Dataset

Diacetylmorphine (Heroin); LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU153303 contains the MS2 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)Oc1ccc2c3c1O[C@@H]4[C@]35CCN([C@H](C2)[C@@H]5C=C[C@@H]4OC(=O)C)C
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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU153303
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Maintainer
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MetadataPublished 2016-02-22
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
    DIACETYLMORPHINE clinicaltrials
    DIAMORPHINE HYDROCHLORIDE clinicaltrials
    DIAMORPHINE clinicaltrials
    DIACETYLMORPHINE HYDROCHLORIDE clinicaltrials
    9082 Guide to Pharmacology
    DTXSID6046761 EPA CompTox Dashboard
    4412 DrugCentral
    J6.494G Nikkaji
    DACMOR CCDC
    HEROIN rxnorm
    DB01452 DrugBank
    CHEMBL459324 ChEMBL
    27808 ChEBI
    C06534 KEGG Ligand
    ZINC000004097183 ZINC
    119279 Brenda
    MTBLC27808 Metabolights
    PA452619 PharmGKB
    SCHEMBL35150 SureChEMBL
    5462328 PubChem
    PD009489 ProbesDrugs
    80004389 NMRShiftDB
    14803926 PubChem: Thomson Pharma
    2078-90-2 ACToR
    561-27-3 ACToR
    15375034 PubChem: Thomson Pharma
    70D95007SX FDA SRS
    36758316 eMolecules
    29538165 eMolecules
    The data in this table is sourced from UniChem at EBI.