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