ACCESSION: MSBNK-Eawag-EQ363556
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3635

CH$NAME: Topiramate
CH$NAME: Topamax
CH$NAME: (2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydrodi[1,3]dioxolo[4,5-a:5`,3`-d]pyran-3a-yl)methyl sulfamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁NO₈S
CH$EXACT_MASS: 339.09879
CH$SMILES: CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O)N)C
CH$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)
CH$LINK: CAS 97240-79-4
CH$LINK: PUBCHEM CID:5514
CH$LINK: INCHIKEY KJADKKWYZYXHBB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5313

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 338.0915
MS$FOCUSED_ION: PRECURSOR_M/Z 338.0915
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-9000000000-a5ed12a6a4a4290942d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.15
  61.9706 NOS- 1 61.9706 0.51
  63.9625 O2S- 1 63.9624 0.96
  69.0347 C4H5O- 1 69.0346 2.2
  77.9656 NO2S- 1 77.9655 0.61
  79.9574 O3S- 1 79.9574 0.71
  79.9812 H2NO2S- 1 79.9812 -0.16
  80.9653 HO3S- 1 80.9652 1.01
  94.9684 HNO3S- 1 94.9683 1.55
  95.9762 H2NO3S- 1 95.9761 0.76
  96.9601 HO4S- 1 96.9601 -0.44
  97.0297 C5H5O2- 1 97.0295 1.82
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0346 39735 1
  61.9706 245125.5 7
  63.9625 1910854.5 56
  69.0347 47043.1 1
  77.9656 33509104 999
  79.9574 937884.8 27
  79.9812 80496.8 2
  80.9653 85935.4 2
  94.9684 43460.7 1
  95.9762 1940096.9 57
  96.9601 57895.8 1
  97.0297 69264.4 2
//