. 2021 Aug 20;13(8):2870. doi: 10.3390/nu13082870

Table 1.

Chemical composition of raw extract (E1) and quantification of major compounds using HPLC-DAD-MS.

No	Compound Name	Retention Time [min]	UV-Vis Maxima [nm]	MS⁻ Ions	MS²⁻ Ions	MS³⁻ Ions	MS+ Ions	MS²⁺ Ions	MS³⁺ Ions	Content (μg/mg)	Quantification Standard	Ions Used for Quantifiaction
1	3-O-caffeoylquinic acid (neochlorogenic acid) ^s	16.2	242, 302, 324	353	191 b, 179, 135	-	355	163 b, 135	-	29.45 ± 0.57	chlorogenic acid	353, 707
2	5-O-caffeoylquinic acid (chlorogenic acid) ^s	22.8	242, 300, 325	353	191 b, 179, 135	-	355	163	-	136.47 ± 4.26	chlorogenic acid	353, 707
3	4-O-caffeoylquinic acid (cryptochlorogenic acid)	24.7	300,324	353	191, 179, 173 b	-	355	163	-	6.09 ± 0.17	chlorogenic acid	353, 707
4	O-mallonyl-O-caffeoylquinic acid isomer	28.9	300, 324	439	233, 395 b, 353	-	441	423 b, 404, 163	-	17.85 ± 0.56	chlorogenic acid	439, 879
5	O-caffeoylshikimic acid isomer	30.5	300, 326	335	135, 179 b	-	337	163	-	2.53 ± 0.07	chlorogenic acid	335, 667
6	O-mallonyl-O-caffeoylquinic acid isomer	32.7	305, 326	439	233, 353, 395 b	-	441	163, 193, 244, 396, 423,645	-	13.07 ± 0.77	chlorogenic acid	439, 878
7	myricetin3-O-galactoside ^s	36.3	265, 353	479	179, 316 b, 461	-	481	319	165	0.91 ± 0.03	hyperoside	479, 959
8	myricetin 3-O-glucoside ^s	36.9	265, 353	479	179, 205, 297, 271, 316 b, 383, 461	-	481	319	-	1.03 ± 0.02	hyperoside	479, 959
9	quercetin rhamnohexoside	40.5	264, 353	609	301 b	-	611	303 b, 345	-	0.41 ± 0.01	hyperoside	609, 1219
10	quercetin 3-O-galactoside (hyperoside) ^s	41.1	254, 262 sh, 353	463	301 b, 343, 179, 151, 229, 283, 255	-	465	303 b, 345	165 b, 195, 284	4.29 ± 0.10	hyperoside	463, 927
11	quercetin 3-O-rutinoside (rutin) ^s	41.4	slope	609	301 b, 179, 271, 343, 395, 457	-	611	465, 303 b	447, 303 b	1.97 ± 0.05	hyperoside	609, 1219
12	quercetin 3-O-glucoside (isoquercitrin) ^s	42.1	253, 264 sh, 353	463	301 b, 151, 179, 255, 273, 298, 344	-	465	303	-	2.33 ± 0.04	hyperoside	463, 927
13	quercetin 3-O-arabinoside (avicularin) ^s	44.5	265, 354	433	301	-	435	303	137, 229 b, 257, 285	1.17 ± 0.04	hyperoside	433, 867
14	kaempferol O-rhamnohexoside	45.8	265, 342	593	199, 257, 285 b, 327, 447, 486, 565, 286 b	-	595	287 b, 449	287	0.72 ± 0.01	hyperoside	593, 1187
15	quercetin O-malonylhexoside	46.1	264, 353	549	505 b, 301	301	551	303	-	0.26 ± 0.01	hyperoside	549, 1099
16	kaempferol 3-O-glucoside (astragalin) ^s	46.5	265, 343	447	284	-	449	287 b, 303	137, 191, 229 b	0.41 ± 0.01	hyperoside	447, 895
17	4,5-O-dicaffeoylquinic acid ^s	51.0	328, 389	515	173, 179, 203, 255, 299, 353 b, 404	135, 173 b	517	163, 296, 499 b	-	2.80 ± 0.30	chlorogenic acid	515, 1031
18	mirycetin p-coumaroylhexoside	52.6	259, 274, 281, 319, 321, 352	625	317, 479 b	179, 316 b, 461	627	309, 319 b, 489, 609	-	0.36 ± 0.02	hyperoside	625, 1251
19	caffeic acid derivative	53.6	296, 324	207		-	209		-	1.44 ± 0.04	chlorogenic acid	207, 415
20	undefined phenolic acid	54.8	281, 335	451	341	-	453	191, 301, 343 b, 435	191	0.58 ± 0.02	chlorogenic acid	451, 905
21	p-coumaroyl-caffeoylquinic acid	56.5	287, 315	499	173, 337 b	173	501	321, 483 b	147, 303 b	1.17 ± 0.20	chlorogenic acid	499, 999
22	quercetin p-coumaroylhexoside	58.0	256, 281, 321, 354	609	463, 301 b	-	303	165, 221, 267 b, 393, 428, 459	-	0.65 ± 0.02	hyperoside	609, 301

b—base peak (the most abundant ion in the recorded spectrum); in bold—ions subjected to MS³ fragmentation; ^s—comparison of retention time with the standard was conducted; sh—shoulder in UV-vis spectrum.