MassBank Record: AU152805



 Lamotrigine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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