Dataset

Tonalide

This MassBank record with Accession MSBNK-Eawag-EQ00025105 contains the MS2 mass spectrum of Tonalide with the InChIkey DNRJTBAOUJJKDY-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
SMILES CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
InChI Key DNRJTBAOUJJKDY-UHFFFAOYSA-N
Molecular Formula C18H26O
Exact Mass 258.198 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-Eawag-EQ00025105
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:12:33.385591
MetadataModified 2025-02-09T10:12:33.589531
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-5128561438 Mcule
596227 eMolecules
89440 PubChem
14798911 PubChem: Thomson Pharma
SCHEMBL110818 SureChEMBL
21195-77-7 ACToR
1506-02-1 ACToR
131433-13-1 ACToR
21145-77-7 ACToR
DTXSID7041544 EPA CompTox Dashboard
88666 ChEBI
360Q8Z01IP FDA SRS
ACETYL HEXAMETHYL TETRALIN rxnorm
CHEMBL3184267 ChEMBL
J16.863G Nikkaji
196810 Brenda
HMDB0061860 Human Metabolome Database
60995 Brenda
CB0222240 ChemicalBook
CB2222239 ChemicalBook
The data in this table is sourced from UniChem at EBI.