Dataset

Sclareol; LC-ESI-QTOF; MS2; CE 20 ev; [M+Na]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00422 contains the MS2 mass spectrum of Sclareol with the InChIkey XVULBTBTFGYVRC-HHUCQEJWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
SMILES C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C
InChI Key XVULBTBTFGYVRC-HHUCQEJWSA-N
Molecular Formula C20H36O2
Exact Mass 308.272 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-BML00422
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:9053 chebi
    LMPR0104030010 lipidmaps
    UK6 rcsb_pdb
    CHEMBL294740 chembl
    873931 surechembl
    163263 pubchem
    B607NP0Q8Y fdasrs
    PD087201 probes_and_drugs
    KUGMOR CCDC
    228603 brenda
    36845 brenda
    UK6 pdbe
    Molport-009-765-555 molport
    The data in this table is sourced from UniChem at EBI.