ACCESSION: MSBNK-Athens_Univ-AU275805
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2758

CH$NAME: Benzophenone-3
CH$NAME: Oxybenzone
CH$NAME: (2-hydroxy-4-methoxyphenyl)-phenylmethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂O₃
CH$EXACT_MASS: 228.0786442
CH$SMILES: COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1
CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
CH$LINK: CAS 131-57-7
CH$LINK: CHEBI 34283
CH$LINK: KEGG D05309
CH$LINK: PUBCHEM CID:4632
CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4471
CH$LINK: COMPTOX DTXSID3022405

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 229.0853
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0900000000-28c759db662e5d52a273
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0431 C7H7O2+ 1 123.0441 -7.49
  136.0138 C7H4O3+ 1 136.0155 -12.3
  137.0236 C7H5O3+ 1 137.0233 2.08
  139.0529 C11H7+ 1 139.0542 -9.73
  140.0594 C11H8+ 1 140.0621 -18.93
  141.065 C10[13]CH8+ 1 141.066 -6.95
  150.0447 C12H6+ 1 150.0464 -11.03
  151.038 C8H7O3+ 1 151.039 -6.73
  152.0412 C7[13]CH7O3+ 1 152.0429 -11.15
  152.0605 C12H8+ 1 152.0621 -9.96
  168.0552 C12H8O+ 1 168.057 -10.74
  169.0635 C12H9O+ 1 169.0648 -7.57
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  123.0431 1264 57
  136.0138 1632 73
  137.0236 356 16
  139.0529 6676 301
  140.0594 3168 142
  141.065 468 21
  150.0447 572 25
  151.038 22132 999
  152.0412 1672 75
  152.0605 1444 65
  168.0552 1368 61
  169.0635 664 29
//