ACCESSION: MSBNK-Eawag-EQ363505
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-81e276debd68a895785f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.52
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.37
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 0.89
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.79
57.0335 C3H5O+ 1 57.0335 0.68
57.0699 C4H9+ 1 57.0699 1.11
58.0652 C3H8N+ 1 58.0651 1.45
59.0492 C3H7O+ 1 59.0491 0.66
60.0444 C2H6NO+ 1 60.0444 0.16
61.0284 C2H5O2+ 1 61.0284 0.56
65.0387 C5H5+ 1 65.0386 1.13
67.0543 C5H7+ 1 67.0542 0.5
68.0495 C4H6N+ 1 68.0495 0.51
69.0335 C4H5O+ 1 69.0335 0.42
70.0287 C3H4NO+ 1 70.0287 -0.15
70.0651 C4H8N+ 1 70.0651 0.06
71.0128 C3H3O2+ 1 71.0128 0.34
71.0492 C4H7O+ 1 71.0491 0.26
72.0444 C3H6NO+ 1 72.0444 0
73.0284 C3H5O2+ 1 73.0284 0.06
77.0386 C6H5+ 1 77.0386 0.04
79.0542 C6H7+ 1 79.0542 0.17
79.9801 H2NO2S+ 1 79.9801 0.05
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.6
82.0288 C4H4NO+ 1 82.0287 0.61
82.0651 C5H8N+ 1 82.0651 -0.07
83.0128 C4H3O2+ 1 83.0128 0.41
83.0492 C5H7O+ 1 83.0491 0.59
84.0444 C4H6NO+ 1 84.0444 0.12
84.0808 C5H10N+ 1 84.0808 -0.19
85.0284 C4H5O2+ 1 85.0284 0.28
87.0078 C3H3O3+ 1 87.0077 1.26
87.0442 C4H7O2+ 1 87.0441 1.43
91.0543 C7H7+ 1 91.0542 1.14
93.0699 C7H9+ 1 93.0699 0.14
94.0653 C6H8N+ 1 94.0651 1.85
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.52
96.0571 C6H8O+ 1 96.057 1.08
96.0808 C6H10N+ 1 96.0808 0.56
97.0285 C5H5O2+ 1 97.0284 0.97
97.0648 C6H9O+ 1 97.0648 -0.12
98.0237 C4H4NO2+ 1 98.0237 0.36
98.0362 C5H6O2+ 1 98.0362 -0.31
98.0602 C5H8NO+ 1 98.06 1.22
99.0077 C4H3O3+ 1 99.0077 0.4
99.0441 C5H7O2+ 1 99.0441 0.55
100.0395 C4H6NO2+ 1 100.0393 2.05
101.0233 C4H5O3+ 1 101.0233 0.29
101.0599 C5H9O2+ 1 101.0597 1.92
103.0387 C4H7O3+ 1 103.039 -2.14
105.0447 C6H5N2+ 1 105.0447 -0.23
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 1 107.0491 0.55
108.0444 C6H6NO+ 1 108.0444 0.09
108.0569 C7H8O+ 1 108.057 -0.34
109.0285 C6H5O2+ 1 109.0284 0.59
109.0649 C7H9O+ 1 109.0648 1
110.0601 C6H8NO+ 1 110.06 1
111.0439 C6H7O2+ 1 111.0441 -1.58
111.068 C6H9NO+ 1 111.0679 0.85
112.0395 C5H6NO2+ 1 112.0393 1.3
112.0757 C6H10NO+ 1 112.0757 0.18
114.055 C5H8NO2+ 1 114.055 0.83
115.0391 C5H7O3+ 1 115.039 1.39
121.0648 C8H9O+ 1 121.0648 0.15
121.9907 C2H4NO3S+ 1 121.9906 0.32
123.0441 C7H7O2+ 1 123.0441 0.52
124.0517 C7H8O2+ 1 124.0519 -1.06
124.076 C7H10NO+ 1 124.0757 2.17
125.0233 C6H5O3+ 1 125.0233 -0.48
125.0598 C7H9O2+ 1 125.0597 0.59
126.055 C6H8NO2+ 1 126.055 0.12
127.039 C6H7O3+ 1 127.039 0.31
130.9798 C4H3O3S+ 1 130.9797 0.29
137.0595 C8H9O2+ 1 137.0597 -1.21
148.9905 C4H5O4S+ 1 148.9903 0.97
149.0597 C9H9O2+ 1 149.0597 -0.31
164.9854 C4H5O5S+ 1 164.9852 1.15
188.9853 C6H5O5S+ 1 188.9852 0.63
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
51.0229 11311.1 2
53.0022 67897.2 16
53.0386 529504.2 131
53.9975 13001.5 3
54.0338 57311.3 14
55.0179 800338.8 198
55.0543 68502 16
56.0495 281055.7 69
57.0335 655789.4 162
57.0699 46786.3 11
58.0652 27187.2 6
59.0492 4026706.8 999
60.0444 49299.3 12
61.0284 187229.9 46
65.0387 38815.1 9
67.0543 162240.8 40
68.0495 133430.6 33
69.0335 884298.4 219
70.0287 43261.9 10
70.0651 102226.8 25
71.0128 232363 57
71.0492 119137.3 29
72.0444 67513.4 16
73.0284 295059.4 73
77.0386 24639.8 6
79.0542 208745.8 51
79.9801 573677.2 142
80.0494 126281.4 31
81.0335 1704893 422
82.0288 58040.6 14
82.0651 38186.4 9
83.0128 74999.5 18
83.0492 59784.2 14
84.0444 122612.2 30
84.0808 7292.4 1
85.0284 407352.9 101
87.0078 50701.8 12
87.0442 38273.5 9
91.0543 56421.2 13
93.0699 11374.3 2
94.0653 67945.5 16
95.0492 631807 156
96.0444 112054.7 27
96.0571 12864 3
96.0808 31551.5 7
97.0285 406132.4 100
97.0648 49806 12
98.0237 47249.2 11
98.0362 7741.1 1
98.0602 59474.3 14
99.0077 108340.3 26
99.0441 184654.4 45
100.0395 7419.4 1
101.0233 72415 17
101.0599 6716.4 1
103.0387 7270.5 1
105.0447 60437.1 14
106.0652 6053.9 1
107.0492 31749.1 7
108.0444 27768.8 6
108.0569 15538.1 3
109.0285 165568.5 41
109.0649 29840.1 7
110.0601 9761.2 2
111.0439 6933.4 1
111.068 25816.6 6
112.0395 12322.5 3
112.0757 55874.5 13
114.055 47120.6 11
115.0391 10461.8 2
121.0648 42964.6 10
121.9907 12741.5 3
123.0441 78710.5 19
124.0517 10864.5 2
124.076 21579.8 5
125.0233 7487.5 1
125.0598 47905.5 11
126.055 27253.9 6
127.039 109746.6 27
130.9798 14178.5 3
137.0595 6623.7 1
148.9905 14073.4 3
149.0597 31885.6 7
164.9854 15157.4 3
188.9853 11875.9 2
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