Dataset

ADIPIC ACID BUTYL ESTER

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP008070 contains the MS mass spectrum of ADIPIC ACID BUTYL ESTER with the InChIkey XTJFFFGAUHQWII-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
SMILES CCCCOC(=O)CCCCC(=O)OCCCC
InChI Key XTJFFFGAUHQWII-UHFFFAOYSA-N
Molecular Formula C14H26O4
Exact Mass 258.183 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP008070
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:55:42.758344
MetadataModified 2024-01-11T15:55:42.917854
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C14253 KEGG Ligand
496883 eMolecules
ZINC000003875751 ZINC
DTXSID2021866 EPA CompTox Dashboard
34686 ChEBI
DIBUTYL ADIPATE rxnorm
CB6324937 ChemicalBook
CHEMBL3188143 ChEMBL
HMDB0251172 Human Metabolome Database
J5.048B Nikkaji
MCULE-3976335995 Mcule
SCHEMBL43342 SureChEMBL
7784 PubChem
15441284 PubChem: Thomson Pharma
105-99-7 ACToR
F4K100DXP3 FDA SRS
The data in this table is sourced from UniChem at EBI.