MassBank Record: UF408602



 Ketoprofen; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF408602
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4086

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(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$LINK: CHEMSPIDER 3693
AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 23.842 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-ez00000000-456c7673c9f0423e5676 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.01 91.0543 C7H7+ 1 91.0542 0.71 93.0699 C7H9+ 1 93.0699 0.63 95.0492 C6H7O+ 1 95.0491 0.42 103.0543 C8H7+ 1 103.0542 0.68 105.0335 C7H5O+ 1 105.0335 0.03 121.0649 C8H9O+ 1 121.0648 0.96 131.0492 C9H7O+ 1 131.0491 0.75 149.0599 C9H9O2+ 1 149.0597 1.48 165.0701 C13H9+ 1 165.0699 1.19 166.0779 C13H10+ 1 166.0777 1.25 177.0548 C10H9O3+ 1 177.0546 0.94 177.0661 C9H9N2O2+ 1 177.0659 1.52 191.0857 C15H11+ 1 191.0855 0.73 194.0728 C14H10O+ 1 194.0726 0.92 209.0965 C15H13O+ 1 209.0961 2.12 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 77.0386 496396.2 515 91.0543 25951.4 26 93.0699 31393 32 95.0492 54943.5 57 103.0543 194452.5 201 105.0335 962440.6 999 121.0649 23589.2 24 131.0492 58055.8 60 149.0599 5886.3 6 165.0701 36876 38 166.0779 28409.7 29 177.0548 40163.3 41 177.0661 19656.7 20 191.0857 8119.2 8 194.0728 101001.5 104 209.0965 5085.8 5 //