Dataset

Diisononyl phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN112509 contains the MS2 mass spectrum of Diisononyl phthalate with the InChIkey HBGGXOJOCNVPFY-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChI Key HBGGXOJOCNVPFY-UHFFFAOYSA-N
Molecular Formula C26H42O4
Exact Mass 418.308 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-AN112509
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:34:12.521904
MetadataModified 2025-02-08T18:47:02.522749
MetadataPublished 2021-08-02
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL21592 SureChEMBL
MCULE-4536480907 Mcule
590836 PubChem
DTXSID60860420 EPA CompTox Dashboard
CB5769423 ChemicalBook
CB5452848 ChemicalBook
155299 Brenda
4010KIX4CK FDA SRS
ZINC000004538442 ZINC
14806880 PubChem: Thomson Pharma
28553-12-0 ACToR
502663 eMolecules
HMDB0251352 Human Metabolome Database
J668.748B Nikkaji
C15221 KEGG Ligand
CHEMBL1905899 ChEMBL
35459 ChEBI
The data in this table is sourced from UniChem at EBI.