Table 2

Identifications and changing trends for the biomarkers of calcium deficiency.

No.

RT

(min)

Actual mass(Da)

Exact mass(Da)

Mass error, ppm

Molecule composition

Identity

Trendb

Onset

Disappear

Type


1

1.21

191.0173

191.0192

9.9

C6H8O7

Citrateb

1

12

A

2

1.20

111.0073

111.0082

8.1

C5H4O3

Ion fragment of citrateb

1

12

A

3

0.68

176.9366

176.9354

6.8

H4P2O7

Pyrophosphoric acidb

1

12

A

4

0.98

145.0158

145.0137

14.5

C5H6O5

Oxoglutaric acidc

1

12

A

5

0.96

175.0251

175.0243

4.5

C6H8O6

Ascorbic acidb

1

12

A

6

5.89

192.0629

192.0661

16.7

C10H11NO3

Phenylacetylglycinec

1

12

A

7

5.97

74.0238

74.0242

5.4

C2H5NO2

    Glycine
b

1

12

A

8

1.02

101.0237

101.0239

2.0

C4H6O3

Acetoacetic acidc

1

12

A

9

6.42

283.0714

283.0679

12.4

C10H12N4O6

Xanthosinec

1

12

A

10

6.81

231.0702

231.0657

19.5

C13H12O4

Naphthoxylactic acidd

6

12

C

11

9.30

407.2809

407.2797

2.9

C24H40O5

Cholanoic acidc

5

12

C

12

1.14

167.0211

167.0205

3.6

C5H4N4O3

Uric acidb

1

5

B

13

0.99

293.0520

293.0484

12.3

C9H14N2O7S

L-Glutamic acid, N-[[[(1S)-1-carboxy-2-mercapto-ethyl]amino]carbonyl]-d

1

12

A

14

1.02

243.0625

243.0617

3.3

C9H12N2O6

Pseudouridineb

8

12

C

15

8.19

201.1134

201.1127

3.5

C10H18O4

Sebacic acidc

1

7

B

16

6.44

113.0231

113.0239

7.1

C5H6O3

4-Oxo-2-pentenoic acidd

1

12

A

17

0.65

124.0059

124.0068

7.3

C2H7NO3S

Taurineb

2

12

A

18

8.21

199.1352

199.1334

9.0

C11H20O3

6-(2-hydroxycyclopentyl) hexanoic acidd

1

12

A

19

6.43

212.0020

212.0018

0.9

C8H7NO4S

Indoxyl sulfatec

1

8

A

20

6.44

175.0236

175.0243

4.0

C6H8O6

D-glucurono-6,3-lactonec

1

12

A

21

7.15

171.1008

171.1008

0

C7H12N2O3

Glycylprolinec

2

9

B

22

5.87

222.0808

222.0766

18.7

C11H13NO4

N-acetyl-L-tyrosinec

2

9

B

23

8.46

113.0964

113.0966

1.8

C7H14O

Ethyl isobutyl ketone d

1

12

A

24

2.36

328.0451

328.0447

1.2

C10H11N5O6P

Cyclic adenosine monophosphateb

1

12

A

25

4.31

178.0499

178.0504

2.8

C9H10NO3

Hippuric acidb

1

12

A

26

1.08

129.0170

129.0188

14

C5H6O4

Monomethyl fumarated

6

12

C

27

0.67

194.9456

194.9460

2.1

H6P2O8

Phosphoric acidb

1

12

A


Abbreviations: RT, retention time (minute). aArrow denoted the increase or decrease of the metabolites in low-calcium diet rat compared with those in the control rats. Type A: the biomarkers seen throughout the progression of calcium deficiency. Type B: the biomarkers appeared at the initial stage and dizappeared at the middle or late stage. Type C: the biomarkers seen at the middle or late stage. b Biomarkers confirmed using standard samples. c Biomarkers identified by tandem mass spectrometry (MS/MS) spectra of databases. d The possible elemental compositions of biomarkers determined based on exact mass data and MS fragmentation.

Wang et al. BMC Medicine 2013 11:86   doi:10.1186/1741-7015-11-86

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