Dataset

Coralyne

This MassBank record with Accession MSBNK-RIKEN-PR300658 contains the MS2 mass spectrum of Coralyne with the InChIkey GOEJQGGEIVSVOK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1
SMILES COC1=CC2=CC3=[N+](C=CC4=CC(OC)=C(OC)C=C34)C(C)=C2C=C1OC
InChI Key GOEJQGGEIVSVOK-UHFFFAOYSA-N
Molecular Formula [C22H22NO4]+
Exact Mass 364.421 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300658
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:47:07.866594
MetadataModified 2025-02-09T18:32:11.942869
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1184668 ChEMBL
J313.908E Nikkaji
104157 ChEBI
23307 PubChem
PD053420 ProbesDrugs
15251326 PubChem: Thomson Pharma
SCHEMBL278878 SureChEMBL
LSM-15517 LINCS
MCULE-6104954627 Mcule
ZINC000000625876 ZINC
The data in this table is sourced from UniChem at EBI.