ACCESSION: MSBNK-Eawag-EQ01142854
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.449 min
MS$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: splash10-001i-2920000000-ae84cdac449bd68a23c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9758 CNS- 1 57.9757 2.43
60.9754 CHOS- 1 60.9754 0.72
77.9655 NO2S- 1 77.9655 0.22
91.0426 C6H5N- 1 91.0427 -1.29
92.0381 C5H4N2- 1 92.038 0.68
93.0458 C5H5N2- 1 93.0458 -0.05
108.0329 C5H4N2O- 1 108.0329 -0.2
123.0023 C5H3N2S- 1 123.0022 0.8
135.0023 C6H3N2S- 1 135.0022 0.36
150.9968 C6H3N2OS- 1 150.9972 -2.07
155.0053 C6H5NO2S- 1 155.0046 4.2
156 C5H4N2O2S- 2 155.9999 0.39
167.0615 C11H7N2- 3 167.0615 0.35
169.077 C11H9N2- 3 169.0771 -0.61
181.0646 C11H7N3- 2 181.0645 0.16
182.0724 C11H8N3- 2 182.0724 0
183.0562 C11H7N2O- 3 183.0564 -0.96
184.088 C11H10N3- 2 184.088 0.02
196.0523 C5H12N2O4S- 3 196.0523 -0.08
213.036 C11H7N3S- 1 213.0366 -2.73
229.0327 C13H9O2S- 1 229.0329 -0.67
230.0394 C11H8N3OS- 1 230.0394 0.07
231.0235 C11H7N2O2S- 1 231.0234 0.7
248.05 C11H10N3O2S- 2 248.0499 0.46
292.0401 C12H10N3O4S- 2 292.0398 1.36
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.9758 146301.9 14
60.9754 994866 101
77.9655 1870795.4 190
91.0426 877474.8 89
92.0381 2817105.8 286
93.0458 1232418.4 125
108.0329 4272345 435
123.0023 208761.3 21
135.0023 376341 38
150.9968 1556797.8 158
155.0053 287002.7 29
156 1632212.6 166
167.0615 1932719.9 196
169.077 1291026.9 131
181.0646 9808874 999
182.0724 7490370 762
183.0562 715738 72
184.088 2333819.5 237
196.0523 251282.6 25
213.036 264118.1 26
229.0327 305260.8 31
230.0394 476019.8 48
231.0235 1292550 131
248.05 5465697 556
292.0401 316603.7 32
//
