Dataset

Vanillin acetate

This MassBank record with Accession MSBNK-RIKEN-PR304124 contains the MS2 mass spectrum of Vanillin acetate with the InChIkey PZSJOBKRSVRODF-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
SMILES COC1=C(OC(C)=O)C=CC(C=O)=C1
InChI Key PZSJOBKRSVRODF-UHFFFAOYSA-N
Molecular Formula C10H10O4
Exact Mass 194.186 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-RIKEN-PR304124
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:04:04.833803
MetadataModified 2025-02-09T18:24:18.434365
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MCULE-6331595661 Mcule
61229 PubChem
HY-W009948 MedChemExpress
86956 ChEBI
J31.334C Nikkaji
DTXSID4061256 EPA CompTox Dashboard
CB5142181 ChemicalBook
HMDB0029663 Human Metabolome Database
ZINC000000166877 ZINC
14772977 PubChem: Thomson Pharma
SCHEMBL81717 SureChEMBL
881-68-5 ACToR
4736-37-2 ACToR
873YNA60FY FDA SRS
PD056503 ProbesDrugs
492627 eMolecules
CHEMBL5201508 ChEMBL
The data in this table is sourced from UniChem at EBI.