Table 2 HPLC and LC-MSMS data in low and high resolution of different MA parts identified by tentative mass.

Phenolic acids and phenolic glycosides

1

Vanillin

C₈H₈O₃

151.0397, 151.0390

136.0152, 108.0202, 93.0332, 69.0702

− 1.7152

216, 259

*_878.06

*_23.17

–

2

l-Tyrosine methyl ester

C₁₀H₁₃NO₃

194.25, 176.24, 128.23, 84.43

194.0812, 194.0812

176.0706, 162.0561, 118.1188, 96.0562

0.0361

206, 263

*

*

–

3

Bergapten^a

C₁₂H₈O₄

215.0320, 215.0339

179.0555, 131.0447, 113.0228, 89.0227, 71.0121

7.4296

206,224

*

–

*

4

Quinic acid^a

C₇H₁₂O₆

191.0551, 191.0550

173.0444, 127.0386, 111.0072, 85.0279, 59.0122

0.6044

*

–

*

5

Threonic acid^d

C₄H₈O₅

135.0285, 135.0293

117.0179, 89.0227, 75.0071

− 6.3694

202, 220

*

–

6

Caffeoyl quinic acid^a

C₁₆H₁₈O₉

353.0853, 353.0867

263.0588, 173.0443, 155.0337, 113.0228, 89.0227

− 3.9987

202

*

–

*

7

N-Fructosyl isoleucine^d

C₁₂H₂₃NO₇

292.1401, 292.1403

227.0654, 203.0667, 173.0555, 141.0655, 130.0859

3.497

220

*

–

*

8

N-Fructosyl pyroglutamate^d

C₁₁H₁₇NO₈

290.0883, 290.0884

254.0660, 212.0555, 200.0555, 170.0447, 128.0338

− 0.2154

216

*

–

*

9

Tyrosine^d

C₉H₁₁NO₃

180.0656, 180.0655

163.0389, 119.087, 93.0330

0.6865

262, 357

*

–

*

10

Methoxytyrosine^d

C₁₀H₁₃NO₄

210.0765, 210.0761

128.0389, 118.0647, 94.0282, 66.0332

2.1598

221.335

*

*

*

11

Acetylleucine^d

C₈H₁₅NO₃

172.0965, 172.0968

130.0859, 59.0803

− 1.6122

209, 259, 335

*

*

*

12

Tryptophan^d

C₁₁H₁₂O₂N₂

203.0818, 203.0815

142.0652, 116.0489, 97.0283

1.2432

215, 239, 258

*

*

–

13

Gallic acid^b,C

C₇H₆O₅

169.0132, 196.0131

125.0229, 97.0281, 65.0016

0.2002

258. 288, 373

*

^10.01

–

*

^20.01

14

Salicylic acid^d

C₇H₆O₃

137.0232, 137.0239

93.0330

− 4.7078

220

*

*

*

15

Benzoic acid^d

C₁₃H₁₆O₉

315.0717, 315.0711

165.0176, 152.0101, 132.0005, 108.0200, 85.0276

2.0880

202, 252

*

*

–

16

Cinnamyl alcohols ^a

C₉H₁₀O₃

165.0546, 165.0546

147.0439, 119.0487, 72.9915

− 0.0573

262, 319, 380

*

–

*

17

Caffeoylquinic acid^a

C₁₆H₁₈O₉

353.0876, 353.0880

191.0562, 180.0377, 161.0228, 135.0435

2.525

254, 348

*

*

*

18

Caffeic acid^b,a

C₉H₈O₄

179.0342, 179.0339

135.0437, 103.9188, 71.0122

1.9857

241, 335

–

*_25.46

*_106.27

19

P-Coumaric acid^b

C₉H₈O₃

163.0389, 163.0395

119.0488

− 4.0167

245

–

*

^162.91

*

^17.16

20

Ferulic acid^b,C

C₁₀H₁₀O₄

193.0492, 193.0495

178.0259, 149.0599, 134.0357

1.6080

241, 331

*

^29.76

–

*

^59.60

21

Citric acid^a

C₆H₈O₇

190.20, 110.26

191.0184, 191.0186

111.0071, 87.0070

− 1.4275

241, 320

*

–

–

22

Propyl gallate^b

C₁₀H₁₂O₅

211.0242, 211.0237

167.0339, 123.0437, 93.0330, 65.0381

2.1586

–

*

_F4713.85

*

34.70

*

20.50

23

Vanillic acid hexoside^a

C₁₄H₁₈O₉

329.0884, 329.0867

195.1921, 167.0340, 109.0281

5.0758

202, 209

*

*

*

24

Sinapic acid-O-glucoside^a

C₁₇H₂₂O₁₀

385.1148, 385.1166

263.0767, 223.0605, 205.1228, 173.0441, 153.0909

4.6739

241, 335

*

*

25

Cinnamic acid^b

C₉H₈O₂

147.0444, 147.0441

–

2.2565

256, 356

*_45.91

*_61.32

*_83.63

26

4-O-Feruloylquinic acid^a

C₁₇H₂₀O₉

367.1024, 367.1024

193.0498, 173.0443, 134.0358, 93.0327

0.0014

263, 349

*

*

27

Kaempferol-3-O-Sophortrioside^a

C₃₃H₄₀O₂₁

771.17, 609.08, 300.44, 178.20

771.2281, 771.2289

609.1613, 301.0349

1.0373

241, 263

*

*

28

Quercetin 3-O-glucosyl-glucoside^a

C₃₀H₂₆O₁₅

625.12, 462.90, 300.50

625.1530, 625.1550

463.0885, 301.0351

3.1992

241,335

*

29

Diosmetin-7-O-rutinoside^a

C₂₈H₃₂O₁₅

607, 299.46, 270.41

607.1668, 607.1685

299.0199, 270.0160

2.7998

241, 267, 310

*

*

*

30

Kaempferol-3-O-rutinoside^a

C₂₇H₃₀O₁₅

593.09, 284.45, 254.35, 189.16

593.1531, 593.1501

485.1238, 388.0862, 285.0401

5.0235

241, 270, 310

*

31

Peonidin 3-rutinoside^a

C₂₈H₃₃O₁₅

608.12, 341

63

608.1401, 608.1470

343.0461, 300.0273, 271.0236, 178.9975, 125.0230

11.3460

241, 270, 310

*

*

32

Sulfo jasmonate^d

C₁₂H₁₈O₇S

305.0699, 305.0690

255.1124, 96.9585

2.9656

241, 306, 349

*

*

33

Luteolin-7-O-β-d-glucopyranoside^b,d

C₂₁H₂₀O₁₁

447.0929, 447.0922

285.0405

1.5147

241, 320

*

_210.21

*

50.23

*

120.56

34

Delphinidin 3-rutinoside^a

C₂₇H₃₁O₁₆

610.1607, 610.1603

301.0324, 272.0288, 151.0024

− 0.6555

241,270, 306, 320

*

–

–

35

Quercetin O-rhamnoside-O-hexoside^a,b

C₂₇H₃₀O₁₆

609. 11, 300.48, 242.59

609.1554, 609.1560

343.0462, 301.0716, 242.0568, 151.0023

0.9849

241, 270

*

–

*

36

Naringin^b

C₂₇H₃₂O₁₄

579.13, 458.95, 270.45

579.1782, 579.1771

459.1146, 402.1311, 339.0713, 271.0612, 235.0239, 181.0490, 151.0023

− 1.8992

241, 320

*_470.93

*_19.16

–

37

Quercetin-3-O-glucoside^C

C₂₁H₂₀O₁₂

462.96, 300.46

463.0886, 463.0871

300.0273, 271.0241, 151.2179

3.2179

241, 277, 320

*

*

*

38

Quercetin-3-O-rutinoside^a,b

C₂₇H₃₀O₁₆

609.08, 300.44

609.1576, 609.1580

325.700, 301.0707, 242.0578, 151.0020

0.6566

241, 277, 320

*_3806.15

*_480.14

*_50.08

39

isorhamnetin-3-O-galactoside-6″-rhamnoside^a

C₂₈H₃₂O₁₆

623.12, 314.56, 466.90

623.1368, 623.1370

463.0908, 357.0613, 314.0431, 271.0251, 151.0024

0.3209

241, 270, 320

*

*

–

40

Kaempferol-3-O-glucoside^a

C₂₁H₂₀O₁₁

446.97, 283.42, 254.42, 150.15

447.0931, 447.0922

284.0325, 255.0300, 151.0031

2.0608

241, 320

*

*

*

41

Apigenin-7-O-neohesperidoside^a

C₂₇H₃₀O₁₄

577.87

577.1615, 577.1617

460.0598, 269.0454, 175.0395

0.3465

241, 270, 306

*

-

*

42

isorhamnetin-3-O-glucoside^a

C₂₂H₂₂O₁₂

476.96, 356.58, 313.61, 242.32

477.1044, 477.1028

357.0601, 314.0432, 243.0270, 258.0270, 151.0027

3.4546

241, 270, 320

*

-

*

43

Dodecyl sulfate^a

C₁₂H₂₆O₄S

265.1479, 265.1468

219.8447, 185.1164,96.9584

3.9646

241, 270, 306

*

–

–

45

2-Methoxycinnamic acid^d

C₁₀H₁₀O₃

177.0545, 177.0546

162.0311, 145.0279, 121.0277

− 0.7429

241, 306

*

–

*

46

Daidzein^b

C₁₅H₁₀O₄

253.1444, 253.1434

191.14440, 125.0956

3.6650

241, 267

–

*_14.22

–

47

Aloe-emodin^d

C₁₅H₁₀O₅

269.0456, 269.0444

225.1853

4.1364

246, 275

*

–

–

48

Catechin^b,C

C₁₅H₁₄O₆

289.0507, 289.0495

245.0601, 217.0650

3.9939

243, 281

*^908.23

–

–

49

Delphinidin^d

7-hydroxyflavonoids

C₁₅H₁₁O₇

301.0354, 301.0343

273.0391, 178.9977, 151.0023, 121.0278

2.8125

241, 277, 320

–

*

*

50

Quercetin^b,C

C₁₅H₁₀O₇

301.0356, 301.0343

178.9977, 151.0025, 121.0277, 83.0123

3.8263

245

*

^1222.64

*

^379.66

*

^183.59

51

Atractylenolide III^d (sesquiterpenoid)

C₁₅H₂₀O₃

247.1336, 247.1329

203.1433, 185.1327, 169.1007

3.0975

241, 306

*

–

*

52

Wogonin^d (8-O-methylated flavonoids)

C₁₆H₁₂O₅

283.0611, 283.0601

268.0374, 157.0088

3.5196

–

*

–

*

53

Kaempferol-4′-methyl ether^d (flavonols)

C₁₆H₁₂O₆

299.0562, 299.0550

284.0326, 256.0372

4.1108

241, 310, 403

*

–

*

54

Kaempferol^a

C₁₅H₁₀O₆

285.0405, 285.0394

151.0033

4.0797

245, 310

–

*

*

Phenylphenalenones

56

2-(4^/-hydroxyphenyl)-1,8-naphthalic anhydride

C₁₈H₁₀O₄

289.0507, 289.0495

245.0610, 221.1175, 176.1829

3.9939

245, 270

*

57

Musanolone E

C₁₉H₁₂O₄

303.0662, 303.0652

285.0555, 259.0756

3.3237

245, 270

*

58

2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol

C₂₀H₁₈O₄

321.1129, 321.1121

306.0895, 212.0462, 199.1693

2.3325

245, 277

*

59

2,3-dihydro-2,3-dihydroxt-4-(4^/-hydroxyphenyl) phenalen-l-one

C₁₉H₁₄O₃

305.0813, 305.0808

277.0876, 249.0900, 180.0665, 108.0201

1.6191

245, 277

*

–

*

60

2-hydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one

C₂₀H₁₄O₃

301.0861, 301.0859

286.0634, 258.0685, 176.1632

0.6636

245, 277

*

–

–

61

Irenolone

C₁₉H₁₂O₃

287.0713, 287.0703

259.0766, 107.0167

3.6536

245, 270

*

–

–

62

Anigorufone

C₁₉H₁₂O₃

287.0713, 287.0703

259.0762, 138.1300

3.4410

–

*

*

63

Hydroxyanigorufone

C₁₉H₁₂O₂

271.1807, 271.1798

253.1807, 209.1911

3.5101

–

*

*

Fatty acid, triterpenes and lipids

64

Isopropylmalic acid^d

|Hydroxy fatty acids^d

C₇H₁₂O₅

175.0600, 175.0601

131.0697, 115.0385, 85.0642

− 0.4976

241, 306

*

-

65

Azelaic acid^d

C₉H₁₆O₄

187.0966, 187.0965

125.0958, 111.0072, 97.0643

0.5488

242, 326

*

66

Hydroxysebacic acid^d

C₁₀H₁₈O₅

217.1074, 217.1071

171.1016, 155.1063, 88.1209

1.5718

241, 335

*

67

FA 18:2 + 4O^d

Long-chain fatty acids

C₁₈H₃₂O₆

343.2124, 343.2115

292.9891, 211.1328, 59.0123

2.6739

241, 277, 306

*

68

A 18:2 + 3O^d

|Lineolic acids and derivatives

C₁₈H₃₂O₅

327.2176, 327.2166

309.2063, 291.1964, 229.1443, 211.1334, 181.1380, 171.1015, 137.0952, 113.0243, 85.0279

3.0249

241, 277, 306

*

*

*

69

FA 18:1 + 3O^d

|Long-chain fatty acids

C₁₈H₃₄O₅

329.2332, 329.2323

314.0430, 259.1550, 229.1433, 171.1011, 101.0676

2.8376

241, 277, 306

*

70

FA 18:1 + 2O^d

C₁₈H₃₄O₄

313.2385, 313.2373

285.0403, 178.9978, 155.1066

3.6997

249, 275

*

*

*

71

FA 18:4 + 2O^d

|Lineolic acids and derivatives

C₁₈H₃₀O₄

309.2053, 309.2060

291.1965, 221.1532, 209.1177, 195.1019, 171.1018, 113.0950

-2.5053

249, 272

*

*

*

72

FA 18:4 + 2O^d

|Lineolic acids and derivatives

C₁₈H₂₈O₄

307.19186, 307.18979

289.1808, 259.1724, 235.1337, 211.1334, 185.1170, 121.0642

2.07

245, 349

*

*

73

FA 18:1 + 1O^d

Lineolic acids

C₁₈H₃₄O₃

297.2434, 297.2424

297.2329, 253.2476, 183.0114, 155.1065, 127.1114

3.2172

272

*

*

74

FA 18:3 + 1O^d

C₁₈H₃₀O₃

292.69, 274.55, 223.39, 194.36

293.2123, 293.2111

275.2015, 223.1699, 211.1334, 183.1018, 171.1016, 155.1068, 121.1008

3.9528

249

*

*

*

75

LPE 16:0^d

C₂₁H₄₄NO₇P

452.2786, 452.2785

294.9081, 255.2330, 234.1745, 92.9932

–

*

*

*

76

Corosolic acid^d (triterpenoids)

C₃₀H₄₈O₄

471.3472, 471.3469

354.3522

0.6621

–

–

*

*