Dataset

13-Episclareol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA00935 contains the MS2 mass spectrum of 13-Episclareol with the InChIkey XVULBTBTFGYVRC-FFADBYAMSA-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-/m1/s1
SMILES C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O
InChI Key XVULBTBTFGYVRC-FFADBYAMSA-N
Molecular Formula C20H36O2
Exact Mass 308.509 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA00935
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MetadataPublished 2018-04-04
Related Molecule
  • (1R,2R,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
    1245831 surechembl
    73114 pubchem
    The data in this table is sourced from UniChem at EBI.