Dataset

Nevadensin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003640 contains the MS2 mass spectrum of Nevadensin with the InChIkey KRFBMPVGAYGGJE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
SMILES C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC([H])([H])[H])O[H])OC([H])([H])[H])O[H])[H])[H])[H])([H])([H])[H]
InChI Key KRFBMPVGAYGGJE-UHFFFAOYSA-N
Molecular Formula C18H16O7
Exact Mass 344.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003640
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB5254480 ChemicalBook
    ZINC000000898952 ZINC
    MTBLC7545 Metabolights
    160921 PubChem
    60025333 NMRShiftDB
    14977067 PubChem: Thomson Pharma
    10176-66-6 ACToR
    SCHEMBL2178589 SureChEMBL
    PD056580 ProbesDrugs
    5756746 eMolecules
    CHEMBL312073 ChEMBL
    12012728 PubChem: Drugs of the Future
    C10111 KEGG Ligand
    HY-N1377 MedChemExpress
    7545 ChEBI
    MCULE-7781663184 Mcule
    DTXSID40144174 EPA CompTox Dashboard
    LMPK12111442 LipidMaps
    J94.491B Nikkaji
    HMDB0255572 Human Metabolome Database
    84985 BindingDB
    CB61376759 ChemicalBook
    The data in this table is sourced from UniChem at EBI.