ACCESSION: MSBNK-BAFG-CSL2311093046
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-01r6-1900000000-909012aba40e0c9d4552
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  51.0303 4.8 24
  65.0424 4.4 22
  67.0455 3.2 16
  74.0174 8.6 43
  75.0259 12.1 61
  76.0338 2.1 10
  77.0418 43.5 222
  78.036 3.3 16
  78.049 2.9 14
  79.0441 2.5 12
  81.0477 2.3 11
  86.0172 4.2 21
  87.0241 9.9 50
  88.0326 35.2 179
  89.0406 62.6 319
  90.048 25.4 129
  91.0432 2.1 10
  91.0555 2.4 12
  101.0391 24.4 124
  102.0339 2.1 10
  102.0468 13.4 68
  103.0539 6.2 31
  104.0493 2.8 14
  113.0389 76.1 388
  114.0459 105.1 536
  115.0488 39.4 201
  116.0493 8.9 45
  117.0573 36.6 186
  118.0527 2.8 14
  125.0387 3.2 16
  126.0462 14.6 74
  127.054 61.4 313
  128.0549 86.7 442
  129.0473 9.6 49
  130.064 3.3 16
  138.0333 2.5 12
  139.0411 9.1 46
  140.0499 195.6 999
  141.0566 45.2 230
  142.0521 17.5 89
  152.0481 7.5 38
  153.0566 15.1 77
  154.0649 42.6 217
  155.0597 17.9 91
  156.0685 2.7 13
  165.0438 3 15
  166.0524 18.2 92
  167.0596 26.6 135
  168.0679 83.4 425
  169.0758 3 15
  179.0598 16 81
  180.0681 14.7 75
  181.0759 96.6 493
  182.0836 11 56
  183.0902 5.6 28
//
