ACCESSION: MSBNK-BAFG-CSL2311093036
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Torasemide
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C16H20N4O3S
CH$EXACT_MASS: 348.1256
CH$SMILES: CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2
CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
CH$LINK: CAS 56211-40-6
CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.633 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00lr-0900000000-ba1af7eedc0cdf18924c
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  67.0447 11.6 14
  81.0464 10.5 13
  98.0058 10.5 13
  114.0452 14.8 18
  117.0564 16.3 20
  125.0163 59.6 75
  127.053 10.9 13
  128.0601 29.5 37
  129.0687 29.9 37
  137.0158 21.1 26
  140.0483 27.8 35
  141.0564 50.3 63
  142.0524 12.1 15
  154.0639 18.4 23
  155.0642 12.8 16
  156.0776 27.1 34
  167.0592 24.8 31
  168.0671 789.9 999
  169.075 19.4 24
  175.0312 8.4 10
  176.0381 8.8 11
  181.0747 165.6 209
  182.0824 245 309
  183.0903 488.3 617
  184.0615 9.5 12
  185.0699 10 12
  191.0619 19.9 25
  197.0694 11.2 14
  198.0768 40.1 50
  199.0849 37.5 47
  201.0462 31.8 40
  219.0565 11.5 14
  229.0423 13.6 17
  230.0491 36.6 46
  247.0512 12.2 15
  264.0784 15.3 19
//
