ACCESSION: MSBNK-Keio_Univ-KO008929
RECORD_TITLE: Diclofenac; LC-ESI-IT; MS3; m/z: 296/250; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO008928

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 1.00/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 296/250
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-0090000000-b6639a784a71394f7d48
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  113.1 23.00 1
  178.1 186.07 1
  188.0 53.41 1
  214.0 21940.24 77
  215.0 285194.19 999
  215.8 132.06 1
  216.4 13.48 1
  223.8 16.16 1
  229.2 41.69 1
  247.5 15.92 1
  250.0 728.99 3
//