Dataset

ASPARAGINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P100202_F638 contains the MS2 mass spectrum of ASPARAGINE with the InChIkey DCXYFEDJOCDNAF-REOHCLBHSA-N.

Chemical Info

InChI	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
SMILES	N[C@@H](CC(N)=O)C(O)=O
InChI Key	DCXYFEDJOCDNAF-REOHCLBHSA-N
Molecular Formula	C4H8N2O3
Exact Mass	132.054 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P100202_F638
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:37.255668
MetadataModified	2024-01-11T09:30:37.440257
MetadataPublished	2021-12-13

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD010188	ProbesDrugs
6267	PubChem
60018671	NMRShiftDB
14747678	PubChem: Thomson Pharma
15119952	PubChem: Thomson Pharma
asn_L	Recon
32640-57-6	ACToR
4533	Guide to Pharmacology
6992089	PubChem
J9.178B	Nikkaji
SCHEMBL8827	SureChEMBL
MCULE-1868046141	Mcule
VIKKEG	CCDC
4126	DrugCentral
ZINC000001532556	ZINC
229565	Brenda
ASPARAGINE	DailyMed
41Q	PDBe
ASPARAGINE	clinicaltrials
HY-N0667	MedChemExpress
ASPARAGINE	rxnorm
HMDB0000168	Human Metabolome Database
5Z33R5TKO7	FDA SRS
58048	Rhea
CB4375647	ChemicalBook
181137	BindingDB
840	Brenda
DTXSID10883220	EPA CompTox Dashboard
asparagine	DailyMed
ASN	PDBe
1506	Brenda
266	Brenda
MTBLC17196	Metabolights
PA164776968	PharmGKB
MTBLC58048	Metabolights
2264	Brenda
136825	Brenda
C00152	KEGG Ligand
DB00174	DrugBank
17196	ChEBI
58048	ChEBI
CHEMBL58832	ChEMBL
478690	eMolecules
The data in this table is sourced from UniChem at EBI.