Dataset

Buprenorphine; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA000946 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-WA000946
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
    50177494 bindingdb
    50177495 bindingdb
    50177499 bindingdb
    50177503 bindingdb
    50177504 bindingdb
    50177510 bindingdb
    50177523 bindingdb
    50177527 bindingdb
    50201844 bindingdb
    50201851 bindingdb
    50201852 bindingdb
    50201853 bindingdb
    50202728 bindingdb
    50202737 bindingdb
    50202740 bindingdb
    50208503 bindingdb
    50208504 bindingdb
    50208520 bindingdb
    50208680 bindingdb
    50208741 bindingdb
    50211542 bindingdb
    50211546 bindingdb
    50211547 bindingdb
    50211559 bindingdb
    50211567 bindingdb
    50211603 bindingdb
    50211604 bindingdb
    50224617 bindingdb
    50224666 bindingdb
    50224678 bindingdb
    50224690 bindingdb
    50302898 bindingdb
    50446519 bindingdb
    51132770 bindingdb
    434 drugcentral
    The data in this table is sourced from UniChem at EBI.