ACCESSION: MSBNK-BAFG-CSL2311093043
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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-2900000000-5480ca5999351e779a12
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  51.0295 6.8 45
  52.0354 2 13
  64.0353 2.6 17
  65.0419 4 26
  67.0454 1.5 9
  74.0178 10 66
  75.0252 16.6 110
  76.0212 1.6 10
  76.0321 3.7 24
  77.0414 43.1 285
  77.0635 2 13
  78.0352 3 19
  78.0475 3 19
  79.0442 2.3 15
  85.0087 1.6 10
  86.0159 5.6 37
  87.0242 10.4 68
  88.0318 38.8 257
  89.0402 64.1 424
  90.0338 1.5 9
  90.0471 21.3 141
  91.0432 1.6 10
  91.0549 2 13
  98.015 1.9 12
  99.0233 2 13
  101.0388 23.7 157
  102.0329 3.4 22
  102.0457 15.1 100
  103.0534 4.3 28
  104.0494 2.6 17
  112.0307 1.7 11
  113.0383 79.4 526
  114.0449 82.5 546
  115.0482 32.1 212
  116.0485 5.2 34
  117.0563 23 152
  118.0519 2.9 19
  125.0375 3.6 23
  126.0457 13.9 92
  127.0537 50.4 334
  128.0536 71.7 475
  129.0455 8.1 53
  130.0651 2.2 14
  138.0328 2.5 16
  139.0409 7.2 47
  140.0489 150.7 999
  141.0566 27.8 184
  142.0513 9.9 65
  152.0488 7.7 51
  153.0562 13.8 91
  154.0643 32.7 216
  155.0601 10.9 72
  156.0697 1.9 12
  165.0437 2.7 17
  166.0514 13.6 90
  167.0596 17 112
  168.0677 35.1 232
  179.0593 14.9 98
  180.0669 9.7 64
  181.0748 55 364
  182.0823 3.8 25
//
