ACCESSION: MSBNK-BAFG-CSL2311095564
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00dl-9100000000-becffd86e5fd48246a5d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  43.0374 16.3 684
  58.0447 0.5 20
  61.9841 0.4 16
  62.0356 0.4 16
  68.0282 0.7 29
  71.9816 0.6 25
  72.9861 5.1 214
  73.0098 3.3 138
  74.018 23.8 999
  75.0127 0.6 25
  75.0248 4.7 197
  76.0205 0.7 29
  77.0434 0.6 25
  82.9471 0.9 37
  83.9791 1.1 46
  84.9864 0.7 29
  85.0099 0.8 33
  86.0175 1.2 50
  87.0245 2.5 104
  88.0205 1 41
  88.0319 0.7 29
  89.0393 2.1 88
  95.9764 0.5 20
  96.9848 1.3 54
  98.001 0.4 16
  98.0146 0.9 37
  99.0107 7 293
  100.0184 4.8 201
  106.9459 1.4 58
  108.9834 2.3 96
  111.0006 0.7 29
  123.0078 0.8 33
  124.0217 0.6 25
  132.9636 0.4 16
//