MassBank Record: MSBNK-Athens_Univ-AU275801
ACCESSION: MSBNK-Athens_Univ-AU275801
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; CE: 10 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 10 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$CHROMATOGRAPHY: RETENTION_TIME 10.816 min
AC$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 229.0851
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$SPLASH: splash10-004i-0090000000-75b90d5aaa42e1c09401
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.0374 C8H7O3+ 1 151.039 -10.15
152.0405 C7[13]CH7O3+ 1 152.0429 -15.61
229.0851 C14H13O3+ 1 229.0859 -3.49
230.0881 C13[13]CH13O3+ 1 230.0898 -7.41
231.0908 C12[13]C2H13O3+ 1 231.0932 -10.5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
151.0374 54820 89
152.0405 4648 7
229.0851 612084 999
230.0881 94124 153
231.0908 9544 15
//
system version 2.2.8-SNAPSHOT