Dataset

Achilleaic acid, cis-Aconitic Acid, cis-Propene-1,2,3-tricarboxylic acid, cis-1,2,3-Propenetricarboxylic Acid, cis-aconitate, cis-Oxaloacetic acid; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS065704 contains the MS2 mass spectrum of Achilleaic acid, cis-Aconitic Acid, cis-Propene-1,2,3-tricarboxylic acid, cis-1,2,3-Propenetricarboxylic Acid, cis-aconitate, cis-Oxaloacetic acid with the InChIkey GTZCVFVGUGFEME-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)
SMILES C(C(=CC(=O)O)C(=O)O)C(=O)O
InChI Key GTZCVFVGUGFEME-UHFFFAOYSA-N
Molecular Formula C6H6O6
Exact Mass 174.108 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS065704
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MetadataPublished 2009-02-09
Related Molecule
  • prop-1-ene-1,2,3-tricarboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    135795 Brenda
    MCULE-2952775308 Mcule
    309 PubChem
    PD014354 ProbesDrugs
    22211 ChEBI
    HMDB0247961 Human Metabolome Database
    CB5928806 ChemicalBook
    DTXSID9060102 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.