MassBank Record: SM856255



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


ACCESSION: SM856255
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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 10.829 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.2387 MS$FOCUSED_ION: PRECURSOR_M/Z 253.087 MS$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 PK$SPLASH: splash10-0002-0900000000-ef4640dd80e9b12e93de PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 161.0126 C8H3NO3- 1 161.0118 4.76 185.0612 C12H9O2- 1 185.0608 2.3 197.0608 C13H9O2- 1 197.0608 0.18 209.0974 C15H13O- 1 209.0972 0.85 223.0769 C15H11O2- 1 223.0765 2.07 241.0873 C15H13O3- 1 241.087 1.34 253.0872 C16H13O3- 1 253.087 0.61 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 161.0126 2780.3 7 185.0612 5439.6 15 197.0608 348562.4 999 209.0974 13307.2 38 223.0769 3860.4 11 241.0873 6929.4 19 253.0872 12481.4 35 //