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MassBank Record: KO002784

Diclofenac; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002784
RECORD_TITLE: Diclofenac; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03dj-1590000000-fbe48d026f4e8bbc143f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.400 400990.5 62
  68.900 69307.0 11
  73.600 54455.5 8
  81.000 54455.5 8
  84.100 9901.0 2
  87.100 44554.5 7
  88.900 44554.5 7
  90.200 44554.5 7
  95.900 198020.0 31
  97.300 34653.5 5
  102.500 14851.5 2
  104.900 19802.0 3
  107.000 34653.5 5
  109.200 128713.0 20
  117.300 29703.0 5
  121.000 183168.5 28
  125.900 44554.5 7
  131.100 14851.5 2
  134.200 24752.5 4
  149.300 4361390.5 675
  170.100 39604.0 6
  180.100 163366.5 25
  211.500 14851.5 2
  214.200 6450501.5 999
  215.200 1500001.5 232
//

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