MassBank Record: AU152803

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Lamotrigine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU152803
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 5.124 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: splash10-0a4i-0290000000-12c23853a16064c2e9aa PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.9987 C7H4Cl+ 1 122.9996 -7.2 151.0169 C8H6ClN+ 2 151.0183 -9.51 152.0123 C8N4+ 2 152.0117 3.71 153.0141 C8H6[37]ClN+ 1 153.0159 -11.63 156.9594 C7H3Cl2+ 1 156.9606 -8.04 158.9563 C7H3Cl[37]Cl+ 1 158.9582 -12.14 158.975 C7H5Cl2+ 2 158.9763 -8.34 160.9719 C7H5Cl[37]Cl+ 1 160.9739 -12.61 165.0201 C8H6ClN2+ 2 165.0214 -7.75 166.0281 C8H7ClN2+ 2 166.0292 -6.66 167.0175 C8H6[37]ClN2+ 1 167.019 -8.8 168.0247 C8H7[37]ClN2+ 1 168.0268 -12.75 171.9703 C7H4Cl2N+ 1 171.9715 -7.14 172.9658 C6H3Cl2N2+ 1 172.9668 -5.86 173.9675 C7H4Cl[37]ClN+ 1 173.9691 -9.59 173.9859 C7H6Cl2N+ 2 173.9872 -7.33 174.9635 C6H3Cl[37]ClN2+ 1 174.9644 -4.94 175.9829 C7H6Cl[37]ClN+ 1 175.9848 -10.66 178.0148 C9N5+ 2 178.0148 -0.36 179.0231 C9HN5+ 2 179.0226 2.63 183.9702 C8H4Cl2N+ 1 183.9715 -7.38 185.9675 C8H4Cl[37]ClN+ 1 185.9691 -8.76 185.9859 C8H6Cl2N+ 2 185.9872 -6.91 186.9814 C7H5Cl2N2+ 2 186.9824 -5.76 187.9835 C8H6Cl[37]ClN+ 1 187.9848 -6.56 188.9786 C7H5Cl[37]ClN2+ 1 188.98 -7.4 193.0386 C9H8ClN3+ 1 193.0401 -7.81 196.9652 C8H3Cl2N2+ 1 196.9668 -7.89 210.9815 C9H5Cl2N2+ 1 210.9824 -4.25 211.9784 C8H4Cl2N3+ 1 211.9777 3.6 212.9787 C9H5Cl[37]ClN2+ 1 212.98 -6.22 213.9743 C8H4Cl[37]ClN3+ 1 213.9753 -4.8 213.9901 C9HClN5+ 2 213.9915 -6.34 215.9888 C6H4Cl2N5+ 1 215.9838 22.85 220.0377 C9H7ClN5+ 1 220.0384 -3.52 221.0429 C9H8ClN5+ 1 221.0463 -15.04 222.0343 C9H7[37]ClN5+ 1 222.036 -7.97 229.003 C8H7Cl2N4+ 1 229.0042 -5.21 231.0003 C8H7Cl[37]ClN4+ 1 231.0018 -6.59 256.0147 C9H8Cl2N5+ 1 256.0151 -1.84 257.017 C8[13]CH8Cl2N5+ 1 257.019 -7.92 258.0117 C9H8Cl[37]ClN5+ 1 258.0127 -4.01 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 122.9987 12276 8 151.0169 39592 26 152.0123 14480 9 153.0141 10744 7 156.9594 34428 22 158.9563 19816 13 158.975 63288 41 160.9719 38228 25 165.0201 50544 33 166.0281 95308 63 167.0175 12772 8 168.0247 19672 13 171.9703 75212 49 172.9658 18000 11 173.9675 42624 28 173.9859 25796 17 174.9635 9288 6 175.9829 14284 9 178.0148 12420 8 179.0231 12508 8 183.9702 42400 28 185.9675 27472 18 185.9859 30776 20 186.9814 86896 57 187.9835 25044 16 188.9786 47500 31 193.0386 11916 7 196.9652 9344 6 210.9815 147456 97 211.9784 32900 21 212.9787 86296 57 213.9743 17700 11 213.9901 13464 8 215.9888 7860 5 220.0377 49988 33 221.0429 11096 7 222.0343 10564 6 229.003 33932 22 231.0003 18016 11 256.0147 1507696 999 257.017 109524 72 258.0117 803124 532 //