Dataset

Rosmarinic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108926_9C9C contains the MS2 mass spectrum of Rosmarinic acid with the InChIkey DOUMFZQKYFQNTF-WUTVXBCWSA-N.

Chemical Info

InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
SMILES	OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1
InChI Key	DOUMFZQKYFQNTF-WUTVXBCWSA-N
Molecular Formula	C18H16O8
Exact Mass	360.084 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N108926_9C9C
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:32:12.606347
MetadataModified	2024-01-11T09:32:12.751416
MetadataPublished	2022-04-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD020694	ProbesDrugs
20283-92-5	ACToR
ROA	PDBe
537-15-5	ACToR
16087682	PubChem: Thomson Pharma
14803405	PubChem: Thomson Pharma
MQE6XG29YI	FDA SRS
DB16865	DrugBank
5281792	PubChem
J15.542J	Nikkaji
SCHEMBL1650675	SureChEMBL
HY-N0529	MedChemExpress
J2.238.222E	Nikkaji
LSM-42907	LINCS
ZINC000000899870	ZINC
20252986	NMRShiftDB
50133496	BindingDB
CB0767565	ChemicalBook
DTXSID20896987	EPA CompTox Dashboard
HMDB0003572	Human Metabolome Database
45884	Brenda
147139	Brenda
MTBLC50371	Metabolights
2035	Brenda
MCULE-4098643324	Mcule
CHEMBL324842	ChEMBL
50371	ChEBI
C01850	KEGG Ligand
12012941	PubChem: Drugs of the Future
25692171	eMolecules
801283	eMolecules
The data in this table is sourced from UniChem at EBI.