ACCESSION: MSBNK-BAFG-CSL2311107297
RECORD_TITLE: 2-N-methyl-lamotrigine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-9200000000-c1217f4bb8ab898515a4
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.0492 18.7 999
  60.9882 0.5 26
  61.0235 0.5 26
  61.9839 0.6 32
  68.026 0.6 32
  72.9857 7.8 416
  73.0109 3.1 165
  74.0171 12.2 651
  75.0127 0.6 32
  75.0243 3.4 181
  76.019 0.8 42
  76.034 0.4 21
  77.0421 0.9 48
  82.9458 0.5 26
  84.9852 0.5 26
  85.0079 0.6 32
  86.0162 1.6 85
  87.0242 4.2 224
  88.0187 2.7 144
  88.0309 2.9 154
  89.0273 0.4 21
  89.0385 0.6 32
  96.9834 2.8 149
  99.01 8 427
  100.0177 8.4 448
  102.0321 0.5 26
  106.9444 0.5 26
  108.9832 2.1 112
  111.0008 0.8 42
  114.032 2.6 138
  121.9908 1.1 58
  122.9996 6.5 347
  123.9921 0.8 42
  135.9951 0.4 21
//
