ACCESSION: MSBNK-Keio_Univ-KO008928
RECORD_TITLE: Diclofenac; LC-ESI-IT; MS2; m/z: 296; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D128

CH$NAME: Diclofenac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₁Cl₂NO₂
CH$EXACT_MASS: 295.01668
CH$SMILES: OC(=O)Cc(c2)c(ccc2)Nc(c(Cl)1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
CH$LINK: CAS 15307-86-5
CH$LINK: CHEBI 4507
CH$LINK: KEGG C01690
CH$LINK: NIKKAJI J8.557J
CH$LINK: PUBCHEM 4831
CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022923

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 296
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0fb9-0090000000-ea3b07d4dee166a8e13a
PK$ANNOTATION: m/z struct. num formula mass
  250.0 1 1 C13H10Cl2N 250.01903
  278.0 1 1 C14H10Cl2NO 278.01394
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  72.8 84.47 1
  97.0 17.81 1
  117.2 99.96 1
  118.1 87.42 1
  123.1 81.79 1
  149.1 174.24 1
  161.1 134.74 1
  172.9 707.37 1
  187.2 491.31 1
  199.1 19.54 1
  207.1 133.62 1
  214.0 9543.80 14
  215.1 98209.54 144
  217.2 27.83 1
  219.1 28.64 1
  225.1 108.05 1
  229.9 60.49 1
  232.0 140.62 1
  233.3 360.06 1
  236.2 121.99 1
  243.3 33.15 1
  249.2 4248.61 6
  250.0 382374.09 559
  250.9 499.44 1
  252.1 100.86 1
  266.0 46.30 1
  277.2 4011.53 6
  278.0 683666.11 999
  278.9 5710.40 8
  279.7 629.55 1
  280.5 261.50 1
  281.4 335.54 1
  283.2 22.37 1
  284.9 29.73 1
  289.4 101.64 1
  295.1 177.96 1
  296.1 40.78 1
  298.1 284.53 1
  340.4 166.61 1
  347.1 86.00 1
//