Theoretical data from the literature supported the assumption that one possible mechanism, among others, for the formation of [M+H]+ could be attributed to photoinitiated isomerization of propionitrile and/or other impurities. The most stable isomers of propionitrile (based on their calculated IE and DE) were assumed to undergo proton transfer.

In addition to the immense data reported in the literature regarding APPI, these data and further studies may help understand different mechanisms involved in the formation of [M+H]+ in the APPI process.

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