Skip to main content

Advertisement

Table 1 NMR resonance assignments of the metabolites identified in samples of pancreatic intact tissues

From: Metabolomics approaches in pancreatic adenocarcinoma: tumor metabolism profiling predicts clinical outcome of patients

  Metabolite Group 1H chemical shift (ppm) 13C chemical shift (ppm)
1 Leucine δCH3 0.95 23.43
δ'CH3 0.95 24.75
2 Lactate CH3 1.33 22.69
CH 4.13 71.22
3 Glycine CH 2 3.56 44.05
4 Glycerol CH2-OH (d 2X) 3.55 65.03
CH 2 -OH (u 2X) 3.64 65.07
   CH-OH 3.77 74.69
5 Glutamine αCH 3.77 57.23
γCH 2 2.44 33.52
6 Serine γCH2 3.97 62.90
7 Taurine CH2-NH3+ 3.27 50.01
CH 2 -SO 3 - 3.43 37.93
8 Valine γ'CH3 1.04 20.44
αCH-NH2 3.60 63.05
9 Arginine γCH2 1.65 25.90
βCH2 1.92 30.13
δCH2 3.22 43.23
10 β-Glucose C6H(d) 3.89 63.48
C1H 4.65 98.70
11 α-Glucose CH2 3.83 62.08
C1H 5.22 94.94
12 Lysine δCH2 1.73 29.17
βCH2 1.90 32.48
γCH2 1.91 30.25
13 Glutamic acid βCH2 2.08 29.67
γCH 2 2.35 35.96
14 Alanine βCH3 1.48 18.87
15 Myo-Inositol (CH)2 3.54 73.81
(CH)2 3.63 75.11
CH 4.05 74.79
16 Ornithine αCH-NH2 3.77 57.05
δCH2-NH2 3.05 41.83
β-CH2 1.93 30.28
γ-CH2 1.74 25.52
17 3-Hydroxybutyric acid CH3 1.20 24.30
18 Creatine CH 2 3.93 56.23
19 Choline N + -(CH 3 ) 3 3.23 56.48
20 Fatty acids (a) (1)CH2 1.30 32.16
21 Fatty acids (b) CH2 2.80 28.50
22 Fatty acids (c) (1)CH2 2.26 36.60
23 Succinic acid (CH 2 )2 2.39 34.00
24 Ascorbate CH-O 4.52 80.87
25 Ethanolamine CH 2 -NH 2 3.13 43.90
26 Phosphorylcholine CH 2 -O 4.11 63.60
N+-(CH3)3 3.22 56.57
27 Threonine βCH 4.25 68.50
28 Glycerophosphocholine N+-(CH3)3 3.21 56.56
βCH2 3.72 68.49
αCH 2 4.33 62.16
CH2OH 3.93 73.32
CH2-HPO4(d) 3.89 69.22
29 Tyrosine meta CH ortho CH βCH2(d) 6.88 7.18 3.02 118.44 133.30 39.40
30 Phenylalanine ortho CH para CH meta CH 7.31 7.36 7.42 131.91 132.28 131.59
31 Aspartic acid βCH 2 (d) βCH2(u) 2.63 2.81 40.20 40.82
  1. Each peak in the 2D spectra represents a correlation 1H – 13C. Metabolites were assigned using standard metabolite chemical shift tables available in the literature [23]. The groups in bold text were used to perform the metabolites’ quantification