Dataset

Senecionine

This MassBank record with Accession MSBNK-Fiocruz-FIO00237 contains the MS2 mass spectrum of Senecionine with the InChIkey HKODIGSRFALUTA-JTLQZVBZSA-N.

Chemical Info

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 CC=C(C3)C(=O)O[C@H](C1)[C@@]([H])(C(COC(=O)[C@](C)(O)[C@H](C)3)=2)N(CC2)C1
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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00237
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:42:22.720188
MetadataModified 2024-01-11T16:42:22.907551
MetadataPublished 2016-01-19
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
BO6N1U5YG6 FDA SRS
HY-N2560 MedChemExpress
BIVJAR CCDC
50480301 BindingDB
ZINC000095851257 ZINC
C06176 KEGG Ligand
MTBLC9107 Metabolights
9685 Brenda
CB6491042 ChemicalBook
CHEMBL362153 ChEMBL
9107 ChEBI
485780 eMolecules
The data in this table is sourced from UniChem at EBI.