Dataset

Walleminone; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M-H2O+H]+

This MassBank record with Accession MSBNK-AAFC-AC000286 contains the MS2 mass spectrum of Walleminone with the InChIkey NGQXJSTYWWTPOG-VGYDOTAVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H24O3/c1-8-5-13(17)14(18)9(2)12(16)6-11-10(8)7-15(11,3)4/h9-11,13-14,17-18H,1,5-7H2,2-4H3/t9-,10+,11-,13-,14+/m1/s1
SMILES C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
InChI Key NGQXJSTYWWTPOG-VGYDOTAVSA-N
Molecular Formula C15H24O3
Exact Mass 252.173 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-AAFC-AC000286
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1R,4S,5S,6R,9R)-5,6-dihydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70114164 NMRShiftDB
    J1.025.646A Nikkaji
    15431312 PubChem
    ZINC000013483086 ZINC
    DTXSID40891792 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.