ACCESSION: MSBNK-Waters-WA001886
RECORD_TITLE: Phenytoin; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0a59-0950000000-0794a95f073ca4cdbc5c
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  101 8 8
  102 8 8
  104 498 498
  105 443 443
  106 35 35
  108 12 12
  114 16 16
  116 8 8
  118 24 24
  122 71 71
  124 16 16
  126 20 20
  130 16 16
  142 67 67
  144 31 31
  145 63 63
  150 12 12
  153 20 20
  156 12 12
  165 306 306
  166 63 63
  167 35 35
  168 12 12
  175 8 8
  178 12 12
  180 149 149
  181 16 16
  182 760 760
  183 47 47
  184 43 43
  208 999 999
  209 153 153
  210 20 20
  225 43 43
  242 153 153
  244 16 16
  245 8 8
  253 71 71
  254 8 8
  270 12 12
  271 8 8
  275 67 67
  276 20 20
  288 12 12
  291 59 59
  292 12 12
  293 8 8
  294 20 20
  297 24 24
  313 12 12
  316 67 67
//