Dataset

Bis(2-ethylhexyl) phthalate

This MassBank record with Accession MSBNK-Athens_Univ-AU501301 contains the MS2 mass spectrum of Bis(2-ethylhexyl) phthalate with the InChIkey BJQHLKABXJIVAM-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
SMILES	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
InChI Key	BJQHLKABXJIVAM-UHFFFAOYSA-N
Molecular Formula	C24H38O4
Exact Mass	390.277 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU501301
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:50:23.556757
MetadataModified	2025-02-08T19:03:59.389282
MetadataPublished	2021-04-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DTXSID5020607	EPA CompTox Dashboard
HY-B1945	MedChemExpress
HMDB0249243	Human Metabolome Database
J2.909B	Nikkaji
C42K0PH13C	FDA SRS
MCULE-4692716107	Mcule
13233	Brenda
17747	ChEBI
CHEMBL1242017	ChEMBL
C03690	KEGG Ligand
PD015649	ProbesDrugs
109630-52-6	ACToR
117-81-7	ACToR
8343	PubChem
82208-43-3	ACToR
15079029	PubChem: Thomson Pharma
15495-94-0	ACToR
497092	eMolecules
10607	Brenda
110827	Brenda
143590	Brenda
2679	Brenda
166794	Brenda
17747	Rhea
110834	Brenda
118862	Brenda
SCHEMBL20271	SureChEMBL
20097543	NMRShiftDB
The data in this table is sourced from UniChem at EBI.