Dataset

Diacetylmorphine (Heroin); LC-ESI-Q; MS; POS; 75 V

This MassBank record with Accession MSBNK-Waters-WA001028 contains the MS mass spectrum of Diacetylmorphine (Heroin) with the InChIkey GVGLGOZIDCSQPN-PVHGPHFFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
SMILES CC(=O)Oc(c5)c(O4)c(c(c5)1)C(C2)(C34)C([H])(C=CC(OC(C)=O)3)C(N(C)C2)C1
InChI Key GVGLGOZIDCSQPN-PVHGPHFFSA-N
Molecular Formula C21H23NO5
Exact Mass 369.158 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-WA001028
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01452 drugbank
    CHEBI:27808 chebi
    CHEMBL459324 chembl
    29631710 surechembl
    35150 surechembl
    5462328 pubchem
    70D95007SX fdasrs
    PD009489 probes_and_drugs
    DACMOR CCDC
    119279 brenda
    DTXSID6046761 comptox
    NCT00268814 clinicaltrials
    NCT01174927 clinicaltrials
    NCT01447212 clinicaltrials
    NCT04458545 clinicaltrials
    4412 drugcentral
    The data in this table is sourced from UniChem at EBI.