Dataset

4-Methylbenzoic acid

This MassBank record with Accession MSBNK-Keio_Univ-KO001350 contains the MS2 mass spectrum of 4-Methylbenzoic acid with the InChIkey LPNBBFKOUUSUDB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
SMILES	Cc(c1)ccc(c1)C(O)=O
InChI Key	LPNBBFKOUUSUDB-UHFFFAOYSA-N
Molecular Formula	C8H8O2
Exact Mass	136.052 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Keio_Univ-KO001350
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T17:26:18.591687
MetadataModified	2025-02-09T14:23:32.765443
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
63271	Brenda
CB7854776	ChemicalBook
HMDB0029635	Human Metabolome Database
105041	Brenda
18303	Brenda
197303	BindingDB
MCULE-2497536187	Mcule
10015968	NMRShiftDB
15297284	PubChem: Thomson Pharma
7470	PubChem
PD157969	ProbesDrugs
A26GBX5SSV	FDA SRS
25567-10-6	ACToR
852148-36-8	ACToR
SCHEMBL93638	SureChEMBL
99-94-5	ACToR
532087	eMolecules
HY-76547	MedChemExpress
244286	Brenda
PTOLIC	CCDC
ZINC000000330134	ZINC
J5.162D	Nikkaji
DTXSID6021618	EPA CompTox Dashboard
C01454	KEGG Ligand
4MA	PDBe
36635	ChEBI
CHEMBL21708	ChEMBL
The data in this table is sourced from UniChem at EBI.