Dataset

Chrysoeriol

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01628 contains the MS2 mass spectrum of Chrysoeriol with the InChIkey SCZVLDHREVKTSH-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
SMILES	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
InChI Key	SCZVLDHREVKTSH-UHFFFAOYSA-N
Molecular Formula	C16H12O6
Exact Mass	300.063 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-BML01628
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:27:32.216477
MetadataModified	2024-01-11T22:27:32.425876
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C04293	KEGG Ligand
CHEMBL214321	ChEMBL
16514	ChEBI
1935781	eMolecules
60019848	NMRShiftDB
PD150718	ProbesDrugs
14974146	PubChem: Thomson Pharma
491-71-4	ACToR
DB17283	DrugBank
J90.397C	Nikkaji
SCHEMBL293757	SureChEMBL
5280666	PubChem
Q813145M20	FDA SRS
LMPK12110799	LipidMaps
DTXSID60197687	EPA CompTox Dashboard
50241084	BindingDB
HY-121471	MedChemExpress
4511	Brenda
MCULE-7873890076	Mcule
ZINC000000519621	ZINC
CB4480952	ChemicalBook
208497	Brenda
HMDB0030667	Human Metabolome Database
137251	Brenda
43510	Brenda
MTBLC16514	Metabolights
40187	Brenda
The data in this table is sourced from UniChem at EBI.