Table S1. Chemical shift assignments and limits of quantitation for common feed components,
contaminants, and metabolites under our experimental conditions
Name
1-Methylnicotinamide‡
Chemical Shifts†
4.47, 8.17, 8.89, 8.96, 9.26
2-Methylbutanoate
0.85, 1.04, 1.38, 1.48, 2.19
16.4
0.93, 2.09, 2.60
24.0
3-Methyl-2oxovalerate‡
4-Hydroxybutyrate‡
0.885, 1.09, 1.44, 1.69, 2.92
12.0
1.78, 2.22, 3.59
45.6
Acetate*
1.91
8.37
Acetone
2.22
6.13
Adenosine
3.83, 3.91, 4.29, 4.79, 6.09, 8.22, 8.33
25.5
Alanine
1.47, 3.77
16.2
Arginine
1.64, 1.71, 1.89, 1.92, 3.24, 3.24, 3.76
91.1
Asparagine
2.84, 2.94, 3.99
104
Aspartate
2.66, 2.81, 3.89
79.8
3.26, 3.89
3.53
Butyrate
0.88, 1.55, 2.14
46.3
Choline
3.19, 3.50, 4.05
3.53
Citrate
2.53, 2.65
35.0
3.80, 9.92, 4.12, 4.20, 4.30, 5.89, 6.05, 7.83
34.5
2-Oxoisocaproate
Betaine
‡
Cytidine
Ethanol
‡
‡
LOQ in the Meda (uM)
65.6
1.17, 3.64
8.20
Formate
8.44
36.2
Fumarate
6.51
20.0
Glucose
3.23, 3.39, 3.40, 3.46, 3.48, 3.52, 3.70, 3.71,
3.75, 3.82, 3.83, 3.89, 4.63, 5.22
2.04, 2.12, 2.34, 2.36, 3.75
163
60.4
2.11, 2.14, 2.43, 2.46, 3.77
46.3
Glycerol
3.55, 3.64, 3.77
16.2
Glycine
3.55
11.8
Guanosine
3.81, 3.88, 4.22, 4.40, 4.74, 5.90, 6.32, 7.99
24.5
Histidine
3.11, 3.23, 3.98, 7.07, 7.82
61.0
trans-4-hydroxyproline
Hypoxanthine
2.15, 2.42, 3.36, 3.47, 4.34, 4.66
115
8.17, 8.20
26.4
Inositol
3.27, 3.52, 3.61, 4.04
24.9
Isobutyrate
1.10, 2.38
7.57
0.93, 1.00, 1.25, 1.46, 1.97, 3.66
17.1
1.16, 4.01
7.57
Isovalerate
0.90, 1.94, 2.04
7.39
Lactate
1.32, 4.10
40.1
Leucine
0.95, 0.96, 1.68, 1.70, 1.74, 3.73
12.6
Lysine
1.43, 1.50, 1.72, 1.88, 1.91, 3.02, 3.75
164
Methionine
2.11, 2.13, 2.19, 2.63, 3.85
30.1
Niacinamide
7.57, 8.24, 8.70, 8.93
65.6
Phenylalanine
3.12, 3.28, 3.98, 7.32, 7.37, 7.42
43.0
Glutamate
Glutamine
‡
Isoleucine
Isopropanol
‡
Proline
Pyroglutamate
‡
1.98, 2.02, 2.06, 2.34, 3.32, 3.41, 4.12
98.2
2.00, 2.41, 2.47, 2.52, 4.17
98.2
Pyruvate*
2.36
12.8
Serine
3.83, 3.93, 3.98
68.5
Succinate*
2.39
6.28
Threonine
1.32, 3.58, 4.24
129
Tryptophan
3.30, 3.46, 4.05, 7.19, 7.28, 7.31, 7.53, 7.73
69.0
Tyrosine
3.04, 3.19, 3.93, 6.89, 7.18
33.6
Uridine
3.80, 3.90, 4.12, 4.21, 4.34, 5.89, 5.90, 7.86
35.1
Valine
0.98, 1.03, 2.27, 3.60
16.8
†
Bold numbers represent the signal used for quantitation and red numbers are approximate values due
to severe overlap
‡
Used the value of an analyte with a similar structure and similar chemical shift.
*May vary due to overlap with other signals.
Procedure for LOQ Determination: The LOQ of an analyte in the tube was determined by measuring
peak intensity for a resolved NMR resonance of known concentration and extrapolating to a
concentration where the signal/noisepeak-peak ratio was 10. The signal intensity was determined from
1D spectra of mixtures containing >85% of the listed components to reflect the actual spectral
complexity (DSS lineshape of 1.0/9.2/14.4 then linebroadened by 0.5 Hz). The noise rms was determined
by averaging the output of the Varian ‘dsn’ command from two regions, one ~1000 Hz downfield and
one ~540 Hz upfield. The noiserms was then multipled by 1.41 to convert to noise peak-peak . The LOQ in the
media was calculated by multiplying the LOQ in the tube by 4 to account for the dilution during sample
preparation.