Table 1 Comprehensive Metabolite Profiling of Non-germinated Lablab purpureus seeds using LCMS in positive and negative Ion Modes

Phytochemicals

 1

3beta,6beta-Dihydroxynortropane

C7 H13 N O2

166.0836

166.0836

2.246

143.0943

98.85

Positive

 2

N-(5-Methyl-3-oxohexyl)alanine

C10 H19 N O3

224.1248

224.1248

3.236

201.1355

80.95

Positive

 3

Phenylethylamine

C8 H11 N

144.0784

144.0784

3.647

121.0891

87.47

Positive

 4

2,6-Dimethoxy-4-methylphenol

C9 H12 O3

191.0673

191.0673

4.887

168.078

82.32

Positive

 5

5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid

C10 H14 O4

221.0775

221.0775

5.216

198.0883

94.93

Positive

 6

xi-Tetrahydro-3-pentyl-2 H-pyran-2-one

C10 H18 O2

193.1194

193.1194

5.699

170.1301

84.35

Positive

 7

Vernolepin

C15 H16 O5

299.0872

299.0872

8.595

276.0979

88.46

Positive

 8

D6-Ambrettolide

C16 H28 O2

275.1964

275.1964

10.161

252.2071

73.8

Positive

 9

Brompheniramine

C16 H19 Br N2

377.0861

377.0861

1.151

318.072

66.65

Negative

 10

Brompheniramine

C16 H19 Br N2

377.0857

377.0857

1.816

318.0717

66.65

Negative

 11

Cynaroside A

C21 H32 O10

443.1923

443.1923

4.285

444.1992

95.1

Negative

 12

Veranisatin C

C16 H20 O10

371.0977

371.0977

4.428

372.105

98.04

Negative

 13

Leucodelphinidin 3- [galactosyl-(1->4)-glucoside]

C27 H34 O18

691.1733

691.1733

4.591

646.1749

98.88

Negative

 14

(1 S,4R)-10-Hydroxyfenchone glucoside

C16 H26 O7

389.1798

389.1798

5.089

330.1659

72.61

Negative

 15

7-Acetoxy-6-hydroxylimonin

C28 H34 O10

529.2059

529.2059

5.518

530.2108

35.75

Negative

 16

Cinncassiol A

C20 H30 O7

381.191

381.191

6.136

382.1982

81.31

Negative

 17

S-Furanopetasitin

C24 H32 O5 S

491.2122

491.2122

8.191

432.198

88.59

Negative

 18

Auxin a

C18 H32 O5

327.2175

327.2175

10.197

328.2248

97.38

Negative

 19

Oleragenoside

C42 H64 O16

823.4126

823.4126

10.745

824.4207

75.64

Negative

 20

Calenduloside H

C48 H76 O19

991.4688

991.4688

11.185

956.5003

94.29

Negative

 21

Pisumsaponin II

C48 H76 O18

975.4733

975.4733

11.533

940.5034

97.59

Negative

 22

Cynarasaponin C

C42 H66 O14

793.439

793.439

11.739

794.4461

98.31

Negative

 23

Azukisaponin IV

C48 H76 O20

971.4857

971.4857

12.151

972.4927

98.8

Negative

 24

Phytolaccoside F

C48 H76 O19

991.4684

991.4684

12.367

956.498

98.29

Negative

 25

Arvensoside A

C48 H78 O18

977.4887

977.4887

12.556

942.5194

98.73

Negative

 26

Calenduloside H

C48 H76 O19

955.492

955.492

12.715

956.499

94.29

Negative

 27

Oleanolic acid 3-[rhamnosyl- (1->4)-glucosyl-(1->6)- glucoside]

C48 H78 O17

961.4934

961.4934

13.015

926.5238

98.89

Negative

 28

Fistuloside C

C45 H72 O19

975.4724

975.4724

13.314

916.4567

27.59

Negative

 29

Cloversaponin I

C36 H56 O9

631.384

631.384

14.888

632.3913

97.67

Negative

 30

Veracevine

C27 H43 N O8

554.3015

554.3015

17.561

509.301

54.31

Negative

 31

Veracevine

C27 H43 N O8

554.3014

554.3014

18.029

509.301

54.31

Negative

 32

Salannin

C34 H44 O9

595.2885

595.2885

19.007

596.2957

80.22

Negative

 33

Salannin

C34 H44 O9

595.289

595.289

19.964

596.296

80.22

Negative

 34

Oxepahyperforin

C35 H52 O5

611.401

611.401

23.971

552.3871

42.9

Negative

Lipid and lipid like molecules

 1

4-Hydroxybutanoic acid

C4 H8 O3

127.0368

127.0368

3.201

104.0476

85.61

Positive

 2

4-Hydroxybutanoic acid

C4 H8 O3

127.0367

127.0367

4.912

104.0475

85.61

Positive

 3

Metalaxyl

C15 H21 N O4

280.1506

280.1506

5.196

279.1433

67.18

Positive

 4

(E)-3-Hexadecenoic acid

C16 H30 O2

277.2119

277.2119

10.84

254.2227

72.17

Positive

 5

4-Hydroxybutanoic acid

C4 H8 O3

127.0367

127.0367

14.123

104.0475

85.61

Positive

 6

Butyl dodecanoate

C16 H32 O2

279.2277

279.2277

16.005

256.2385

88.67

Positive

 7

(3 S,4 S)-3-hydroxytetradecane-1,3,4- tricarboxylic acid

C17 H30 O7

391.197

391.197

5.868

346.1984

94.83

Negative

 8

(5R)-5-Hydroxyhexanoic acid

C6 H12 O3

131.0709

131.0709

6.931

132.0782

86.32

Negative

 9

9 S,12 S,13 S-trihydroxy-10E- octadecenoic acid

C18 H34 O5

329.2333

329.2333

10.8

330.2406

99.01

Negative

 10

28-Glucosyl-3b-hydroxy-12- oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)- glucuronide]

C48 H74 O20

969.4713

969.4713

11.287

970.4787

95.24

Negative

 11

9,10-Dihydroxy-12,13- epoxyoctadecanoate

C18 H34 O5

329.2334

329.2334

11.537

330.2406

98.9

Negative

 12

11 S-HpODE

C18 H32 O4

311.2219

311.2219

13.058

312.2291

82.44

Negative

 13

Dibutyl decanedioate

C18 H34 O4

313.2375

313.2375

14.054

314.2447

81.93

Negative

 14

LysoPE(0:0/18:2(9Z,12Z))

C23 H44 N O7 P

476.2777

476.2777

16.152

477.2848

97.68

Negative

 15

LysoPE(0:0/18:2(9Z,12Z))

C23 H44 N O7 P

476.2774

476.2774

16.482

477.2844

97.68

Negative

 16

Avermectin B1b aglycone

C33 H46 O8

615.3146

615.3146

16.705

570.314

32.49

Negative

 17

LysoPE(0:0/16:0)

C21 H44 N O7 P

452.2776

452.2776

16.991

453.2848

97.9

Negative

 18

LysoPE(0:0/16:0)

C21 H44 N O7 P

452.2779

452.2779

17.384

453.285

97.9

Negative

 19

LysoPE(0:0/18:0)

C23 H48 N O7 P

480.3092

480.3092

19.014

481.3162

97.73

Negative

 20

LysoPE(0:0/18:0)

C23 H48 N O7 P

480.3092

480.3092

19.629

481.3162

97.73

Negative

 21

2-deoxyecdysone

C27 H44 O5

447.3112

447.3112

20.319

448.3184

98.61

Negative

 22

Gitogenin

C27 H44 O4

431.3162

431.3162

21.393

432.3233

97.27

Negative

 23

Polyporusterone F

C28 H46 O5

461.3268

461.3268

21.552

462.3339

98.07

Negative

 24

Gitogenin

C27 H44 O4

431.316

431.316

21.869

432.3229

97.27

Negative

 25

Polyporusterone F

C28 H46 O5

461.3268

461.3268

22.033

462.3338

98.07

Negative

 26

Ganoderic acid H

C32 H44 O9

571.2889

571.2889

22.034

572.2959

76.13

Negative

Amino acid, Peptide and Analogues

 1

Miraxanthin-I

C14 H18 N2 O7 S

381.0747

381.0747

1.109

358.0856

82.66

Positive

 2

4-Amino-2-methylenebutanoic acid

C5 H9 N O2

138.0526

138.0526

1.299

115.0634

99.43

Positive

 3

Methionyl-Aspartate

C9 H16 N2 O5 S

265.0815

265.0815

1.542

264.0743

65.46

Positive

 4

N(6)-Methyllysine

C7 H16 N2 O2

183.11

183.11

1.741

160.121

96.33

Positive

 5

N-gamma-L-Glutamyl-L-phenylalanine

C14 H18 N2 O5

295.1247

295.1247

4.44

294.1175

65.43

Positive

 6

N-[(Ethoxycarbonyl)methyl)-p-menthane-3-carboxamide

C15 H27 N O3

270.2024

270.2024

5.707

269.1952

65.19

Positive

 7

Acetyl tyrosine ethyl ester

C13 H17 N O4

274.1035

274.1035

5.934

251.1143

91.6

Positive

 8

D-Asparagine

C4 H8 N2 O3

131.0459

131.0459

1.055

132.0532

46.9

Negative

 9

L-prolyl-L-glycine

C7 H12 N2 O3

171.0772

171.0772

1.584

172.0845

87.06

Negative

 10

Aspartyl-Methionine

C9 H16 N2 O5 S

263.0709

263.0709

1.587

264.0784

92.81

Negative

 11

Bis-gamma- glutamylcysteinylbis-beta- alanine

C22 H36 N6 O12 S2

639.177

639.177

1.656

640.1841

97.15

Negative

 12

(gamma-Glutamyl-gamma- glutamyl)-S-methylcysteine

C14 H23 N3 O8 S

392.1131

392.1131

1.779

393.1203

98.83

Negative

 13

L-gamma-glutamyl-L- isoleucine

C11 H20 N2 O5

259.1297

259.1297

3.918

260.1369

98.56

Negative

 14

L-alpha-Amino-1 H-pyrrole-1- hexanoic acid

C10 H16 N2 O2

241.1186

241.1186

3.92

196.1203

80.66

Negative

 15

Valyl-Methionine

C10 H20 N2 O3 S

293.1189

293.1189

4.377

248.1206

87.59

Negative

Carbohydrates and Carbohydrate conjugates

 1

Galactinol dihydrate

C12 H22 O11

387.115

387.115

1.046

342.1167

98.88

Negative

 2

Nigerose (Sakebiose)

C12 H22 O11

341.1093

341.1093

1.057

342.1165

98.97

Negative

 3

Hamamelose

C6 H12 O7

195.0509

195.0509

1.095

196.0582

85.85

Negative

 4

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

C19 H20 O12

439.0849

439.0849

1.201

440.0919

64.17

Negative

 5

Salicylic acid beta-D- glucoside

C13 H16 O8

335.0536

335.0536

2.233

300.084

97.02

Negative

 6

Diethyl tartrate

C8 H14 O6

205.0711

205.0711

3.561

206.0783

84.41

Negative

 7

1-(3-Methylbutanoyl)-6- apiosylglucose

C16 H28 O11

395.1553

395.1553

4.415

396.1624

80.72

Negative

 8

Aryl beta-D-glucoside

C12 H16 O6

301.0925

301.0925

4.602

256.0942

98.13

Negative

 9

beta-D-Glucopyranosyl-11- hydroxyjasmonic acid

C18 H28 O9

387.1654

387.1654

4.832

388.1725

81.19

Negative

 10

beta-D-Glucopyranosyl-11- hydroxyjasmonic acid

C18 H28 O9

387.166

387.166

5.196

388.1732

83.39

Negative

 11

Dihydroferulic acid 4-O- glucuronide

C16 H20 O10

371.0982

371.0982

5.533

372.1054

99.08

Negative

 12

beta-D-Glucopyranosyl-11- hydroxyjasmonic acid

C18 H28 O9

387.1655

387.1655

5.63

388.1726

80.82

Negative

Nucleic acid

 1

Dihydrozeatin

C10 H15 N5 O

244.1143

244.1143

3.959

221.1252

65.49

Positive

 2

Isopentenyladenine

C10 H13 N5

226.104

226.104

4.071

203.1148

67.95

Positive

 3

Triarimol

C17 H12 Cl2 N2 O

331.0386

331.0386

10.738

330.0313

65.53

Positive

 4

Triarimol

C17 H12 Cl2 N2 O

331.039

331.039

14.123

330.0316

65.53

Positive

 5

3-Hydroxy-2 H-pyran-2-one

C5 H4 O3

111.0087

111.0087

1.363

112.016

87.78

Negative

 6

Alloxanthin

C40 H52 O2

609.3924

609.3924

22.582

564.3922

40.83

Negative

Benzenoids

 1

Methyl N-methylanthranilate

C9 H11 N O2

188.0677

188.0677

3.648

165.0785

98.32

Positive

 2

Tebufenozide

C22 H28 N2 O2

353.2251

353.2251

11.632

352.2178

62.67

Positive

 3

Loperamide

C29 H33 Cl N2 O2

535.2388

535.2388

6.286

476.2249

64.26

Negative

 4

Nadolol

C17 H27 N O4

354.1915

354.1915

7.936

309.1932

82.2

Negative

 5

Myricanol 5-beta-sophoroside

C33 H46 O15

741.3032

741.3032

9.844

682.2884

66.1

Negative

 6

2-Dodecylbenzenesulfonic acid

C18 H30 O3 S

325.1834

325.1834

21.253

326.1905

94.5

Negative

Carboxylic acid

 1

(R)-(+)-2-Pyrrolidone-5- carboxylic acid

C5 H7 N O3

128.0351

128.0351

1.58

129.0424

86.47

Negative

 2

Caffeic acid 3-glucoside

C15 H18 O9

341.0874

341.0874

3.922

342.0946

98.11

Negative

 3

Caffeic acid 3-glucoside

C15 H18 O9

341.0877

341.0877

5.168

342.0948

98.11

Negative

 4

N1,N5,N10-Tris-trans-p- coumaroylspermine

C37 H44 N4 O6

639.3143

639.3143

16.259

640.3192

25.95

Negative

Amines

 1

4-Hydroxybenzylamine

C7 H9 N O

146.0577

146.0577

3.649

123.0685

86.69

Positive

 2

Methaphenilene

C15 H20 N2 S

261.1406

261.1406

3.954

260.1333

65.98

Positive

Organic compounds

 1

2-Benzoxazolol

C7 H5 N O2

136.041

136.041

1.545

135.0337

72.8

Positive

 2

L-Ascorbate 6-phosphate

C6 H9 O9 P

257.0026

257.0026

14.124

255.9947

45.11

Positive

 3

Citronellyl hexanoate

C16 H30 O2

277.2121

277.2121

16.669

254.2228

75.47

Positive

 4

6-Feruloylglucose 2,3,4- trihydroxy-3- methylbutylglycoside

C21 H30 O12

473.1635

473.1635

1.067

474.1704

75.03

Negative

 5

(±)-Flufenprox

C24 H22 Cl F3 O3

509.138

509.138

3.523

450.1239

55.46

Negative

 6

Meclizine

C25 H27 Cl N2

389.1813

389.1813

5.563

390.1885

47.5

Negative

 7

L-Ascorbate 6-phosphate

C6 H9 O9 P

315.0124

315.0124

8.397

255.9978

74.69

Negative

 8

Neoacrimarine A

C40 H43 N O9

740.303

740.303

9.842

681.2892

25.31

Negative

 9

Auxin a

C18 H32 O5

327.2173

327.2173

10.987

328.2245

97.38

Negative

 10

3’-N-Acetyl-4’-O-(9-octadecenoyl) fusarochroman one

C35 H54 N2 O6

597.392

597.392

23.251

598.397

61.12

Negative

Other compounds

 1

Ruspolinone

C14 H19 N O3

250.1401

250.1401

4.892

249.1328

53.71

Positive

 2

2-Hexyl-1,3-dioxan-5-ol

C10 H20 O3

211.1297

211.1297

5.705

188.1404

82.89

Positive

 3

Tazobactam

C10 H12 N4 O5 S

301.0601

301.0601

6.173

300.0528

70.41

Positive

 4

Demeton-S-methylsulphon

C6 H15 O5 P S2

284.9975

284.9975

14.124

262.0082

87.99

Positive

 5

Apholate

C12 H24 N9 P3

446.152

446.152

1.045

387.1374

77.14

Negative

 6

Isocitrate

C6 H8 O7

191.0197

191.0197

1.382

192.027

99.86

Negative

 7

Nitecapone

C12 H11 N O6

264.0544

264.0544

2.635

265.0611

64.19

Negative

 8

Licoagroside B

C18 H24 O12

431.1198

431.1198

4.909

432.1269

98.24

Negative

 9

PD 123,177

C29 H28 N4 O3

525.2188

525.2188

6.166

480.2203

58.57

Negative

 10

Vardenafil

C23 H32 N6 O4 S

533.2239

533.2239

8.915

488.2257

61.66

Negative