MassBank Record: UF408601



 Ketoprofen; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF408601
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 55; 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
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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: splash10-0a4i-0910000000-03f114a8dcdd26a59b2c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.21 91.0544 C7H7+ 1 91.0542 1.39 93.07 C7H9+ 1 93.0699 1.13 95.0492 C6H7O+ 1 95.0491 0.5 103.0544 C8H7+ 1 103.0542 1.42 105.0335 C7H5O+ 1 105.0335 0.18 121.0649 C8H9O+ 1 121.0648 1.15 131.0492 C9H7O+ 1 131.0491 0.75 149.0599 C9H9O2+ 1 149.0597 1.28 165.0702 C13H9+ 1 165.0699 1.84 166.0779 C13H10+ 1 166.0777 1.07 177.0548 C10H9O3+ 1 177.0546 0.85 177.066 C9H9N2O2+ 1 177.0659 0.83 191.0857 C15H11+ 1 191.0855 0.89 194.0728 C14H10O+ 1 194.0726 1 209.0963 C15H13O+ 1 209.0961 0.88 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 77.0386 99865 81 91.0544 3085.7 2 93.07 8385.2 6 95.0492 8077.8 6 103.0544 40084.1 32 105.0335 1226220.5 999 121.0649 9976.4 8 131.0492 73565 59 149.0599 6038.9 4 165.0702 3190.2 2 166.0779 9541.2 7 177.0548 225758 183 177.066 35409.7 28 191.0857 9071 7 194.0728 150530.8 122 209.0963 332210.9 270 //