Dataset

Methysergide

This MassBank record with Accession MSBNK-Waters-WA001399 contains the MS mass spectrum of Methysergide with the InChIkey KPJZHOPZRAFDTN-YZVOILCLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15-,19+/m0/s1
SMILES CCC(CO)NC(=O)C(C4)C=C(c31)C([H])(N(C)4)Cc(c2)c(c(ccc3)n(C)2)1
InChI Key KPJZHOPZRAFDTN-YZVOILCLSA-N
Molecular Formula C21H27N3O2
Exact Mass 353.210 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-Waters-WA001399
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:26.942196
MetadataModified 2024-01-11T22:49:27.122473
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000053267869 ZINC
6604697 PubChem
CHEMBL1397576 ChEMBL
The data in this table is sourced from UniChem at EBI.