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Table 1 Ingredients identified from Artemisiae Scopariae Herba extract by UFLC-ESI-Q/TOF-MS/MS

From: Combination of bioaffinity ultrafiltration-UFLC-ESI-Q/TOF-MS/MS, in silico docking and multiple complex networks to explore antitumor mechanism of topoisomerase I inhibitors from Artemisiae Scopariae Herba

No.

Ingredients

Category

tR

(min)

Formula

CAS Number

Molecular Weight

Measured m/za

Errorb

(ppm)

1

6-Hydroxy-7,8-dimethoxycoumarin

Coumarin

4.16

C11H10O5

107078-01-3

222.0528

223.0600

-0.4

2

Isoscopoletin

Coumarin

4.15

C10H8O4

776-86-3

192.0423

193.0497

0.8

3

6,7-Dimethoxycoumarin

Coumarin

4.37

C11H10O4

120-08-1

206.0579

207.0650

-0.8

4

Kaempferol-3-O-rutinoside

Flavone

3.82

C27H30O15

17650-84-9

594.1584

595.1653

-0.8

5

Quercetin *

Flavone

4.34

C15H10O7

117-39-5

302.0427

303.0498

-0.5

6

Luteolin *

Flavone

4.53

C15H10O6

491-70-3

286.0477

287.0549

-0.3

7

Scutellarein

Flavone

4.53

C15H10O6

529-53-3

286.0477

287.0549

-0.3

8

Isorhamnetin *

Flavone

4.58

C16H12O7

480-19-3

316.0583

317.0657

0.4

9

5,7,3’-Trihydroxy-6,4’,5’-trimethoxyflavone

Flavone

5.91

C18H16O8

78417-26-2

360.0845

361.0919

0.3

10

Hydroxygenkwanin *

Flavone

6.09

C16H12O6

20243-59-8

300.0634

301.0707

0.1

11

Eupatilin *

Flavone

6.52

C18H16O7

22368-21-4

344.0896

345.0969

0.0

12

Genkwanin

Flavone

7.18

C16H12O5

437-64-9

284.0685

285.0758

0.1

13

Irisflorentin

Flavone

7.30

C20H18O8

41743-73-1

386.1002

387.1077

0.8

14

Phenylalanine

Organic Acid

2.84

C9H11NO2

63-91-2

165.0790

166.0864

0.9

15

8-Epiloganic acid

Organic Acid

3.91

C16H24O10

82509-41-9

376.1369

377.1445

0.7

16

Chlorogenic acid *

Organic Acid

5.23

C16H18O9

327-97-9

354.0951

355.1022

-0.3

17

Linolenic acid

Organic Acid

10.70

C18H30O2

463-40-1

278.2246

279.2319

0.1

18

α-Asarone

Phenylpropanoid

4.81

C12H16O3

2883-98-9

208.1099

209.1174

1.0

19

Salidroide + NH3

Phenyl glycoside

3.45

C14H20O7.NH3

10338-51-9

317.1475

318.1546

-0.4

20

Sedanolide

Phenphthalide

7.23

C12H18O2

6415-59-4

194.1307

195.1381

0.8

21

Aurantio-obtusin

Anthraquinone

6.01

C17H14O7

67979-25-3

330.0739

331.0809

-0.8

22

Ethyl vanillin

Phenol

3.59

C9H10O3

121-32-4

166.0630

167.0703

0.5

23

Butylparaben

Phenol

4.88

C11H14O3

94-26-8

194.0943

195.1018

1.0

24

6-Shogaol

Phenol

7.68

C17H24O3

555-66-8

276.1725

277.1799

0.4

25

Genipin

Terpene

3.84

C11H14O5

6902-77-8

226.0841

227.0915

0.3

26

Curcumenol

Terpene

7.10

C15H22O2

19431-84-6

234.1620

235.1692

-0.2

27

Linderane

Terpene

8.12

C15H16O4

13476-25-0

260.1049

261.1124

1.0

28

Patchouli alcohol (loss H2O)

Terpene

8.21

C15H24

5986-55-0

204.1878

205.1950

-0.3

29

Anise oil

Volatile oil

4.81

C10H12O

4180-23-8

148.0888

149.0962

0.5

30

Vitamin B6

Alkaloid

2.57

C8H11NO3

65-23-6

169.0739

170.0812

0.2

31

Nicotinamide

Alkaloid

2.73

C6H6N2O

98-92-0

122.0480

123.0554

0.8

32

Cordycepin

Alkaloid

3.20

C10H13N5O3

73-03-0

251.1018

252.1089

-0.9

33

Bicuculline

Alkaloid

3.71

C20H17NO6

485-49-4

367.1056

368.1125

-1.0

34

Piperine

Alkaloid

4.69

C17H19NO3

94-62-2

285.1365

286.1439

0.4

  1. aMeasured m/z of peak [M + H]+
  2. bMass accuracy between the calculated m/z and measured m/z of peak [M + H]+; *, potential topo I inhibitors from Artemisiae Scopariae Herba extract