ACCESSION: MSBNK-LCSB-LU082753
RECORD_TITLE: Diphenylhydantoin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 827
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3951
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3950
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diphenylhydantoin
CH$NAME: Phenytoin
CH$NAME: 5,5-diphenylimidazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1
CH$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: CHEBI 8107
CH$LINK: KEGG C07443
CH$LINK: PUBCHEM CID:1775
CH$LINK: INCHIKEY CXOFVDLJLONNDW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1710

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.511 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 165.0557
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0826
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5098383.779297
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 2.99.2

PK$SPLASH: splash10-0udi-0920000000-388ebee42182639fd3ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0348 C6H5O- 1 93.0346 2.09
  102.0349 C7H4N- 1 102.0349 -0.09
  105.0346 C7H5O- 1 105.0346 0.18
  109.0293 C6H5O2- 1 109.0295 -1.55
  120.0456 C7H6NO- 1 120.0455 1.25
  121.0294 C7H5O2- 1 121.0295 -0.77
  122.0376 C7H6O2- 1 122.0373 2.58
  123.0449 C7H7O2- 1 123.0452 -1.7
  146.0247 C8H4NO2- 1 146.0248 -0.21
  180.0819 C13H10N- 1 180.0819 0.14
  207.0687 C14H9NO- 1 207.069 -1.32
  208.0768 C14H10NO- 1 208.0768 -0.13
  251.0823 C15H11N2O2- 1 251.0826 -1.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  93.0348 2714.8 1
  102.0349 1519393.4 999
  105.0346 3919.2 2
  109.0293 6044 3
  120.0456 4054.5 2
  121.0294 11085.1 7
  122.0376 2513.3 1
  123.0449 2071.6 1
  146.0247 85789.7 56
  180.0819 34658.1 22
  207.0687 7248.9 4
  208.0768 310306.9 204
  251.0823 126891.4 83
//