ACCESSION: MSBNK-BAFG-CSL2311095556
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-05fr-7900000000-6c6ae14f7074eedd651e
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  42.0308 0.5 20
  43.0376 16.7 692
  44.0579 0.5 20
  58.0458 1.6 66
  63.0467 0.4 16
  68.0285 1.5 62
  71.9827 0.4 16
  72.9871 6.9 286
  73.01 1.3 53
  74.0187 23.2 961
  75.0256 3.8 157
  77.0405 1.2 49
  82.9472 1.1 45
  84.9886 0.7 29
  86.0182 0.5 20
  87.0248 1.6 66
  88.021 1.3 53
  88.033 1.3 53
  89.0401 8.9 368
  90.0347 1.7 70
  90.0445 0.4 16
  96.984 3.8 157
  97.9822 0.5 20
  98.0155 0.9 37
  98.9994 0.7 29
  99.0109 3.5 145
  100.0186 13.1 543
  102.0347 1.4 58
  104.0495 1.1 45
  106.9446 4.4 182
  108.9844 24.1 999
  109.9911 1.3 53
  110.9994 2.3 95
  114.0342 3.7 153
  115.0402 1 41
  116.0477 1.2 49
  117.0451 0.8 33
  120.984 0.6 24
  121.993 1.6 66
  122.9991 6.1 252
  123.9942 2.7 111
  124.0173 2.9 120
  125.0023 2.2 91
  131.0615 1 41
  132.9611 5.5 227
  135.995 3.2 132
  137.0024 0.4 16
  138.0105 2.9 120
  144.9614 3.3 136
  147.9949 1.5 62
  149.0029 0.4 16
  150.0101 0.7 29
  151.0182 0.6 24
  152.015 1.6 66
  156.9608 4.7 194
  158.9811 0.8 33
  159.9933 0.7 29
  164.0018 1.6 66
  170.9655 1.9 78
  171.9723 0.7 29
  172.965 0.5 20
  194.9643 1.1 45
//