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. 2021 May 27;26(11):3210. doi: 10.3390/molecules26113210

Table 1.

Characterization of polyphenolic compounds and free amino acids in the red-berry extract.

Compound Assignment RT 1 (min) Molecular Formula [M + H]+
Theoretical		 [M + H]
Identified		 MS/MS Identification 2 Content mg/100 g
Anthocyanins
Delphinidin-3-O-glucoside 7.9 C21H21O12 465.1028 465.1042 303 MS/MS (1) 37.4 ± 2.3
Delphinidin-3-O-rutinoside 8.6 C27H31O16 611.1607 611.1610 303/465 MS/MS (2) 89.4 ± 7.6
Cyanidin-3-O-glucoside 9.5 C21H21O11 449.1083 449,1089 287 Std 28.2 ± 2.9
Cyanidin-3-O- rutinoside 10.5 C27H31O15 595.1657 595.1661 287/449 MS/MS (2) 69.9 ± 5.5
Cyanidin 3-O-arabinoside 11 C20H19O10 419.0973 419.0977 287 MS/MS (1) 3.53 ± 0.4
Peonidin-3-O-glucoside 12.3 C22H23O11 463.1243 463.1235 301 Std 33.3 ± 2.8
Peonidin 3-O-rutinoside 13.6 C28H33O15 609.1819 609.1820 301/463 MS/MS (1) 4.46 ± 0.2
Peonidin-3-O-arabinoside 14.2 C21H21O10 433.1141 433.1129 301 MS/MS (3) 11.5 ± 1.0
Flavonols
Myricetin-3-O-rutinoside 18.8 C27H30O17 627.1556 627.1560 319/481 MS/MS (4) 9.12 ± 0.7
Myricetin-3-O- galactoside 19.2 C21H20O13 481.0977 481.0961 319 MS/MS (4) 7.78 ± 1.3
Myricetin-3-O- glucoside 19.8 C21H20O13 481.0977 481.0983 319 MS/MS 7.38 ± 1.5
Quercetin-3-O rutinoside 22.1 C27H31O16 611.1607 611.1599 303 MS/MS (4) 5.73 ± 1.2
Quercetin-3-O-galactoside 23.2 C21H20O12 465.1028 465.1035 303 MS/MS (5) 10.9 ± 2.1
Quercetin-3-O-glucoside 23.6 C21H20O12 465.1028 465.1042 303 Std 3.18 ± 0.5
Quercetin-3-O-glucuronide 24.1 C21H18O13 479.0820 479.0836 303 MS/MS 0.67 ± 0.4
Quercetin pentoside 25.2 C20H18O11 435.0922 435.0937 303 MS/MS 0.95 ± 0.3
Quercetin pentoside 25.9 C20H18O11 435.0922 435.0934 303 MS/MS 0.93 ± 0.3
Quercetin pentoside 26.6 C20H18O11 435.0922 435.0926 303 MS/MS 0.62 ± 0.2
Kaempferol-3-O-glucoside 27.0 C21H20O11 449.109 449.1078 287 MS/MS 0.90 ± 0.2
Quercetin 38.3 C15H10O7 303.0499 303.0512 . Std 1.18 ± 0.4
Flavan-3-ols
Epicatechin 15.8 C15H14O6 291.0863 291.0880 121/139 Std 3.84 ± 0.8
Amino acids
l- phenylalanine 5.2 C9H11NO2 166.0863 166.0861 120 Std 3.89 ± 0.4
l- tryptophan 8.3 C11H12N2O2 205.0976 205.0980 146 Std 1.28 ± 0.2

1 RT, retention time. 2 Identification was confirmed according to the standard (Std) and/or MSn fragmentation pattern previously described by other authors: (1) [20]; (2) [19]; (3) [23]; (4) [24]; (5) [25].