ACCESSION: MSBNK-Eawag-EA020506
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-2900000000-3f15ff6dad9be8084701
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0227 C4H3+ 1 51.0229 -4.24
  53.0385 C4H5+ 1 53.0386 -1.07
  77.0386 C6H5+ 1 77.0386 -0.22
  91.0543 C7H7+ 1 91.0542 1.35
  93.0699 C7H9+ 1 93.0699 0.14
  95.0492 C6H7O+ 1 95.0491 0.93
  103.0542 C8H7+ 1 103.0542 0.23
  105.0335 C7H5O+ 1 105.0335 -0.01
  105.0447 C6H5N2+ 1 105.0447 0.05
  121.0646 C8H9O+ 1 121.0648 -1.5
  131.0491 C9H7O+ 1 131.0491 -0.24
  131.0609 C8H7N2+ 1 131.0604 4.24
  165.0699 C13H9+ 1 165.0699 0.26
  166.0776 C13H10+ 1 166.0777 -0.79
  177.055 C10H9O3+ 1 177.0546 2.37
  194.0726 C14H10O+ 1 194.0726 -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
//