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. Author manuscript; available in PMC: 2019 Jun 1.
Published in final edited form as: J Am Soc Mass Spectrom. 2018 Apr 23;29(6):1231–1241. doi: 10.1007/s13361-018-1927-9

Figure 5.

Figure 5

Molecular dynamics calculated stable structures for the ion corresponding to [M-H-H2O]− from LTB4 as (A) the highly conjugated, open-chain structure predicted in Scheme 4 Pathway a showing a hydrogen bond between the carboxylate anion and the 5-hydroxy proton. (B) the cyclic structure predicted in Scheme 4 Pathway b showing a hydrogen bond between the carboxylate anion with the hydroxyl proton at carbon-5. The ion mobilities of these structures were calculated using IMos version 1.06 for nitrogen and helium as drift gas.