Virtual separation of phytochemical constituents by their adduct-ion patterns in full mass spectra

Chemical Profiles and Simultaneous Quantification of Aurantii fructus by Use of HPLC-Q-TOF-MS Combined with GC-MS and HPLC Methods

“…A total of six triterpenoids were identified or speculated in AF by Q-TOF-MS analysis. Compound 68 was identified certainly as limonin [ 41 ] by comparing with a reference substance, the retention time and the precise molecular weight. Compound 73 was speculated to be an isomer of limonin [ 41 ] due to the same protonated molecule at m / z 471 [M + H] + with the molecular formula C 26 H 30 O 8 .…”

“…Compound 68 was identified certainly as limonin [ 41 ] by comparing with a reference substance, the retention time and the precise molecular weight. Compound 73 was speculated to be an isomer of limonin [ 41 ] due to the same protonated molecule at m / z 471 [M + H] + with the molecular formula C 26 H 30 O 8 . Compound 69 showed a deprotonated molecule at m / z 649.2482 [M − H] − with chemical formula C 32 H 42 O 14 , which was consistent with the literature, and presumed to be limonin-17- β- d -glucoside [ 41 , 42 ].…”

“…Compound 73 was speculated to be an isomer of limonin [ 41 ] due to the same protonated molecule at m / z 471 [M + H] + with the molecular formula C 26 H 30 O 8 . Compound 69 showed a deprotonated molecule at m / z 649.2482 [M − H] − with chemical formula C 32 H 42 O 14 , which was consistent with the literature, and presumed to be limonin-17- β- d -glucoside [ 41 , 42 ]. Similarly, Compound 70 displayed a deprotonated molecule at m / z 693.2753 [M − H] − with the chemical formula C 34 H 46 O 15 , and it can be presumed to be nominin-17- β- d -glucoside [ 42 ].…”

Homolog-focused profiling of ginsenosides based on the integration of step-wise formate anion-to-deprotonated ion transition screening and scheduled multiple reaction monitoring

“…As expected, this assumption has been applied to accelerate the classification and identification of saponins in complex herbal extracts. In addition, adduction pattern has been used as an efficient tool by Zhang et al [18] to mine ginsenosides from a massive mass spectrometric dataset, and astragalosides in Astragali Radix have been profiled by NL screening of NH 3 and HCOOH under positive and negative ionization modes [19] A c c e p t e d M a n u s c r i p t 6 its expected retention time (t R ) window to achieve reproducible measurement of as many as 1000 ion transitions [11]. Moreover, another attractive advantage of scheduled MRM is that it is convenient to subject obtained dataset for comparative metabolomic study because all monitored analytes were predefined.…”

α-Glucosidase Inhibitory and Antioxidant Activities of DifferentIpomoea aquaticaCultivars and LC-MS/MS Profiling of the Active Cultivar

“…Peak 6 corresponds to the molecular ion at m/z 447 and was further fragmented into a peak at 284, which is tentatively assigned as luteolin-7-glucoside by standard compounds and comparison with literature (Miron et al 2011). Peak 13 is another type of glucoside with an m/z 711 and major daughter ions at 310 and 373 and is tentatively assigned as nomilinic acid glucoside (Zhang et al 2012). There are also five unknown peaks (2, 10, 14, 16 and 18) that maybe flavonoid glycosides based on their ultraviolet (UV) pattern.…”