MassBank Record: MSBNK-BAFG-CSL2311091784
ACCESSION: MSBNK-BAFG-CSL2311091784
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0006-4910000000-8c46820db104b92bbfc8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
48.9772 2.1 138
57.9769 1.2 78
63.9641 0.9 59
65.0148 1 65
77.9661 15.2 999
78.973 1.2 78
90.0354 1.9 124
91.0304 6.4 420
92.038 9.5 624
93.0462 12.6 828
107.0494 1 65
108.0332 10.3 676
108.0565 4.2 276
109.04 0.9 59
118.0414 1.1 72
121.0531 2 131
135.0031 1.9 124
150.9996 1.5 98
167.0623 6.1 400
168.0582 5.4 354
169.0776 4.4 289
178.056 1.2 78
179.0612 6.3 414
180.0651 1.3 85
181.0649 8.9 584
182.0728 10.2 670
184.0898 4 262
192.0574 7.7 506
193.0667 2.8 184
194.0731 12.9 847
195.0572 1.4 92
196.0528 1.2 78
197.0728 11.2 736
199.0883 1.3 85
209.061 2 131
210.0692 2.5 164
211.0749 2.9 190
212.029 2.1 138
212.0812 1 65
242.0402 1.6 105
278.0607 0.9 59
//