Dataset

Deoxyvasicinone; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301143 contains the MS2 mass spectrum of Deoxyvasicinone with the InChIkey VARHXCYGZKSOOO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2
SMILES O=C1N2CCCC2=NC2=CC=CC=C12
InChI Key VARHXCYGZKSOOO-UHFFFAOYSA-N
Molecular Formula C11H10N2O
Exact Mass 186.214 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-RIKEN-PR301143
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C10659 KEGG Ligand
    CHEMBL456881 ChEMBL
    4435 ChEBI
    DTXSID90201049 EPA CompTox Dashboard
    50244216 BindingDB
    J324.098C Nikkaji
    TEFGEQ CCDC
    ZINC000000226366 ZINC
    CB41392612 ChemicalBook
    1102738 eMolecules
    68261 PubChem
    15291700 PubChem: Thomson Pharma
    530-53-0 ACToR
    SCHEMBL864139 SureChEMBL
    70636 Brenda
    30100626 NMRShiftDB
    MCULE-8877508828 Mcule
    The data in this table is sourced from UniChem at EBI.