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Table 2 Marker metabolites found in the GC/MS chromatograms of any two groups of CK, SK, and NC

From: Plasma metabolomic profiling of dairy cows affected with ketosis using gas chromatography/mass spectrometry

No

Compoundsa

RTb(min)

Fragsc(m/z)

CK vs.NC

SK vs.NC

CK vs.SK

Biochemical pathwayg

VIPd

P e

FCf

VIPd

P e

FCf

VIPd

P e

FCf

1

LA

5.68

147

1.88

2.62E-04

−0.79

2.13

4.90E-04

−0.73

   

Glycolysis;gluconeogenesis

2

GLCA

16.56

319

1.76

6.84E-04

−0.79

2.02

1.58E-03

−0.66

   

Pentose and glucuronate interconversions

3

L-ala

6.23

116

2.03

8.88E-05

−0.75

1.18

4.86E-02

−0.28

2.22

1.22E-03

−0.47

Alanine and aspartate metabolism

4

GA

5.87

147

1.89

1.53E-04

−0.56

2.12

5.94E-04

−0.48

   

Fatty acid metabolism

5

Ribitol

14.3

217

1.07

3.54E-02

−0.48

1.19

4.77E-02

−0.27

   

Glycolysis; Pentose phosphate Pathway

6

pGlu

11.83

156

1.54

2.83E-03

−0.43

1.34

1.77E-02

−0.29

   

Glutathione metabolism

7

Gal

16.03

73

1.83

9.86E-04

−0.38

1.85

3.02E-03

−0.61

   

Galactose metabolism

8

THBA

12.17

292

1.46

7.32E-04

−0.38

1.43

1.77E-02

−0.24

   

Fatty acid metabolism; Butanoate metabolism

9

Glc

16.21

319

1.66

2.98E-04

−0.31

1.77

2.78E-03

−0.22

2.26

2.15E-02

−0.14

Glycolysis/gluconeogenesis

10

Gly

9.05

174

1.45

1.62E-03

0.37

2.16

4.21E-05

0.45

   

Glycine, Serine and Threonine Metabolism

11

L-ile

8.87

158

1.67

1.72E-04

0.41

2.2

1.97E-05

0.44

   

Valine, leucine and isoleucine degradation

12

AABA

7.19

130

1.29

8.28E-03

0.53

1.94

1.89E-04

0.7

   

Fatty Acid Metabolism; Glycolysis; Glutamate metabolism;

13

AMA

11.19

218

1.35

2.58E-03

0.56

2.12

2.83E-05

0.67

   

dicarboxylic acid; malonate; biosynthetic formation of glycine

14

αTP

26.16

502

1.79

6.08E-03

0.57

1.11

5.02E-02

0.41

   

Antioxidant

15

Sitosterol

28.57

357

2.25

7.58E-07

0.70

1.37

6.92E-03

0.41

1.69

1.71E-02

0.29

Steroid biosynthesis;immunity

16

HMA

13.68

129

1.79

2.42E-04

0.82

1.39

6.73E-03

0.47

   

cholesterol synthesis and fatty acid mobilization

17

3HV

8.05

147

1.86

9.89E-05

0.91

1.8

7.83E-03

0.59

2.59

1.57E-03

0.31

Valine, leucine and isoleucine biosynthesis

18

PA

17.26

117

2.04

4.68E-05

1.00

2.05

1.25E-04

0.77

   

Fatty acid metabolism

19

HA

18.17

327

2.08

1.18E-05

1.09

2.24

2.94E-05

0.75

2.08

3.68E-02

0.34

Fatty acid metabolism

20

SA

18.71

341

2.26

5.60E-07

1.14

2.22

4.30E-05

0.76

2.34

8.85E-03

0.37

Fatty acid metabolism

21

BHBA

7.02

147

2.58

2.83E-10

1.33

3.06

2.43E-10

0.81

3.32

4.49E-05

0.53

Synthesis and degradation of ketone bodies

22

T-9-OA

18.82

339

2.09

1.76E-06

1.39

2.45

3.75E-07

1.06

   

Fatty acid metabolism

23

MA

15.36

285

1.73

7.58E-05

1.58

2.22

4.87E-06

1.14

   

Fatty acid metabolism

24

C-9-HA

17.09

311

1.68

9.90E-05

1.66

2.15

6.81E-06

1.28

   

Fatty acid metabolism

25

2PC

10.23

156

2.19

4.12E-06

1.79

2.77

1.53E-09

1.78

   

Lysine metabolism

26

L-ser

9.77

204

1.34

1.43E-02

−0.49

   

2.37

3.36E-04

−0.43

Glycine, serine, and threonine metabolism

27

GABA

11.91

84

1.73

2.91E-04

−0.71

   

2.27

8.44E-04

−0.48

Fatty acid metabolism; Glycolysis; Glutamate metabolism; Pyruvate metabolism

28

Melibiose

24.37

204

1.05

2.19E-02

−0.66

      

Arginine and proline metabolism

29

Erythritol

11.72

147

1.1

1.75E-02

−0.43

      

Galactose metabolism

30

3HIV

7.69

75

1.05

1.24E-02

−0.26

      

Pentose phosphate pathway

31

2Me3HB

7.53

117

1.34

5.91E-03

0.36

      

Valine, leucine and isoleucine biosynthesis

32

Xylitol

14.11

307

1.2

5.67E-03

0.42

      

Fatty acid metabolism; ketogenesis

33

4HYP

11.88

230

   

1.61

5.97E-03

0.47

1.3

2.90E-02

−0.24

Glycolysis; Pentose phosphate Pathway

34

L-orn

15.17

142

   

1.16

6.00E-02

−0.68

   

Urea Cycle; D-arginine and D-ornithine metabolism

35

MMA

8.53

319

   

1.33

1.83E-02

−0.39

   

dicarboxylic acid;malonate

36

2-KG

12.47

73

   

1.17

4.48E-02

−0.26

   

TCA Cycle; Glycolysis

37

L-leu

8.57

158

   

1.28

1.84E-02

0.19

   

Valine, leucine, and isoleucine metabolism

38

Citrate

15.24

73

      

1.72

7.87E-03

−0.59

TCA Cycle

39

DHBA

10.7

73

      

2.28

1.75E-02

−0.29

Fatty acid metabolism; Butanoate metabolism

40

L-pro

8.91

142

      

1.53

1.43E-02

−0.22

Arginine and proline metabolism

  1. aSignificant changes in the levels of corresponding metabolites between arbitrary two groups by the ANOVA and t-test (P < 0.05).
  2. 2PC 2-piperidinecarboxylic acid, C-9-HA cis-9-hexadecenoic acid, MA myristic acid, T-9-OA Trans-9-octadecenoic acid, BHBA 3-hydroxybutyric acid, SA stearic acid, HA heptadecanoic acid, PA palmitic acid, 3HV 3-hydroxyvaleric acid, HMA 3-hydroxy-3-methylglutaric acid, αTP α-tocopherol, AMA aminomalonic acid, AABA α-aminobutyric acid, L-ile l-isoleucine, Gly glycine, Glc Glucose, THBA 2,3,4-trihydroxybutyric acid, Gal galactose, pGlu pyroglutamic acid, GA glycolic acid, L-ala l-alanine, GLCA glucuronic acid, LA lactic acid, GABA 4-aminobutyric acid, L-ser l-serine, 4HYP 4-hydroxyproline, 3-HIV 3-hydroxyisovaleric acid, 2Me3HB 2-methyl-3-hydroxybutyric acid, L-orn l-ornithine, MMA methylmalonic acid, 2-KG 2-ketoglutaric acid, L-leu l-leucine, Cit citrate, DHB 3,4-dihydroxybutyric acid, L-pro, l-proline.
  3. bRetention time.
  4. cPeaks in total ion chromatograms (TICs) are numbered according to their retention time. The identification of a metabolite is based on National Institute of Standards and Technology (NIST08) mass spectra database according to the match of masses (m/z) between the interested peak’s fragmentation pattern and that from the standard database.
  5. dVariable importance in the projection (VIP) was obtained from OPLS-DA model with value higher than 1.0.
  6. eThe p-value calculated from two-tailed student's t test.
  7. fFold change (FC) was calculated as binary logarithm of average mass response ratio between two groups, where the positive value means that the average mass response of the metabolite in the former is larger than that in the latter and vice versa.
  8. gInformation from KEGG database or NuGOwiki database.