Dataset

Rotenone

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00711 contains the MS2 mass spectrum of Rotenone with the InChIkey JUVIOZPCNVVQFO-HBGVWJBISA-N.

Chemical Info

InChI	InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
SMILES	CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
InChI Key	JUVIOZPCNVVQFO-HBGVWJBISA-N
Molecular Formula	C23H22O6
Exact Mass	394.142 g/mol

Data and Resources

RotenoneHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00711
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:24:07.097783
MetadataModified	2024-01-11T22:24:07.275752
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
LSM-5260	LINCS
03L9OT429T	FDA SRS
12679-58-2	ACToR
83-79-4	ACToR
PD002240	ProbesDrugs
60066336	NMRShiftDB
15223194	PubChem: Thomson Pharma
rotenone	Atlas
PAXWAN	CCDC
J108.000H	Nikkaji
MCULE-7287067191	Mcule
SCHEMBL42253	SureChEMBL
ZINC000003860715	ZINC
LMPK12060007	LipidMaps
DTXSID6021248	EPA CompTox Dashboard
MCULE-7415617623	Mcule
HY-B1756	MedChemExpress
970	PDBe
ROTENONE	rxnorm
50135527	BindingDB
DB11457	DrugBank
MTBLC28201	Metabolights
777	Brenda
6758	PubChem
CB6397762	ChemicalBook
HMDB0034436	Human Metabolome Database
C07593	KEGG Ligand
28201	ChEBI
CHEMBL429023	ChEMBL
510195	eMolecules
30157212	eMolecules
The data in this table is sourced from UniChem at EBI.