Dataset

Azoxystrobin

This MassBank record with Accession MSBNK-Athens_Univ-AU324503 contains the MS2 mass spectrum of Azoxystrobin with the InChIkey WFDXOXNFNRHQEC-GHRIWEEISA-N.

Chemical Info

InChI	InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
SMILES	CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
InChI Key	WFDXOXNFNRHQEC-GHRIWEEISA-N
Molecular Formula	C22H17N3O5
Exact Mass	403.117 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU324503
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:48:34.949062
MetadataModified	2024-01-11T09:48:35.106865
MetadataPublished	2015-12-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB07401	DrugBank
CHEMBL230001	ChEMBL
AZO	PDBe
C18558	KEGG Ligand
510994	eMolecules
ZINC000013827839	ZINC
HY-B0849	MedChemExpress
50487147	BindingDB
DTXSID0032520	EPA CompTox Dashboard
25430	Brenda
CB2189631	ChemicalBook
3034285	PubChem
PD005287	ProbesDrugs
15966336	PubChem: Thomson Pharma
NYH7Y08IPM	FDA SRS
131860-33-8	ACToR
40909	ChEBI
WINTIX	CCDC
SCHEMBL18823	SureChEMBL
J588.357A	Nikkaji
The data in this table is sourced from UniChem at EBI.