Dataset

3-Hydroxy-4-methoxycinnamic acid (isoferulic acid)

This MassBank record with Accession MSBNK-BS-BS003968 contains the MS2 mass spectrum of 3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) with the InChIkey QURCVMIEKCOAJU-HWKANZROSA-N.

Chemical Info

InChI	InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
SMILES	C(OC1=C(C(=C(C(=C1[H])[H])/C(=C(/C(=O)O[H])\[H])/[H])[H])O[H])([H])([H])[H]
InChI Key	QURCVMIEKCOAJU-HWKANZROSA-N
Molecular Formula	C10H10O4
Exact Mass	194.058 g/mol

Data and Resources

3-Hydroxy-4-methoxycinnamic acid (isoferulic acid)HTML
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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-BS003968
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:36:14.687464
MetadataModified	2024-01-11T12:36:14.827034
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB4917076	ChemicalBook
HY-N0761	MedChemExpress
ZINC000000156055	ZINC
MCULE-7013523945	Mcule
7980	Guide to Pharmacology
J250.490A	Nikkaji
J6.365G	Nikkaji
SCHEMBL249041	SureChEMBL
MolPort-000-490-526	MolPort
50241245	BindingDB
736186	PubChem
60021719	NMRShiftDB
PD006097	ProbesDrugs
27794	ChEBI
15413929	PubChem: Thomson Pharma
25522-33-2	ACToR
537-73-5	ACToR
XSQ2K2G7MC	FDA SRS
MTBLC27794	Metabolights
CB9178579	ChemicalBook
HMDB0000955	Human Metabolome Database
15798	Brenda
32799	Brenda
196474	Brenda
5981	Brenda
477781	eMolecules
DB07109	DrugBank
12015519	PubChem: Drugs of the Future
CHEMBL233295	ChEMBL
4FE	PDBe
C10470	KEGG Ligand
The data in this table is sourced from UniChem at EBI.