Table 3 Exact masses of protonated [M + H]+ and deprotonated [M – H]– molecules, identified by UHPLC/ESI-Q-Orbitrap-HRMS, in the hydroalcoholic extract of A. popayanensis.

From: Chemical composition and in vitro bioactivities of hydroalcoholic extracts from Turnera pumilea, Hyptis lantanifolia, and Ageratina popayanensis cultivated in Colombia

Peak N°

Figure 1C

Compound

tR (min)

Formula

Exp. masses

Δppm

HCD, eV

Product-ions

Formula

m/z I(%)

Ref.

[M-H]–

[M + H]+

1

Caffeoyl quinic acid b, c

3.24

C16H18O9

353.08755

-

0.79

20

[(M-H)-C9H6O3]−

[(M-H)-C7H10O5]−

[(M-H)-C7H10O5-H2O]−

[(M-H)-C7H10O5-CO2]−

C7H11O6

C9H7O4

C9H5O3

C8H7O2

191.05533 (100)

179.03416 (71)

161.02348 (5)

135.04411 (24)

40

2

Chlorogenic acid a

3.79

C16H18O9

353.08749

-

2.22

20

[(M-H)-C9H6O3]−

C7H11O6

191.05533 (100)

41

3

Caffeoyl quinic acid isomer b, c

3.79

C32H36O18

707.18219

-

0.99

10

[(M-H)-C16H18O9]−

[(M-H)-C16H18O9-C9H6O3]−

C16H17O9

C7H11O6

353.08752 (45)

191.05533 (100)

40

4

Caffeic acid a

4.13

C9H8O4

179.03421

-

1.81

10

[(M-H)-CO2]−

C8H7O2

135.04413 (100)

-

5

p-Coumaric acid a

4.74

C9H7O3

163.03897

-

1.40

10

[(M-H)-CO2]−

C8H7O

119.04920 (100)

40

6

3,4-dicaffeoylquinic acid a

5.05

C25H24O12

515.11908

-

1.31

20

[(M-H)- C9H6O3]-

[(M-H)- C9H6O3-H2O]−

[(M-H)−2C9H6O3]-

[(M-H)-C16H16O8]-

[(M-H)−2C9H6O3-H2O]−

[(M-H)-C16H16O8-CO2]-

C16H17O9

C16H15O8

C7H11O6

C9H7O4

C7H9O5

C8H7O2

353.08762 (100)

335.07718 (10)

191.05539 (31)

179.03418 (33)

173.04471 (26)

135.04407 (6)

41

7

Rutin a

5.37

C27H30O16

-

611.15936

2.12

10

[(M + H)-C6H10O4]+

[(M + H)-C6H10O4-C6H10O5]+

C21H21O12

C15H11O7

465.10172 (11)

303.04922 (100)

42

8

Dicaffeoylquinic acid isomer b, c

5.39

C25H24O12

515.11896

-

1.07

20

[(M-H)-C9H6O3]−

[(M-H)−2C9H6O3]−

[(M-H)-C16H16O8]−

[(M-H)−2 C9H6O3-H2O]−

[(M-H)-C16H16O8-CO2]−

C16H17O9

C7H11O6

C9H7O4

C7H9O5

C8H7O2

353.08759 (100)

191.05533 (7)

179.03416 (22)

173.04471 (33)

135.04404 (4)

40

9

Kaempferol 3-rutinoside a

5.73

C27H30O15

-

595.16528

1.83

30

[(M + H)-C6H10O4]+

[(M + H)- C6H10O4- C6H10O5]+

C21H19O11

C15H9O6

447.09277 (10)

285.03998 (100)

42

  1. Identification criteria: a Confirmatory identification by comparison of retention times (tR) and mass spectra with those of reference substances: chlorogenic acid (≥ 99%), caffeic acid (≥ 98%), p-coumaric acid (≥ 98%), 3,4-dicaffeoylquinic acid (≥ 95%), rutin (≥ 94%), and kaempferol-3-rutinoside (≥ 98%). b Tentative identification on the basis of data from the scientific literature on species of the genus Ageratina. c Tentative identification on the basis of the study of exact masses and isotopic ratios. HCD, high-energy collision dissociation cell.
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