Dataset

Tri-n-hexyl trimellitate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN111601 contains the MS2 mass spectrum of Tri-n-hexyl trimellitate with the InChIkey MXHBQKVKHGQWRB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H42O6/c1-4-7-10-13-18-31-25(28)22-16-17-23(26(29)32-19-14-11-8-5-2)24(21-22)27(30)33-20-15-12-9-6-3/h16-17,21H,4-15,18-20H2,1-3H3
SMILES CCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCC)C(=O)OCCCCCC
InChI Key MXHBQKVKHGQWRB-UHFFFAOYSA-N
Molecular Formula C27H42O6
Exact Mass 462.298 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN111601
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:02.670135
MetadataModified 2024-01-11T09:31:02.835087
MetadataPublished 2021-08-02
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
719442 eMolecules
14907119 PubChem: Thomson Pharma
1528-49-0 ACToR
155503-31-4 ACToR
ZINC000004291203 ZINC
J167.553B Nikkaji
CB9233687 ChemicalBook
DTXSID4052681 EPA CompTox Dashboard
SCHEMBL444272 SureChEMBL
73718 PubChem
The data in this table is sourced from UniChem at EBI.