ACCESSION: MSBNK-Eawag-EQ01142803
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.459 min
MS$FOCUSED_ION: BASE_PEAK 379.1067
MS$FOCUSED_ION: PRECURSOR_M/Z 379.1071
MS$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: splash10-0006-0190000000-8767b388aa910e5babb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0169 C5H5N2S+ 1 125.0168 0.92
126.0007 C5H4NOS+ 1 126.0008 -0.9
152.0342 C7H6NO3+ 1 152.0342 -0.45
167.0603 C11H7N2+ 3 167.0604 -0.44
169.076 C11H9N2+ 3 169.076 -0.32
187.0323 C10H7N2S+ 1 187.0324 -0.58
195.0549 C4H11N4O3S+ 2 195.0546 1.35
203.028 C10H7N2OS+ 1 203.0274 2.95
205.0426 C10H9N2OS+ 1 205.043 -2.19
211.0502 C12H7N2O2+ 3 211.0502 0.03
212.057 C12H8N2O2+ 2 212.058 -4.93
213.0659 C12H9N2O2+ 3 213.0659 0.4
216.0352 C11H8N2OS+ 1 216.0352 0.15
228.0531 C12H8N2O3+ 2 228.0529 0.51
229.061 C12H9N2O3+ 2 229.0608 0.99
231.0222 C11H7N2O2S+ 1 231.0223 -0.16
249.0323 C11H9N2O3S+ 1 249.0328 -2.13
259.0171 C12H7N2O3S+ 1 259.0172 -0.17
277.0275 C12H9N2O4S+ 1 277.0278 -0.9
294.0543 C12H12N3O4S+ 2 294.0543 0.15
295.0584 C15H9N3O4+ 1 295.0588 -1.09
320.0337 C13H10N3O5S+ 1 320.0336 0.47
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
125.0169 5025799.5 17
126.0007 1545316.4 5
152.0342 2546216.5 8
167.0603 1557464.9 5
169.076 39509056 134
187.0323 2284478.2 7
195.0549 5305425.5 18
203.028 1369835.1 4
205.0426 2250835.5 7
211.0502 15111641 51
212.057 1385543.5 4
213.0659 20246184 69
216.0352 1420557.8 4
228.0531 6471585 22
229.061 8393492 28
231.0222 5129582 17
249.0323 1094272.6 3
259.0171 37934988 129
277.0275 11815050 40
294.0543 292606048 999
295.0584 3425128.8 11
320.0337 28157318 96
//
