ACCESSION: MSBNK-Eawag-EA020507
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 205

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(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O
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 22071-15-4
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 277.0843
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a6r-5900000000-0e2bf00920a7e1627e89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  77.0386 C6H5+ 1 77.0386 0.04
  79.0545 C6H7+ 1 79.0542 3.46
  81.0333 C5H5O+ 1 81.0335 -1.99
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0698 C7H9+ 1 93.0699 -0.61
  95.0491 C6H7O+ 1 95.0491 -0.54
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0334 C7H5O+ 1 105.0335 -0.49
  105.0447 C6H5N2+ 1 105.0447 -0.04
  121.0646 C8H9O+ 1 121.0648 -1.66
  131.0493 C9H7O+ 1 131.0491 0.83
  131.0609 C8H7N2+ 1 131.0604 4.24
  165.0698 C13H9+ 1 165.0699 -0.59
  166.0779 C13H10+ 1 166.0777 1.25
  177.055 C10H9O3+ 1 177.0546 1.92
  191.0864 C15H11+ 1 191.0855 4.73
  194.073 C14H10O+ 1 194.0726 2.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0385 23051.9 80
  77.0386 235991.1 824
  79.0545 5166.4 18
  81.0333 4265.2 14
  91.0542 17201.9 60
  93.0698 13092.1 45
  95.0491 31988.3 111
  103.0542 89501.9 312
  105.0334 285827.3 999
  105.0447 79659.8 278
  121.0646 7059.6 24
  131.0493 11712.2 40
  131.0609 6346 22
  165.0698 24354.9 85
  166.0779 7522.1 26
  177.055 6981.2 24
  191.0864 3178.3 11
  194.073 19530.7 68
//