Dataset

Vanillin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82325 contains the MS mass spectrum of Vanillin with the InChIkey MWOOGOJBHIARFG-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
SMILES	COC1=C(C=CC(=C1)C=O)O
InChI Key	MWOOGOJBHIARFG-UHFFFAOYSA-N
Molecular Formula	C8H8O3
Exact Mass	152.047 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82325
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:26:03.585104
MetadataModified	2024-01-11T22:26:03.740697
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C00755	KEGG Ligand
CHEMBL13883	ChEMBL
18346	ChEBI
V55	PDBe
533216	eMolecules
1183	PubChem
PD010486	ProbesDrugs
CHI530446X	FDA SRS
121-33-5	ACToR
15219260	PubChem: Thomson Pharma
vanillin	Selleck
SCHEMBL1213	SureChEMBL
10008648	NMRShiftDB
MCULE-1294709490	Mcule
6412	Guide to Pharmacology
J2.923H	Nikkaji
DTXSID0021969	EPA CompTox Dashboard
ZINC000002567933	ZINC
YUHTEA	CCDC
12347	Brenda
VANILLIN	rxnorm
VANILLIN	clinicaltrials
HY-N0098	MedChemExpress
1167	Brenda
50177405	BindingDB
176030	Brenda
109705	Brenda
CB82511531	ChemicalBook
109706	Brenda
2713	Brenda
MTBLC18346	Metabolights
12368	Brenda
165057	Brenda
HMDB0012308	Human Metabolome Database
18346	Rhea
CB7484931	ChemicalBook
CB8262475	ChemicalBook
The data in this table is sourced from UniChem at EBI.