ACCESSION: MSBNK-BAFG-CSL2311107287
RECORD_TITLE: 2-N-methyl-lamotrigine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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-4900000000-07a01ec34ee5bdd70131
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  44.0463 1 11
  57.0505 87.4 999
  72.0583 3.5 40
  74.0172 0.9 10
  75.0257 0.9 10
  82.0413 1.2 13
  100.0176 5.8 66
  102.046 1.3 14
  108.9827 7.8 89
  110.9983 1.9 21
  114.0331 11 125
  121.9912 1.1 12
  122.9988 15.4 176
  123.9936 2.9 33
  125.0059 1 11
  130.0641 2.3 26
  131.0613 1.4 16
  132.9611 5 57
  135.994 10.8 123
  137.0025 1.9 21
  138.0095 3.4 38
  144.9596 10.6 121
  149.0011 1.9 21
  150.0097 8.6 98
  151.0138 1.3 14
  156.9612 1.1 12
  158.9668 2.3 26
  159.9698 3.3 37
  163.0054 1.8 20
  164.0005 8.1 92
  164.0262 0.9 10
  165.021 6.3 72
  166.0287 3.7 42
  170.9627 5.7 65
  171.9714 22.3 254
  172.9653 3 34
  173.9876 1 11
  183.9717 1.8 20
  184.9788 21.7 248
  185.9745 9.1 104
  191.0233 1.3 14
  192.0266 0.9 10
  196.9638 0.9 10
  198.981 0.9 10
  200.9956 3.6 41
  234.0528 1.2 13
  270.032 1.7 19
//
