ACCESSION: MSBNK-Eawag-EQ331905
RECORD_TITLE: Phenytoin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-44f07dc29daf8cdf80c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.38
  79.0542 C6H7+ 1 79.0542 -0.84
  81.0334 C5H5O+ 1 81.0335 -0.63
  95.0491 C6H7O+ 1 95.0491 -0.85
  103.0412 C7H5N+ 1 103.0417 -4.66
  104.0494 C7H6N+ 1 104.0495 -0.25
  105.0333 C7H5O+ 1 105.0335 -1.82
  105.0445 C6H5N2+ 1 105.0447 -2.23
  122.0599 C7H8NO+ 1 122.06 -1.23
  132.0443 C8H6NO+ 1 132.0444 -0.76
  165.0699 C13H9+ 1 165.0699 -0.16
  167.073 C12H9N+ 1 167.073 0.18
  180.0808 C13H10N+ 1 180.0808 0.02
  182.0964 C13H12N+ 1 182.0964 -0.31
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0385 5324013 15
  79.0542 3557309.5 10
  81.0334 388320.8 1
  95.0491 14019273 41
  103.0412 409314.6 1
  104.0494 339629280 999
  105.0333 6008052 17
  105.0445 6911438 20
  122.0599 695733.5 2
  132.0443 10507750 30
  165.0699 3174707.5 9
  167.073 690844.3 2
  180.0808 721253.2 2
  182.0964 68547840 201
//