MassBank Record: EA020506



 Ketoprofen; 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: EA020506
RECORD_TITLE: Ketoprofen; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500 AC$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$SPLASH: splash10-0a4i-2900000000-3f15ff6dad9be8084701 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0227 C4H3+ 1 51.0229 -4.24 53.0385 C4H5+ 1 53.0386 -1.07 77.0386 C6H5+ 1 77.0386 -0.22 91.0543 C7H7+ 1 91.0542 1.35 93.0699 C7H9+ 1 93.0699 0.14 95.0492 C6H7O+ 1 95.0491 0.93 103.0542 C8H7+ 1 103.0542 0.23 105.0335 C7H5O+ 1 105.0335 -0.01 105.0447 C6H5N2+ 1 105.0447 0.05 121.0646 C8H9O+ 1 121.0648 -1.5 131.0491 C9H7O+ 1 131.0491 -0.24 131.0609 C8H7N2+ 1 131.0604 4.24 165.0699 C13H9+ 1 165.0699 0.26 166.0776 C13H10+ 1 166.0777 -0.79 177.055 C10H9O3+ 1 177.0546 2.37 194.0726 C14H10O+ 1 194.0726 -0.08 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 51.0227 2925.7 5 53.0385 18341.1 34 77.0386 160284.2 301 91.0543 8850.4 16 93.0699 17853 33 95.0492 17268.5 32 103.0542 80052.8 150 105.0335 530461.4 999 105.0447 51347.6 96 121.0646 10131.8 19 131.0491 29411.4 55 131.0609 5044.8 9 165.0699 9434 17 166.0776 14071.5 26 177.055 35558.5 66 194.0726 57670.7 108 //