Dataset

N-ACETYLASPARTATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+

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 Information

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P101206_FB57
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MetadataPublished 2021-12-23
Related Molecule
  • (2S)-2-acetamidobutanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C01042 KEGG Ligand
    CHEMBL1162494 ChEMBL
    21547 ChEBI
    242205 Brenda
    ACETYL ASPARTIC ACID rxnorm
    KKD PDBe
    HY-113524 MedChemExpress
    CEBDAS CCDC
    J62.824G Nikkaji
    240120 Brenda
    50344958 BindingDB
    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
    474645 eMolecules
    124123 Brenda
    10718 Brenda
    HMDB0000812 Human Metabolome Database
    DTXSID40897219 EPA CompTox Dashboard
    CB8151825 ChemicalBook
    ZINC000002446417 ZINC
    57232 Brenda
    48047 Brenda
    14237 Brenda
    2276 Brenda
    133974 Brenda
    6263 Brenda
    MTBLC21547 Metabolights
    20395 Brenda
    SCHEMBL37946 SureChEMBL
    The data in this table is sourced from UniChem at EBI.