Table 1 The results of the principal component identification for CGKYR.

1

Arginine

0.85

175.1084

174.1117

3.919

C6H14N4O2

[M + H]+

Zingiber Officinale Roscoe²²

2

Adenosine

0.90

268.1048

267.0968

2.886

C10H13N5O4

[M + H]+

Arum Ternatum Thunb.²³

3

Histidine

0.92

156.0775

155.0695

4.806

C6H9N3O2

[M + H]+

Codonopsis Radix²⁴; Zingiber Officinale Roscoe

4

2-hydroxybenzaldehyde

1.19

123.0447

122.0368

5.25

C7H6O2

[M + H]+

Cinnanmomi Cortex²⁵

5

Benzaldehyde

1.20

124.0761

106.0419

3.32

C7H6O

[M + NH4]+

Cinnanmomi Cortex²⁵

6

Protocatechuic acid

1.40

172.0615

154.02661

6.201

C7H6O4

[M + NH4]+

Arum Ternatum Thunb.

7

Styrene

2.59

105.0697

104.0626

1.649

C8H8

[M + H]+

Cinnanmomi Cortex²⁵; Zingiber Officinale Roscoe

8

Tryptophan

3.07

188.071

204.0899

2.124

C11H12N2O2

[M-NH3 + H]+

Zingiber Officinale Roscoe²²

9

Dihydroquercetin

3.66

305.0653

304.0583

0.907

C15H12O7

[M + H]+

Scutellariae Radix

10

Puerarin

4.07

417.1193

416.1107

3.108

C21H20O9

[M + H]+

Radix Puerariae²⁶

11

L-leucine

4.195

132.1006

131.0946

9.843

C6H13NO2

[M + H]+

Arum Ternatum Thunb.²³

12

Cinnamic acid

4.22

166.0863

148.0524

0.288

C9H8O2

[M + NH4]+

Cinnanmomi Cortex²⁵

13

Daidzin

4.40

833.2208

416.1107

9.518

C21H20O9

[2 M + H]+

Radix Puerariae²⁶

14

Eriocitrin

4.63

597.1876

596.1741

10.401

C27H32O15

[M + H]+

Aurantii Fructus²⁷

15

Quercetin

4.69

285.0405

302.0427

3.991

C15H10O7

[M − H2O + H]+

Radix Bupleuri²⁸

16

Hesperidin

4.82

628.1875

610.1898

0.472

C28H34O15

[M + NH4]+

Aurantii Fructus²⁷

17

Naringenin

4.89

273.0758

272.0685

0.195

C15H12O5

[M + H]+

Aurantii Fructus²⁷

18

Diosmin

4.94

609.1737

608.1741

12.621

C28H32O15

[M + H]+

Aurantii Fructus²⁷

19

Naringin

5.11

581.1786

580.1792

13.547

C27H32O14

[M + H]+

Aurantii Fructus²⁷

20

Baicalin

5.46

447.1282

446.08491

0.822

C21H18O11

[M + H]+

Scutellariae Radix^29,30

21

Formononetin

5.61

269.0806

268.0736

0.861

C16H12O4

[M + H]+

Radix Puerariae²⁶

22

Valine

5.66

118.086

117.079

2.126

C5H11NO2

[M + H]+

Zingiber Officinale Roscoe

23

Swartziol

5.87

269.0454

286.04774

3.541

C15H10O6

[M − H2O + H]+

Radix Bupleuri; Paeoniae Radix Alba

24

Genistein

6.06

253.0865

270.0528

2.308

C15H10O5

[M − H2O + H]+

Radix Puerariae²⁶

25

Saikosaponin c

6.09

909.5142

926.5239

7.02

C48H78O17

[M − H2O + H]+

Radix Bupleuri²⁸

26

Alpinetin

6.315

271.0969

270.0892

1.546

C16H14O4

[M + H]+

Scutellariae Radix

27

Luteolin

6.44

287.0549

286.04774

0.392

C15H10O6

[M + H]+

Codonopsis Radix

28

Isoliquiritigenin

6.49

257.0819

256.07356

4.156

C15H12O4

[M + H]+

Radix Bupleuri

29

Benzyl benzoate

6.50

235.0753

212.0837

10.014

C14H12O2

[M + Na]+

Cinnanmomi Cortex²⁵

30

Umbelliferone

6.75

163.04

162.0317

6.324

C9H6O3

[M + H]+

Aurantii Fructus

31

Tetramethylscutellarein

6.85

343.1176

342.11033

0.027

C19H18O6

[M + H]+

Scutellariae Radix

32

Skullcapflavone ii

7.18

375.1075

374.10016

0.162

C19H18O8

[M + H]+

Scutellariae Radix

33

Nobiletin

7.19

425.1212

402.1315

1.219

C21H22O8

[M + Na]+

Aurantii Fructus

34

Emodin

7.25

271.0621

270.05282

7.388

C15H10O5

[M + H]+

Alisma Orientale (Sam.) Juz.

35

Caffeic acid

7.58

163.0401

180.04226

6.942

C9H8O4

[M − H2O + H]+

Arum Ternatum Thunb.

36

5-hydroxy-2,4,7,8-tetramethoxyflavone

7.64

359.1488

358.10525

0.3

C19H18O7

[M + H]+

Scutellariae Radix

37

Linoleic acid

8.06

263.2374

280.2402

1.791

C18H32O2

[M − H2O + H]+

Radix Bupleuri

38

Shogaol

8.07

277.1807

276.17254

3.204

C17H24O3

[M + H]+

Zingiber Officinale Roscoe; Arum Ternatum Thunb.

39

Dibutyl phthalate

9.12

279.1594

278.1518

1.155

C16H22O4

[M + H]+

Zingiber Officinale Roscoe²²

40

Fumaric acid

0.69

115.0044

116.011

6.243

C4H4O4

[M − H]−

Radix Bupleuri²⁸

41

Succinic acid

0.7

117.0203

118.0266

8.279

C4H6O4

[M − H]−

Arum Ternatum Thunb.²³

42

Quinic acid

1.04

191.056

192.0634

0.569

C7H12O6

[M − H]−

Aurantii Fructus²⁷

43

Guanosine

1.20

282.0847

283.0917

1.105

C10H13N5O5

[M − H]−

Arum Ternatum Thunb.²³

44

Genistin

3.62

431.096

432.1056

5.487

C21H20O10

[M − H]−

Radix Puerariae²⁶

45

Cianidanol

4.23

289.0727

118.02661

3.259

C15H14O6

[M − H]−

Paeoniae Radix Alba

46

Isoscoparin

4.41

461.1076

462.11621

2.884

C22H22O11

[M − H]−

Paeoniae Radix Alba

47

Quercetin 3-rhamnoside-7-glucoside

4.46

609.1445

610.15338

2.629

C27H30O16

[M − H]−

Scutellariae Radix

48

Paeoniflorin

4.47

525.1617

480.16315

0.652

C23H28O11

[M + HCOO]−

Paeoniae Radix Alba³¹

49

Benzoic acid

4.47

121.0295

122.0368

0.01

C7H6O2

[M − H]−

Paeoniae Radix Alba³¹

50

Apigenin-7-o-glucuronide

4.53

445.0739

446.0849

8.384

C21H18O11

[M − H]−

Radix Puerariae²⁶

51

Homoeriodictyol 7-o-rutinoside

4.67

609.1445

610.18976

2.629

C28H34O15

[M − H]−

Scutellariae Radix

20

Baicalin

4.73

891.1533

446.0849

10.368

C21H18O11

[2 M − H]−

Scutellariae Radix

52

Aureusidin 6-o-glucoside

5.11

447.0939

448.10056

1.385

C21H20O11

[M − H]−

Arum Ternatum Thunb.

53

Isorhamnetin

5.32

315.0516

316.0583

1.829

C16H12O7

[M − H]−

Radix Bupleuri²⁸

54

Coniferaldehyde

5.41

177.0561

178.063

2.177

C10H10O3

[M − H]−

Cinnanmomi Cortex²⁵

55

2-hydroxycinnamic acid

5.54

163.0413

164.0473

7.572

C9H8O3

[M − H]−

Cinnanmomi Cortex²⁵

56

Nortrachelogenin

5.72

373.1293

374.1366

0.081

C20H22O7

[M − H]−

Radix Bupleuri

57

Cystine

5.82

239.0371

240.0239

8.867

C6H12N2O4S2

[M − H]−

Zingiber Officinale Roscoe

58

Cirsimarin

5.97

521.128

476.13186

3.951

C23H24O11

[M + HCOO]−

Cinnanmomi Cortex

59

Scutellarein 4-methyl ether

6.43

299.0564

300.06339

0.974

C16H12O6

[M − H]−

Scutellariae Radix²²

60

Saikosaponin b2

6.66

825.4557

780.466

10.263

C42H68O13

[M + HCOO]−

Radix Bupleuri

61

Limonin

6.91

515.1925

470.1941

0.463

C26H30O8

[M + HCOO]−

Aurantii Fructus²⁷

62

Skullcapflavone ii

7.18

375.1075

374.10016

0.162

C19H18O8

[M + H]+

Scutellariae Radix

63

Nobiletin

7.19

425.1212

402.13146

1.219

C21H22O8

[M + Na]+

Aurantii Fructus

64

Emodin

7.25

271.0621

270.05282

7.388

C15H10O5

[M + H]+

Alisma Orientale (Sam.) Juz.³²

65

Stearic acid

8.52

283.2637

284.2715

1.903

C18H36O2

[M − H]−

Radix Bupleuri²⁸

66

Baicalein

10.36

269.0482

270.0528

9.87

C15H10O5

[M − H]−

Scutellariae Radix^29,30

67

Oleic acid

10.92

281.2492

282.2559

2.169

C18H34O2

[M − H]−

Radix Bupleuri²⁸