ACCESSION: MSBNK-Eawag-EA020505
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-ffa78d310365a0a9dd0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.57
  77.0386 C6H5+ 1 77.0386 0.3
  93.0697 C7H9+ 1 93.0699 -2.11
  95.0494 C6H7O+ 1 95.0491 2.62
  103.0543 C8H7+ 1 103.0542 0.91
  105.0336 C7H5O+ 1 105.0335 0.75
  121.0648 C8H9O+ 1 121.0648 -0.34
  131.0493 C9H7O+ 1 131.0491 0.83
  131.0609 C8H7N2+ 1 131.0604 4.24
  149.0599 C9H9O2+ 1 149.0597 1.64
  165.07 C13H9+ 1 165.0699 0.69
  166.0781 C13H10+ 1 166.0777 2.34
  177.055 C10H9O3+ 1 177.0546 1.92
  181.1008 C14H13+ 1 181.1012 -2.08
  191.0848 C15H11+ 1 191.0855 -3.86
  194.0727 C14H10O+ 1 194.0726 0.38
  209.0961 C15H13O+ 1 209.0961 -0.05
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0387 8089.8 10
  77.0386 74184.6 99
  93.0697 6042.1 8
  95.0494 7320.8 9
  103.0543 36417 48
  105.0336 743013.9 999
  121.0648 9775.9 13
  131.0493 44960.7 60
  131.0609 3848.7 5
  149.0599 5053.9 6
  165.07 4530.1 6
  166.0781 6154.1 8
  177.055 118153.6 158
  181.1008 7356.1 9
  191.0848 6065.6 8
  194.0727 90189.1 121
  209.0961 110151.5 148
//