MassBank Record: MSBNK-Athens_Univ-AU275806
ACCESSION: MSBNK-Athens_Univ-AU275806
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; CE: Ramp 19.0-28.6 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 Ramp 19.0-28.6 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 229.0857
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$SPLASH: splash10-0udi-0920000000-829c1b50c5f135ed19c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0497 C6H7O+ 1 95.0491 5.79
105.0347 C7H5O+ 1 105.0335 11.11
106.0383 C6[13]CH5O+ 1 106.0374 8.48
123.0433 C7H7O2+ 1 123.0441 -6.43
151.0382 C8H7O3+ 1 151.039 -4.97
152.0415 C7[13]CH7O3+ 1 152.0429 -9.05
153.0434 C8H7O2[18]O+ 1 153.0438 -2.59
229.0854 C14H13O3+ 1 229.0859 -2.2
230.0886 C13[13]CH13O3+ 1 230.0898 -5.43
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
95.0497 4392 15
105.0347 18908 66
106.0383 1972 6
123.0433 3088 10
151.0382 285948 999
152.0415 33528 117
153.0434 2828 9
229.0854 87296 304
230.0886 12884 45
//
system version 2.2.8-SNAPSHOT