. 2022 Nov 6;27(21):7618. doi: 10.3390/molecules27217618

Table 6.

The tentatively identified compounds in C. moschata ‘Muscat’ peel extracts.

Ionization Mode	RT [min]	Molecular Formula	m/z Experimental	m/z Calculated	Delta [ppm]	DBE	Tentative Compound	W	HG	E
[M-H]⁻	2.03	C₆H₁₂O₆	179.0545	179.0561	8.95	1	hexahydroxycyclohexane	+	nd	+
[M-H]⁺	2.06	C₅H₁₁NO₂	118.0868	118.0863	−4.65	1	L-valine	++	nd	++
[M-H]⁻	2.10	C₁₆H₁₈O₉	353.0882	353.0878	−1.11	8	Chlorogenic acid	+	nd	nd
[M-H]⁺	2.12	C₅H₉NO₂	116.0705	116.0706	0.91	2	Proline	nd	+	++
[M-H]⁺	2.14	C₅H₁₀N₂O₂	131.0806	131.0815	6.95	2	Cucurbitine	++	nd	nd
[M-H]⁺	2.20	C₆H₁₃N₃O₃	176.1027	176.1030	1.53	2	Citrulline	nd	++	nd
[M-H]⁺	2.92	C₉H₁₁NO₃	182.0809	182.0812	1.49	5	L-tyrosine	++	++	++
[M-H]⁺	2.88	C₁₀H₁₃N₅O₄	268.1046	268.1040	−2.13	7	Adenosine	+++	+++	+++
[M-H]⁺	4.60	C₉H₁₁NO₂	166.0865	166.0863	−1.48	5	L-phenylalanine	+++	++	+++
[M-H]⁺	12.72	C₁₁H₁₂N₂O₂	205.0970	205.0972	0.76	7	L-tryptophan	++	nd	+++
[M-H]⁻	13.22	C₇H₆O₃	137.0250	137.0244	−4.22	5	p-hydroxybenzoic acid	+	nd	+
[M-H]⁻	13.69	C₁₁H₁₂O₅	223.0637	223.0612	−11.17	6	Sinapinic acid	+	nd	+
[M-H]⁻	18.06	C₉H₈O₃	163.0389	163.0350	7.12	6	p-coumaric acid	+	+	+
[M-H]⁻	22.65	C₁₅H₁₀O₆	285.0414	285.0405	−3.28	11	Luteolin	nd	-	+
[M-H]⁻	22.73	C₁₅H₁₀O₆	285.0404	285.0405	0.22	11	Kaempferol	nd	-	+
[M-H]⁻	31.10	C₁₈H₃₂O₂	279.2360	279.2330	−10.87	3	Linoleic acid	nd	+	+
[M-H]⁻	31.10	C₁₈H₃₆O₂	283.2677	283.2646	−12.12	1	Stearic acid	nd	+	-
[M-H]⁻	33.29	C₁₆H₃₂O₂	255.2360	255.2330	−11.89	1	Palmitic acid	nd	+	++

Rt = retention time. Delta = difference between the experimental and calculated mass (mmu). DBE = double bond equivalents. W – aqueous extracts, HG—hydroglycolic extracts, E—ethanolic extracts; + 0–1,000,000; ++ 1,000,000–15,000,000; +++ >15,000,000; nd—not detected.