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Table 3 The main experimental results of 52 putatively identified compounds (1–52)

From: Database-aided UHPLC-Q-orbitrap MS/MS strategy putatively identifies 52 compounds from Wushicha Granule to propose anti-counterfeiting quality-markers for pharmacopoeia

No

RT

min

Name

Molecular ion

Observed m/z value

Theoretical m/z value

Error (δ ppm)

Molecular ion peak and fragment peak

m/z

Plant source

1

0.53

D-gluconic acid

C6H11O7 −

195.0501

195.0505

2.0508

195.0504, 177.0397, 159.0292, 129.0184, 99.0077, 87.0076

Liushenqu

2

0.54

Quinic acid

C7H11O6 −

191.0554

191.0556

1.0468

191.0554, 173.0449, 127.0387, 109.0286, 93.0334, 85.0283

Shanzha [28], Hongcha [29]

3

0.81

Gallic acid

C7H5O5 −

169.0131

169.0137

3.5500

169.0134, 125.0234, 124.0156, 107.0127, 97.0284, 79.0178

Lianqiao [9, 30], hongcha [31]

4

1.65

Protocatechuic acid

C7H5O4 −

153.0182

153.0188

3.9211

153.0184, 110.0316, 109.0284, 108.0206, 91.0177, 81.0334

Chuanxiong [32], Chaihu [33], Lianqiao[9]

5

1.73

5-caffeoylquinic acid

C16H17O9 −

353.0872

353.0873

0.2832

353.0866, 191.0554, 179.0340, 173.0449, 161.0239, 135.0442, 107.0489, 93.0334, 85.0283,

Chaihu [34]

6

2.14

Methyl gallate

C8H7O5 −

183.0291

183.0293

1.0927

183.0291, 168.0056, 140.0110, 139.0389, 124.0156, 95.0128, 89.9247

Hongcha [35]

7a

5.46

Caffeine

C8H11N4O2 +

195.0874

195.0882

4.1007

195.0870, 138.0658, 123.0425, 110.0713, 108.0552, 83.0607, 69.0453, 56.0502

Hongcha [31]

8

7.92

Puerarin

C21H19O9 −

415.1028

415.1029

0.2409

415.1035, 295.0614, 277.0500, 267.0663, 253.0504, 222.0680, 209.0604, 132.0208, 105.0334

Gancao [36], Maiya [37]

9

8.43

Vicenin-2

C27H29O15 −

593.1500

593.1506

1.0115

593.1511, 473.1089, 383.0774, 353.0669, 325.0730, 297.0768, 283.0605, 117.0336

Hongcha [31]

10

8.86

Schaftoside

C26H27O14 −

563.1395

563.1401

1.0655

563.1405, 383.0769, 353.0668, 325.0721, 297.0767, 135.0443, 117.0336, 93.0334, 79.0178

Chaihu [38]

11

8.87

Myricetin-3-O-galactoside

C21H19O13 −

479.0821

479.0826

1.0437

479.0829, 316.0221, 287.0189, 271.0249, 259.0247, 242.0268, 151.0028, 124.0155

Hongcha [39]

12

9.05

Liquiritin

C21H21O9 −

417.1185

417.1186

0.2397

417.1195, 255.0661, 153.0185, 135.0078, 119.0492, 108. 0206, 91.0178

Chaihu [40], Gancao [41]

13

9.13

Vitexin

C21H19O10 −

431.0975

431.0978

0.6959

431.0986, 341.0061, 311.0561, 283.0613, 268.0373, 135.0443, 117.0336

Hongcha [17], Shanzha [28]

14

9.30

Acteoside

C29H35O15 −

623.1967

623.1976

1.4442

623.1977, 461.1666, 179.0341, 161.0236, 143.0339, 133.0285,115.0179

Houpo [42], Lianqiao [9]

15a

9.35

Scoparone

C11H11O4+

207.0649

207.0652

1.4488

207.0646, 191.0331, 163.0386, 151.0750, 146.0359, 135.0437, 107.0492

Chuanxiong [30]

16

9.36

(-)-Pinoresinol

C20H21O6 −

357.1336

357.1338

0.5600

357.1339, 342.1114, 151.0392, 136.0156, 121.0285, 108.0207,

Lianqiao [43]

17

9.39

Isovitexin

C21H19O10 −

431.0976

431.0978

0.4639

431.0981, 341.0667, 323.0559, 311.0556, 283.0612, 269.0462, 117.0337

Hongcha[31]

18

9.51

Isoquercitrin

C21H19O12 −

463.0873

463.0877

0.8638

463.0884, 300.0270, 271.0244, 255.0293, 243.0291, 227.0341,199.0390

Shanzha [44]

19

9.55

Naringenin-7-O-β-D-glucoside

C21H21O10 −

433.1133

433.1135

0.4618

433.1685, 271.0615, 177.0187, 151.0029, 119.0493, 107.0128, 93.0335

Shanzha [45]

20

9.56

Rutin

C27H19O16 −

609.1445

609.1456

1.8058

609.1445, 300.0277, 271.0249, 255.0297, 243.0297, 199.0393, 171.0443, 151.0026

Houpo [42], Chuanxiong [30], Lianqiao [30], Liushenqu [46]

21

9.65

Naringin

C27H31O14 −

579.1708

579.1714

1.0360

579.1730, 459.1143, 271.0611, 227.0694, 151.0028, 119.0492, 107.0127

Zhishi[47], Chenpi[48]

22

9.76

Rosmarinic acid

C18H15O8 −

359.0764

359.0767

0.8355

359.0780, 197.0450, 179.0341, 161.0235, 135.0442, 133.0285, 123.0442

Zisuye [49],

23

9.79

Hesperidin

C28H33O15 −

609.1816

609.1819

0.4925

609.1816, 301.0717, 286.0483, 242.0582, 199.0396, 164.0107, 108.0207

Zhishi [47], Chenpi [50],

24

9.84

Isochlorogenic acid A

C25H23O12 −

515.1180

515.1190

1.9413

515.1226, 353.0878, 179.0342, 173.0447, 135.0441, 93.0335

Qianghuo [51]

25

9.84

Myricetin

C15H9O8 −

317.0294

317.0297

0.9463

317.0304, 178.9979, 151.0029, 137.0235, 119.0134, 109.0284

Hongcha [31]

26

10.00

Astragalin

C21H19O11 −

447.0924

447.0927

0.6710

447.0934, 327.0503, 284.0330, 255.0298, 227.0346, 211.0395, 199.0397, 183.0444

Chuanxiong [52]

27

10.05

Isorhamnetin-3-O-β-D-glucoside

C22H21O12 −

477.1032

477.1033

0.2096

477.1034, 314.0420, 299.0193, 285.0401, 257.0452, 271.0253, 243.0295, 215.0343

Houpo [42]

28

10.38

Saikosaponin A

C42H67O13 −

779.4584

779.4582

0.2566

295.0605, 185.0234, 159.0446, 135.0442, 123.0438, 109.0285

Chaihu [33, 53]

29

10.49

Daidzein

C15H9O4 −

253.0501

253.0501

0.0000

253.0505, 223.0395, 208.0528, 195.0454, 180.0574, 132.0207, 91.0178

Zhishi [47]

30

10.62

Quercetin

C15H9O7 −

301.0348

301.0348

0.0000

301.0353, 178.9978, 151.0028, 149.0234, 121.0285, 107.0128

Chaihu [33], Hongcha [31], Liushenqu [46]

31

10.71

7,4'-dihydroxyflavone

C15H9O4 −

253.0501

253.0501

0.0000

253.0504, 223.0392, 208.0530, 153.0183, 135.0076, 117.0336, 91.0177

Gancao [41]

32

10.87

S-naringenin

C15H11O5 −

271.0609

271.0606

1.1068

271.0613, 177.0182, 165.0185, 151.0027, 119.0492, 107.0128

Zhishi [47], Chenpi [50]

33

10.88

Naringenin chalcone

C15H11O5 −

271.0608

271.0606

0.7378

271.0613, 187.0394, 151.0028, 119.0492, 107.0128, 93.033

Chenpi [50]

34

10.89

Luteolin

C15H9O6 −

285.0401

285.0399

0.7017

285.0405, 257.0444, 217.0504, 199.0394, 175.0393, 151.0027, 133.0285

Shanzha [28, 54]

35

11.08

S-hesperetin

C16H13O6 −

301.0713

301.0712

0.3321

301.0715, 164.0104, 151.0028, 136.0156, 108.0206, 80.0255

Zhishi [47], Qianghuo [55]

36

11.09

Randaiol

C15H13O3 −

241.0863

241.0865

0.8296

241.0867, 223.0761, 197.0965, 157.0652, 141.0700, 95.0126

Houpo [42]

37

11.55

Isoliquiritigenin

C15H11O4 −

255.0656

255.0657

0.3921

255.0603, 153.0181, 135.0073, 119.0493, 91.0177

Chaihu [38], Gancao [41]

38

11.63

Platycodin D

C57H91O28 −

1223.5701

1223.5697

0.3269

1223.5709, 407.2975, 391.3025, 143.0335, 131.0340, 113.0223

Jiegeng [56]

39

11.79

Formononetin

C16H11O4 −

267.0659

267.0657

0.7489

267.0664, 252.0427, 223.0396, 208.0523, 195.0446, 167.0494,132.0206

Chaihu [57, 58]

40a

12.00

S-senkyunolide A

C12H17O2 +

193.1220

193.1229

4.6602

193.0491, 175.1111, 147.1164, 137.0593, 105.0699, 95.0494, 91.0545

Chuanxiong [32],

41

12.49

3,3',4',5,6,7,8-heptamethoxyflavone

C22H23O9 −

433.1486

433.1499

3.0013

433.1479, 418.1250, 403.1008, 345.0589, 205.0860, 165.0542, 127.0388

Chenpi [59]

42

13.20

Licoricesaponin H2

C42H61O16 −

821.3970

821.3960

1.2174

821.3956, 193.0344, 113.0233, 85.0284

Gancao[30]

43

13.26

5-hydroxyflavone

C15H9O3 −

239.0699

239.0708

3.7646

239.0694, 165.0694, 155.0336, 137.0229, 129.0332, 103.0543

Zhisuzi* [60]

44

13.68

Magnolol

C18H17O2 −

265.1230

265.1229

0.3772

265.1234, 247.1125, 245.0972, 243.0811, 223.0767

Houpo

45

14.54

18β-glycyrrhetinic acid

C30H45O4 −

469.3322

469.3318

0.8523

469.3322, 425.3415, 409.3105, 355.2628

Gancao [36, 61]

46

15.42

Linoleic acid

C18H31O2 −

279.2325

279.2324

0.3581

279.2330, 261.2221, 140.6269, 111.0682, 96.9586, 83.0491, 62.8557

Baizhi [62], Chaihu [33], Qianghuo [63], Chuanxiong [52]

47

15.54

Palmitic acid

C16H31O2 −

255.2326

255.2324

0.7836

255.2329, 247.5200, 135.6278, 87.0019, 69.3279, 61.1978

Houpo[42], Chuanxiong [52], Chaihu [33], Zhisuzi [60], Shanzha[28]

48

15.63

Oleic acid

C18H33O2 −

281.2487

281.2486

0.3556

281.2489, 201.4027, 186.0976, 112.4930, 92.1643, 59.9085

Zhisuzi [60], Chaihu [33], Hongcha[31], Baizhi [62], Lianqiao [9]

49

15.81

Ethyl palmitate

C18H35O2 −

283.2641

283.2637

1.4121

283.2642, 265.2533, 186.1121, 149.0329, 125.7779, 92.1631

Houpo [42], Hongcha [31]

50

16.35

Ethyl stearate

C20H39O2 −

311.1683

311.2950

407.0094

311.1689, 183.0113, 133.0650, 119.0492, 79.9561

Houpo [42]

51

16.50

Hypericin

C30H15O8 −

503.0770

503.0767

0.5963

503.0771, 459.0873, 433.0717, 405.0772

Lianqiao [64]

52a

16.70

( +)-4-cholesten-3-one

C27H45O +

385.3456

385.3470

3.6331

385.3451, 367.3355, 255.2094, 123.0804, 109.0650, 97.0651

Liushenqu [65]

  1. The original MS spectra, and identification process were detailed in Additional file 1: S1, Additional file 2: S2, Additional file 3: S3, Additional file 4: S4, Additional file 5: S5, Additional file 6: S6, Additional file 7: S7, Additional file 8: S8, Additional file 9: S9, Additional file 10: S10, Additional file 11: S11, Additional file 12: S12, Additional file 13: 13, Additional file 14: S14, Additional file 15: S15, Additional file 16: S16, Additional file 17: S17, Additional file 18: S18, Additional file 19: S19, Additional file 20: S20, Additional file 21: S21, Additional file 22: S22, Additional file 23: S23, Additional file 24: S24, Additional file 25: S25, Additional file 26: S26, Additional file 27: S27, Additional file 28: S28, Additional file 29: S29, Additional file 30: S30, Additional file 31: S31, Additional file 32: S32, Additional file 33: S33, Additional file 344: S34, Additional file 35: S35, Additional file 36: S36, Additional file 37: S37, Additional file 38: S38, Additional file 39: S39, Additional file 40: S40, Additional file 41: S41, Additional file 42: S42, Additional file 43: S43, Additional file 44: S44, Additional file 45: S45, Additional file 46: S46, Additional file 47: S47, Additional file 48: S48, Additional file 49: S49, Additional file 50: S50, Additional file 51: S51. The m/z value in bold means the diagnostic fragments. The m/z values below 50 were also found by the Xcalibur 4.1 Software package, despite that the scan mode rang was set at m/z 100–1500 in the mass spectra. The m/z values in square bracket means the molecular ion peak. Under the same conditions, 18α-glycyrrhetinic acid was excluded through the comparison with the authentic standard (R.T.) and main diagnostic fragments of m/z 355 (Additional file 44: S44). *, The previous work may confuse 5-hydroxyflavone 3-hydroxyflavone. Four compounds (7, 15, 40, 52) with “a” symbol were identified under positive ion model. All other compounds were identified under negative ion model
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Chinese Medicine

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