Dataset

Protocatechuic aldehyde

This MassBank record with Accession MSBNK-BS-BS003265 contains the MS2 mass spectrum of Protocatechuic aldehyde with the InChIkey IBGBGRVKPALMCQ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
SMILES	C1(=C(C(=C(C(=C1C(=O)[H])[H])O[H])O[H])[H])[H]
InChI Key	IBGBGRVKPALMCQ-UHFFFAOYSA-N
Molecular Formula	C7H6O3
Exact Mass	138.032 g/mol

Data and Resources

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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-BS003265
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:15.696152
MetadataModified	2024-01-11T12:33:15.850487
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MASBUD	CCDC
J5.647B	Nikkaji
20112325	NMRShiftDB
MCULE-8201140117	Mcule
8768	PubChem
15321446	PubChem: Thomson Pharma
PD071988	ProbesDrugs
H6N	PDBe
4PVP2HCH4T	FDA SRS
139-85-5	ACToR
SCHEMBL36350	SureChEMBL
Protocatechuic aldehyde	Atlas
125405	Brenda
HMDB0059965	Human Metabolome Database
CB7784165	ChemicalBook
50192743	BindingDB
DB11268	DrugBank
50205	Rhea
91692	Brenda
3665	Brenda
2458	Brenda
136397	Brenda
4612	DrugCentral
ZINC000000013245	ZINC
DTXSID4074512	EPA CompTox Dashboard
HY-N0295	MedChemExpress
2666	Brenda
PROTOCATECHUALDEHYDE	rxnorm
C16700	KEGG Ligand
50205	ChEBI
CHEMBL222021	ChEMBL
502521	eMolecules
The data in this table is sourced from UniChem at EBI.