MassBank Record: MSBNK-Waters-WA001875
ACCESSION: MSBNK-Waters-WA001875
RECORD_TITLE: Topiramate; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Topiramate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H21NO8S
CH$EXACT_MASS: 339.09879
CH$SMILES: NS(=O)(=O)OCC(O2)(O3)C([H])(OC(C)(C)3)C([H])(O1)C([H])(C2)OC(C)(C)1
CH$IUPAC: InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
CH$LINK: CAS
97240-79-4
CH$LINK: INCHIKEY
KJADKKWYZYXHBB-XBWDGYHZSA-N
CH$LINK: COMPTOX
DTXSID8023688
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.320 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03di-0295000000-3acfeaefb9a826717b7a
PK$ANNOTATION: m/z type
340 [M+H]+
362 [M+Na]+
378 [M+K]+
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
106 24 24
122 16 16
123 12 12
127 90 90
138 12 12
167 39 39
184 180 180
185 188 188
206 24 24
224 121 121
225 16 16
242 59 59
264 999 999
265 125 125
266 55 55
267 12 12
282 376 376
283 39 39
284 12 12
305 31 31
322 121 121
323 16 16
340 215 215
341 20 20
342 12 12
357 282 282
358 35 35
362 188 188
378 223 223
379 16 16
380 27 27
//
system version 2.2.8-SNAPSHOT