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Table 2 Chemical compounds of HH identified by UPLC-Q-TOF-MS

From: Huanglian-Hongqu herb pair improves nonalcoholic fatty liver disease via NF-κB/NLRP3 pathway in mice: network pharmacology, molecular docking and experimental validation

No.

Compound name

Formula

Expected mass m/z

observed

DeltaMass [ppm]

RT(min)

Adducts

1

Dulcitol

C6H14O6

182.0790

182.0781

1.2

1.34

-

2

L-(-)-Malic acid

C4H6O5

134.0202

134.0203

0

1.84

-

3

4-Oxoproline

C5H7NO3

129.0413

129.0426

-0.8

2.78

-

4

2,3-Dihydroxybenzoic acid

C7H6O4

154.0266

154.0256

0.8

7.24

-

5

DL-4-Hydroxyphenyllactic acid

C9H10O4

182.0579

182.0572

4.2

8.74

-

6

2,3,4,9-Tetrahydro-1 H-β-carboline-3-

carboxylic acid

C12H12N2O2

216.0899

216.0899

-0.1

8.76

+

7

Ferulic acid

C10H10O4

194.0580

194.0572

3.8

9.89

-

8

Coptisine

C19H14NO4

320.1260

320.1261

-0.4

10.59

+

9

Berberine

C20H17NO4

335.1158

335.1152

1.8

11.24

+, -

10

Epiberberine

C20H18ClNO4

372.1474

372.1436

-1.1

11.41

+

11

Magnograndiolide

C15H22O4

266.1552

266.1521

0.3

12.70

-

12

ML-236 C

C18H26O3

290.0790

290.0793

-0.8

13.87

-

13

Rubropunctatin

C21H22O5

354.2043

354.20433

-0.3

14.23

-

14

Monascorubrin

C16H33NO

255.2562

255.2562

0.1

14.34

-

15

Ethyl caffeate

C11H12O4

208.0732

208.0730

-0.9

15.08

-

16

Fagarine

C13H11NO3

230.1518

230.1515

1.2

16.51

-

17

Dihydromonacolin K

C24H38O5

406.1475

406.1476

-0.3

17.41

+

18

ML-236B

C23H34O5

390.2056

390.2016

0.8

18.52

-

19

Palmatine

C21H22NO4

352.0841

352.0795

3.2

19.09

-

20

Lovastatin

C24H36O5

404.2534

404.2563

0.3

19.24

-

21

Quercetin

C15H10O7

302.1882

302.1877

1.7

19.26

+

22

α-Linolenic acid

C18 H30 O2

278.2246

278.2245

0.3

19.93

+

23

Magnograndiolide

C15H22O4

266.1552

266.1551

0.3

20.15

-

24

Monacolin Q

C19H22O2

282.2559

282.2557

0.8

21.37

-

25

Cannabichromene

C21H30O2

314.2246

314.2245

0

21.93

+

26

Oleic acid

C18H34O2

282.2559

282.2557

0.8

21.95

-

27

N1-(3-Piperidinopropyl)-2-[(4-nitrobenzoyl)amino]benzamide

C22H26N4O4

410.1954

410.1980

-6.2

22.31

-

28

Trans-Petroselinic acid

C18H34O2

282.2559

282.2557

0.8

23.06

-

29

Stearic acid

C18H36O2

284.2715

274.2717

-0.7

24.48

+