Dataset

Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111504 contains the MS2 mass spectrum of Butyryl trihexyl citrate with the InChIkey GWVUTNGDMGTPFE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H50O8/c1-5-9-12-15-19-33-25(30)22-28(36-24(29)18-8-4,27(32)35-21-17-14-11-7-3)23-26(31)34-20-16-13-10-6-2/h5-23H2,1-4H3
SMILES CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC
InChI Key GWVUTNGDMGTPFE-UHFFFAOYSA-N
Molecular Formula C28H50O8
Exact Mass 514.351 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN111504
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MetadataPublished 2021-08-02
Related Molecule
  • trihexyl 2-butanoyloxypropane-1,2,3-tricarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3185537 chembl
    317321 surechembl
    133914 pubchem
    M4974DI70C fdasrs
    HMDB0247498 hmdb
    Molport-047-587-070 molport
    The data in this table is sourced from UniChem at EBI.