Dataset

Koninginin A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000166 contains the MS2 mass spectrum of Koninginin A with the InChIkey GBDGOAVPCDIMFE-SBOZNWLOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-9-7-11-12(17)8-10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-/m0/s1
SMILES CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O
InChI Key GBDGOAVPCDIMFE-SBOZNWLOSA-N
Molecular Formula C16H28O4
Exact Mass 284.199 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000166
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (1S,2R,5S,6S,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    LUYLEW CCDC
    J2.167.302A Nikkaji
    CHEMBL512855 ChEMBL
    10934979 PubChem
    15987151 PubChem: Thomson Pharma
    70005753 NMRShiftDB
    ZINC000034573291 ZINC
    DTXSID60891815 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.