ACCESSION: MSBNK-CASMI_2016-SM856202
RECORD_TITLE: Ketoprofen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8562

CH$NAME: Ketoprofen
CH$NAME: 2-(3-benzoylphenyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄O₃
CH$EXACT_MASS: 254.09429
CH$SMILES: CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.810 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 255.1011
MS$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 2.3.1

PK$SPLASH: splash10-0a4i-0890000000-abbc4b713cf8dac1afc9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.4
  53.0388 C4H5+ 1 53.0386 3.62
  77.0385 C6H5+ 1 77.0386 -0.97
  79.0542 C6H7+ 1 79.0542 0.24
  81.0335 C5H5O+ 1 81.0335 0
  91.054 C7H7+ 1 91.0542 -2.1
  93.0698 C7H9+ 1 93.0699 -1.19
  94.0412 C6H6O+ 1 94.0413 -0.77
  95.0491 C6H7O+ 1 95.0491 -0.93
  103.0541 C8H7+ 1 103.0542 -0.84
  105.0334 C7H5O+ 1 105.0335 -0.97
  107.049 C7H7O+ 1 107.0491 -1.58
  121.0647 C8H9O+ 1 121.0648 -0.52
  131.049 C9H7O+ 1 131.0491 -0.97
  149.0593 C9H9O2+ 1 149.0597 -2.53
  165.0696 C13H9+ 1 165.0699 -1.75
  166.0774 C13H10+ 1 166.0777 -1.72
  177.0545 C10H9O3+ 1 177.0546 -0.81
  179.0853 C14H11+ 1 179.0855 -1.09
  181.1009 C14H13+ 1 181.1012 -1.54
  191.0853 C15H11+ 1 191.0855 -1.44
  194.0725 C14H10O+ 1 194.0726 -0.6
  209.0959 C15H13O+ 1 209.0961 -0.83
  255.1013 C16H15O3+ 1 255.1016 -0.89
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  51.023 207473.4 2
  53.0388 275312.8 3
  77.0385 2371316.8 33
  79.0542 146332.2 2
  81.0335 159933.1 2
  91.054 176312.4 2
  93.0698 514278.4 7
  94.0412 271444.6 3
  95.0491 3788985.5 52
  103.0541 2548343.8 35
  105.0334 68080400 951
  107.049 95468.8 1
  121.0647 899906.8 12
  131.049 3147703.2 44
  149.0593 165715.3 2
  165.0696 254052.2 3
  166.0774 371677.1 5
  177.0545 9068017 126
  179.0853 73863.9 1
  181.1009 364251.9 5
  191.0853 347867.2 4
  194.0725 6695585 93
  209.0959 71452656 999
  255.1013 24129352 337
//