Dataset

Acetyl-Tributyl-Citrate; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01075105 contains the MS2 mass spectrum of Acetyl-Tributyl-Citrate with the InChIkey QZCLKYGREBVARF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
SMILES CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
InChI Key QZCLKYGREBVARF-UHFFFAOYSA-N
Molecular Formula C20H34O8
Exact Mass 402.225 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-Eawag-EQ01075105
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MetadataPublished 2024-06-14
Related Molecule
  • tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:168067 chebi
    CHEMBL1904556 chembl
    23183 surechembl
    6505 pubchem
    0ZBX0N59RZ fdasrs
    PD202455 probes_and_drugs
    HMDB0034159 hmdb
    Molport-003-931-581 molport
    The data in this table is sourced from UniChem at EBI.