ACCESSION: MSBNK-BAFG-CSL2311107288
RECORD_TITLE: 2-N-methyl-lamotrigine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-9400000000-585c3f03c448537f9974
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  43.0366 4.6 198
  57.0502 23.1 999
  68.0274 0.5 21
  72.9868 6.1 263
  73.0095 1.7 73
  74.018 11.6 501
  75.0117 0.6 25
  75.026 2.9 125
  76.0204 0.6 25
  77.0423 1.1 47
  83.9778 0.4 17
  84.9863 0.6 25
  86.0155 0.9 38
  87.0245 2.8 121
  88.0195 2.3 99
  88.0331 2 86
  89.0401 0.9 38
  96.9852 3.1 134
  99.01 7 302
  100.0185 12 518
  102.0336 0.8 34
  106.944 0.4 17
  108.9836 3.7 160
  110.9986 1 43
  114.0347 3.9 168
  115.0403 0.6 25
  121.993 1.4 60
  122.9993 9.7 419
  123.9963 1 43
  135.9946 1.1 47
  137.0004 0.4 17
  149.0019 0.8 34
  156.963 0.8 34
//
