ACCESSION: MSBNK-Waters-WA001885
RECORD_TITLE: Phenytoin; 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$NAME: Phenytoin
CH$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 60 V

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

PK$SPLASH: splash10-100r-0910000000-25d59ccbbafb0c7e9454
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  104 999 999
  105 592 592
  106 31 31
  107 8 8
  108 27 27
  117 8 8
  118 325 325
  119 31 31
  120 8 8
  122 71 71
  124 16 16
  132 8 8
  144 20 20
  145 94 94
  146 20 20
  152 8 8
  153 8 8
  155 8 8
  165 458 458
  166 86 86
  167 16 16
  180 341 341
  181 43 43
  182 309 309
  183 43 43
  201 12 12
  208 153 153
  209 24 24
  210 8 8
  212 12 12
  225 12 12
  247 8 8
  253 47 47
  270 8 8
  275 106 106
  291 55 55
  294 16 16
  297 20 20
  313 8 8
  316 118 118
  317 16 16
//