Dataset

Ergometrine

This MassBank record with Accession MSBNK-AAFC-AC000315 contains the MS2 mass spectrum of Ergometrine with the InChIkey WVVSZNPYNCNODU-XTQGRXLLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
SMILES C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
InChI Key WVVSZNPYNCNODU-XTQGRXLLSA-N
Molecular Formula C19H23N3O2
Exact Mass 325.179 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-AAFC-AC000315
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:42.601495
MetadataModified 2024-01-11T09:22:42.756991
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL119443 ChEMBL
C07543 KEGG Ligand
DB01253 DrugBank
4822 ChEBI
6855936 eMolecules
50390991 BindingDB
ERGONOVINE MALEATE rxnorm
ERGONOVINE rxnorm
ERGONOVINE MALEATE clinicaltrials
1042 DrugCentral
ERGOMETRINE clinicaltrials
ERGOMETRINE MALEATE clinicaltrials
ERGONOVINE clinicaltrials
DTXSID8046323 EPA CompTox Dashboard
ERGOTRATE MALEATE clinicaltrials
MTBLC4822 Metabolights
PA449487 PharmGKB
HMDB0015383 Human Metabolome Database
443884 PubChem
ZINC000053174604 ZINC
60033976 NMRShiftDB
PD009935 ProbesDrugs
WH41D8433D FDA SRS
15025041 PubChem: Thomson Pharma
11002-48-5 ACToR
60-79-7 ACToR
148 Guide to Pharmacology
J4.806B Nikkaji
NUYHUK CCDC
SCHEMBL78181 SureChEMBL
The data in this table is sourced from UniChem at EBI.