ACCESSION: MSBNK-BAFG-CSL2311093038
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01tl-3900000000-f13e5fb82865bba6ab31
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  51.0289 11.6 107
  64.0341 3.3 30
  65.0427 6.3 58
  67.0462 2 18
  74.018 12.1 112
  75.0259 22.8 211
  76.0332 6.6 61
  77.0418 46.9 434
  77.0704 1.3 12
  78.0363 3.4 31
  78.0478 4 37
  79.0441 1.9 17
  86.017 5.9 54
  87.0249 15.5 143
  88.0327 37.2 344
  89.0408 61.3 567
  90.0346 2.1 19
  90.0474 16.3 150
  91.0427 3.4 31
  91.0548 1.6 14
  98.016 1.5 13
  99.0234 2.4 22
  100.0288 1.2 11
  101.0394 22.9 212
  102.0467 15.2 140
  103.0405 1.2 11
  103.0544 3.3 30
  104.0501 1.8 16
  113.039 77 712
  114.0448 58.9 545
  115.0475 26.1 241
  116.0496 4.7 43
  117.0569 13.8 127
  118.0525 2.3 21
  125.0392 3.4 31
  126.046 15.6 144
  127.0548 40.6 375
  128.0536 49.9 462
  129.045 5.6 51
  130.0648 1.6 14
  138.0343 3.2 29
  139.0423 6.7 62
  140.05 107.9 999
  141.0574 16.8 155
  142.0516 7 64
  152.0485 6.7 62
  153.058 10.4 96
  154.065 19.3 178
  155.0606 8.3 76
  165.0437 2.1 19
  166.0527 11.5 106
  167.0606 5.9 54
  168.0686 19.2 177
  179.0605 13 120
  180.0682 7.9 73
  181.076 31.3 289
  182.0812 2.6 24
//