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Table 3 Assignment of 1H NMR spectral signals of the polar fraction.

From: An untargeted multi-technique metabolomics approach to studying intracellular metabolites of HepG2 cells exposed to 2,3,7,8-tetrachlorodibenzo-p-dioxin

Peak number Chemical shift (ppm) and multiplicityb,c Assignmenta
1 0.96 (t) Leucine
2 0.96, 1.05 (t) Isoleucine
3 1.01, 1.04 (d) Valine
4 1.32 (d) Threonine
5 1.33 (d) Lactate
6 1.48 (d) Alanine
7 2.00 (s), 2.48 (dd) N-acetyl-aspartate
8 2.08 (m), 2.34 (m) Glutamate
9 2.12 (m), 2,44 (m), 3.76 (m) Glutamine
10 2.18 (m), 2,57 (m), 2.98 (dd), 3.31 (dd), 3.78 (m) Oxidized glutathione
11 2.18 (m), 2,57 (m), 2.98 (dd), 3.78 (m), 4.58 (dd) Reduced glutathione
12 2.80 (dd) Aspartate
13 2.55 (d), 2.67 (d) Citrate
14 3.04 (s), 3.93 (d) Creatine/Phosphocreatine
15 3.23 (s) Choline derivatives
16 3.26 (t), 3.41 (t) Taurine
17 3.56 (s) Glycine
18 3.83 (dd), 3.98 (dd) Serine
19 6.10 (d), 6.14 (d), 8.18-8.22 (ov), 8.52 (s), 8.58 (s) Nucleotides derived from adenosine AXP (AMP, ADP and/or ATP)
20 5.95-5.99 (ov), 7.94-7.97 (ov), 8.09 (d) Nucleotides derived from uridine UXP (UMP, UDP and/or UTP)
21 6.01-6.20 (ov), 8.12-8.20 (ov), 8.79-8.88 (ov), 9.08-9.36 (ov) Nicotinamide adenine dinucleotides (NAD, NADH, NADP and/or NADPH)
22 6.99 (m), 7.20 (m) Tyrosine
23 8.46 (s) Formate
  1. Numbers correspond with those in Figure 5.
  2. aProtons assignment based on commercial standards, Human Metabolome Database [80] and on ref [82, 83]
  3. bs: singlet; d: doublet; dd: doublet/doublet; m: multiplet; ov: different overlapping signals
  4. cOnly observed signals are shown