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
//