Metabonomics Combined with UPLC-MS Chemical Profile for Discovery of Antidepressant Ingredients of a Traditional Chinese Medicines Formula, Chaihu-Shu-Gan-San

Table 1

The potential biomarkers of CUMS-induced depression and their variation tendency after oral administration of CSGS or QZ extract for 28 days.

NMR

UPLC-Q-TOF/MS

No.

Metabolites

δ (ppm) and multiplicity

Trend

No.

Metabolites

TR

𝑀/𝑍

Selected ion

Elemental composition

Fragment of MS/MS

Trend

CUMS^c

CSGS^d

QZ^d

CUMS^c

CSGS^d

QZ^d

1

Lipid(CH3CH2)

0.94 (t)

↓**

↑**

↑**

15

Dopamine^a

1.07

154.1628

[M+H]^+

C8H11NO2

154.1628; 119.1435; 109.1635; 91.1547

↑**

↓**

↓**

2

Isoleucine

0.94 (t)

↓**

↑**

↑

16

Histamine^b

0.7

112.0727

[M−H]^−

C5H9N3

112.0727; 95.0653

↑**

↓**

↓**

3

Glutamate

2.36 (m)

↓**

↑**

↑

17

Isobutyrylglycine^b

1.15

144.1583

[M−H]^−

C6H11NO3

128.2656; 74.1324

↑**

↓**

↓**

4

L-dopa

2.96 (d)

↓**

↑**

↑

18

2-phenylethanol glucuronide^b

5.94

297.0976

[M−H]^−

C14H18O7

ND

↑**

↓**

↓**

5

α-glucose

3.86 (dd), 5.23 (d)

↑**

↓**

↓**

19

3-hydroxyhippuric acid^a

4.36

195.1846

[M+H]^+

C9H9NO4

195.1846; 180.0856

↓**

↑**

↑**

6

L-serine

3.96 (d)

↑**

↓**

↓**

20

Creatine^a

4.36

132.0951

[M+H]^+

C4H9N3O2

132.0951; 90.1743

↓**

↑**

↑**

7

Phenylalanine

3.97, 7.32 (m)

↑**

↓**

↓**

21

5-aminoimidazole-4-carboxamide^b

2.93

125.0874

[M−H]^−

C4H6N4O

ND

↓**

↑**

↑**

8

Hippurate acid

7.55 (m), 7.57 (m), 7.84 (d)

↑**

↓**

↓**

22

Glyceric acid 1,3-biphosphate^a

0.59

267.0585

[M+H]^+

C3H8O10P2

267.0585; 250.0323

↓**

↑**

—

9

Kynurenic acid

7.64 (d)

↑**

↓**

↓**

23

L-kynurenine^a

0.64

209.0795

[M+H]^+

C10H12N2O3

209.0795; 192.1320; 94.3122

↓**

↑**

—

10

Acetoacetate

2.22 (s)

↓**

↑**

—

24

2-aminomuconate semialdehyde^b

9.29

140.1169

[M−H]^−

C6H7NO3

ND

↓**

↑**

—

11

3-hydroxybutyrate

2.31 (d), 2.33 (m), 2.38 (m)

↓**

↑**

—

25

2-amino-3-carboxymuconate semialdehyde^b

9.69

184.1278

[M−H]^−

C7H7NO5

ND

↓**

↑**

—

12

Pyruvate

2.36 (s)

↓**

↑**

—

26

N-acetylserotonin^b

4.68

217.1081

[M−H]^−

C12H14N2O2

ND

↓**

—

↑**

13

Glutamine

2.08 (m)

↓**

↑**

—

27

Indole-3-ethanol^a

3.37

162.1183

[M+H]^+

C10H11NO

162.1183; 144.1054

↑**

—

↓**

14

Tyrosine

7.22 (m)

↑**

↓**

—

28

5-methoxytryptamine^a

1.26

191.0824

[M+H]^+

C11H14N2O

191.0824; 173.0807; 160.097

↑**

—

↓**

^aThe potential biomarkers were detected by UPLC-Q-TOF/MS in positive mode.
^bThe potential biomarkers were detected by UPLC-Q-TOF/MS in negative mode.
^cChang trend compared to control group.
^dChang trend compared to CUMS group.
The levels of potential biomarkers were labeled with (↓) downregulated and (↑) upregulated (^∗𝑃<0.05; ^∗∗𝑃<0.01); (—) represents no statistically significant difference.
CUMS: model group; CSGS: CSGS treated group with CUMS; QZ: QZ treated group with CUMS.