Dataset

Monobutyl phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114827 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	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN114827
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:40:09.892718
MetadataModified	2025-02-08T18:47:17.062646
MetadataPublished	2021-08-06
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
233784	Brenda
HY-N7143	MedChemExpress
ETENOG	CCDC
ZINC000001586773	ZINC
35884	Brenda
35482	Brenda
ZI46LWZ45G	FDA SRS
HMDB0013247	Human Metabolome Database
DTXSID4040002	EPA CompTox Dashboard
88522	ChEBI
J60.508E	Nikkaji
CB7195671	ChemicalBook
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
MCULE-2631461077	Mcule
CHEMBL2447930	ChEMBL
The data in this table is sourced from UniChem at EBI.