Dataset

Bergamottin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80810 contains the MS mass spectrum of Bergamottin with the InChIkey DBMJZOMNXBSRED-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3
SMILES CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C
InChI Key DBMJZOMNXBSRED-UHFFFAOYSA-N
Molecular Formula C21H22O4
Exact Mass 338.152 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-BML80810
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:23:40.368133
MetadataModified 2024-01-11T22:23:40.527532
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HMDB0249086 Human Metabolome Database
MCULE-6745019112 Mcule
PD087699 ProbesDrugs
SCHEMBL7183139 SureChEMBL
119057 PubChem
The data in this table is sourced from UniChem at EBI.