ACCESSION: MSBNK-BAFG-CSL2311095565
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: Lamotrigine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₉H₇Cl₂N₅
CH$EXACT_MASS: 255.0079
CH$SMILES: Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl
CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
CH$LINK: CAS 84057-84-1
CH$LINK: INCHIKEY PYZRQGJRPPTADH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6.024 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 256.0151
MS$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$SPLASH: splash10-00dl-9500000000-a4c21aee3da8b36f5302
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  42.0291 0.7 27
  43.0384 18.6 740
  44.0456 0.7 27
  58.0449 1.1 43
  61.9851 0.4 15
  68.028 1.1 43
  72.9872 6.3 250
  73.0095 3.3 131
  74.0181 25.1 999
  75.025 4 159
  75.0429 0.5 19
  77.0412 0.8 31
  82.9462 0.9 35
  83.9768 0.8 31
  84.9843 1.1 43
  87.024 1.6 63
  88.0196 1.1 43
  88.0316 1.5 59
  89.0392 6.3 250
  90.0355 1.8 71
  96.9843 4.2 167
  97.9806 0.5 19
  98.0166 1.3 51
  99.0105 4.7 187
  99.0258 0.6 23
  100.0188 10.1 401
  102.0328 0.8 31
  104.0514 0.6 23
  106.946 2.3 91
  108.9835 14.6 581
  109.9901 1 39
  110.9984 1.2 47
  114.0336 2.2 87
  116.0461 0.6 23
  121.9906 1 39
  122.9999 3.6 143
  123.9941 1.3 51
  124.0173 1.4 55
  125.0018 1.4 55
  132.9597 2.6 103
  135.9942 1.5 59
  138.0117 1.2 47
  144.9577 0.9 35
  148.9998 0.5 19
  156.9589 1.8 71
  163.9997 0.4 15
  170.9623 0.5 19
//