Dataset

Hydrocerol A, 2-Hydroxy-1,2,3-propanetricarboxylic acid, Citretten, 2-Hydroxypropanetricarboxylic Acid, 2-hydroxypropane-1,2,3-tricarboxylic acid, citrate, Citro, Aciletten, Citric acid,Anhydrous, citr, Chemfill; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT200100 contains the MS2 mass spectrum of Hydrocerol A, 2-Hydroxy-1,2,3-propanetricarboxylic acid, Citretten, 2-Hydroxypropanetricarboxylic Acid, 2-hydroxypropane-1,2,3-tricarboxylic acid, citrate, Citro, Aciletten, Citric acid,Anhydrous, citr, Chemfill with the InChIkey KRKNYBCHXYNGOX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
SMILES C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI Key KRKNYBCHXYNGOX-UHFFFAOYSA-N
Molecular Formula C6H8O7
Exact Mass 192.123 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-PT200100
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MetadataPublished 2008-07-28
Related Molecule
  • 2-hydroxypropane-1,2,3-tricarboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB04272 drugbank
    CHEBI:30769 chebi
    CIT rcsb_pdb
    CHEMBL1261 chembl
    445486 surechembl
    475574 surechembl
    842 surechembl
    19782904 pubchem
    311 pubchem
    88113319 pubchem
    XF417D3PSL fdasrs
    2478 gtopdb
    PD008874 probes_and_drugs
    CITRAC CCDC
    110131 brenda
    131 brenda
    1714 brenda
    54493 brenda
    HMDB0000094 hmdb
    Molport-001-788-314 molport
    666 drugcentral
    14672 bindingdb
    The data in this table is sourced from UniChem at EBI.