MassBank Record: MSBNK-BAFG-CSL2311091782
ACCESSION: MSBNK-BAFG-CSL2311091782
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 60 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$NAME: Hydroxytorasemide
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C16H20N4O4S
CH$EXACT_MASS: 364.1205
CH$SMILES: CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(c2)CO
CH$IUPAC: InChI=1S/C16H20N4O4S/c1-11(2)18-16(22)20-25(23,24)15-9-17-7-6-14(15)19-13-5-3-4-12(8-13)10-21/h3-9,11,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)
CH$LINK: CAS
99300-68-2
CH$LINK: INCHIKEY
WCYVLAMJCQZUCR-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 5.824 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1132
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: splash10-000x-2920000000-5a90ad0e818f0bc67fa5
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
48.9769 2.5 84
77.9657 12.5 420
91.0304 5.2 174
92.038 15.3 514
93.0455 9.8 329
108.0325 18.6 625
108.0553 3.5 117
121.0533 5.3 178
135.0011 2.1 70
150.9975 3.3 111
155.9991 2.8 94
167.0606 5 168
168.0566 4.8 161
169.0763 6.9 232
179.0597 3.2 107
181.0639 11.8 396
182.0721 13.6 457
184.0885 9.8 329
192.0573 4.9 164
193.0644 4.7 158
194.0724 29.7 999
197.0716 14.5 487
199.0877 3.1 104
209.0584 2.4 80
210.0666 3 100
211.0757 9.5 319
212.028 2.8 94
212.0812 4.2 141
242.0392 2.4 80
278.0595 12.3 413
//