ACCESSION: MSBNK-BAFG-CSL2311093048
RECORD_TITLE: Torasemide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01tl-4900000000-34064d5abd85e4433678
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.0295 13.2 173
  52.0376 1.1 14
  64.0351 2.3 30
  65.0423 4.6 60
  67.0451 1.3 17
  74.0181 15.7 206
  75.0256 24.7 325
  76.0216 2.2 28
  76.0323 3.8 50
  77.0415 42.5 560
  78.0353 2.3 30
  78.048 2.1 27
  79.0445 1.5 19
  85.0086 2.4 31
  86.0163 10.2 134
  87.0245 17.8 234
  88.0321 35.6 469
  89.0406 55.3 728
  90.0358 2.7 35
  90.0475 11.9 156
  91.0471 3.3 43
  98.0148 2.1 27
  99.0104 1.1 14
  99.0233 1.9 25
  100.0193 1.7 22
  100.0325 1.1 14
  101.0388 17.5 230
  102.0343 3.3 43
  102.0462 10.2 134
  103.0539 1.8 23
  104.0489 1.5 19
  112.0177 1.1 14
  112.0312 1.1 14
  113.0386 72 948
  114.0422 49.9 657
  115.0472 17.9 235
  116.0491 3.1 40
  117.0574 8.7 114
  118.0505 1.8 23
  125.038 3.8 50
  126.046 16.3 214
  127.054 31.4 413
  128.0525 34.6 456
  129.0446 4.1 54
  130.0411 0.8 10
  138.033 2.3 30
  139.0415 8.1 106
  140.0492 75.8 999
  141.0558 11 144
  142.0507 4.8 63
  152.0492 6.7 88
  153.0567 10.5 138
  154.0444 0.8 10
  154.0648 14.3 188
  155.0593 3.9 51
  165.0427 2 26
  166.051 9 118
  167.0587 6.5 85
  168.0678 7.3 96
  179.0594 10.4 137
  180.0666 5.1 67
  181.0756 16.9 222
//