Dataset

Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-HBM4EU-HB004091 contains the MS2 mass spectrum of Diacetoxyscirpenol with the InChIkey AUGQEEXBDZWUJY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3
SMILES CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI Key AUGQEEXBDZWUJY-UHFFFAOYSA-N
Molecular Formula C19H26O7
Exact Mass 366.168 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-HBM4EU-HB004091
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Author
Maintainer
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MetadataPublished 2021-10-11
Related Molecule
  • (11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:181805 chebi
    CHEMBL2002916 chembl
    289702 surechembl
    422111 pubchem
    PD072924 probes_and_drugs
    HMDB0035104 hmdb
    The data in this table is sourced from UniChem at EBI.