ACCESSION: MSBNK-Waters-WA001271
RECORD_TITLE: Lamotrigine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Lamotrigine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₇Cl₂N₅
CH$EXACT_MASS: 255.00785
CH$SMILES: Nc(n2)nc(N)c(n2)c(c1)c(Cl)c(Cl)cc1
CH$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
CH$LINK: COMPTOX DTXSID2023195

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 11.700 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0390000000-fdaa522756e38df1f407
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  123 16 16
  125 8 8
  131 8 8
  138 8 8
  150 8 8
  151 35 35
  152 16 16
  153 12 12
  157 20 20
  159 55 55
  161 35 35
  165 51 51
  166 86 86
  167 24 24
  168 31 31
  172 59 59
  173 8 8
  174 67 67
  175 8 8
  176 24 24
  178 16 16
  179 12 12
  180 8 8
  184 27 27
  186 55 55
  187 67 67
  188 27 27
  189 39 39
  190 8 8
  191 8 8
  193 12 12
  211 94 94
  212 24 24
  213 71 71
  214 27 27
  215 12 12
  216 12 12
  220 47 47
  221 12 12
  222 27 27
  229 20 20
  231 12 12
  252 8 8
  256 999 999
  257 59 59
  258 701 701
  259 51 51
  260 118 118
  261 8 8
//