MassBank Record: MSBNK-Waters-WA001873
ACCESSION: MSBNK-Waters-WA001873
RECORD_TITLE: Topiramate; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0902000000-c01b1dca3403f0b096d5
PK$ANNOTATION: m/z type
362 [M+Na]+
378 [M+K]+
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
100 247 247
101 39 39
105 12 12
107 47 47
109 215 215
112 16 16
113 168 168
115 78 78
117 24 24
121 43 43
122 31 31
123 20 20
124 31 31
125 47 47
126 35 35
127 999 999
128 67 67
130 86 86
131 24 24
133 20 20
140 16 16
141 20 20
142 47 47
144 16 16
149 55 55
165 12 12
167 67 67
175 12 12
180 51 51
184 204 204
185 145 145
186 20 20
189 172 172
206 16 16
207 35 35
224 39 39
242 39 39
248 31 31
264 63 63
265 74 74
341 12 12
362 290 290
363 20 20
378 400 400
379 27 27
381 12 12
//
system version 2.2.8-SNAPSHOT