ACCESSION: MSBNK-BAFG-CSL2311107292
RECORD_TITLE: 2-N-methyl-lamotrigine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0ab9-5930000000-06a8f927ad61002689d3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  43.0374 3.8 34
  57.0509 108.5 999
  72.0582 5.4 49
  82.0414 1.6 14
  100.0176 1.4 12
  108.9837 3.1 28
  114.0344 5.9 54
  122.9996 5.9 54
  123.9957 2.1 19
  130.0651 3.6 33
  131.0607 1.1 10
  132.9605 4 36
  135.9945 6.6 60
  137.003 1.7 15
  138.0111 2.4 22
  144.9608 10.4 95
  149.0017 2 18
  150.01 5.4 49
  158.9781 1.9 17
  159.9714 10 92
  164.0021 4.2 38
  164.0244 2 18
  165.0209 8.3 76
  166.0283 8.8 81
  170.9641 6 55
  171.9714 37.7 347
  172.9683 5 46
  173.9867 2.2 20
  183.973 1.9 17
  184.9795 38.8 357
  185.9742 11.9 109
  191.0253 3.5 32
  192.0326 2.2 20
  196.9683 1.5 13
  198.9821 2.3 21
  200.9984 28.8 265
  234.0548 6.2 57
  243.0193 2.8 25
  270.032 41.5 382
//
