Dataset

Senecionine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA000536 contains the MS2 mass spectrum of Senecionine N-oxide with the InChIkey PLGBHVNNYDZWGZ-GPUZEBNTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
SMILES C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
InChI Key PLGBHVNNYDZWGZ-GPUZEBNTSA-N
Molecular Formula C18H25NO6
Exact Mass 351.168 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-NA000536
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Maintainer
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MetadataPublished 2019-02-28
Related Molecule
  • (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-14-oxido-2,9-dioxa-14-azoniatricyclo[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:52070 chebi
    CHEMBL471683 chembl
    27241391 surechembl
    5380876 pubchem
    PD127134 probes_and_drugs
    184693 brenda
    33659 brenda
    DTXSID901016615 comptox
    Molport-046-153-831 molport
    The data in this table is sourced from UniChem at EBI.