NO.

RT

Name

Formula

M/Z

Model

ESI

Fragment ion

Herbal

1

1.37

Synephrine

C₉H₁₃NO₂

167.200

[M + H]⁺

+

168.1018, 150.0919

Zhi Shi

2

1.81

Citric acid

C₆H₈O₇

192.124

[M-H]⁻

−

191.0190, 129.0202, 111.0085

Zhi Shi

3

8.99

Atractyloside A

C₂₁H₃₆O₁₀

448.504

[M + NH⁴⁺]⁺

+

466.2147, 233.1496, 251.1638

Bai Zhu

4

10.07

Ferulic acid

C₁₀H₁₀O₄

194.184

[M-H]⁻

−

193.0491, 134.0372, 117.0336

Gan Cao

5

10.27

Caffeic acid

C₉H₈O₄

180.157

[M-H]⁻

−

179.0339, 135.0444

Gan Cao

6

11.85

Paeoniflorin

C₂₃H₂₈O₁₁

480.462

[M-H]⁻

−

479.2107, 449.1088, 327.1066, 165.0554, 121.0293

Bai Shao

7

12.13

4-Coumaric acid

C₉H₈O₃

164.158

[M-H]⁻

−

163.0387, 119.0500, 117.0344

Gan Cao

8

12.66

Liquiritigenin

C₁₅H₁₂O₄

256.250

[M + H]⁺

+

165.0688, 137.0228

Gan Cao

9

13.33

Berberrubine

C₁₉H₁₆ClNO₄

357.788

[M]⁺

+

322.1079, 307.0834, 294.1115, 279.0875

Huang Lian

10

13.53

Naringin

C₂₇H₃₂O₁₄

580.500

[M + H]⁺

+

273.0755, 153.0175, 147.0645

Zhi Shi

11

13.53

Naringenin

C₁₅H₁₂O₅

272.253

[M + H]⁺

+

273.0766, 153.0181, 147.0444, 119.0489

Zhi Shi

12

14.08

Hesperidin

C₂₈H₃₄O₁₅

610.561

[M + H]⁺

+

369.0969, 345.0951, 304.0896, 303.0859

Zhi Shi

13

14.10

(Rac)-Hesperetin

C₁₆H₁₄O₆

302.279

[M + H]⁺

+

303.0860, 285.0760, 177.0545, 153.0185, 149.0591

Zhi Shi

14

14.50

Jatrorrhizine

C₂₀H₂₀NO₄⁺

338.377

[M]⁺

+

338.1389, 322.1078, 308.0911, 294.1125, 280.0965

Huang Lian

15

14.71

Coptisine

C₁₉H₁₄NO₄

320.320

[M]⁺

+

320.0920, 292.0965, 277.0734, 262.0865

Huang Lian

16

14.74

Liquiritin

C₂₁H₂₂O₉

418.394

[M + H]⁺

+

257.0816, 211.0728, 147.0442, 137.0227

Gan Cao

17

14.79

Neoliquiritin

C₂₁H₂₂O₉

418.394

[M + H]⁺

+

257.0816, 237.0701, 137.0227

Gan Cao

18

16.07

Epiberberine

C₂₀H₁₈NO₄⁺

336.360

[M]⁺

+

336.1236, 320.0925, 292.0972

Huang Lian

19

16.10

Berberine

C₂₀H₁₈NO₄⁺

336.361

[M + H]⁺

+

337.1313, 336.1207, 321.0946, 292.0957

Huang Lian

20

18.07

Atractylenolide II

C₁₅H₂₀O₂

232.318

[M + H]⁺

+

233.1534, 215.1426, 205.1583, 189.1506, 187.1479, 177.0900, 159.1187

Bai Zhu

21

18.64

Sanleng acid

C18H34O5

330.460

[M-H]⁻

−

329.2327, 311.2222, 229.1433, 211.1332, 193.1211, 183.1370, 171.1010

Mu Xiang

22

19.07

Enoxolone

C₃₀H₄₆O₄

470.684

[M + H]⁺

+

471.3458, 177.1651.135.0800, 121.0990

Gan Cao

23

19.16

Glycyrrhizic acid

C₄₂H₆₂O₁₆

822.932

[M + H]⁺

+

453.3362, 435.3298, 407.3281

Gan Cao

24

19.84

Rutaevin

C₂₆H₃₀O₉

486.511

[M + H]⁺

+

487.1943, 469.1825, 443.2066, 441.1917, 161.0599, 95.0114

Wu Zhu Yu

25

20.02

Saikosaponin A

C₄₂H₆₈O₁₃

780.982

[M-H]⁻

−

779.4539, 617.4036

Chai Hu

26

20.58

Limonin

C₂₆H₃₀O₈

470.512

[M + H]⁺

+

471.2001, 367.1861, 339.1984, 205.0446, 187.0766, 161.0596

Wu Zhu Yu

27

21.58

Nobiletin

C₂₁H₂₂O₈

402.400

[M + H]⁺

+

403.1394, 388.1146, 373.0920, 355.0801

Zhi Shi

28

21.63

Evodiamide

C₁₉H₂₁N_3O

307.400

[M + H]⁺

+

308.1755, 134.0594, 116.0491, 106.0651, 91.0540

Wu Zhu Yu

29

21.97

Glaucin B

C₂₈H₃₂O₁₀

528.548

[M + H]⁺

+

529.1985, 485.2115, 451.1690, 425.1998, 393.1220

Sha Ren

30

22.49

Atractylenolide III

C₁₅H₂₀O₃

248.318

[M + H]⁺

+

249.2193, 231.1373, 163.0742

Bai Zhu

31

22.74

Atractylon

C₁₅H₂₀O

216.319

[M + H]⁺

+

217.1586, 199.1471, 189.1658, 175.1101, 133.0968, 107.0846

Bai Zhu

32

23.08

Tangeretin

C₂₀H₂₀O₇

372.370

[M + H]⁺

+

343.0805, 211.0231, 183.0280

Zhi Shi

33

23.11

Rutaecarpine

C₁₈H₁₃N₃O

287.315

[M + H]⁺

+

288.1126, 273.0877, 244.0877, 169.0753

Wu Zhu Yu

34

25.47

Atractylenolide I

C₁₅H₁₈O₂

230.302

[M + H]⁺

+

143.0846, 128.0632, 119.0844

Bai Zhu

35

32.12

Evocarpine

C₂₃H₃₃NO

339.514

[M + H]⁺

+

340.2625, 256.1710, 228.1311, 186.0906, 173.0831, 159.0669

Wu Zhu Yu