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
Version
Author
Maintainer
Language
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
    SANTONIN rxnorm
    HY-B1761 MedChemExpress
    MCULE-4974199679 Mcule
    SANTONIN DailyMed
    LMPR0103190001 LipidMaps
    J6.172G Nikkaji
    DEPKAK CCDC
    DTXSID7045312 EPA CompTox Dashboard
    C02206 KEGG Ligand
    CHEMBL259254 ChEMBL
    16363 ChEBI
    santonin DailyMed
    CB2331234 ChemicalBook
    ZINC000003881689 ZINC
    MTBLC16363 Metabolights
    29736 Brenda
    16363 Rhea
    20028247 NMRShiftDB
    221071 PubChem
    PD002010 ProbesDrugs
    1VL8J38ERO FDA SRS
    16949429 PubChem: Thomson Pharma
    SCHEMBL1133565 SureChEMBL
    15122085 PubChem: Thomson Pharma
    LSM-6627 LINCS
    31266729 eMolecules
    29541962 eMolecules
    531409 eMolecules
    The data in this table is sourced from UniChem at EBI.