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
    DB00921 drugbank
    CHEBI:3216 chebi
    15821 surechembl
    644073 pubchem
    40D3SCR4GZ fdasrs
    PD009640 probes_and_drugs
    BOCYAV CCDC
    HMDB0015057 hmdb
    434 drugcentral
    50026603 bindingdb
    The data in this table is sourced from UniChem at EBI.