ACCESSION: MSBNK-BAFG-CSL2311108871
RECORD_TITLE: 5-(4-Hydroxyphenyl)-5-phenylhydantoin; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 5-(4-Hydroxyphenyl)-5-phenylhydantoin
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₅H₁₂N₂O₃
CH$EXACT_MASS: 268.0848
CH$SMILES: C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)
CH$LINK: CAS 2784-27-2
CH$LINK: INCHIKEY XEEDURHPFVXALT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.265 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 269.0921
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0fb9-9700000000-4369d4d515e2a32f6827
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0456 5.9 246
  75.027 0.5 20
  77.0439 23.9 999
  92.053 1.3 54
  93.0359 2.1 87
  102.0315 0.4 16
  104.051 16.7 698
  105.0334 0.4 16
  120.0451 7.8 326
  121.0278 0.5 20
  132.0479 0.5 20
  148.0425 1.2 50
//