Dataset

Vanillic acid

This MassBank record with Accession MSBNK-BS-BS003124 contains the MS2 mass spectrum of Vanillic acid with the InChIkey WKOLLVMJNQIZCI-UHFFFAOYSA-N.

InChI	InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
SMILES	C(OC1=C(C(=C(C(=C1[H])C(=O)O[H])[H])[H])O[H])([H])([H])[H]
InChI Key	WKOLLVMJNQIZCI-UHFFFAOYSA-N
Molecular Formula	C8H8O4
Exact Mass	168.042 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003124
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:15.802028
MetadataModified	2025-02-09T08:52:37.021330
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
8468	PubChem
PD064953	ProbesDrugs
GM8Q3JM2Y8	FDA SRS
14748131	PubChem: Thomson Pharma
121-34-6	ACToR
SCHEMBL26179	SureChEMBL
533218	eMolecules
91494	Brenda
16609	Brenda
2155	Brenda
46979	Brenda
9611	Brenda
HMDB0000484	Human Metabolome Database
CB2449434	ChemicalBook
179699	Brenda
MTBLC30816	Metabolights
1882	Brenda
20039583	NMRShiftDB
MCULE-2667517874	Mcule
C06672	KEGG Ligand
30816	ChEBI
CHEMBL120568	ChEMBL
J5.337F	Nikkaji
HY-N0708	MedChemExpress
ZINC000000338275	ZINC
DTXSID6059522	EPA CompTox Dashboard
CEHGUS	CCDC
50337364	BindingDB
The data in this table is sourced from UniChem at EBI.