02983nas a2200229 4500008004100000245020300041210006900244260001500313300001200328490000700340520216400347653002102511653001702532653001702549653002902566653002802595100002102623700002302644700002602667700002002693856004002713 2021 eng d00aPhytochemical Profiling and Chemical Marker Compounds Identification in Helichrysum caespititium: A Chemometrics and 2D Gas Chromatography Time of Flight Mass Spectrometry (GCxGC-TOF-MS) Perspective0 aPhytochemical Profiling and Chemical Marker Compounds Identifica cMarch 2021 a486-4940 v133 a

Introduction: Helichrysum caespititium is a medicinal plant indigenous to South Africa. Hitherto, only 2 compounds- caespititin and 2-methyl-4-[2’,4’,6’-trihydroxy-3’-(2-methylpropanoyl)-phenyl] but-2-enyl acetate have been reported from this species. Phytochemical profiling of the plant and identification of chemical markers are limited. Objectives: Determining phytochemical profile of H. caespititium and identifying the major marker compounds in its extracts. Methods: A two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GCxGC-TOF-MS) was used to analyze H. caespititium extracts (acetone, methanol, and dichloromethane). The marker compounds from the generated phytochemical fingerprints were identified using Column plots and chemometrics orthogonal partial least squares discriminant analysis (OPLS-DA). Polar acetone, methanol, and non-polar dichloromethane extracts were analyzed separately. Results and Discussions: A total of 135 (12 from acetone, 13 from methanol, and 110 from dichloromethane extracts) compounds were identified in H. caespititium. An OPLSDA score plot with R2 = 0.81 grouped the polar compounds into 2 clusters as phenolic and non-phenolic compounds, while a contribution plot from the score plot then nominated benzene[(methoxymethoxy)]methyl, 4-methyl-2,4-bis(p-hydroxyphenyl)penet- 1-ene, isoeugenol, and 3 4-dihydroxymandelic acid as marker compounds in the polar extracts. In a second plot with R2 = 0.67, the corresponding contribution plot accentuated 2-methyl-5- (fur-3-yl) pent-3-en-2-ol, 3,5-dimethyl-4-heptanone, 1,2-benzenedicarboxylic acid, dihexyl-1-(4- methylphenyl)-5(2-dimethyl aminothenyl)-1H-tetrazole, and 3,5-dimethyl-4-heptanone as the marker compounds in the dichloromethane extract. Conclusion: This study recommends the use of the marker compounds as quality standard of raw materials and commercial products containing extracts or other forms of the South African H. caespititium.

10aChemical markers10aChemometrics10aGCxGC-TOF-MS10aHelichrysum caespititium10aPhytochemical profiling1 aBassey, Kokoette1 aMamabolo, Patience1 aMothibe, Mmamosheledi1 aMuganza, Freddy uhttps://www.phcogj.com/article/1385