ACCESSION: MSBNK-Eawag-EQ01142857
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-00ou-9300000000-a6e2e56f3cd15c67c676
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.1
56.9805 C2HS- 1 56.9804 1
57.9757 CNS- 1 57.9757 -0.01
60.9754 CHOS- 1 60.9754 -0.1
61.9705 NOS- 1 61.9706 -1.68
63.9625 O2S- 1 63.9624 1.28
65.0147 C3HN2- 1 65.0145 2.46
77.9655 NO2S- 1 77.9655 -0.07
78.9735 HNO2S- 1 78.9733 1.81
79.9814 H2NO2S- 1 79.9812 2.3
91.0301 C5H3N2- 1 91.0302 -0.33
91.0426 C6H5N- 1 91.0427 -1.12
92.0381 C5H4N2- 1 92.038 0.93
92.0507 C6H6N- 1 92.0506 1.4
93.0458 C5H5N2- 1 93.0458 0.2
94.0298 C5H4NO- 1 94.0298 -0.46
107.0488 C5H5N3- 1 107.0489 -1.26
108.033 C5H4N2O- 1 108.0329 0.93
108.0568 C5H6N3- 1 108.0567 0.66
140.0506 C10H6N- 3 140.0506 0.2
141.0458 C9H5N2- 3 141.0458 0.13
165.0462 C11H5N2- 2 165.0458 2.08
167.0616 C11H7N2- 3 167.0615 0.62
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.0036 139547.7 27
56.9805 185575.6 36
57.9757 784200.6 153
60.9754 186208.2 36
61.9705 857168.2 167
63.9625 864833.6 168
65.0147 600033.4 117
77.9655 5112258.5 999
78.9735 754268.7 147
79.9814 168088.8 32
91.0301 1513092.8 295
91.0426 146106.9 28
92.0381 540557.8 105
92.0507 313177.7 61
93.0458 2030980.5 396
94.0298 190531.2 37
107.0488 229995.2 44
108.033 792195.4 154
108.0568 194193.7 37
140.0506 105888.9 20
141.0458 292051.7 57
165.0462 176827 34
167.0616 4504797.5 880
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