ACCESSION: MSBNK-BAFG-CSL2311093041
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-e69f1f4a593478d91c63
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  65.0426 4 17
  67.0456 3.4 15
  74.0177 2.6 11
  75.0261 5 22
  77.041 21.4 95
  78.0357 3 13
  79.0434 3.6 16
  81.0465 4.9 21
  87.0243 2.9 12
  88.0322 17.8 79
  89.0397 38.5 171
  90.0478 22.9 101
  91.0553 3.3 14
  98.0062 2.3 10
  101.0389 13.7 60
  102.0472 6.6 29
  103.0538 5.8 25
  104.0505 2.4 10
  113.0385 33.6 149
  114.0463 113.3 504
  115.0474 39.4 175
  116.0489 8.3 36
  117.0573 57.1 254
  118.052 3.9 17
  126.0451 5.5 24
  127.0542 52.6 234
  128.056 106.8 475
  129.065 10.1 44
  130.0643 4.1 18
  137.0159 2.5 11
  139.0408 7.2 32
  140.0497 208.4 927
  141.0571 83.2 370
  142.0524 27.2 121
  152.0498 3.9 17
  153.0564 10.9 48
  154.0647 53.7 238
  155.0596 22.9 101
  156.0699 8.2 36
  166.0522 16.3 72
  167.0601 50 222
  168.0681 224.5 999
  169.0751 7.7 34
  175.031 3.5 15
  179.0601 11.7 52
  180.0676 16 71
  181.0759 196.4 873
  182.0834 34.7 154
  183.0913 38.8 172
  201.0472 3.1 13
//
