Dataset

(3aR)-(+)-Sclareolide; ESI-QTOF; MS2; CE: 10; [M+H]+

This MassBank record with Accession MSBNK-EPA-ENTACT_AGILENT000055 contains the MS2 mass spectrum of (3aR)-(+)-Sclareolide with the InChIkey IMKJGXCIJJXALX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3
SMILES CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12
InChI Key IMKJGXCIJJXALX-UHFFFAOYSA-N
Molecular Formula C16H26O2
Exact Mass 250.193 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-EPA-ENTACT_AGILENT000055
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MetadataPublished 2023-05-02
Related Molecule
  • 3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1094480 surechembl
    61129 pubchem
    PD056318 probes_and_drugs
    BUNXAJ CCDC
    HMDB0035293 hmdb
    DTXSID50859489 comptox
    Molport-001-932-484 molport
    The data in this table is sourced from UniChem at EBI.