Table 3 Molecular formula and rank annotation of bioactive metabolites present in the hydroethanolic extract of C. mimosoides using UPLC-ESI(±)-QTOF-MS/MS coupled with Sirus (v.5.8.6) and MetFrag webservice.

1

5.84

Taxifolin

(0.04)

C₁₅H₁₂O₇ (99.998)

304.06

303.0505

303.0522

5.61

72.5

2nd /NORMAN

(0.9017)

1st /Bio databases

(100)

(Yes)

1.30

2

5.11

Quercetagetin-7-O glucoside

(0.41)

C₂₁H₂₀O₁₃ (97.066)

480.09

479.0826

479.0854

5.84

96.6

N.D.

2st / PlantCyc

(82.74)

(Yes)

1.68

3

6.76

Myricetin

(0.06)

C₁₅H₁₀O₈ (99.224)

318.04

317.0297

317.0314

5.36

99.2

2nd /NORMAN

(0.9645)

1st /Bio databases

(Yes)

1.08

4

6.27

Quercitrin

(7.01)

C₂₁H₂₀O₁₁ (99.51)

448.10

447.0927

447.1026

22.14

98.9

1st /NORMAN

(1.0)

1st /Bio databases

(100)

(Yes)

1.27

5

5.76

Ellagic acid

(0.07)

C₁₄H₆O₈ (100)

302.01

300.9984

300.9999

4.98

94.5

1st /NORMAN

(1.0)

1st /Bio databases

(100)

(Yes)

0.79

6

4.29

Esculetin

(0.13)

C₉H₆O₄ (100)

178.03

177.0188

177.0200

6.78

94.1

2nd /KEGG

(0.8163)

1st /Bio databases

(99.49)

(Yes)

1.25

7

3.79

Chlorogenic Acid

(0.91)

C₁₆H₁₈O₉ (99.703)

354.10

353.0873

353.0910

10.48

100

1st /NORMAN

(1.0)

1st /Bio databases

(100)

(Yes)

0.96

8

8.63

2-Methylcinnamic acid

(0.02)

–

162.07

161.0603

161.0360

−150.88

83.9

N.D.

N.D.

1.70

9

3.6

4-Methylcinnamic acid

(0.10)

–

162.07

161.0603

161.0825

137.84

54.9

N.D.

N.D.

1.79

10

5.47

p-coumaric acid

(0.65)

C₉H₈O₃

(99.998)

164.05

163.0395

163.0411

9.81

97.3

3rd /NORMAN

(0.9999)

1st /EcoCyc Mine

(86.71)

(Yes)

0.95

11

0.84

Maleic acid

(0.20)

–

116.01

115.0031

115.0042

9.56

99.6

N.D.

N.D.

0.32

12

6.08

Scutellarin

(0.11)

C₂₁H₁₈O₁₂

(98.567)

462.08

461.0720

461.0739

4.12

98.9

1st /NORMAN

(1.0)

1st /NORMAN

(78.33)

(Yes)

1.11

13

5.44

Limonin

(0.12)

–

470.19

469.1862

469.1768

−20.03

82.9

N.D.

N.D.

2.87

14

4.74

Dihydromyricetin

(0.11)

C₁₅H₁₂O₈ (100)

320.05

319.0454

319.0467

4.07

96.3

2nd /KEGG

(0.9592)

1st /Bio databases

(100)

(Yes)

0.90

15

5.14

Asiatic acid

(0.18)

–

488.35

487.3424

487.3071

−72.43

56.8

N.D.

N.D.

3.20

16

0.73

Daidzin [M + FA-H]⁻

(0.04)

C₂₁H₂₀O₉ (N.D.)

416.11

461.1084

461.1522

94.99

57.6

2nd /NORMAN

(0.9162)

N.D.

1.77

17

6.04

2,6-Dihydroxy-4-methylbenzoic acid

(0.06)

C₈H₈O₄ (100)

168.04

167.0344

167.0355

6.59

61.6

N.D.

2nd /Bio databases

(100)

(Yes)

0.90

18

8.75

Undecanedioic acid

(0.13)

C₁₁H₂₀O₄ (100)

216.14

215.1283

215.1303

9.30

93.2

1st /LipidMaps

(1.0)

1st /Bio databases

(100)

(Yes)

1.92

19

5.22

Ethyl gallate

(0.05)

C₉H₁₀O₅ (98.966)

198.05

197.0450

197.0522

36.54

83.3

3rd /NORMAN

(0.9598)

1st /Bio databases

(99.50%)

(Yes)

1.21

20

11.23

Tetradecanedioic acid

(0.17)

C₁₄H₂₆O₄ (100)

258.18

257.1753

257.1776

8.94

99.9

1st

/LipidMaps

(0.0)

1st /Bio databases

(100)

(Yes)

2.49

21

12.4

Hexadecanedioic acid

(0.06)

C₁₆H₃₀O₄ (100)

286.21

285.2066

285.2084

6.31

99.9

2nd

/LipidMaps

(1.0)

1st /Bio databases

(100)

(Yes)

2.98

22

3.95

Catechin

(0.97)

C₁₅H₁₄O₆ (100)

290.08

289.0712

289.0752

13.84

97

1st /NORMAN

(1.0)

1st /Bio databases

(100)

(Yes)

1.47

23

0.91

Shikimic acid

(33.24)

C₇H₁₀O₅ (100)

174.05

173.0450

173.0485

20.23

90.9

1st /NORMAN

(0.7683)

1st /NORMAN

(100)

(Yes)

0.45

24

6.59

Azelaic acid

(0.40)

C₉H₁₆O₄ (100)

188.10

187.0970

187.0993

12.29

90.8

2nd /LipidMaps

(0.9499)

1st /Bio databases

(100)

(Yes)

1.44

25

2.16

Pyrogallol

(9.16)

C₆H₆O₃ (100)

126.03

125.0239

125.0270

24.80

99.8

8th /NORMAN

(0.7634)

1st /Bio databases

(Yes)

(91.74)

0.97

26

0.8

myo-Inositol

(0.84)

C₆H₁₂O₆ (100)

180.06

179.0556

179.0567

6.14

73.7

1st /KEGG

(0.4076)

1st /Bio databases

(93.83)

(Yes)

0.31

27

18.37

Malonic acid

(0.03)

–

104.01

103.0031

102.9711

−310.67

77.3

N.D.

N.D. (No)

−0.08

28

2.16

Gallic acid

(29.64)

C₇H₆O₅ (100)

170.02

169.0137

169.0178

24.26

97.5

1st /KEGG

(1.0)

1st /Bio databases

(97.69)

(Yes)

0.21

29

0.95

4-Hydroxybenzoic acid

(2.64)

C₇H₆O₃ (100)

138.03

137.0239

137.0247

5.84

100

1st /KEGG

(1.0)

1st /Bio databases

(97.90)

(Yes)

0.85

30

13.17

Heptadecanoic acid

(0.56)

–

270.26

269.2481

269.2142

−125.91

92.1

N.D.

N.D. (No)

4.11

31

6.04

Guaijaverin (0.33)

C₂₀H₁₈O₁₁ (99.771)

434.08

433.0771

433.0794

5.31

99

1st /NORMAN

(1.0)

1st /Bio databases

(99.68)

(Yes)

1.61

32

5.44

Myricitrin

(1.01)

C₂₁H₂₀O₁₂ (100)

464.10

463.0877

463.2196

284.83

79.2

1st /NORMAN

(1.0)

1st /Bio databases

(92.12)

(Yes)

0.92

33

2.97

(-)-Gallocatechin

(0.36)

C₁₅H₁₄O₇ (99.995)

306.07

305.0661

305.0681

6.56

90.2

1st /NORMAN

(1.0)

1st /Bio databases

(100)

(Yes)

0.98

34

0.76

Quinic acid

(5.83)

C₇H₁₂O₆ (100)

192.06

191.0556

191.0651

49.72

95.8

1st /KEGG

(1.0)

1st /Bio databases

(98.72)

(Yes)

-0.12

35

7.7

Quercetin

(0.02)

C₁₅H₁₀O₇ (100)

302.04

301.0348

301.0364

5.32

94.8

1st /NORMAN

(1.0)

1st /Bio databases

(100)

(Yes)

1.63

36

6.85

Afzelin

(4.35)

C₂₁H₂₀O₁₀ (100)

432.11

431.0978

431.1052

17.17

100

1st /KEGG

(1.0)

1st /Bio databases

(100)

(Yes)

1.8

37

5.6

Myricetin

(17.81)

C₁₅H₁₀O₈ (99.224)

318.04

319.0454

319.0488

10.66

90

1st /KEGG

(1.0)

1st /Bio database

(97.30)

(Yes)

1.08

38

0.73

Hamaudol Glycoside

(0.87)

–

438.15

439.1604

439.1438

−37.80

77.8

ND.

N.D. (No)

2.75

39

6.07

Guaijaverin

(0.88)

C₂₀H₁₈O₁₁ (N.D.)

434.08

435.0927

435.0946

4.37

98.4

1st/NORMAN

(1.0)

N.D. (No)

1.61

40

8.57

Germacrone

(0.51)

C₁₅H₂₂O (100)

218.17

219.1749

219.1393

−162.43

88

8th /KEGG

(0.8698)

1st /MesH, PubMed, Zinc Databases

(67.72)

(Yes)

2.96

41

4.48

Bergamottin

(3.50)

C₂₁H₂₂O₄ (N.D.)

338.15

339.1596

339.1101

−145.95

53.9

8th / ChEBI

(0.531)

N.D. (No)

4.02

42

7.71

(E)-beta-Damascone

(1.97)

C₁₃H₂₀O (100)

192.151

193.1592

193.1602

5.18

94.6

N.D.

1st /Additional database

(76.26)

(Yes)

2.83

43

0.72

D-Pinitol

(1.23)

C₇H₁₄O₆ (100)

194.08

195.0869

195.0884

7.69

90

1st /KEGG

(1.0)

1st /Bio database

(100)

(Yes)

0.36

44

0.82

Stachydrine

(2.38)

–

143.09

144.1025

144.1035

6.94

98.5

N.D.

N.D. (No)

−1.20

45

0.7

Emodin-8-glucoside

(3.37)

C₂₁H₂₀O₁₀ (N.D.)

432.11

455.0954

455.1185

50.76

78.6

3 out of 545/PubChem

(0.0)

N.D. (No)

1.55

46

5.56

Loganic acid

(1.40)

C₁₆H₂₄O₁₀ (N.D.)

376.14

399.1267

399.1436

42.34

62.2

1st /NORMAN

(1.0)

N.D. (No)

1.26

47

2.96

(-)-Gallocatechin

(0.49)

C₁₅H₁₄O₇ (100)

306.07

307.0818

307.0836

5.86

96.6

1st/KEGG

(1.0)

1st/Bio databases

(100)

(Yes)

0.98

48

6.74

Citronellic acid

(1.95)

C₁₀H₁₈O₂ (N.D)

170.13

171.1385

171.1506

70.70

73.1

5th /KEGG

(0.7608)

N.D. (No)

2.28

49

13.43

6-Methylcoumarin

(1.16)

–

160.05

161.0603

161.0970

227.86

51.4

N.D.

N.D. (No)

2.03

50

0.78

Trigonelline

(40.95)

C₇H₇NO₂ (100)

137.05

138.0555

138.0572

12.31

98.1

2nd /KEGG

(1.0)

1st/ Bio databases

(93.79)

(Yes)

-3.11

51

0.76

Quinic acid

(3.75)

C₇H₁₂O₆ (100)

192.06

193.0712

193.0729

8.81

63.9

3rd/KEGG

(1.0)

1st/Bio databases

(69.70)

(Yes)

-0.12

52

6.28

Astragalin

(9.00)

C₂₁H₂₀O₁₁

(100)

448.10

449.1084

449.1102

4.01

100

ND.

1st/Bio databases

(91.59)

(Yes)

0.53

53

6.11

Luteolin 7-glucuronide

(1.09)

C₂₁H₁₈O₁₂ (100)

462.08

463.0877

463.0890

2.81

71.4

1st/KEGG

(1.0)

1st/BioCyc

(79.10)

(Yes)

1.55

54

6.28

Quercetin

(1.59)

C₁₅H₁₀O₇ (100)

302.04

303.0505

303.0529

7.92

99.8

3rd/NORMAN

(0.9116)

1st/Bio databases

(100)

(Yes)

1.63

55

6.87

Afzelin

(6.11)

C₂₁H₂₀O₁₀ (100)

432.11

433.1135

433.157

5.08

100

2nd /KEGG

(0.995)

1st/Bio databases

(99.68)

(Yes)

1.84