MassBank Record: MSBNK-BAFG-CSL2311095184
ACCESSION: MSBNK-BAFG-CSL2311095184
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-017i-2900000000-81270be8e9ad703da9aa
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
51.0307 4.8 50
65.0418 7 74
67.0444 1 10
74.0185 4.4 46
75.0255 12.3 130
76.0186 1 10
76.0347 1.3 13
77.0415 26.6 282
78.0347 2.8 29
79.0453 2.2 23
86.0155 1.1 11
87.0227 3.1 32
88.0319 10.1 107
89.04 45.3 480
90.0469 8.6 91
91.0542 2.4 25
99.0224 1.6 16
100.0269 1.1 11
101.0386 15.2 161
102.0448 6.8 72
103.0306 1 10
103.0542 2.3 24
104.0461 1.9 20
113.0378 19.1 202
114.0451 28.6 303
115.0536 94.1 999
116.0487 10.2 108
117.0563 10.4 110
118.0531 1.5 15
125.0363 4 42
126.0453 9.5 100
127.0542 23.7 251
128.0488 27.5 291
129.0483 7.5 79
130.0629 2.2 23
131.0616 1.2 12
139.0428 3 31
140.0489 57.1 606
141.0565 17.7 187
142.057 8.6 91
143.0673 1.4 14
152.0479 7.6 80
153.0563 11.8 125
154.0647 18 191
155.0614 9.6 101
156.0681 1.7 18
166.0526 5.7 60
167.0601 10.2 108
168.0677 25.8 273
169.0756 15 159
179.0589 15.4 163
180.0671 7 74
181.0752 68.1 722
182.0839 10.4 110
187.0301 1.4 14
197.0718 2.9 30
//