ACCESSION: MSBNK-Athens_Univ-AU152805
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1528
CH$NAME: Lamotrigine
CH$NAME: 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H7Cl2N5
CH$EXACT_MASS: 255.0078506
CH$SMILES: NC1=NC(N)=C(N=N1)C1=C(Cl)C(Cl)=CC=C1
CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
CH$LINK: CAS
84057-84-1
CH$LINK: CHEBI
6367
CH$LINK: KEGG
D00354
CH$LINK: PUBCHEM
CID:3878
CH$LINK: INCHIKEY
PYZRQGJRPPTADH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3741
CH$LINK: COMPTOX
DTXSID2023195
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.135 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 256.0149
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0151
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-05fr-0900000000-a761e59c422a42260abf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.9846 C6H2Cl+ 1 108.984 5.96
114.0325 C8H4N+ 1 114.0338 -11.25
115.0287 C7H3N2+ 2 115.0291 -3.47
115.04 C8H5N+ 1 115.0417 -14.5
116.0359 C7H4N2+ 1 116.0369 -8.5
116.0492 C8H6N+ 1 116.0495 -2.13
117.044 C7H5N2+ 1 117.0447 -6.45
120.9602 C4H3Cl2+ 1 120.9606 -3.57
121.9916 C7H3Cl+ 1 121.9918 -1.23
122.9987 C7H4Cl+ 1 122.9996 -7.03
123.994 C6H3ClN+ 1 123.9949 -7.21
124.9984 C7H4[37]Cl+ 1 124.9972 9.96
125.9908 C6H3[37]ClN+ 1 125.9925 -12.76
126.9959 C4H2ClN3+ 2 126.9932 21.43
127.0174 C7HN3+ 2 127.0165 6.79
128.0015 C4H3ClN3+ 2 128.001 4.04
128.9918 C4H2[37]ClN3+ 1 128.9908 8.01
129.0438 C8H5N2+ 1 129.0447 -7.44
129.9978 C4H3[37]ClN3+ 1 129.9986 -6.47
130.0523 C8H6N2+ 1 130.0525 -1.81
131.0593 C8H7N2+ 1 131.0604 -8.16
132.0625 C7[13]CH7N2+ 1 132.0643 -13.38
132.9596 C5H3Cl2+ 1 132.9606 -7.81
134.9564 C5H3Cl[37]Cl+ 1 134.9582 -13.71
135.9614 C3H2Cl2N2+ 1 135.959 17.72
135.9937 C7H3ClN+ 1 135.9949 -8.81
137.0011 C7H4ClN+ 1 137.0027 -11.73
137.9905 C7H3[37]ClN+ 1 137.9925 -14.09
138.0091 C7H5ClN+ 2 138.0105 -10.31
138.9991 C7H4[37]ClN+ 1 139.0003 -8.72
139.0159 C7H6ClN+ 2 139.0183 -17.56
140.0065 C7H5[37]ClN+ 1 140.0081 -11.11
140.0361 C9H4N2+ 1 140.0369 -5.7
141.014 C7H6[37]ClN+ 1 141.0159 -13.39
141.043 C9H5N2+ 1 141.0447 -12.06
142.0053 C3H8Cl2N2+ 2 142.0059 -4.43
142.0396 C8H4N3+ 1 142.04 -2.34
143.0464 C8H5N3+ 1 143.0478 -9.49
144.0541 C8H6N3+ 1 144.0556 -10.37
144.9593 C6H3Cl2+ 1 144.9606 -8.92
145.9648 C5[13]CH3Cl2+ 1 145.9645 1.72
146.9566 C6H3Cl[37]Cl+ 1 146.9582 -10.9
146.9745 C6H5Cl2+ 2 146.9763 -12.43
147.9622 C4H2Cl2N2+ 1 147.959 21.79
147.9935 C8H3ClN+ 1 147.9949 -9.08
148.971 C6H5Cl[37]Cl+ 1 148.9739 -19.12
149.0008 C8H4ClN+ 1 149.0027 -12.37
149.9917 C8H3[37]ClN+ 1 149.9925 -5.26
150.009 C9N3+ 2 150.0087 1.91
151.0049 C7H4ClN2+ 1 151.0058 -5.62
151.0169 C8H6ClN+ 2 151.0183 -9.24
152.0124 C7H5ClN2+ 2 152.0136 -7.89
153.0144 C8H6[37]ClN+ 1 153.0159 -10
154.0087 C7H5[37]ClN2+ 1 154.0112 -16.11
154.9996 C4H2ClN5+ 2 154.9993 1.64
155.014 C5H4ClN4+ 1 155.0119 13.83
156.9594 C7H3Cl2+ 1 156.9606 -7.71
157.963 C6[13]CH3Cl2+ 1 157.9645 -9.85
158.0561 C8H6N4+ 1 158.0587 -16.66
158.9564 C7H3Cl[37]Cl+ 1 158.9582 -11.52
158.9751 C7H5Cl2+ 2 158.9763 -7.14
159.9705 C6H4Cl2N+ 1 159.9715 -6.48
160.9723 C7H5Cl[37]Cl+ 1 160.9739 -10.06
161.9672 C6H4Cl[37]ClN+ 1 161.9691 -11.86
162.9699 C4H3Cl2N3+ 1 162.9699 0.41
163.0048 C8H4ClN2+ 1 163.0058 -5.76
163.9996 C7H3ClN3+ 2 164.001 -8.28
164.9673 C4H3Cl[37]ClN3+ 1 164.9675 -1.12
165.003 C6[13]CH3ClN3+ 1 165.0049 -11.46
165.0202 C8H6ClN2+ 2 165.0214 -7.18
165.9971 C7H3[37]ClN3+ 1 165.9986 -9.11
166.028 C8H7ClN2+ 2 166.0292 -7.24
167.0176 C8H6[37]ClN2+ 1 167.019 -8.59
167.0295 C7[13]CH7ClN2+ 1 167.0331 -21.83
168.0249 C8H7[37]ClN2+ 1 168.0268 -11.66
169.0162 C5H4ClN5+ 1 169.015 7.27
170.9624 C7H3Cl2N+ 1 170.9637 -7.55
171.9699 C7H4Cl2N+ 1 171.9715 -9.28
172.9651 C6H3Cl2N2+ 1 172.9668 -9.45
173.9672 C7H4Cl[37]ClN+ 1 173.9691 -10.96
173.9856 C7H6Cl2N+ 2 173.9872 -8.98
174.9627 C6H3Cl[37]ClN2+ 1 174.9644 -9.61
175.9665 C4H2Cl2N4+ 1 175.9651 8.06
175.9832 C7H6Cl[37]ClN+ 1 175.9848 -8.72
176.0114 C9H5ClN2+ 1 176.0136 -12.35
177.0077 C8H4ClN3+ 1 177.0088 -6.62
178.0147 C8H5ClN3+ 2 178.0167 -10.77
179.0229 C8H6ClN3+ 2 179.0245 -8.64
180.0138 C8H5[37]ClN3+ 1 180.0142 -2.75
180.0299 C9H2N5+ 2 180.0305 -2.92
181.0192 C8H6[37]ClN3+ 1 181.0221 -15.86
182.9634 C8H3Cl2N+ 1 182.9637 -1.6
183.9702 C8H4Cl2N+ 1 183.9715 -6.99
184.9773 C9ClN3+ 2 184.9775 -1.11
185.9676 C8H4Cl[37]ClN+ 1 185.9691 -8.01
186.0753 C9H8N5+ 1 186.0774 -11.46
186.9807 C7H5Cl2N2+ 2 186.9824 -9.11
187.9836 C6[13]CH5Cl2N2+ 1 187.9863 -14.68
187.9997 C9H3ClN3+ 2 188.001 -6.84
188.9782 C7H5Cl[37]ClN2+ 1 188.98 -9.5
189.9811 C5H4Cl2N4+ 1 189.9808 1.9
191.9792 C5H4Cl[37]ClN4+ 1 191.9784 4.65
194.0348 C8H7ClN4+ 1 194.0354 -3.18
194.9628 C9H3Cl2N+ 1 194.9637 -4.85
195.9667 C8[13]CH3Cl2N+ 1 195.9676 -4.66
196.031 C8H7[37]ClN4+ 1 196.033 -9.9
196.9605 C9H3Cl[37]ClN+ 1 196.9613 -4.05
198.9797 C9ClN4+ 2 198.9806 -4.72
199.9908 C8H6Cl2N2+ 2 199.9903 2.81
201.9841 C6H4Cl2N4+ 1 201.9808 16.57
209.9742 C9H4Cl2N2+ 1 209.9746 -1.98
210.9816 C9H5Cl2N2+ 1 210.9824 -3.93
211.9777 C8H4Cl2N3+ 1 211.9777 0.18
212.9784 C9H5Cl[37]ClN2+ 1 212.98 -7.66
213.974 C8H4Cl[37]ClN3+ 1 213.9753 -5.9
214.9801 C6H3Cl2N5+ 1 214.976 19.17
220.0379 C9H7ClN5+ 1 220.0384 -2.47
221.0392 C8[13]CH7ClN5+ 1 221.0424 -14.26
222.0352 C9H7[37]ClN5+ 1 222.036 -3.74
229.0039 C8H7Cl2N4+ 1 229.0042 -1.46
231.0016 C8H7Cl[37]ClN4+ 1 231.0018 -0.94
256.0148 C9H8Cl2N5+ 1 256.0151 -1.13
257.0166 C8[13]CH8Cl2N5+ 1 257.019 -9.62
258.0107 C9H8Cl[37]ClN5+ 1 258.0127 -7.9
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
108.9846 1356 14
114.0325 2240 23
115.0287 1876 20
115.04 1504 16
116.0359 1024 10
116.0492 2708 28
117.044 708 7
120.9602 904 9
121.9916 1084 11
122.9987 21676 232
123.994 24992 267
124.9984 8072 86
125.9908 5396 57
126.9959 2592 27
127.0174 996 10
128.0015 2788 29
128.9918 520 5
129.0438 2192 23
129.9978 536 5
130.0523 824 8
131.0593 21912 234
132.0625 1380 14
132.9596 24348 260
134.9564 13320 142
135.9614 520 5
135.9937 5636 60
137.0011 1892 20
137.9905 1568 16
138.0091 18928 202
138.9991 596 6
139.0159 3236 34
140.0065 4420 47
140.0361 1540 16
141.014 832 8
141.043 808 8
142.0053 568 6
142.0396 584 6
143.0464 2132 22
144.0541 996 10
144.9593 19340 207
145.9648 1560 16
146.9566 9804 104
146.9745 964 10
147.9622 880 9
147.9935 7288 78
148.971 956 10
149.0008 4560 48
149.9917 2400 25
150.009 4612 49
151.0049 6440 68
151.0169 36204 387
152.0124 48876 523
153.0144 11492 123
154.0087 12688 135
154.9996 1412 15
155.014 584 6
156.9594 59592 638
157.963 4460 47
158.0561 1400 14
158.9564 36892 395
158.9751 34132 365
159.9705 23448 251
160.9723 24016 257
161.9672 14920 159
162.9699 7352 78
163.0048 1988 21
163.9996 19560 209
164.9673 4396 47
165.003 1912 20
165.0202 18124 194
165.9971 4800 51
166.028 26220 280
167.0176 5156 55
167.0295 2024 21
168.0249 6428 68
169.0162 908 9
170.9624 29216 312
171.9699 24388 261
172.9651 93288 999
173.9672 19020 203
173.9856 3160 33
174.9627 50804 544
175.9665 2172 23
175.9832 2244 24
176.0114 2192 23
177.0077 2060 22
178.0147 6700 71
179.0229 2904 31
180.0138 1228 13
180.0299 920 9
181.0192 912 9
182.9634 528 5
183.9702 24200 259
184.9773 8420 90
185.9676 15096 161
186.0753 904 9
186.9807 18316 196
187.9836 1856 19
187.9997 596 6
188.9782 10556 113
189.9811 2480 26
191.9792 1116 11
194.0348 1848 19
194.9628 14076 150
195.9667 1656 17
196.031 668 7
196.9605 8644 92
198.9797 776 8
199.9908 524 5
201.9841 596 6
209.9742 616 6
210.9816 19812 212
211.9777 7296 78
212.9784 13764 147
213.974 5308 56
214.9801 596 6
220.0379 2952 31
221.0392 476 5
222.0352 1152 12
229.0039 1832 19
231.0016 1052 11
256.0148 3872 41
257.0166 500 5
258.0107 3016 32
//
