ACCESSION: MSBNK-Waters-WA001874
RECORD_TITLE: Topiramate; LC-ESI-Q; MS; POS; 45 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 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-01u0-0921000000-1016767ef3f206c08e09
PK$ANNOTATION: m/z type
  340 [M+H]+
  362 [M+Na]+
  378 [M+K]+
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  100 27 27
  101 74 74
  103 27 27
  104 16 16
  107 59 59
  109 67 67
  110 24 24
  113 114 114
  114 12 12
  122 20 20
  124 114 114
  125 67 67
  126 94 94
  127 999 999
  128 51 51
  138 20 20
  139 16 16
  144 24 24
  149 43 43
  167 200 200
  168 27 27
  176 16 16
  184 717 717
  185 368 368
  186 31 31
  189 114 114
  204 16 16
  206 63 63
  207 16 16
  224 149 149
  242 31 31
  247 12 12
  264 588 588
  265 74 74
  266 35 35
  282 74 74
  283 12 12
  305 24 24
  322 12 12
  340 16 16
  357 35 35
  362 196 196
  364 12 12
  378 192 192
  379 20 20
//