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meier-rene merged 1 commit into from
Jul 30, 2026
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Eawag spectra 2026 #398

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43 changes: 43 additions & 0 deletions Eawag/MSBNK-Eawag-EQ00273251.txt
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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
//
43 changes: 43 additions & 0 deletions Eawag/MSBNK-Eawag-EQ00273252.txt
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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
//
49 changes: 49 additions & 0 deletions Eawag/MSBNK-Eawag-EQ00273253.txt
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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
//
55 changes: 55 additions & 0 deletions Eawag/MSBNK-Eawag-EQ00273254.txt
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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
//
55 changes: 55 additions & 0 deletions Eawag/MSBNK-Eawag-EQ00273255.txt
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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
//
43 changes: 43 additions & 0 deletions Eawag/MSBNK-Eawag-EQ00273351.txt
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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
//
47 changes: 47 additions & 0 deletions Eawag/MSBNK-Eawag-EQ00273352.txt
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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
//
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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
//
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