Dataset

Acetyl-Tributyl-Citrate

This MassBank record with Accession MSBNK-Eawag-EQ01075107 contains the MS2 mass spectrum of Acetyl-Tributyl-Citrate 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 https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01075107
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:54:05.375996
MetadataModified 2025-02-09T09:54:05.553427
MetadataPublished 2024-06-14
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1904556 ChEMBL
DTXSID2026446 EPA CompTox Dashboard
168067 ChEBI
ACETYLTRIBUTYL CITRATE rxnorm
J47.372C Nikkaji
HMDB0034159 Human Metabolome Database
6505 PubChem
0ZBX0N59RZ FDA SRS
825629-31-0 ACToR
37070-91-0 ACToR
77-90-7 ACToR
14903754 PubChem: Thomson Pharma
503665 eMolecules
SCHEMBL23183 SureChEMBL
ZINC000003875493 ZINC
CB0408022 ChemicalBook
The data in this table is sourced from UniChem at EBI.