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
//