Dataset

Aspartame; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA277003 contains the MS2 mass spectrum of Aspartame with the InChIkey IAOZJIPTCAWIRG-QWRGUYRKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
SMILES COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
InChI Key IAOZJIPTCAWIRG-QWRGUYRKSA-N
Molecular Formula C14H18N2O5
Exact Mass 294.122 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-Eawag-EA277003
Version
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Maintainer
Language
MetadataPublished 2014-01-14
Related Molecule
  • (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB4345527 ChemicalBook
    102937 Brenda
    122363 Brenda
    7317 Brenda
    HMDB0001894 Human Metabolome Database
    161568 Brenda
    126767 Brenda
    SCHEMBL3636 SureChEMBL
    MCULE-8056607902 Mcule
    MCULE-7493691716 Mcule
    478847 eMolecules
    6992066 PubChem
    134601 PubChem
    PD000953 ProbesDrugs
    195544 ChEBI
    Z0H242BBR1 FDA SRS
    DB00168 DrugBank
    aspartame Selleck
    14873496 PubChem: Thomson Pharma
    14751449 PubChem: Thomson Pharma
    PME PDBe
    2877 ChEBI
    CHEMBL171679 ChEMBL
    ASPARTAME DailyMed
    50240005 BindingDB
    ASPARTAME rxnorm
    NUTRASWEET clinicaltrials
    SC-18862 clinicaltrials
    KETXIR CCDC
    HY-B0361 MedChemExpress
    DTXSID0020107 EPA CompTox Dashboard
    ZINC000001532132 ZINC
    J11.477D Nikkaji
    ASPARTAME clinicaltrials
    aspartame DailyMed
    The data in this table is sourced from UniChem at EBI.