ACCESSION: MSBNK-Eawag-EQ01142858
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-01tc-9100000000-4855b3117a38b9994453
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0037 C3N- 1 50.0036 1.13
56.9803 C2HS- 1 56.9804 -2.35
57.9757 CNS- 1 57.9757 -0.27
61.9706 NOS- 1 61.9706 0.6
63.9625 O2S- 1 63.9624 0.2
64.0194 C4H2N- 1 64.0193 1.69
65.0145 C3HN2- 1 65.0145 -0.24
66.0348 C4H4N- 1 66.0349 -1.97
77.9655 NO2S- 1 77.9655 0.12
78.9733 HNO2S- 1 78.9733 -0.02
91.0301 C5H3N2- 1 91.0302 -0.25
92.051 C6H6N- 2 92.0506 4.13
93.0458 C5H5N2- 1 93.0458 0.04
94.0298 C5H4NO- 1 94.0298 -0.46
108.0328 C5H4N2O- 1 108.0329 -1.4
140.0504 C10H6N- 2 140.0506 -1.33
141.0457 C9H5N2- 2 141.0458 -0.74
167.0616 C11H7N2- 3 167.0615 0.9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
50.0037 168147.2 36
56.9803 132142.4 28
57.9757 561821.7 120
61.9706 1557120 334
63.9625 2055052.5 441
64.0194 204156.7 43
65.0145 832014 178
66.0348 157043.3 33
77.9655 4647214 999
78.9733 705707.2 151
91.0301 1248498.2 268
92.051 205974.9 44
93.0458 1990035.9 427
94.0298 211586.1 45
108.0328 222693.8 47
140.0504 135349.8 29
141.0457 380314.5 81
167.0616 1487843.1 319
//
