MassBank Record: MSBNK-BAFG-CSL2311095175
ACCESSION: MSBNK-BAFG-CSL2311095175
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 90 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 365.1278
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: splash10-014i-0900000000-ea245ffe638020681c19
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
65.0431 3 14
67.0459 3.1 15
75.0245 4.3 21
77.0411 20.5 100
78.0388 2.3 11
79.0452 3.8 18
81.0467 4.2 20
89.0398 24.2 118
90.0485 5.6 27
91.0556 2.2 10
98.0041 2.6 12
101.0378 11.7 57
102.0449 4 19
103.0538 3.9 19
104.0358 2.3 11
113.0369 5.9 28
114.0456 23.7 116
115.0532 203.4 999
116.0483 19 93
117.0566 17.6 86
124.0087 2.2 10
126.046 5.5 27
127.0536 34.3 168
128.0488 41.6 204
129.0444 3 14
129.056 5.2 25
130.063 4.9 24
137.0166 3.7 18
140.0486 50.8 249
141.0564 35.2 172
142.0627 25 122
143.0648 2.8 13
152.0478 6.5 31
153.0553 14.7 72
154.0642 30.4 149
155.06 18.1 88
156.067 7.6 37
166.0518 3.6 17
167.0596 18.3 89
168.0669 128.2 629
169.0748 95.6 469
175.0329 2.1 10
179.06 17.8 87
180.068 14.5 71
181.0751 111.3 546
182.0827 45.5 223
184.0616 4 19
185.0696 3.7 18
187.0309 9.9 48
197.0702 15.9 78
199.0865 16.1 79
//