ACCESSION: MSBNK-Athens_Univ-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
//