Dataset

DIETHYL MALONATE

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP004008 contains the MS mass spectrum of DIETHYL MALONATE with the InChIkey IYXGSMUGOJNHAZ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
SMILES	CCOC(=O)CC(=O)OCC
InChI Key	IYXGSMUGOJNHAZ-UHFFFAOYSA-N
Molecular Formula	C7H12O4
Exact Mass	160.074 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP004008
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:57:20.526258
MetadataModified	2024-01-11T15:57:20.681792
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL177114	ChEMBL
487298	eMolecules
53A58PA183	FDA SRS
7761	PubChem
PD124148	ProbesDrugs
105-53-3	ACToR
14772422	PubChem: Thomson Pharma
SCHEMBL8636	SureChEMBL
OKELIA	CCDC
10008697	NMRShiftDB
J3.234D	Nikkaji
MCULE-8243470790	Mcule
CB8852658	ChemicalBook
29940	Brenda
HMDB0029573	Human Metabolome Database
50502172	BindingDB
ZINC000001648281	ZINC
167785	ChEBI
DIETHYL MALONATE	rxnorm
DTXSID7021863	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.