. 2015 Jul 8;5(3):404–430. doi: 10.3390/metabo5030404

Table 2.

Dereplicationdata of the major compounds of the dual inhibitor extract of Tithonia diversifolia (extract code #56).

Peak Area	m/z	Retention Time	Molecular Formula	UV Peak at Maximum Absorbance (nm)	Dereplication	Literature *
8.50 × 10⁷	153.0195 (M−H)⁻	11.2	C₇H₆O₄	255; 292	protocatechuic acid	[74]
9.12× 10⁷	353.0883 (M−H)⁻	13.9	C₁₆H₁₈O₉	300; 323	5-O-E-caffeoylquinic acid	[7]
7.85× 10⁷	355.1022 (M+H)⁺	13.9	C₁₆H₁₈O₉	300; 323	5-O-E-caffeoylquinic acid	[7]
3.98× 10⁸	515.1200 (M−H)⁻	19.2	C₂₅H₂₄O₁₂	295; 326	3,5-di-O-E-caffeoylquinic acid	[74]
3.44× 10⁷	517.1340 (M+H)⁺	19.2	C₂₅H₂₄O₁₂	295; 326	5,3-di-O-E-caffeoylquinic acid	[74]
3.32× 10⁸	515.1200 (M−H)⁻	19.7	C₂₅H₂₄O₁₂	295; 326	4,5-di-O-E-caffeoylquinic acid	**
2.05× 10⁷	517.1340 (M+H)⁺	19.7	C₂₅H₂₄O₁₂	295; 326	5,4-di-O-E-caffeoylquinic acid	**
7.29× 10⁷	367.1767 (M−H)⁻	23.9	C₁₉H₂₈O₇	211	tagitinin A	[7,71]
2.41× 10⁷	369.1906 (M+H)⁺	23.9	C₁₉H₂₈O₇	211	tagitinin A	[7,71]
2.51× 10⁷	349.1644 (M−H)⁻	27.0	C₁₉H₂₄O₆	254	tagitinin C	[7,71]
5.14× 10⁶	349.1643 (M−H)⁻	28.4	C₁₉H₂₄O₆	210	tagitinin F	[71]

* All hits were found in AsterDB database or DNP. ** Described for the first time in T. diversifolia. The identifications were confirmed by the retention times of the standards run in the same chromatographic conditions.