Sophorolipid MS2 fragmentation pathways - Positive and Negative

Collection of fragmentation pathways for lactonic and acidic sophorolipids under LC-MS-ESI (Quadrapole), theorised from in silico fragmentation pathways and research of previous literature.

The fragmentation pathways were generated for the (to be published) publication 'Uncovering the fragmentation and separation characteristics of sophorolipid biosurfactants with LC-MS-ESI'.

The pathways describe the structures that occur during fragmentation of different sophorolipid forms (acidic, lactonic) that vary in structural components (fatty acid chain length, saturation, acetylation). The pathway can be used to identify key structures that occur to compare against experimental sophorolipid data.