Dataset

Kaempferide

This MassBank record with Accession MSBNK-BS-BS003220 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-BS003220
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:16.153108
MetadataModified	2024-01-11T12:34:16.330274
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
5281666	PubChem
60022383	NMRShiftDB
15443836	PubChem: Thomson Pharma
491-54-3	ACToR
PD012582	ProbesDrugs
CB0387974	ChemicalBook
56862	Brenda
13699	Brenda
124053	Brenda
MTBLC6099	Metabolights
111079	Brenda
HMDB0037441	Human Metabolome Database
MolPort-000-165-394	MolPort
30766	Brenda
172825	Brenda
136804	Brenda
172909	Brenda
LMPK12110563	LipidMaps
DTXSID9034155	EPA CompTox Dashboard
MCULE-9836342232	Mcule
HY-15449	MedChemExpress
ZINC000006411540	ZINC
508XL61MPD	FDA SRS
J13.293D	Nikkaji
SCHEMBL426774	SureChEMBL
50084978	BindingDB
The data in this table is sourced from UniChem at EBI.