Dataset

Quercitrin

This MassBank record with Accession MSBNK-BS-BS003203 contains the MS2 mass spectrum of Quercitrin with the InChIkey OXGUCUVFOIWWQJ-HQBVPOQASA-N.

InChI	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
SMILES	C(C1(C(C(C(C(O1)(OC2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])C4=C(C(=C(C(=C4[H])[H])O[H])O[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H]
InChI Key	OXGUCUVFOIWWQJ-HQBVPOQASA-N
Molecular Formula	C21H20O11
Exact Mass	448.101 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-BS003203
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:12.533931
MetadataModified	2024-01-11T12:35:12.714289
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
12015661	PubChem: Drugs of the Future
C01750	KEGG Ligand
CHEMBL82242	ChEMBL
17558	ChEBI
531297	eMolecules
126474	Brenda
94892	Brenda
CB9300080	ChemicalBook
HMDB0033751	Human Metabolome Database
72192	Brenda
123577	Brenda
147258	Brenda
1936	Brenda
MTBLC17558	Metabolights
232574	Brenda
MCULE-7562123660	Mcule
DTXSID50200230	EPA CompTox Dashboard
50056315	BindingDB
ZINC000004175638	ZINC
HY-N0418	MedChemExpress
5280459	PubChem
60021620	NMRShiftDB
PD043877	ProbesDrugs
15129887	PubChem: Thomson Pharma
QCT	PDBe
2Y8906LC5P	FDA SRS
J1.578D	Nikkaji
254995	Brenda
SCHEMBL147092	SureChEMBL
SOWKUL	CCDC
The data in this table is sourced from UniChem at EBI.