MassBank Record: EA023006



 Benzophenone-3; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA023006
RECORD_TITLE: Benzophenone-3; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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$SPLASH: splash10-0udi-1900000000-7c8fdbbdfd111f438a02 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.12 55.0178 C3H3O+ 1 55.0178 -1.11 65.0386 C5H5+ 1 65.0386 -0.1 67.0543 C5H7+ 1 67.0542 1.24 68.9971 C3HO2+ 1 68.9971 -0.37 77.0386 C6H5+ 1 77.0386 0.56 79.0177 C5H3O+ 1 79.0178 -2.42 80.0257 C5H4O+ 1 80.0257 0.17 81.0335 C5H5O+ 1 81.0335 0.23 93.0334 C6H5O+ 1 93.0335 -0.55 95.0492 C6H7O+ 1 95.0491 0.2 105.0335 C7H5O+ 1 105.0335 -0.11 105.0449 C6H5N2+ 1 105.0447 1.29 108.0206 C6H4O2+ 1 108.0206 0.55 110.0366 C6H6O2+ 1 110.0362 3.08 111.0441 C6H7O2+ 1 111.0441 0.58 121.0396 C6H5N2O+ 1 121.0396 0.09 123.0442 C7H7O2+ 1 123.0441 0.76 136.0155 C7H4O3+ 1 136.0155 0.18 140.0621 C11H8+ 1 140.0621 0.35 141.0544 C7H9O3+ 1 141.0546 -1.63 151.039 C8H7O3+ 1 151.039 0.2 168.0568 C12H8O+ 1 168.057 -0.87 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 53.0386 979076.9 20 55.0178 110604.6 2 65.0386 530358.9 11 67.0543 387661.2 8 68.9971 195160 4 77.0386 2179062.6 45 79.0177 72496 1 80.0257 247294.9 5 81.0335 290732.3 6 93.0334 77800.8 1 95.0492 11136864.3 234 105.0335 19852486.5 418 105.0449 2097282.6 44 108.0206 2035371.5 42 110.0366 86476.2 1 111.0441 86957.3 1 121.0396 276191.1 5 123.0442 1704583.9 35 136.0155 278424.5 5 140.0621 171599.2 3 141.0544 124576.7 2 151.039 47366541.9 999 168.0568 439812.3 9 //