Dataset

Rotenone; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00702 contains the MS2 mass spectrum of Rotenone with the InChIkey JUVIOZPCNVVQFO-HBGVWJBISA-N.

Chemical Information

molecular Image
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

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-BML00702
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Author
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MetadataPublished 2016-01-19
Related Molecule
  • (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
    • 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.