ACCESSION: MSBNK-Eawag-EA020512
RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-2900000000-e94235cda691beca3668
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  77.0386 C6H5+ 1 77.0386 0.3
  79.0543 C6H7+ 1 79.0542 0.42
  81.0335 C5H5O+ 1 81.0335 -0.26
  91.0543 C7H7+ 1 91.0542 0.48
  93.0699 C7H9+ 1 93.0699 -0.07
  95.0491 C6H7O+ 1 95.0491 -0.33
  103.0542 C8H7+ 1 103.0542 0.13
  105.0335 C7H5O+ 1 105.0335 0.27
  105.0445 C6H5N2+ 1 105.0447 -1.76
  121.0647 C8H9O+ 1 121.0648 -1.17
  131.0491 C9H7O+ 1 131.0491 -0.47
  131.0603 C8H7N2+ 1 131.0604 -0.19
  165.0691 C13H9+ 1 165.0699 -4.58
  166.0778 C13H10+ 1 166.0777 0.29
  177.0547 C10H9O3+ 1 177.0546 0.56
  177.0657 C9H9N2O2+ 1 177.0659 -0.98
  191.0854 C15H11+ 1 191.0855 -0.93
  194.0726 C14H10O+ 1 194.0726 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
//