Table 4.

Identification of chemical constituents in the T33 extract by liquid chromatography-tandem mass spectrometry (UHPLC-q-TOF-MS/MS).

Peak	tR (min)	Tentative identified compound	Formula	Deprotonated molecular ion [M – H]− (m/z)		Error (Δ ppm)	MS2 product ions (m/z)	References
				Measured	Theoretical
1	0.594	Quinic acid	C7H12O6	191.0567	191.0561	3.08	173 [M – H –H2O]−	(63)
2	2.304	Syringic acid hexoside isomer I	C15H20O10	359.1002	359.0984	5.09	197 [M – H – hexose]−, 161 [M – H – hexose – 2H2O]−	(64)
3	2.439	Syringic acid hexoside isomer II	C15H20O10	359.1001	359.0984	4.82	197 [M – H – hexose]−, 161 [M – H – hexose – 2H2O]−	(64)
4	2.625	1-Ethyl citrate	C8H12O7	219.0521	219.0510	4.90	111 [M –H – ethyl acetyl – 2H2O]−	(65)
5	2.821	4-O-Caffeoylquinic acid (cryptochlorogenic acid)	C16H18O9	353.088	353.0878	0.55	191 [M – H – caffeoyl]−, 179 [M – H – quinoyl]−, 161 [M – H – quinoyl – H2O]−	(63)
6	2.986	Caffeoyl hexoside	C15H18O9	341.0883	341.0878	1.45	179 [M – H –hexose]−	(66)
7	3.175	Hydroxybenzoic acid	C7H6O3	137.025	137.0244	4.20	93 [M – H –CO2]−
8	3.211	Gallic acid	C7H6O5	169.0133	169.0142	−5.60	151 [M – H – H2O]−, 125 [M – H – CO2]−	(67)
9	3.470	4-Hydroxycinnamic acid (p-coumaric acid)	C9H8O3	163.0404	163.0401	2.04	93 [M – H – C3H2O2]−
10	3.507	3-O-Caffeoylquinic acid (chlorogenic acid)	C16H18O9	353.089	353.0878	3.38	191 [M – H – caffeoyl]−, 161[M – H – quinoyl – H2O]−	(63)
11	3.702	Acetyl quinic acid	C9H14O7	233.0672	233.0667	2.24	191 [M – H – acetyl]−	(68)
12	4.054	5-O-Caffeoylquinic acid (neochlorogenic acid)	C16H18O9	353.0885	353.0878	1.97	191 [M – H – caffeoyl]−, 173 [M – H – caffeoyl – H2O]−, 161 [M – H – quinoyl – H2O]−	(63)
13	4.295	Syringaldehyde	C9H10O4	181.0511	181.0506	2.58	163 [M – H – H2O]−
14	4.352	Caffeic acid	C9H8O4	179.0359	179.0350	4.89	135 [M – H – CO2]−	(69)
15	4.849	Caffeoylshikimic acid	C16H16O8	335.0779	335.0772	1.96	179 [M – H – shikimoyl]−, 135 [M – H – shikimoyl – CO2]−	(64)
16	4.908	Acetyl quinic acid derivative	C10H16O7	247.0834	247.0823	4.33	191 [M – H – acetyl]−
17	4.984	Caffeoylshikimic acid	C16H16O8	335.0774	335.0772	0.47	179 [M – H – shikimoyl]−, 161 [M – H – shikimoyl – H2O]−	(64)
18	5.099	Methyl caffeoyl quinate	C17H20O9	367.1035	367.1034	0.21	191 [M – H – caffeoyl – CH3]−, 179 [M – H – methylquinate]−, 161 [M – H – methylquinate – H2O]−, 135 [M – H – methylquinate – CO2]−	(70)
19	5.293	Acetyl quinic acid derivative	C10H16O7	247.0825	247.0823	0.69	191 [M – H – acetyl]−
20	5.399	Rutin	C27H30O16	609.1466	609.1461	0.81	301 [M – H – rutinoside]−, 300 [M – H – rutinoside – H]−	(71)
21	5.578	Quercetin hexoside	C21H20O12	463.0879	463.0877	0.54	301 [M – H – hexoside]−, 300 [M – H – hexoside – H]−, 271 [M – hexoside – CH2O]−, 255 [M – hexoside – CH2O – CO + H2O]−	(71)
22	5.693	Methyl feruloyl quinate isomer I	C18H22O9	381.1186	381.1191	−1.37	161 [M – H – methylquinate – CH3– H2O]−, 135 [M – H – methylquinate – CH3– CO2]−	(70)
23	5.819	Sinapic acid	C11H12O5	223.0607	223.0612	−2.23	179 [M –H – CO2]−	(76)
24	5.935	Methyl feruloyl quinate isomer II	C18H22O9	381.1202	381.1191	2.82	179 [M –H – methylquinate – CH3]−, 161 [M – H – methylquinate – CH3– H2O]−, 135 [M – H – methylquinate – CH3– CO2]−	(70)
25	6.171	Rosmarinic acid	C18H16O8	359.0783	359.0772	2.95	197 [M –H – caffeoyl]−, 179 [M – H – hydrocaffeoyl−, 161 [M – H – caffeoyl – H2O]−, 135 [M – H – hydrocaffeoyl – CO2]−	(72, 73)
26	6.416	Dihydrocaffeic acid	C9H10O4	181.0505	181.0506	−0.73	137 [M – H – CO2]−	(69)
27	6.498	Methyl feruloyl hexoside	C17H22O9	369.1191	369.1191	0.01	207 [M – H – hexose]−
28	6.808	Not identified	C41H72O10	723.5037	723.5053	−2.18
29	7.837	Ethyl caffeate	C11H12O4	207.0668	207.0663	2.30	161 [M – H – C2H6O]−, 133 [M – H – C3H5O2]−	(74)
30	9.051	Phytuberin	C17H26O4	293.1773	293.1758	5.00	236 [M – H – acetate]−, 221 [M – H – acetate – CH3]−, 192 [M – H –isopropyl acetate]−	(75)