MassBank Record: MSBNK-BAFG-CSL2311095178
ACCESSION: MSBNK-BAFG-CSL2311095178
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-02dr-3900000000-6834d5072cf8bf8bbf42
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
51.0295 8.7 182
52.0362 0.6 12
64.0335 0.9 18
65.043 5.7 119
67.0441 0.9 18
68.9862 0.5 10
73.0106 0.6 12
74.0177 8.4 175
75.026 17.3 362
76.0194 2 41
76.0321 2 41
77.0407 27 565
78.0341 1.4 29
78.0421 1.6 33
79.0444 1.4 29
85.0095 1.3 27
86.0162 2.3 48
87.0238 6.6 138
88.031 12.5 261
89.0401 47.3 990
90.034 1.6 33
90.0469 6.1 127
91.0406 0.5 10
91.0508 1.2 25
93.0451 0.6 12
98.0153 1.6 33
99.022 3.5 73
100.0181 1.2 25
100.0295 1 20
101.0377 13.5 282
102.0335 2.2 46
102.0441 4.6 96
103.0384 1.7 35
103.0531 1.8 37
104.0495 1.2 25
110.0044 0.5 10
113.038 25.9 542
114.0441 23.8 498
115.0535 47.7 999
116.049 5.2 108
117.0428 0.7 14
117.0556 5.3 111
118.0503 1.2 25
125.0371 2.8 58
125.0533 0.5 10
126.0457 11.9 249
127.0531 21.1 441
128.0483 22.3 467
129.0423 4.6 96
130.0342 0.5 10
130.0614 0.7 14
131.0602 0.5 10
138.0322 1.4 29
139.0407 2.5 52
140.0491 38.8 812
141.0561 10.2 213
142.0498 5.1 106
151.0389 0.9 18
151.0505 0.5 10
152.0489 6.1 127
153.0565 9.7 203
154.0385 0.6 12
154.064 12.3 257
155.0601 6.2 129
165.0467 0.9 18
166.0517 6.9 144
167.0601 5.1 106
168.0671 11.1 232
169.0755 4.1 85
178.0537 0.7 14
179.0588 11.7 245
180.0665 4.8 100
181.075 33.6 703
182.0864 1.1 23
197.073 0.9 18
//