metabolite_name	NecJ 4h 1	NecJ 4h 2	NecJ 4h 3	NecJ 4h 1-	NecJ 4h 2-	NecJ 4h 3-	NecJ 4h 1+	NecJ 4h 2+	NecJ 4h 3+	NecJ 8h 1	NecJ 8h 2	NecJ 8h 3	NecJ 8h 1-	NecJ 8h 2-	NecJ 8h 3-	NecJ 8h 1+	NecJ 8h 2+	NecJ 8h 3+
L-alanine	5.37E+05	4.25E+05	8.15E+05	4.11E+05	6.16E+05	3.13E+05	3.17E+05	4.00E+05	6.74E+05	4.85E+05	5.50E+05	3.90E+05	4.38E+05	5.73E+05	3.77E+05	6.75E+05	6.89E+05	5.70E+05
L-arginine	1.69E+05	1.83E+05	2.27E+05	3.12E+05	2.41E+05	2.09E+05	2.49E+06	2.97E+06	3.09E+06	1.79E+05	1.20E+05	2.09E+05	2.05E+05	2.33E+05	3.52E+05	1.42E+06	1.73E+06	1.54E+06
L-asparagine	2.14E+04	4.10E+04	2.77E+04	2.70E+04	5.60E+04	0.00E+00	1.99E+05	1.45E+05	1.05E+05	4.48E+04	0.00E+00	0.00E+00	2.13E+04	0.00E+00	2.78E+01	7.51E+04	1.11E+05	1.10E+05
L-aspartate	1.71E+05	1.24E+05	1.43E+05	1.57E+05	1.73E+05	1.30E+05	4.11E+05	2.94E+05	2.09E+05	3.07E+05	2.73E+05	2.15E+05	1.81E+05	2.10E+05	2.27E+05	3.36E+05	3.76E+05	3.29E+05
L-cysteine	2.51E+05	2.27E+05	2.65E+05	2.45E+05	2.88E+05	2.05E+05	1.64E+06	1.80E+06	1.46E+06	2.07E+05	2.16E+05	1.72E+05	1.95E+05	2.54E+05	2.17E+05	8.91E+05	1.19E+06	1.17E+06
L-glutamate	1.24E+06	1.17E+06	1.09E+06	1.04E+06	1.31E+06	8.97E+05	1.98E+06	1.86E+06	1.35E+06	1.35E+06	1.67E+06	1.43E+06	9.81E+05	1.31E+06	1.25E+06	1.43E+06	1.87E+06	1.80E+06
L-glutamine	5.01E+05	4.46E+05	5.49E+05	4.34E+05	5.68E+05	4.51E+05	2.30E+06	2.11E+06	1.78E+06	4.36E+05	3.91E+05	3.24E+05	3.01E+05	4.49E+05	4.08E+05	1.08E+06	1.53E+06	1.47E+06
glycine	2.42E+06	1.52E+06	1.43E+06	1.62E+06	1.42E+06	3.77E+06	3.48E+06	2.45E+06	1.92E+06	3.62E+06	1.71E+06	3.70E+06	2.12E+06	1.96E+06	2.47E+06	1.35E+06	1.93E+06	2.85E+06
L-leucine	8.79E+05	1.00E+06	1.16E+06	9.79E+05	9.72E+05	1.14E+06	6.02E+06	5.97E+06	4.28E+06	1.41E+06	5.88E+05	8.13E+05	7.10E+05	8.11E+05	1.79E+06	2.04E+06	2.77E+06	2.73E+06
L-lysine	7.62E+04	1.04E+05	1.69E+05	1.97E+05	1.98E+05	1.08E+05	1.81E+06	2.18E+06	2.06E+06	8.54E+04	8.33E+04	7.07E+04	1.94E+05	1.58E+05	2.49E+05	1.22E+06	1.27E+06	1.34E+06
L-methionine	5.07E+04	4.59E+04	4.45E+04	4.54E+04	6.17E+04	5.59E+04	6.99E+05	6.72E+05	5.20E+05	4.73E+04	4.51E+04	4.06E+04	5.55E+04	6.18E+04	5.37E+04	2.55E+05	3.82E+05	3.83E+05
L-phenylalanine	9.00E+04	1.03E+05	9.61E+04	9.05E+04	8.47E+04	1.11E+05	3.78E+05	3.02E+05	2.43E+05	1.69E+05	7.83E+04	8.36E+04	5.70E+04	8.81E+04	2.00E+05	1.46E+05	1.78E+05	2.03E+05
L-proline	3.01E+06	3.57E+06	2.77E+06	2.48E+06	3.35E+06	3.21E+06	7.20E+06	8.40E+06	6.91E+06	3.01E+06	2.34E+06	2.75E+06	2.07E+06	2.25E+06	3.56E+06	3.62E+06	5.32E+06	5.01E+06
L-serine	1.15E+04	3.92E+04	1.06E+05	6.59E+04	4.69E+04	6.62E+04	2.16E+05	1.69E+05	1.00E+05	1.07E+05	3.24E+03	8.49E+03	3.11E+04	2.49E+03	1.83E+05	1.13E+03	1.15E+05	1.19E+05
L-threonine	9.71E+04	1.23E+05	1.71E+05	1.11E+05	1.54E+05	1.19E+05	5.86E+05	5.28E+05	4.40E+05	1.56E+05	8.66E+04	1.70E+05	1.04E+05	1.43E+05	2.43E+05	2.73E+05	3.77E+05	3.60E+05
L-tryptophan	2.24E+05	4.11E+04	4.06E+04	5.35E+04	8.52E+04	1.15E+05	9.29E+04	6.09E+04	7.16E+04	8.47E+04	2.22E+05	4.35E+04	1.70E+05	4.36E+04	1.23E+05	1.11E+05	3.63E+05	1.19E+05
L-tyrosine	1.43E+05	1.48E+05	2.79E+05	1.72E+05	1.51E+05	2.02E+05	6.72E+05	5.59E+05	4.45E+05	2.61E+05	7.35E+04	2.11E+05	1.24E+05	1.66E+05	3.68E+05	2.15E+05	3.67E+05	3.45E+05
L-valine	5.56E+06	5.22E+06	5.30E+06	4.96E+06	5.09E+06	4.13E+06	5.76E+06	5.38E+06	5.04E+06	3.26E+06	3.03E+06	3.42E+06	2.70E+06	2.76E+06	3.62E+06	2.69E+06	3.52E+06	3.75E+06
AMP	2.90E+06	5.65E+05	1.34E+06	8.76E+05	6.35E+05	5.36E+05	1.22E+06	1.07E+06	4.25E+05	7.22E+05	5.52E+05	3.75E+05	6.61E+05	1.94E+06	2.29E+05	7.12E+05	8.08E+05	1.13E+06
Adenosine	8.86E+05	4.65E+05	4.05E+05	5.69E+05	3.73E+05	5.73E+05	2.46E+05	2.94E+05	2.08E+05	3.53E+05	3.70E+05	5.87E+05	6.26E+05	3.78E+05	3.90E+05	1.64E+05	2.99E+05	2.41E+05
Adenine	2.94E+05	1.45E+05	1.55E+05	1.83E+05	1.24E+05	1.69E+05	1.23E+05	1.45E+05	1.39E+05	1.49E+05	1.63E+05	2.36E+05	2.25E+05	2.07E+05	1.86E+05	1.09E+05	2.04E+05	1.82E+05
Guanine	5.47E+03	9.24E+03	9.06E+03	2.17E+04	3.30E+04	2.72E+04	3.57E+05	3.87E+05	2.78E+05	0.00E+00	0.00E+00	7.87E+03	4.98E+04	0.00E+00	4.02E+04	1.75E+05	1.95E+05	1.77E+05
CMP	2.50E+04	2.61E+04	1.84E+04	1.84E+04	1.69E+04	7.34E+03	6.04E+04	5.37E+04	3.84E+04	2.56E+04	2.76E+04	2.51E+04	2.29E+04	2.62E+04	6.31E+03	3.07E+04	1.93E+04	3.70E+04
Cytidine	1.34E+05	1.07E+05	1.25E+05	2.32E+05	7.84E+04	2.22E+04	4.03E+05	3.58E+05	3.13E+05	7.99E+04	4.98E+04	8.73E+04	5.37E+04	5.94E+04	1.16E+05	3.52E+05	3.46E+05	3.03E+05
Cytosine	5.92E+04	4.81E+04	7.02E+04	2.00E+05	2.60E+05	2.21E+05	4.31E+06	4.37E+06	3.81E+06	6.40E+04	5.29E+04	3.02E+04	5.82E+05	2.99E+05	4.25E+05	3.47E+06	4.02E+06	3.52E+06
Thymine	4.46E+04	2.37E+04	2.15E+04	4.37E+04	3.32E+04	5.20E+04	3.90E+05	4.11E+05	2.99E+05	7.83E+04	4.56E+04	4.72E+04	7.93E+04	4.62E+04	8.40E+04	2.32E+05	3.02E+05	2.54E+05
Hypoxanthine	3.68E+05	1.25E+05	2.16E+05	2.58E+05	2.15E+05	2.18E+05	1.96E+06	1.97E+06	1.24E+06	1.50E+05	9.96E+04	1.05E+05	2.82E+05	2.26E+05	2.13E+05	6.81E+05	9.65E+05	1.13E+06
Allantoate	2.89E+04	7.41E+04	1.23E+05	6.28E+04	7.40E+04	6.48E+04	1.79E+05	2.23E+05	1.94E+05	1.05E+05	3.82E+04	6.01E+04	4.24E+04	7.63E+04	1.56E+05	1.36E+05	1.93E+05	2.30E+05
Nicotinamide	4.25E+06	1.49E+06	2.67E+06	1.38E+06	1.50E+06	2.52E+06	3.52E+06	3.03E+06	1.35E+06	3.31E+06	1.77E+06	2.37E+06	1.98E+06	3.88E+06	1.42E+06	2.03E+06	2.54E+06	3.70E+06
NAD+	9.15E+04	1.28E+05	1.26E+05	1.39E+05	1.34E+05	1.41E+05	1.78E+05	1.41E+05	1.53E+05	3.08E+05	2.46E+05	2.98E+05	2.47E+05	1.38E+05	2.76E+05	1.99E+05	1.93E+05	1.97E+05
5-Oxoproline	1.15E+06	1.41E+06	1.66E+06	1.28E+06	1.15E+06	1.50E+06	2.38E+06	2.28E+06	1.79E+06	2.33E+06	8.71E+05	1.45E+06	9.36E+05	1.02E+06	3.35E+06	1.31E+06	1.84E+06	1.76E+06
Cys-Gly	6.38E+04	5.83E+04	7.10E+04	5.42E+04	6.73E+04	7.13E+04	1.18E+05	8.23E+04	7.16E+04	1.09E+05	1.02E+05	1.13E+05	6.76E+04	8.27E+04	8.99E+04	1.10E+05	1.12E+05	1.10E+05
gamma-Glutamyl-gamma-aminobutyrate	1.27E+04	2.59E+03	2.53E+04	1.09E+04	1.03E+04	2.25E+04	1.93E+05	1.68E+05	1.32E+05	3.40E+04	2.25E+04	3.45E+04	3.19E+04	1.11E+04	2.78E+04	9.36E+04	1.13E+05	1.27E+05
Dimethylglycine	6.89E+05	6.77E+05	6.60E+05	7.41E+05	6.71E+05	2.88E+05	3.97E+05	6.07E+05	6.67E+05	5.64E+05	6.96E+05	4.35E+05	6.40E+05	6.33E+05	5.86E+05	6.66E+05	5.78E+05	6.48E+05
S-Adenosyl-L-methionine	9.08E+04	8.58E+04	1.29E+05	1.12E+05	1.25E+05	9.33E+04	1.49E+05	1.53E+05	1.53E+05	1.72E+05	1.77E+05	1.67E+05	1.85E+05	1.93E+05	1.76E+05	2.39E+05	2.79E+05	2.37E+05
L-Citrulline	9.93E+05	4.91E+05	8.58E+05	9.33E+05	8.49E+05	6.48E+05	1.49E+06	1.13E+06	8.74E+05	6.69E+05	4.29E+05	4.08E+05	4.59E+05	4.53E+05	6.04E+05	6.66E+05	6.60E+05	6.64E+05
Putrescine	1.35E+06	1.34E+06	1.25E+06	1.07E+06	1.29E+06	1.12E+06	9.95E+05	1.09E+06	1.00E+06	1.38E+06	1.17E+06	9.98E+05	8.11E+05	8.63E+05	7.40E+05	9.50E+05	1.04E+06	1.00E+06
Spermidine	2.62E+07	3.51E+07	3.81E+07	3.11E+07	3.56E+07	3.76E+07	3.16E+07	3.39E+07	4.25E+07	3.59E+07	3.67E+07	4.20E+07	4.23E+07	4.65E+07	5.00E+07	4.44E+07	4.17E+07	4.47E+07
Spermine	1.88E+06	2.16E+06	2.06E+06	1.96E+06	2.63E+06	1.44E+06	2.24E+06	3.29E+06	4.31E+06	1.62E+06	1.69E+06	1.93E+06	2.07E+06	2.09E+06	3.08E+06	3.95E+06	3.70E+06	3.49E+06
Phosphocreatine	4.44E+05	5.30E+05	5.21E+05	3.79E+05	5.25E+05	3.55E+05	2.85E+05	3.76E+05	2.86E+05	1.26E+06	1.34E+06	1.10E+06	8.57E+05	1.08E+06	1.23E+06	7.74E+05	9.57E+05	1.09E+06
Creatine	1.55E+07	9.41E+06	1.03E+07	9.35E+06	1.06E+07	1.21E+07	8.70E+06	6.89E+06	6.67E+06	3.20E+07	2.54E+07	2.59E+07	1.91E+07	1.56E+07	2.12E+07	1.50E+07	1.68E+07	2.15E+07
Creatinine	1.84E+05	1.27E+05	2.03E+05	1.87E+05	1.70E+05	1.67E+05	2.78E+05	2.78E+05	2.55E+05	2.39E+05	1.88E+05	2.21E+05	1.46E+05	1.53E+05	2.69E+05	2.52E+05	3.08E+05	2.78E+05
trans-4-Hydroxy-L-proline	3.88E+05	4.42E+05	3.62E+05	3.16E+05	4.72E+05	2.19E+05	1.97E+05	2.04E+05	1.37E+05	1.84E+05	1.71E+05	1.68E+05	1.06E+05	3.14E+05	2.09E+05	1.18E+05	1.13E+05	1.94E+05
Pantothenol	1.28E+05	1.24E+05	1.11E+05	8.48E+04	1.17E+05	1.48E+05	1.67E+05	1.98E+05	1.46E+05	1.39E+05	1.23E+05	1.87E+05	1.17E+05	1.27E+05	1.91E+05	1.29E+05	1.66E+05	1.94E+05
Taurine	1.40E+06	1.00E+06	1.01E+06	1.09E+06	1.35E+06	8.53E+05	6.92E+05	7.62E+05	5.56E+05	2.08E+06	1.81E+06	1.52E+06	1.32E+06	1.68E+06	1.60E+06	8.27E+05	1.07E+06	9.76E+05
L-Methionine S-oxide	7.00E+03	1.57E+04	7.81E+03	1.39E+04	6.86E+03	1.55E+04	7.27E+04	6.32E+04	6.49E+04	1.79E+04	1.01E+04	6.44E+03	3.58E+03	8.17E+03	2.27E+04	4.65E+04	5.40E+04	4.78E+04
3-methyldioxyindole	2.76E+05	1.19E+05	1.05E+05	9.20E+04	1.33E+05	5.09E+05	4.11E+05	1.91E+05	1.34E+05	3.70E+05	1.12E+05	3.74E+05	1.69E+05	1.52E+05	2.68E+05	9.74E+04	1.63E+05	2.67E+05
Anthranilate	3.05E+05	3.94E+05	5.78E+05	3.01E+05	1.57E+05	3.86E+05	3.25E+05	2.39E+05	2.02E+05	6.99E+05	1.24E+05	1.40E+05	1.81E+05	1.16E+05	1.04E+06	1.79E+05	1.50E+05	2.78E+05
Picolinic acid	1.90E+05	6.47E+04	5.03E+04	6.05E+04	8.66E+04	3.91E+05	2.37E+05	1.64E+05	1.12E+05	2.36E+05	9.67E+04	2.67E+05	1.12E+05	9.17E+04	1.90E+05	5.83E+04	1.62E+05	1.37E+05
Acetylcholine	3.52E+06	3.82E+06	3.49E+06	2.83E+06	3.50E+06	3.48E+06	3.23E+06	4.07E+06	3.72E+06	3.55E+06	3.57E+06	3.70E+06	3.89E+06	3.89E+06	4.09E+06	3.46E+06	3.82E+06	4.94E+06
Choline	7.38E+07	8.83E+07	8.23E+07	7.09E+07	8.38E+07	7.78E+07	7.36E+07	8.85E+07	9.14E+07	1.05E+08	1.04E+08	9.83E+07	1.19E+08	1.27E+08	1.17E+08	1.11E+08	1.15E+08	1.12E+08
Triacanthine	4.42E+07	4.15E+07	4.03E+07	3.47E+07	3.85E+07	3.82E+07	2.95E+07	3.95E+07	3.12E+07	4.68E+07	4.03E+07	4.90E+07	4.70E+07	3.88E+07	4.30E+07	3.04E+07	3.32E+07	3.56E+07
6-Lactoyl-5-6-7-8-tetrahydropterin	4.08E+05	3.49E+05	4.08E+05	3.34E+05	3.81E+05	3.61E+05	5.45E+05	5.56E+05	4.51E+05	5.18E+05	5.26E+05	5.39E+05	4.20E+05	4.81E+05	3.76E+05	5.25E+05	7.02E+05	7.00E+05
Ergothioneine	9.91E+04	6.02E+04	6.53E+04	6.98E+04	5.95E+04	6.96E+04	6.87E+04	7.36E+04	7.22E+04	1.10E+05	7.52E+04	1.02E+05	6.01E+04	7.09E+04	8.93E+04	5.85E+04	7.35E+04	1.01E+05
cis-p-Coumarate	4.36E+04	3.09E+04	6.24E+04	3.25E+04	3.18E+04	5.16E+04	1.48E+05	1.22E+05	9.35E+04	6.03E+04	1.82E+04	5.97E+04	2.21E+04	4.45E+04	8.12E+04	5.42E+04	8.28E+04	9.11E+04
N6-Methyl-L-lysine	3.70E+05	1.64E+05	2.66E+05	2.02E+05	1.45E+05	1.51E+05	2.82E+05	1.78E+05	2.06E+05	2.43E+05	5.98E+04	6.10E+04	9.24E+04	6.67E+04	2.44E+05	1.74E+05	4.29E+05	1.39E+05
Fe(III)dicitrate	3.92E+05	2.85E+05	2.94E+05	2.69E+05	3.12E+05	3.54E+05	3.23E+05	3.37E+05	2.96E+05	3.71E+05	2.99E+05	3.73E+05	3.48E+05	3.26E+05	3.80E+05	2.86E+05	3.22E+05	3.45E+05
L-Noradrenaline	3.66E+04	5.49E+04	5.56E+04	4.34E+04	2.93E+04	7.61E+04	7.93E+04	6.64E+04	8.11E+04	4.50E+04	4.97E+04	3.20E+04	2.05E+04	7.01E+04	3.91E+04	4.74E+04	5.56E+04	5.19E+04
2-Oxo-7-methylthioheptanoic acid	4.35E+04	4.86E+04	5.09E+04	7.97E+04	9.18E+04	7.59E+04	8.49E+05	1.03E+06	9.78E+05	4.83E+04	4.39E+04	2.76E+04	9.35E+04	8.37E+04	1.20E+05	6.05E+05	5.26E+05	5.90E+05

metabolite_name	KEGG ID	m/z	r.t.
L-alanine	C00041	90.0555	0.40
L-arginine	C00062	175.1187	1.19
L-asparagine	C00152	133.0607	1.22
L-aspartate	C00049	134.0447	1.21
L-cysteine	C00097	122.0271	1.22
L-glutamate	C00025	148.0601	1.24
L-glutamine	C00064	147.0762	1.20
glycine	C00037	76.0400	1.27
L-leucine	C00123	132.1017	1.25
L-lysine	C00047	147.1126	1.11
L-methionine	C00073	150.0581	1.24
L-phenylalanine	C00079	166.0860	1.28
L-proline	C00148	116.0708	1.23
L-serine	C00065	106.0503	1.21
L-threonine	C00188	120.0656	1.20
L-tryptophan	C00078	205.0967	1.33
L-tyrosine	C00082	182.0809	1.23
L-valine	C00183	118.0864	1.22
AMP	C00020	348.0691	1.24
Adenosine	C00212	268.1030	1.25
Adenine	C00147	136.0616	1.29
Guanine	C00242	152.0565	1.25
CMP	C00055	324.0580	1.23
Cytidine	C00475	244.0944	1.26
Cytosine	C00380	112.0508	1.24
Thymine	C00178	127.0502	1.24
Hypoxanthine	C00262	137.0456	1.26
Allantoate	C00499	177.0606	1.14
Nicotinamide	C00153	123.0553	1.36
NAD+	C00003	664.1138	1.24
5-Oxoproline	C01879	130.0498	1.22
Cys-Gly	C01419	179.0480	1.24
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1131	1.21
Dimethylglycine	C01026	104.0709	1.43
S-Adenosyl-L-methionine	C00019	399.1429	1.20
L-Citrulline	C00327	176.1026	1.21
Putrescine	C00134	89.1079	1.12
Spermidine	C00315	146.1650	1.10
Spermine	C00750	203.2226	1.04
Phosphocreatine	C02305	212.0425	1.30
Creatine	C00300	132.0766	1.23
Creatinine	C00791	114.0663	1.22
trans-4-Hydroxy-L-proline	C01157	132.0654	1.26
Pantothenol	C00864	220.1173	1.35
Taurine	C00245	126.0220	1.23
L-Methionine S-oxide	C02989	166.0528	1.22
3-methyldioxyindole	C05834	164.0703	1.48
Anthranilate	C00108	138.0547	1.27
Picolinic acid	C10164	124.0394	1.39
Acetylcholine	C01996	146.1172	1.24
Choline	C00114	104.1073	1.20
Triacanthine	C08435	204.1225	1.25
6-Lactoyl-5-6-7-8-tetrahydropterin	C04244	240.1083	1.21
Ergothioneine	C02732	230.0951	1.24
cis-p-Coumarate	C06738	165.0542	1.25
N6-Methyl-L-lysine	C02728	161.1281	1.24
Fe(III)dicitrate	C06229	245.9443	1.45
L-Noradrenaline	C00547	170.0809	1.26
2-Oxo-7-methylthioheptanoic acid	C17220	191.0761	1.14