MassBank Record: TUE00153



 Benzophenone-8; 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: TUE00153
RECORD_TITLE: Benzophenone-8; 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$NAME: Benzophenone-8 CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 245.08084 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: splash10-01bc-9400000000-ed92fd233e08bf95537b PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 39.0223 314 43 41.0380 276 38 43.0165 56 8 51.0232 55 8 52.0304 217 30 55.0175 64 9 58.9785 110 15 65.0388 7320 999 65.0728 73 10 67.0542 349 48 68.9968 65 9 77.0384 143 20 80.0258 257 35 83.9990 64 9 93.0336 3879 529 95.0490 2072 283 102.9673 266 36 108.0204 648 88 121.0284 5448 744 123.0431 116 16 128.0608 120 16 139.0549 51 7 151.0387 1729 236 //