Dataset

Sinapoyl aldehyde

This MassBank record with Accession MSBNK-RIKEN-PR302339 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-PR302339
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:39:24.130907
MetadataModified	2025-02-09T17:29:44.331952
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
CB72520015	ChemicalBook
J485.734H	Nikkaji
ZINC000001530242	ZINC
J329.696B	Nikkaji
CB1239971	ChemicalBook
HY-N1312	MedChemExpress
27949	Rhea
126826	Brenda
104764	Brenda
MTBLC27949	Metabolights
95015	Brenda
5214	Brenda
5313	Brenda
49418	Brenda
SCHEMBL197270	SureChEMBL
5280802	PubChem
14969191	PubChem: Thomson Pharma
PD158058	ProbesDrugs
4206-58-0	ACToR
60022313	NMRShiftDB
503210	eMolecules
The data in this table is sourced from UniChem at EBI.