Dataset

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

This MassBank record with Accession MSBNK-BS-BS003131 contains the MS2 mass spectrum of Lupulone with the InChIkey WPVSVIXDXMNGGN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3
SMILES CC(C)CC(=O)C1=C(C(C(=O)C(=C1O)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O
InChI Key WPVSVIXDXMNGGN-UHFFFAOYSA-N
Molecular Formula C26H38O4
Exact Mass 414.277 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-BS003131
Version
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • nfdi4chem-mol56237(Unknown Molecule)
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C10706 KEGG Ligand
    CHEMBL480267 ChEMBL
    J5.920J Nikkaji
    CB8136556 ChemicalBook
    15254531 PubChem: Thomson Pharma
    SCHEMBL2431439 SureChEMBL
    468-28-0 ACToR
    60081338 NMRShiftDB
    PD069520 ProbesDrugs
    B7425USG94 FDA SRS
    533542 eMolecules
    ZINC000100050208 ZINC
    DTXSID00875553 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.