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

Wang, Maoqing; Yang, Xue; Wang, Fan; Li, Ran; Ning, Hua; Na, Lixin; Huang, Yifan; Song, Yue; Liu, Liyan; Pan, Hongzhi; Zhang, Qiuju; Fan, Lijun; Li, Ying; Sun, Changhao

doi:10.1186/1741-7015-11-86

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	Trend^b	Onset	Disappear	Type
1	1.21	191.0173	191.0192	9.9	C₆H₈O₇	Citrate^b	↓	1	12	A
2	1.20	111.0073	111.0082	8.1	C₅H₄O₃	Ion fragment of citrate^b	↓	1	12	A
3	0.68	176.9366	176.9354	6.8	H₄P₂O₇	Pyrophosphoric acid^b	↑	1	12	A
4	0.98	145.0158	145.0137	14.5	C₅H₆O₅	Oxoglutaric acid^c	↓	1	12	A
5	0.96	175.0251	175.0243	4.5	C₆H₈O₆	Ascorbic acid^b	↓	1	12	A
6	5.89	192.0629	192.0661	16.7	C₁₀H₁₁NO₃	Phenylacetylglycine^c	↑	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 acid^c	↓	1	12	A
9	6.42	283.0714	283.0679	12.4	C₁₀H₁₂N₄O₆	Xanthosine^c	↑	1	12	A
10	6.81	231.0702	231.0657	19.5	C₁₃H₁₂O₄	Naphthoxylactic acid^d	↑	6	12	C
11	9.30	407.2809	407.2797	2.9	C₂₄H₄₀O₅	Cholanoic acid^c	↓	5	12	C
12	1.14	167.0211	167.0205	3.6	C₅H₄N₄O₃	Uric acid^b	↓	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	Pseudouridine^b	↓	8	12	C
15	8.19	201.1134	201.1127	3.5	C₁₀H₁₈O₄	Sebacic acid^c	↓	1	7	B
16	6.44	113.0231	113.0239	7.1	C₅H₆O₃	4-Oxo-2-pentenoic acid^d	↑	1	12	A
17	0.65	124.0059	124.0068	7.3	C₂H₇NO₃S	Taurine^b	↓	2	12	A
18	8.21	199.1352	199.1334	9.0	C₁₁H₂₀O₃	6-(2-hydroxycyclopentyl) hexanoic acid^d	↓	1	12	A
19	6.43	212.0020	212.0018	0.9	C₈H₇NO₄S	Indoxyl sulfate^c	↑	1	8	A
20	6.44	175.0236	175.0243	4.0	C₆H₈O₆	D-glucurono-6,3-lactone^c	↑	1	12	A
21	7.15	171.1008	171.1008	0	C₇H₁₂N₂O₃	Glycylproline^c	↓	2	9	B
22	5.87	222.0808	222.0766	18.7	C₁₁H₁₃NO₄	N-acetyl-L-tyrosine^c	↓	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 monophosphate^b	↑	1	12	A
25	4.31	178.0499	178.0504	2.8	C₉H₁₀NO₃	Hippuric acid^b	↑	1	12	A
26	1.08	129.0170	129.0188	14	C₅H₆O₄	Monomethyl fumarate^d	↑	6	12	C
27	0.67	194.9456	194.9460	2.1	H₆P₂O₈	Phosphoric acid^b	↑	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.

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