Dataset

Prunetin

This MassBank record with Accession MSBNK-BS-BS003052 contains the MS2 mass spectrum of Prunetin with the InChIkey KQMVAGISDHMXJJ-UHFFFAOYSA-N.

InChI	InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES	C(OC1=C(C(=C2C(=C1[H])OC(=C(C2=O)C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])O[H])[H])([H])([H])[H]
InChI Key	KQMVAGISDHMXJJ-UHFFFAOYSA-N
Molecular Formula	C16H12O5
Exact Mass	284.068 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003052
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:32.916526
MetadataModified	2024-01-11T12:35:33.118173
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000018847044	ZINC
50359990	BindingDB
LMPK12050353	LipidMaps
DTXSID3022530	EPA CompTox Dashboard
HY-N2597	MedChemExpress
16807	Brenda
MTBLC8600	Metabolights
164048	Brenda
HMDB0034127	Human Metabolome Database
CB0131757	ChemicalBook
6919	Guide to Pharmacology
J61.257J	Nikkaji
5281804	PubChem
60026584	NMRShiftDB
PD047330	ProbesDrugs
14799800	PubChem: Thomson Pharma
LSM-3283	LINCS
552-59-0	ACToR
SCHEMBL73420	SureChEMBL
1TG4H5H11J	FDA SRS
C10521	KEGG Ligand
8600	ChEBI
CHEMBL491174	ChEMBL
531157	eMolecules
The data in this table is sourced from UniChem at EBI.