ACCESSION: EA020512
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; 75%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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 0.3
  79.0543 1 C6H7+ 79.0542 0.42
  81.0335 1 C5H5O+ 81.0335 -0.26
  91.0543 1 C7H7+ 91.0542 0.48
  93.0699 1 C7H9+ 93.0699 -0.07
  95.0491 1 C6H7O+ 95.0491 -0.33
  103.0542 1 C8H7+ 103.0542 0.13
  105.0335 1 C7H5O+ 105.0335 0.27
  105.0445 1 C6H5N2+ 105.0447 -1.76
  121.0647 1 C8H9O+ 121.0648 -1.17
  131.0491 1 C9H7O+ 131.0491 -0.47
  131.0603 1 C8H7N2+ 131.0604 -0.19
  165.0691 1 C13H9+ 165.0699 -4.58
  166.0778 1 C13H10+ 166.0777 0.29
  177.0547 1 C10H9O3+ 177.0546 0.56
  177.0657 1 C9H9N2O2+ 177.0659 -0.98
  191.0854 1 C15H11+ 191.0855 -0.93
  194.0726 1 C14H10O+ 194.0726 0.02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0385 15465.3 42
  77.0386 98810.5 271
  79.0543 2936 8
  81.0335 1898 5
  91.0543 4279.3 11
  93.0699 11332.8 31
  95.0491 9760.4 26
  103.0542 43998.3 120
  105.0335 363826.6 999
  105.0445 31735 87
  121.0647 6778.7 18
  131.0491 14986.5 41
  131.0603 5374.3 14
  165.0691 5515.8 15
  166.0778 8346 22
  177.0547 19506.7 53
  177.0657 7657.1 21
  191.0854 2675 7
  194.0726 34421.3 94
