ACCESSION: MSBNK-BAFG-CSL2311093047
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0159-0900000000-8b438a19f99dc74d6a26
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  67.0453 8.4 13
  77.0405 7.7 12
  81.0462 9.3 14
  89.0396 14.2 22
  90.0468 13.7 21
  98.0058 6.7 10
  113.0374 10.4 16
  114.046 73.8 117
  115.0411 22.2 35
  115.0524 28.2 44
  116.0498 9.5 15
  117.057 58.9 93
  125.0162 8.1 12
  127.0535 29 46
  128.0573 82.1 130
  129.0691 20.3 32
  137.0154 8.1 12
  140.0491 123.8 196
  141.0568 122 194
  142.0515 28 44
  154.0644 41.8 66
  155.0621 19 30
  156.0688 19.6 31
  166.0515 10 15
  167.0595 52.7 83
  168.0679 628.2 999
  169.0751 18.8 29
  175.0316 8.6 13
  180.0679 8.2 13
  181.0755 305.2 485
  182.0829 98.8 157
  183.091 159.4 253
  184.0622 6.8 10
  197.0693 8.1 12
  201.0466 13.6 21
//
