Dataset

Mono-(2-ethyl-5-carboxypentyl) phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN115326 contains the MS2 mass spectrum of Mono-(2-ethyl-5-carboxypentyl) phthalate with the InChIkey XFGRNAPKLGXDGF-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)
SMILES CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
InChI Key XFGRNAPKLGXDGF-UHFFFAOYSA-N
Molecular Formula C16H20O6
Exact Mass 308.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN115326
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:35:27.473784
MetadataModified 2025-02-08T18:49:53.546971
MetadataPublished 2021-08-06
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
148386 PubChem
31593088 eMolecules
40809-41-4 ACToR
SCHEMBL15647174 SureChEMBL
HY-133675 MedChemExpress
J2.146.229B Nikkaji
132611 ChEBI
CB11389495 ChemicalBook
DTXSID20873152 EPA CompTox Dashboard
HMDB0094647 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.