Dataset

Diacetylmorphine (Heroin)

This MassBank record with Accession MSBNK-Waters-WA001027 contains the MS mass spectrum of Diacetylmorphine (Heroin) with the InChIkey GVGLGOZIDCSQPN-PVHGPHFFSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001027
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:49:55.217714
MetadataModified	2024-01-11T22:49:55.408575
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000004097183	ZINC
4412	DrugCentral
HEROIN	rxnorm
DTXSID6046761	EPA CompTox Dashboard
9082	Guide to Pharmacology
DIACETYLMORPHINE HYDROCHLORIDE	clinicaltrials
DIAMORPHINE	clinicaltrials
DIAMORPHINE HYDROCHLORIDE	clinicaltrials
DIACETYLMORPHINE	clinicaltrials
DACMOR	CCDC
J6.494G	Nikkaji
DB01452	DrugBank
CHEMBL459324	ChEMBL
27808	ChEBI
C06534	KEGG Ligand
5462328	PubChem
SCHEMBL35150	SureChEMBL
36758316	eMolecules
29538165	eMolecules
MTBLC27808	Metabolights
119279	Brenda
PA452619	PharmGKB
PD009489	ProbesDrugs
80004389	NMRShiftDB
70D95007SX	FDA SRS
14803926	PubChem: Thomson Pharma
561-27-3	ACToR
15375034	PubChem: Thomson Pharma
2078-90-2	ACToR
The data in this table is sourced from UniChem at EBI.