Dataset

Kaempferide

This MassBank record with Accession MSBNK-BS-BS003218 contains the MS2 mass spectrum of Kaempferide with the InChIkey SQFSKOYWJBQGKQ-UHFFFAOYSA-N.

InChI	InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
SMILES	C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])[H])([H])([H])[H]
InChI Key	SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Molecular Formula	C16H12O6
Exact Mass	300.063 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-BS003218
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:36:03.635923
MetadataModified	2024-01-11T12:36:03.831699
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL40919	ChEMBL
C10098	KEGG Ligand
6099	ChEBI
4368580	eMolecules
ZINC000006411540	ZINC
50084978	BindingDB
HY-15449	MedChemExpress
LMPK12110563	LipidMaps
MCULE-9836342232	Mcule
DTXSID9034155	EPA CompTox Dashboard
30766	Brenda
136804	Brenda
172909	Brenda
MTBLC6099	Metabolights
124053	Brenda
13699	Brenda
111079	Brenda
CB0387974	ChemicalBook
56862	Brenda
HMDB0037441	Human Metabolome Database
172825	Brenda
J13.293D	Nikkaji
SCHEMBL426774	SureChEMBL
508XL61MPD	FDA SRS
5281666	PubChem
60022383	NMRShiftDB
PD012582	ProbesDrugs
15443836	PubChem: Thomson Pharma
491-54-3	ACToR
The data in this table is sourced from UniChem at EBI.