Dataset

Walleminone

This MassBank record with Accession MSBNK-AAFC-AC000282 contains the MS2 mass spectrum of Walleminone with the InChIkey NGQXJSTYWWTPOG-VGYDOTAVSA-N.

Chemical Info

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-AC000282
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:26:03.654263
MetadataModified 2024-01-11T09:26:03.821921
MetadataPublished 2017-07-07
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.