Dataset

Diisodecyl phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN112611 contains the MS2 mass spectrum of Diisodecyl phthalate with the InChIkey ZVFDTKUVRCTHQE-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C28H46O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
SMILES	CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
InChI Key	ZVFDTKUVRCTHQE-UHFFFAOYSA-N
Molecular Formula	C28H46O4
Exact Mass	446.340 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN112611
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:54.682698
MetadataModified	2024-01-11T09:30:54.857522
MetadataPublished	2021-08-02

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB7716845	ChemicalBook
221952	Brenda
CB0716846	ChemicalBook
147021	Brenda
ZINC000004655189	ZINC
DTXSID50274032	EPA CompTox Dashboard
34709	ChEBI
33599	PubChem
105009-98-1	ACToR
26761-40-0	ACToR
14783976	PubChem: Thomson Pharma
WF93T741QI	FDA SRS
89-16-7	ACToR
70102980	NMRShiftDB
CHEMBL3183266	ChEMBL
HMDB0251351	Human Metabolome Database
J3.799K	Nikkaji
SCHEMBL22307	SureChEMBL
C14578	KEGG Ligand
530943	eMolecules
The data in this table is sourced from UniChem at EBI.