Dataset

Monocrotaline

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81705 contains the MS mass spectrum of Monocrotaline with the InChIkey QVCMHGGNRFRMAD-XFGHUUIASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
SMILES C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O
InChI Key QVCMHGGNRFRMAD-XFGHUUIASA-N
Molecular Formula C16H23NO6
Exact Mass 325.153 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81705
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:22:38.213171
MetadataModified 2024-01-11T22:22:38.405484
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
9415 PubChem
PD001333 ProbesDrugs
monocrotaline Atlas
14801630 PubChem: Thomson Pharma
LSM-6637 LINCS
315-22-0 ACToR
73077K8HYV FDA SRS
J107.104A Nikkaji
MONCRO CCDC
SCHEMBL164486 SureChEMBL
MTBLC6980 Metabolights
CHEMBL521035 ChEMBL
ZINC000053195720 ZINC
CB4361934 ChemicalBook
HY-N0750 MedChemExpress
50480309 BindingDB
DTXSID9020902 EPA CompTox Dashboard
C10350 KEGG Ligand
6980 ChEBI
494260 eMolecules
The data in this table is sourced from UniChem at EBI.