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. 2023 Mar 25;15(4):1063. doi: 10.3390/pharmaceutics15041063

Table 2.

Compounds identification by (HR) LC-ESI-QTOF MS/MS in P. spinosa fruit extract.

Compound
No.		 Rt
min		 Identity [M-H]− §
m/z 		Molecular
Formula		 Δ ppm MS/MS §,*
m/z 		References Identification Confidencelevel #
1 6.59 vanillic acid-O-glucopyranoside 329.0877 C14H18O9 −0.2134 167.0349(100) [1,32] 2
2 6.83 caffeoylquinic acid 353.0879 C16H18O9 −0.0047 191.0561(78)/179.0342(44) [1] 2
3 7.43 phenolic glycoside 313.0932 C14H18O8 - 59.0140(100)/101.0245(39) [18] 3
4 7.68 3-O-caffeoylquinic acid 353.0885 C16H18O9 −0.3257 191.0563(100)/179.0353(53) [1,32,33,34] 1
5 9.21 coumaroylquinic acid isomer 337.0930 C16H18O8 −0.3320 163.0401(100)/119.0505(64) [18] 2
6 9.74 3-p-coumaroylquinic acid 337.0940 C16H18O8 −0.2511 163.0403(100)/119.0504(48) [1,32,33,34] 2
7 10.27 unknown 469.0979 C20H22O13 - 191.0558(100)/59.0140(11) - 4
8 10.53 caffeic acid hexoside 341.0878 C15H18O9 0.0021 179.0346(100)/135.0448(35) [1] 2
9 10.67 unknown 391.1251 C16H24O11 - 44.9995(100) - 4
10 10.84 caffeoylquinic acid hexoside 515.1399 C22H28O14 −1.370 179.0339(100)/341.0853(35)/191.0554(17) [18] 3
11 11.18 3-O-feruloylquinic acid 367.1043 C17H20O9 −0.4858 193.0516(100)/134.0372(77) [1,32,33,34] 2
12 11.33 5-O-caffeoylquinic acid 353.0884 C16H18O9 0.5943 191.0561(100)/179.0347(55) [1,32,34] 1
13 11.55 hydroxybenzoyl-hexosyl-hexoside 461.1302 C19H26O13 −0.4844 121.0295(100) [32,35] 3
14 11.73 barlerin isomer I 447.1508 C19H28O12 −0.7799 71.0141(100)/101.0242(41) [32,36] 3
15 12.29 barlerin isomer II 447.1508 C19H28O12 −0.7799 101.0242(100)/71.0146(46) [32,36] 3
16 13.62 4-p-coumaroylquinic acid 337.0940 C16H18O8 −0.2511 173.0461(100)/163.0403(32) [1,32,33,34] 2
17 14.94 caffeoylshikimic acid isomer I 335.0773 C16H16O8 0.0590 179.0352(100)/135.0448(75)/161.0247(43) [1,32,37] 2
18 15.59 caffeoylshikimic acid isomer II 335.0773 C16H16O8 0.1590 161.0247(100)/135.0448(20)/179.0339(15) [1,32,37] 2
19 16.15 ethyl caffeoylquinate 381.1186 C18H22O9 −0.5058 161.0246(100) [32,38] 3
20 18.89 quercetin hexosyl-rhamnoside 609.1468 C27H30O16 0.6916 300.0272(100)/301.0344(39)/343.0440(21) [1,32,34] 2
21 19.25 quercetin-3-O-rutinoside 609.1458 C27H30O16 −0.3084 300.0269(100)/301.0342(60)/343.0458(17) [1,32,33,34] 1
22 19.48 quercetin-3-O-glucoside 463.0886 C21H20O12 0.4004 300.0270(100)/301.0322(41) [1,32,33,34] 1
23 19.70 quercetin pentosyl-hexoside 595.1303 C26H28O16 −0.1584 300.0280 (100)/301.0322(15)/415.0632(12) [1,32,33,34] 2
24 19.83 quercetin hexoside 463.0879 C21H20O12 −0.2996 300.0260(100)/301.0363(37) [32,34] 2
25 20.73 quercetin pentoside 433.0773 C20H18O11 −0.3349 300.0277(100)/301.0366(37) [1,32,34] 2
26 21.18 quercetin pentoside 433.0779 C20H18O11 −0.3249 300.0280(100) [1,32,33] 2
27 21.54 quercetin pentoside 433.0784 C20H18O11 0.7651 300.0274(100)/301.0354(72) [1,32,33] 2
28 21.68 quercetin hexosyl-rhamnoside 609.1457 C27H30O16 −0.4084 301.0360(100)/300.0255(98) [1,32,33] 2
29 22.09 quercetin-3-O-rhamnoside 447.1006 C21H20O11 0.0427 300.0267(100)/301.0351(71) [1,32,33,34] 1
30 22.63 quercetin acetyl hexoside 505.0992 C23H22O13 0.3318 300.0261(100)/271.0227(30) [1,32,34] 2
31 25.96 quercetin acetyl hexosyl-rhamnoside 651.1561 C29H32O17 −0.5137 301.0349(100)/300.0267(50)/609.1430(15) [1,32,34] 2

§ experimental results; * in brackets the relative intensity; # according to Blaženović et al. [31].