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Table 3 Chemical profile of Marula stems extracted with ethanol

From: Anti-aging potential of extracts from Sclerocarya birrea (A. Rich.) Hochst and its chemical profiling by UPLC-Q-TOF-MS

Peak #

RT (min.)

Acquired [M-H]− m/z

Formula of possible structure

Theoretical [M-H]− m/z

Calculated accurate mass (Da)

Possible structure

Mass error (ppm)

MS/MS Data (fragments)

Confirmation with a standard

Ref

RT (min.)

[M-H]− m/z

1

0.69

191.0564

C7H12O6

191.0561

192.0634

Quinic acid (Organic acid)

−1.57

173.0243

[M-H]− -H2O

0.69

191.0555

[25, 30]

127.0278

[M-H]− - CO-2H2O

85.0283

[M-H]− - C3H6O3− - H2O

71.0134

[M-H]− - C4H8O3− - H2O

59.0145

[M-H]− - C5H8O4−

2

2.45

289.0713

C15H14O6

289.0717

290.0790

Catechin (Flavonoid)

1.38

109.0289

[M-H]− - C10H12O3−

2.45

289.0716

[16]

151.0336

[M-H]− -C8H10O2−

137.0209

[M-H]− -C8H8O3−

125.0248

[M-H]-C9H10O−3

123.0416

[M-H]− -C8H7O3− -H2O

3

2.71

647.0876

C28H24O18

647.0890

647.0963

Unidentified

2.16

495.0740

    

343.0630

 

325.0517

 

169.0133

 

125.0250

 

4

2.93

457.0782

C22H18O11

457.0776

458.0849

Epigallocatechin-3-gallate (Flavonoid)

−1.31

305.0670

[M-H]− - C7H4O4−

2.93

457.0749

 

289.0657

[M-H]− - C7H4O5−

169.0142

[M-H]− - C15H12O6−

125.0243

[M-H]− - C16H13O8−

5

3.17

729.1460

C37H30O16

729.1461

730.1534

Epicatechin-3-O-gallate-epicatechin (Proanthocyanidin

0.14

577.1276

[M-H]− - C7H4O4−

  

[16]

451.0983

[M-H]− - C7H4O4− -C8H8O3− - H2O

407.0798

[M-H]− -C15H12O6− -2H2O

289.0717

[M-H]− - C7H4O4− - C15H12O6−

169.0147

[M-H]− - C15H12O6− -2H2O-C15H13O−3

125.0240

[M-H]− - C15H12O6− -2H2O-C15H13O3− -CO2

6

3.50

881.1577

C44H34O20

881.1571

882.1644

Procyanidin B2-3′3 di-O-gallate (Proanthocyanidin)

−0.68

729.1442

[M-H]− - C7H4O−4

  

[15, 16]

711.1376

[M-H]− - C7H5O5−

577.1229

[M-H]− - C7H4O4− - C7H5O4−

559.1210

[M-H]− - C7H5O5− -C7H5O4−

407.0760

[M-H]− - C16H14O8− - C6H5O3− - H2O

289.0716

[M-H]− - C22H17O9− - C7H4O5−

169.0142

[M-H]− - C22H17O9− - C6H4O5−

125.0232

[M-H]− - C22H17O9− -C6H4O5− -H2O

7

3.71

441.0817

C22H18O10

441.0827

442.0900

Epicatechin gallate (Flavonoid)

2.27

289.0713

[M-H]− - C7H4O4−

3.74

441.0842

[15]

169.0138

[M-H]− - C15H12O5−

125.0234

[M-H]− - C15H12O6− -CO2