Dataset

Senecionine

This MassBank record with Accession MSBNK-Fiocruz-FIO00236 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-FIO00236
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:07.370287
MetadataModified 2025-02-09T13:15:37.011420
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
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.