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Table 2 The common chemical components identified with names and formulas in all three SHL preparation forms

From: Metabolomics analyses of traditional Chinese medicine formula Shuang Huang Lian by UHPLC-QTOF-MS/MS

No

Formula

Name

tR (min)

Observed mass

Database mass

Precursor ion, m/z

MS/MS quantifier, m/z

MS/MS qualifier, m/z

1

C21H20O13

Tagetiin

1.71

480.0895

480.0916

479.0815, [M−H]−

315.0344

139.0030

2

C28H16O5

Naphthofluorescein

4.61

432.1022

432.1031

431.0940, [M−H]−

268.0365

239.0332

3

C21H26N4O8

Trp-Glu-Glu

7.88

462.1731

462.1751

485.1633, [M+Na]+

339.1063

213.0327

4

C9H6O3

Umbelliferone

8.15

162.0316

162.0316

163.0388, [M+H]+

63.0232

89.0393

5

C16H18O9

Chlorogenic acida

8.15

354.0950

354.0951

355.1023, [M+H]+

89.0391

163.0388

6

C10H10O4

Methyl caffeate

9.75

194.0579

194.0582

195.0652, [M+H]+

77.0387

95.0491

7

C10H12O5

Danielone

9.75

212.0683

212.0682

213.0755, [M+H]+

107.0491

151.0391

8

C8H6O3

Piperonal

9.76

150.0318

150.0319

151.0391, [M+H]+

51.0228

77.0383

9

C16H22O10

Geniposidic acid

9.76

374.1211

374.1213

397.1106, [M+Na]+

235.0573

255.0855

10

C16H18O8

p-Coumaroyl quinic acid

10.48

338.1003

338.1002

339.1078, [M+H]+

91.0544

147.0435

11

C16H22O9

Tarennoside

11.72

358.1264

358.1264

359.1337, [M+H]+

197.0811

127.0390

12

C15H26N6O6

Asp-Arg-Pro

11.72

386.1912

386.1916

385.1831, [M−H]−

153.0919

59.0145

13

C16H28N6O8

Arg-Glu-Glu

11.72

432.1969

432.1960

431.1894, [M−H]−

269.0449

387.0756

14

C10H12O4

Paeonilactone B

11.78

196.0736

196.0732

197.0808, [M+H]+

127.0386

53.0386

15

C20H27N5O6

Thr-Gln-Trp

15.15

433.1945

433.1943

434.2017, [M+H]+

85.0283

145.0490

16

C20H24N4O6

Pro-Trp-Asp

15.15

416.1680

416.1696

434.2017, [M+NH4]+

295.1026

285.1343

17

C15H21N5O8

Asp-Glu-His

16.34

399.1396

399.1390

417.1734, [M+NH4]+

285.1301

85.0284

18

C16H18N6O4

2-Phenylaminoadenosine

16.50

358.1394

358.1387

357.1315, [M−H]−

151.0398

136.0177

19

C27H30O16

Rutin

17.73

610.1536

610.1537

611.1611, [M+H]+

303.0497

465.1027

20

C21H18O12

Luteolin 3′-glucuronide

18.13

462.0814

462.0797

463.0872, [M+H]+

287.0550

123.0080

21

C21H20O11

Luteolin-7-O-glucosidea

19.30

448.1007

448.1006

449.1080, [M+H]+

287.0548

153.0178

22

C21H26O12

Plumieride

21.08

470.1424

470.1423

471.1499, [M+H]+

163.0387

325.0912

23

C29H36O15

Forsythoside Aa

21.08

624.2046

624.2054

642.2394, [M+NH4]+

471.1486

163.0385

24

C13H28N6O8

Zwittermicin A

22.64

396.1975

396.1979

395.1906, [M−H]−

263.1487

101.0251

25

C20H20O5

Morachalcone A

23.24

340.1309

340.1313

341.1384, [M+H]+

137.0592

291.1008

26

C26H32O11

Brusatol

23.24

520.1943

520.1945

538.2284, [M+NH4]+

235.0961

175.0754

27

C27H30O14

Isofurcatain 7-O-glucoside

25.01

578.1637

578.1637

579.1708, [M+H]+

271.0600

433.1131

28

C25H24O12

Apigenin 7-(3″,4″-diacetylglucoside)

25.96

516.1268

516.1269

517.1342, [M+H]+

163.0394

337.0914

29

C21H20O10

Isovitexin

29.87

432.1059

432.1058

433.1135, [M+H]+

271.0608

123.0080

30

C27H34O11

Undulatone

30.67

534.2073

534.2065

533.2000, [M−H]−

371.1487

356.1261

31

C21H18O11

Baicalina

32.01

446.0846

446.0849

447.0918, [M+H]+

271.0602

123.0079

32

C27H34O11

Forsythina

32.31

534.2097

534.2101

552.2445, [M+NH4]+

355.1527

189.0910

33

C22H20O12

Hispidulin 7-glucuronide

33.08

476.0957

476.0957

477.1030, [M+H]+

301.0706

286.0474

34

C21H18O10

Chrysin 7-glucuronide

33.44

430.0901

430.0902

431.0974, [M+H]+

255.0660

153.0179

35

C22H20O11

Wogonin 7-glucuronide

33.69

460.1007

460.1008

461.1080, [M+H]+

285.0756

270.0522

36

C21H18O11

Apigenin 7-glucuronide

34.37

446.0845

446.0845

447.0918, [M+H]+

271.0597

73.0286

37

C16H12O6

Kaempferide

36.46

300.0638

300.0629

301.0710, [M+H]+

286.0462

184.0002

38

C15H10O5

Baicalein

36.68

270.0531

270.0530

271.0604, [M+H]+

123.0085

68.9975

39

C21H24O6

Kadsurin A

37.82

372.1575

372.1573

390.1916, [M+NH4]+

137.0600

355.1549

40

C16H12O5

Wogonin

39.51

284.0686

284.0674

285.0758, [M+H]+

270.0536

77.0387

41

C17H14O6

5,3′-Dihydroxy-7,4′-dimethoxy-4-phenylcoumarin

39.88

314.0791

314.0792

315.0863, [M+H]+

71.0129

285.0407

42

C19H18O8

Skullcapflavone II

40.19

374.1001

374.0999

375.1075, [M+H]+

345.0596

197.0086

43

C15H22O2

Eremophilenolide

45.47

234.1622

234.1623

235.1696, [M+H]+

57.0704

180.1141

44

C24H50NO7P

PE (19:0/0:0)

46.58

495.3325

495.3329

496.3399, [M+H]+

184.0732

104.1073

45

C19H38O4

1-Monopalmitin

50.89

330.2774

330.2769

331.2846, [M+H]+

67.0538

57.0694

46

C51H84O15

1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(galactosyl-alpha-1-6-galactosyl-beta-1)-glycerol

51.06

936.5809

936.5810

954.6148, [M+NH4]+

614.4875

335.2578

47

C45H74O10

1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-Beta-d-galactosyl-sn-glycerol

51.30

774.5282

774.5282

792.5616, [M+NH4]+

614.4787

336.2604

  1. aQ markers