Dataset

Rosmarinic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108926_B8BB contains the MS2 mass spectrum of Rosmarinic acid with the InChIkey DOUMFZQKYFQNTF-WUTVXBCWSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N108926_B8BB
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:38:20.440580
MetadataModified 2025-02-08T18:50:11.364371
MetadataPublished 2022-04-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
537-15-5 ACToR
20283-92-5 ACToR
14803405 PubChem: Thomson Pharma
PD020694 ProbesDrugs
DB16865 DrugBank
ROA PDBe
5281792 PubChem
16087682 PubChem: Thomson Pharma
MQE6XG29YI FDA SRS
25692171 eMolecules
801283 eMolecules
45884 Brenda
HMDB0003572 Human Metabolome Database
DTXSID20896987 EPA CompTox Dashboard
CB0767565 ChemicalBook
ZINC000000899870 ZINC
MTBLC50371 Metabolights
147139 Brenda
2035 Brenda
SCHEMBL1650675 SureChEMBL
C01850 KEGG Ligand
50371 ChEBI
12012941 PubChem: Drugs of the Future
CHEMBL324842 ChEMBL
J15.542J Nikkaji
HY-N0529 MedChemExpress
LSM-42907 LINCS
J2.238.222E Nikkaji
20252986 NMRShiftDB
50133496 BindingDB
MCULE-4098643324 Mcule
The data in this table is sourced from UniChem at EBI.