MassBank Record: TUE00156



 Benzophenone-8; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00156
RECORD_TITLE: Benzophenone-8; LC-ESI-QTOF; MS2; CE: 20.0V; [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$NAME: Benzophenone-8 CH$NAME: Dioxybenzone CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H12O4 CH$EXACT_MASS: 244.07356 CH$SMILES: COc1ccc(c(c1)O)C(=O)c2ccccc2O CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3 CH$LINK: INCHIKEY MEZZCSHVIGVWFI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8251
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V 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 243.06628 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: splash10-006x-8900000000-41e6f76cb518b9945a46 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 93.0346 120704 999 108.0215 24551 203 123.0450 98738 817 184.0526 2183 18 195.0448 3856 32 210.0323 1932 16 211.0403 1411 12 225.0554 2331 19 //