Table 1 Tentatively identified secondary metabolites from the methanol and aqueous extracts of Scabiosa atropurpurea aerial parts (common components only).

From: Comparative UPLC/MSn study and multimodal assessment of the anti-inflammatory, analgesic, and antioxidant properties of methanol and aqueous extracts of Scabiosa atropurpurea L.

No.

Compound name

Chemical

Class

Molecular Formula

Rt

(min.)

[M-H]−

m/z

[M + H] +

m/z

% Composition

MS/MS fragments

Ref.

ME.

AqE.

1

Loganic acid*

Iridoid

C16H24O10

0.73

377

381

13.29

(28.33)

5.30

(18.22)

353, 341, 265, 191

20

2

Chlorogenic acid*

Cinnamic acid deriv.

C16H18O9

1.00

353

-

0.79

4.27

339, 294, 265, 239, 191, 179

12

3

Luteolin-hexoside*

Flavonoid

C27H30O16

1.19

447

449

0.62

4.39

405, 390, 379, 315, 285, 279, 243

39

4

Apigenin-hexoside*

Flavonoid

C21H20O10

9.95

431

433

0.79

4.67

405, 377, 363, 295, 269, 231, 202

24

5

Derivative of syringaldehyde

Miscellaneous

–

11.42

403

449

7.92

(5.03)

5.03

391, 361, 309, 283, 265, 235, 179

25,60

6

Caftaric acid

Phenolic acid

C13H12O9

18.40

311

-

0.61

4.69

262, 257, 197, 191, 157

23,61

7

Hydroxy-octadecatrienoic acid

Fatty acid

C18H30O3

20.24

293

305

9.01

(7.95)

4.70

275, 255, 215, 179, 161

62

  1. Compounds in bold are the major components. Rt; retention time, Ref.; reference(s).
  2. % Composition is on g of compound per g of dry extract.
  3. *For compounds previously identified from genus Scabiosa..
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