Dataset

Seneciphylline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA003216 contains the MS2 mass spectrum of Seneciphylline 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=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O
InChI Key FCEVNJIUIMLVML-QPSVUOIXSA-N
Molecular Formula C18H23NO5
Exact Mass 333.158 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003216
Version
Author
Maintainer
Language
MetadataPublished 2020-02-22
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.