Dataset

Coniferyl aldehyde

This MassBank record with Accession MSBNK-RIKEN-PR303346 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-PR303346
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:11:06.094781
MetadataModified	2025-02-09T18:38:55.313993
MetadataPublished	2019-03-28
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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