Dataset

Buprenorphine; LC-ESI-Q; MS; POS; 90 V

This MassBank record with Accession MSBNK-Waters-WA000944 contains the MS mass spectrum of Buprenorphine with the InChIkey RMRJXGBAOAMLHD-IHFGGWKQSA-N.

Chemical Information

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-WA000944
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
    • 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
    BOCYAV CCDC
    DTXSID2022705 EPA CompTox Dashboard
    434 DrugCentral
    ZINC000001319780 ZINC
    1670 Guide to Pharmacology
    50026603 BindingDB
    PD009640 ProbesDrugs
    40D3SCR4GZ FDA SRS
    14760737 PubChem: Thomson Pharma
    52485-79-7 ACToR
    644073 PubChem
    HMDB0015057 Human Metabolome Database
    MTBLC3216 Metabolights
    SCHEMBL15821 SureChEMBL
    The data in this table is sourced from UniChem at EBI.