MassBank Record: AU152801

Home Search Record Index Data Privacy Imprint


Lamotrigine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU152801
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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 5.142 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$FOCUSED_ION: BASE_PEAK 256.0147 MS$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-0090000000-045d503a22a8fff17f1e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 256.0153 C9H8Cl2N5+ 1 256.0151 0.75 257.0172 C8[13]CH8Cl2N5+ 1 257.019 -7.31 258.0118 C9H8Cl[37]ClN5+ 1 258.0127 -3.48 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 256.0153 2444128 999 257.0172 282424 115 258.0118 1860468 760 //