Dataset

beta-Alanine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

This MassBank record with Accession MSBNK-Keio_Univ-KO002081 contains the MS2 mass spectrum of beta-Alanine with the InChIkey UCMIRNVEIXFBKS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
SMILES NCCC(O)=O
InChI Key UCMIRNVEIXFBKS-UHFFFAOYSA-N
Molecular Formula C3H7NO2
Exact Mass 89.048 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Keio_Univ-KO002081
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 3-aminopropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    BALNIN CCDC
    1199 Brenda
    DTXSID0030823 EPA CompTox Dashboard
    HY-N0230 MedChemExpress
    BETA-ALANINE rxnorm
    J4.070C Nikkaji
    50000102 BindingDB
    57966 ChEBI
    CHEMBL297569 ChEMBL
    16958 ChEBI
    2365 Guide to Pharmacology
    BAL PDBe
    C00099 KEGG Ligand
    DB03107 DrugBank
    4755801 PubChem
    PD007378 ProbesDrugs
    SCHEMBL23829722 SureChEMBL
    11P2JDE17B FDA SRS
    15339064 PubChem: Thomson Pharma
    107-95-9 ACToR
    28854-76-4 ACToR
    ala_B Recon
    476066 eMolecules
    MTBLC57966 Metabolights
    MTBLC16958 Metabolights
    145296 Brenda
    203114 Brenda
    494 Brenda
    92730 Brenda
    ZINC000004658555 ZINC
    HMDB0000056 Human Metabolome Database
    182618 Brenda
    57966 Rhea
    CB0711205 ChemicalBook
    207597 Brenda
    16830 Brenda
    239 PubChem
    10016956 NMRShiftDB
    SCHEMBL21500 SureChEMBL
    MCULE-1344289084 Mcule
    The data in this table is sourced from UniChem at EBI.