MassBank Record: MSBNK-BAFG-CSL231109915
ACCESSION: MSBNK-BAFG-CSL231109915
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 NEGATIVE
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 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: splash10-01t9-9500000000-e54f837c24c2dc8dc9c9
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
42.0003 1.7 111
47.9693 3.7 243
61.9714 6.9 453
63.9636 10 657
65.0147 1.6 105
77.9655 15.2 999
78.9734 2.1 138
91.0316 2.4 157
93.0457 7.5 492
114.0354 2.4 157
138.0348 1.2 78
164.0396 1.3 85
165.0464 8.2 538
166.0535 1.5 98
178.0529 2.7 177
179.0616 9.7 637
180.07 2.1 138
//