MassBank Record: TUE00127



 Benzophenone-2; 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: TUE00127
RECORD_TITLE: Benzophenone-2; 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$NAME: Benzophenone-2 CH$NAME: 2,2',4,4'-tetrahydroxybenzophenone CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H10O5 CH$EXACT_MASS: 246.05282 CH$SMILES: c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O CH$IUPAC: InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H CH$LINK: INCHIKEY WXNRYSGJLQFHBR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8253
AC$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 245.04554 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: splash10-05mo-9300000000-5eafe3464d817fb146bf PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 39.0231 384 8 41.0026 20580 436 49.0079 3015 64 63.0237 820 17 65.0031 6863 145 65.0395 39143 829 67.0187 15637 331 68.9956 453 10 89.0394 859 18 91.0188 45430 963 107.0137 713 15 108.0214 3439 73 109.0295 47149 999 130.0422 457 10 131.0499 436 9 135.0082 2825 60 158.0372 619 13 159.0450 811 17 161.0242 725 15 //