. 2019 Sep 16;9(9):186. doi: 10.3390/metabo9090186

Table 2.

Tentatively identified metabolites from 15-min and 31-min prep-HPLC sub-fractions of the 40% MeOH SPE eluate.

Fractions	No ^a	Putative Identification	UHPLC-LTQ-IT-MS/MS						UHPLC-Q-Orbitrap-MS				ID ^h
Fractions	No ^a	Putative Identification	RT ^b (min)	m/z Nega ^c	m/z Posi ^d	M.W. ^e	MSⁿ Fragment Pattern	UV (nm)	RT (min)	m/z Nega	M.F.b ^g	Δppm	ID ^h
15 min	1	Ethyl gallate	6.59	197	199	198	159 [posi] ^f	217	5.10	197.0449	C₉H₁₀O₅	2.2	STD
	2	Myricetin-3-O-galactoside	6.95	479	481	480	319 [posi]	215,357	5.34	479.0837	C₂₁H₂₀O₁₃	–0.3	STD
	3	N.I. 1	7.17	343	345	344	269	247	-	-	-	-	-
	8	N.I. 2	7.60	413	415	414	311	-	-	-	-	-	-
	9	Quercetin-3-O-glucuronide	7.60	477	479	478	301	-	5.87	477.0685	C₂₁H₁₈O₁₃	–0.2	STD
31 min	14	Luteolin-7-O-glucuronide	8.08	461	463	462	285, 267	-	6.32	461.0734	C₂₁H₁₈O₁₂	0.2	STD
	16	Pinosylvin diglucoside	8.13	581 [M+COOH]⁻	537	536	375 > 213 [posi]	214,274	6.44	581.1887	C₂₆H₃₂O₁₂	–0.8	CCD
	21	N.I. 7	8.61	327	329	328	-	-	-	-	-	-	-
	22	Platyphyllonol	8.64	313	315	314	297 [posi]	205,366	6.53	313.1449	C₁₉H₂₂O₄	0.5	CCD
	49	N.I. 17	8.36	447	449	448	317	-	-	-	-	-	-
	50	N.I. 18	8.53	405	407	406	303	295	-	-	-	-	-
	51	Myricetin	8.97	317	319	318	289	-	6.38	317.0669	C₁₅H₁₀O₈	–0.2	STD
	52	N.I. 19	8.97	287	289	288	153 [posi]	-	-	-	-	-	-
	53	N.I. 20	7.94	542	-	-	466	215,247,362	-	-	-	-	-

^a Number is based on Table S2. Newly detected metabolites are numbered from 49 to 53. ^b Retention time. ^c Ion detected in negative mode. ^d Ion detected in positive mode. ^e Molecular weight. ^f MSⁿ fragment patterns detected in positive mode. ^g Molecular formula. ^h Identification.