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

Table 5.

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

Ionization Mode	RT [min]	Molecular Formula	m/z Experimental	m/z Calculated	Delta [ppm]	DBE	Tentative Compound	W	HG	E
[M-H]⁻	2.07	C₆H₁₂O₆	179.0565	179.0561	−2.16	1	Hexahydroxycyclohexane	+	+	+
[M-H]⁺	2.12	C₅H₁₁NO₂	118.0868	118.0863	−4.65	1	L-valine	++	++	++
[M-H]⁺	2.16	C₅H₁₀N₂O₂	131.0818	131.0815	−2.28	2	Cucurbitine	++	nd	++
[M-H]⁺	2.20	C₆H₁₃N₃O₃	176.1027	176.1030	1.53	2	Citrulline	nd	nd	nd
[M-H]⁺	2.88	C₁₀H₁₃N₅O₄	268.1046	268.1040	−2.13	7	Adenosine	nd	+++	++
[M-H]⁺	2.92	C₃H₇NO₂S	122.0274	122.0270	−3.09	1	Cysteine	+	nd	nd
[M-H]⁺	3.42	C₆H₁₃NO₅	180.0880	180.0866	−7.54	1	D-Glucopyranosylamine	+	+	nd
[M-H]⁺	4.82	C₉H₁₁NO₂	166.0868	166.0863	−3.30	5	L-phenylalanine	++	++	++
[M-H]⁺	8.15	C₉H₁₁NO₃	182.0837	182.0812	−13.97	5	L-tyrosine	+	++	++
[M-H]⁻	13.17	C₇H₆O₃	137.0253	137.0244	−6.39	5	p-hydroxybenzoic acid	+	+	+
[M-H]⁺	14.09	C₂₀H₁₈NO₄	337.1281	337.1309	8.21	13	Berberine	nd	nd	++
[M-H]⁻	18.08	C₉H₈O₃	163.0425	163.0350	−14.83	6	p-coumaric acid	+	+	+
[M-H]⁻	22.47	C₁₅H₁₀O₅	269.0483	269.0455	−10.19	11	Apigenin	nd	nd	+
[M-H]⁻	31.10	C₁₈H₃₂O₂	279.2360	279.2330	−10.87	3	Linoleic acid	nd	+	+
[M-H]⁻	34.84	C₁₆H₃₀O₂	253.2165	253.2173	3.16	2	Palmitoleic acid	+	nd	+
[M-H]⁻	37.24	C₁₆H₃₂O₂	255.2345	255.2330	−6.03	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.