Dataset

Monobenzyl phthalate

This MassBank record with Accession MSBNK-LCSB-LU072903 contains the MS2 mass spectrum of Monobenzyl phthalate with the InChIkey XIKIUQUXDNHBFR-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
SMILES	OC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1
InChI Key	XIKIUQUXDNHBFR-UHFFFAOYSA-N
Molecular Formula	C15H12O4
Exact Mass	256.074 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-LCSB-LU072903
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T18:27:59.035535
MetadataModified	2025-02-09T15:37:17.564830
MetadataPublished	2020-08-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MCULE-4535236203	Mcule
SCHEMBL116566	SureChEMBL
HMDB0061744	Human Metabolome Database
MTBLC132612	Metabolights
1012408	eMolecules
31736	PubChem
PD065580	ProbesDrugs
16217262	PubChem: Thomson Pharma
2528-16-7	ACToR
68515-40-2	ACToR
27NM8BNV1K	FDA SRS
DTXSID9043938	EPA CompTox Dashboard
ZINC000000097700	ZINC
247467	Brenda
J107.323K	Nikkaji
CB0116170	ChemicalBook
HY-W011848	MedChemExpress
132612	ChEBI
CHEMBL1466083	ChEMBL
The data in this table is sourced from UniChem at EBI.