ACCESSION: MSBNK-Eawag-EQ01142856
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-017l-7900000000-ec58f362331e9cfc7710
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9756 CNS- 1 57.9757 -1.39
60.9753 CHOS- 1 60.9754 -0.35
61.9707 NOS- 1 61.9706 0.84
63.9625 O2S- 1 63.9624 0.56
65.0147 C3HN2- 1 65.0145 2.34
77.9655 NO2S- 1 77.9655 -0.17
79.9813 H2NO2S- 1 79.9812 1.73
91.0303 C5H3N2- 1 91.0302 1.01
91.0427 C6H5N- 1 91.0427 -0.61
92.038 C5H4N2- 1 92.038 -0.31
92.0503 C6H6N- 1 92.0506 -3.08
93.0459 C5H5N2- 1 93.0458 0.69
107.0491 C5H5N3- 1 107.0489 2.37
108.0329 C5H4N2O- 1 108.0329 0.01
135.0019 C6H3N2S- 1 135.0022 -2.58
141.0459 C9H5N2- 2 141.0458 0.89
150.9975 C6H3N2OS- 1 150.9972 2.38
167.0615 C11H7N2- 3 167.0615 -0.01
168.0565 C10H6N3- 1 168.0567 -1.25
169.0769 C11H9N2- 2 169.0771 -1.61
181.0647 C11H7N3- 2 181.0645 0.75
182.0725 C11H8N3- 2 182.0724 0.84
183.0565 C11H7N2O- 3 183.0564 0.8
184.0876 C11H10N3- 1 184.088 -2.55
212.0287 C11H6N3S- 1 212.0288 -0.45
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
57.9756 730632.3 154
60.9753 468079.9 98
61.9707 359090 75
63.9625 173553 36
65.0147 262110.5 55
77.9655 4300022.5 906
79.9813 154814.6 32
91.0303 1254921.1 264
91.0427 553207.1 116
92.038 2412050.8 508
92.0503 170640.2 35
93.0459 1047005.6 220
107.0491 266603.4 56
108.0329 2087788.8 440
135.0019 162650.3 34
141.0459 252487.8 53
150.9975 220146.3 46
167.0615 4736271 999
168.0565 476492.4 100
169.0769 1098605.4 231
181.0647 3362115.2 709
182.0725 655679.3 138
183.0565 232041.4 48
184.0876 234723.6 49
212.0287 320867.5 67
//
