ACCESSION: MSBNK-Eawag-EQ01142853
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11428
CH$NAME: Torasemidecarboxylic acid
CH$NAME: Torsemide Carboxylic Acid
CH$NAME: 3-[[3-(propan-2-ylcarbamoylsulfamoyl)pyridin-4-yl]amino]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H18N4O5S
CH$EXACT_MASS: 378.0997907
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C(=O)O
CH$IUPAC: InChI=1S/C16H18N4O5S/c1-10(2)18-16(23)20-26(24,25)14-9-17-7-6-13(14)19-12-5-3-4-11(8-12)15(21)22/h3-10H,1-2H3,(H,17,19)(H,21,22)(H2,18,20,23)
CH$LINK: CHEBI
155916
CH$LINK: PUBCHEM
CID:14475218
CH$LINK: INCHIKEY
PGPRBNDLCZQUST-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
48062317
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.449 min
MS$FOCUSED_ION: BASE_PEAK 377.0924
MS$FOCUSED_ION: PRECURSOR_M/Z 377.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-000t-0490000000-5f15e4f2388e26a2ffaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.9753 CHOS- 1 60.9754 -0.66
77.9656 NO2S- 1 77.9655 1.1
91.0428 C6H5N- 1 91.0427 0.39
92.038 C5H4N2- 1 92.038 -0.06
93.0457 C5H5N2- 1 93.0458 -0.78
108.0329 C5H4N2O- 1 108.0329 0.22
150.9974 C6H3N2OS- 1 150.9972 1.47
155.005 C6H5NO2S- 1 155.0046 2.03
156.0001 C5H4N2O2S- 2 155.9999 1.18
168.0568 C10H6N3- 2 168.0567 0.66
169.0772 C11H9N2- 3 169.0771 0.29
181.0646 C11H7N3- 2 181.0645 0.33
182.0724 C11H8N3- 2 182.0724 0
183.0564 C11H7N2O- 3 183.0564 0.3
184.0879 C11H10N3- 2 184.088 -0.72
212.0294 C11H6N3S- 2 212.0288 2.71
230.0396 C11H8N3OS- 2 230.0394 1.13
231.0235 C11H7N2O2S- 1 231.0234 0.7
248.05 C11H10N3O2S- 1 248.0499 0.27
275.014 C12H7N2O4S- 1 275.0132 2.86
292.0398 C12H10N3O4S- 2 292.0398 0.31
318.0205 C13H8N3O5S- 2 318.019 4.7
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
60.9753 882071.4 30
77.9656 547929.6 18
91.0428 325422.4 11
92.038 840852.2 28
93.0457 552433.1 18
108.0329 1787007 60
150.9974 859209.6 29
155.005 318748.6 10
156.0001 2245340.8 76
168.0568 109159 3
169.0772 339727.8 11
181.0646 7199361.5 245
182.0724 8029490 273
183.0564 563108.8 19
184.0879 1669758.1 56
212.0294 610969.9 20
230.0396 1319125.5 44
231.0235 2190995.2 74
248.05 29342814 999
275.014 243624.5 8
292.0398 14320135 487
318.0205 109951.7 3
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