Metabolite	1H Shift (multiplicity)	Moiety	Sample
1-Methylhistidine	7.06(s); 7.78(s)	CH(2); CH(4)	Serum
1-Methylnicotinamide	"4.49(s), 8.18(t); 8.90(d); 8.97(d); 9.28(s)"	CH3; CH(5); CH(4); CH(6); CH(2)	Urine
2-Hydroxybutyrate	0.9(t); 1.70(m); 3.99(m)	CH3; CH2; CH 	Urine
2-Hydroxyisobutyrate	1.37(s);	CH3	"Liver, Kidney"
2-Oxoisovalerate	1.11(d)	CH3	"Brain, Kidney, Liver, Lung, Serum, Spleen"
3-Hydroxybutyrate	1.20(d); 2.31(m); 2.41(m); 4.16(m)	CH3; -CH; -CH'; CH	"Brain, Kidney, Liver, Lung, Serum, Spleen"
3-Methylhistidine	"3.09(m), 3.20(m), 3.71(s), 3.93(m), 7.04(s), 7.68(s)"	-CH; -CH'; CH3; -CH; H2; H4	"Brain, Kidney, Liver, Lung, Spleen, Urine"
Acetamide	1.99(s)	CH3	Urine
Acetate	1.92(s)	CH3	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
Acetoacetate	2.30(s); 3.45(s)	CH3; CH2	"Serum, Urine"
Acetone	2.23(s)	CH3	"Serum, Urine"
Adenosine	4.30(dd); 4.44(dd); 6.07(d); 8.26(s); 8.34(s) 	CH(5); CH(4); CH(2); N-CH=N; N-CH'=N	"Brain, Kidney, Liver, Lung, Spleen"
Adenosine monophosphate	4.03(m); 4.37(m); 4.51(m); 6.14(d); 8.26(s); 8.62(s)	O-CH2; CH; CH-OH; CH-N; N-CH=N; N-CH'=N	"Brain, Kidney, Liver, Lung, Spleen"
Alanine	1.48(d); 3.78(q);	CH3; CH	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Allantoin	5.39(s)	CH	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
Alpha-Glucose	3.42(t); 3.54(dd); 3.71(t); 3.74(m); 3.84(m); 5.24(d)	CH(4); CH(2); CH(3); CH(6); CH(5&6?); CH(1)	"Kidney, Liver, Lung, Spleen, Serum"
Alpha-Ketoglutarate	2.45(t); 3.01(t)	-CH2; -CH2	Urine
Aminohippurate	6.86(d); 7.70(d)	"CH(2, 6); CH(3, 5)"	Urine
Aspartate	2.67(dd); 2.82(dd); 3.90(dd)	-CH; -CH'; -CH	"Brain, Kidney, Liver, Lung, Spleen"
Benzoate	7.49(t); 7.54(t); 7.88(m)	"CH(3, 5); CH(4); CH(2, 6)"	"Kidney, Urine"
Beta-Glucose	3.25(dd); 3.41(t); 3.46(m); 3.49(t); 3.72(dd); 3.90(dd); 4.65(d)	CH(2); CH(4); CH(5); CH(3); CH(6); CH(6'); CH(1)	"Brain, Kidney, Liver, Lung, Spleen"
Betaine	3.27(s); 3.89(s)	CH3; CH2	"Kidney, Liver, Lung, Spleen, Serum, Urine"
Butyrate	0.94(t); 1.50(m); 2.10(t)	CH3; -CH2; -CH2	Urine
Cholate	0.72(m)	CH3	Liver
Choline	3.20(s); 3.52(m); 4.07(m)	CH3; N-CH2; O-CH2	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
Citrate	"2.54(d), 2.69(d)"	CH2; CH'2	"Serum, Urine"
Creatine	3.04(s); 3.93(s)	CH3; CH2	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
Creatinine	3.05(s); 4.06(s)	CH3; CH2	"Brain, Kidney, Lung, Spleen, Urine"
Cytidine	5.89(d); 6.06(d); 7.84(d)	CH(10); CH(2); CH(11) 	"Brain, Kidney, Liver, Lung, Spleen"
Deoxyguanosine	6.27(t); 7.99(s)	CH(2); CH(7)	"Kidney, Liver, Spleen"
Dimethylamine	2.72(s)	CH3	"Kidney, Liver, Spleen"
Ethanol	1.19(t); 3.66(q)	CH3; CH2	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Ethanolamine	3.14(t); 3.83(t)	CH2NH2; CH2OH 	"Brain, Kidney, Liver, Lung, Spleen"
Formate	8.46(s)	CH	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
Fumarate	6.52(s)	CH	"Brain, Kidney, Liver, Lung, Spleen"
gama-Aminobutyrate	1.90(m); 2.30(t); 3.02(t)	-CH2; -CH2; -CH2	"Brain, Kidney, Liver, Urine"
Glutamate	2.05(m); 2.13(m); 2.35(m); 3.78(dd)	-CH; -CH'; -CH2; -CH	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Glutamine	2.14(m); 2.46(m); 3.78(t)	-CH2; -CH2; -CH	"Brain, Liver, Serum"
Glutathione	2.17(m); 2.55(m); 2.98(dd); 3.78(m); 4.20(q)	-CH2; -CH2; CH2-SH; -CH&CH2-NH; CH-NH	"Kidney, Liver, Spleen"
Glycerol	3.57(m); 3.62(m); 3.79(m)	CH2; CH'2; CH	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
Glycerophosphocholine	3.23(s); 3.68(m); 3.96(m); 4.33(m)	CH3; N-CH2&HO-CH2; CH&O-CH2; P-O-CH2	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Glycine	3.56(s)	CH2	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
Glycogen	3.63(m); 3.83(m); 3.96(m); 5.40(m)	"CH(3, 5, 29); CH(6, 23, 41); CH(4, 9); CH(2, 17, 25)"	"Brain, Kidney, Liver, Lung, Spleen"
Guanidoacetate	3.80(s)	CH2	Urine
Guanosine	5.90(s); 7.99(s)	CH(2); CH(7)	"Brain, Kidney, Liver, Lung"
Hippurate	3.97(d); 7.55(t); 7.64(t); 7.84(d)	"CH2; CH(3, 5); CH(4); CH(2, 6)"	Urine
Histidine	3.14(m); 3.25(m); 3.99(m); 7.08(s); 7.83(s)	-CH; -CH?; -CH; CH(5); CH(2)	Seru
Homogentisate	3.48(s); 6.70(m); 6.80(m)	"CH2; CH(3, 5); CH(6)"	Urine
Hypoxanthine 	8.19(s); 8.21(s)	CH(2); CH(7)	Liver
Inosine	4.28(dd); 4.44(t); 6.09(d); 8.22(s); 8.34(s)	CH(5); CH(4); CH(2); N-CH=N; N-CH'=N	"Brain, Kidney, Liver, Lung, Spleen"
Isobutyrate	1.07(d)	CH3	Serum
Isoleucine	0.94(t); 1.01(d)	-CH3; -CH3	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Lactate	1.33(d); 4.11(q)	CH3; CH	"Brain, Kidney, Liver, Lung, Spleen, Serum"
LDL  	0.86(br)	CH3-(CH2)n-	Serum
LDL  	1.27(br)	CH3-(CH2)n-	Serum
Leucine	0.96(t); 1.70(m)	CH3; CH2&-CH	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Lipid 	1.96(br)	-CH2-CH2-CH=CH-	Serum
Lipid  	2.01(br)	-CH2-CH=CH-	Serum
Lipid  	2.23(br)	-CH2-C=O	Serum
Lipid  	2.78(br)	CH-CH2-CH=	Serum
Lipid  	5.31(br)	-CHCH-	Serum
Lysine	1.46(m); 1.73(m); 1.88(m); 3.03(t); 3.76(t)	-CH2; -CH2; -CH2; -CH2; -CH	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Methanol	3.37(s)	CH3	"Brain, Kidney, Liver, Lung, Spleen, Urine"
Methionine	2.14(s); 2.16(m); 2.64(t); 3.86(t)	S-CH3; -CH2; S-CH2; -CH	Serum
Methylamine	2.61(s)	CH3	Urine
Methylguanidine	2.83(s)	CH3	"Kidney, Urine"
Methylmalonate	1.24(d)	CH3 	Urine
myo-Inositol	3.28(t); 3.54(dd); 3.63(t); 4.07(t)	"CH(2); CH(4, 6); CH(1, 3); CH(5)"	"Brain, Kidney, Liver, Lung, Spleen, Serum"
"N,N-Dimethylglycine"	2.93(s); 3.73(s)	CH3; CH2	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
N-Acetylaspartate	2.02(s); 2.50(m); 2.70(m); 4.39(m); 7.92(d)	CH3; -CH; -CH'; -CH	"Brain, Liver, Urine"
N-Acetylglutamate	1.86(m); 2.04(s); 2.06(m); 2.25(t)	-CH; CH3; -CH'; -CH2	"Liver, Urine"
N-Actyl-glycoprotein signals	2.04(s)	CH3	"Serum, Urine"
NAD+	4.49(dd); 4.55(m); 6.04(d); 6.09(d); 8.18(s);8.21(m); 8.43(s); 8.84(d); 9.15(d); 9.34(s)	"CH(29); CH(4, 26); CH(2); CH(28); CH(12); CH(38); CH(7); CH(39); CH(37); CH(35) "	"Brain, Kidney, Liver, Lung, Spleen"
NADP+	6.05(d); 6.15(d); 8.16(s); 8.42(s); 8.83(d); 9.11(d); 9.29(s)	CH(32); CH(2); CH(12); CH(7); CH(41); CH(43); CH(39) 	Liver
Nicotinamide	7.59(dd); 8.24(dd); 8.72(dd); 8.94(s)	CH(5); CH(4); CH(6); CH(2)	"Brain, Kidney, Liver, Lung, Spleen"
Nicotinate	7.51(m); 8.26(m); 8.61(dd); 8.94(d)	CH(5); CH(4); CH(6); CH(2) 	Urine
O-Acetylglycoprotein	2.08(s)	CH3	Serum
Orotate	6.19(s)	CH	Urine
Oxaloacetate	2.38(s)	CH2	Liver
Pantothenate	0.88(s); 0.92(s)	CH3(); CH3()	"Kidney, Liver"
para-Hydroxyphenlacetate	3.45(s); 6.87(d); 7.17(d)	"CH2; CH(2,6); CH(3,5)"	Urine
Phenylacetylglycine	3.68(s); 3.76(d); 7.31(m); 7.37(m); 7.43(m)	"CH2; CH2-NH; CH(2, 6); CH(4); CH(3, 5)"	"Kidney, Urine"
Phenylalanine	3.13(m); 3.28(m); 4.00(m); 7.33(d); 7.38(t); 7.43(m)	-CH; -CH?; -CH; o-CH; p-CH; m-CH	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Phosphocholine	3.22(s); 3.59(m); 4.17(m)	CH3; N-CH2; O-CH2	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Phosphoethanolamine	3.23(t); 3.99(m)	NCH2; OCH2	"Brain, Spleen"
Propionate	1.06(t); 2.18(q)	CH3; CH2	"Brain, Kidney, Liver, Lung, Spleen"
Pyroglutamate	2.05(m); 2.39(d); 2.51(m); 4.18(dd)	-CH; -CH2; -CH'; -CH	Brain
Pyruvate	2.37(s)	CH3	"Liver, Serum, Urine"
Sarcosine	2.74(s); 3.60(s)	CH3; CH2	"Kidney, Liver, Lung, Spleen, Urine"
Serine	3.83(m); 3.96(m)	CH; CH2	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Succinate	2.41(s)	CH	"Brain, Kidney, Liver, Lung, Spleen, Serum, Urine"
Taurine	3.27(t); 3.43(t)	CH2SO3; NCH2	"Brain, Kidney, Lung, Spleen, Urine"
Threonine	1.33(d); 3.59(d); 4.25(m)	CH3; -CH; -CH	"Brain, Liver, Lung, Spleen, Serum"
TMAO	3.27(s)	CH3	Urine
Trigonelline	4.44(s); 8.08(t); 8.84(dd); 9.13(s) 	"CH3; CH(4); CH(3, 5); CH(1)"	"Liver, Urine"
Tryptophan	7.19(m); 7.28(m); 7.31(s); 7.60(m); 7.74(d)	CH(8); CH(2); CH(6);  CH(7); CH(9)	Liver
Tyrosine	6.89(d); 7.19(d)	m-CH; o-CH	"Brain, Kidney, Liver, Lung, Spleen, Serum"
Uracil	5.80(d); 7.53(d)	CH(5); CH(6)	"Brain, Kidney, Liver, Lung, Spleen"
Urea	5.80(br)	NH2	Urine
Uridine	5.90(d); 5.91(d); 7.87(d)	CH(10); CH(2); CH(11) 	"Brain, Kidney, Liver, Lung, Spleen"
Uridine diphosphate glucose	5.61(dd); 5.98(m); 7.96(d)	"CH(2); CH(21, 31); CH(32)"	"Brain, Kidney, Liver, Lung, Spleen"
Urocanate	6.39(d); 7.28(d); 7.37(s); 7.82(s)	-CH; -CH; C-CH-NH; N-CH=NH	Urine
Valine	0.99(d); 1.04(d)	-CH3; -CH?3	"Brain, Kidney, Liver, Lung, Spleen, Serum"
VLDL  	0.89(br)	CH3-(CH2)n-	Serum
VLDL  	1.30(br)	CH3-(CH2)n-	Serum
VLDL  	1.57(br)	-CH2-CH2-C=O	Serum
Xanthine	7.93(s)	CH	Urine
