ACCESSION: MSBNK-BAFG-CSL2311095568
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0pbc-1900000000-e578e4212fb20f3afd9e
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  42.0295 0.4 13
  43.0383 17.4 583
  44.0446 2.3 77
  44.0571 0.6 20
  58.0449 7.1 238
  68.0283 1.7 56
  72.9889 0.4 13
  74.0184 1.8 60
  88.0313 0.4 13
  89.0421 2 67
  90.0352 0.5 16
  96.9867 0.6 20
  100.0192 1.7 56
  102.0336 0.7 23
  104.0501 0.8 26
  108.9845 10.6 355
  110.9995 1.6 53
  114.0329 0.9 30
  115.0302 3 100
  116.036 0.5 16
  116.0484 1.8 60
  121.9962 0.6 20
  122.9998 9.3 311
  123.9951 8.2 274
  125.0035 1.3 43
  129.0459 0.9 30
  131.0612 6.3 211
  132.9604 7.4 248
  135.9963 3.6 120
  137.0023 0.5 16
  138.0104 5 167
  139.02 1.8 60
  144.9613 29.8 999
  146.9754 0.5 16
  147.9956 1.8 60
  149.004 1.5 50
  150.0118 1.6 53
  151.0184 14.5 486
  152.0143 15.1 506
  156.9616 26.7 895
  157.9551 0.8 26
  158.977 18.5 620
  159.9719 9 301
  163.006 0.7 23
  164.002 3.2 107
  165.0232 5.7 191
  166.0297 11.9 398
  170.964 7.8 261
  171.972 10.4 348
  172.9673 8.5 284
  173.9882 1.8 60
  176.0132 1.2 40
  178.0163 2.3 77
  179.0275 1.6 53
  182.9597 0.5 16
  183.9722 11 368
  184.9791 2.4 80
  186.9825 10 335
  194.0364 0.6 20
  194.9642 5.4 181
  196.9692 0.9 30
  210.9833 17 569
  211.9787 4.5 150
  220.0391 1.7 56
  229.0031 1 33
  256.0148 5.2 174
//