ACCESSION: MSBNK-Eawag-EQ363553
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-004i-9000000000-86c0b767d44ece91c0dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9707 NOS- 1 61.9706 1
63.9625 O2S- 1 63.9624 1.11
77.9656 NO2S- 1 77.9655 0.73
79.9574 O3S- 1 79.9574 0.58
79.9812 H2NO2S- 1 79.9812 0.46
80.9652 HO3S- 1 80.9652 0.51
83.0138 C4H3O2- 1 83.0139 -0.28
85.0296 C4H5O2- 1 85.0295 1.49
89.9656 CNO2S- 1 89.9655 0.64
94.0299 C5H4NO- 1 94.0298 0.24
95.9762 H2NO3S- 1 95.9761 1.07
96.9601 HO4S- 1 96.9601 0.38
97.0296 C5H5O2- 1 97.0295 1.31
98.0248 C4H4NO2- 1 98.0248 0.29
110.0249 C5H4NO2- 1 110.0248 1.35
112.0405 C5H6NO2- 1 112.0404 0.79
122.0249 C6H4NO2- 1 122.0248 1.21
124.0405 C6H6NO2- 1 124.0404 0.47
125.0245 C6H5O3- 1 125.0244 0.66
128.0354 C5H6NO3- 1 128.0353 0.65
140.0355 C6H6NO3- 1 140.0353 1.31
161.9869 C4H4NO4S- 1 161.9867 1.34
203.9975 C6H6NO5S- 1 203.9972 1.39
280.0505 C9H14NO7S- 1 280.0496 2.94
338.092 C12H20NO8S- 1 338.0915 1.5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
61.9707 64970.1 1
63.9625 271355 7
77.9656 36367956 999
79.9574 352080.7 9
79.9812 252343.9 6
80.9652 388827.5 10
83.0138 52760.7 1
85.0296 45470 1
89.9656 81025.4 2
94.0299 36663.5 1
95.9762 4784158 131
96.9601 108473.1 2
97.0296 56979.5 1
98.0248 99732.7 2
110.0249 120526.6 3
112.0405 135523.4 3
122.0249 128879.8 3
124.0405 165952.8 4
125.0245 58833 1
128.0354 47140.5 1
140.0355 72803.9 1
161.9869 113407.4 3
203.9975 40389.1 1
280.0505 61017 1
338.092 1632885.9 44
//
