MassBank Record: SM856202



 Ketoprofen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM856202
RECORD_TITLE: Ketoprofen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8562

CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H14O3 CH$EXACT_MASS: 254.09429 CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1 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$LINK: CHEMSPIDER 3693
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.810 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.1011 MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-0890000000-abbc4b713cf8dac1afc9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.023 C4H3+ 1 51.0229 2.4 53.0388 C4H5+ 1 53.0386 3.62 77.0385 C6H5+ 1 77.0386 -0.97 79.0542 C6H7+ 1 79.0542 0.24 81.0335 C5H5O+ 1 81.0335 0 91.054 C7H7+ 1 91.0542 -2.1 93.0698 C7H9+ 1 93.0699 -1.19 94.0412 C6H6O+ 1 94.0413 -0.77 95.0491 C6H7O+ 1 95.0491 -0.93 103.0541 C8H7+ 1 103.0542 -0.84 105.0334 C7H5O+ 1 105.0335 -0.97 107.049 C7H7O+ 1 107.0491 -1.58 121.0647 C8H9O+ 1 121.0648 -0.52 131.049 C9H7O+ 1 131.0491 -0.97 149.0593 C9H9O2+ 1 149.0597 -2.53 165.0696 C13H9+ 1 165.0699 -1.75 166.0774 C13H10+ 1 166.0777 -1.72 177.0545 C10H9O3+ 1 177.0546 -0.81 179.0853 C14H11+ 1 179.0855 -1.09 181.1009 C14H13+ 1 181.1012 -1.54 191.0853 C15H11+ 1 191.0855 -1.44 194.0725 C14H10O+ 1 194.0726 -0.6 209.0959 C15H13O+ 1 209.0961 -0.83 255.1013 C16H15O3+ 1 255.1016 -0.89 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 51.023 207473.4 2 53.0388 275312.8 3 77.0385 2371316.8 33 79.0542 146332.2 2 81.0335 159933.1 2 91.054 176312.4 2 93.0698 514278.4 7 94.0412 271444.6 3 95.0491 3788985.5 52 103.0541 2548343.8 35 105.0334 68080400 951 107.049 95468.8 1 121.0647 899906.8 12 131.049 3147703.2 44 149.0593 165715.3 2 165.0696 254052.2 3 166.0774 371677.1 5 177.0545 9068017 126 179.0853 73863.9 1 181.1009 364251.9 5 191.0853 347867.2 4 194.0725 6695585 93 209.0959 71452656 999 255.1013 24129352 337 //