Dataset

Mono(2-ethylhexyl) phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114428 contains the MS2 mass spectrum of Mono(2-ethylhexyl) phthalate with the InChIkey DJDSLBVSSOQSLW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
SMILES	CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O
InChI Key	DJDSLBVSSOQSLW-UHFFFAOYSA-N
Molecular Formula	C16H22O4
Exact Mass	278.152 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-AN114428
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:01.126466
MetadataModified	2024-01-11T09:30:01.285400
MetadataPublished	2021-08-06

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14799549	PubChem: Thomson Pharma
20393	PubChem
SCHEMBL472689	SureChEMBL
4376-20-9	ACToR
60079170	NMRShiftDB
PD065578	ProbesDrugs
Monoethylhexylphthalate	Atlas
mono-2-ethylhexyl phthalate	Atlas
J28.572B	Nikkaji
CB5477490	ChemicalBook
12985	Brenda
129837	Brenda
38909	Brenda
HMDB0013248	Human Metabolome Database
167144	Brenda
151337	Brenda
13876	Brenda
43128	Brenda
DTXSID2025680	EPA CompTox Dashboard
LSM-36855	LINCS
HY-W018392	MedChemExpress
247469	Brenda
FU2EWB60RT	FDA SRS
CHEMBL1867438	ChEMBL
17243	ChEBI
C03343	KEGG Ligand
31593094	eMolecules
The data in this table is sourced from UniChem at EBI.