Table 3 Characterization of the components of EMP by LC–MS/MS.

From: Comparative evaluation of moutan pods and moutan barks by HPLC-DAD-ESI-MS/MS technique

Peak

tR (min)

Formula

Calculated (m/z)

Experimental (m/z)

Error (PSPm)

Ion mode

Main Fragments by LC–MS/MS

Identification

1

2.76

C8H11NO3

169.0214

169.0215

0.59

[M + H]+

170.0811, 152.0632, 134.0504 , 94.0401

Vitamin B6

2

3.64

C7H6O5

170.0215

170.0212

–1.76

[M-H]⁻

170.0212, 125.0246, 97.0314, 79.0431

Gallic acid

3

3.92

C6H6O2

110.1113

110.1114

0.91

[M-H]⁻

110.1114, 81.0315, 53.0426, 91.0314

Pyrocatechol

4

4.21

C8H8O5

183.0923

183.0288

–2.73

[M-H]⁻

183.0288, 168.0224, 124.0168, 97.0315

Methyl gallate

5

4.56

C23H28O12

496.1580

496.1583

0.60

[M-H]⁻

496.1583, 333.0411, 165.0212, 121.0346

Hydroxypaeoniflorin

6

4.78

C9H6O4

178.1402

178.1404

1.12

[M-H]⁻

178.1404, 149.0,22, 133.0304, 105.0317

Aesculetin

7

5.66

C9H8O4

180.1572

180.1574

1.11

[M-H]⁻

180.1574,135.0445, 161.0316, 117.0352, 93.0318

Caffeic acid

8

6.81

C23H28O11

480.4623

480.4621

–0.42

[M-H]⁻

480.4621, 317.0512, 121.0331, 165.0205

Albiflorin

9

7.23

C30H26O12

578.5204

578.5212

1.38

[M-H]⁻

578.5212, 289.0305, 245.0436, 125.0242

Procyanidine B2

10

7.82

C23H28O11

480.1631

480.1635

0.83

[M-H]⁻

480.1635, 317.0455, 165.0159, 121.0298

Paeoniflorin

11

8.22

C9H8O3

164.1582

164.1576

–3.66

[M-H]⁻

164.1576, 119.0511, 93.0408, 77.0434

p-coumaric acid

12

8.98

C7H6O2

122.1214

122.1216

1.64

[M-H]⁻

122.1216, 77.0423, 93.0334, 105.0316

Benzoic acid

13

10.02

C10H10O4

194.1843

194.1846

1.54

[M-H]⁻

194.1846, 149.0526, 134.0315 , 117.0324

Ferulic acid

14

10.19

C8H8O3

152.1471

152.1467

–2.63

[M-H]⁻

152.1467, 123.0402, 107.0465 , 91.0272

2,4-dihydroxyacetophenone

15

11.45

C14H16O8

302.1932

302.1936

1.32

[M-H]⁻

302.1936, 257.0115,229.1003, 201.0334

Gallogen

16

12.08

C34H28O22

788.5712

788.5726

1.78

[M-H]⁻

788.5726, 635.0885, 483.0411, 313.0222

1,2,3,6-tetra-O-galloyl-β-D-glucose

17

12.19

C41H32O26

940.1182

940.1165

–1.81

[M-H]⁻

940.1165, 769.5591, 599.4381, 169.0142

1,2,3,4,6-O-pentagalloyl glucose

18

12.24

C27H30O24

578.5182

578.5184

0.35

[M-H]⁻

578.5184, 269.0421, 459.0043, 117.0113

Apigenin 7-O-neohesperidoside

19

12.97

C21H20O10

432.1056

432.1055

–0.23

[M-H]⁻

432.1055, 268.0378, 269.0450

Apigenin7-O-glucoside

20

13.51

C30H32O13

600.5688

600.5679

–1.50

[M-H]⁻

600.5679, 437.0843, 479.1024 , 151.0034

Mudanpioside C

21

14.02

C9H10O3

166.1742

166.1744

1.20

[M-H]⁻

166.1744, 137.0324, 150.0315, 93.0314

Paeonol

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