Table 2 Exact masses of protonated [M + H]+ and deprotonated [M–H]– molecules, identified by UHPLC/ESI-Q-Orbitrap-HRMS, in the hydroalcoholic extract of H. lantanifolia.

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

Peak N°

Figure 1B

Compound

tR (min)

Formula

Exp. masses

Δppm

HCD, eV

Product-ions

Formula

m/z I(%)

Ref.

[M-H]–

[M + H]+

1

Dihydroxyphenyllactic acid c

2.83

C9H10O5

197.04445

-

0.53

30

[(M-H)-H2O]−

[(M-H)-CH2O2]−

[(M-H)-H2O-CO2]−

[(M-H)-CH2O2-CO]−

C9H7O4

C8H7O3

C8H7O2

C7H7O2

179.03427 (100)

151.03928 (4)

135.04420 (83)

123.04417 (71)

34

2

Caffeic acid a

4.19

C9H8O4

179.03423

-

0.34

10

[(M-H)-CO2]−

C8H7O2

135.04417 (100)

35

3

Apigenin C-diglucoside b, c

4.46

C27H30O15

-

595.16574

1.08

30

[(M + H)-H2O]+

[(M + H)−2H2O]+

[(M + H)−3H2O]+

[(M + H)−4H2O]+

[(M + H)-H2O -C4H8O4]+

[(M + H)−2H2O-C5H10O5]+

[(M + H)−3H2O-C6H10O5]+

[(M + H)−2C5H10O5]+

C27H29O14

C27H27O13

C27H25O12

C27H23O11

C23H21O10

C22H17O8

C21H15O7

C17H11O5

577.15381 (40)

559.14343 (37)

541.13293 (27)

523.12244 (18)

457.11192 (100)

409.09052 (19)

379.08005 (10)

295.05930 (11)

35

4

Rosmarinic acid a

5.46

C18H16O8

359.07614

-

1.1

30

[(M-H)-C9H6O3]-

[(M-H)-C9H8O4]-

[(M-H)-C9H8O4-H2O]-

[(M-H)-C9H8O4-CO2]-

C9H9O5

C9H7O4

C9H5O3

C8H7O2

197.04492 (15)

179.03427 (23)

161.02353 (100)

135.04416 (15)

36

5

Isorhamnetin rutinoside b, c

5.8

C28H32O16

623.16066

-

1.14

40

[(M-H)-C12H20O9]-

[(M-H)-C12H20O9-CH3]-•

[(M-H)-C12H20O9-CH3-CHO]-

[(M-H)-C12H20O9-CH3-C8H5O3]−

C16H11O7

C15H8O7

C14H7O6

C7H3O4

315.05078 (100)

300.02701 (11)

271.02471 (3)

151.00256 (1)

37

6

Derived from hydroxycinnamic acid c

6.22

C21H26O9

421.14931

-

0.99

10

[(M-H)-H2O]-

[(M-H)−2H2O]-

[(M-H)-C6H8O3]-

[(M-H)-C6H8O3-C6H10O2]-

[(M-H)-C6H8O3-C6H10O2-H2O]-

C21H23O8

C21H21O7

C15H17O6

C9H7O4

C9H5O3

403.13971 (100)

385.12939 (13)

293.10309 (9)

179.03421 (18)

161.02350 (19)

-

7

Jaceidin b, c

6.43

C18H16O8

-

361.09179

0.79

30

[(M + H)- CH3]+•

[(M + H)−2 CH3]+

[(M + H)- CH3-H2O]+•

C17H14O8

C16H11O8

C17H12O7

346.06732 (12)

331.04425 (3)

328.05737 (17)

37

8

Sarotrhin c

6.72

C18H16O8

359.07614

-

0.94

30

[(M-H)- CH3]-•

[(M-H)−2 CH3]-

[(M-H)−3 CH3]-•

[(M-H)−3 CH3-CO]-•

[(M-H)−3 CH3−2CO]-•

C17H12O8

C16H9O8

C15H6O8

C14H6O7

C13H6O6

344.05347 (12)

329.03012 (100)

314.00677 (48)

286.01175 (53)

258.01688 (6)

38

9

Cirsimaritine a

7.02

C17H14O6

313.07172

-

1.05

30

[(M-H)-CH3]−•

[(M-H)−2CH3]−

[(M-H)−2CH3-CO]−

[(M-H)−2CH3−2CO]−

[(M-H)- 2CH3-CO-C6H4O]−

C16H10O6

C15H7O6

C14H7O5

C13H7O4

C8H3O4

298.04794 (61)

283.02478 (100)

255.02980 (28)

227.03462 (8)

163.00285 (17)

39

10

Casticine b, c

7.11

C19H18O8

-

375.10744

0.88

30

[(M + H)-CH3]+•

[(M + H)−2CH3]+

[(M + H)-CH3-H2O]+•

C18H16O8

C17H13O8

C18H14O7

360.08295 (15)

345.05991 (7)

342.07297 (17)

37

11

Brickellin c

7.38

C20H20O9

-

405.11716

2.1

40

[(M + H)-CH3]+•

[(M + H)−2CH3]+

[(M + H)−2CH3-H2O]+

[(M + H)−2CH3-H2O-CO]+

C19H18O9

C18H15O9

C18H13O8

C17H13O7

390.09409 (1)

375.07059 (43)

357.06009 (57)

329.06512 (100)

34

  1. Identification criteria: a Confirmatory identification by comparison of retention times (tR) and mass spectra with those of reference substances: caffeic acid (≥ 98%), rosmarinic acid (≥ 97%), and cirsimaritin (≥ 98%). b Tentative identification on the basis of data from the scientific literature on species of the genus Hyptis. c Tentative identification on the basis of the study of exact masses and isotopic ratios.
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