ACCESSION: MSBNK-Athens_Univ-AU152802
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 256.0148
MS$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$SPLASH: splash10-0a4i-0090000000-b1804c342d8ffe12b565
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  166.0279 C9H2N4+ 2 166.0274 2.99
  186.9811 C8ClN4+ 2 186.9806 2.51
  210.9816 C9H5Cl2N2+ 1 210.9824 -4.05
  212.9786 C9H5Cl[37]ClN2+ 1 212.98 -6.57
  220.0377 C9H7ClN5+ 1 220.0384 -3.36
  256.0153 C9H8Cl2N5+ 1 256.0151 0.69
  257.0172 C8[13]CH8Cl2N5+ 1 257.019 -6.99
  258.0119 C9H8Cl[37]ClN5+ 1 258.0127 -3.28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  166.0279 16492 6
  186.9811 12940 5
  210.9816 25568 10
  212.9786 15244 6
  220.0377 15128 6
  256.0153 2482764 999
  257.0172 295768 119
  258.0119 2118548 852
//