ACCESSION: MSBNK-Eawag-EQ01142859
RECORD_TITLE: Torasemidecarboxylic acid; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-03fr-9000000000-be73893e1346fe92591b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0037 C3N- 1 50.0036 1.66
  57.9758 CNS- 1 57.9757 1.7
  61.9707 NOS- 1 61.9706 0.72
  63.9624 O2S- 1 63.9624 -0.21
  65.0145 C3HN2- 1 65.0145 -1.06
  66.035 C4H4N- 1 66.0349 1.15
  77.9655 NO2S- 1 77.9655 -0.46
  78.9735 HNO2S- 1 78.9733 1.52
  91.03 C5H3N2- 1 91.0302 -2.01
  92.0507 C6H6N- 1 92.0506 1.9
  93.0459 C5H5N2- 1 93.0458 0.69
  94.0297 C5H4NO- 1 94.0298 -0.94
  165.0459 C11H5N2- 3 165.0458 0.51
  167.0616 C11H7N2- 3 167.0615 0.9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0037 272861.1 80
  57.9758 438311.2 129
  61.9707 1990701.9 588
  63.9624 3378891.2 999
  65.0145 891741.3 263
  66.035 408030.7 120
  77.9655 3325314.5 983
  78.9735 408167.8 120
  91.03 770363.8 227
  92.0507 162130.3 47
  93.0459 916049.2 270
  94.0297 117788.2 34
  165.0459 498025.1 147
  167.0616 250231.8 73
//