ACCESSION: MSBNK-Waters-WA001888
RECORD_TITLE: Phenytoin; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0zfr-0190000000-31c1302f5be39652e336
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  105 27 27
  107 8 8
  111 8 8
  113 43 43
  126 8 8
  130 12 12
  134 8 8
  139 8 8
  144 12 12
  153 8 8
  159 39 39
  164 8 8
  167 8 8
  182 337 337
  183 47 47
  185 8 8
  187 12 12
  203 8 8
  205 8 8
  208 854 854
  209 31 31
  215 8 8
  219 8 8
  225 180 180
  227 20 20
  229 8 8
  244 63 63
  247 20 20
  253 999 999
  254 208 208
  259 20 20
  261 12 12
  263 12 12
  264 20 20
  266 20 20
  270 86 86
  271 43 43
  275 63 63
  276 39 39
  277 8 8
  281 24 24
  290 8 8
  291 27 27
  293 16 16
  294 67 67
  295 47 47
  297 16 16
  298 8 8
  303 8 8
  307 8 8
  315 8 8
  316 114 114
  318 24 24
  319 8 8
  325 16 16
//