Dataset

Glycitein

This MassBank record with Accession MSBNK-BS-BS003690 contains the MS2 mass spectrum of Glycitein with the InChIkey DXYUAIFZCFRPTH-UHFFFAOYSA-N.

InChI	InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES	C(OC1=C(C(=C2C(=C1[H])C(=O)C(=C(O2)[H])C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])O[H])([H])([H])[H]
InChI Key	DXYUAIFZCFRPTH-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-BS003690
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:36:04.454094
MetadataModified	2024-01-11T12:36:04.617831
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HY-N0016	MedChemExpress
234048	Brenda
ZINC000005999205	ZINC
LMPK12050104	LipidMaps
DTXSID40193960	EPA CompTox Dashboard
SCHEMBL19720	SureChEMBL
50241530	BindingDB
J17.583H	Nikkaji
C14536	KEGG Ligand
2735801	eMolecules
13662	Brenda
MTBLC34778	Metabolights
CHEMBL513024	ChEMBL
164082	Brenda
CB7253674	ChemicalBook
LSM-45527	LINCS
MolPort-003-889-283	MolPort
HMDB0005781	Human Metabolome Database
5317750	PubChem
60030482	NMRShiftDB
PD015502	ProbesDrugs
14873132	PubChem: Thomson Pharma
34778	ChEBI
40957-83-3	ACToR
92M5F28TVF	FDA SRS
The data in this table is sourced from UniChem at EBI.