ACCESSION: MSBNK-Eawag-EQ363501
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-03e9-0790000000-42b35ffdbc55af9055ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.16
57.0334 C3H5O+ 1 57.0335 -1.07
59.0491 C3H7O+ 1 59.0491 -0.19
69.0334 C4H5O+ 1 69.0335 -0.74
71.0127 C3H3O2+ 1 71.0128 -0.79
79.0542 C6H7+ 1 79.0542 -0.59
81.0334 C5H5O+ 1 81.0335 -1.25
84.0444 C4H6NO+ 1 84.0444 -0.24
85.0283 C4H5O2+ 1 85.0284 -1.24
95.0491 C6H7O+ 1 95.0491 -0.01
96.0443 C5H6NO+ 1 96.0444 -0.73
97.0285 C5H5O2+ 1 97.0284 0.46
97.0647 C6H9O+ 1 97.0648 -0.53
98.0601 C5H8NO+ 1 98.06 0.91
99.0077 C4H3O3+ 1 99.0077 0.1
99.0441 C5H7O2+ 1 99.0441 0.45
101.0597 C5H9O2+ 1 101.0597 0.44
103.0391 C4H7O3+ 1 103.039 1.06
107.0492 C7H7O+ 1 107.0491 0.18
109.0285 C6H5O2+ 1 109.0284 0.86
113.0597 C6H9O2+ 1 113.0597 0.3
121.0649 C8H9O+ 1 121.0648 0.82
124.0758 C7H10NO+ 1 124.0757 0.72
125.0598 C7H9O2+ 1 125.0597 0.67
126.0549 C6H8NO2+ 1 126.055 -0.36
127.0391 C6H7O3+ 1 127.039 0.63
137.0598 C8H9O2+ 1 137.0597 0.54
138.022 C3H8NO3S+ 1 138.0219 0.43
139.0754 C8H11O2+ 1 139.0754 0.53
140.0012 C2H6NO4S+ 1 140.0012 0.25
143.0704 C7H11O3+ 1 143.0703 0.69
144.0656 C6H10NO3+ 1 144.0655 0.35
145.0496 C6H9O4+ 1 145.0495 0.1
149.0598 C9H9O2+ 1 149.0597 0.7
157.0861 C8H13O3+ 1 157.0859 1.14
164.0011 C4H6NO4S+ 1 164.0012 -0.64
166.0864 C9H12NO2+ 1 166.0863 0.99
167.0704 C9H11O3+ 1 167.0703 0.71
176.0012 C5H6NO4S+ 1 176.0012 -0.14
178.017 C5H8NO4S+ 1 178.0169 0.76
184.0969 C9H14NO3+ 1 184.0968 0.71
185.081 C9H13O4+ 1 185.0808 0.73
188.0012 C6H6NO4S+ 1 188.0012 0.13
188.9853 C6H5O5S+ 1 188.9852 0.63
204.0327 C7H10NO4S+ 1 204.0325 1.1
206.012 C6H8NO5S+ 1 206.0118 0.97
206.9963 C6H7O6S+ 1 206.9958 2.49
222.0427 C7H12NO5S+ 1 222.0431 -1.8
224.0225 C6H10NO6S+ 1 224.0223 0.74
246.0433 C9H12NO5S+ 1 246.0431 0.81
264.0538 C9H14NO6S+ 1 264.0536 0.47
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
55.0179 44306.4 2
57.0334 170959.3 9
59.0491 961456.9 51
69.0334 72199 3
71.0127 26909.7 1
79.0542 38305.7 2
81.0334 55806.1 2
84.0444 28846 1
85.0283 107205.7 5
95.0491 161500.6 8
96.0443 47863.6 2
97.0285 113571.3 6
97.0647 31201.8 1
98.0601 30208.2 1
99.0077 28636.9 1
99.0441 324122.7 17
101.0597 112644.4 5
103.0391 85886.5 4
107.0492 201785.4 10
109.0285 120475.5 6
113.0597 193752.5 10
121.0649 41348.2 2
124.0758 536279.5 28
125.0598 287749.3 15
126.0549 174595.8 9
127.0391 2507399.5 133
137.0598 41260.9 2
138.022 102202.4 5
139.0754 48720.5 2
140.0012 203475.9 10
143.0704 97574 5
144.0656 94016.1 4
145.0496 83526.6 4
149.0598 202999.4 10
157.0861 47220.1 2
164.0011 49271.8 2
166.0864 39672.3 2
167.0704 2045994.9 108
176.0012 92034 4
178.017 165265.8 8
184.0969 9606489 509
185.081 2871286.8 152
188.0012 68418.4 3
188.9853 221821 11
204.0327 287224.5 15
206.012 1042909.9 55
206.9963 54300.3 2
222.0427 29939.6 1
224.0225 3186157 169
246.0433 92648.3 4
264.0538 18832058 999
282.0644 1001982.375 53
322.0958 368808.6875 19
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