ACCESSION: MSBNK-Athens_Univ-AU115004
RECORD_TITLE: Ketoprofen; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1150

CH$NAME: Ketoprofen
CH$NAME: 2-(3-benzoylphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄O₃
CH$EXACT_MASS: 254.0942943
CH$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$LINK: CHEMSPIDER 3693
CH$LINK: COMPTOX DTXSID6020771

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.651 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 255.101
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00kf-0900000000-b9f193771e258adb6aec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0639 C8H9O+ 1 121.0648 -7.22
  131.0489 C9H7O+ 1 131.0491 -1.9
  149.0589 C9H9O2+ 1 149.0597 -5.43
  165.0686 C13H9+ 1 165.0699 -7.69
  166.0759 C13H10+ 1 166.0777 -10.91
  167.0816 C12[13]CH10+ 1 167.0816 -0.11
  177.0528 C10H9O3+ 1 177.0546 -10.47
  179.0852 C14H11+ 1 179.0855 -2.03
  190.0753 C15H10+ 1 190.0777 -12.87
  191.0831 C15H11+ 1 191.0855 -12.6
  193.0639 C14H9O+ 1 193.0648 -4.56
  194.0719 C14H10O+ 1 194.0726 -3.92
  195.0759 C13[13]CH10O+ 1 195.0765 -2.95
  209.0953 C15H13O+ 1 209.0961 -3.85
  227.0176 C16H3O2+ 1 227.0128 21.31
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  121.0639 356 57
  131.0489 1400 225
  149.0589 360 58
  165.0686 2440 393
  166.0759 2312 372
  167.0816 428 68
  177.0528 1852 298
  179.0852 552 88
  190.0753 308 49
  191.0831 612 98
  193.0639 876 141
  194.0719 6200 999
  195.0759 692 111
  209.0953 664 106
  227.0176 320 51
//