Dataset

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

This MassBank record with Accession MSBNK-NaToxAq-NA000616 contains the MS2 mass spectrum of Senecionine with the InChIkey HKODIGSRFALUTA-JTLQZVBZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H25NO5/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/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
SMILES C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChI Key HKODIGSRFALUTA-JTLQZVBZSA-N
Molecular Formula C18H25NO5
Exact Mass 335.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA000616
Version
Author
Maintainer
Language
MetadataPublished 2019-02-28
Related Molecule
  • (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-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
    CHEBI:9107 chebi
    CHEMBL362153 chembl
    896098 surechembl
    5280906 pubchem
    PD088548 probes_and_drugs
    BIVJAR CCDC
    184857 brenda
    9685 brenda
    BO6N1U5YG6 fdasrs
    DTXSID40871615 comptox
    Molport-003-927-243 molport
    50480301 bindingdb
    The data in this table is sourced from UniChem at EBI.