ACCESSION: MSBNK-BAFG-CSL2311093039
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-01r6-1900000000-ffd0663faaf07e3cef85
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.0274 2.2 10
  65.0417 4.7 23
  67.0428 3 14
  74.0169 4.8 23
  75.0259 9.8 48
  76.0326 2.6 12
  77.041 30.4 148
  78.0359 2.8 13
  78.0467 3.1 15
  79.0434 5.3 25
  81.0456 3.9 19
  86.0165 2.7 13
  87.024 5.3 25
  88.032 24.5 120
  89.0399 49.7 243
  90.0473 28.2 138
  91.0535 2.2 10
  101.0384 17.7 86
  102.0456 10.1 49
  103.0531 5.6 27
  104.0486 3.1 15
  113.0379 50.9 249
  114.0455 105.2 515
  115.0463 37.1 181
  116.0481 8.1 39
  117.0564 42.5 208
  118.0536 3 14
  126.0448 10.6 51
  127.0531 56.7 277
  128.0543 97.2 476
  129.0435 2.3 11
  129.0678 3.7 18
  130.0644 2.7 13
  139.041 7.3 35
  140.0489 203.9 999
  141.0559 65.3 319
  142.0513 19.4 95
  152.0487 5.2 25
  153.056 13.2 64
  154.0639 48.7 238
  155.0595 19.8 97
  156.0685 4.3 21
  165.0442 2.6 12
  166.0516 15 73
  167.0594 35.6 174
  168.0672 125.1 612
  169.0732 4.1 20
  179.0587 11.7 57
  180.0665 15 73
  181.0747 127.2 623
  182.0819 20.1 98
  183.0904 15.5 75
//