ACCESSION: MSBNK-BAFG-CSL2311095570
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0abc-3900000000-ac5f97ca4e677c6d23f4
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  43.0375 20.1 635
  44.0458 1.6 50
  58.0445 3.2 101
  68.0278 0.8 25
  72.9868 4.6 145
  73.0085 0.8 25
  74.0181 10 316
  75.0258 1.5 47
  75.0423 0.4 12
  77.0415 0.7 22
  82.9459 0.6 18
  84.9856 0.6 18
  87.023 0.9 28
  88.0211 0.8 25
  88.0323 0.9 28
  89.0403 7.5 237
  90.0362 1.8 56
  96.9843 3 94
  97.9819 0.4 12
  98.0161 0.6 18
  98.9994 1 31
  99.0108 1.2 37
  100.0186 8.8 278
  102.0336 1 31
  104.0505 1.1 34
  106.9455 2.3 72
  108.9845 31.6 999
  109.9918 1 31
  111 1.7 53
  112.009 0.5 15
  114.034 3.3 104
  115.0286 1 31
  115.0403 1.2 37
  116.0364 0.6 18
  116.0489 1.9 60
  117.0453 1 31
  121.9922 1.4 44
  123.0003 8.9 281
  123.9955 7.3 230
  124.0181 1.8 56
  124.0348 0.5 15
  125.0025 2.9 91
  129.0452 0.4 12
  130.0459 0.5 15
  131.0602 1.6 50
  132.9606 8.8 278
  135.9946 4.1 129
  138.0103 4.1 129
  144.9604 9.4 297
  145.97 0.5 15
  147.9956 1.5 47
  149.0023 0.6 18
  150.0081 0.9 28
  151.0186 2.8 88
  152.0141 4.6 145
  156.9604 10 316
  158.9756 2 63
  159.9717 0.8 25
  159.9933 0.9 28
  163.0027 0.5 15
  164.001 2.1 66
  165.0218 1.7 53
  166.0292 0.6 18
  170.9638 4.5 142
  171.9721 1.3 41
  172.9667 1 31
  183.9727 1.2 37
  194.9637 3 94
//