|
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
|
- 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.
