MassBank Record: EA020512



 Ketoprofen; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020512
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 75%; 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 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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.6 min AC$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$SPLASH: splash10-0a4i-2900000000-e94235cda691beca3668 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.69 77.0386 C6H5+ 1 77.0386 0.3 79.0543 C6H7+ 1 79.0542 0.42 81.0335 C5H5O+ 1 81.0335 -0.26 91.0543 C7H7+ 1 91.0542 0.48 93.0699 C7H9+ 1 93.0699 -0.07 95.0491 C6H7O+ 1 95.0491 -0.33 103.0542 C8H7+ 1 103.0542 0.13 105.0335 C7H5O+ 1 105.0335 0.27 105.0445 C6H5N2+ 1 105.0447 -1.76 121.0647 C8H9O+ 1 121.0648 -1.17 131.0491 C9H7O+ 1 131.0491 -0.47 131.0603 C8H7N2+ 1 131.0604 -0.19 165.0691 C13H9+ 1 165.0699 -4.58 166.0778 C13H10+ 1 166.0777 0.29 177.0547 C10H9O3+ 1 177.0546 0.56 177.0657 C9H9N2O2+ 1 177.0659 -0.98 191.0854 C15H11+ 1 191.0855 -0.93 194.0726 C14H10O+ 1 194.0726 0.02 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 53.0385 15465.3 42 77.0386 98810.5 271 79.0543 2936 8 81.0335 1898 5 91.0543 4279.3 11 93.0699 11332.8 31 95.0491 9760.4 26 103.0542 43998.3 120 105.0335 363826.6 999 105.0445 31735 87 121.0647 6778.7 18 131.0491 14986.5 41 131.0603 5374.3 14 165.0691 5515.8 15 166.0778 8346 22 177.0547 19506.7 53 177.0657 7657.1 21 191.0854 2675 7 194.0726 34421.3 94 //