ACCESSION: MSBNK-BAFG-CSL2311107294
RECORD_TITLE: 2-N-methyl-lamotrigine; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2-N-methyl-lamotrigine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C10H9Cl2N5
CH$EXACT_MASS: 269.0235
CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N
CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15)
CH$LINK: CAS NA
CH$LINK: INCHIKEY ODYWNHAUROHCSD-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.444 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 270.0308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-05fr-9000000000-2feb04621d7b3322f359
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.0285 0.4 29
  57.0497 11.2 834
  62.035 0.8 59
  72.9866 5.2 387
  73.0088 1.7 126
  74.0171 13.4 999
  74.0537 0.7 52
  75.0115 0.7 52
  75.0246 2.8 208
  76.0192 1 74
  76.0332 0.6 44
  77.0388 0.4 29
  83.977 0.6 44
  84.9857 0.5 37
  85.0096 1.3 96
  86.017 3 223
  87.0229 2.9 216
  88.0182 1.3 96
  88.0306 1.8 134
  89.024 0.5 37
  96.9842 1.7 126
  99.0105 7.4 551
  100.0182 3 223
  114.0319 0.4 29
  123.0011 1.2 89
//
