MassBank Record: TUE00146



 Benzophenone-4; 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: TUE00146
RECORD_TITLE: Benzophenone-4; 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$NAME: Benzophenone-4 CH$NAME: Sulisobenzone CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H12O6S CH$EXACT_MASS: 308.03546 CH$SMILES: COc1cc(c(cc1S(=O)(=O)O)C(=O)c2ccccc2)O CH$IUPAC: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19) CH$LINK: INCHIKEY CXVGEDCSTKKODG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 18829
AC$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 307.02818 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: splash10-0a4i-0059000000-b9a35ff3e9d6a406e10d PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 79.9573 1851 72 80.9650 211 8 94.9940 167 7 182.0370 1048 41 200.0465 204 8 210.0321 2514 98 211.0394 1011 39 212.0479 333 13 213.9583 185 7 216.9874 142 6 227.0711 4448 173 228.0424 2042 80 228.9813 1150 45 263.0007 233 9 264.0097 767 30 266.9863 806 31 290.9963 1393 54 292.0032 573 22 307.0278 25616 999 //