ACCESSION: MSBNK-Athens_Univ-AU275804
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.842 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$SPLASH: splash10-0udi-0900000000-04c0e3cd8f74daeee49a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0433 C7H7O2+ 1 123.0441 -6.05
  124.0484 C6[13]CH7O2+ 1 124.048 3.51
  136.0145 C7H4O3+ 1 136.0155 -7.45
  139.0532 C11H7+ 1 139.0542 -7.12
  140.0607 C11H8+ 1 140.0621 -9.51
  151.0378 C8H7O3+ 1 151.039 -7.74
  152.0411 C7[13]CH7O3+ 1 152.0429 -11.44
  152.0604 C12H8+ 1 152.0621 -10.97
  153.0421 C8H7O2[18]O+ 1 153.0438 -10.88
  168.0573 C12H8O+ 1 168.057 2.04
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  123.0433 3412 42
  124.0484 436 5
  136.0145 1364 16
  139.0532 2020 24
  140.0607 1712 21
  151.0378 80856 999
  152.0411 8960 110
  152.0604 748 9
  153.0421 732 9
  168.0573 1984 24
//