ACCESSION: EA020506
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  51.0227 1 C4H3+ 51.0229 -4.24
  53.0385 1 C4H5+ 53.0386 -1.07
  77.0386 1 C6H5+ 77.0386 -0.22
  91.0543 1 C7H7+ 91.0542 1.35
  93.0699 1 C7H9+ 93.0699 0.14
  95.0492 1 C6H7O+ 95.0491 0.93
  103.0542 1 C8H7+ 103.0542 0.23
  105.0335 1 C7H5O+ 105.0335 -0.01
  105.0447 1 C6H5N2+ 105.0447 0.05
  121.0646 1 C8H9O+ 121.0648 -1.5
  131.0491 1 C9H7O+ 131.0491 -0.24
  131.0609 1 C8H7N2+ 131.0604 4.24
  165.0699 1 C13H9+ 165.0699 0.26
  166.0776 1 C13H10+ 166.0777 -0.79
  177.055 1 C10H9O3+ 177.0546 2.37
  194.0726 1 C14H10O+ 194.0726 -0.08
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0227 2925.7 5
  53.0385 18341.1 34
  77.0386 160284.2 301
  91.0543 8850.4 16
  93.0699 17853 33
  95.0492 17268.5 32
  103.0542 80052.8 150
  105.0335 530461.4 999
  105.0447 51347.6 96
  121.0646 10131.8 19
  131.0491 29411.4 55
  131.0609 5044.8 9
  165.0699 9434 17
  166.0776 14071.5 26
  177.055 35558.5 66
  194.0726 57670.7 108
