Dataset

Atractylenolide III

This MassBank record with Accession MSBNK-RIKEN-PR307291 contains the MS2 mass spectrum of Atractylenolide III with the InChIkey FBMORZZOJSDNRQ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3
SMILES CC1=C2CC3C(=C)CCCC3(C)CC2(O)OC1=O
InChI Key FBMORZZOJSDNRQ-UHFFFAOYSA-N
Molecular Formula C15H20O3
Exact Mass 248.322 g/mol

Data and Resources

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-PR307291
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:41:09.847072
MetadataModified 2024-01-11T20:41:10.015506
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD065149 ProbesDrugs
70059079 NMRShiftDB
125319102 PubChem: Thomson Pharma
SCHEMBL8914821 SureChEMBL
94204-13-4 ACToR
181894 ChEBI
196319 PubChem
HMDB0248708 Human Metabolome Database
J3.291.572H Nikkaji
The data in this table is sourced from UniChem at EBI.