Dataset

Rotenone

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82101 contains the MS 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

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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-BML82101
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:22:56.230656
MetadataModified	2025-02-09T20:07:18.102683
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
510195	eMolecules
30157212	eMolecules
ZINC000003860715	ZINC
CB6397762	ChemicalBook
DB11457	DrugBank
HMDB0034436	Human Metabolome Database
777	Brenda
MTBLC28201	Metabolights
MCULE-7287067191	Mcule
SCHEMBL42253	SureChEMBL
J108.000H	Nikkaji
PAXWAN	CCDC
LMPK12060007	LipidMaps
DTXSID6021248	EPA CompTox Dashboard
HY-B1756	MedChemExpress
970	PDBe
50135527	BindingDB
ROTENONE	rxnorm
MCULE-7415617623	Mcule
6758	PubChem
C07593	KEGG Ligand
28201	ChEBI
CHEMBL429023	ChEMBL
The data in this table is sourced from UniChem at EBI.