ACCESSION: MSBNK-Athens_Univ-AU115006
RECORD_TITLE: Ketoprofen; LC-ESI-QTOF; MS2; CE: Ramp 20.0-30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.0-30.0 eV
AC$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 8.641 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$FOCUSED_ION: BASE_PEAK 255.1012
MS$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$SPLASH: splash10-0a4i-0490000000-9f0a385db2cd9eb3fd4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0344 C7H5O+ 1 105.0335 8.68
  106.0364 C6[13]CH5O+ 1 106.0374 -9.19
  121.0636 C8H9O+ 1 121.0648 -9.67
  131.0494 C9H7O+ 1 131.0491 2.25
  132.0516 C8[13]CH7O+ 1 132.053 -11.04
  149.0587 C9H9O2+ 1 149.0597 -6.85
  165.0695 C13H9+ 1 165.0699 -2.11
  166.0767 C13H10+ 1 166.0777 -6.22
  177.0545 C10H9O3+ 1 177.0546 -0.61
  178.0575 C9[13]CH9O3+ 1 178.0585 -5.94
  181.1009 C14H13+ 1 181.1012 -1.6
  191.0871 C15H11+ 1 191.0855 8.24
  194.0728 C14H10O+ 1 194.0726 0.85
  195.0752 C13[13]CH10O+ 1 195.0765 -7
  209.0966 C15H13O+ 1 209.0961 2.39
  210.1 C14[13]CH13O+ 1 210.1 0.06
  211.1034 C13[13]C2H13O+ 1 211.1033 0.29
  213.0383 C16H5O+ 1 213.0335 22.71
  255.1019 C16H15O3+ 1 255.1016 1.42
  256.1084 C15[13]CH15O3+ 1 256.1055 11.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  105.0344 6800 92
  106.0364 636 8
  121.0636 832 11
  131.0494 4028 54
  132.0516 492 6
  149.0587 536 7
  165.0695 400 5
  166.0767 524 7
  177.0545 19604 266
  178.0575 2168 29
  181.1009 680 9
  191.0871 824 11
  194.0728 8820 119
  195.0752 1560 21
  209.0966 73468 999
  210.1 10792 146
  211.1034 916 12
  213.0383 464 6
  255.1019 4116 55
  256.1084 736 10
//