Dataset

Monobutyl phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114825 contains the MS2 mass spectrum of Monobutyl phthalate with the InChIkey YZBOVSFWWNVKRJ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
SMILES	CCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI Key	YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Molecular Formula	C12H14O4
Exact Mass	222.089 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-AN114825
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:18.721503
MetadataModified	2024-01-11T09:29:18.874926
MetadataPublished	2021-08-06

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000001586773	ZINC
HMDB0013247	Human Metabolome Database
35884	Brenda
DTXSID4040002	EPA CompTox Dashboard
ZI46LWZ45G	FDA SRS
CB7195671	ChemicalBook
35482	Brenda
6191936	eMolecules
60018885	NMRShiftDB
PD065574	ProbesDrugs
monobutyl phthalate	Atlas
SCHEMBL151027	SureChEMBL
131-70-4	ACToR
34-74-2	ACToR
15924465	PubChem: Thomson Pharma
8575	PubChem
J60.508E	Nikkaji
ETENOG	CCDC
233784	Brenda
88522	ChEBI
MCULE-2631461077	Mcule
CHEMBL2447930	ChEMBL
HY-N7143	MedChemExpress
The data in this table is sourced from UniChem at EBI.