Table 1 Chemical shift assignment.
Assigned number | Metabolite | Multiplicity | ppm | |
|---|---|---|---|---|
1 | Fatty acids | CH3 | t | 0.89 |
(CH2)n | m | 1.31 | ||
CH2CH3 | m | 1.35 | ||
CH2CH2CO | m | 1.59 | ||
CH=CHCH2CH2 | m | 2.03 | ||
-CH2-CH2-CO- | m | 2.26 | ||
2 | Isoleucine | δCH3 | t | 0.95 |
γCH3 | d | 1.02 | ||
γCH | m | 1.46 | ||
βCH | m | 1.99 | ||
3 | Leucine | δ'CH3 | d | 0.95 |
δCH3 | d | 0.97 | ||
βCH | m | 1.71 | ||
αCH | t | 3.75 | ||
4 | Valine | γCH3 | d | 0.99 |
γ'CH3 | d | 1.04 | ||
βCH | m | 2.29 | ||
αCH | d | 3.62 | ||
5 | Betahydroxybutyrate | CH3 | d | 1.18 |
6 | Lactate | CH3 | d | 1.33 |
CH | q | 4.13 | ||
7 | Alanine | βCH3 | d | 1.48 |
αCH | q | 3.79 | ||
8 | Lysine | γCH2 | m | 1.48 |
δCH2 | m | 1.73 | ||
βCH2 | m | 1.92 | ||
εCH2 | t | 3.02 | ||
αCH2 | t | 3.79 | ||
9 | Acetate | CH3 | s | 1.94 |
10 | Glutamate | βCH2 | c | 2.11 |
γCH2 | t | 2.34 | ||
αCH | t | 3.77 | ||
11 | Glutamine | βCH2 | c | 2.14 |
γCH2 | c | 2.45 | ||
αCH | t | 3.79 | ||
12 | Succinate | (α,βCH2) | s | 2.41 |
13 | Aspartate | βCH | dd | 2.71 |
β'CH | dd | 2.83 | ||
αCH | dd | 3.91 | ||
14 | Tyrosine | βCH | dd | 2.87 |
β'CH | dd | 2.96 | ||
αCH | dd | 4.02 | ||
15 | Creatine | CH3 | s | 3.04 |
CH2 | s | 3.94 | ||
16 | Choline | N(CH3)3 | s | 3.22 |
17 | Phosphoethanolamine | NCH2 | dd | 3.23 |
OCH2 | dd | 3.99 | ||
18 | Phosphocholine | N(CH3)3 | s | 3.23 |
NCH2 | dd | 3.62 | ||
OCH2 | dd | 4.18 | ||
19 | Glycerophosphocholine | N(CH3)3 | s | 3.24 |
20 | Taurine | N-CH2 | t | 3.24 |
S-CH2 | t | 3.42 | ||
21 | β-Glucose | C2H | t | 3.26 |
C5H | dd | 3.42 | ||
C6H | d | 3.85 | ||
C1H | d | 4.64 | ||
22 | scyllo-Inositol | (All Hs) | s | 3.35 |
23 | myo-Inositol | C5H | t | 3.27 |
C1H, C3H | dd | 3.52 | ||
C4H, C6H | t | 3.62 | ||
C2H | t | 4.07 | ||
24 | Glycine | αCH2 | s | 3.56 |
25 | Amino acid residues | αCH | q | 3.77 |
26 | Triglycerides, glyceryl | 1/2 CH2OCOR | m | 4.09 |
1/2 CH2OCOR | m | 4.31 | ||
27 | Ascorbic acid | C4H | d | 4.53 |