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Table 1 Information about ingredients in CRD by using UPLC-Q–TOF–MS

From: Integrating network pharmacology, UPLC-Q–TOF–MS and molecular docking to investigate the effect and mechanism of Chuanxiong Renshen decoction against Alzheimer's disease

No

Retention time

Ingredient name

Mode

Formula

Precursor mass

Found at mass

Mass error (ppm)

MS/MS fragment ions (m/z)

1

1.08

Histidine

NEG

C6H9N3O2

154.062

154.0619

− 2.1

90.0460, 80.0380, 154.0062

2

1.09

l(+)-Arginine

NEG

C6H14N4O2

173.104

173.1042

− 1.3

131.0824, 41.0143

3

1.11

Aspartic acid

NEG

C4H7NO4

132.03

132.03

− 1.5

88.0400, 41.9993, 71.0135

4

1.16

Betaine

POS

C5H11NO2

118.086

118.0861

− 1.2

58.0648, 118.0863

5

1.2

Trigonelline

POS

C7H7NO2

138.055

138.0548

− 1.4

92.0485, 138.0548, 78.0337

6

1.24

Quinic acid

NEG

C7H12O6

431.098

431.0988

− 1

191.0560, 85.0296, 93.0347

7

1.24

Proline

POS

C5H9NO2

116.071

116.0705

− 1.1

70.0651, 116.0705

8

1.5

Shikimic acid

NEG

C7H10O5

173.046

173.0454

− 0.6

93.0347, 85.0299, 111.0091

9

1.57

Adenine

POS

C5H5N5

136.062

136.0615

− 2

119.0353, 136.0617, 92.0242

10

1.64

Cytidine

NEG

C9H13N3O5

242.078

242.078

− 1

109.0406, 81.0450, 41.9983

11

1.74

Nicotinic acid

POS

C6H5NO2

124.039

124.0392

− 1

124.0391, 78.0337, 80.0409

12

1.92

Nicotinamide

POS

C6H6N2O

123.055

123.0551

− 1.9

80.0493, 123.0548, 53.0385

13

1.93

Citric acid

NEG

C6H8O7

191.02

191.0196

− 0.6

111.0089, 87.0087, 85.0296

14

2.1

Vitamin B6

POS

C8H11NO3

170.081

170.0811

− 0.5

134.0602, 152.0707, 94.0649

15

2.38

Amber acid

NEG

C4H6O4

117.019

117.0194

0.2

73.0299, 99.9261, 117.0200

16

2.54

Adenosine

NEG

C10H13N5O4

266.089

266.0896

0.5

134.0467, 107.0238

17

2.64

Guanosine

NEG

C10H13N5O5

282.084

282.0845

0.4

150.0425, 133.0157, 108.0204

18

2.78

Gallic acid

NEG

C7H6O5

169.014

169.0142

− 0.1

125.0246, 79.0188, 169.0155

19

3.01

Gastrodin

NEG

C13H18O7

285.098

285.098

0.2

123.0447, 105.0368, 77.0393

20

3.38

Phenprobamate

NEG

C9H11NO2

164.072

164.0717

0.2

103.0553, 72.0094

21

3.38

Phenylalanine

POS

C9H11NO2

166.086

166.0861

− 0.9

120.0804, 103.0543, 77.0386

22

4.02

Protocatechuic acid

NEG

C7H6O4

153.019

153.0194

0.4

109.0298, 153.0186

23

4.15

Hydroxytyrosol

NEG

C8H10O3

153.056

153.0558

0.6

123.0453, 153.0512

24

4.5

l-Tryptophan

NEG

C11H12N2O2

203.083

203.0825

− 0.7

116.0508, 203.0818, 74.0251

25

4.53

Higenamine

NEG

C16H17NO3

270.114

270.1131

− 1.8

162.0557, 160.0442

26

5.03

Protocatechuic aldehyde

NEG

C7H6O3

137.024

137.0244

− 0.2

136.0160, 108.0218, 92.0280

27

5.08

Vitexin

NEG

C21H20O10

431.098

431.0988

0.9

311.0563, 431.0984, 283.0612

28

5.18

Vaccarin

POS

C32H38O19

727.208

727.2086

0.8

595.1675, 727.2072, 313.0713

29

5.19

Chlorogenic acid

NEG

C16H18O9

353.088

353.0876

− 0.7

191.0558, 127.0410

30

5.24

Catechin

NEG

C15H14O6

289.072

289.0717

− 0.2

109.0297, 123.0458, 289.0758

31

5.41

p-Coumaric acid

NEG

C9H8O3

163.04

163.0399

− 0.8

119.0509, 93.0378

32

5.62

Secoisolariciresinol diglucoside

POS

C32H46O16.NH3

704.312

704.313

0.8

327.1579.137.0582

33

5.7

Esculetin

NEG

C9H6O4

177.019

177.0193

− 0.1

89.0290, 41.0029, 188.0178

34

5.8

Puerarin

NEG

C21H20O9

415.103

415.1031

− 0.8

267.0683, 295.0620, 415.1036

35

6.07

Vitamin B2

POS

C17H20N4O6

377.146

377.1457

0.3

243.0872, 377.1438

36

6.41

Pinoresinol diglucoside

NEG

C32H42O16.HCOOH

593.151

593.1511

− 0.6

357.1349, 519.1865

37

6.63

Daidzin

NEG

C21H20O9.HCOOH

415.103

415.1031

0.1

295.0620, 415.1036, 267.0683

38

6.83

Eleutheroside E

NEG

C34H46O18.HCOOH

787.267

787.2661

− 0.7

417.1547, 529.2046

39

6.99

Mulberroside A

NEG

C26H32O14

567.172

567.1719

0

243.0662, 567.1756

40

7.1

Typhaneoside

NEG

C34H42O20

769.22

769.2194

− 0.3

769.2190, 314.0435

41

7.3

Rutin

NEG

C27H30O16

609.146

609.1458

− 0.4

609.1461, 300.0276, 271.0244

42

7.41

Syringaldehyde

POS

C9H10O4

183.065

183.0651

− 0.5

95.0491, 77.0382, 140.0468

43

7.44

p-Anisic acid

NEG

C8H8O3

151.04

151.0401

0.2

107.0498, 92.0273

44

7.46

Daphnetin

POS

C9H6O4

179.034

179.0339

− 0.2

133.0283, 89.0388, 77.0392

45

7.49

Liquiritigenin

POS

C15H12O4

257.081

257.0809

0.4

137.0234, 147.0438, 257.0798

46

7.59

Scopoletin

POS

C10H8O4

193.05

193.0495

− 0.3

133.0283, 178.0246, 193.0494

47

7.6

Hyperin

NEG

C21H20O12

463.088

463.0879

− 0.6

300.0275, 463.0875, 271.0251

48

7.61

Isoquercitrin

POS

C21H20O12

465.103

465.1031

0.7

303.0501

49

7.62

Quercetin

POS

C15H10O7

303.05

303.0502

0.8

303.0497, 137.0604

50

7.64

2, 3, 5, 4′-Tetrahydroxystilbene-2-O-b-d-glucoside

NEG

C20H22O9

405.119

405.1187

− 1

243.0679, 137.0245, 173.0607

51

7.66

Ferulic acid

NEG

C10H10O4

193.051

193.0506

− 0.4

134.0371, 178.0275, 193.0507

52

7.86

6-Hydroxy-7, 8-dimethoxycoumarin

POS

C11H10O5

223.06

223.0602

0.5

223.0610, 190.0259, 162.0307

53

7.86

Isofraxidin

POS

C11H10O5

223.06

223.0602

0.5

223.0610, 162.0307, 107.0493

54

7.94

Ginkgolide B

NEG

C20H24O10.HCOOH

423.13

423.1293

− 0.6

125.0241, 367.1396, 423.1260

55

7.96

Aempferol-3-O-rutinoside

NEG

C27H30O15

593.151

593.1511

− 0.2

285.0402, 593.1514

56

8

Bilobalide

NEG

C15H18O8

325.093

325.0928

− 0.1

163.1128, 193.1235

57

8.09

Ginkgolide C

NEG

C20H24O11

439.125

439.1244

− 0.3

125.0245, 383.1359, 113.0248

58

8.11

Isorhamnetin-3-O-neohespeidoside

POS

C28H32O16

625.176

625.1763

0.1

317.0646

59

8.12

Isorhamnetin

POS

C16H12O7

317.066

317.0657

0.5

317.0664, 302.0421, 153.0179

60

8.23

1,5-Dicaffeoylquinic acid

NEG

C25H24O12

515.119

515.1194

− 0.1

191.0559, 353.0877

61

8.27

Calycosin

NEG

C16H12O5

283.061

283.0611

− 0.5

268.0371, 283.0604, 211.0397

62

8.3

Astragalin

NEG

C21H20O11

447.093

447.0928

− 1

284.0328, 447.0932, 255.0300

63

8.31

Pinoresinol-glucoside

NEG

C26H32O11

519.187

519.1868

− 0.7

151.0400, 357.1343

64

8.61

3-Hydroxymorindone

POS

C15H10O6

287.055

287.0551

0.2

287.0552, 153.0179

65

8.61

Kaempferol

POS

C15H10O6

287.055

287.0551

0.2

287.0552, 213.0537

66

9.63

Ginsenoside Rg1

NEG

C42H72O14.HCOOH

845.49

845.4899

− 0.6

799.4828, 637.4311, 161.0450

67

9.83

Ononin

NEG

C22H22O9.HCOOH

475.125

475.1242

− 0.8

267.0654, 252.0422

68

10.03

Daidzein

NEG

C15H10O4

253.051

253.0504

− 0.8

253.0506, 208.0533, 224.0478

69

10.04

Astragaloside I

NEG

C45H72O16.HCOOH

913.48

913.4794

− 0.9

913.4798, 914.4838

70

10.44

Ginkgolide A

POS

C20H24O9

409.149

409.1495

0.5

345.1328, 281.1172

71

10.88

Formononetin

NEG

C16H12O4

267.066

267.066

− 1

252.0429, 223.0405, 195.0449

72

11.22

Pectolinarigenin

NEG

C17H14O6

313.072

313.0715

− 0.8

283.0249, 227.0351, 298.0477

73

11.83

Naringenin

NEG

C15H12O5

271.061

271.0606

− 2.2

119.0501, 151.0034, 271.0592

74

12.17

Pseuoginsenoside F11

NEG

C42H72O14

799.485

799.4847

− 0.3

799.4858, 637.4295

75

12.39

Gypenoside XVII

POS

C48H82O18

947.557

947.5582

0.9

325.1132, 163.0602, 407.3671

76

12.66

Hydroxygenkwanin

NEG

C16H12O6

299.056

299.0558

− 0.9

255.0299, 284.0319, 299.0531

77

12.9

Ginsenoside Rg2

NEG

C42H72O13.HCOOH

829.495

829.495

− 0.6

783.4910, 101.0246

78

12.99

Ginsenoside-Ro

NEG

C48H76O19

955.491

955.4897

− 1.1

955.4885

79

12.99

Ursolic acid

POS

C30H48O3

457.368

457.3681

1

411.3602, 439.3555

80

13.02

Ginsenoside Rh1

NEG

C36H62O9.HCOOH

683.438

683.4371

− 0.7

683.4394, 637.4381, 475.3804

81

13.24

Amentoflavone

NEG

C30H18O10

537.083

537.0822

− 1

537.0828, 375.0496, 417.0616

82

14.28

Parthenolide

POS

C15H20O3

249.149

249.1485

− 0.1

119.0856, 145.1012

83

15.64

Saikosaponin C

NEG

C48H78O17

925.517

925.5155

− 1.2

925.5156

84

15.82

Neobavaisoflavone

NEG

C20H18O4

321.113

321.1128

− 1.3

321.1128, 265.0505, 305.0809

85

16.24

3-N-Butyl-4,5-dihydrophthalide

POS

C12H16O2

193.122

193.1218

− 2.5

91.0537, 77.0380, 137.0593

86

16.43

Raddeanin A

NEG

C47H76O16

895.506

895.5047

− 1.5

895.5055

87

16.86

Panaxydol

POS

C17H24O2

261.185

261.1847

− 0.6

77.0385, 105.0334

88

17.32

Emodin

NEG

C15H10O5

269.046

269.0456

0.2

269.0462, 225.0562, 241.0513

89

17.45

Ligustilide

POS

C12H14O2

191.107

191.106

− 3.3

91.0543, 79.0538, 191.1058

90

17.75

Costunolide

POS

C15H20O2

233.154

233.1534

− 0.9

177.0907, 91.0538

91

17.76

Pregnenolone

POS

C21H32O2

317.248

317.2473

− 0.7

159.1179, 281.2262, 317.2456

92

18.3

Gingerglycolipid B

NEG

C33H58O14.HCOOH

723.381

723.3809

0.1

397.1360, 677.3745, 279.2328

93

19.26

Reserpine

POS

C33H40N2O9

609.281

609.2811

0.7

609.2808, 397.2138, 195.0642

94

19.33

Patchouli alcohol

POS

C15H24

205.195

205.1949

− 0.9

93.0697, 121.1008

95

19.63

Levistilide A

POS

C24H28O4

381.206

381.206

− 0.2

191.1065, 149.0598