ACCESSION: MSBNK-UFZ-WANA017405070APH
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Ketoprofen
CH$NAME: 2-(3-benzoylphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄O₃
CH$EXACT_MASS: 254.094294308
CH$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 22161-81-5
CH$LINK: CHEBI 6128
CH$LINK: KEGG D00132
CH$LINK: PUBCHEM CID:3825
CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3693
CH$LINK: COMPTOX DTXSID6020771

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.667 min

MS$FOCUSED_ION: BASE_PEAK 255.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6192519
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 3.11.2

PK$SPLASH: splash10-0a4i-0390000000-4de74cb08d2ccf3597a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -1.43
  105.0335 C7H5O+ 1 105.0335 -0.14
  131.0492 C9H7O+ 1 131.0491 0.32
  177.0547 C10H9O3+ 1 177.0546 0.24
  194.0731 C14H10O+ 1 194.0726 2.36
  209.096 C15H13O+ 1 209.0961 -0.21
  255.1015 C16H15O3+ 1 255.1016 -0.31
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0385 14999.1 4
  105.0335 1136352.5 354
  131.0492 8591.9 2
  177.0547 295608.9 92
  194.0731 25677.3 8
  209.096 3202962 999
  255.1015 840158.9 262
//