ACCESSION: MSBNK-Waters-WA001887
RECORD_TITLE: Phenytoin; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Phenytoin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.08988
CH$SMILES: O=C(N3)NC(C(=O)3)(c(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
CH$LINK: CAS 57-41-0
CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020541

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 14.900 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 30 V

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

PK$SPLASH: splash10-0a4i-0390000000-14ba50ba890878feda10
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  105 8 8
  109 8 8
  110 12 12
  121 8 8
  122 27 27
  124 12 12
  133 8 8
  165 8 8
  167 20 20
  175 12 12
  179 8 8
  182 317 317
  183 59 59
  208 999 999
  209 153 153
  210 8 8
  225 16 16
  242 90 90
  247 8 8
  253 98 98
  270 8 8
  275 27 27
  291 8 8
  294 43 43
  297 12 12
//