ACCESSION: MSBNK-Waters-WA001877
RECORD_TITLE: Topiramate; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-000i-0649000000-693104ffcd78d30c2214
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  109 12 12
  112 12 12
  115 12 12
  117 12 12
  119 12 12
  121 16 16
  123 20 20
  124 43 43
  126 106 106
  128 43 43
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  185 12 12
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  390 24 24
//