ACCESSION: MSBNK-BAFG-CSL2311108882
RECORD_TITLE: 5-(4-Hydroxyphenyl)-5-phenylhydantoin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0udi-1900000000-8919318cd4779ead6b5d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0437 1 28
  77.0432 8.2 237
  92.0517 1.1 31
  93.0369 0.8 23
  95.0514 1.5 43
  104.0513 34.5 999
  105.0351 0.8 23
  120.0453 15.4 445
  121.0319 1 28
  132.0448 1.1 31
  148.0388 4 115
  198.0914 5.9 170
//