. 2020 Jul 24;25(15):3368. doi: 10.3390/molecules25153368

Table 2.

Tentatively identified compounds in Achillea millefolium extracts.

Ionization Mode	Rt [min]	Molecular Formula	m/z Experimental	m/z Calculated	Delta [ppm]	DBE	Tentative Compound	MS/MS Fragments	Ref.	AM HG 1:1	AM HG 4:1	AM HG 6:1
[M−H]⁻	3.9	C₇H₁₂O₆	191.0568	191.0561	−3.58	2	Quinic acid	129, 101	[21]	+	+	+
[M−H]⁻	8.4	C₁₆H₁₈O₉	353.091	353.0878	−9.02	8	3-caffeoylquinic acid	191, 179	[7,19]	+	-	-
[M−H]⁻	10.3	C₁₆H₁₈O₉	353.0905	353.0878	−7.61	8	5-caffeoylquinic acid	191, 179	[22]	+	+	-
[M−H]⁻	11.3	C₁₆H₁₈O₉	353.0904	353.0878	−7.33	8	4-caffeoylquinic acid	191, 179	[7,19]	+	-	-
[M−H]⁻	11.7	C₁₆H₁₈O₈	337.0958	337.0929	−8.6	8	Coumaroyl-quinic acid isomers	191	[18,19]	+	-	-
[M−H]⁻	12.56	C₁₆H₁₈O₈	337.0958	337.0929	−8.6	8	Coumaroyl-quinic acid isomers	191	[9,19]	+	-	-
[M−H]⁻	14.8	C₂₅H₂₄O₁₂	515.1243	515.1195	−9.3	14	Cynarin	353, 179	[7,19]	+	-	-
[M−H]⁻	17.5	C₁₅H₁₀O₆	285.0386	285.0405	6.51	11	Kaempferol	193, 127	[23]	+	+	+
[M−H]⁻	20.6	C₁₈H₁₆O₈	359.0769	359.0772	0.95	11	Jaceidin	329, 344	[18]	+	-	-

Rt—retention time, Delta—difference between experimental and calculated mass (mmu), DBE-double bond equivalent, Ref—references, + detected, - not detected, AM—Achillea millefolium, AB—Achillea biebersteinii, HG—hydroglycolic extract.