Dataset

Butyryl trihexyl citrate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M+Na]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111515 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-AN111515
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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
    133914 PubChem
    82469-79-2 ACToR
    15308062 PubChem: Thomson Pharma
    M4974DI70C FDA SRS
    ZINC000031425125 ZINC
    SCHEMBL317321 SureChEMBL
    DTXSID0047535 EPA CompTox Dashboard
    CHEMBL3185537 ChEMBL
    HMDB0247498 Human Metabolome Database
    CB9236936 ChemicalBook
    J862.297C Nikkaji
    The data in this table is sourced from UniChem at EBI.