MassBank Record: MSBNK-BAFG-CSL2311095181
ACCESSION: MSBNK-BAFG-CSL2311095181
RECORD_TITLE: Hydroxytorasemide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-02el-2900000000-54757cec25fe9c8eff24
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
51.0302 6.4 101
52.0352 1 15
65.0426 6.8 107
67.0458 1.1 17
73.0093 0.9 14
74.0179 5.4 85
75.0265 12 190
76.0205 0.8 12
76.0328 1.6 25
77.0418 26.3 417
78.0363 2.9 45
79.0437 1.8 28
85.0131 0.7 11
86.0167 2.3 36
87.0244 3.2 50
88.0321 10.9 172
89.0405 45.8 726
90.0479 4.9 77
91.0518 1.4 22
93.0431 0.9 14
98.0152 1.4 22
99.0222 2.4 38
100.0185 0.7 11
100.031 1.4 22
101.0393 13.9 220
102.0432 6.3 99
103.0341 0.9 14
103.0536 1.7 26
104.0496 1.8 28
113.0385 23.2 367
114.0455 25.9 410
115.0539 63 999
116.0493 7.8 123
117.0562 8.2 130
118.0517 1.7 26
125.0372 3.2 50
126.0461 10.6 168
127.0538 21.4 339
128.0496 23 364
129.0464 6.9 109
130.0403 1.3 20
130.0616 0.7 11
137.0191 0.6 9
138.0359 1.1 17
139.0418 3 47
140.0494 47.7 756
141.056 11.1 176
142.0557 6.5 103
151.0452 0.7 11
152.049 8.5 134
153.0556 9.8 155
154.0645 15.6 247
155.0595 7.3 115
161.0163 0.7 11
165.0479 1.3 20
166.0533 5 79
167.0614 5.8 91
168.068 15.3 242
169.0753 7.4 117
179.0607 12.4 196
180.0716 4.7 74
181.0759 44.9 711
182.0824 4 63
187.0299 0.9 14
197.0701 2 31
//