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