Dataset

Santonin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82142 contains the MS mass spectrum of Santonin with the InChIkey XJHDMGJURBVLLE-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3
SMILES CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
InChI Key XJHDMGJURBVLLE-UHFFFAOYSA-N
Molecular Formula C15H18O3
Exact Mass 246.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82142
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:24:59.628922
MetadataModified 2024-01-11T22:24:59.787011
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DEPKAK CCDC
5156 PubChem
481-06-1 ACToR
1618-78-6 ACToR
181343 ChEBI
PD014682 ProbesDrugs
60015799 NMRShiftDB
SCHEMBL707621 SureChEMBL
MCULE-7515529172 Mcule
CHEMBL226231 ChEMBL
1988889 eMolecules
The data in this table is sourced from UniChem at EBI.