ACCESSION: MSBNK-Eawag-EQ363507
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-fe76cd6b0bbc60956695
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.023 C4H3+ 1 51.0229 1.05
53.0023 C3HO+ 1 53.0022 1.49
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 1.07
56.0495 C3H6N+ 1 56.0495 0.79
57.0335 C3H5O+ 1 57.0335 1.03
59.0492 C3H7O+ 1 59.0491 0.83
61.0284 C2H5O2+ 1 61.0284 0.4
65.0387 C5H5+ 1 65.0386 1.44
67.0542 C5H7+ 1 67.0542 0.05
68.0494 C4H6N+ 1 68.0495 -0.82
69.0335 C4H5O+ 1 69.0335 0.42
70.0651 C4H8N+ 1 70.0651 -0.22
71.0128 C3H3O2+ 1 71.0128 0.06
71.0491 C4H7O+ 1 71.0491 -1
73.0284 C3H5O2+ 1 73.0284 -0.63
77.0385 C6H5+ 1 77.0386 -0.99
79.0542 C6H7+ 1 79.0542 -0.84
79.9801 H2NO2S+ 1 79.9801 0.43
81.0336 C5H5O+ 1 81.0335 0.97
82.0651 C5H8N+ 1 82.0651 -0.07
85.0284 C4H5O2+ 1 85.0284 -0.07
91.0543 C7H7+ 1 91.0542 1.35
95.0492 C6H7O+ 1 95.0491 0.83
96.0444 C5H6NO+ 1 96.0444 0.21
97.0285 C5H5O2+ 1 97.0284 1.18
105.0447 C6H5N2+ 1 105.0447 0.05
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0151 9353.3 6
51.023 64048.4 44
53.0023 78778.1 54
53.0386 494862.8 341
53.9975 7960.9 5
54.0338 34981.5 24
55.0179 308023.6 212
56.0495 102671.7 70
57.0335 171285.4 118
59.0492 1448979 999
61.0284 29454.5 20
65.0387 52896.7 36
67.0542 73462.1 50
68.0494 37768 26
69.0335 288642.3 199
70.0651 6116.9 4
71.0128 91158.9 62
71.0491 7611.3 5
73.0284 33523.8 23
77.0385 23829.3 16
79.0542 28641.4 19
79.9801 911787.1 628
81.0336 315604.2 217
82.0651 5880.9 4
85.0284 66937.9 46
91.0543 9728.6 6
95.0492 130453.4 89
96.0444 12013.7 8
97.0285 39585.6 27
105.0447 27067.7 18
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