Dataset

Vanillic acid

This MassBank record with Accession MSBNK-BS-BS003123 contains the MS mass spectrum of Vanillic acid with the InChIkey WKOLLVMJNQIZCI-UHFFFAOYSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003123
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:21.339034
MetadataModified 2024-01-11T12:35:21.488695
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C06672 KEGG Ligand
CHEMBL120568 ChEMBL
30816 ChEBI
533218 eMolecules
8468 PubChem
PD064953 ProbesDrugs
GM8Q3JM2Y8 FDA SRS
14748131 PubChem: Thomson Pharma
121-34-6 ACToR
SCHEMBL26179 SureChEMBL
MCULE-2667517874 Mcule
J5.337F Nikkaji
20039583 NMRShiftDB
CEHGUS CCDC
50337364 BindingDB
ZINC000000338275 ZINC
DTXSID6059522 EPA CompTox Dashboard
HY-N0708 MedChemExpress
HMDB0000484 Human Metabolome Database
CB2449434 ChemicalBook
179699 Brenda
9611 Brenda
2155 Brenda
46979 Brenda
16609 Brenda
91494 Brenda
1882 Brenda
MTBLC30816 Metabolights
The data in this table is sourced from UniChem at EBI.