MassBank Record: MSBNK-BAFG-CSL2311095186
ACCESSION: MSBNK-BAFG-CSL2311095186
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-01ti-4900000000-44b35561d814f8fb4705
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
51.0302 9.4 245
52.0357 0.7 18
64.0344 1.4 36
65.0427 5.9 154
67.0467 0.7 18
68.9819 0.5 13
73.0104 1.1 28
74.0181 10.5 274
75.0259 18 470
76.0208 2.5 65
76.0336 4.2 109
77.0416 23.8 622
78.0365 3.5 91
79.0446 1.7 44
85.0095 0.8 20
86.0153 3.9 101
87.0243 7 183
88.0323 13.6 355
89.0401 38.2 999
90.0478 5.4 141
91.0418 0.6 15
91.056 0.9 23
98.0163 2.5 65
99.0092 0.8 20
99.0231 2.2 57
99.0341 0.4 10
100.017 0.6 15
100.0272 0.7 18
101.0382 12.1 316
102.0342 3 78
102.0451 5.4 141
103.029 0.5 13
103.0404 0.6 15
103.052 1.5 39
104.048 1.3 33
110.0062 0.4 10
113.0381 25.6 669
114.0411 19.9 520
115.0541 33.3 870
116.0478 3.8 99
117.0435 0.4 10
117.0576 3.7 96
118.0538 0.9 23
125.039 3.6 94
126.0302 0.6 15
126.0467 10.2 266
126.0702 0.5 13
127.0534 18.7 489
128.0492 15.9 415
129.0447 5.4 141
130.0396 0.6 15
130.0649 0.5 13
131.0631 0.6 15
138.0321 1 26
139.0409 2.6 67
140.0499 30.8 805
141.0553 6.8 177
142.058 3.3 86
151.0405 1.3 33
152.0487 6.7 175
153.0571 8.1 211
154.0402 0.5 13
154.0643 9.4 245
155.0594 4.7 122
165.0467 0.8 20
166.0535 3.2 83
167.0596 4 104
168.0698 6.5 169
169.0763 2.5 65
178.0537 0.7 18
179.0595 8.5 222
180.0672 4.1 107
181.0768 20.8 543
197.0693 0.5 13
//