Dataset

N-ACETYLASPARTATE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P101206_FB57 contains the MS2 mass spectrum of N-ACETYLASPARTATE with the InChIkey OTCCIMWXFLJLIA-BYPYZUCNSA-N.

Chemical Info

InChI	InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
SMILES	CC(=O)N[C@@H](CC(O)=O)C(O)=O
InChI Key	OTCCIMWXFLJLIA-BYPYZUCNSA-N
Molecular Formula	C6H9NO5
Exact Mass	175.048 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_P101206_FB57
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:39.005263
MetadataModified	2024-01-11T09:29:39.179732
MetadataPublished	2021-12-23

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
21547	ChEBI
C01042	KEGG Ligand
CHEMBL1162494	ChEMBL
474645	eMolecules
CEBDAS	CCDC
J62.824G	Nikkaji
SCHEMBL37946	SureChEMBL
65065	PubChem
60020726	NMRShiftDB
PD001229	ProbesDrugs
445Y04YIWR	FDA SRS
16557293	PubChem: Thomson Pharma
997-55-7	ACToR
16069292	PubChem: Thomson Pharma
2545-40-6	ACToR
50344958	BindingDB
240120	Brenda
KKD	PDBe
ACETYL ASPARTIC ACID	rxnorm
ZINC000002446417	ZINC
242205	Brenda
HY-113524	MedChemExpress
48047	Brenda
14237	Brenda
2276	Brenda
133974	Brenda
57232	Brenda
6263	Brenda
20395	Brenda
MTBLC21547	Metabolights
10718	Brenda
124123	Brenda
HMDB0000812	Human Metabolome Database
DTXSID40897219	EPA CompTox Dashboard
CB8151825	ChemicalBook
The data in this table is sourced from UniChem at EBI.