title: Analysis of sodium adduct paeoniflorin, albiflorin and their derivatives by (+)ESI-MSn, DFT calculations and computer-aided mass spectrometry analysis program.
abstract: In order to analyze paeoniflorin, albiflorin and their derivatives (PADs) in Paeonia Lactiflora rapidly and effectively, (+)ESI-MS(n) experiments were conducted, from which two diagnostic fragment patterns were acquired. Meanwhile, the dehydration ability of aglycones of PADs was obtained by calculating their activation energy using density functional theory, through which the unique dehydration phenomenon of benzoylalbiflorin, compared with benzoylpaeoniflorin, was interpreted. In addition, a computer-aided mass spectrometry analysis program was developed to facilitate the analysis of the unknown compound by suggesting the possible structure of the analyte.
authors.affiliation: Chengdu Institute of Biology, Chinese Academy of Sciences, No. 9 Segment 4 Renminnanlu, Chengdu 610041, P. R. China.
authors.forename: Rui
authors.initials: R
authors.lastname: Li
authors.forename: Xiaoling
authors.initials: X
authors.lastname: Wang
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhou
authors.forename: Min
authors.initials: M
authors.lastname: Cai
authors.forename: Lisheng
authors.initials: L
authors.lastname: Ding
mesh_terms: D000465:Algorithms; D001565:Benzoates / Q000737:chemistry*; D001952:Bridged-Ring Compounds / Q000737:chemistry*; D003198:Computer Simulation; D005960:Glucosides / Q000737:chemistry*; D008956:Models, Chemical; D039821:Monoterpenes; D029596:Paeonia / Q000378:metabolism*; D012964:Sodium / Q000737:chemistry; D012984:Software; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D006027:Glycosides
chemical_list: D001565:Benzoates; D001952:Bridged-Ring Compounds; D005960:Glucosides; D039821:Monoterpenes; D012964:Sodium; C015423:peoniflorin; D006027:Glycosides; C014959:albiflorin