQ01211354.txt new file mode 100644 index 00000000000..978335e443e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211354.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01211354 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-9030000000-9a3e5c23d332ecccb77c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.67 + 61.9706 NOS- 1 61.9706 -0.11 + 63.9625 O2S- 1 63.9624 0.35 + 68.9959 CF3- 1 68.9958 2.16 + 76.9703 CHO2S- 1 76.9703 0.09 + 77.9654 NO2S- 1 77.9655 -1.1 + 78.9734 HNO2S- 1 78.9733 0.99 + 79.9811 H2NO2S- 1 79.9812 -0.41 + 82.9608 FO2S- 1 82.9609 -0.16 + 101.9654 C2NO2S- 1 101.9655 -0.91 + 142.9921 C4F5- 1 142.9926 -3.29 + 192.9905 C2HF8O- 1 192.9905 -0.16 + 211.9938 C7F6N- 2 211.994 -1.09 + 242.9861 C6F9- 2 242.9862 -0.26 + 249.9911 C7F8N- 3 249.9908 1.11 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0037 563150.9 13 + 61.9706 24333160 579 + 63.9625 8788978 209 + 68.9959 521459.1 12 + 76.9703 8350015 198 + 77.9654 7115185 169 + 78.9734 1395129.5 33 + 79.9811 41966492 999 + 82.9608 885495.1 21 + 101.9654 5066772.5 120 + 142.9921 3139125.8 74 + 192.9905 1699592.5 40 + 211.9938 2240714.5 53 + 242.9861 28602186 680 + 249.9911 1867419.8 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211355.txt b/Eawag/MSBNK-Eawag-EQ01211355.txt new file mode 100644 index 00000000000..e4ae40ed6bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211355.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01211355 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03fr-9010000000-d505daf77477aeeb43d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.05 + 61.9706 NOS- 1 61.9706 -0.18 + 63.9624 O2S- 1 63.9624 -1.02 + 68.9959 CF3- 1 68.9958 1.72 + 76.9702 CHO2S- 1 76.9703 -0.7 + 77.9655 NO2S- 1 77.9655 -0.71 + 78.9735 HNO2S- 1 78.9733 1.76 + 79.9811 H2NO2S- 1 79.9812 -0.31 + 92.9956 C3F3- 1 92.9958 -1.8 + 101.9656 C2NO2S- 1 101.9655 0.37 + 142.9926 C4F5- 1 142.9926 0.23 + 192.9891 C5F7- 1 192.9894 -1.44 + 211.9945 C7F6N- 3 211.994 1.93 + 216.9907 C4HF8O- 2 216.9905 0.91 + 242.9862 C6F9- 2 242.9862 0.12 + 261.9913 C8F8N- 4 261.9908 1.71 + 266.9865 C8F9- 2 266.9862 1.32 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 50.0036 866977.5 30 + 61.9706 28127834 999 + 63.9624 12575247 446 + 68.9959 1131803.1 40 + 76.9702 5370775 190 + 77.9655 9593686 340 + 78.9735 1930762.8 68 + 79.9811 23875556 847 + 92.9956 730703.2 25 + 101.9656 1688531.6 59 + 142.9926 982571.6 34 + 192.9891 1872293.9 66 + 211.9945 1212430.9 43 + 216.9907 1053121.2 37 + 242.9862 11794517 418 + 261.9913 3462527.5 122 + 266.9865 834293.1 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211356.txt b/Eawag/MSBNK-Eawag-EQ01211356.txt new file mode 100644 index 00000000000..17eb788cc92 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211356.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01211356 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03fr-9000000000-b56d68db5366dce39803 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.09 + 61.9706 NOS- 1 61.9706 -0.11 + 63.9624 O2S- 1 63.9624 -0.19 + 68.9958 CF3- 1 68.9958 0.94 + 76.9703 CHO2S- 1 76.9703 0.78 + 77.9655 NO2S- 1 77.9655 -0.32 + 78.9733 HNO2S- 1 78.9733 -0.36 + 79.9811 H2NO2S- 1 79.9812 -0.5 + 92.996 C3F3- 1 92.9958 2.8 + 142.9929 C4F5- 1 142.9926 2.58 + 192.9893 C5F7- 1 192.9894 -0.25 + 211.9951 C7F6N- 2 211.994 4.96 + 242.9856 C6F9- 1 242.9862 -2.21 + 261.9914 C8F8N- 4 261.9908 2.17 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 50.0036 796109.8 19 + 61.9706 41136672 999 + 63.9624 25489846 619 + 68.9958 1055588.9 25 + 76.9703 5343214 129 + 77.9655 13136453 319 + 78.9733 2761110.2 67 + 79.9811 16358862 397 + 92.996 1684138.8 40 + 142.9929 907954.2 22 + 192.9893 2124732.8 51 + 211.9951 544568.2 13 + 242.9856 3550060.8 86 + 261.9914 685484.7 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211357.txt b/Eawag/MSBNK-Eawag-EQ01211357.txt new file mode 100644 index 00000000000..113f99a5cd4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211357.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01211357 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-e39318b7d3e2ef91f8f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.32 + 61.9706 NOS- 1 61.9706 -0.24 + 63.9624 O2S- 1 63.9624 -0.19 + 76.9704 CHO2S- 1 76.9703 1.68 + 77.9655 NO2S- 1 77.9655 -0.41 + 78.9732 HNO2S- 1 78.9733 -1.91 + 79.9812 H2NO2S- 1 79.9812 0.17 + 92.9959 C3F3- 1 92.9958 2.06 + 97.9978 C5F2- 1 97.9974 4.89 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0036 1162712.4 25 + 61.9706 44867460 999 + 63.9624 42193456 939 + 76.9704 1698470.8 37 + 77.9655 12867201 286 + 78.9732 2363053.8 52 + 79.9812 5484118 122 + 92.9959 1234226.2 27 + 97.9978 1285269.9 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211358.txt b/Eawag/MSBNK-Eawag-EQ01211358.txt new file mode 100644 index 00000000000..08c8c9dbc5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211358.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01211358 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-681dcd61b7c6a3fdb323 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0038 C3N- 1 50.0036 3.11 + 61.9706 NOS- 1 61.9706 -0.24 + 63.9624 O2S- 1 63.9624 -0.3 + 77.9655 NO2S- 1 77.9655 -0.41 + 78.9734 HNO2S- 1 78.9733 0.41 + 79.9813 H2NO2S- 1 79.9812 1.98 + 97.9976 C5F2- 1 97.9974 2.24 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0038 383162.6 8 + 61.9706 32505294 742 + 63.9624 43738532 999 + 77.9655 6974658 159 + 78.9734 855760.4 19 + 79.9813 1012251.2 23 + 97.9976 525906.4 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211359.txt b/Eawag/MSBNK-Eawag-EQ01211359.txt new file mode 100644 index 00000000000..164325a0941 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211359.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01211359 +RECORD_TITLE: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12113 +CH$NAME: 6:2 Fluorotelomer sulfonamide (6:2 FTSAm) +CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H6F13NO2S +CH$EXACT_MASS: 426.9911657 +CH$SMILES: C(CS(=O)(=O)N)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8H6F13NO2S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24) +CH$LINK: PUBCHEM CID:11669093 +CH$LINK: INCHIKEY SQAFCSVGKMMETM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-456 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.496 min +MS$FOCUSED_ION: BASE_PEAK 425.9837 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.9839 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-50ae2af161ef9677af27 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9706 NOS- 1 61.9706 -0.54 + 63.9624 O2S- 1 63.9624 -0.42 + 77.9655 NO2S- 1 77.9655 0.17 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 61.9706 25989146 706 + 63.9624 36728864 999 + 77.9655 3325097.5 90 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211401.txt b/Eawag/MSBNK-Eawag-EQ01211401.txt new file mode 100644 index 00000000000..92676d9e18c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211401.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01211401 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-621 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.892 min +MS$FOCUSED_ION: BASE_PEAK 588.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.0542 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-7a889f5ac229ffec017a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 154.0532 C4H12NO3S+ 2 154.0532 -0.51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 154.0532 50701556 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211402.txt b/Eawag/MSBNK-Eawag-EQ01211402.txt new file mode 100644 index 00000000000..4923b0ce4c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211402.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01211402 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-621 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.892 min +MS$FOCUSED_ION: BASE_PEAK 588.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.0542 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-43f5f4f00a4ca9dd2904 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 0.4 + 154.0532 C4H12NO3S+ 2 154.0532 -0.31 + 392.9981 C11H4F11O3+ 5 392.9979 0.41 + 407.0133 C10H8F13S+ 5 407.0134 -0.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 73.0648 598022.7 6 + 154.0532 90496200 999 + 392.9981 1161386 12 + 407.0133 6470320 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211403.txt b/Eawag/MSBNK-Eawag-EQ01211403.txt new file mode 100644 index 00000000000..510290e84fb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211403.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01211403 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-621 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.892 min +MS$FOCUSED_ION: BASE_PEAK 588.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.0542 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900100000-d43dcbbd14f9fee11a22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0647 C4H9O+ 1 73.0648 -1.16 + 79.0011 C2H4FS+ 1 79.0012 -1.81 + 137.0268 C4H9O3S+ 3 137.0267 0.56 + 154.0532 C4H12NO3S+ 2 154.0532 -0.41 + 407.0133 C10H8F13S+ 5 407.0134 -0.09 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 73.0647 3332305 83 + 79.0011 419098.1 10 + 137.0268 334204.4 8 + 154.0532 40022724 999 + 407.0133 8688135 216 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211404.txt b/Eawag/MSBNK-Eawag-EQ01211404.txt new file mode 100644 index 00000000000..f6d1c55176b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211404.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01211404 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-621 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.892 min +MS$FOCUSED_ION: BASE_PEAK 588.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.0542 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uk9-8900000000-c2887a3eee6308633f0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9857 CH2FS+ 1 64.9856 2.45 + 73.0105 C3H5S+ 1 73.0106 -1.72 + 73.0648 C4H9O+ 1 73.0648 -0.12 + 79.0012 C2H4FS+ 1 79.0012 -0.84 + 137.0267 C4H9O3S+ 3 137.0267 0.11 + 154.0532 C4H12NO3S+ 2 154.0532 -0.11 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 64.9857 181858.1 22 + 73.0105 340975.1 41 + 73.0648 5683751.5 687 + 79.0012 1723398.1 208 + 137.0267 333826.9 40 + 154.0532 8255772.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211407.txt b/Eawag/MSBNK-Eawag-EQ01211407.txt new file mode 100644 index 00000000000..a5058742cec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211407.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01211407 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-621 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.892 min +MS$FOCUSED_ION: BASE_PEAK 588.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.0542 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-29f82875c9bb827f34d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0197 C2H3F2+ 1 65.0197 -1.2 + 68.9947 CF3+ 1 68.9947 0.07 + 73.065 C4H9O+ 1 73.0648 3.33 + 77.0196 C3H3F2+ 1 77.0197 -2.31 + 95.0102 C3H2F3+ 1 95.0103 -1.62 + 113.0008 C3HF4+ 1 113.0009 -0.5 + 130.9914 C3F5+ 1 130.9915 -0.63 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0197 911805.4 342 + 68.9947 2662513.5 999 + 73.065 188719.1 70 + 77.0196 308698 115 + 95.0102 346670 130 + 113.0008 388930.8 145 + 130.9914 328560.9 123 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211451.txt b/Eawag/MSBNK-Eawag-EQ01211451.txt new file mode 100644 index 00000000000..7d01080f739 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211451.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01211451 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-8745f0c42db62f8b77a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 586.0401 C15H17F13NO4S2- 1 586.0397 0.69 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 586.0401 1037259520 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211452.txt b/Eawag/MSBNK-Eawag-EQ01211452.txt new file mode 100644 index 00000000000..c23b6a3eeca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211452.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01211452 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-cf8673178d766ca25dea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9576 O3S- 1 79.9574 2.81 + 104.0175 C3H6NOS- 1 104.0176 -0.62 + 135.0121 C4H7O3S- 3 135.0121 -0.1 + 152.0385 C2H12F2NS2- 2 152.0385 0.37 + 206.0494 C7H12NO4S- 3 206.0493 0.87 + 586.04 C15H17F13NO4S2- 1 586.0397 0.48 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 79.9576 2328981.8 2 + 104.0175 2156029 2 + 135.0121 19401924 23 + 152.0385 19459632 23 + 206.0494 36543000 43 + 586.04 830287296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211453.txt b/Eawag/MSBNK-Eawag-EQ01211453.txt new file mode 100644 index 00000000000..37e3a82a14b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211453.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01211453 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-4940030000-19b00ba3b6eacd675938 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.24 + 80.9651 HO3S- 1 80.9652 -0.56 + 94.9811 CH3O3S- 1 94.9808 2.89 + 96.9599 HO4S- 1 96.9601 -2.44 + 104.0176 C3H6NOS- 1 104.0176 0.11 + 135.0121 C4H7O3S- 4 135.0121 -0.44 + 149.9866 C3H4NO4S- 2 149.9867 -0.06 + 206.0493 C7H12NO4S- 3 206.0493 0.13 + 275.9731 C2H7F7O3S2- 11 275.973 0.14 + 292.983 C4H8F5NO4S2- 5 292.982 3.3 + 318.9641 C5H2F11OS- 3 318.9656 -4.65 + 586.04 C15H17F13NO4S2- 1 586.0397 0.48 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 79.9573 67191800 383 + 80.9651 15601616 88 + 94.9811 2512933.5 14 + 96.9599 5528648 31 + 104.0176 26690334 152 + 135.0121 175255312 999 + 149.9866 1523442 8 + 206.0493 97153680 553 + 275.9731 3754035 21 + 292.983 2098922 11 + 318.9641 6578313 37 + 586.04 74918080 427 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211454.txt b/Eawag/MSBNK-Eawag-EQ01211454.txt new file mode 100644 index 00000000000..980ff4841a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211454.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01211454 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004r-9510000000-9c7be11ff706265374a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0298 C3H4NO- 1 70.0298 -0.69 + 79.9574 O3S- 1 79.9574 -0.05 + 80.9652 HO3S- 1 80.9652 0.1 + 94.981 CH3O3S- 1 94.9808 1.69 + 96.96 HO4S- 1 96.9601 -1.58 + 104.0175 C3H6NOS- 1 104.0176 -0.11 + 135.0121 C4H7O3S- 4 135.0121 -0.33 + 206.0491 C5H14F2NOS2- 2 206.049 0.51 + 216.9904 C7F7- 3 216.9894 4.91 + 275.9729 C2H7F7O3S2- 10 275.973 -0.63 + 292.9828 C4H8F5NO4S2- 5 292.982 2.68 + 298.9586 C8F9S- 3 298.9582 1.17 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 70.0298 4345275.5 16 + 79.9574 256926960 999 + 80.9652 25411926 98 + 94.981 4417634.5 17 + 96.96 7242724 28 + 104.0175 29903826 116 + 135.0121 150660384 585 + 206.0491 21477668 83 + 216.9904 5947306 23 + 275.9729 2569937.8 9 + 292.9828 7188895.5 27 + 298.9586 16160544 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211455.txt b/Eawag/MSBNK-Eawag-EQ01211455.txt new file mode 100644 index 00000000000..f37dba8fe1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211455.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01211455 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9200000000-d83a72643f9bb9f17211 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0298 C3H4NO- 1 70.0298 -0.47 + 79.9573 O3S- 1 79.9574 -0.43 + 80.9652 HO3S- 1 80.9652 -0.27 + 94.9808 CH3O3S- 1 94.9808 -0.32 + 96.9601 HO4S- 1 96.9601 0.23 + 104.0176 C3H6NOS- 1 104.0176 0.19 + 135.012 C4H7O3S- 4 135.0121 -0.78 + 152.0385 C2H12F2NS2- 2 152.0385 0.17 + 192.9889 C5F7- 2 192.9894 -2.23 + 206.0485 C5H14F2NOS2- 5 206.049 -2.52 + 216.9892 C7F7- 2 216.9894 -0.57 + 298.9578 C8F9S- 1 298.9582 -1.38 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 70.0298 4331883 12 + 79.9573 337461312 999 + 80.9652 25169654 74 + 94.9808 3287434.8 9 + 96.9601 7014159 20 + 104.0176 13130993 38 + 135.012 53501052 158 + 152.0385 14964718 44 + 192.9889 3086473.8 9 + 206.0485 1423449 4 + 216.9892 12375452 36 + 298.9578 8368247 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211456.txt b/Eawag/MSBNK-Eawag-EQ01211456.txt new file mode 100644 index 00000000000..bd71ba60287 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211456.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01211456 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-528d3d53c151e6cc6dc3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0298 C3H4NO- 1 70.0298 -0.14 + 79.9573 O3S- 1 79.9574 -0.33 + 80.9652 HO3S- 1 80.9652 0.29 + 96.9602 HO4S- 1 96.9601 0.94 + 104.0175 C3H6NOS- 1 104.0176 -0.77 + 152.0383 C2H12F2NS2- 2 152.0385 -1.04 + 192.9896 C5F7- 2 192.9894 1.01 + 216.9897 C7F7- 3 216.9894 1.61 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 70.0298 2782104.8 8 + 79.9573 345103456 999 + 80.9652 21781512 63 + 96.9602 6157951 17 + 104.0175 3970479 11 + 152.0383 4028053 11 + 192.9896 3109139.5 9 + 216.9897 10005005 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211457.txt b/Eawag/MSBNK-Eawag-EQ01211457.txt new file mode 100644 index 00000000000..dc730e4480e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211457.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01211457 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-470bb5c2e158075ae661 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.33 + 80.9651 HO3S- 1 80.9652 -1.22 + 92.9956 C3F3- 1 92.9958 -1.96 + 96.9602 HO4S- 1 96.9601 1.49 + 142.9928 C4F5- 1 142.9926 1.83 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 79.9573 312547360 999 + 80.9651 11556021 36 + 92.9956 1935291.5 6 + 96.9602 5157517.5 16 + 142.9928 2652823.8 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211458.txt b/Eawag/MSBNK-Eawag-EQ01211458.txt new file mode 100644 index 00000000000..65aa86855d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211458.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01211458 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-53339b211361ccc42cd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.24 + 80.9653 HO3S- 1 80.9652 1.99 + 92.9958 C3F3- 1 92.9958 0.25 + 96.96 HO4S- 1 96.9601 -1.26 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.9573 302531456 999 + 80.9653 6722262.5 22 + 92.9958 3531643.8 11 + 96.96 3326077.8 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211459.txt b/Eawag/MSBNK-Eawag-EQ01211459.txt new file mode 100644 index 00000000000..6c462c923f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211459.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01211459 +RECORD_TITLE: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12114 +CH$NAME: 6:2 Fluorotelomer Thioether Amido Sulfonic Acid (6:2 FtTAoS) +CH$NAME: 2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoylamino]propane-1-sulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18F13NO4S2 +CH$EXACT_MASS: 587.0469665 +CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,31,32,33) +CH$LINK: PUBCHEM CID:57257889 +CH$LINK: INCHIKEY DKVATWZCDNHYCW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.881 min +MS$FOCUSED_ION: BASE_PEAK 586.0399 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.0397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-a2b97d7743054fdd6364 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 79.9573 159277648 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211551.txt b/Eawag/MSBNK-Eawag-EQ01211551.txt new file mode 100644 index 00000000000..acacc36400b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211551.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01211551 +RECORD_TITLE: Perfluorooctanesulfinic Acid (PFOSI); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12115 +CH$NAME: Perfluorooctanesulfinic Acid (PFOSI) +CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8HF17O2S +CH$EXACT_MASS: 483.9425792 +CH$SMILES: C(C(C(C(C(F)(F)S(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8HF17O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)28(26)27/h(H,26,27) +CH$LINK: PUBCHEM CID:110548 +CH$LINK: INCHIKEY DFCYBFLXCKGZML-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.704 min +MS$FOCUSED_ION: BASE_PEAK 482.9351 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.9353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2020900000-b8a21f6c6b35f248361c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.9609 FO2S- 1 82.9609 0.02 + 168.9894 C3F7- 1 168.9894 0.25 + 218.9861 C4F9- 1 218.9862 -0.2 + 268.983 C5F11- 1 268.983 0.02 + 418.9735 C8F17- 1 418.9734 0.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 82.9609 167931968 231 + 168.9894 64432700 88 + 218.9861 142398112 196 + 268.983 33360740 45 + 418.9735 724524864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211552.txt b/Eawag/MSBNK-Eawag-EQ01211552.txt new file mode 100644 index 00000000000..bc04c47f4f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211552.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01211552 +RECORD_TITLE: Perfluorooctanesulfinic Acid (PFOSI); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12115 +CH$NAME: Perfluorooctanesulfinic Acid (PFOSI) +CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8HF17O2S +CH$EXACT_MASS: 483.9425792 +CH$SMILES: C(C(C(C(C(F)(F)S(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8HF17O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)28(26)27/h(H,26,27) +CH$LINK: PUBCHEM CID:110548 +CH$LINK: INCHIKEY DFCYBFLXCKGZML-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.704 min +MS$FOCUSED_ION: BASE_PEAK 482.9351 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.9353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-5960000000-eea5243547f2e4b9279e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.9608 FO2S- 1 82.9609 -0.35 + 118.9924 C2F5- 1 118.9926 -1.2 + 168.9893 C3F7- 1 168.9894 -0.29 + 218.9862 C4F9- 1 218.9862 0.01 + 268.9823 C5F11- 1 268.983 -2.59 + 418.9722 C8F17- 1 418.9734 -2.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 82.9608 138966272 686 + 118.9924 15549874 76 + 168.9893 202213856 999 + 218.9862 120343624 594 + 268.9823 28910824 142 + 418.9722 21622308 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211553.txt b/Eawag/MSBNK-Eawag-EQ01211553.txt new file mode 100644 index 00000000000..13043b0fcac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211553.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01211553 +RECORD_TITLE: Perfluorooctanesulfinic Acid (PFOSI); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12115 +CH$NAME: Perfluorooctanesulfinic Acid (PFOSI) +CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8HF17O2S +CH$EXACT_MASS: 483.9425792 +CH$SMILES: C(C(C(C(C(F)(F)S(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8HF17O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)28(26)27/h(H,26,27) +CH$LINK: PUBCHEM CID:110548 +CH$LINK: INCHIKEY DFCYBFLXCKGZML-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.704 min +MS$FOCUSED_ION: BASE_PEAK 482.9351 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.9353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-9400000000-3e9f66f4dbdbbbc74313 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.9608 FO2S- 1 82.9609 -0.16 + 118.9924 C2F5- 1 118.9926 -1.78 + 168.9893 C3F7- 1 168.9894 -0.65 + 218.9864 C4F9- 1 218.9862 1.19 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 82.9608 88878624 999 + 118.9924 15172565 170 + 168.9893 30707166 345 + 218.9864 2659006.2 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211554.txt b/Eawag/MSBNK-Eawag-EQ01211554.txt new file mode 100644 index 00000000000..993acd28ef2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211554.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01211554 +RECORD_TITLE: Perfluorooctanesulfinic Acid (PFOSI); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12115 +CH$NAME: Perfluorooctanesulfinic Acid (PFOSI) +CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfinic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8HF17O2S +CH$EXACT_MASS: 483.9425792 +CH$SMILES: C(C(C(C(C(F)(F)S(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C8HF17O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)28(26)27/h(H,26,27) +CH$LINK: PUBCHEM CID:110548 +CH$LINK: INCHIKEY DFCYBFLXCKGZML-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-514 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.704 min +MS$FOCUSED_ION: BASE_PEAK 482.9351 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.9353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9200000000-cc454164dbfa3761f4ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.9608 FO2S- 1 82.9609 -0.9 + 118.9927 C2F5- 1 118.9926 1.24 + 168.9896 C3F7- 1 168.9894 1.34 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 82.9608 60816208 999 + 118.9927 9126977 149 + 168.9896 4634673 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ01578101.txt b/Eawag/MSBNK-Eawag-EQ01578101.txt new file mode 100644 index 00000000000..1a2bfaa67b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01578101.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01578101 +RECORD_TITLE: Flumethrin; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 15781 +CH$NAME: Flumethrin +CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H22Cl2FNO3 +CH$EXACT_MASS: 509.0960771 +CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C +CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 +CH$LINK: PUBCHEM CID:91702 +CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.694 min +MS$FOCUSED_ION: BASE_PEAK 527.1303 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-0090000000-bf766b14ff8bb4f5ae91 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 138.9946 C7H4ClO+ 2 138.9945 0.7 + 203.0625 C13H12Cl+ 2 203.0622 1.39 + 231.0582 C11H15Cl2N+ 4 231.0576 2.59 + 239.039 C13H13Cl2+ 2 239.0389 0.65 + 240.0426 C11H11ClNO3+ 1 240.0422 1.59 + 267.0339 C14H13Cl2O+ 3 267.0338 0.53 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 138.9946 99889.9 145 + 203.0625 13625 19 + 231.0582 5063.4 7 + 239.039 315653.3 458 + 240.0426 3324.8 4 + 267.0339 687341.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01578102.txt b/Eawag/MSBNK-Eawag-EQ01578102.txt new file mode 100644 index 00000000000..be289642e83 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01578102.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01578102 +RECORD_TITLE: Flumethrin; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 15781 +CH$NAME: Flumethrin +CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H22Cl2FNO3 +CH$EXACT_MASS: 509.0960771 +CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C +CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 +CH$LINK: PUBCHEM CID:91702 +CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.694 min +MS$FOCUSED_ION: BASE_PEAK 527.1303 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0190000000-10e88248044f92bbb123 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 138.9945 C7H4ClO+ 2 138.9945 0.04 + 168.0935 C13H12+ 2 168.0934 1.08 + 203.0623 C13H12Cl+ 1 203.0622 0.56 + 204.0697 C13H13Cl+ 2 204.07 -1.75 + 231.0574 C11H15Cl2N+ 3 231.0576 -0.91 + 239.0391 C13H13Cl2+ 2 239.0389 0.78 + 267.0338 C14H13Cl2O+ 3 267.0338 0.18 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 138.9945 97943.9 198 + 168.0935 17267.2 34 + 203.0623 181290.1 367 + 204.0697 39012.1 79 + 231.0574 15847.2 32 + 239.0391 493284.4 999 + 267.0338 202293.3 409 +// diff --git a/Eawag/MSBNK-Eawag-EQ01578103.txt b/Eawag/MSBNK-Eawag-EQ01578103.txt new file mode 100644 index 00000000000..7ec3e12e120 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01578103.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01578103 +RECORD_TITLE: Flumethrin; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 15781 +CH$NAME: Flumethrin +CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H22Cl2FNO3 +CH$EXACT_MASS: 509.0960771 +CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C +CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 +CH$LINK: PUBCHEM CID:91702 +CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.694 min +MS$FOCUSED_ION: BASE_PEAK 527.1303 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0490000000-08ba438d22f7dae4b3b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.0154 C7H6Cl+ 1 125.0153 1.53 + 127.0308 C7H8Cl+ 1 127.0309 -1.17 + 138.9946 C7H4ClO+ 2 138.9945 0.7 + 168.0933 C13H12+ 2 168.0934 -0.19 + 169.1005 C13H13+ 3 169.1012 -4.14 + 175.0317 C11H8Cl+ 3 175.0309 4.56 + 176.0393 C11H9Cl+ 2 176.0387 3.42 + 203.0623 C13H12Cl+ 2 203.0622 0.71 + 204.0701 C13H13Cl+ 1 204.07 0.27 + 239.0394 C13H13Cl2+ 2 239.0389 2.12 + 267.0342 C14H13Cl2O+ 2 267.0338 1.67 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 125.0154 21972.1 78 + 127.0308 30532 108 + 138.9946 72495.9 257 + 168.0933 135665.7 482 + 169.1005 10224.4 36 + 175.0317 14017.6 49 + 176.0393 17282.4 61 + 203.0623 281061.9 999 + 204.0701 122906.2 436 + 239.0394 115240.2 409 + 267.0342 26930.6 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ01578104.txt b/Eawag/MSBNK-Eawag-EQ01578104.txt new file mode 100644 index 00000000000..2fc64b10d0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01578104.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01578104 +RECORD_TITLE: Flumethrin; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 15781 +CH$NAME: Flumethrin +CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H22Cl2FNO3 +CH$EXACT_MASS: 509.0960771 +CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C +CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 +CH$LINK: PUBCHEM CID:91702 +CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.694 min +MS$FOCUSED_ION: BASE_PEAK 527.1303 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0920000000-88a71b2d18409e1657f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.76 + 91.0544 C7H7+ 1 91.0542 2.27 + 125.0151 C7H6Cl+ 1 125.0153 -0.91 + 138.9947 C7H4ClO+ 2 138.9945 1.58 + 152.0625 C12H8+ 2 152.0621 2.76 + 153.0701 C12H9+ 2 153.0699 1.26 + 165.0702 C13H9+ 2 165.0699 1.99 + 167.0855 C13H11+ 2 167.0855 0.07 + 168.0933 C13H12+ 2 168.0934 -0.1 + 169.1017 C13H13+ 2 169.1012 2.8 + 175.0311 C11H8Cl+ 1 175.0309 1.07 + 176.0386 C11H9Cl+ 1 176.0387 -0.57 + 179.086 C11H12FO+ 2 179.0867 -3.71 + 188.0388 C12H9Cl+ 1 188.0387 0.33 + 189.0467 C12H10Cl+ 1 189.0466 0.83 + 203.0623 C13H12Cl+ 1 203.0622 0.41 + 204.0703 C13H13Cl+ 2 204.07 1.24 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 67.0542 10399.7 48 + 91.0544 18910.2 87 + 125.0151 35426 164 + 138.9947 50444.4 234 + 152.0625 18866.2 87 + 153.0701 69334.6 322 + 165.0702 16302.4 75 + 167.0855 67856.4 315 + 168.0933 215078.4 999 + 169.1017 34392.3 159 + 175.0311 42304.8 196 + 176.0386 21556.9 100 + 179.086 13306.2 61 + 188.0388 7706.4 35 + 189.0467 28628.8 132 + 203.0623 104762.4 486 + 204.0703 75314.8 349 +// diff --git a/Eawag/MSBNK-Eawag-EQ01578105.txt b/Eawag/MSBNK-Eawag-EQ01578105.txt new file mode 100644 index 00000000000..79b62873b15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01578105.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01578105 +RECORD_TITLE: Flumethrin; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 15781 +CH$NAME: Flumethrin +CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H22Cl2FNO3 +CH$EXACT_MASS: 509.0960771 +CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C +CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 +CH$LINK: PUBCHEM CID:91702 +CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.694 min +MS$FOCUSED_ION: BASE_PEAK 527.1303 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-ccf1e41bc5d290a6aeec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 1.52 + 91.0545 C7H7+ 1 91.0542 2.85 + 125.0152 C7H6Cl+ 1 125.0153 -0.73 + 128.0621 C10H8+ 1 128.0621 0.11 + 138.9946 C7H4ClO+ 2 138.9945 0.81 + 139.0063 C6H2FNO2+ 1 139.0064 -0.63 + 141.0697 C11H9+ 1 141.0699 -1 + 142.0779 C11H10+ 1 142.0777 1.28 + 149.0159 C9H6Cl+ 2 149.0153 4.34 + 152.0622 C12H8+ 2 152.0621 0.95 + 153.0699 C12H9+ 2 153.0699 0.16 + 154.0782 C12H10+ 2 154.0777 3.05 + 158.9768 C7H5Cl2+ 2 158.9763 3.5 + 165.0701 C13H9+ 2 165.0699 1.16 + 166.0775 C13H10+ 2 166.0777 -1.32 + 167.0856 C13H11+ 2 167.0855 0.71 + 168.0934 C13H12+ 2 168.0934 0.54 + 169.101 C13H13+ 2 169.1012 -0.81 + 175.031 C11H8Cl+ 1 175.0309 0.37 + 176.0387 C11H9Cl+ 1 176.0387 0.04 + 178.0779 C14H10+ 2 178.0777 0.88 + 189.0469 C12H10Cl+ 2 189.0466 2.04 + 203.0629 C13H12Cl+ 3 203.0622 3.57 + 204.0706 C13H13Cl+ 2 204.07 2.67 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 67.0543 16548.3 109 + 91.0545 22193.6 146 + 125.0152 83310.5 549 + 128.0621 12235.7 80 + 138.9946 21743.1 143 + 139.0063 16474.9 108 + 141.0697 29089.5 191 + 142.0779 12884.8 84 + 149.0159 21950 144 + 152.0622 49367 325 + 153.0699 144275.4 951 + 154.0782 37733 248 + 158.9768 20424.6 134 + 165.0701 26441.6 174 + 166.0775 8967 59 + 167.0856 97458.6 642 + 168.0934 151526.2 999 + 169.101 43296.1 285 + 175.031 43192.9 284 + 176.0387 13926.6 91 + 178.0779 7803 51 + 189.0469 44474.7 293 + 203.0629 21649.9 142 + 204.0706 26965.4 177 +// diff --git a/Eawag/MSBNK-Eawag-EQ01578106.txt b/Eawag/MSBNK-Eawag-EQ01578106.txt new file mode 100644 index 00000000000..e6a43e7f0c5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01578106.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01578106 +RECORD_TITLE: Flumethrin; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 15781 +CH$NAME: Flumethrin +CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H22Cl2FNO3 +CH$EXACT_MASS: 509.0960771 +CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C +CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 +CH$LINK: PUBCHEM CID:91702 +CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.694 min +MS$FOCUSED_ION: BASE_PEAK 527.1303 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-0900000000-0bd410586a8daa5dd060 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 1.05 + 67.0542 C5H7+ 1 67.0542 -1.1 + 91.0543 C7H7+ 1 91.0542 0.34 + 125.0155 C7H6Cl+ 1 125.0153 2.33 + 128.0622 C10H8+ 1 128.0621 0.95 + 138.9944 C7H4ClO+ 2 138.9945 -0.61 + 139.0063 C6H2FNO2+ 1 139.0064 -0.85 + 141.0698 C11H9+ 1 141.0699 -0.25 + 149.0156 C9H6Cl+ 1 149.0153 2.29 + 152.0622 C12H8+ 2 152.0621 1.15 + 153.0698 C12H9+ 2 153.0699 -0.33 + 154.0777 C12H10+ 2 154.0777 0.28 + 158.9764 C7H5Cl2+ 1 158.9763 0.43 + 162.0229 C10H7Cl+ 1 162.0231 -0.89 + 165.0701 C13H9+ 2 165.0699 1.34 + 166.0779 C13H10+ 2 166.0777 1.16 + 167.0857 C13H11+ 2 167.0855 1.17 + 168.0936 C13H12+ 2 168.0934 1.45 + 169.1017 C13H13+ 2 169.1012 3.26 + 175.031 C11H8Cl+ 1 175.0309 0.46 + 178.0777 C14H10+ 2 178.0777 -0.06 + 189.0461 C12H10Cl+ 2 189.0466 -2.48 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 65.0386 12153.2 58 + 67.0542 16569.4 80 + 91.0543 36121 174 + 125.0155 71350.9 345 + 128.0622 22004.2 106 + 138.9944 14436.6 69 + 139.0063 20189.8 97 + 141.0698 35358.5 170 + 149.0156 27688 133 + 152.0622 80377.6 388 + 153.0698 206590.6 999 + 154.0777 62096.3 300 + 158.9764 15022 72 + 162.0229 12379.7 59 + 165.0701 41207.3 199 + 166.0779 14474.6 69 + 167.0857 112088.5 542 + 168.0936 46861.4 226 + 169.1017 17598.1 85 + 175.031 41805 202 + 178.0777 14593.6 70 + 189.0461 21574.1 104 +// diff --git a/Eawag/MSBNK-Eawag-EQ01578107.txt b/Eawag/MSBNK-Eawag-EQ01578107.txt new file mode 100644 index 00000000000..2935ea5569f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01578107.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01578107 +RECORD_TITLE: Flumethrin; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 15781 +CH$NAME: Flumethrin +CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H22Cl2FNO3 +CH$EXACT_MASS: 509.0960771 +CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C +CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 +CH$LINK: PUBCHEM CID:91702 +CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.694 min +MS$FOCUSED_ION: BASE_PEAK 527.1303 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-01cab3254bdcfe70cd35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0388 C5H5+ 1 65.0386 2.81 + 75.0231 C6H3+ 1 75.0229 1.7 + 91.0544 C7H7+ 1 91.0542 1.51 + 98.9999 C5H4Cl+ 1 98.9996 3.2 + 115.0544 C9H7+ 1 115.0542 1.41 + 125.0154 C7H6Cl+ 1 125.0153 0.86 + 128.0622 C10H8+ 1 128.0621 0.95 + 139.0544 C11H7+ 1 139.0542 1.47 + 141.0699 C11H9+ 1 141.0699 0.51 + 149.0153 C9H6Cl+ 1 149.0153 0.44 + 152.0622 C12H8+ 2 152.0621 0.85 + 153.0701 C12H9+ 2 153.0699 1.26 + 154.0778 C12H10+ 2 154.0777 0.48 + 165.0699 C13H9+ 2 165.0699 -0.05 + 167.0857 C13H11+ 2 167.0855 0.8 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.0388 19859.4 113 + 75.0231 14835.1 84 + 91.0544 23768.8 135 + 98.9999 16811.9 95 + 115.0544 34594 196 + 125.0154 31878.2 181 + 128.0622 59411.7 338 + 139.0544 15354.4 87 + 141.0699 43667.8 248 + 149.0153 29303.5 166 + 152.0622 175457.6 999 + 153.0701 154696.1 880 + 154.0778 41154.1 234 + 165.0699 71556 407 + 167.0857 44569.5 253 +// diff --git a/Eawag/MSBNK-Eawag-EQ01578108.txt b/Eawag/MSBNK-Eawag-EQ01578108.txt new file mode 100644 index 00000000000..5ec1284c63f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01578108.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01578108 +RECORD_TITLE: Flumethrin; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.02.25 +AUTHORS: G. Martella [dtc], B. Beck [dtc,com], L. Aisch [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2026 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 15781 +CH$NAME: Flumethrin +CH$NAME: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H22Cl2FNO3 +CH$EXACT_MASS: 509.0960771 +CH$SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C +CH$IUPAC: InChI=1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3 +CH$LINK: PUBCHEM CID:91702 +CH$LINK: INCHIKEY YXWCBRDRVXHABN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-541 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.694 min +MS$FOCUSED_ION: BASE_PEAK 527.1303 +MS$FOCUSED_ION: PRECURSOR_M/Z 510.1034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-2900000000-0714053dcd9081bbde42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 1.69 + 65.0387 C5H5+ 1 65.0386 2.34 + 75.0231 C6H3+ 1 75.0229 2 + 77.0386 C6H5+ 1 77.0386 0.87 + 89.0384 C7H5+ 1 89.0386 -2.27 + 91.0543 C7H7+ 1 91.0542 0.34 + 95.0493 C6H7O+ 2 95.0491 1.38 + 98.9998 C5H4Cl+ 1 98.9996 2.2 + 102.0463 C8H6+ 1 102.0464 -0.56 + 115.0542 C9H7+ 1 115.0542 -0.31 + 125.0152 C7H6Cl+ 1 125.0153 -0.06 + 126.0463 C10H6+ 1 126.0464 -0.46 + 127.0548 C10H7+ 2 127.0542 4.36 + 128.062 C10H8+ 1 128.0621 -0.24 + 139.0545 C11H7+ 1 139.0542 2.13 + 141.0704 C11H9+ 2 141.0699 3.43 + 149.0152 C9H6Cl+ 1 149.0153 -0.27 + 151.0541 C12H7+ 2 151.0542 -0.98 + 152.0622 C12H8+ 2 152.0621 1.05 + 153.0697 C12H9+ 2 153.0699 -1.03 + 165.0701 C13H9+ 2 165.0699 1.06 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 63.023 13960.1 82 + 65.0387 25009.9 148 + 75.0231 25139.2 149 + 77.0386 9235.1 54 + 89.0384 32504.7 193 + 91.0543 21172.1 125 + 95.0493 7428.7 44 + 98.9998 20212.4 120 + 102.0463 11038.9 65 + 115.0542 49245.2 292 + 125.0152 11813.2 70 + 126.0463 11371 67 + 127.0548 13471.8 80 + 128.062 36756.9 218 + 139.0545 27354.3 162 + 141.0704 14128.5 83 + 149.0152 6364.4 37 + 151.0541 17138.1 101 + 152.0622 168073.9 999 + 153.0697 64389 382 + 165.0701 54479.7 323 +//