Dataset

Coniferyl aldehyde

This MassBank record with Accession MSBNK-RIKEN-PR303367 contains the MS2 mass spectrum of Coniferyl aldehyde with the InChIkey DKZBBWMURDFHNE-NSCUHMNNSA-N.

Chemical Info

InChI	InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
SMILES	COC1=C(O)C=CC(\C=C\C=O)=C1
InChI Key	DKZBBWMURDFHNE-NSCUHMNNSA-N
Molecular Formula	C10H10O3
Exact Mass	178.187 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-RIKEN-PR303367
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:42:21.996748
MetadataModified	2024-01-11T20:42:22.164462
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
16547	ChEBI
CIY	PDBe
C02666	KEGG Ligand
CHEMBL242529	ChEMBL
503202	eMolecules
5280536	PubChem
PD087900	ProbesDrugs
15364228	PubChem: Thomson Pharma
458-36-6	ACToR
SCHEMBL167835	SureChEMBL
06TPT01AD5	FDA SRS
SIPKEH	CCDC
20040739	NMRShiftDB
J330.750F	Nikkaji
J196.170E	Nikkaji
ZINC000001529491	ZINC
HY-N2535	MedChemExpress
50211193	BindingDB
20197	Brenda
MTBLC16547	Metabolights
104765	Brenda
CB2345336	ChemicalBook
16547	Rhea
HMDB0141782	Human Metabolome Database
DTXSID10174685	EPA CompTox Dashboard
1677	Brenda
CB9345335	ChemicalBook
29999	Brenda
3680	Brenda
The data in this table is sourced from UniChem at EBI.