MassBank Record: AU115004

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Ketoprofen; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU115004
RECORD_TITLE: Ketoprofen; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1150

CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H14O3 CH$EXACT_MASS: 254.0942943 CH$SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 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 56105-81-8 CH$LINK: CHEBI 6128 CH$LINK: KEGG C01716 CH$LINK: PUBCHEM CID:3825 CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3693 CH$LINK: COMPTOX DTXSID6020771
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 8.651 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 255.101 MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00kf-0900000000-b9f193771e258adb6aec PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0639 C8H9O+ 1 121.0648 -7.22 131.0489 C9H7O+ 1 131.0491 -1.9 149.0589 C9H9O2+ 1 149.0597 -5.43 165.0686 C13H9+ 1 165.0699 -7.69 166.0759 C13H10+ 1 166.0777 -10.91 167.0816 C12[13]CH10+ 1 167.0816 -0.11 177.0528 C10H9O3+ 1 177.0546 -10.47 179.0852 C14H11+ 1 179.0855 -2.03 190.0753 C15H10+ 1 190.0777 -12.87 191.0831 C15H11+ 1 191.0855 -12.6 193.0639 C14H9O+ 1 193.0648 -4.56 194.0719 C14H10O+ 1 194.0726 -3.92 195.0759 C13[13]CH10O+ 1 195.0765 -2.95 209.0953 C15H13O+ 1 209.0961 -3.85 227.0176 C16H3O2+ 1 227.0128 21.31 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 121.0639 356 57 131.0489 1400 225 149.0589 360 58 165.0686 2440 393 166.0759 2312 372 167.0816 428 68 177.0528 1852 298 179.0852 552 88 190.0753 308 49 191.0831 612 98 193.0639 876 141 194.0719 6200 999 195.0759 692 111 209.0953 664 106 227.0176 320 51 //