Dataset

Senecionine; LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA003040 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=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
InChI Key HKODIGSRFALUTA-JTLQZVBZSA-N
Molecular Formula C18H25NO5
Exact Mass 335.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003040
Version
Author
Maintainer
Language
MetadataPublished 2020-02-22
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
    5280906 PubChem
    60026150 NMRShiftDB
    15372668 PubChem: Thomson Pharma
    130-01-8 ACToR
    SCHEMBL896098 SureChEMBL
    PD088548 ProbesDrugs
    485780 eMolecules
    BO6N1U5YG6 FDA SRS
    9685 Brenda
    MTBLC9107 Metabolights
    ZINC000095851257 ZINC
    CB6491042 ChemicalBook
    CHEMBL362153 ChEMBL
    9107 ChEBI
    BIVJAR CCDC
    HY-N2560 MedChemExpress
    50480301 BindingDB
    C06176 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.