Dataset

Dibutylphthalate

This MassBank record with Accession MSBNK-BGC_Munich-RP019903 contains the MS2 mass spectrum of Dibutylphthalate with the InChIkey DOIRQSBPFJWKBE-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
SMILES	CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChI Key	DOIRQSBPFJWKBE-UHFFFAOYSA-N
Molecular Formula	C16H22O4
Exact Mass	278.152 g/mol

Data and Resources

DibutylphthalateHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BGC_Munich-RP019903
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:31:46.812229
MetadataModified	2025-02-09T08:46:29.499389
MetadataPublished	2017-10-25

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C14214	KEGG Ligand
CHEMBL272485	ChEMBL
DIBUTYL PHTHALATE	clinicaltrials
BUTYL PHTHALATE	clinicaltrials
HY-Y0304	MedChemExpress
DTXSID2021781	EPA CompTox Dashboard
4414	DrugCentral
ZINC000001693431	ZINC
6295	Guide to Pharmacology
50371946	BindingDB
DIBUTYL PHTHALATE	DailyMed
DIBUTYL PHTHALATE	rxnorm
DB13716	DrugBank
J3.882B	Nikkaji
PD002548	ProbesDrugs
60018899	NMRShiftDB
3026	PubChem
2286E5R2KE	FDA SRS
SCHEMBL24051	SureChEMBL
84-74-2	ACToR
14893324	PubChem: Thomson Pharma
DB7	PDBe
483124	eMolecules
18433	Brenda
HMDB0033244	Human Metabolome Database
CB7161937	ChemicalBook
dibutyl phthalate	DailyMed
221945	Brenda
MTBLC34687	Metabolights
26534	Brenda
34687	ChEBI
MCULE-8727957434	Mcule
The data in this table is sourced from UniChem at EBI.