ACCESSION: MSBNK-LCSB-LU039551
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 395
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3594
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3593
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Topiramate
CH$NAME: [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₁NO₈S
CH$EXACT_MASS: 339.0988
CH$SMILES: CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
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$LINK: CHEBI 63631
CH$LINK: KEGG C07502
CH$LINK: PUBCHEM CID:5284627
CH$LINK: INCHIKEY KJADKKWYZYXHBB-XBWDGYHZSA-N
CH$LINK: CHEMSPIDER 4447672

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.210 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 211.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 338.0915
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5582533.935547
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 2.99.2

PK$SPLASH: splash10-000i-0009000000-0b9035521d8639d9e877
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.9655 NO2S- 1 77.9655 0.25
  79.9575 O3S- 1 79.9574 1.33
  80.9652 HO3S- 1 80.9652 -0.03
  89.9654 CNO2S- 1 89.9655 -1.09
  95.9761 H2NO3S- 1 95.9761 0.31
  122.0247 C6H4NO2- 2 122.0248 -0.55
  161.9868 C4H4NO4S- 1 161.9867 1.11
  203.9974 C6H6NO5S- 2 203.9972 0.77
  280.05 C9H14NO7S- 2 280.0496 1.26
  338.0917 C12H20NO8S- 1 338.0915 0.49
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.9655 234147.3 53
  79.9575 5911.9 1
  80.9652 10961.4 2
  89.9654 6586.4 1
  95.9761 93226 21
  122.0247 4528.8 1
  161.9868 6324.6 1
  203.9974 7589.3 1
  280.05 28952.5 6
  338.0917 4397958 999
//