. 2015 Apr 22;13(4):2541–2558. doi: 10.3390/md13042541

Table 4.

Putative nature of non-pigment metabolites present in the Pp ethanol extract according to the comparison of MS^E data, mass data from the literature [37,38,39,40,41], and most probable formula proposed by the Mass Fragment software.

Peak	Rt (min)	Major ions ( m/z)		Empirical formula		Tentative identification		Mass error (ppm)
Peak	Rt (min)	1	2	1	2	1	2	1	2
1	0.32	277.0908	-	C₉H₁₈O₈Na	-	C₉H₁₈O₈Na [M + Na]⁺	-	3.25	-
2	0.64	376.2599	398.2419	C₂₁H₃₄N₃O₃	C₂₁H₃₃N₃O₃Na	C₂₁H₃₄N₃O₃ [M + H]⁺	C₂₁H₃₄N₃O₃Na [M + Na]⁺	0.27	0.25
3	3.17	377.2693	399.2515	C₂₃H₃₇O₄	C₂₃H₃₆O₄Na	Butylundecylphthalate [M + H]⁺	Butylundecylphthalate [M + Na]⁺	0.27	1.00
4	3.42	379.2845	401.2672	C₂₃H₃₉O₄	C₂₃H₃₈O₄Na	2-Arachidonoylglycerol [M + H]^+a	2-Arachidonoylglycerol [M + Na]^+a	0.79	1.00
5	3.46	303.2329	325.2136	C₂₀H₃₁O₂	C₂₀H₃₀O₂Na	Eicosapentenoic acid [M + H]^+a	Eicosapentenoic acid [M + Na]^+a	1.65	2.15
6	3.61	353.2668	-	C₁₇H₃₃N₆O₂	-	C₁₇H₃₂N₆O₂ [M + H]⁺	-	0.85	-
7	3.68	305.2482	327.2288	C₂₀H₃₃O₂	C₂₀H₃₂O₂Na	Arachidonoic acid [M + H]⁺^a	Arachidonoic acid [M + Na]^+a	0.33	3.67
8	3.80	413.2671	-	C₂₄H₃₈O₄Na	-	Diisooctyl phthalate [M + H]⁺^b	-	2.18	-
10	4.20	338.3425	360.3244	C₂₂H₄₄NO	C₂₂H₄₃NONa	Erucamide [M + H]⁺^b	Erucamide [M+Na]^+b	0.59	0.56
11	4.31	1007.5737	-	C₅₅H₈₄O₁₅Na	-	Digalactosyldiacylglycerol [M + Na]⁺ (40:5) [37,38,39,40]	-	2.88	-
12	4.42	1009.5861	-	C₅₅H₈₆O₁₅Na	-	Digalactosyldiacylglycerol [M + Na]⁺ (40:9) [37,38,39,40]	-	0.30	-
13	4.47	947.5701	-	C₅₀H₈₄O₁₅Na	-	Digalactosyldiacylglycerol [M + Na]⁺ (35:5) [37,38,39,40]	-	0.74	-
14	4.61	961.5868	-	C₅₁H₈₆O₁₅Na	-	Digalactosyldiacylglycerol [M + Na]⁺ (36:5) [37,38,39,40]	-	0.42	-
15	4.74	963.6005	-	C₅₁H₈₈O₁₅Na	-	Digalactosyldiacylglycerol [M + Na]⁺ (36:4) [37,38,39,40]	-	1.66	-
16	4.80	685.4784	939.5999	C₃₉H₆₂N₆O₃Na	C₄₉H₈₈O₁₅Na	C₃₉H₆₂N₆O₃Na [M + Na]⁺	Digalactosyldiacylglycerol [M + Na]⁺ (34:3) [37,38,39,40]	0.44	2.34
17	4.97	687.4990	-	C₄₃H₆₈O₅Na	-	Diacylglycerol [M + Na]⁺ (40:8)^a [38,39]	-	3.78	-
18	5.03	637.4825	-	C₃₉H₆₆O₅Na	-	Diacylglycerol [M + Na]⁺ (40:8)^a [38,39]	-	2.67	-
21	5.64	591.4996	-	C₃₇H₆₇O₅	-	Diacylglycerol [M + H]⁺ (34:3)^a [38,39]	-	1.18	-
22	5.82	726.6608	748.6443	C₄₄H₈₈NO₆	C₄₄H₈₇NO₆Na	Gracilamide B (+ OH -H + CH₂) [M + H]⁺ [41]	Gracilamide B (+ OH -H + CH₂) [M+Na]⁺ [41]	0.69	1.60
23	5.98	696.6515	718.6335	C₄₃H₈₆NO₅	C₄₃H₈₅NO₅Na	Gracilamide B [M + H]⁺ [41]	Gracilamide B [M+Na]⁺ [41]	1.29	1.39
24	6.24	710.6680	732.6506	C₄₄H₈₈NO₅	C₄₄H₈₇NO₅Na	Gracilamide B (+ CH₂) [M + H]⁺ [41]	Gracilamide B (+ CH2) [M + Na]⁺ [41]	2.53	3.28
28	6.87	967.6772	-	C₆₃H₉₂O₆Na	-	Triacylglycerol [M + Na]⁺ (60:15)^a [39]	-	2.07	-
31	8.04	971.7145	-	C₆₃H₉₆O₆Na	-	Triacylglycerol [M + Na]⁺ (60:13)^a [39]	-	4.12	-
32	8.44	921.6916	-	C₅₉H₉₄O₆Na	-	Triacylglycerol [M + Na]⁺ (56:10) ^a [39]	-	3.47	-
33	8.81	973.7232	-	C₆₃H₉₈O₆Na	-	Triacylglycerol [M + Na]⁺ (60:12) ^a [39]	-	2.98	-
34	9.29	923.7145	-	C₅₉H₉₆O₆Na	-	Triacylglycerol [M + Na]⁺ (56:9) ^a [39]	-	4.33	-
35	9.52	771.6071	-	C₅₃H₈₀O₂Na	-	Plastoquinone [M + Na]⁺	-	1.94	-

^a Lipid Data Bank; ^b Background ion list Waters.