Table 2 List of compounds detected by UHPLC/MS in dusehri mango pulp extract at ripening stages I-V. (RT Retention time; MFG molecular formula generator; MFE Molecular features extraction).

From: Ripening associated antioxidant and phytochemical changes in mango (Mangifera indica) cultivar Dusehri

m/z

Name

Formula

RT

Actual Mass

Score (MFG)

Difference

(MFG, ppm)

Ions

Height

Vol

Hits (DB)

Score (MFE)

Stage I (RS-I)

119.0363

Purine

C5H4N4

0.623

120.0436

85.1

−0.44

2

150,122

617,323

1

97.8

179.0579

Theobromine

C7H8N4O2

0.628

180.0652

95.51

−2.6

8

1,705,881

12,599,008

3

100

165.0419

1-Methylxanthine

C6H6N4O2

0.639

166.0492

98.91

−0.63

3

70,585

221,444

5

100

404.1078

(3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid

C21H20FNO4

0.652

369.1384

89.43

−0.35

4

948,508

4,922,716

1

100

439.0872

3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)

C19H20O12

0.654

440.0945

86.31

2.17

3

123,293

716,409

3

90.8

387.1178

Fructoselysine 6-phosphate

C12H25N2O10P

0.657

388.1249

98.24

−2.61

4

1,935,795

12,146,067

1

100

539.1407

Panose

C18H32O16

0.659

504.17

76.19

−1.88

11

75,860

746,211

10

82.2

295.0692

Flunixin

C14H11F3N2O2

0.69

296.0768

94.83

1.15

4

121,568

477,208

6

100

193.0722

Quebrachitol

C7H14O6

0.719

194.0794

97.96

−1.99

8

105,214

732,295

10

95.2

475.1321

Marchantin A

C28H24O5

0.721

440.1626

99.06

1.7

2

86,200

377,098

1

100

515.1271

b-D-Glucuronopyranosyl-(1->3)-a-D-galacturonopyranosyl-(1->2)-L-rhamnose

C18H28O17

0.985

516.1342

74.1

−2.98

3

253,116

1,556,134

3

87

331.0683

beta-Glucogallin

C13H16O10

1.127

332.0755

95.19

−3.58

8

223,748

1,730,581

9

100

129.0196

Glutaconic acid

C5H6O4

1.191

130.027

98.53

−2.83

3

94,648

471,324

9

100

147.0301

2-Dehydro-3-deoxy-D-xylonate

C5H8O5

1.195

148.0374

87.29

−1.2

4

166,010

845,602

10

100

405.0504

1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate)

C15H18O11S

1.242

406.0578

90.62

−2

4

166,168

989,726

1

100

169.0145

2,4,6-Trihydroxybenzoic acid

C7H6O5

1.553

170.0218

99.18

−1.73

3

123,580

600,554

3

100

205.0364

Methylisocitric acid

C7H10O7

1.631

206.0436

95.27

−4.82

4

2,546,943

20,130,486

5

100

111.0093

3-Furoic acid

C5H4O3

1.656

112.0166

85.68

−4.83

2

1,153,582

8,588,875

4

100

173.01

Aconitic acid

C6H6O6

1.658

174.0172

96.52

−4.47

4

744,944

5,694,116

4

100

183.0303

4-O-Methyl-gallate

C8H8O5

6.607

184.0375

99.22

−1.98

9

210,223

2,342,182

4

100

Stage I (RS-I)

119.0363

Purine

C5H4N4

0.623

120.0436

85.1

−0.44

2

150,122

617,323

1

97.8

179.0579

Theobromine

C7H8N4O2

0.629

180.0653

95.14

−3.05

9

1,787,682

13,222,566

3

100

521.175

Glucosylgalactosyl hydroxylysine

C18H34N2O13

0.636

486.2058

85.41

−1.24

3

153,563

529,449

2

94.5

165.0418

1-Methylxanthine

C6H6N4O2

0.639

166.0492

97.12

−0.59

3

114,676

351,582

5

90.8

404.1082

(3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid

C21H20FNO4

0.653

369.1389

98.27

−1.2

5

947,277

5,001,359

1

100

387.1179

Thr-Phe-OH

C19H20N2O7

0.658

388.1251

79.21

5.15

4

1,989,162

12,432,013

8

100

539.1406

Panose

C18H32O16

0.66

504.1714

87.31

−4.76

8

66,828

799,564

10

80

193.0718

Quebrachitol

C7H14O6

0.72

194.0805

89.9

−7.7

6

75,956

535,002

10

94.1

475.1328

Marchantin A

C28H24O5

0.721

440.1632

89.27

−1.27

2

115,569

519,942

1

100

111.0089

3-Furoic acid

C5H4O3

0.907

112.0162

87.68

−1.14

2

98,499

372,122

4

91.5

191.0205

Citric acid

C6H8O7

0.907

192.0277

97.36

−3.72

4

2,196,824

8,734,044

10

100

331.0684

beta-Glucogallin

C13H16O10

1.126

332.074

95.25

1.02

8

206,172

1,702,178

9

100

129.0196

Glutaconic acid

C5H6O4

1.19

130.027

96.43

−2.88

3

91,235

476,037

9

100

147.0301

2-Dehydro-3-deoxy-D-xylonate

C5H8O5

1.195

148.0374

99.74

−1.31

5

171,773

862,991

10

100

147.0301

2-Dehydro-3-deoxy-D-xylonate

C5H8O5

1.195

148.0374

99.74

−1.31

5

171,773

862,991

10

100

205.0362

Methylisocitric acid

C7H10O7

1.63

206.0435

96.65

−4

4

2,335,103

17,969,756

5

100

173.0097

Aconitic acid

C6H6O6

1.658

174.0169

98.7

−2.62

4

614,105

4,714,870

4

100

183.0302

4-O-Methyl-gallate

C8H8O5

6.615

184.0375

99.16

−1.75

8

124,161

1,349,810

4

100

Stage III (RS-III)

179.0579

Theobromine

C7H8N4O2

0.628

180.0652

95.1

−2.74

9

975,984

6,583,885

3

95.8

404.108

(3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid

C8H8O5

0.652

369.1387

84.61

−2.37

4

124,627

4,779,730

1

100

135.0307

Hypoxanthine

C28H24O5

0.654

136.0381

83.69

3.17

2

45,248

249,623

5

83.1

387.1178

Fructoselysine 6-phosphate

C5H4N4O

0.657

388.125

99.18

1.72

6

158,913

11,838,859

1

100

475.1336

Marchantin A

C7H10O7

0.717

440.164

85.48

−2.38

2

627,941

991,297

1

80.5

275.0237

Dihydroferulic acid 4-sulfate

C12H25N2O10P

0.719

276.0312

69.77

−2.98

2

1,287,524

343,357

3

94.5

205.0356

Methylisocitric acid

C7H8N4O2

1.454

206.0429

99.66

−1.18

3

4,791,267

411,990

5

86.2

173.0096

Aconitic acid

C10H12O7S

1.65

174.0169

98.81

−2.59

3

249,182

1,189,364

4

100

183.0302

4-O-Methyl-gallate

C6H6O6

6.627

184.0375

99.52

−1.52

7

462,805

953,867

4

100

Stage IV (RS-IV)

179.0579

Theobromine

C7H8N4O2

0.597

180.0653

94.77

−3.03

12

1,466,857

10,102,145

3

92.8

135.0312

Hypoxanthine

C5H4N4O

0.617

136.0386

96.62

−0.57

4

182,464

612,985

5

80

404.1082

(3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid

C21H20FNO4

0.621

369.1389

99.18

−1.41

4

768,330

4,232,592

1

100

439.0865

3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)

C19H20O12

0.621

440.0935

79.35

4.47

6

211,532

1,392,198

2

80

387.1177

Fructoselysine 6-phosphate

C12H25N2O10P

0.623

388.1249

94.62

−0.29

6

1,758,220

10,775,118

1

100

475.1337

Marchantin A

C28H24O5

0.68

440.1642

99.17

−1.53

2

335,321

1,601,698

1

88.4

111.009

3-Furoic acid

C5H4O3

0.872

112.0163

87.12

−2.55

5

97,644

358,620

4

81.2

147.0304

2-Dehydro-3-deoxy-D-xylonate

C5H8O5

1.205

148.0377

86.04

−3.35

2

186,260

733,476

10

81.9

205.0358

Methylisocitric acid

C7H10O7

1.458

206.0431

98.9

−2.24

3

60,884

370,382

5

92.1

169.0144

2,4,6-Trihydroxybenzoic acid

C7H6O5

1.595

170.0217

99.76

−0.92

3

91,812

538,634

3

100

173.0095

Aconitic acid

C6H6O6

1.68

174.0168

99.14

−2.14

3

158,956

1,008,288

4

100

183.0302

4-O-Methyl-gallate

C8H8O5

6.638

184.0375

99.35

−1.67

4

130,392

1,194,642

4

100

Stage V (RS-V)

215.0349

Theobromine

C7H8N4O2

0.629

180.0656

94.48

−5.02

4

1,067,215

3,278,844

9

100

404.1079

(3R,5 S,6E)-rel-7-[3-(4-fluorophenyl)−1 H-indol-2-yl]−3,5-dihydroxy-6-Heptenoic acid

C21H20FNO4

0.653

369.1386

91.38

−2.18

4

691,905

3,733,154

1

100

387.1175

Fructoselysine 6-phosphate

C12H25N2O10P

0.653

388.1247

96.28

−2.49

4

1,743,285

10,191,152

1

100

521.1742

Artelastochromene

C30H30O6

0.662

486.2049

87.19

−1.24

3

102,469

476,612

2

85.2

475.1333

Marchantin A

C28H24O5

0.713

440.1638

94.62

−1.82

2

326,400

1,464,322

1

100

111.0089

3-Furoic acid

C5H4O3

0.904

112.0161

87.57

−0.67

2

106,348

381,966

4

100

191.0204

Citric acid

C6H8O7

0.904

192.0276

97.67

−3.35

4

2,060,365

7,313,080

10

100

331.0681

beta-Glucogallin

C13H16O10

1.12

332.0753

96.22

−2.98

7

107,010

759,351

9

100

129.0194

Glutaconic acid

C5H6O4

1.184

130.0267

87.55

−0.62

2

83,442

392,633

9

100

147.0304

2-Dehydro-3-deoxy-D-xylonate

C5H8O5

1.191

148.0377

98.48

−3.31

3

171,593

799,700

10

100

205.0356

Methylisocitric acid

C7H10O7

1.449

206.043

99.25

−1.48

3

60,622

322,876

5

100

169.0144

2,4,6-Trihydroxybenzoic acid

C7H6O5

1.57

170.0216

99.73

−0.74

3

109,566

684,992

3

100

173.0097

Aconitic acid

C6H6O6

1.646

174.0169

98.4

−2.67

3

85,017

522,133

4

100

183.0302

4-O-Methyl-gallate

C8H8O5

6.614

184.0374

99.46

−1.42

8

156,252

1,430,732

4

100