Dataset

Phenylethylmalonamide

This MassBank record with Accession MSBNK-Eawag-EQ01154108 contains the MS2 mass spectrum of Phenylethylmalonamide with the InChIkey JFZHPFOXAAIUMB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)
SMILES	CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N
InChI Key	JFZHPFOXAAIUMB-UHFFFAOYSA-N
Molecular Formula	C11H14N2O2
Exact Mass	206.106 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01154108
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:54:55.980792
MetadataModified	2025-02-09T09:54:56.175954
MetadataPublished	2024-05-08

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL249467	ChEMBL
C07499	KEGG Ligand
8097	ChEBI
67CFD7341W	FDA SRS
HMDB0245113	Human Metabolome Database
DTXSID3025885	EPA CompTox Dashboard
J125.795A	Nikkaji
MCULE-5438826634	Mcule
CB3122121	ChemicalBook
717362	eMolecules
ZINC000000406972	ZINC
20208758	NMRShiftDB
23611	PubChem
PD160373	ProbesDrugs
7206-76-0	ACToR
15018087	PubChem: Thomson Pharma
80866-90-6	ACToR
SCHEMBL341785	SureChEMBL
80147-40-6	ACToR
The data in this table is sourced from UniChem at EBI.