ACCESSION: MSBNK-LCSB-LU039552
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 30; 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 3659
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3657
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 4862030.00293
MS$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$SPLASH: splash10-004i-9003000000-95b40fafa18a7dba34db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -1.18
77.9655 NO2S- 1 77.9655 0.16
79.9574 O3S- 1 79.9574 -0.11
79.9811 H2NO2S- 1 79.9812 -0.66
80.9652 HO3S- 1 80.9652 0.35
83.0139 C4H3O2- 1 83.0139 0.5
89.9655 CNO2S- 1 89.9655 0.02
94.0301 C5H4NO- 1 94.0298 3.25
95.9761 H2NO3S- 1 95.9761 0.31
96.9601 HO4S- 1 96.9601 -0.1
98.0247 C4H4NO2- 1 98.0248 -0.27
110.0248 C5H4NO2- 1 110.0248 0.29
112.0405 C5H6NO2- 1 112.0404 0.7
113.0248 C5H5O3- 1 113.0244 3.82
121.9553 CNO4S- 1 121.9554 -0.34
122.0247 C6H4NO2- 2 122.0248 -0.05
124.0404 C6H6NO2- 2 124.0404 0.14
125.0244 C6H5O3- 1 125.0244 0.21
140.0352 C6H6NO3- 2 140.0353 -0.49
161.9867 C4H4NO4S- 1 161.9867 0.07
203.9972 C6H6NO5S- 2 203.9972 0.09
280.0496 C9H14NO7S- 2 280.0496 -0.27
338.0916 C12H20NO8S- 1 338.0915 0.31
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
63.9624 11839.8 4
77.9655 2432030.5 999
79.9574 34829.9 14
79.9811 19764.6 8
80.9652 43246 17
83.0139 4280.9 1
89.9655 30653 12
94.0301 2511.4 1
95.9761 501805.9 206
96.9601 8540.3 3
98.0247 12547.9 5
110.0248 10404.5 4
112.0405 8993.3 3
113.0248 2750.9 1
121.9553 3026.8 1
122.0247 20544.2 8
124.0404 17208.3 7
125.0244 4408.4 1
140.0352 12679.2 5
161.9867 17021.7 6
203.9972 11896.2 4
280.0496 31634.9 12
338.0916 1199149.5 492
//
