ACCESSION: MSBNK-BAFG-CSL2311093035
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-015c-0900000000-a60f239c568f6eeb3003
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  67.0452 4.9 11
  77.0416 15.6 35
  81.0473 7.7 17
  88.0322 10.6 24
  89.0408 24.4 56
  90.0482 20.2 46
  98.0058 4.9 11
  101.0392 9 20
  113.0387 22 50
  114.0467 103.1 237
  115.0499 35 80
  116.0496 11.2 25
  117.0574 65.3 150
  127.0543 41.9 96
  128.0567 98.4 226
  129.0688 14.7 33
  130.0648 5.7 13
  137.0159 7.2 16
  140.0499 174 400
  141.0574 106.8 245
  142.0521 70.4 161
  153.0561 7.8 17
  154.0652 52.1 119
  155.0608 19.9 45
  156.069 13.5 31
  166.0522 12.8 29
  167.0606 58.2 133
  168.0683 434.5 999
  169.0759 14 32
  175.0314 5.5 12
  179.0594 8.6 19
  180.0685 12.3 28
  181.0762 280.3 644
  182.0836 57.1 131
  183.0916 85.9 197
  197.0716 5.9 13
  201.0479 6.8 15
//