ACCESSION: MSBNK-Eawag-EQ363552
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-002r-9008000000-5c3245315a9ecfec27d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -1.08
77.9656 NO2S- 1 77.9655 0.73
79.9574 O3S- 1 79.9574 0.21
79.9813 H2NO2S- 1 79.9812 0.96
80.9652 HO3S- 1 80.9652 0.27
83.0137 C4H3O2- 1 83.0139 -1.6
89.9656 CNO2S- 1 89.9655 0.97
95.9762 H2NO3S- 1 95.9761 0.96
96.9602 HO4S- 1 96.9601 0.59
98.0248 C4H4NO2- 1 98.0248 0.49
110.0249 C5H4NO2- 1 110.0248 1.25
112.0406 C5H6NO2- 1 112.0404 2.03
113.0246 C5H5O3- 1 113.0244 1.44
119.9763 C2H2NO3S- 1 119.9761 1.77
122.0248 C6H4NO2- 1 122.0248 0.72
124.0404 C6H6NO2- 1 124.0404 0.31
125.0245 C6H5O3- 1 125.0244 0.74
128.0353 C5H6NO3- 1 128.0353 -0.29
140.0354 C6H6NO3- 1 140.0353 0.45
161.9869 C4H4NO4S- 1 161.9867 1.53
176.0023 C5H6NO4S- 1 176.0023 0.21
203.9974 C6H6NO5S- 1 203.9972 0.75
222.0078 C6H8NO6S- 1 222.0078 0.08
280.0498 C9H14NO7S- 1 280.0496 0.66
338.092 C12H20NO8S- 1 338.0915 1.59
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
63.9624 64460.1 2
77.9656 19108344 780
79.9574 281716.7 11
79.9813 124775.3 5
80.9652 430828.2 17
83.0137 48751.3 1
89.9656 181052.3 7
95.9762 4647258.5 189
96.9602 72869.2 2
98.0248 93360.7 3
110.0249 77495.3 3
112.0406 81677 3
113.0246 25708.8 1
119.9763 70525.5 2
122.0248 175246.8 7
124.0404 188376.3 7
125.0245 32628.8 1
128.0353 51521.4 2
140.0354 140446 5
161.9869 219148.1 8
176.0023 56208.5 2
203.9974 199858.4 8
222.0078 54557.9 2
280.0498 461765.4 18
338.092 24455406 999
//
