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Table 2 Identifications and changing trends for the biomarkers of calcium deficiency.

From: Calcium-deficiency assessment and biomarker identification by an integrated urinary metabonomics analysis

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
  1. 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.