Metabolite Chemical shift ( ppm) Amino acids Betaine 3.16 (s ), 3.76 (s ) Glycine 3.55 (s ) Histidine 3.08 (m ), 3.29 (m ), 3.98 (m ), 7.11 (s ), 7.19 (br s ) Methionine 2.02 (m ), 2.08 (s ), 2.17 (m ), 2.66 (t , J = 8.0 Hz), 3.89 (m ) Taurine 2.83 (t , J = 6.4 Hz), 3.10 (t , J = 6.4 Hz) Tyrosine 3.03 (m ), 3.19 (m ), 3.94 (m ), 6.86 (m ), 7.19 (m ) Halogenated aromatics 2-Bromophenol 6.98 (d , J = 6.8 Hz), 7.86 (d , J = 7.2 Hz) 4-Bromophenol 6.79 (d , J = 8.4 Hz), 7.10 (d , J = 8.4 Hz) 2,4,6-tribromophenol 7.77 (s ) Organic acids 3-Hydroxyisovalerate 1.27 (s ), 2.32 (s ) 3-Hydroxybutyrate 1.17 (d , J = 6.4 Hz), 2.15 (m ), 2.27 (m ), 4.14 (m ) Acetate 1.87 (s ) Lactate 1.33 (d , J = 8 Hz), 4.13 (m ) Vitamin Trigonelline 4.41 (s ), 8.09 (m ), 8.96 (m ), 9.22 (m ) Others Choline 3.16 (s ), 3.48 (m ), 3.92 (m ) Creatinine 3.06 (s ), 4.05 (s ) Guanidinoacetate 3.76 (s ) Hypoxanthine 8.04 (s ), 8.14 (s ) Trimethylamine 2.97 (s ) Trimethylamine N-Oxide 3.28 (s )
Note. The type of peaks is listed for each metabolite, where s = singlet, br s = broad singlet, d = doublet, t = triplet and m = multiplet. The coupling constant, J , is a measure of the interaction between a pair of protons.