Skip to main content
. 2021 Nov 6;26(21):6716. doi: 10.3390/molecules26216716

Table 2.

Tentative phenolic compounds identified by ESI-QTOF using direct infusion analysis.

Sample Tentative Identification Elemental Formula Compound Ion m/z Experimental m/z Theoretical Tentative Error ppm
Leaching Crude Extract Quercetin-3-D-Galactoside C21H20O12 [M-H]− 463.1211 463.1211 * 0
Malvidin-3-Glucoside C23H25O12 [M+H]+ 331.0715 331.0641 * −22.3
Delphinidin 3-Glucoside C21H20O12 [M+H]+ 303.0402 303.0402 * 0
Cyanidin 3-Glucoside C21H21O11+ [M-H]− 447.1285 447.1242 * −9.61
Petunidin-3-O-β-Glucoside C22H23O12 [M-H]− 447.1285 447.1033 -
Gallic acid C7H6O5 [M-H]− 169.0686 169.0606 -
Sinapic acid C11H12O5 [M-H]− 223.0993 223.0607 -
Genistein C15H10O5 [M-H]− 269.021 269.0455 -
Protocatechuic acid C7H6O4 [M-H]− 153.0649 153.0188 -
Rutin C27H30O16 [M-H]− 609.1525 609.1461 -
Naringenin C15H12O5 [M-H]− 271.0737 271.0612 -
Catechin C15H14O6 [M-H]− 289.1219 289.0712 -
Glycitein C16H12O5 [M+H]+ 285.0356 285.0749 -
Myricetin C15H10O8 [M-H]− 317.0705 317.0303 -
Ferulic acid C10H10O4 [M-H]− 193.0635 193.0506 -
Daidzin C21H20O9 [M-H]− 415.09 415.1 -
p-coumaric acid C9H8O3 [M-H]− 163.1649 163.0395 -
Caffeic acid C15H10O4 [M-H]− 179.1075 179.0345 -
Rosmarinic acid C18H16O8 [M-H]− 359.1975 359.0767 -
Leaching Pure Extract Quercetin-3-D-Galactoside C21H20O12 [M-H]− 463.1255 463.1211 * −9.5
Malvidin-3-Glucoside C23H25O12 [M+H]+ 331.0715 331.0641 * −22.3
Delphinidin 3-Glucoside C21H20O12 [M+H]+ 303.0438 303.0402 * −11.8
Cyanidin 3-Glucoside C21H21O11+ [M-H]− 447.1328 447.1242 * −9.61
Petunidin-3-O- β -Glucoside C22H23O12 [M-H]− 447.1422 447.1033 -
Gallic acid C7H6O5 [M-H]− 169.0713 169.0606 -
Protocatechuic acid C7H6O4 [M-H]− 153.07 153.0188 -
Rutin C27H30O16 [M-H]− 609.1423 609.1461 -
Naringenin C15H12O5 [M-H]− 271.0737 271.0612 -
Rosmarinic acid C18H16O8 [M-H]− 359.2091 359.0767 -
Catechin C15H14O6 [M-H]− 289.1184 289.0712 -
Glycitein C16H12O5 [M+H]+ 285.0356 285.0749 -
Myricetin C15H10O8 [M-H]− 317.0823 317.0303 -
Ferulic acid C10H10O4 [M-H]− 193.1005 193.0506 -
SFE Crude Extract Quercetin-3-D-Galactoside C21H20O12 [M-H]− 463.0462 463.0876 * 89.4
Cyanidin 3-Glucoside C21H21O11+ [M-H]− 447.0592 447.1242 * 145.3
Gallic acid C7H6O5 [M-H]− 169.0207 169.0606 -
Caffeic acid C15H10O4 [M-H]− 179.0829 179.0345 -
Daidzin C21H20O9 [M-H]− 415.0513 415.1 -
Sinapic acid C11H12O5 [M-H]− 223.0014 223.0607 -
Naringenin C15H12O5 [M-H]− 271.0333 271.0612 -
Rosmarinic acid C18H16O8 [M-H]− 359.1432 359.0767 -
Catechin C15H14O6 [M-H]− 289.0766 289.0712 -
Myricetin C15H10O8 [M-H]− 317.0568 317.0303 -
Ferulic acid C10H10O4 [M-H]− 193.0436 193.0506 -
SFE Pure Extract Quercetin-3-D-Galactoside C21H20O12 [M-H]− 463.0462 463.0872 * 89.4
Cyanidin 3-Glucoside C21H21O11+ [M-H]− 447.0679 447.1242 * 125.9
Gallic acid C7H6O5 [M-H]− 169.0367 169.0606 -
Caffeic acid C15H10O4 [M-H]− 179.0801 179.0345 -
Daidzin C21H20O9 [M-H]− 415.06 415.1 -
Sinapic acid C11H12O5 [M-H]− 223.0443 223.0607 -
Naringenin C15H12O5 [M-H]− 271.0333 271.0612 -
Rosmarinic acid C18H16O8 [M-H]− 359.1432 359.0767 -
Catechin C15H14O6 [M-H]− 289.0662 289.0712 -
Myricetin C15H10O8 [M-H]− 317.0239 317.0303 -
Ferulic acid C10H10O4 [M-H]− 193.0721 193.0506 -

SFE: Supercritical fluid extraction, * symbol indicates the theoretical m/z obtained with pure standards, while theoretical m/z without the symbol was obtained from MoNa-Mass Bank of North America (https://mona.fiehnlab.ucdavis.edu/) (accessed on 7 July 2021), tentative error ppm was calculated only for the compounds identified with pure standards.