Dataset

Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000124 contains the MS2 mass spectrum of Diacetoxyscirpenol with the InChIkey AUGQEEXBDZWUJY-ZLJUKNTDSA-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/t13-,14-,15-,16-,17-,18-,19-/m1/s1
SMILES CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI Key AUGQEEXBDZWUJY-ZLJUKNTDSA-N
Molecular Formula C19H26O7
Exact Mass 366.168 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-AC000124
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(1S,2R,7R,9R,10R,11S,12R)-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
    C09662 KEGG Ligand
    CB1332926 ChemicalBook
    SCHEMBL16444688 SureChEMBL
    4478 ChEBI
    ZINC000004098261 ZINC
    MTBLC4478 Metabolights
    91518 PubChem
    CHEMBL2005379 ChEMBL
    109547-11-7 ACToR
    60066076 NMRShiftDB
    PD063329 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.