ACCESSION: MSBNK-Eawag-EQ331906
RECORD_TITLE: Phenytoin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3319

CH$NAME: Phenytoin
CH$NAME: 5,5-diphenylimidazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.08988
CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3
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 630-93-3
CH$LINK: KEGG C07443
CH$LINK: PUBCHEM CID:1775
CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1710
CH$LINK: COMPTOX DTXSID8020541

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 253.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0udi-1900000000-1241292d531ed37544c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.17
  51.0229 C4H3+ 1 51.0229 -0.13
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0542 C6H7+ 1 79.0542 -0.84
  81.0334 C5H5O+ 1 81.0335 -0.63
  95.0491 C6H7O+ 1 95.0491 -0.85
  104.0494 C7H6N+ 1 104.0495 -0.34
  105.0333 C7H5O+ 1 105.0335 -1.73
  105.0445 C6H5N2+ 1 105.0447 -2.14
  122.06 C7H8NO+ 1 122.06 0
  132.0443 C8H6NO+ 1 132.0444 -0.76
  165.0697 C13H9+ 1 165.0699 -0.83
  167.0729 C12H9N+ 1 167.073 -0.48
  180.0805 C13H10N+ 1 180.0808 -1.59
  182.0964 C13H12N+ 1 182.0964 -0.36
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0152 413861.3 1
  51.0229 618249.1 1
  77.0385 14445246 41
  79.0542 4121864.2 11
  81.0334 1258280.8 3
  95.0491 43572744 125
  104.0494 346456480 999
  105.0333 4644205 13
  105.0445 21057888 60
  122.06 787291.9 2
  132.0443 7037444.5 20
  165.0697 4617318.5 13
  167.0729 836782.4 2
  180.0805 890572.7 2
  182.0964 13814825 39
//