MassBank Record: TUE00133



 Benzophenone-3; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00133
RECORD_TITLE: Benzophenone-3; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: Benzophenone-3 CH$NAME: Oxybenzone CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H12O3 CH$EXACT_MASS: 228.07865 CH$SMILES: COc1ccc(c(c1)O)C(=O)c2ccccc2 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: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4471
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 229.08593 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-004j-9400000000-e9226c86961ff5d9d15b PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 41.0381 3446 92 43.0170 293 8 51.0225 2024 54 52.0306 2543 68 55.0177 819 22 57.0695 323 9 65.0387 7843 210 67.0543 3464 93 68.9969 978 26 77.0386 37301 999 80.0256 3741 100 93.0335 1382 37 95.0491 20488 549 105.0333 9197 246 108.0204 8145 218 123.0438 2018 54 136.0155 459 12 140.0608 292 8 151.0387 17540 470 //