Dataset

Santonin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00232 contains the MS2 mass spectrum of 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 O=C(C=3)C(C)=C([C@](C)(C3)2)[C@]([H])(O1)[C@]([H])(CC2)C(C)C(=O)1
InChI Key XJHDMGJURBVLLE-BOCCBSBMSA-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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00232
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Maintainer
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MetadataPublished 2016-01-19
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.