Table 1.

Tentatively identified metabolites in 6 plant families that contributed to family clusters by PLS-DA.

No.	Putative Identification a	RT b (min)	UHPLC-LTQXL-IT-MS/MS					p-Value	Id g
			m/z Posi c	m/z Nega d	M.W. e	MSn Fragment Pattern f	UV (nm)
1	Quinic acid	1.02	-	191	192	173	214, 279	9.00E-04	Ref. [33]
2	Gallic acid	1.37	-	169	170	-	226, 272	3.00E-04	STD
3	6-Hydroxykaempferol-O-galloylhexoside	7.09	617	615	616	463 > 301	221, 265, 352	2.00E-04	Ref. [32]
4	Quercetin-3-O-arabinoside	7.89	435	433	434	301	239, 368	8.00E-06	Ref. [35]
5	Quercetin-3-O-rhamnoside	8.08	449	447	448	301 > 151	232, 277	4.00E-06	Ref. [35]
6	Dicaffeoylquinic acid	8.28	517	515	516	353 > 191	214, 322	4.90E-03	Ref. [33]
7	Kaempferol-3-O-rhamnoside	8.61	433	431	432	285	228, 280	3.40E-03	Ref. [35]
8	Kaempferol derivatives	8.63	479	477	478	431 > 285	271, 281	4.60E-03	Ref. [35]
9	Catechin	8.72	291	289	290	245	213, 303	2.90E-03	Ref. [36]
10	Isorhamnetin	8.74	317	315	316	300	366	4.00E-04	Ref. [32]
11	Digalloyl-hexoside	8.8	485	483	484	169	276	2.29E-02	Ref. [34]
12	N.I. 1	8.96	601	599	600	301 > 151	214, 268	1.60E-03
13	Kaempferol-7-O-rutinoside	9.34	595	593	594	447 > 285	276	2.00E-09	Ref. [33]
14	Quercetin	9.69	303	301	302	151	214, 274	7.00E-04	STD
15	Genistein	10.47	271	269	270	253, 243, 215, 153	285, 318	3.70E-03	STD
16	Patuletin	10.59	333	331	332	287	269, 316	8.40E-03	Ref. [32]
17	Kaempferol	10.63	287	285	286	-	279	4.21E-02	STD
18	N.I. 2	10.77	229	227	228	165 > 111	202, 280	7.00E-04
19	N.I. 3	10.88	329	327	328	197, 291	202, 279	3.00E-04
20	N.I. 4	11.95	309	307	308	289 > 271	206, 282, 314	1.57E-02
21	N.I. 5	12.97	313	311	312	293 > 275	218, 366	1.35E-02
22	N.I. 6	13.78	315	313	314	201	221, 279	5.00E-04
23	N.I. 7	14.53	529	527	528	277 > 233	226, 280	7.00E-04
24	N.I. 8	14.57	295	293	294	275, 195	226, 280	3.80E-03

^a Putative metabolites based on variable importance projection (VIP) analysis with cutoff value of 0.7 and a p-value <0.05. ^b Retention time. ^c Molecular ion detected in positive mode, [M + H]⁺. ^d Molecular ion detected in negative mode, [M − H]⁻. ^e Molecular weight. ^f MSⁿ fragment patterns detected in negative ion mode. ^g Identification: STD, standard compound/Ref., references.