ACCESSION: MSBNK-BAFG-CSL2311095558
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00di-9200000000-b82ba811fd4fb9e22c1b
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  42.0292 0.8 26
  43.0381 18.1 592
  44.0445 0.9 29
  58.0463 1.3 42
  61.9833 0.6 19
  63.043 0.4 13
  68.0272 1 32
  72.9874 6.1 199
  73.0106 3.6 117
  74.0191 30.5 999
  74.056 0.5 16
  75.0128 0.6 19
  75.0258 5 163
  77.0419 0.9 29
  82.9477 0.8 26
  83.9784 0.9 29
  84.9863 1.1 36
  86.0173 0.9 29
  87.0242 2.4 78
  88.0208 1 32
  88.0306 0.9 29
  89.0404 4.4 144
  90.0364 1 32
  96.9862 2.1 68
  98.0162 0.9 29
  99.0117 6 196
  100.0194 8.9 291
  102.0334 0.7 22
  106.9451 1.4 45
  108.9846 5.9 193
  109.9919 0.5 16
  111.0007 0.8 26
  114.0351 1 32
  121.9923 0.9 29
  123.0049 3.1 101
  123.9959 0.6 19
  124.017 1.1 36
  125.0036 0.9 29
  132.9605 0.7 22
  135.9985 0.6 19
  156.9596 0.4 13
//