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Update of the BAFG spectral data #392

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9d2efdb
Update BAFG records with spectra from CSL v26.2
olessmn May 29, 2026
055208f
Mark deprecated records
olessmn May 29, 2026
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091.txt
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ACCESSION: MSBNK-BAFG-CSL2311091
RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 110 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: [C30H63N2O]+
Expand All @@ -14,7 +15,6 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1
CH$LINK: CAS 114622-57-0
CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O
CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 15.384 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 467.4935
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-052g-9000000000-57b036757b359619d355
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL23110910.txt
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ACCESSION: MSBNK-BAFG-CSL23110910
RECORD_TITLE: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium; LC-ESI-QTOF; MS2; 30 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: (2-dodecanoylamino-ethyl)-dimethyl-tetradecyl-ammonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: [C30H63N2O]+
Expand All @@ -14,7 +15,6 @@ CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C30H62N2O/c1-5-7-9-11-13-15-16-17-19-21-23-25-28-32(3,4)29-27-31-30(33)26-24-22-20-18-14-12-10-8-6-2/h5-29H2,1-4H3/p+1
CH$LINK: CAS 114622-57-0
CH$LINK: INCHIKEY FFBIRENCNBBTSF-UHFFFAOYSA-O
CH$LINK: ChemOnt CHEMONTID:0000331; Organic compounds; Lipids and lipid-like molecules; Fatty Acyls; Fatty amides
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 15.384 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 467.4935
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-00ou-0090200000-339d68f18839aa7c2007
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL231109100.txt
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ACCESSION: MSBNK-BAFG-CSL231109100
RECORD_TITLE: Benzyl-dimethyl-octylammonium; LC-ESI-QTOF; MS2; 50 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Benzyl-dimethyl-octylammonium
CH$COMPOUND_CLASS: Industrial_process; Biocide
CH$FORMULA: [C17H30N]+
Expand All @@ -14,7 +15,6 @@ CH$SMILES: CCCCCCCC[N+](C)(C)Cc1ccccc1
CH$IUPAC: InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1
CH$LINK: CAS 46917-11-7
CH$LINK: INCHIKEY SHFLYPPECXRCFO-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000185; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenylmethylamines
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 9.034 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 248.2373
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-0006-9000000000-3affc41ce068795fe7b7
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091000.txt
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ACCESSION: MSBNK-BAFG-CSL2311091000
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 130 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Nilotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C28H22F3N7O
Expand All @@ -14,7 +15,6 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
CH$LINK: CAS 641571-10-0
CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 8.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-009x-6900000000-79dcef7918cb54d7e58a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091001.txt
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ACCESSION: MSBNK-BAFG-CSL2311091001
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 20 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Nilotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C28H22F3N7O
Expand All @@ -14,7 +15,6 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
CH$LINK: CAS 641571-10-0
CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 8.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-004i-0000090000-b30a1ec7016e0de14eda
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091002.txt
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ACCESSION: MSBNK-BAFG-CSL2311091002
RECORD_TITLE: Nilotinib; LC-ESI-QTOF; MS2; 120 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Nilotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C28H22F3N7O
Expand All @@ -14,7 +15,6 @@ CH$SMILES: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
CH$IUPAC: InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
CH$LINK: CAS 641571-10-0
CH$LINK: INCHIKEY HHZIURLSWUIHRB-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000285; Organic compounds; Benzenoids; Benzene and substituted derivatives; Anilides
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 8.404 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 528.1765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-001o-4900000000-6f18364b55593ee0998e
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091003.txt
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ACCESSION: MSBNK-BAFG-CSL2311091003
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 50 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -14,7 +15,6 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
CH$LINK: CAS 85-19-8
CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-004i-9100000000-41a21262a1ebc73cd436
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091004.txt
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@@ -1,11 +1,12 @@
ACCESSION: MSBNK-BAFG-CSL2311091004
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 20 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -14,7 +15,6 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
CH$LINK: CAS 85-19-8
CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-001i-0090000000-437bd5f4f6675f61cac7
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091005.txt
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@@ -1,11 +1,12 @@
ACCESSION: MSBNK-BAFG-CSL2311091005
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 30 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -14,7 +15,6 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
CH$LINK: CAS 85-19-8
CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-0089-1590000000-b53b9a39e58697a232a3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091006.txt
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ACCESSION: MSBNK-BAFG-CSL2311091006
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 60 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -14,7 +15,6 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
CH$LINK: CAS 85-19-8
CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-004j-9000000000-318d179344d5a48675b4
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
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14 changes: 7 additions & 7 deletions BAFG/MSBNK-BAFG-CSL2311091007.txt
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Open in desktop
Original file line number Diff line number Diff line change
@@ -1,11 +1,12 @@
ACCESSION: MSBNK-BAFG-CSL2311091007
RECORD_TITLE: 5-Chloro-2-hydroxybenzophenone; LC-ESI-QTOF; MS2; 40 V
DATE: 2025.01.17
AUTHORS: Ole Lessmann; Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2025 Federal Institute of Hydrology, Koblenz, Germany
DATE: 2026.05.29
AUTHORS: Björn Ehlig; Ole Lessmann; Kevin S. Jewell; Arne Wick
LICENSE: CC BY
COPYRIGHT: Copyright 2026 Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde), Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Chromatography method: bfg_nts_rp1
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 5-Chloro-2-hydroxybenzophenone
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product
CH$FORMULA: C13H9ClO2
Expand All @@ -14,7 +15,6 @@ CH$SMILES: Oc1ccc(Cl)cc1C(=O)c2ccccc2
CH$IUPAC: InChI=1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
CH$LINK: CAS 85-19-8
CH$LINK: INCHIKEY OMWSZDODENFLSV-UHFFFAOYSA-N
CH$LINK: ChemOnt CHEMONTID:0000120; Organic compounds; Benzenoids; Benzene and substituted derivatives; Benzophenones
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
Expand All @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: RETENTION_TIME 14.196 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0218
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with pycsl 0.1.0.dev1 and CSL 25.0
MS$DATA_PROCESSING: COMMENT Export with csl-tools 1.1.0 and CSL_v26.2
PK$SPLASH: splash10-00b9-9610000000-b560f5842e0ba1445a32
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
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