Dataset

Butyryl trihexyl citrate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111503 contains the MS2 mass spectrum of Butyryl trihexyl citrate with the InChIkey GWVUTNGDMGTPFE-UHFFFAOYSA-N.

Chemical Info

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

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN111503
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:32:02.368433
MetadataModified 2024-01-11T09:32:02.563594
MetadataPublished 2021-08-02
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB9236936 ChemicalBook
ZINC000031425125 ZINC
J862.297C Nikkaji
SCHEMBL317321 SureChEMBL
HMDB0247498 Human Metabolome Database
CHEMBL3185537 ChEMBL
M4974DI70C FDA SRS
82469-79-2 ACToR
15308062 PubChem: Thomson Pharma
133914 PubChem
DTXSID0047535 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.