MassBank Record: EA020513



 Ketoprofen; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020513
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 205

CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H14O3 CH$EXACT_MASS: 254.0943 CH$SMILES: CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) CH$LINK: CAS 22071-15-4 CH$LINK: CHEBI 6128 CH$LINK: KEGG C01716 CH$LINK: PUBCHEM CID:3825 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3693
AC$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$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 277.0843 MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 MS$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$SPLASH: splash10-0a6r-5900000000-e7c564751c1ab453ec7d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0228 C4H3+ 1 51.0229 -3.07 53.0386 C4H5+ 1 53.0386 -0.31 77.0386 C6H5+ 1 77.0386 0.43 79.0542 C6H7+ 1 79.0542 -0.08 81.0335 C5H5O+ 1 81.0335 0.36 91.0542 C7H7+ 1 91.0542 -0.29 93.0699 C7H9+ 1 93.0699 0.14 95.0491 C6H7O+ 1 95.0491 -0.01 103.0542 C8H7+ 1 103.0542 0.03 105.0335 C7H5O+ 1 105.0335 0.27 105.0447 C6H5N2+ 1 105.0447 -0.42 131.0491 C9H7O+ 1 131.0491 -0.31 131.0602 C8H7N2+ 1 131.0604 -1.33 149.0591 C9H9O2+ 1 149.0597 -3.86 165.0698 C13H9+ 1 165.0699 -0.53 166.0775 C13H10+ 1 166.0777 -1.21 177.055 C10H9O3+ 1 177.0546 1.97 194.0725 C14H10O+ 1 194.0726 -0.75 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 51.0228 1504.2 8 53.0386 18558 104 77.0386 146268.1 824 79.0542 1580.8 8 81.0335 2016.1 11 91.0542 7533.6 42 93.0699 6828.3 38 95.0491 18972.3 106 103.0542 58117.9 327 105.0335 177225.7 999 105.0447 49035.4 276 131.0491 7150.7 40 131.0602 3786.4 21 149.0591 1374.7 7 165.0698 15795.1 89 166.0775 3288.1 18 177.055 2551.8 14 194.0725 13147.6 74 //