ACCESSION: MSBNK-Eawag-EQ363508
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 357.132
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1061
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$SPLASH: splash10-056r-9000000000-f264c0dc13594c6fff40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 0.37
54.0339 C3H4N+ 1 54.0338 0.82
55.0179 C3H3O+ 1 55.0178 1.25
56.0496 C3H6N+ 1 56.0495 1.33
57.0335 C3H5O+ 1 57.0335 0.86
59.0492 C3H7O+ 1 59.0491 0.83
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 0.2
67.9893 C3O2+ 1 67.9893 0.87
68.0494 C4H6N+ 1 68.0495 -0.82
69.0335 C4H5O+ 1 69.0335 0.27
71.0128 C3H3O2+ 1 71.0128 0.76
77.0385 C6H5+ 1 77.0386 -0.47
79.9801 H2NO2S+ 1 79.9801 0.3
81.0335 C5H5O+ 1 81.0335 0.6
85.0285 C4H5O2+ 1 85.0284 1.7
91.0543 C7H7+ 1 91.0542 1.03
95.0492 C6H7O+ 1 95.0491 0.62
97.9905 H4NO3S+ 1 97.9906 -1.33
105.0449 C6H5N2+ 1 105.0447 1.38
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0151 10949.9 12
51.023 84294.6 97
53.0022 86554.2 100
53.0386 251592.5 290
53.9975 28877.2 33
54.0339 12019.8 13
55.0179 125977 145
56.0496 51016.1 58
57.0335 57434.2 66
59.0492 576822.9 666
65.0386 26239.8 30
67.0542 13327.7 15
67.9893 11819.8 13
68.0494 24095.8 27
69.0335 99665.5 115
71.0128 41206 47
77.0385 11024.2 12
79.9801 864538.1 999
81.0335 64843.6 74
85.0285 23331.5 26
91.0543 7108.8 8
95.0492 37127.1 42
97.9905 5774.2 6
105.0449 11988.2 13
//
