Dataset

Santonin; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82141 contains the MS mass spectrum of Santonin with the InChIkey XJHDMGJURBVLLE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3
SMILES CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
InChI Key XJHDMGJURBVLLE-UHFFFAOYSA-N
Molecular Formula C15H18O3
Exact Mass 246.126 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-Washington_State_Univ-BML82141
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:181343 chebi
    CHEMBL226231 chembl
    707621 surechembl
    5156 pubchem
    12448 gtopdb
    PD014682 probes_and_drugs
    DEPKAK CCDC
    Molport-003-351-312 molport
    The data in this table is sourced from UniChem at EBI.