1 |
4-Aminobutyrate |
1.92 (2CH2); 2.30 (1CH2); 3.02 (3CH2) |
26.6 (2CH2); 37.2 ( 1CH2);42.0 (3CH2) |
2 |
2-Oxoglutarate |
2.50 (1CH2, t); 3.02 (2CH2, t) |
33 (1CH2); 39 (2CH2) |
3 |
Acetate |
1.92 (CH3, s) |
26 (CH3) |
4 |
Alanine |
1.48 (Hβ,d); 3.8 (Hα,q) |
19.0 (Cβ); 53 (Cα) |
5 |
Arginine |
3.25 (Hδ,t); 1.66, 1.74 (Hγ,m); 1.92 (Hβ,m); 3.8 (Hα,t) |
43 (Cδ); 27 (Cγ); 30 (Cβ); 57 (Cα) |
6 |
Asparagine |
2.87, 2.96 (Hβ,dd); 4.0 (Hα,q) |
37.5 (Cβ); 54 (Cα) |
7 |
Aspartate |
2.70, 2.82 (Hβ,dd); 3.90 (Hα,q) |
39.4 (Cβ); 55.1 (Cα) |
8 |
Betaine |
3.27 (CH3, s); 3.91 (CH2, s) |
56 (CH3); 69 (CH2) |
9 |
Choline |
3.21 (CH3, s); 3.52 (1CH2, m); 4.07 (2CH2, m) |
56.8 (CH3); 70.3 (1CH2); 58.5 (2CH2) |
10 |
Ethanolamine |
3.15 (1CH2, t); 3.8 (2CH2, t) |
44.1 (1CH2, t); 60 (2CH2, t); |
11 |
Formate |
8.46 (CH, s) |
174 (CH) |
12 |
Fructose |
3.57, 3.72 (1CH2, dd); 3.70, 4.03 (6CH2, dd); 3.80 (3CH, d); 3.8,4.00 (5CH, d); 3.90, 4.12 (4CH, t) |
65.3 (1CH2); 66.2 (6CH2); 70.5 (3CH); 70 (5CH); 72.5 (4CH) |
13 |
Glucose |
3.25 (2βCH, dd), 3.41 (4CH, dd); 3.47 (5βCH, m); 3.50 (3βCH, t); 3.54 (2αCH, dd); 3.72 (3αCH, t); 3.73 (6βCH2, dd), 3.84 (5αCH, m); 3.90 (6αCH2, dd); 4.65 (1αCH, d); 5.24 (1βCH,d) |
77.0 (2βCH); 72.5 (4CH); 78.8 (5βCH); 78.7 (3βCH); 74.3 (2αCH); 75.7 (3αCH); 63.7 (6CH); 74.4 (5αCH); 98.8 (1αCH); 94.9 (1βCH) |
14 |
Glutamate |
2.07, 2.14 (Hβ,m); 2.36 (Hγ,m); 3.76 (Hα,t) |
29.8 (Cβ); 36.4 (Cγ); 57.4 (Cα) |
15 |
Glutamine |
2.16 (Hβ,m); 2.5 (Hγ,m); 3.78 (Hα,t) |
29.1 (Cβ); 34 (Cγ); 57.2 (Cα) |
16 |
Guanidoacetate |
3.79 (CH2, s) |
46.3 (CH2, s) |
17 |
Histamine |
3.0 (2CH2, t);3.3 (1CH2, t); 7.10 (2CH, s); 7.86(1CH,s) |
26 (2CH2, t); 41(1CH2, t); 120 (2CH, s); 140 (1CH,s) |
18 |
Histidine |
3.2, 3.2 (Hβ,dd); 4.0 (Hα,t); 7.10 (Hδ,s); 7.84 (Hε,s) |
31 (Cβ); 58 (Cα); 120 (Cδ); 139 (Cε) |
19 |
Isoleucine |
0.94 (Hδ,t), 1.02 (Hγ,d); 1.2, 1.5 (Hγ,m); 2.0 (Hβ,m); 3.7 (Hα,d) |
14.0 (Cδ); 17, 6 (Cγ); 39 (Cβ); 62 (Cα) |
20 |
Lactate |
1.33 (CH3, d); 4.1 (CH, q) |
22.3 (CH3); 71 (CH) |
21 |
Leucine |
0.96, 0.97 (Hδ,d); 1.7 (Hγ,m); 1.7 (Hβ,m); 3.7 (Hα,m) |
23.8, 24.8 (Cδ); 27 (Cγ); 43 (Cβ); 56 (Cα) |
22 |
Lysine |
1.4 (Hγ,m); 1.73 (Hδ,m); 1.92 (Hβ,m);3.03 (Hε,t); 3.7 (Hα,t) |
24 (Cγ); 29.3 (Cδ); 32.7 (Cβ); 42.0 (Cε); 57 (Cα) |
23 |
Malate |
2.37, 2.67 (CH2, dd); 4.30 (CH, dd) |
45.5 (CH2); 73.3 (CH) |
24 |
Malonate |
3.15 (CH2, s) |
50 (CH2) |
|
Methanol (contaminant) |
3.36 (CH3, s) |
51 (CH3, s) |
25 |
Oxalacetate |
2.41 (CH2, s) |
28.4 (CH2) |
26 |
Phenylalanine |
3.12, 3.29 (Hβ,dq); 3.9 (Hα,q); 7.34 (Hδ,d); 7.39 (Hζ ,t); 7.43 (Hε,t) |
42 (Cβ); 60 (Cα); 132 (Cδ); 131 (Hζ,t); 132 (Hε,t); |
27 |
Pyroglutamate |
2.04, 2.51 (Hβ,m); 2.41 (Hγ,t); 4.18 (Hα,q) |
28.2 (Cβ);32.5(Cγ); 61.2 (Cα) |
28 |
Raffinosea
|
5.44 (1′CH, d); 5.00 (1″CH, d)00
|
95.0 (1′CH); 101.00 (1″CH) |
29 |
Sarcosine |
2.76 (CH3 , s); 3.6 (CH2, s) |
35 (CH3); 53 (CH2, s) |
30 |
Succinate |
2.40 (CH2, s) |
37.1 (CH2) |
31 |
Sucrose |
3.49 (3CH, t); 3.6 (2CH, dd); 3.69 (1′CH2, s); 3.77 (4CH, t); 3.85 (5CH, m); 3.83 (6,6′CH2, m); 3.90 (5′CH, m); 4.06 (4′CH, t); 4.23 (3′CH, d); 5.42 (1CH, d) |
72.2 (3CH); 74 (2CH); 64.3 (1′CH2); 75.6 (4CH); 75.3 (5CH); 65.4 (6,6′CH2); 84.2 (5′CH); 76.9 (4′CH); 79.4 (3′CH); 94.9 (1CH) |
32 |
Tartrate |
4.35 (CH, s) |
77 (CH) |
33 |
Threonine |
1.33 (Hγ,d); 4.3 (Hβ,m); 3.6 (Hα,d) |
22.3 (Cγ); 69 (Cβ); 63 (Cα) |
34 |
Trimethylamine functional groupb
|
3.22 (CH3, s); 3.225 (CH3, s); 3.23 (CH3, s) |
56.9 (CH3) |
35 |
Tyrosine |
3.07, 3.18 (Hβ,dq); 3.9 (Hα,q); 6.91 (Hε,d); 7.20 (Hδ,d) |
42 (Cβ); 60 (Cα);120 (Cε); 134 (Cδ) |
36 |
Valine |
1.00, 1.05 (Hγ,d); 2.3 (Hβ,m); 3.6 (Hα,d) |
19.6, 20.8 (Cγ); 32 (Cβ); 63 (Cα) |