Dataset

Seneciphyllin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301197 contains the MS2 mass spectrum of Seneciphyllin with the InChIkey FCEVNJIUIMLVML-QPSVUOIXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
SMILES C\C=C1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChI Key FCEVNJIUIMLVML-QPSVUOIXSA-N
Molecular Formula C18H23NO5
Exact Mass 333.384 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301197
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL523911 ChEMBL
    C10391 KEGG Ligand
    DTXSID8026016 EPA CompTox Dashboard
    LSM-42953 LINCS
    9108 ChEBI
    HY-N1282 MedChemExpress
    CB0103055 ChemicalBook
    50480273 BindingDB
    MTBLC9108 Metabolights
    ZINC000095627757 ZINC
    SCHEMBL177867 SureChEMBL
    5281750 PubChem
    60068827 NMRShiftDB
    15397292 PubChem: Thomson Pharma
    0ZYZ9L5454 FDA SRS
    480-81-9 ACToR
    PD053434 ProbesDrugs
    1936001 eMolecules
    The data in this table is sourced from UniChem at EBI.