Dataset

Tributyl acetylcitrate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111306 contains the MS2 mass spectrum of Tributyl acetylcitrate with the InChIkey QZCLKYGREBVARF-UHFFFAOYSA-N.

Chemical Info

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
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN111306
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:03.069268
MetadataModified 2024-01-11T09:31:03.226914
MetadataPublished 2021-08-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1904556 ChEMBL
503665 eMolecules
6505 PubChem
0ZBX0N59RZ FDA SRS
825629-31-0 ACToR
37070-91-0 ACToR
77-90-7 ACToR
14903754 PubChem: Thomson Pharma
SCHEMBL23183 SureChEMBL
J47.372C Nikkaji
DTXSID2026446 EPA CompTox Dashboard
ZINC000003875493 ZINC
168067 ChEBI
ACETYLTRIBUTYL CITRATE rxnorm
HMDB0034159 Human Metabolome Database
CB0408022 ChemicalBook
The data in this table is sourced from UniChem at EBI.