Dataset

alpha-Santonin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA003099 contains the MS2 mass spectrum of alpha-Santonin with the InChIkey XJHDMGJURBVLLE-BOCCBSBMSA-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/t8-,10-,13-,15-/m0/s1
SMILES C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
InChI Key XJHDMGJURBVLLE-BOCCBSBMSA-N
Molecular Formula C15H18O3
Exact Mass 246.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003099
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Author
Maintainer
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MetadataPublished 2020-02-22
Related Molecule
  • (3S,3aS,5aS,9bS)-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:16363 chebi
    LMPR0103190001 lipidmaps
    CHEMBL259254 chembl
    1133565 surechembl
    221071 pubchem
    1VL8J38ERO fdasrs
    PD002010 probes_and_drugs
    DEPKAK CCDC
    179624 brenda
    29736 brenda
    Molport-002-507-204 molport
    The data in this table is sourced from UniChem at EBI.