ACCESSION: MSBNK-BAFG-CSL2311095557
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0abc-1900000000-d729b91ed43fd34c88f1
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  43.0383 20.5 731
  44.0449 1.9 67
  58.0444 5 178
  68.0285 1.4 49
  72.9866 1.9 67
  74.0178 5.4 192
  75.0258 1 35
  77.0412 0.6 21
  82.9478 0.4 14
  87.0263 0.5 17
  88.0208 0.8 28
  88.031 0.8 28
  89.0404 5.6 199
  90.0372 1.1 39
  96.9843 1.8 64
  99.0001 1.4 49
  99.0122 0.4 14
  100.0181 6.6 235
  102.0333 1.2 42
  104.0495 0.8 28
  106.9452 1.3 46
  108.9842 28 999
  109.9905 0.6 21
  110.9995 2.2 78
  112.0096 0.4 14
  114.034 3.4 121
  115.0314 1.6 57
  115.0413 0.9 32
  116.0369 0.6 21
  116.049 2.5 89
  117.0427 0.8 28
  120.9832 0.5 17
  121.9931 0.9 32
  122.9996 11.7 417
  123.995 12.9 460
  124.0269 0.4 14
  125.0019 3.3 117
  129.0452 0.7 24
  130.0432 0.5 17
  131.0599 4.9 174
  132.9606 11.1 396
  132.9812 0.4 14
  135.9952 5.7 203
  137.0032 0.6 21
  138.0112 5.4 192
  139.0163 1 35
  144.9608 26 927
  145.9706 0.5 17
  147.9935 2.6 92
  149.0026 1 35
  150.0107 1.4 49
  151.0183 5.9 210
  152.0137 10.9 388
  156.9608 21.8 777
  157.9555 0.5 17
  158.9762 8 285
  159.9726 5 178
  159.9944 1.1 39
  163.0067 0.6 21
  164.0019 3.3 117
  165.02 3.8 135
  166.0299 3.5 124
  170.9635 8.5 303
  171.9726 3.8 135
  172.9669 4.9 174
  173.9876 0.5 17
  176.0152 0.6 21
  178.0189 0.7 24
  179.0219 0.4 14
  182.9598 0.5 17
  183.9709 5.1 181
  184.9766 1.9 67
  186.9811 1.3 46
  194.9629 5.7 203
  210.9818 2.5 89
  211.9779 1.2 42
//