ACCESSION: MSBNK-Eawag-EQ363554
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-004i-9000000000-82e80c931bb9b17fac6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9707 NOS- 1 61.9706 1.32
63.9625 O2S- 1 63.9624 0.96
69.0347 C4H5O- 1 69.0346 1.04
77.9656 NO2S- 1 77.9655 0.61
79.9574 O3S- 1 79.9574 0.71
79.9812 H2NO2S- 1 79.9812 0.46
80.9652 HO3S- 1 80.9652 0.51
83.0138 C4H3O2- 1 83.0139 -0.52
85.0296 C4H5O2- 1 85.0295 1.02
94.0299 C5H4NO- 1 94.0298 0.99
94.9684 HNO3S- 1 94.9683 0.92
95.9762 H2NO3S- 1 95.9761 0.96
96.9601 HO4S- 1 96.9601 0.17
97.0296 C5H5O2- 1 97.0295 0.69
112.0406 C5H6NO2- 1 112.0404 1.41
122.0249 C6H4NO2- 1 122.0248 1.05
124.0405 C6H6NO2- 1 124.0404 0.95
125.0246 C6H5O3- 1 125.0244 1.38
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
61.9707 116779.1 3
63.9625 594681 16
69.0347 40314.7 1
77.9656 36712116 999
79.9574 388071 10
79.9812 228494 6
80.9652 218303.2 5
83.0138 57631.2 1
85.0296 53226.6 1
94.0299 39879.4 1
94.9684 49786.7 1
95.9762 3332764.5 90
96.9601 89469.3 2
97.0296 99056.7 2
112.0406 62382.5 1
122.0249 40036.1 1
124.0405 59210.4 1
125.0246 44490.6 1
//
