ACCESSION: MSBNK-Athens_Univ-AU152804
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.116 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$FOCUSED_ION: BASE_PEAK 256.0151
MS$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: splash10-0c00-0930000000-4ef4cfcb28816ca7cb1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.9987 C6H4Cl+ 1 110.9996 -8.57
114.0336 C8H4N+ 1 114.0338 -2.09
115.028 C7H3N2+ 1 115.0291 -9.32
115.0393 C8H5N+ 1 115.0417 -20.68
116.0347 C7H4N2+ 1 116.0369 -18.9
116.0488 C8H6N+ 1 116.0495 -5.84
120.9593 C4H3Cl2+ 1 120.9606 -10.74
122.9988 C7H4Cl+ 1 122.9996 -6.18
123.9943 C6H3ClN+ 1 123.9949 -4.4
124.997 C7H4[37]Cl+ 1 124.9972 -1.88
125.9913 C6H3[37]ClN+ 1 125.9925 -9.48
126.994 C4H2ClN3+ 2 126.9932 6.48
127.0173 C7HN3+ 2 127.0165 6.18
128.0018 C4H3ClN3+ 2 128.001 5.86
129.0438 C8H5N2+ 1 129.0447 -7.3
130.0504 C8H6N2+ 1 130.0525 -16.28
131.0594 C8H7N2+ 1 131.0604 -7.78
132.0628 C7[13]CH7N2+ 1 132.0643 -11.44
132.9597 C5H3Cl2+ 1 132.9606 -7.2
133.9651 C4[13]CH3Cl2+ 1 133.9645 3.96
134.9567 C5H3Cl[37]Cl+ 1 134.9582 -11.4
135.9934 C7H3ClN+ 1 135.9949 -10.44
137.0012 C7H4ClN+ 1 137.0027 -10.84
138.0094 C7H5ClN+ 2 138.0105 -8.26
139.0164 C7H6ClN+ 2 139.0183 -14.12
140.0061 C7H5[37]ClN+ 1 140.0081 -14.41
141.0126 C7H6[37]ClN+ 1 141.0159 -23.9
141.0431 C9H5N2+ 1 141.0447 -11.61
142.0386 C8H4N3+ 1 142.04 -9.78
143.0473 C8H5N3+ 1 143.0478 -3.76
144.053 C8H6N3+ 1 144.0556 -18.41
144.9592 C6H3Cl2+ 1 144.9606 -9.77
145.0028 CH7Cl2N4+ 1 145.0042 -10.12
145.9671 C6H4Cl2+ 1 145.9685 -9.28
146.9566 C6H3Cl[37]Cl+ 1 146.9582 -11.36
146.9754 C6H5Cl2+ 2 146.9763 -6.09
147.9652 C6H4Cl[37]Cl+ 1 147.9661 -5.54
147.9934 C8H3ClN+ 1 147.9949 -9.56
148.9731 C6H5Cl[37]Cl+ 1 148.9739 -5.34
149.001 C8H4ClN+ 1 149.0027 -11.09
149.9909 C8H3[37]ClN+ 1 149.9925 -10.01
150.0093 C9N3+ 2 150.0087 4.51
151.0052 C7H4ClN2+ 1 151.0058 -3.44
151.0171 C8H6ClN+ 2 151.0183 -8.13
152.0125 C7H5ClN2+ 2 152.0136 -6.91
153.0146 C8H6[37]ClN+ 1 153.0159 -8.42
154.009 C7H5[37]ClN2+ 1 154.0112 -14.45
154.9999 C4H2ClN5+ 2 154.9993 3.79
156.9595 C7H3Cl2+ 1 156.9606 -7.31
157.9624 C6[13]CH3Cl2+ 1 157.9645 -13.68
158.0588 C8H6N4+ 1 158.0587 0.85
158.0687 C9H8N3+ 1 158.0713 -16.58
158.9565 C7H3Cl[37]Cl+ 1 158.9582 -11.13
158.9751 C7H5Cl2+ 2 158.9763 -7.28
159.9708 C6H4Cl2N+ 1 159.9715 -4.48
160.9722 C7H5Cl[37]Cl+ 1 160.9739 -10.16
161.9675 C6H4Cl[37]ClN+ 1 161.9691 -10.34
162.97 C4H3Cl2N3+ 1 162.9699 0.87
163.0048 C8H4ClN2+ 1 163.0058 -5.93
163.9999 C7H3ClN3+ 2 164.001 -6.81
164.9672 C4H3Cl[37]ClN3+ 1 164.9675 -1.73
165.0203 C8H6ClN2+ 2 165.0214 -6.81
166.028 C8H7ClN2+ 2 166.0292 -7.53
167.0172 C8H6[37]ClN2+ 1 167.019 -10.97
167.0305 C7[13]CH7ClN2+ 1 167.0331 -15.77
168.0248 C8H7[37]ClN2+ 1 168.0268 -12.34
169.0156 C5H4ClN5+ 1 169.015 3.76
169.0283 C6H6ClN4+ 1 169.0276 4.35
170.9622 C7H3Cl2N+ 1 170.9637 -8.99
171.9703 C7H4Cl2N+ 1 171.9715 -7.14
172.9653 C6H3Cl2N2+ 1 172.9668 -8.68
173.9676 C7H4Cl[37]ClN+ 1 173.9691 -8.81
173.9856 C7H6Cl2N+ 2 173.9872 -8.92
174.9626 C6H3Cl[37]ClN2+ 1 174.9644 -9.95
175.9656 C4H2Cl2N4+ 1 175.9651 2.56
175.983 C7H6Cl[37]ClN+ 1 175.9848 -10.07
176.0127 C9H5ClN2+ 1 176.0136 -4.95
177.0072 C8H4ClN3+ 1 177.0088 -9.03
178.0153 C8H5ClN3+ 2 178.0167 -7.77
179.0224 C8H6ClN3+ 2 179.0245 -11.54
180.0127 C8H5[37]ClN3+ 1 180.0142 -8.75
180.0295 C8H7ClN3+ 2 180.0323 -15.3
181.0196 C8H6[37]ClN3+ 1 181.0221 -13.75
182.0256 C8H7[37]ClN3+ 1 182.0299 -23.84
183.9703 C8H4Cl2N+ 1 183.9715 -6.46
184.9766 C9ClN3+ 2 184.9775 -5.13
185.0703 C9H7N5+ 1 185.0696 3.61
185.9674 C8H4Cl[37]ClN+ 1 185.9691 -9.26
185.9851 C9HClN3+ 2 185.9854 -1.58
186.076 C9H8N5+ 1 186.0774 -7.56
186.9811 C8ClN4+ 2 186.9806 2.48
187.9838 C7[13]CClN4+ 1 187.9845 -3.6
189.9811 C5H4Cl2N4+ 1 189.9808 1.61
190.9838 C5H5Cl2N4+ 1 190.9886 -24.9
191.0236 C9H6ClN3+ 1 191.0245 -4.33
191.9779 C5H4Cl[37]ClN4+ 1 191.9784 -2.51
192.0296 C9H7ClN3+ 1 192.0323 -14.24
193.0392 C9H8ClN3+ 1 193.0401 -4.7
194.0348 C8H7ClN4+ 1 194.0354 -2.73
194.9621 C9H3Cl2N+ 1 194.9637 -8.25
195.0383 C9H8[37]ClN3+ 1 195.0377 3.04
195.966 C8[13]CH3Cl2N+ 1 195.9676 -8.02
196.0324 C8H7[37]ClN4+ 1 196.033 -2.86
196.9642 C8H3Cl2N2+ 1 196.9668 -12.86
197.9698 C7[13]CH3Cl2N2+ 1 197.9707 -4.55
198.9635 C8H3Cl[37]ClN2+ 1 198.9644 -4.6
198.9791 C8H5Cl2N2+ 2 198.9824 -16.84
199.9902 C8H6Cl2N2+ 2 199.9903 -0.13
200.9781 C8H5Cl[37]ClN2+ 1 200.98 -9.49
201.9833 C6H4Cl2N4+ 1 201.9808 12.41
203.0108 C9H4ClN4+ 1 203.0119 -5.21
203.977 C6H4Cl[37]ClN4+ 1 203.9784 -6.59
204.0187 C9H5ClN4+ 1 204.0197 -5.04
206.0169 C9H5[37]ClN4+ 1 206.0173 -2.12
209.9737 C9H4Cl2N2+ 1 209.9746 -4.13
210.9817 C9H5Cl2N2+ 1 210.9824 -3.58
211.9778 C8H4Cl2N3+ 1 211.9777 0.78
212.9789 C9H5Cl[37]ClN2+ 1 212.98 -5.2
213.9746 C8H4Cl[37]ClN3+ 1 213.9753 -2.93
214.9771 C6H3Cl2N5+ 1 214.976 5.29
214.9986 C9H2ClN5+ 2 214.9993 -3.34
220.0373 C9H7ClN5+ 1 220.0384 -5.09
221.042 C9H8ClN5+ 1 221.0463 -19.19
222.0342 C9H7[37]ClN5+ 1 222.036 -8.15
223.0401 C9H8[37]ClN5+ 1 223.0439 -16.84
227.0002 C9H7Cl2N3+ 1 227.0012 -4.05
229.0033 C8H7Cl2N4+ 1 229.0042 -4.17
230.0052 C7[13]CH7Cl2N4+ 1 230.0081 -12.57
231.0001 C8H7Cl[37]ClN4+ 1 231.0018 -7.46
238.9892 C9H5Cl2N4+ 1 238.9886 2.45
240.985 C9H5Cl[37]ClN4+ 1 240.9862 -5.03
256.0146 C9H8Cl2N5+ 1 256.0151 -1.99
257.0172 C8[13]CH8Cl2N5+ 1 257.019 -7.13
258.0113 C9H8Cl[37]ClN5+ 1 258.0127 -5.33
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
110.9987 708 7
114.0336 1088 10
115.028 1480 14
115.0393 884 8
116.0347 608 6
116.0488 1020 10
120.9593 732 7
122.9988 21264 211
123.9943 13120 130
124.997 6360 63
125.9913 3140 31
126.994 1784 17
127.0173 976 9
128.0018 1756 17
129.0438 2076 20
130.0504 680 6
131.0594 16924 168
132.0628 1312 13
132.9597 8808 87
133.9651 584 5
134.9567 5680 56
135.9934 1960 19
137.0012 872 8
138.0094 13432 133
139.0164 2972 29
140.0061 3076 30
141.0126 1140 11
141.0431 1056 10
142.0386 588 5
143.0473 2040 20
144.053 860 8
144.9592 9952 98
145.0028 752 7
145.9671 1268 12
146.9566 6244 62
146.9754 2724 27
147.9652 636 6
147.9934 4784 47
148.9731 1536 15
149.001 2304 22
149.9909 804 7
150.0093 6356 63
151.0052 8200 81
151.0171 57612 572
152.0125 50456 501
153.0146 16704 165
154.009 14192 140
154.9999 1712 17
156.9595 71348 708
157.9624 5640 56
158.0588 932 9
158.0687 1272 12
158.9565 38756 384
158.9751 71888 713
159.9708 29820 296
160.9722 42388 420
161.9675 16920 168
162.97 5920 58
163.0048 1632 16
163.9999 13600 135
164.9672 3808 37
165.0203 39048 387
166.028 83896 833
167.0172 9948 98
167.0305 6304 62
168.0248 19012 188
169.0156 1156 11
169.0283 1160 11
170.9622 21012 208
171.9703 72304 717
172.9653 79312 787
173.9676 46904 465
173.9856 13572 134
174.9626 45328 450
175.9656 2204 21
175.983 9624 95
176.0127 4976 49
177.0072 3128 31
178.0153 16960 168
179.0224 8528 84
180.0127 3256 32
180.0295 3368 33
181.0196 2324 23
182.0256 776 7
183.9703 52476 521
184.9766 9936 98
185.0703 1008 10
185.9674 27256 270
185.9851 7456 74
186.076 2512 24
186.9811 71908 714
187.9838 9328 92
189.9811 5560 55
190.9838 644 6
191.0236 652 6
191.9779 1872 18
192.0296 948 9
193.0392 2916 28
194.0348 3936 39
194.9621 6608 65
195.0383 1328 13
195.966 604 5
196.0324 1312 13
196.9642 8196 81
197.9698 820 8
198.9635 3320 32
198.9791 1296 12
199.9902 1204 11
200.9781 992 9
201.9833 1712 17
203.0108 548 5
203.977 692 6
204.0187 1308 12
206.0169 532 5
209.9737 864 8
210.9817 98388 976
211.9778 33100 328
212.9789 61696 612
213.9746 17992 178
214.9771 1276 12
214.9986 536 5
220.0373 17128 170
221.042 3112 30
222.0342 3916 38
223.0401 852 8
227.0002 1232 12
229.0033 17672 175
230.0052 1160 11
231.0001 9464 93
238.9892 868 8
240.985 812 8
256.0146 100604 999
257.0172 10428 103
258.0113 56952 565
//
