MassBank Record: MSBNK-BAFG-CSL2311095182
ACCESSION: MSBNK-BAFG-CSL2311095182
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-0900000000-1ba2c832a52f875dc9d2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
51.0292 2.5 17
65.0435 3.9 26
67.0434 1.5 10
74.0192 1.7 11
75.0257 6.3 43
76.0317 1.7 11
77.0418 23.1 158
78.0373 1.7 11
79.0431 2.1 14
81.0464 2.7 18
88.031 4.9 33
89.0401 31.3 214
90.0466 5.3 36
98.0082 1.6 10
101.0384 14 95
102.0326 1.8 12
102.0454 3.5 23
103.0535 4.2 28
104.0443 2.9 19
113.0391 10.1 69
114.0456 28.8 197
115.0539 145.7 999
116.0486 16.9 115
117.0568 15.2 104
118.0561 1.9 13
125.0375 2.7 18
126.0452 8.9 61
127.0541 28.3 194
128.0496 35.3 242
129.0484 9.5 65
130.0653 4.1 28
137.0158 1.8 12
139.0429 2.4 16
140.0492 58.9 403
141.0567 29.9 205
142.0601 19 130
143.0612 1.7 11
152.0491 8 54
153.0565 13.8 94
154.0643 23 157
155.0605 15.6 106
156.0678 4.5 30
166.0542 4.3 29
167.0594 16.2 111
168.068 68.3 468
169.0752 48.8 334
179.0604 17.4 119
180.0674 9.3 63
181.0762 92.2 632
182.0836 32.3 221
183.0548 1.6 10
184.0644 1.8 12
187.0324 6.7 45
197.0704 8.6 58
199.0862 4.5 30
//