. 2022 Oct 5;12(10):945. doi: 10.3390/metabo12100945

Table 2.

List of marker compounds. m/z are provided as parent ion values for fragmentation. VIP and fold change values were calculated on the full dataset.

	Compound Name	Retention Time, Min	m/z	Ion Type	Predicted Molecular Formula (Error, ppm)	VIP from PLS	Fold Change
1	Isoxanthohumol	10.46	353.1384	[M-H]⁻	C₂₁H₂₂O₅ (0.26)	1.73	1.45
2	Unknown	11.4	399.1443	[M-H]⁻	C₂₂H₂₄O₇ (3.67)	1.24	1.06
3	Cohumulone	19.37	347.1886	[M-H]⁻	C₂₀H₂₈O₅ (0.53)	1.42	2.15
4	Posthumulone	17.43	333.1694	[M-H]⁻	C₁₉H₂₆O₅ (0.8)	1.56	2.23
5	Humulone	21.59	361.202	[M-H]⁻	C₂₁H₃₀O₅ (1.95)	1.46	0.31
6	Prehumulone	23.2	375.2172	[M-H]⁻	C₂₂H₃₂O₅ (0.57)	1.35	2.33
7	Unknown	20.33	385.2371	[M + H]⁺	---	1.31	1.11
8	Unknown	10.01	410.196	[M + H]⁺	---	1.71	0.93
9	Unknown	16.1	371.1811	[M + H]⁺	C₂₃H₃₂O₄ (0.67)	1.42	1.03