MassBank Record: TUE00147



 Benzophenone-4; 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: TUE00147
RECORD_TITLE: Benzophenone-4; 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$NAME: Benzophenone-4 CH$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 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 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: splash10-03gi-7590000000-b7afd1d3d333b910051d PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 63.9622 447 64 68.9957 214 30 77.0396 58 8 78.0100 104 15 79.9573 7025 999 80.9647 1384 197 91.0193 98 14 92.9952 381 54 94.0054 962 137 94.9941 126 18 95.0134 180 26 104.9951 89 13 113.9771 135 19 116.9942 113 16 121.0291 55 8 122.0008 731 104 123.0074 147 21 141.9727 124 18 145.0293 272 39 149.0236 103 15 149.9955 366 52 154.9918 66 9 155.0502 318 45 157.9678 334 47 158.9754 67 10 167.0500 407 58 169.0296 59 8 171.0458 61 9 172.0515 129 18 182.0376 1674 238 183.0449 1093 155 184.0524 540 77 185.9628 532 76 199.0399 603 86 200.0473 890 127 200.9868 68 10 208.9748 74 11 210.0329 296 42 211.0398 6568 934 212.0476 223 32 213.9578 750 107 216.9896 216 31 227.0345 233 33 227.0706 326 46 228.0425 712 101 228.9807 394 56 263.0010 956 136 264.0079 160 23 266.9850 74 11 290.9965 1519 216 307.0281 110 16 //