Dataset

Cocaethylene

This MassBank record with Accession MSBNK-Waters-WA000670 contains the MS mass spectrum of Cocaethylene with the InChIkey NMPOSNRHZIWLLL-XUWVNRHRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
SMILES CCOC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
InChI Key NMPOSNRHZIWLLL-XUWVNRHRSA-N
Molecular Formula C18H23NO4
Exact Mass 317.163 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-WA000670
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:31:31.673931
MetadataModified 2025-02-09T20:20:06.508620
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
644006 PubChem
J442.912E Nikkaji
CB3705852 ChemicalBook
ZINC000004214983 ZINC
174315 ChEBI
DEDNOS CCDC
J21.586D Nikkaji
DTXSID20873213 EPA CompTox Dashboard
SCHEMBL25282 SureChEMBL
529-38-4 ACToR
FJO3071W5Y FDA SRS
PD126689 ProbesDrugs
The data in this table is sourced from UniChem at EBI.