ACCESSION: MSBNK-Waters-WA001884
RECORD_TITLE: Phenytoin; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0gb9-0900000000-707b68edcc80fe8049ba
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  104 999 999
  105 392 392
  106 12 12
  108 31 31
  113 12 12
  115 8 8
  118 701 701
  119 51 51
  122 71 71
  124 8 8
  131 8 8
  132 12 12
  145 125 125
  146 12 12
  152 39 39
  153 35 35
  164 12 12
  165 380 380
  166 39 39
  167 16 16
  180 129 129
  182 145 145
  183 12 12
  192 12 12
  208 20 20
  212 8 8
  225 12 12
  253 8 8
  275 43 43
  291 74 74
  292 8 8
  296 8 8
  297 39 39
  313 8 8
  316 59 59
//