MassBank Record: EA020511



 Ketoprofen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020511
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-0900000000-1eb5023e779f64d2c54c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -2.01 77.0386 C6H5+ 1 77.0386 0.17 91.0543 C7H7+ 1 91.0542 0.59 93.0699 C7H9+ 1 93.0699 -0.29 95.0491 C6H7O+ 1 95.0491 -0.33 103.0543 C8H7+ 1 103.0542 0.32 105.0335 C7H5O+ 1 105.0335 0.46 121.0647 C8H9O+ 1 121.0648 -0.67 131.0492 C9H7O+ 1 131.0491 0.22 149.0599 C9H9O2+ 1 149.0597 1.3 166.0773 C13H10+ 1 166.0777 -2.36 177.0546 C10H9O3+ 1 177.0546 0.05 177.0658 C9H9N2O2+ 1 177.0659 -0.3 181.1012 C14H13+ 1 181.1012 0.02 191.0856 C15H11+ 1 191.0855 0.23 194.0726 C14H10O+ 1 194.0726 -0.29 209.0961 C15H13O+ 1 209.0961 -0.15 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 53.0385 5095.6 10 77.0386 45597.1 90 91.0543 2261.3 4 93.0699 5025 10 95.0491 4308.1 8 103.0543 28287.4 56 105.0335 501220.4 999 121.0647 4850.8 9 131.0492 33579.9 66 149.0599 3568.9 7 166.0773 4797.8 9 177.0546 74901.3 149 177.0658 12920.8 25 181.1012 6035.9 12 191.0856 3987.3 7 194.0726 59670.2 118 209.0961 65373.2 130 //