ACCESSION: MSBNK-BAFG-CSL2311095567
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$SPLASH: splash10-0a4i-0950000000-cb1ec992a77f1922f25d
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  43.0377 16.7 162
  44.0447 2.7 26
  58.045 10.2 99
  68.0279 1.8 17
  108.9832 3.3 32
  115.0279 1.6 15
  122.9992 7.6 74
  123.9938 3 29
  131.0597 3.8 37
  132.9601 3.2 31
  135.9949 1.7 16
  138.0094 3 29
  139.0184 1.6 15
  144.9604 17.6 171
  146.9769 1.3 12
  147.9925 1.2 11
  150.0098 3.3 32
  151.0173 14.2 138
  152.0131 12.7 123
  156.96 20.2 197
  158.9754 29.1 283
  159.9708 7.7 75
  164.0009 2.1 20
  165.0202 14.3 139
  166.0285 26.8 261
  170.9641 4.2 40
  171.9709 25 243
  172.9663 6.7 65
  173.9867 7.9 77
  176.0118 1.9 18
  178.0169 6 58
  179.0239 4.3 41
  183.9712 19 185
  184.9739 4 39
  185.9858 6.1 59
  186.9814 28.8 280
  193.0375 2.5 24
  194.0342 1.5 14
  196.9654 2.8 27
  210.9814 54.4 530
  211.9764 13.1 127
  213.9913 2.5 24
  220.0374 10.6 103
  229.0025 7.4 72
  256.0145 102.4 999
//