Dataset

Buprenorphine

This MassBank record with Accession MSBNK-Waters-WA000945 contains the MS mass spectrum of Buprenorphine with the InChIkey RMRJXGBAOAMLHD-IHFGGWKQSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
SMILES C(C(C)(C)C)(C)(O)C(C(OC)16)CC(C473)(C(Cc(c5)c4c(OC67)c(O)c5)N(CC3)CC(C2)C2)CC1
InChI Key RMRJXGBAOAMLHD-IHFGGWKQSA-N
Molecular Formula C29H41NO4
Exact Mass 467.304 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-WA000945
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:50:19.428717
MetadataModified 2024-01-11T22:50:19.581623
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL560511 ChEMBL
DB00921 DrugBank
C08007 KEGG Ligand
3216 ChEBI
434 DrugCentral
ZINC000001319780 ZINC
DTXSID2022705 EPA CompTox Dashboard
HMDB0015057 Human Metabolome Database
MTBLC3216 Metabolights
50026603 BindingDB
1670 Guide to Pharmacology
SCHEMBL15821 SureChEMBL
BOCYAV CCDC
PD009640 ProbesDrugs
40D3SCR4GZ FDA SRS
14760737 PubChem: Thomson Pharma
52485-79-7 ACToR
644073 PubChem
The data in this table is sourced from UniChem at EBI.