Dataset

Artemisinin

This MassBank record with Accession MSBNK-Fiocruz-FIO00416 contains the MS2 mass spectrum of Artemisinin with the InChIkey BLUAFEHZUWYNDE-NNWCWBAJSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
SMILES O=C(O1)[C@H](C)[C@]([H])(C4)[C@](O2)([C@@]([H])3[C@H](C)C4)[C@]([H])1O[C@@](C)(CC3)O2
InChI Key BLUAFEHZUWYNDE-NNWCWBAJSA-N
Molecular Formula C15H22O5
Exact Mass 282.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00416
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:37:46.507082
MetadataModified 2024-01-11T16:37:46.714360
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
LSM-6546 LINCS
9RMU91N5K2 FDA SRS
PD012296 ProbesDrugs
Artemisinin Selleck
14873071 PubChem: Thomson Pharma
9954 Guide to Pharmacology
50088447 BindingDB
MTBLC223316 Metabolights
DB13132 DrugBank
68827 PubChem
169885 Brenda
PA165111696 PharmGKB
MCULE-9877817795 Mcule
SCHEMBL60304 SureChEMBL
500899 eMolecules
12642552 eMolecules
C09538 KEGG Ligand
12013016 PubChem: Drugs of the Future
223316 ChEBI
CHEMBL269671 ChEMBL
ZINC000008143788 ZINC
229174 Brenda
229175 Brenda
HY-B0094 MedChemExpress
20253147 NMRShiftDB
QNGHSU CCDC
3871 DrugCentral
LMPR0103190003 LipidMaps
J86.051D Nikkaji
DTXSID2040652 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.