ACCESSION: MSBNK-BAFG-CSL2311107286
RECORD_TITLE: 2-N-methyl-lamotrigine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0a4i-4900000000-9da41ec1b951abaa487f
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  43.0365 3.2 54
  44.0448 0.6 10
  57.0501 58.3 999
  72.0581 1.2 20
  72.9873 1.3 22
  74.0173 3 51
  75.0265 1.1 18
  77.0405 0.7 11
  87.025 0.8 13
  88.0262 1.4 23
  89.0402 0.6 10
  96.9841 1.1 18
  99.0105 1.5 25
  100.0188 11.6 198
  102.0346 0.9 15
  102.0462 1.4 23
  103.0549 1.2 20
  104.0493 0.7 11
  108.9848 10.4 178
  110.9996 1.3 22
  114.0342 11.8 202
  115.0422 1 17
  122.9992 21.1 361
  123.9945 4.7 80
  125.0016 0.9 15
  128.0525 0.7 11
  129.0452 0.7 11
  130.0648 1.3 22
  131.0592 0.6 10
  132.9602 3.7 63
  135.9945 9.8 167
  137.0011 1.4 23
  138.0103 3.3 56
  144.959 5.9 101
  147.9965 0.6 10
  149.0022 1.3 22
  150.0102 5 85
  151.0104 1.1 18
  156.9591 1.2 20
  158.9661 1.2 20
  159.9715 0.7 11
  163.0077 0.8 13
  163.9999 5 85
  165.0207 2.8 47
  166.0272 1 17
  170.9637 3.1 53
  171.971 7.2 123
  172.9658 0.9 15
  183.9717 0.9 15
  184.979 5.9 101
  185.9755 4 68
//
