ACCESSION: MSBNK-Eawag-EQ363506
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-205841800ea82f146761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.44
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 1.48
54.0339 C3H4N+ 1 54.0338 1.01
55.0179 C3H3O+ 1 55.0178 1.07
55.0543 C4H7+ 1 55.0542 1.33
56.0495 C3H6N+ 1 56.0495 0.79
57.0335 C3H5O+ 1 57.0335 0.86
58.0289 C2H4NO+ 1 58.0287 2.24
58.0652 C3H8N+ 1 58.0651 2.14
59.0492 C3H7O+ 1 59.0491 0.83
60.0444 C2H6NO+ 1 60.0444 0.5
61.0285 C2H5O2+ 1 61.0284 0.89
65.0386 C5H5+ 1 65.0386 0.98
67.0543 C5H7+ 1 67.0542 0.5
67.9893 C3O2+ 1 67.9893 0.87
68.0495 C4H6N+ 1 68.0495 0.51
69.0335 C4H5O+ 1 69.0335 0.42
70.0287 C3H4NO+ 1 70.0287 0
70.0651 C4H8N+ 1 70.0651 -0.51
71.0128 C3H3O2+ 1 71.0128 0.62
71.0492 C4H7O+ 1 71.0491 0.26
72.0444 C3H6NO+ 1 72.0444 0.69
73.0284 C3H5O2+ 1 73.0284 0.33
77.0386 C6H5+ 1 77.0386 -0.35
79.0543 C6H7+ 1 79.0542 0.8
79.9801 H2NO2S+ 1 79.9801 0.3
80.0495 C5H6N+ 1 80.0495 -0.07
81.0336 C5H5O+ 1 81.0335 0.85
82.0289 C4H4NO+ 1 82.0287 2.07
82.0652 C5H8N+ 1 82.0651 0.91
83.0128 C4H3O2+ 1 83.0128 0.05
83.0491 C5H7O+ 1 83.0491 -0.14
84.0445 C4H6NO+ 1 84.0444 1.66
85.0285 C4H5O2+ 1 85.0284 0.52
87.0441 C4H7O2+ 1 87.0441 0.62
91.0543 C7H7+ 1 91.0542 0.37
93.07 C7H9+ 1 93.0699 1.65
94.0652 C6H8N+ 1 94.0651 0.68
95.0492 C6H7O+ 1 95.0491 0.83
96.0444 C5H6NO+ 1 96.0444 0.21
96.057 C6H8O+ 1 96.057 0.25
96.0809 C6H10N+ 1 96.0808 1.5
97.0285 C5H5O2+ 1 97.0284 1.07
98.0238 C4H4NO2+ 1 98.0237 1.99
98.0363 C5H6O2+ 1 98.0362 1.01
98.0601 C5H8NO+ 1 98.06 0.61
99.0077 C4H3O3+ 1 99.0077 0.4
99.0441 C5H7O2+ 1 99.0441 0.55
101.0233 C4H5O3+ 1 101.0233 -0.1
105.0447 C6H5N2+ 1 105.0447 -0.14
108.0445 C6H6NO+ 1 108.0444 1.39
108.0573 C7H8O+ 1 108.057 2.9
109.0284 C6H5O2+ 1 109.0284 -0.33
109.0648 C7H9O+ 1 109.0648 0.35
112.0757 C6H10NO+ 1 112.0757 0.53
114.0552 C5H8NO2+ 1 114.055 2.15
123.0442 C7H7O2+ 1 123.0441 0.85
124.0521 C7H8O2+ 1 124.0519 1.6
124.0758 C7H10NO+ 1 124.0757 1.04
125.0597 C7H9O2+ 1 125.0597 -0.37
127.0391 C6H7O3+ 1 127.039 1.33
149.0601 C9H9O2+ 1 149.0597 2.78
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
51.023 39872 12
53.0022 72812.5 22
53.0386 651534.8 199
53.9975 13765.7 4
54.0339 56580.8 17
55.0179 638767.1 195
55.0543 51637.3 15
56.0495 230202.2 70
57.0335 509500.5 156
58.0289 6123.9 1
58.0652 12983.8 3
59.0492 3259632 999
60.0444 36819.8 11
61.0285 124826.4 38
65.0386 61027.6 18
67.0543 142835.2 43
67.9893 25268.6 7
68.0495 91568.3 28
69.0335 771213.2 236
70.0287 30633.6 9
70.0651 49609.1 15
71.0128 186567.4 57
71.0492 71827.8 22
72.0444 28864 8
73.0284 179467.4 55
77.0386 30798.1 9
79.0543 108965.6 33
79.9801 803244.6 246
80.0495 97314.8 29
81.0336 1184826.9 363
82.0289 13057.6 4
82.0652 46744.7 14
83.0128 40831.9 12
83.0491 32344 9
84.0445 53283.5 16
85.0285 291180.5 89
87.0441 36289.9 11
91.0543 41472.8 12
93.07 23699.9 7
94.0652 39595.4 12
95.0492 513144.4 157
96.0444 65425 20
96.057 23679 7
96.0809 8247.7 2
97.0285 200678.3 61
98.0238 10869.8 3
98.0363 9010.5 2
98.0601 23743.8 7
99.0077 31711.4 9
99.0441 68770 21
101.0233 10075 3
105.0447 53634.7 16
108.0445 9990.4 3
108.0573 8416.9 2
109.0284 56745.1 17
109.0648 9629.3 2
112.0757 9143 2
114.0552 11891.8 3
123.0442 22919.4 7
124.0521 10347 3
124.0758 6616.4 2
125.0597 9227 2
127.0391 24689.6 7
149.0601 7781.2 2
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