ACCESSION: MSBNK-BAFG-CSL231109925
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 347.1183
MS$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$SPLASH: splash10-004i-9700000000-dd44f6e9f6f4075a954a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  42.0009 1.2 54
  47.9691 2.6 118
  48.9769 1.2 54
  61.9718 4.5 204
  63.9628 6.4 290
  65.0152 1.6 72
  77.9658 22 999
  78.9733 3.1 140
  91.03 4.3 195
  93.0457 11.8 535
  106.0659 1.7 77
  114.0344 1.1 49
  165.0466 8 363
  166.0544 4.8 217
  178.0526 1.4 63
  179.0617 13.2 599
  180.07 10 454
  181.0771 7.4 336
//