MassBank Record: EA023013



 Benzophenone-3; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023013
RECORD_TITLE: Benzophenone-3; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-0zfs-5900000000-bd6b959b532a530b3906 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0229 C4H3+ 1 51.0229 -1.11 52.0307 C4H4+ 1 52.0308 -1.57 53.0385 C4H5+ 1 53.0386 -1.07 55.0178 C3H3O+ 1 55.0178 -0.75 65.0386 C5H5+ 1 65.0386 -0.25 67.0542 C5H7+ 1 67.0542 -0.1 68.9971 C3HO2+ 1 68.9971 -0.08 77.0386 C6H5+ 1 77.0386 -0.22 79.0177 C5H3O+ 1 79.0178 -1.91 80.0256 C5H4O+ 1 80.0257 -0.7 81.0334 C5H5O+ 1 81.0335 -0.63 93.0334 C6H5O+ 1 93.0335 -0.98 95.0491 C6H7O+ 1 95.0491 -0.12 98.0362 C5H6O2+ 1 98.0362 -0.11 105.0335 C7H5O+ 1 105.0335 -0.3 105.0446 C6H5N2+ 1 105.0447 -0.81 108.0205 C6H4O2+ 1 108.0206 -0.47 111.044 C6H7O2+ 1 111.0441 -0.59 121.0396 C6H5N2O+ 1 121.0396 -0.74 123.0441 C7H7O2+ 1 123.0441 0.03 136.0153 C7H4O3+ 1 136.0155 -1.14 139.0542 C11H7+ 1 139.0542 0.02 140.062 C11H8+ 1 140.0621 -0.44 141.0546 C7H9O3+ 1 141.0546 -0.5 151.0389 C8H7O3+ 1 151.039 -0.53 152.0623 C12H8+ 1 152.0621 1.63 168.057 C12H8O+ 1 168.057 -0.1 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 51.0229 82730.4 4 52.0307 76307.3 3 53.0385 1318609.9 66 55.0178 179728.2 9 65.0386 1095915.9 55 67.0542 661080.6 33 68.9971 241288.3 12 77.0386 3052055.4 154 79.0177 45787.7 2 80.0256 320360 16 81.0334 256970.5 13 93.0334 143678.6 7 95.0491 14470794.4 733 98.0362 112039.9 5 105.0335 8807820 446 105.0446 2675157.5 135 108.0205 4422584.8 224 111.044 104924.4 5 121.0396 279259.7 14 123.0441 1483330.6 75 136.0153 290143 14 139.0542 113154.6 5 140.062 283538.3 14 141.0546 128340.5 6 151.0389 19706938 999 152.0623 114787.1 5 168.057 340888.8 17 //