Dataset

Ergometrinine

This MassBank record with Accession MSBNK-AAFC-AC000322 contains the MS2 mass spectrum of Ergometrinine with the InChIkey WVVSZNPYNCNODU-PLQHRBFRSA-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-PLQHRBFRSA-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-AC000322
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:17.644294
MetadataModified 2024-01-11T09:22:17.789911
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5486180 PubChem
60033982 NMRShiftDB
479-00-5 ACToR
15396744 PubChem: Thomson Pharma
J33.902D Nikkaji
SCHEMBL918411 SureChEMBL
5EXN22NGMW FDA SRS
SUZBUL CCDC
DTXSID90893241 EPA CompTox Dashboard
CHEMBL1555758 ChEMBL
The data in this table is sourced from UniChem at EBI.