Dataset

Sinapoyl aldehyde

This MassBank record with Accession MSBNK-RIKEN-PR302321 contains the MS2 mass spectrum of Sinapoyl aldehyde with the InChIkey CDICDSOGTRCHMG-ONEGZZNKSA-N.

Chemical Info

InChI	InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
SMILES	COC1=CC(\C=C\C=O)=CC(OC)=C1O
InChI Key	CDICDSOGTRCHMG-ONEGZZNKSA-N
Molecular Formula	C11H12O4
Exact Mass	208.213 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-PR302321
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:41:15.754809
MetadataModified	2024-01-11T20:41:15.916127
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C05610	KEGG Ligand
CHEMBL225067	ChEMBL
27949	ChEBI
SNY	PDBe
ZINC000001530242	ZINC
J485.734H	Nikkaji
CB72520015	ChemicalBook
J329.696B	Nikkaji
CB1239971	ChemicalBook
HY-N1312	MedChemExpress
503210	eMolecules
14969191	PubChem: Thomson Pharma
PD158058	ProbesDrugs
4206-58-0	ACToR
60022313	NMRShiftDB
5280802	PubChem
SCHEMBL197270	SureChEMBL
27949	Rhea
126826	Brenda
49418	Brenda
MTBLC27949	Metabolights
5313	Brenda
95015	Brenda
104764	Brenda
5214	Brenda
The data in this table is sourced from UniChem at EBI.