ACCESSION: MSBNK-BAFG-CSL2311095566
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-0960000000-864b18f7beb5930d294e
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  43.0382 12.7 105
  44.0445 1.6 13
  58.0444 6 49
  89.0384 1.3 10
  100.0187 1.7 14
  108.9839 8.9 74
  115.0293 1.8 14
  122.999 8.6 71
  123.9946 4.3 35
  124.01 1.2 9
  131.0592 3.8 31
  132.9598 4 33
  135.9944 2.7 22
  138.0095 3.8 31
  144.9602 19.7 164
  150.0098 2.2 18
  151.0178 15.5 129
  152.0132 10.3 85
  156.9602 20.1 167
  158.9761 22.1 184
  159.971 6.6 54
  163.9995 1.5 12
  165.0205 11.7 97
  166.029 19.2 159
  170.9634 4.9 40
  171.9708 17.9 149
  172.9654 4.4 36
  173.9867 6.3 52
  176.0131 1.5 12
  178.0153 2.9 24
  179.0243 2.3 19
  183.9705 16.1 134
  184.9775 2.7 22
  185.986 6.3 52
  186.9818 20.1 167
  193.0393 2.1 17
  194.9637 3.3 27
  196.9684 1.6 13
  210.9821 37.6 313
  211.9772 9 74
  213.9928 2.6 21
  220.0378 8.5 70
  229.0045 5.7 47
  256.0151 119.9 999
//