ACCESSION: MSBNK-Eawag-EQ363504
RECORD_TITLE: Topiramate; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-9100000000-597963fa8de93c3ad2c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.82
54.0339 C3H4N+ 1 54.0338 1.01
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 0.79
57.0335 C3H5O+ 1 57.0335 0.68
57.07 C4H9+ 1 57.0699 1.46
58.0288 C2H4NO+ 1 58.0287 0.69
58.0651 C3H8N+ 1 58.0651 0.25
59.0492 C3H7O+ 1 59.0491 0.66
60.0444 C2H6NO+ 1 60.0444 1
61.0284 C2H5O2+ 1 61.0284 0.4
65.0386 C5H5+ 1 65.0386 0.67
67.0543 C5H7+ 1 67.0542 0.5
68.0495 C4H6N+ 1 68.0495 0.36
69.0335 C4H5O+ 1 69.0335 0.27
70.0287 C3H4NO+ 1 70.0287 -0.86
70.0651 C4H8N+ 1 70.0651 0.2
71.0128 C3H3O2+ 1 71.0128 0.2
71.0491 C4H7O+ 1 71.0491 0.12
72.0444 C3H6NO+ 1 72.0444 0.27
73.0284 C3H5O2+ 1 73.0284 0.06
74.0601 C3H8NO+ 1 74.06 1.08
75.0441 C3H7O2+ 1 75.0441 0.19
77.0386 C6H5+ 1 77.0386 0.17
79.0542 C6H7+ 1 79.0542 0.17
79.9801 H2NO2S+ 1 79.9801 -0.07
80.0495 C5H6N+ 1 80.0495 0.18
81.0335 C5H5O+ 1 81.0335 0.6
82.0288 C4H4NO+ 1 82.0287 0.36
82.0652 C5H8N+ 1 82.0651 0.54
83.0128 C4H3O2+ 1 83.0128 0.17
83.0491 C5H7O+ 1 83.0491 0.11
84.0444 C4H6NO+ 1 84.0444 0.47
84.0808 C5H10N+ 1 84.0808 0.88
85.0284 C4H5O2+ 1 85.0284 0.4
86.0601 C4H8NO+ 1 86.06 0.58
87.0078 C3H3O3+ 1 87.0077 1.15
87.044 C4H7O2+ 1 87.0441 -0.18
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.57
94.0653 C6H8N+ 1 94.0651 1.32
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.62
96.057 C6H8O+ 1 96.057 0.25
96.0809 C6H10N+ 1 96.0808 1.19
97.0285 C5H5O2+ 1 97.0284 0.87
97.0649 C6H9O+ 1 97.0648 1.22
97.9907 H4NO3S+ 1 97.9906 1.02
98.0237 C4H4NO2+ 1 98.0237 0.77
98.0601 C5H8NO+ 1 98.06 0.61
99.0077 C4H3O3+ 1 99.0077 0.6
99.0441 C5H7O2+ 1 99.0441 0.55
100.0394 C4H6NO2+ 1 100.0393 0.65
101.0234 C4H5O3+ 1 101.0233 0.69
101.0597 C5H9O2+ 1 101.0597 -0.16
102.055 C4H8NO2+ 1 102.055 0.25
103.0391 C4H7O3+ 1 103.039 0.77
105.0448 C6H5N2+ 1 105.0447 1.1
106.0652 C7H8N+ 1 106.0651 0.42
107.0492 C7H7O+ 1 107.0491 0.27
108.0445 C6H6NO+ 1 108.0444 0.65
108.057 C7H8O+ 1 108.057 0.59
109.0285 C6H5O2+ 1 109.0284 0.86
109.0648 C7H9O+ 1 109.0648 0.35
110.06 C6H8NO+ 1 110.06 -0.28
111.0441 C6H7O2+ 1 111.0441 0.4
111.0679 C6H9NO+ 1 111.0679 0.58
112.0394 C5H6NO2+ 1 112.0393 1.03
112.0757 C6H10NO+ 1 112.0757 0.09
113.0597 C6H9O2+ 1 113.0597 -0.23
114.055 C5H8NO2+ 1 114.055 0.57
115.0391 C5H7O3+ 1 115.039 1.13
121.0649 C8H9O+ 1 121.0648 1.06
121.9908 C2H4NO3S+ 1 121.9906 1.64
123.0441 C7H7O2+ 1 123.0441 0.44
124.0519 C7H8O2+ 1 124.0519 0.07
124.0758 C7H10NO+ 1 124.0757 0.88
125.0236 C6H5O3+ 1 125.0233 2.24
125.0598 C7H9O2+ 1 125.0597 1.07
126.055 C6H8NO2+ 1 126.055 0.67
127.0391 C6H7O3+ 1 127.039 0.86
130.0501 C5H8NO3+ 1 130.0499 1.46
130.98 C4H3O3S+ 1 130.9797 2.05
136.0756 C8H10NO+ 1 136.0757 -0.88
137.0598 C8H9O2+ 1 137.0597 0.91
138.0913 C8H12NO+ 1 138.0913 -0.37
140.0011 C2H6NO4S+ 1 140.0012 -0.75
143.0701 C7H11O3+ 1 143.0703 -1.33
144.0656 C6H10NO3+ 1 144.0655 0.77
145.0493 C6H9O4+ 1 145.0495 -1.69
148.9904 C4H5O4S+ 1 148.9903 0.76
149.0598 C9H9O2+ 1 149.0597 0.3
164.0014 C4H6NO4S+ 1 164.0012 0.88
164.9852 C4H5O5S+ 1 164.9852 0
167.0704 C9H11O3+ 1 167.0703 0.71
176.0013 C5H6NO4S+ 1 176.0012 0.71
179.9958 C4H6NO5S+ 1 179.9961 -1.72
184.0969 C9H14NO3+ 1 184.0968 0.38
185.0808 C9H13O4+ 1 185.0808 -0.19
188.9853 C6H5O5S+ 1 188.9852 0.47
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
53.0022 49987.1 10
53.0386 279156.6 60
54.0339 30421.6 6
55.0179 800167.2 172
55.0543 95842 20
56.0495 224276.4 48
57.0335 826611.1 178
57.07 64069.3 13
58.0288 9935.1 2
58.0651 25040.1 5
59.0492 4634777.5 999
60.0444 77980.8 16
61.0284 244325.8 52
65.0386 10327.2 2
67.0543 110984.7 23
68.0495 138253.5 29
69.0335 948754.6 204
70.0287 63975.4 13
70.0651 109652.9 23
71.0128 308266.5 66
71.0491 199046.9 42
72.0444 82246.9 17
73.0284 352525.7 75
74.0601 11429.7 2
75.0441 9556.9 2
77.0386 14656.9 3
79.0542 279618.8 60
79.9801 327971.9 70
80.0495 200930.9 43
81.0335 1920572.1 413
82.0288 61534 13
82.0652 73505 15
83.0128 115352.4 24
83.0491 187571.6 40
84.0444 268201 57
84.0808 15709.1 3
85.0284 631586.9 136
86.0601 26732.4 5
87.0078 50218.6 10
87.044 62855 13
91.0543 37677 8
93.0699 43014.1 9
94.0653 92135.5 19
95.0492 779778.1 168
96.0444 174453.1 37
96.057 12527.7 2
96.0809 65855.4 14
97.0285 811916.8 175
97.0649 112097.5 24
97.9907 39887.5 8
98.0237 135423 29
98.0601 142571.5 30
99.0077 494291 106
99.0441 451209.5 97
100.0394 24473.7 5
101.0234 175353.1 37
101.0597 25997.6 5
102.055 9072.7 1
103.0391 28497.6 6
105.0448 23736 5
106.0652 13737.5 2
107.0492 57646.8 12
108.0445 67869.6 14
108.057 14680 3
109.0285 427666.7 92
109.0648 56068.9 12
110.06 7596.5 1
111.0441 6463.3 1
111.0679 43781.9 9
112.0394 62448 13
112.0757 173433.7 37
113.0597 91920.2 19
114.055 142821.5 30
115.0391 13407.8 2
121.0649 77412.6 16
121.9908 46684.7 10
123.0441 152583.7 32
124.0519 57272.7 12
124.0758 127557.5 27
125.0236 7543.1 1
125.0598 128980.3 27
126.055 193356.6 41
127.0391 507293.9 109
130.0501 8955.5 1
130.98 37603.1 8
136.0756 6903.4 1
137.0598 37226.2 8
138.0913 7772.5 1
140.0011 12796 2
143.0701 10444.8 2
144.0656 25809.1 5
145.0493 7939.9 1
148.9904 113713.4 24
149.0598 111959.9 24
164.0014 48246.9 10
164.9852 93785.6 20
167.0704 109400.3 23
176.0013 13469.1 2
179.9958 10035.3 2
184.0969 65033.3 14
185.0808 8238.8 1
188.9853 126462.6 27
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