ACCESSION: MSBNK-Eawag-EQ01152958
RECORD_TITLE: Hydroxytorasemide; 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 11529

CH$NAME: Hydroxytorasemide
CH$NAME: Torasemide metabolite M1
CH$NAME: 1-[4-[3-(hydroxymethyl)anilino]pyridin-3-yl]sulfonyl-3-propan-2-ylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₀N₄O₄S
CH$EXACT_MASS: 364.1205261
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)CO
CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)
CH$LINK: CHEBI 155897
CH$LINK: PUBCHEM CID:14475217
CH$LINK: INCHIKEY WCYVLAMJCQZUCR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29790247

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-391
AC$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 4.137 min

MS$FOCUSED_ION: BASE_PEAK 363.113
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1132
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$SPLASH: splash10-01tc-9100000000-e9033eb6b3523705eb3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0037 C3N- 1 50.0036 1.51
  57.9756 CNS- 1 57.9757 -0.93
  61.9706 NOS- 1 61.9706 0.04
  63.9624 O2S- 1 63.9624 -0.03
  65.0145 C3HN2- 1 65.0145 -1.06
  77.9655 NO2S- 1 77.9655 -0.27
  78.9737 HNO2S- 1 78.9733 3.94
  90.0349 C6H4N- 1 90.0349 0.21
  91.0303 C5H3N2- 1 91.0302 1.09
  93.0458 C5H5N2- 1 93.0458 -0.13
  107.049 C5H5N3- 1 107.0489 1.09
  108.0331 C5H4N2O- 1 108.0329 1.5
  108.0566 C5H6N3- 1 108.0567 -1.38
  167.0619 C11H7N2- 2 167.0615 2.63
  179.0621 C12H7N2- 2 179.0615 3.71
  192.0565 C12H6N3- 2 192.0567 -1.17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  50.0037 99506.7 38
  57.9756 290981.6 111
  61.9706 678605.8 260
  63.9624 906199 347
  65.0145 354078.5 135
  77.9655 2605855.2 999
  78.9737 276882.7 106
  90.0349 174294.9 66
  91.0303 699285.1 268
  93.0458 1915814.2 734
  107.049 148988.1 57
  108.0331 128732.1 49
  108.0566 248668 95
  167.0619 204926.7 78
  179.0621 125327.7 48
  192.0565 122532.7 46
//