MassBank Record: KO002785

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Diclofenac; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID6022923
CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N
CH$LINK: KEGG C01690
CH$LINK: NIKKAJI J8.557J
CH$LINK: PUBCHEM SID:4831

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.
  57.1 153466.0 45.0
  59.0 49505.0 15.0
  64.9 64356.5 19.0
  68.9 34653.5 10.0
  72.3 24752.5 7.0
  88.2 39604.0 12.0
  90.0 54455.5 16.0
  92.7 153466.0 45.0
  95.3 89109.0 26.0
  96.2 138614.0 41.0
  109.3 64356.5 19.0
  121.0 435644.0 128.0
  149.3 1386140.0 408.0
  178.0 39604.0 12.0
  179.4 54455.5 16.0
  213.3 34653.5 10.0
  214.3 3391090.0 999.0
  215.4 29703.0 9.0
//