#METABOLOMICS WORKBENCH kim131812_20170307_234459 DATATRACK_ID:860 STUDY_ID:ST000569 ANALYSIS_ID:AN000876 PROJECT_ID:PR000417
VERSION             	1
CREATED_ON             	March 10, 2017, 10:30 am
#PROJECT
PR:PROJECT_TITLE                 	Effect of media on metabolite profiles of E coli and Saccharomyces cerevisiae
PR:PROJECT_TYPE                  	Media Process Biochemistry
PR:PROJECT_SUMMARY               	Effect of minimal and complex media on the metabolite profiles of Escherichia
PR:PROJECT_SUMMARY               	coli and Saccharomyces cerevisiae
PR:INSTITUTE                     	Graduate school of Korea University
PR:LAST_NAME                     	Kim
PR:FIRST_NAME                    	Jungyeon
PR:ADDRESS                       	145, Anam-ro, Seongbuk-gu, Seoul, Seoul, 02841, Korea, South
PR:EMAIL                         	kim131812@korea.ac.kr
PR:PHONE                         	821082248015
#STUDY
ST:STUDY_TITLE                   	Effect of minimal and complex media on the metabolite profiles
ST:STUDY_SUMMARY                 	Media dependent intracellular metabolite changes of microorganisms
ST:INSTITUTE                     	Graduate school of Korea University
ST:LAST_NAME                     	Kim
ST:FIRST_NAME                    	Jungyeon
ST:ADDRESS                       	145, Anam-ro, Seongbuk-gu, Seoul, Seoul, 02841, Korea, South
ST:EMAIL                         	kim131812@korea.ac.kr
ST:PHONE                         	821082248015
#SUBJECT
SU:SUBJECT_TYPE                  	Microorganisms
SU:SUBJECT_SPECIES               	Saccharomyces cerevisiae
SU:TAXONOMY_ID                   	4932
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa09_1	treatment:Media - LB	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa10_1	treatment:Media - LB	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa11_1	treatment:Media - LB	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa12_1	treatment:Media - LB	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa13_1	treatment:Media - LB	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa15_1	treatment:Media - LB	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa03_1	treatment:Media - M9	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa02_1	treatment:Media - M9	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa01_1	treatment:Media - M9	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa07_1	treatment:Media - M9	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa04_1	treatment:Media - M9	
SUBJECT_SAMPLE_FACTORS           	Ecoli	140505aaasa08_1	treatment:Media - M9	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa04_1	treatment:Media - YNB	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa18_1	treatment:Media - YNB	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa13_1	treatment:Media - YNB	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa11_1	treatment:Media - YNB	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa08_1	treatment:Media - YNB	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa19_1	treatment:Media - YNB	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa09_1	treatment:Media - YPD	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa10_1	treatment:Media - YPD	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa12_1	treatment:Media - YPD	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa14_1	treatment:Media - YPD	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa17_1	treatment:Media - YPD	
SUBJECT_SAMPLE_FACTORS           	Scerevisiae	140328aaasa21_1	treatment:Media - YPD	
#COLLECTION
CO:COLLECTION_SUMMARY            	Fast filtration: cells for each experimental condition were obtained by
CO:COLLECTION_SUMMARY            	filtering 1 ml of the cell culture using a nylon membrane filter (0.45-µm pore
CO:COLLECTION_SUMMARY            	size, Whatman, Piscataway, NJ) under vacuum. Then, the cell mass was washed with
CO:COLLECTION_SUMMARY            	5 ml of distilled water at room temperature. The cells on the membrane filter
CO:COLLECTION_SUMMARY            	were quenched in 10 ml of acetonitrile/water (1:1, v/v) extraction solvent at
CO:COLLECTION_SUMMARY            	−20 °C.
#TREATMENT
TR:TREATMENT_SUMMARY             	E. coli MG1655 was cultivated in a 100-ml working volume in 250 ml flasks at 37
TR:TREATMENT_SUMMARY             	°C, with shaking at 200 rpm. The culture media for E. coli MG1655 were minimal
TR:TREATMENT_SUMMARY             	M9 medium (Difco Laboratories, Detroit, MI) and complex Luria broth (Difco
TR:TREATMENT_SUMMARY             	Laboratories). S. cerevisiae BY4741 was cultivated in a 100-ml working volume in
TR:TREATMENT_SUMMARY             	250 ml flasks at 30 °C, with shaking at 200 rpm. The culture media were a
TR:TREATMENT_SUMMARY             	minimal medium of the yeast nitrogen base broth (Difco Laboratories) and a
TR:TREATMENT_SUMMARY             	complex medium of YP broth (Difco Laboratories). All media contained 2% (w/v)
TR:TREATMENT_SUMMARY             	glucose as a sole carbon source.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	metabolite samples were derivatized in two steps. First, the samples were
SP:SAMPLEPREP_SUMMARY            	incubated with 5 µl of 40 mg/ml methoxyamine hydrochloride in pyridine
SP:SAMPLEPREP_SUMMARY            	(Sigma-Aldrich, St. Louis, MO) at 30 °C for 90 min, and then, with 45 µl of
SP:SAMPLEPREP_SUMMARY            	N-methyl-N-trimethylsilyl-trifluoroacetamide (Fluka, Buchs, Switzerland) at 37
SP:SAMPLEPREP_SUMMARY            	°C for 30 min. A mixture of fatty acid methyl esters including methyl forms of
SP:SAMPLEPREP_SUMMARY            	C8, C9, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, and C30 was added to
SP:SAMPLEPREP_SUMMARY            	the derivatized sample as the retention index markers.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	An aliquot of 0.5 µl of the derivatized sample was injected into the GC, in
CH:CHROMATOGRAPHY_SUMMARY        	splitless mode, and separated on an RTX-5Sil MS column (30-m length, 0.25-mm
CH:CHROMATOGRAPHY_SUMMARY        	inner diameter, and 0.25-µm film thickness; Restek, Bellefonte, PA) with an
CH:CHROMATOGRAPHY_SUMMARY        	additional 10-m guard column. The oven temperature was initially set at 50 °C
CH:CHROMATOGRAPHY_SUMMARY        	for 1 min, then ramped to 330 °C at a rate of 20 °C/min, and held at 330 °C
CH:CHROMATOGRAPHY_SUMMARY        	for 5 min.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890B
CH:COLUMN_NAME                   	RTX-5Sil MS column
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus HT TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Intensity
MS_METABOLITE_DATA_START
Samples	140505aaasa09_1	140505aaasa10_1	140505aaasa11_1	140505aaasa12_1	140505aaasa13_1	140505aaasa15_1	140505aaasa03_1	140505aaasa02_1	140505aaasa01_1	140505aaasa07_1	140505aaasa04_1	140505aaasa08_1	140328aaasa04_1	140328aaasa18_1	140328aaasa13_1	140328aaasa11_1	140328aaasa08_1	140328aaasa19_1	140328aaasa09_1	140328aaasa10_1	140328aaasa12_1	140328aaasa14_1	140328aaasa17_1	140328aaasa21_1
Factors	treatment:Media - LB	treatment:Media - LB	treatment:Media - LB	treatment:Media - LB	treatment:Media - LB	treatment:Media - LB	treatment:Media - M9	treatment:Media - M9	treatment:Media - M9	treatment:Media - M9	treatment:Media - M9	treatment:Media - M9	treatment:Media - YNB	treatment:Media - YNB	treatment:Media - YNB	treatment:Media - YNB	treatment:Media - YNB	treatment:Media - YNB	treatment:Media - YPD	treatment:Media - YPD	treatment:Media - YPD	treatment:Media - YPD	treatment:Media - YPD	treatment:Media - YPD
1-monopalmitin	2407.639637	2079.229509	2377.158535	2187.357343	3711.020947	2460.812686	5855.547128	7108.708713	4273.63529	3999.069244	6180.476309	6289.813127	5220.325721	8926.442804	7937.984248	6841.255211	6525.044573	4826.808913	2839.991962	2971.938663	1789.173305	2855.304006	1386.30296	1359.519521
2-(4-hydroxyphenyl)ethanol	3529.591831	3693.651667	3398.880041	3518.814625	3321.845886	5802.579573	2644.440638	2613.814481	1980.620632	2408.895611	2705.943379	1606.23367	37057.02046	25484.52886	29126.80971	32776.40802	37022.04722	24733.23464	12912.42722	13348.85069	14320.50688	14520.05109	18817.0037	18072.83264
2-hydroxyvalerate	3906.576771	5448.429978	92185.27458	2914.589326	3821.306462	2788.64204	7126.49768	5800.816614	6165.000486	9021.068257	6680.165383	7534.453909	25758.46833	20929.05503	16098.5548	8008.735092	22034.65999	11354.65186	75096.59904	72502.5593	63045.70304	66823.22989	85556.01155	87130.84728
3-hydroxypropionate	5557.995872	7735.908847	5160.797629	5198.190392	7970.005	7079.021527	3205.709672	4213.224699	3878.361216	4759.176023	5212.858058	3111.601955	7459.446532	2160.176299	2629.300776	1500.624392	5505.857318	2851.146092	13871.8448	14117.40734	15206.03115	15731.84602	16450.21232	11842.53958
5-aminovaleric acid	32874.21207	32000.54985	297601.982	34239.09049	36078.37589	819.573386	3669.835988	64043.37908	1814.860536	1756.565167	113867.7065	2163.847965	9607.057935	8443.138053	5849.846436	7038.783373	10458.60199	7409.98389	26013.83941	27413.15775	24835.46027	24125.20261	30524.43112	30415.02079
5'-deoxy-5'-methylthioadenosine	6829.054049	9171.458514	5521.110027	6131.291301	8138.609032	6264.330706	5912.213713	3537.611762	3327.952693	3486.658953	3912.819534	2685.302972	17015.03043	17309.16776	9818.83856	9919.156716	16246.63099	16108.22643	5650.41879	5295.494995	6284.115211	6415.806243	5540.610768	4981.40021
adenosine	6981.536017	6771.694723	9153.34002	6576.997526	10277.91705	7117.384537	6149.673689	4762.775746	4515.900046	4303.490118	4249.474461	3705.375539	4628.374243	3330.88409	2134.046238	5078.242664	4746.380314	3184.029466	111125.4826	117285.6561	107997.7113	107862.1204	149904.3025	149432.8636
adenosine-5-monophosphate	4670.111939	5409.260819	4700.119661	4650.064375	6594.611831	6617.270394	3138.249451	2312.447778	1051.939069	1000.240014	1609.168206	2795.683959	27329.85643	28141.0722	10386.43365	16610.05467	36084.28264	24684.96655	39663.65585	41599.87492	45415.48447	45576.12162	36267.48905	38363.68436
adipate	116404.5094	113396.0201	94487.15893	110355.0087	120620.5951	107258.0922	319232.5564	477953.8038	348863.3729	330782.5871	473286.0121	335807.5086	248718.2796	7719.813714	14803.38072	11263.52749	254705.5641	7558.116991	94210.74784	96071.81595	93791.77888	93195.56001	85579.47702	83224.17148
α-tocopherol	994.2274454	953.7690148	9120.721209	593.9318527	1038.185104	449.8934757	3818.248473	35545.51328	3183.443891	2355.95285	2161.790446	1903.120462	2397.832439	28921.54406	1599.839097	1954.644346	32006.12978	2441.699543	899.1278899	955.2460362	1182.640965	1056.820616	778.5013635	1056.896144
arabitol	13516.87941	62675.22369	11054.76575	10101.98822	13137.83408	710.7619407	33454.87248	21521.12812	22828.14037	34403.34038	17313.37951	28470.68211	45736.11582	24963.67002	3135.684629	3396.305108	48720.23922	21301.20706	7601.137906	25355.10281	8357.45895	5539.354888	7367.696415	7224.561707
arachidic acid	1271.620841	1161.365556	3788.800282	1321.163835	1128.261231	908.8545719	2439.361568	6862.494086	3965.491523	4014.195747	2682.652786	3589.285191	2010.347292	3600.293832	3566.945603	3860.643697	3710.346989	3412.054576	2028.400056	1680.204555	2358.8088	2069.362858	1277.257556	2090.021268
arachidonic acid	2381.194425	2359.288993	2094.127626	2277.939671	3377.85476	6947.889785	9460.621304	5570.359723	7805.600409	6950.628152	6781.797059	6997.773939	9160.949574	6286.227326	5488.143683	10029.71352	6037.912373	7478.224982	2798.252949	1975.889256	2851.41404	2949.721129	2368.631808	2160.877195
asparagine	8514.232996	38179.48464	4914.901982	9249.176191	8765.677455	9197.357164	5647.769649	13884.53525	3170.693115	6667.00622	5214.975385	5383.927787	80140.7933	71762.59149	3681.021087	13744.42223	73374.46315	57760.25852	390678.8942	393303.6908	379135.7919	369879.4019	396640.4633	387768.8869
asparagine dehydrated	15639.24836	14848.37525	14480.7445	13946.07575	14412.75772	12758.14196	2560.789965	2523.207498	1581.096298	3151.985073	2835.100301	1577.686863	4280.924462	1613.192883	865.3042766	978.7962638	3160.042025	1969.005153	33792.94783	33798.6058	33371.57762	33253.05929	40313.67167	40510.39037
aspartate	1935.001802	1618.339074	2030.395489	1345.353434	2720.183551	1848.399551	2504.12338	3385.943552	3406.582482	3344.847987	2881.681485	2675.78737	406467.6293	334935.0903	237090.5895	313421.1771	532462.1678	353413.9554	131062.8174	151019.9826	199894.8049	179787.7818	136978.0511	121316.3176
behenic acid	774.2257866	705.6976762	569.0727841	749.8775644	874.2003601	792.3705247	1136.030111	2619.723632	357.0217448	917.0442475	1232.284074	378.7209719	846.4620178	1500.530627	717.8408468	1117.360795	627.5161197	600.8544888	492.7522285	688.6267505	730.8164476	509.85246	553.048841	523.4195871
benzoate	37893.17574	39035.98358	30768.06926	36420.27177	34611.17436	38128.64644	77250.04755	97950.0878	69604.36433	84632.78457	76424.90317	75468.24192	66069.79209	58933.78938	55449.03192	57098.90554	68813.3896	61095.74992	67032.27404	70770.93132	65204.4921	65898.59324	56196.57183	53917.70309
β-hydroxybutyrate	24928.83247	21368.08172	19434.28722	27591.58286	26027.9588	25202.40475	51712.30652	33296.09645	52458.82006	42588.66934	75476.34086	25785.37914	35801.62578	72165.88971	250241.2668	163433.9165	38098.79188	78938.29873	22992.39869	24867.69816	25535.20569	7003.797011	7629.037298	3557.424652
capric acid	5000.958424	4975.135977	6935.762742	5009.820324	7149.503869	4576.358286	6586.815917	11093.44624	5272.446124	7084.875867	5490.227841	4906.244551	3372.979561	2197.730385	4601.97194	4086.179583	3245.676216	3450.336164	12421.41412	13254.3881	13081.54968	13508.81116	12395.74777	13489.13989
carnitine	3257.825076	4029.853613	2631.585256	2321.686818	2397.988174	3509.169111	6543.641376	6935.373616	6551.774043	4609.801805	9540.673603	5452.440124	24194.2294	7003.02052	5892.972533	5120.991296	27555.95954	7523.164237	20308.34832	22425.64436	14735.43456	12991.79602	18844.15003	18193.05915
cellobiose	1225935.893	1191941.001	1180599.201	1294615.493	1324406.039	1118643.736	46234.53663	114542.984	44102.81113	134497.3019	19902.86992	57605.55326	1681426.736	1819462.778	2123572.161	2251853.473	1706401.636	1802182.315	1012500.902	1024583.819	944448.5303	937822.4847	1127155.408	1122273.765
cholic acid	1293.002077	1019.703765	1192.844804	1146.175248	1224.68888	1179.488167	2873.805388	2988.060714	2990.057113	2720.879736	2813.927035	3121.117558	4120.782999	4212.588702	3029.956132	3212.043763	3898.461441	3670.039191	142471.4808	140286.4603	171773.5835	167523.9744	59258.12507	58109.63114
citramalate	1000.979414	1140.475338	873.6822902	841.4892367	789.3209328	772.8402653	2201.901593	3062.909961	2446.023978	4044.448753	1232.284074	2963.158559	1998.908616	1929.953429	1502.457586	1796.916635	1226.955455	1656.094782	1331.590434	1600.274665	789.0746232	986.4961391	1017.296995	976.8975176
citrate	36330.0949	33381.2627	32419.08289	36801.12928	38585.49476	32280.72877	28443.92732	41216.32857	28366.22768	48366.99351	37826.03948	32735.57507	140820.1094	120008.1616	95845.66469	99542.40076	142486.8705	92646.43604	96824.65348	101513.197	132844.8233	128771.9317	134843.6138	130112.0524
cytidine-5'-monophosphate	6236.006099	4802.791678	5711.302783	6287.751685	5969.275642	1797.481375	3586.185315	9860.403385	5846.231071	13381.28276	6836.847551	6345.00362	24930.59416	25117.15194	40364.63599	21599.85189	27259.74947	29332.01844	7216.791168	7448.012541	9916.188805	7321.559464	7288.557979	6101.838121
ethanolamine	115827.2161	158830.9386	150224.6766	166709.0539	141983.6499	116329.8977	154885.9676	148223.1752	129401.2563	92525.03754	188126.5846	100608.4632	117625.3343	99013.79514	88063.49086	90339.65215	120119.5006	108804.595	222461.3993	224903.7081	219594.4833	260114.6137	206335.5289	232758.9762
fructose	2237.715082	4715.31389	1814.107685	1867.231162	5491.179276	3378.037369	52640.55916	66572.49573	51075.3608	129055.5424	24103.64587	59200.36821	15469.37934	47006.28533	23018.20669	28146.28895	17650.47018	44306.77699	9900.261833	9757.036166	6978.682127	6958.216331	9904.727454	9562.807286
fumarate	41395.19703	35823.45974	43126.58377	43640.09502	46634.02766	32024.04536	24372.02841	26809.81831	17481.31472	48792.4264	20550.77186	23543.50323	49695.32752	45097.55812	39196.05787	44197.66322	51950.47321	42539.16628	39432.93187	41225.37823	41172.99465	43134.95065	44768.88958	46683.08441
galactinol	12052.26479	10963.44753	11265.53345	9673.266179	9397.365165	2274.577712	4017.930725	2976.242412	2114.503786	3709.774873	2525.970619	2049.660738	81154.54596	70374.72312	63391.18966	64930.74974	83701.10426	68041.36151	50613.19008	52414.44503	56299.4063	56311.674	49334.53322	47947.06272
galactonate	3076.647239	3825.521168	3738.115669	3363.898257	2632.994479	2003.944117	4827.453369	9017.364502	5518.961138	11163.35925	5198.036772	4889.116467	15723.88988	6431.545309	9942.652194	9714.2581	15786.17173	6889.021411	15021.40676	15589.68239	3665.08656	3258.367445	4296.48093	3361.770868
galactose	3409140.079	3869223.504	2926643.472	3060860.227	3430761.781	4248610.54	16723331.96	11633993.71	13023881.23	11256716.25	13046661.54	11741309.3	9305850.431	10535877.01	8952698.193	9498535.236	9211146.275	10753431.2	3757925.595	3627883.031	4082505.741	4117656.373	2963976.923	2926387.255
galacturonate	50377.56655	61837.65651	62265.29439	41082.68828	71500.23539	47432.72253	234901.8841	191663.3143	166527.2675	178651.5643	119700.9413	115620.2774	9965.946392	10520.04225	9486.35026	10144.6926	11585.88487	11283.08194	23681.09239	24238.87909	32106.7279	29400.84071	4448.316302	4171.814106
γ-aminobutyrate	62582.87597	52574.80329	50840.17968	59540.38155	58746.95709	67804.17811	1713.489597	5312.326794	1196.447871	1414.328035	1928.884521	1025.781929	2189.076603	3445.179132	827.7428369	2343.804306	2981.754448	2608.14123	11745.474	14653.44066	10331.76379	10219.18839	12385.62542	11954.53766
glucose	2932228.247	2286080.53	1764563.225	2780556.817	2040573.609	4387776.193	13485732.5	11300227.13	11488541.1	10897764.33	11500132.32	10966115.05	9653298.782	10537268.15	9324795.726	9647125.059	9432726.85	10825497.12	2624358.949	2642874.569	2450010.679	2383392.253	2644442.602	2606512.517
glucose-6-phosphate	11477.78475	11178.8779	5651.083441	12054.65499	9729.37653	18122.68571	4703.326564	4256.558473	2142.130469	3369.428555	3624.863118	2780.458995	8150.05659	7992.489029	8302.469329	7155.236543	6488.544754	8308.768998	4878.826771	4810.885099	4091.018555	3173.066459	3253.87804	4395.810262
glutamate	470989.2291	469591.21	472019.7794	486995.2975	524782.3607	542335.7736	36566.13785	51644.01046	22881.26861	36747.94835	19083.46453	26379.15272	545640.5694	437211.1925	105610.2478	238494.618	510278.7009	383683.0405	1652594.743	1670099.852	1764038.139	1743375.697	1570412.091	1533116.542
glutamine	901.9505348	685.4602776	847.5872419	647.4577735	1008.737139	5013.696594	2763.170626	1908.655789	2108.128398	2191.45213	2295.182021	1838.414366	20791.22331	37441.42307	15862.05685	30198.22328	25867.14099	33441.46368	8208.09271	7968.954206	7206.536325	6831.892733	4353.534221	3801.077613
glycerate	5178.760276	5428.192579	4850.668017	5469.937375	5283.311291	4923.717899	3399.995107	4250.649322	2603.283556	6631.080775	3171.755228	3457.969879	2439.297639	924.1570563	2986.830035	2367.389759	2736.082589	535.942231	8147.803025	8183.032165	11176.50734	11139.26696	9596.915745	9508.865355
glycerol	320587.9927	369636.7396	301958.3496	337008.4619	350023.7036	316958.6725	1550716.181	1194987.92	1309606.763	1324518.205	1248678.534	1186909.623	7532189.361	5837606.223	5194361.752	5441448.308	7599187.921	5855208.82	3381374.197	3330010.599	3442222.498	3376922.793	2733778.855	2658233.229
glycine	2016902.625	1947775.854	1978397.091	2062069.632	2210967.615	1924810.296	137241.0723	349595.2247	105963.2038	78619.99961	304033.2767	146532.6631	663498.9667	744767.7218	105942.7361	181551.966	614642.9142	408384.6512	6974002.869	6956876.341	7324634.062	7235697.835	7102468.546	6862235.583
glycolate	95642.20453	159955.7463	86726.3912	94942.63148	94071.23412	86099.84612	188786.0775	194503.6462	144130.5284	289619.5907	206371.5878	168479.4483	102567.7473	49933.87119	49824.55413	52747.38962	107221.0261	48139.92903	101752.1758	102038.0513	91445.26903	87911.45692	97759.43452	95912.41084
guanine	10759.82538	8382.199966	7720.621502	6903.299775	8476.394508	12119.92098	13349.02841	5467.934438	5610.341704	6903.35783	4581.894735	6501.059498	4558.312353	4088.496942	2641.821256	2557.547466	3800.192698	1900.764062	4932.159953	5508.455054	4209.476846	4625.136684	4404.606119	4773.860915
heptadecanoic acid	1250.239606	1801.128482	1378.019281	3203.320495	1436.021331	1395.018529	4978.564263	7012.192579	8198.749354	5454.995163	6595.47232	5815.936132	3065.565146	3301.493936	3287.321552	3919.607328	3819.846446	3783.219538	1063.765105	582.9851467	1684.308589	998.2168853	1275.877235	1629.229178
histidine	54123.78406	57250.94802	55951.79818	57882.10735	62541.12523	54845.15348	5140.468792	2276.992871	3387.456317	49503.37205	3557.108667	4771.122998	24381.53772	25634.7452	22517.38749	23924.49301	29063.68283	17083.57472	186048.7488	198206.0067	198446.7656	199926.6284	175351.9109	154008.3279
inosine	868.7533536	1259.941272	588.6440703	514.1576437	1273.768821	938.8474702	2309.837945	2808.816466	1989.12115	1892.703694	2555.613191	1750.870825	5135.965486	1311.127414	1264.568469	2133.009328	5525.511067	1361.492997	19079.946	19986.38532	18009.54403	17593.49121	25319.6986	25121.39737
inosine 5'-monophosphate	1715.000144	1553.709963	1449.780664	1865.687146	1983.407026	8076.459776	2493.329745	768.1896365	964.8087627	2057.204415	1477.893958	1257.962625	1765.845595	2112.825496	1172.751616	1631.81847	1106.225285	2067.205748	3539.120418	2235.242188	1018.87076	1123.889331	3209.247642	4280.155104
isoleucine	2810951.067	2723637.244	3040844.437	2891840.809	3084101.497	2621413.496	34037.72879	394567.8036	14718.64646	18868.42174	109747.389	26670.33015	257541.7883	363619.8804	164001.5925	237219.5294	312196.9906	372944.2229	2085741.343	2018690.874	1742667.098	1815557.913	2324723.779	2439996.518
lactate	10004929.35	11345284.81	9104798.211	10775860	9588335.793	10838027.99	1696953.748	3978200.034	1667765.452	1571902.708	3788962.28	2210270.783	941826.2589	1159515.04	981839.3387	927680.6927	1125912.726	1247017.734	1202989.059	1219783.791	1181066.7	1225815.544	1112969.843	1129031.592
lactose	4158.650282	4150.625186	2147.321379	4559.482048	4727.264431	4193.425699	2663.3295	6145.517092	4237.50809	7190.761388	4727.99027	5450.537003	17295.27799	19678.34071	24502.57914	27314.90176	17284.06815	18738.00508	7330.993743	7592.780665	6659.556787	6600.733572	9553.665669	9850.345208
lactulose	17195.57723	28052.95147	19498.01936	10578.57478	23474.64705	13830.91121	21611.5562	19634.13922	12803.90484	23249.43519	10542.16908	10411.97205	6229.788871	3768.470823	4014.90055	5365.690362	5372.492595	3062.527034	3501.439365	1876.396105	1717.321555	1678.020165	1841.809077	2026.479502
lauric acid	7013.045206	5940.00292	31608.63091	6503.914057	31892.14563	6313.156355	20464.73245	22383.86418	19770.07912	16924.6661	19578.91895	17137.59976	11617.40523	21368.27455	15795.28096	16468.54196	12548.91855	20187.71217	7354.182083	8015.90603	10191.94417	10098.07401	6365.122851	5895.213096
citrulline	108068.0783	121406.7659	109669.4588	134964.5801	145364.3917	106910.7325	55031.34937	52678.11189	32735.49379	44562.67799	25520.13736	2576.825105	504462.7659	556605.4265	150743.7955	199559.4587	511820.1163	518156.2724	483990.5142	510601.0849	555298.8053	554491.5731	500427.302	488584.985
cysteine	12083.77398	11332.29044	11191.76475	12609.98641	13219.82645	11165.0308	1681.108692	3226.396473	2231.385905	2424.022114	3654.50569	2449.316035	3813.368584	4000.32648	4165.146309	3686.700988	3561.540035	4122.760579	22337.32808	22705.11951	26216.17903	26749.34745	26785.14	26441.60328
leucine	7231141.122	7020312.471	8051944.81	6929477.038	7312927.37	6711707.568	86788.92271	1220871.971	39427.52638	28959.69009	298854.2958	53300.69478	177561.1364	115371.0485	13360.7432	17081.76371	104712.3655	57673.70884	3764258.911	3726931.816	2952400.704	3140887.15	3989275.181	4271365.312
levoglucosan	4131.642406	3641.426122	6551.362607	4088.042206	5720.988882	5075.07741	5046.024483	9659.49225	3738.102673	11549.08508	8939.352852	7401.235477	10269.0713	4486.896803	5924.969315	6922.330203	11320.55926	5249.570797	6949.545547	8120.988684	5694.413011	4915.550729	6669.71381	7398.730146
homoserine	8378.630951	7752.22933	7795.89568	8388.129406	9165.245915	7638.423957	3267.773075	2785.179862	2174.00741	2265.193832	3089.179491	2224.74782	18766.57767	5247.775228	991.9002399	1248.554873	11748.73021	2333.512447	30652.08716	32151.37932	31760.41541	32472.32737	27845.22696	27733.00969
lignoceric acid	3670.257853	6652.228789	4049.248937	4942.398251	4750.938284	3067.645746	10763.95276	27420.43059	4520.150305	8069.989378	15282.86331	8765.772848	25360.97434	21123.3566	14398.55187	24210.46662	19663.57559	14375.56848	7766.934538	10399.82899	9797.083201	10794.1561	8968.409325	8068.890071
linoleic acid	954.2782951	1158.754279	1350.920577	1024.197909	622.4491335	251.8008445	1751.267321	1455.620875	1950.86882	1813.289553	1717.151862	1307.443757	1933.13623	1425.422456	1668.006154	1693.730282	2139.450931	1482.995428	616.8098484	723.8406184	542.4483464	871.2421347	804.7274733	485.9345162
linolenic acid	450.6939354	342.7301388	366.3343319	550.1847058	546.8082833	318.761734	990.316035	911.9789787	637.53883	578.5887417	728.3603461	976.300797	617.6884995	844.1505267	1058.676133	840.2317325	598.0354966	416.1042166	388.4046978	371.1429889	337.8974186	249.3914332	229.13338	298.9662969
lysine	3263.451717	7637.98595	2388.198747	4625.360104	5199.009275	6435.220476	3073.48764	4546.106874	7161.68619	31313.75213	10345.25771	8613.523211	329342.357	338074.9384	1258962.076	1406888.435	340700.5416	321483.7822	1506374.287	1488890.406	1649312.255	1635939.431	1330228.777	1347375.273
malate	2414.391606	4055.313566	3327.118658	3935.699201	3589.764623	5203.419114	6435.705023	7490.833814	5130.062452	11316.5151	8403.669225	8002.621543	72802.8827	74621.60033	55378.08254	60875.52606	73337.96333	70251.7071	48331.45741	48831.57371	56798.48467	56810.45686	49633.60289	48198.02984
mannitol	2920698.698	3399014.074	2600803.135	2559854.52	2930891.244	3701326.635	26171.86709	13112.40618	10371545.44	9358998.117	22416.13658	9926918.026	355085.0971	255201.236	346397.1612	352105.7409	340534.8886	250138.5532	97302.33329	114294.7131	91929.4592	85787.39725	102482.8949	88605.56483
mannose	3409140.079	3869223.504	2926643.472	3060860.227	3273370.494	4248610.54	16723331.96	11633993.71	13023881.23	11256716.25	13046661.54	11741309.3	9305850.431	10535877.01	8952698.193	9498535.236	9211146.275	10753431.2	3757925.595	3627883.031	4082505.741	4117656.373	2963976.923	2926387.255
melibiose	64639.41322	61082.34456	58159.84073	69045.86455	61784.13932	65022.51116	72204.02306	100626.9332	71901.62925	228916.9339	75088.8701	87452.19147	24547.39852	14882.84729	17767.95212	20881.96969	25552.68101	12521.40809	9257.365102	9464.146217	4410.143895	5006.060935	6410.213355	6566.744427
methionine	673802.6253	643342.9868	665512.5552	675503.8121	760429.5925	634236.8043	10375.38189	62197.75423	7975.610763	7175.634885	20262.81544	8050.199554	90378.40825	47146.70495	15482.26896	13442.23363	70659.43814	21484.29291	437990.0647	439920.7035	450606.2744	450469.9505	553154.6657	539379.9989
methionine sulfoxide	10073.37519	7683.683302	9287.829884	17322.84081	12677.06004	11128.76032	9266.33587	13659.98751	6772.787504	14650.01821	4389.218016	10029.44483	24401.5554	26423.38099	111348.8011	94573.24081	26539.57996	26176.28406	80657.16301	83857.07538	13000.63555	56659.38947	85819.19286	80001.36966
myo-inositol	44830.2613	43995.45189	41515.71636	46936.05653	46691.19136	38743.84962	2455.552021	5999.758033	1833.986701	7013.024977	4348.988811	6318.359934	7743.983595	23484.36562	9003.616203	9400.276769	8677.130057	20948.35068	175418.6339	176130.2652	168817.3048	164121.7022	200114.8798	183453.7654
myristic acid	57028.25609	54341.98517	86409.73783	54485.27006	87977.23769	51705.66428	214083.6601	250120.5759	183339.1665	152849.5317	224976.5365	179919.1054	628565.2504	116283.776	101819.3248	107857.7467	650219.0071	116735.5414	208839.9886	211320.0983	286617.2778	285027.7109	229634.4368	223277.5389
N-carbamoylaspartate	1156.837367	2150.386814	1322.818218	1670.111665	1398.489612	1226.918797	7393.640152	13520.1376	6271.256958	19102.88254	10497.70522	9553.664719	3698.981824	2434.484401	1656.876838	1967.911163	3613.482085	2281.915524	6158.823148	5930.462519	6150.121407	6447.061566	4316.265539	3913.98996
N-methylalanine	11494.10201	8622.437473	10887.15525	10413.36497	10513.50076	8557.043659	5202.532195	10203.13415	6887.544493	2921.305902	8003.4945	3005.027209	16302.97285	9195.852546	12036.35466	11946.03151	7332.25211	10594.01336	100901.7434	100327.1045	41371.07245	40993.96101	39354.80829	40666.73054
O-acetylserine	11522.23522	10756.5038	12530.13964	12739.16917	12641.83797	12667.46576	2760.472217	5607.784346	2490.651696	3401.572374	4084.322987	2887.033741	2107.576038	2119.356641	969.641609	1611.181199	1862.89461	1276.607737	4376.219498	3910.41619	3083.79943	3223.205207	4111.977947	3738.450116
octadecanol	14904.40906	13905.05135	13980.92396	14247.15905	16615.58095	15516.09359	46965.80542	75450.01032	37778.42594	33185.65688	49708.47629	36625.55329	39973.88282	39260.34703	34125.26351	37685.13025	41281.29533	38973.98535	12554.16737	12963.73395	14050.57733	14599.49171	11547.77023	10813.98581
oleic acid	1238.42366	2682.434553	1410.638092	4166.272398	4093.844487	3361.297146	1646.029377	9399.489603	5506.210362	4923.676743	6129.660471	5393.443389	2635.184964	3203.526757	3376.356076	3788.41325	2420.21877	3670.039191	1350.141106	1618.720024	1535.426584	1857.738274	1194.898369	1140.551851
ornithine	673948.3553	579651.9763	670425.4499	620188.3755	685473.5518	620430.3059	44825.96723	68567.81907	5431.830832	15930.09853	42462.98471	19626.88132	991608.8063	852402.6287	4789.779139	45437.37355	835893.5866	595498.3954	2457537.392	2467649.244	2561232.01	2605955.549	2444001.507	2439015.507
oxalate	36533.21664	40141.85949	32933.95827	40001.87642	24426.2205	29870.13675	104466.1989	94690.20614	48106.55498	50813.70537	64783.84159	74271.17915	85475.50578	103923.5836	96491.16499	112731.0908	90876.12638	102007.1165	32885.12431	37495.50299	40003.94726	38154.93582	44905.08131	42969.31959
oxoproline	5602940.354	5295458.093	5408094.882	5862618.455	6214653.405	5175573.15	577839.962	892167.5649	255398.0553	338247.5164	531053.0334	361162.7825	3659714.28	3337439.727	2260135.818	2741113.04	3790802.417	3158402.439	7687268.097	7659005.653	7961234.093	7949260.771	8174385.325	8003517.479
palatinitol	9556.849553	8019.885248	9069.534768	7854.414215	7185.303356	8665.855104	4017.930725	2665.027123	2917.802712	3318.376607	2525.970619	1785.126993	1620.002477	2587.966315	1773.734651	1104.093978	2625.179293	2306.881777	1168.692344	2598.559873	1512.123314	1409.745308	1701.016277	1859.168088
palmitic acid	1940787.677	1813989.675	1966381.325	2179950.694	1497079.087	1723200.126	4711308.457	6222901.364	4340612.995	3793265.607	5372411.32	4488140.404	8462165.152	6334316.149	5951373.616	6376207.585	8772353.874	6230962.579	2709021.898	2848013.236	3305359.803	3225352.708	2846972.125	2643727.878
palmitoleic acid	3660.1299	3899.94257	5395.151236	4573.892872	5387.822695	4300.144617	6009.35643	8300.387508	8311.381214	8047.299623	11609.30168	8651.58562	7332.191262	14515.47037	11452.0656	11188.34886	8404.785254	14445.47398	8328.672079	8711.799134	10260.55935	10601.41494	7837.465855	7142.73454
pelargonic acid	7388.904818	8895.315945	6941.282848	8582.675542	8408.837413	9700.261344	27515.67468	33355.18796	28506.48622	27932.9787	23538.31967	24784.33778	10394.89674	13310.47407	13683.49335	13538.04953	10212.93014	13371.92511	5268.390885	6317.815066	6497.728521	6177.484404	5724.193537	5670.302671
pentadecanoic acid	1274476.362	1563148.424	1667414.873	1010822.09	1928524.103	1173041.088	45322.47445	67886.29698	52488.57187	4441481.642	2873785.975	2614518.309	711251.1491	766206.2062	765950.0952	787270.5997	716664.12	717075.7254	538419.3456	544083.3248	694966.9555	687623.6223	369341.3836	362230.5824
phenylacetate	2751.99006	3012.761125	3700.980408	2848.711269	3228.882704	1148.797759	3262.376257	2491.692026	3072.937161	4125.753707	1458.838019	1731.83962	1058.077522	1685.035481	1157.448807	1387.119404	1386.993124	2435.041876	2153.617093	2608.620978	2413.183097	2221.732559	2463.413889	2007.736966
phenylalanine	1711332.136	1647662.412	1722224.511	1750569.359	1955115.038	1603446.155	18551.5606	165154.8627	9486.57779	15746.68968	54142.15817	14357.14076	395958.3458	322733.2782	349453.5494	391994.6368	405396.4709	288691.4411	1259486.29	1263516.62	1240216.873	1224213.709	1543148.44	1486198.49
phosphate	8925143.204	8704936.86	9778391.199	8617698.993	9065078.375	8402144.289	14349455.38	16600420.47	15629215.54	15150068.25	16353876.97	15949713.84	3389840.169	3410601.616	4198229.59	4547037.844	3322097.01	3980879.027	5856472.119	5895630.973	5400604.085	5592285.127	6265126.835	6516431.69
phosphogluconate	1577.710106	1681.009728	997.6337697	2077.73214	1436.598742	312.4841506	1314.125093	1599.410217	1058.314458	1921.065888	1060.78062	980.1070379	1964.592589	3472.9365	2324.635766	2945.233336	2343.007615	3560.187678	2500.862487	1966.387101	2397.00027	2237.36022	2543.012433	2295.274888
phytol	1273.308834	1235.134138	1653.020944	1689.669213	1632.341095	4656.571851	3578.090088	4553.985742	3478.836882	4439.628646	2386.227064	4019.390416	2593.719764	3864.805216	4092.805758	3595.307361	3144.599794	5352.764643	2608.688269	3367.675464	3652.140299	3755.196854	4174.092417	3972.503242
proline	932860.4865	894803.7633	1076053.404	935184.8171	898028.3827	863633.6512	58989.9151	186549.9289	17661.95072	30880.75598	82954.73837	52345.32831	9691.41817	6153.971635	4124.80254	4210.003207	7260.656311	4360.77219	970220.4423	952110.8841	749677.2083	813286.9516	911520.1923	997148.5985
putrescine	571327.9907	647951.8912	693261.1263	574158.657	796935.83	992144.1532	1611319.744	2254146.124	1661033.042	692220.9234	2653054.678	1365091.179	62638.18932	43099.02766	36683.6149	41162.51035	61566.77169	40122.43299	65542.42318	70597.09778	69633.40807	67467.87093	52077.69228	62110.47675
pyrrole-2-carboxylate	2013.774775	2636.737201	2104.164183	2199.194806	2825.849777	3244.11559	7763.32216	5381.266889	5699.59714	6116.779671	4509.905631	5431.505798	3596.033741	2194.464812	2106.22295	2283.366585	2855.40892	1589.518108	5794.186499	6699.01916	5201.160457	6279.715357	4797.077551	4664.605648
pyruvate	337541.6244	349478.332	443635.3924	368480.1593	467477.199	320052.1261	9606.33538	40099.49902	11003.92021	14789.93836	26426.35314	20586.05404	52293.33679	19743.65216	11140.44477	13661.87315	48061.83864	19010.96945	118132.4193	117389.0619	143853.0292	144652.8916	113567.3372	109884.7424
raffinose	1141.645437	10330.21279	562.0471942	990.229536	1042.804393	915.8296645	2471.742474	2690.633445	2014.622703	1652.570458	2881.681485	2253.294627	2230.541804	3704.792157	2046.402879	1229.391693	2486.199212	3243.948473	1637.676524	909.4121129	893.9393393	1108.912822	649.6713507	885.4705155
saccharopine	2701.912956	1930.386706	2617.534076	3953.712732	3374.390293	1531.032836	3364.915792	9923.43433	2732.916451	3817.551208	3472.415603	1764.192668	2233.401473	3076.169424	5805.329174	2522.169288	5667.298826	3338.820234	4604.04494	4428.563104	4880.740491	6770.684392	5579.259772	5453.163541
salicylaldehyde	41297.29348	30077.99698	31094.25736	36712.09097	25744.44997	5136.458225	24121.07639	81747.19562	61658.50538	82187.96352	80079.40886	75641.42588	75573.90194	23471.30333	74185.23449	77221.71849	85725.44037	82511.80174	33283.96376	40361.24109	47934.17959	41403.53598	33107.93299	32509.61341
serine	27432.125	28918.58988	38313.05101	32502.5861	39031.2561	48001.19258	93494.46861	210539.1125	66076.64947	116825.7647	203722.8123	109227.6958	202903.5229	169734.669	38849.65792	69012.50705	205065.8102	138251.4582	2174937.032	2196482.898	2234346.681	2227122.8	2313577.222	2216005.392
spermidine	25113.38629	8598.935977	13400.81096	15167.39315	23183.63187	30119.84507	6025.546883	7896.59552	3096.313584	5231.879243	5443.646656	3895.687586	11221.34107	7326.312211	16934.64463	16523.08332	13773.06633	8701.571378	37732.06712	36853.82806	35721.97135	35445.48999	34298.69039	35508.87622
squalene	1045.992542	2132.760692	2533.728825	1936.197253	1583.261154	1961.396052	5542.531705	2009.111357	6264.881569	3653.050487	3648.15371	3964.199922	3189.960746	4370.968975	2345.503232	4071.438676	5657.471951	4051.190653	2237.674826	2385.040864	3133.642536	2636.516744	1895.181511	2037.907877
stearic acid	1299751.232	1296053.931	1399155.769	1601601.575	1185346.399	1153159.982	4076567.149	4828899.146	3522980.071	3172986.332	4172202.627	3433324.469	4229883.66	3887523.805	3876845.565	4051982.152	4459771.101	3817797.798	1512734.849	1542163.957	1746204.016	1721247.58	1424154.138	1335918.555
succinate	5719434.89	5433468.665	5408514.41	5776861.181	6126894.429	5594070.338	333388.4091	751480.527	263934.7002	424614.1763	490845.0015	327688.7967	669750.2031	458295.3623	541702.7358	524220.5779	688654.7204	505188.8006	3532097.829	3524231.849	3709737.568	3659497.613	3650088.763	3510801.91
sucrose	6350.789574	7582.496309	11295.14129	6863.670006	14983.81727	20630.92903	58671.50286	111084.1609	77877.49321	70958.42581	88707.51471	97622.46722	7676.781374	12391.21537	7579.063824	8138.455079	7660.750481	11402.91995	7173.892738	7735.871938	2290.193615	2221.732559	2491.940535	2607.955235
sulfurate	251219.9505	255107.4251	229117.0332	295768.2839	232898.7551	267859.6003	439160.6378	489575.1342	440685.9655	733017.1022	458975.0017	397110.825	2424164.271	4980434.226	16355348.46	11529124.74	2263977.083	5975130.055	212865.4845	222629.8983	218994.4241	220237.3793	75857.87223	230979.8067
tagatose	21290.0838	52657.71134	7839.052875	16496.79174	52159.8516	28447.91536	546433.1818	797790.5438	556091.1193	1449915.025	294469.3125	641848.3101	273345.7489	811480.1052	425230.276	453605.7342	278403.7736	795781.0057	163557.2182	166240.7578	103770.1097	102883.4079	139348.5233	100927.1819
taurine	724.1486827	336.854765	330.7045544	264.5415704	292.7474125	335.5019563	976.8239909	2574.420141	646.0393477	941.6248149	1287.334565	491.0050792	784.9791347	1058.045534	766.5316019	543.93949	690.6888834	1269.950069	2282.312381	2496.830921	2795.097804	2109.083165	3499.115171	3485.654456
terephtalic acid	3549.847738	4142.138535	3112.336338	3506.977161	3273.920767	4109.724587	10286.3344	15909.40434	8700.2799	8202.34628	9085.448387	8577.363922	5167.421845	141316.0231	170178.3626	67738.89264	4125.883391	219318.5461	2903.180189	2623.712635	68369.20566	46839.35761	66820.90693	52160.93325
threitol	2863.960213	5719.349992	5059.428403	5657.278098	6043.76167	6288.74353	4050.311631	5820.513784	2807.295981	4621.146682	4459.089793	4367.66146	15180.55278	1894.03213	6512.040705	6792.610216	18277.9863	11321.36353	14836.47975	14798.76773	16781.59115	13428.06824	13934.34621	12269.50368
threonine	591694.7428	526734.4429	575149.9194	607152.2405	624206.1954	571207.0771	33004.23821	96652.04429	19925.21357	18754.97297	45181.63205	21901.11028	4767537.174	4592209.888	1702683.71	2388833.357	4819860.066	4048555.881	1041743.138	1074807.179	1147243.945	1138342.964	1105204.614	1066082.73
threose	7608.343813	6981.249722	5857.836516	6378.848685	7522.511421	8112.730257	16355.05583	19263.83242	10927.41555	11777.87344	18162.42747	11466.30078	5906.646276	7105.886058	2616.780296	4438.487275	6536.275287	6717.586473	10988.9544	12076.1209	13085.43356	12688.35892	10492.74444	10266.33807
thymine	6370.482817	4359.527365	8546.128319	3287.212082	9512.847379	5992.999602	19884.57456	15515.46094	11992.10539	11210.62957	6906.719328	11245.53881	2174.778259	1539.717498	1385.599774	1537.476661	978.4759181	1787.583715	2360.573029	3725.403646	3002.885297	3370.365687	5207.953271	4658.205758
trehalose	1415586.326	1394956.057	1383722.555	1495422.617	10876.69233	10242.22604	9401.25631	18284.88307	10542.76712	33110.02437	12331.31004	10815.43359	1965007.241	2139585.231	2509510.389	2655222.194	1986621.978	2137753.722	1184214.039	1206688.704	1099390.68	1096008.931	1298637.357	1296541.402
trehalose-6-phosphate	497.3950548	511.8103406	412.5024943	611.9453837	468.2803778	725.4096353	1770.156182	1166.072474	1425.96185	1467.270796	1683.274637	1198.965891	2906.853517	2899.828502	2837.975441	2043.089792	4476.843189	3839.809711	3868.974556	4545.383714	5049.689201	2917.1635	3055.111734	3182.116809
tryptophan	6830.179377	7423.208397	10337.65375	4335.084918	5132.607002	6439.405531	5699.039417	4772.624331	6927.921953	7631.320789	7465.693547	3764.372274	179076.761	157090.3717	108007.2242	150960.1605	197395.2329	157066.0264	1866.081675	2567.817607	6506.790904	5369.404068	3536.843961	3289.086401
tyrosine	930540.6225	931439.3302	892924.8792	987368.4726	1095448.115	900612.1049	49367.38926	148026.2035	26623.62154	948868.5191	67066.31966	47241.15923	1333886.876	1382431.192	1120077.957	1250813.18	1361555.557	1297168.278	1649106.057	1656629.15	1650443.758	1613431.04	2178883.143	2118854.145
uracil	37219.10416	32890.9954	30778.10582	27135.58319	33235.20378	43301.37515	70398.78757	62375.02877	50722.58931	48535.27585	29667.98014	56910.91429	100108.4319	64323.61702	11969.57877	37804.5316	94081.09126	60015.54337	20567.47802	22808.52531	23507.17387	24274.9677	31649.3932	31140.49405
urea	615332.2611	611787.0069	990788.336	1008303.798	500753.9764	866069.3536	1853.806856	6011.576335	4105.750065	3460.187573	7760.001943	5048.978586	612761.2898	69385.25461	5630.042456	12288.02057	449596.3479	32481.09515	682510.532	698885.724	423118.7726	420629.5818	550919.925	548276.7604
uridine	674.0715787	958.33875	1088.966439	674.220734	1333.242161	614.5056622	2031.901837	1890.928336	1300.579213	1348.149584	1399.552874	1444.468431	3145.635877	2068.740266	1274.30662	1642.137105	3160.042025	2133.782423	11813.87961	12339.94543	13613.64102	14137.17338	17675.01766	18843.10514
valine	2975042.483	2666060.539	3157400.479	2901845.01	3085411.066	2557583.029	48180.08939	462686.5272	14801.5265	18242.56268	124234.1375	26969.12007	813890.3881	553426.3915	7988.066167	13227.01638	618621.3945	160566.2951	2569166.641	2597134.549	2221294.26	2332458.448	2885365.309	3038912.867
xanthine	8235.151608	6264.454118	5790.089756	6394.803526	7016.699323	9532.85912	2129.044555	2653.208821	2116.628916	1922.9567	2447.629535	1568.171261	1026.621163	1611.560096	723.4055045	987.6408084	1367.339375	1421.412004	10713.59286	10526.71071	10441.1597	10237.42066	16538.5529	15326.82263
xanthurenic acid	317.9052103	340.7716809	271.4888679	281.5257569	283.5088354	891.4168403	866.1892295	561.3693497	478.1541225	557.7898	522.9796671	369.2053696	7651.044353	7984.325098	6683.15393	7750.76921	4044.460718	8090.730388	713.0414601	582.9851467	704.276612	823.0568447	553.048841	474.963276
xylose	5302.546376	2901.129022	4717.683636	4264.060138	4148.121127	3360.599637	36477.09036	42329.21869	31141.64672	98165.33236	35615.55053	35830.04894	52848.11257	5572.699705	4105.326238	2865.632435	52066.99186	3172.378548	21652.69234	21382.08418	3285.113792	5417.589358	4380.680545	5978.868803
alanine	5359948.241	4595238.223	5718312.816	5003271.119	5145673.237	4523284.806	187145.4449	1042533.792	56543.31883	82524.52821	351209.4304	93279.54632	446055.4569	317699.3979	40046.05933	59192.11442	394140.4882	176181.8542	7886048.984	7792651.225	7469402.392	7215422.247	7646804.798	8073458.679
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
1-monopalmitin			14900
2-(4-hydroxyphenyl)ethanol			10393
2-hydroxyvalerate			98009
3-hydroxypropionate			68152
5-aminovaleric acid			138
5'-deoxy-5'-methylthioadenosine			688097
adenosine			60961
adenosine-5-monophosphate			6083
adipate			196
α-tocopherol			14985
arabitol			94154
arachidic acid			10467
arachidonic acid			444899
asparagine			6267
asparagine dehydrated
aspartate			5960
behenic acid			8215
benzoate			243
β-hydroxybutyrate			3541112
capric acid			2969
carnitine			288
cellobiose			10712
cholic acid			221493
citramalate			1081
citrate			311
cytidine-5'-monophosphate			6131
ethanolamine			700
fructose			5984
fumarate			444972
galactinol			107148
galactonate			128869
galactose			59083882
galacturonate			152867
γ-aminobutyrate			119
glucose			5793
glucose-6-phosphate			5958
glutamate			33032
glutamine			5961
glycerate			752
glycerol			753
glycine			750
glycolate			757
guanine			764
heptadecanoic acid			10465
histidine			6274
inosine			6021
inosine 5'-monophosphate			8582
isoleucine			6306
lactate			612
lactose			6134
lactulose			11333
lauric acid			3893
citrulline			9750
cysteine			5862
leucine			857
levoglucosan			2724705
homoserine			12647
lignoceric acid			11197
linoleic acid			5280450
linolenic acid			5280934
lysine			5962
malate			525
mannitol			6251
mannose			18950
melibiose			440658
methionine			6137
methionine sulfoxide			847
myo-inositol			892
myristic acid			11005
N-carbamoylaspartate			93072
N-methylalanine			4377
O-acetylserine			25245438
octadecanol			8221
oleic acid			445639
ornithine			6262
oxalate			971
oxoproline			7405
palatinitol			3034828
palmitic acid			985
palmitoleic acid			445638
pelargonic acid			8158
pentadecanoic acid			13849
phenylacetate			999
phenylalanine			994
phosphate
phosphogluconate			91493
phytol			5280435
proline			614
putrescine			1045
pyrrole-2-carboxylate			12473
pyruvate			1060
raffinose			439242
saccharopine			160556
salicylaldehyde			6998
serine			5951
spermidine			1102
squalene			638072
stearic acid			5281
succinate			1110
sucrose			5988
sulfurate			1118
tagatose			92092
taurine			1123
terephtalic acid			7489
threitol			169019
threonine			6288
threose			439665
thymine			1135
trehalose			7427
trehalose-6-phosphate			122336
tryptophan			6305
tyrosine			6057
uracil			1174
urea			1176
uridine			6029
valine			6287
xanthine			1188
xanthurenic acid			5699
xylose			6027
alanine			5950
METABOLITES_END
#END