MassBank Record: MSBNK-Waters-WA001876
ACCESSION: MSBNK-Waters-WA001876
RECORD_TITLE: Topiramate; LC-ESI-Q; MS; POS; 15 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 15 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0009000000-63bd421db9e1fdc4888b
PK$ANNOTATION: m/z type
340 [M+H]+
362 [M+Na]+
378 [M+K]+
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
242 59 59
264 20 20
282 43 43
322 24 24
340 125 125
341 16 16
357 999 999
358 165 165
359 27 27
362 39 39
378 157 157
379 12 12
380 27 27
//
system version 2.2.8-SNAPSHOT