Dataset

Fusaric acid; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000891 contains the MS2 mass spectrum of Fusaric acid with the InChIkey DGMPVYSXXIOGJY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
SMILES CCCCC1=CN=C(C=C1)C(=O)O
InChI Key DGMPVYSXXIOGJY-UHFFFAOYSA-N
Molecular Formula C10H13NO2
Exact Mass 179.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000891
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MetadataPublished 2017-07-07
Related Molecule
  • 5-butylpyridine-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL24510 ChEMBL
    C10146 KEGG Ligand
    WIPXAY CCDC
    HMDB0252556 Human Metabolome Database
    J12.987I Nikkaji
    ZINC000001531682 ZINC
    DTXSID5023085 EPA CompTox Dashboard
    5199 ChEBI
    MCULE-2488661517 Mcule
    HY-128483 MedChemExpress
    224590 Brenda
    50000439 BindingDB
    CB4689029 ChemicalBook
    513892 eMolecules
    CQV PDBe
    20128770 NMRShiftDB
    3442 PubChem
    PD002714 ProbesDrugs
    JWJ963070N FDA SRS
    15219650 PubChem: Thomson Pharma
    536-69-6 ACToR
    SCHEMBL178006 SureChEMBL
    LSM-3944 LINCS
    The data in this table is sourced from UniChem at EBI.