Fragmentation Patterns of Chlorogenic Acid Homologs in Positive- and Negative-Ion Mode Mass Spectrometry.

ABSTRACT: Chlorogenic acids, esters of hydroxycinnamic acids with quinic acid, are abundant plant metabolites with over 400 known derivatives. Due to the limited availability of commercial standards, mass spectrometry fragmentation data are essential for structural identification. We acquired fragmentation spectra of six chlorogenic acid homologs in both positive- and negative-ion modes using direct infusion mass spectrometry. In positive-ion mode, sodiated molecules provided additional structural information in addition to that from protonated molecules, although the difference in substitution positions had minimal effects on fragmentation patterns. In negative-ion mode, fragmentation differed significantly depending on the acyl group substitution position on the quinic acid moiety, enabling isomer

SUBMITTER: Yamamoto A 

PROVIDER: S-EPMC12719942 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature