Dataset

Skimmianine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00007 contains the MS2 mass spectrum of Skimmianine with the InChIkey SLSIBLKBHNKZTB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
SMILES	COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
InChI Key	SLSIBLKBHNKZTB-UHFFFAOYSA-N
Molecular Formula	C14H13NO4
Exact Mass	259.084 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-Washington_State_Univ-BML00007
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:23:30.335938
MetadataModified	2024-01-11T22:23:30.518792
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C10740	KEGG Ligand
CHEMBL21396	ChEMBL
50486607	BindingDB
HY-N2081	MedChemExpress
9172	ChEBI
J4.887I	Nikkaji
SATNAC	CCDC
HMDB0258333	Human Metabolome Database
DTXSID90232116	EPA CompTox Dashboard
ZINC000000035525	ZINC
MCULE-8440641154	Mcule
6760	PubChem
10017689	NMRShiftDB
SCHEMBL893654	SureChEMBL
4E1KLC380B	FDA SRS
15367675	PubChem: Thomson Pharma
898044-50-3	ACToR
PD045673	ProbesDrugs
5255-76-5	ACToR
83-95-4	ACToR
LSM-2560	LINCS
MTBLC9172	Metabolights
709090	eMolecules
The data in this table is sourced from UniChem at EBI.