MassBank Record: EA020507



 Ketoprofen; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020507
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.6 min AC$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$SPLASH: splash10-0a6r-5900000000-0e2bf00920a7e1627e89 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.69 77.0386 C6H5+ 1 77.0386 0.04 79.0545 C6H7+ 1 79.0542 3.46 81.0333 C5H5O+ 1 81.0335 -1.99 91.0542 C7H7+ 1 91.0542 -0.18 93.0698 C7H9+ 1 93.0699 -0.61 95.0491 C6H7O+ 1 95.0491 -0.54 103.0542 C8H7+ 1 103.0542 -0.36 105.0334 C7H5O+ 1 105.0335 -0.49 105.0447 C6H5N2+ 1 105.0447 -0.04 121.0646 C8H9O+ 1 121.0648 -1.66 131.0493 C9H7O+ 1 131.0491 0.83 131.0609 C8H7N2+ 1 131.0604 4.24 165.0698 C13H9+ 1 165.0699 -0.59 166.0779 C13H10+ 1 166.0777 1.25 177.055 C10H9O3+ 1 177.0546 1.92 191.0864 C15H11+ 1 191.0855 4.73 194.073 C14H10O+ 1 194.0726 2.08 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 53.0385 23051.9 80 77.0386 235991.1 824 79.0545 5166.4 18 81.0333 4265.2 14 91.0542 17201.9 60 93.0698 13092.1 45 95.0491 31988.3 111 103.0542 89501.9 312 105.0334 285827.3 999 105.0447 79659.8 278 121.0646 7059.6 24 131.0493 11712.2 40 131.0609 6346 22 165.0698 24354.9 85 166.0779 7522.1 26 177.055 6981.2 24 191.0864 3178.3 11 194.073 19530.7 68 //