ACCESSION: MSBNK-Keio_Univ-KO002785
RECORD_TITLE: Diclofenac; LC-ESI-QQ; MS2; CE:50 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 296
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-2590000000-f9746f93eefd2c1420c4
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.100 153465.5 45
  59.000 49505.0 15
  64.900 64356.5 19
  68.900 34653.5 10
  72.300 24752.5 7
  88.200 39604.0 12
  90.000 54455.5 16
  92.700 153465.5 45
  95.300 89109.0 26
  96.200 138614.0 41
  109.300 64356.5 19
  121.000 435644.0 128
  149.300 1386140.0 408
  178.000 39604.0 12
  179.400 54455.5 16
  213.300 34653.5 10
  214.300 3391092.5 999
  215.400 29703.0 9
//