Description
Metfrag database to be used for the cross comparison of sophorolipid MS2 spectra to identify the structure. The data-table can be uploaded directly to Metfrag alongside the MS2 spectra (and correct adduct)The database has been produced alongside the article (to be published) - .'Uncovering the fragmentation and separation characteristics of sophorolipid biosurfactants with LC-MS-ESI'.The aims of the work was to identify the key fragmentation forms for LC-MS-ESI analysis of lactonic and acidic sophorolipids - the Metfrag database stores the structural information required to compare against MS2 spectra generated by experiments. The database can be used to speed up the identification process when comparing sophorolipids with LC-MS.
| Date made available | 21 Mar 2024 |
|---|---|
| Publisher | University of Manchester Figshare |
Keywords
- In silico fragmentation spectra