ACCESSION: MSBNK-Keio_Univ-KO000666
RECORD_TITLE: Diclofenac; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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: KEGG C01690
CH$LINK: NIKKAJI J8.557J
CH$LINK: PUBCHEM SID:4831
CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6022923

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 294
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-1490000000-f1c9ca0a1b924dba188e
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  68.300 118812.0 186
  118.900 49505.0 77
  125.200 212871.5 333
  151.800 9901.0 15
  178.600 24752.5 39
  250.200 638614.5 999
  261.600 29703.0 46
//