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Table 1 Chemical shift assignment.

From: Principal component analysis for the comparison of metabolic profiles from human rectal cancer biopsies and colorectal xenografts using high-resolution magic angle spinning 1H magnetic resonance spectroscopy

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
  1. Tentative 1H chemical shift assignment of HR MAS MR spectra obtained from human rectal cancer tissue and xenografts. Chemical shift referencing is relative to TSP. Peak multiplicity is given as s: singlet, d:doublet, dd: double doublet, t: triplet, q: quartet, m: multiplet or c: complex. Assigned numbers correspond to the numbering in Fig. 1 and Fig 2.