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

Table 3.

The tentatively identified compounds in C. maxima ‘Hokkaido’ peel extracts.

Ionization Mode	RT [min]	Molecular Formula	m/z Experimental	m/z Calculated	Delta [ppm]	DBE	Tentative Compound	W	HG	E
[M-H]⁺	1.90	C₆H₁₄N₄O₂	175.1192	175.1190	−0.27	2	Arginin	nd	nd	++
[M-H]⁺	2.09	C₅H₁₁NO₂	118.0869	118.0863	−5.51	1	L-valine	nd	++	+
[M-H]⁺	2.22	C₅H₉NO₂	116.0706	116.0706	−9.52	2	Proline	nd	nd	++
[M-H]⁺	2.88	C₁₀H₁₃N₅O₄	268.1048	268.1040	−2.88	7	Adenosine	nd	+++	++
[M-H]⁺	3.97	C₉H₁₁NO₃	182.0811	182.0812	0.38	5	L-tyrosine	nd	++	++
[M-H]⁺	4.60	C₉H₁₁NO₂	166.0869	166.0863	−3.91	5	L-phenylalanine	nd	++	+++
[M-H]⁺	5.29	C₃H₇NO₂S	122.0269	122.0270	1.04	1	Cysteine	++	nd	nd
[M-H]⁻	10.44	C₇H₆O₃	137.0221	137.0244	16.79	5	p-hydroxybenzoic acid	+	+	+
[M-H]⁺	12.62	C₁₁H₁₂N₂O₂	205.0973	205.0972	−0.71	7	L-tryptophan	nd	nd	+++
[M-H]⁺	12.83	C₂₀H₁₈NO₄	337.1305	337.1309	1.07	13	Berberine	nd	nd	++
[M-H]⁻	16.47	C₉H₈O₃	163.0407	163.0401	−3.85	6	p-coumaric acid	+	+	+
[M-H]⁻	21.98	C₁₅H₁₀O₅	269.0455	269.0455	0.17	11	Apigenin	nd	nd	+
[M-H]⁻	22.78	C₁₅H₁₀O₆	285.0416	285.0405	−3.98	11	Kaempferol	nd	nd	+
[M-H]⁻	22.78	C₁₅H₁₀O₆	285.0416	285.0405	−3.98	11	Luteolin	nd	nd	+
[M-H]⁻	25.34	C₁₈H₃₆O₂	283.2639	283.2643	1.25	1	Stearic acid	+	+	nd
[M-H]⁻	25.39	C₁₈H₃₄O₂	281.2516	281.2486	−10.61	2	Oleic acid	nd	+	+
[M-H]⁻	25.39	C₁₆H₃₂O₂	255.2353	255.2330	−9.16	1	Palmitic acid	nd	+	+
[M-H]⁻	34.59	C₁₆H₃₀O₂	253.2185	253.2173	−4.71	2	Palmitoleic acid	+	nd	nd
[M-H]⁻	37.69	C₁₈H₃₂O₂	279.2339	279.2330	−3.38	3	Linoleic 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.