ACCESSION: EA020507
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 3693
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -0.69
  77.0386 1 C6H5+ 77.0386 0.04
  79.0545 1 C6H7+ 79.0542 3.46
  81.0333 1 C5H5O+ 81.0335 -1.99
  91.0542 1 C7H7+ 91.0542 -0.18
  93.0698 1 C7H9+ 93.0699 -0.61
  95.0491 1 C6H7O+ 95.0491 -0.54
  103.0542 1 C8H7+ 103.0542 -0.36
  105.0334 1 C7H5O+ 105.0335 -0.49
  105.0447 1 C6H5N2+ 105.0447 -0.04
  121.0646 1 C8H9O+ 121.0648 -1.66
  131.0493 1 C9H7O+ 131.0491 0.83
  131.0609 1 C8H7N2+ 131.0604 4.24
  165.0698 1 C13H9+ 165.0699 -0.59
  166.0779 1 C13H10+ 166.0777 1.25
  177.055 1 C10H9O3+ 177.0546 1.92
  191.0864 1 C15H11+ 191.0855 4.73
  194.073 1 C14H10O+ 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
