MassBank Record: EA023001



 Benzophenone-3; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023001
RECORD_TITLE: Benzophenone-3; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 230

CH$NAME: Benzophenone-3 CH$NAME: 2-Hydroxy-4-methoxybenzophenone CH$NAME: (2-hydroxy-4-methoxy-phenyl)-phenyl-methanone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H12O3 CH$EXACT_MASS: 228.0786 CH$SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 CH$LINK: CAS 131-57-7 CH$LINK: KEGG C14285 CH$LINK: PUBCHEM CID:4632 CH$LINK: INCHIKEY DXGLGDHPHMLXJC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4471
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 229.0859 MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0udi-0900000000-25520d89872ff52a3ed3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0387 C6H5+ 1 77.0386 1.47 105.0335 C7H5O+ 1 105.0335 -0.39 151.039 C8H7O3+ 1 151.039 -0.07 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 77.0387 456155.5 4 105.0335 17291952.4 186 151.039 92583494.3 999 //