#METABOLOMICS WORKBENCH geyong725_20250925_131136 DATATRACK_ID:6490 STUDY_ID:ST004242 ANALYSIS_ID:AN007062 PROJECT_ID:PR002675
VERSION             	1
CREATED_ON             	October 1, 2025, 10:08 pm
#PROJECT
PR:PROJECT_TITLE                 	Glycolysis inhibition functionally reprograms T follicular helper cells and
PR:PROJECT_TITLE                 	reverses lupus
PR:PROJECT_SUMMARY               	This study aimed to understand the impact of 2-deoxy-D-glucose (2DG) in
PR:PROJECT_SUMMARY               	modulating the transcriptional and metabolomic responses of T follicular helper
PR:PROJECT_SUMMARY               	cells (Tfh) in a lupus-prone mouse model (W.Yaa). Thus, we analyzed the
PR:PROJECT_SUMMARY               	metabolomes of Tfh cells purified the spleen of W.Yaa mice treated with 2DG
PR:PROJECT_SUMMARY               	versus untreated controls. Data demonstrated that inhibition of glycolysis via
PR:PROJECT_SUMMARY               	2DG treatment profoundly reprogrammed the metabolic pathways of splenic Tfh
PR:PROJECT_SUMMARY               	cells. This includes the suppression of the pentose phosphate pathway, essential
PR:PROJECT_SUMMARY               	for autoimmune Tfh cell expansion and the activation of mitochondrial
PR:PROJECT_SUMMARY               	metabolism. The reprogrammed metabolism of Tfh cells was associated with the
PR:PROJECT_SUMMARY               	reduction of autoantibodies and autoimmune phenotype.
PR:INSTITUTE                     	UT Health San Antonio
PR:DEPARTMENT                    	Microbiology, Immunology. Molecular Genetics
PR:LAST_NAME                     	Yong
PR:FIRST_NAME                    	Ge
PR:ADDRESS                       	7703 Flyod Curl Dr
PR:EMAIL                         	geyong725@gmail.com
PR:PHONE                         	210-567-3925
PR:FUNDING_SOURCE                	NIH
PR:PUBLICATIONS                  	Glycolysis inhibition functionally reprograms T follicular helper cells and
PR:PUBLICATIONS                  	reverses lupus
#STUDY
ST:STUDY_TITLE                   	Glycolysis inhibition functionally reprograms T follicular helper cells and
ST:STUDY_TITLE                   	reverses lupus - lupus prone W.Yaa mouse treated with 2-deoxy-D-glucose
ST:STUDY_SUMMARY                 	This study compares the cellular metabolomics of T follicular helper cells (Tfh)
ST:STUDY_SUMMARY                 	purified from the spleen of lupus-prone mice (W.Yaa) orally treated with 2DG
ST:STUDY_SUMMARY                 	versus untreated controls or non-autoimmune wild-type B6 controls. Age-matched
ST:STUDY_SUMMARY                 	W.Yaa male mice were treated with 2DG in drinking water (6 mg/ml) for 4 weeks or
ST:STUDY_SUMMARY                 	untreated for controls (CTRL). A group of age- and sex-matched C57BL/6 (B6) mice
ST:STUDY_SUMMARY                 	was used as non-autoimmune controls (B6 group). Murine Tfh cells were sorted
ST:STUDY_SUMMARY                 	from the mouse spleens as CD4+CD44+PD-1+PSGL-1lo cells. Metabolites were
ST:STUDY_SUMMARY                 	analyzed using LC-MS. The conclusion from this study is that 2DG treatment
ST:STUDY_SUMMARY                 	reprogrammed the metabolic profile of autoimmune Tfh cells toward that of
ST:STUDY_SUMMARY                 	non-autoimmune Tfh cells.
ST:INSTITUTE                     	UT Health San Antonio
ST:DEPARTMENT                    	Microbiology, Immunology. Molecular Genetics
ST:LAST_NAME                     	Yong
ST:FIRST_NAME                    	Ge
ST:ADDRESS                       	7703 Flyod Curl Dr
ST:EMAIL                         	geyong725@gmail.com
ST:PHONE                         	210-567-3925
ST:NUM_GROUPS                    	3
ST:TOTAL_SUBJECTS                	20
ST:NUM_MALES                     	20
ST:PUBLICATIONS                  	Glycolysis inhibition functionally reprograms T follicular helper cells and
ST:PUBLICATIONS                  	reverses lupus
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6
SU:GENDER                        	Male
SU:ANIMAL_LIGHT_CYCLE            	12 hours interval
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	1	2DG-1	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	RAW_FILE_NAME(Raw_data)=2DG-1
SUBJECT_SAMPLE_FACTORS           	2	2DG-2	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	RAW_FILE_NAME(Raw_data)=2DG-2
SUBJECT_SAMPLE_FACTORS           	3	2DG-3	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	RAW_FILE_NAME(Raw_data)=2DG-3
SUBJECT_SAMPLE_FACTORS           	4	2DG-4	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	RAW_FILE_NAME(Raw_data)=2DG-4
SUBJECT_SAMPLE_FACTORS           	5	2DG-5	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	RAW_FILE_NAME(Raw_data)=2DG-5
SUBJECT_SAMPLE_FACTORS           	6	2DG-6	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	RAW_FILE_NAME(Raw_data)=2DG-6
SUBJECT_SAMPLE_FACTORS           	7	2DG-7	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	RAW_FILE_NAME(Raw_data)=2DG-7
SUBJECT_SAMPLE_FACTORS           	8	CTRL-1	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	RAW_FILE_NAME(Raw_data)=CTRL-1
SUBJECT_SAMPLE_FACTORS           	9	CTRL-2	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	RAW_FILE_NAME(Raw_data)=CTRL-2
SUBJECT_SAMPLE_FACTORS           	10	CTRL-3	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	RAW_FILE_NAME(Raw_data)=CTRL-3
SUBJECT_SAMPLE_FACTORS           	11	CTRL-4	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	RAW_FILE_NAME(Raw_data)=CTRL-4
SUBJECT_SAMPLE_FACTORS           	12	CTRL-5	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	RAW_FILE_NAME(Raw_data)=CTRL-5
SUBJECT_SAMPLE_FACTORS           	13	CTRL-6	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	RAW_FILE_NAME(Raw_data)=CTRL-6
SUBJECT_SAMPLE_FACTORS           	14	CTRL-7	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	RAW_FILE_NAME(Raw_data)=CTRL-7
SUBJECT_SAMPLE_FACTORS           	15	B6-1	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	RAW_FILE_NAME(Raw_data)=B6-1
SUBJECT_SAMPLE_FACTORS           	16	B6-2	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	RAW_FILE_NAME(Raw_data)=B6-2
SUBJECT_SAMPLE_FACTORS           	17	B6-3	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	RAW_FILE_NAME(Raw_data)=B6-3
SUBJECT_SAMPLE_FACTORS           	18	B6-4	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	RAW_FILE_NAME(Raw_data)=B6-4
SUBJECT_SAMPLE_FACTORS           	19	B6-5	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	RAW_FILE_NAME(Raw_data)=B6-5
SUBJECT_SAMPLE_FACTORS           	20	B6-6	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	RAW_FILE_NAME(Raw_data)=B6-6
#COLLECTION
CO:COLLECTION_SUMMARY            	Splenic Tfh cells were purified by flow cytometry. W.Yaa mice were treated with
CO:COLLECTION_SUMMARY            	2DG in drinking water or untreated (CTRL). B6 mice were used for non-autoimmune
CO:COLLECTION_SUMMARY            	controls. Thus, 3 groups of mice (2DG, CTRL, and B6) and 2 genotypes (W.yaa and
CO:COLLECTION_SUMMARY            	Wild-type) were specified. W.Yaa mice were bred in our mouse colonies at the
CO:COLLECTION_SUMMARY            	Animal Facility of UT Health San Antonio
CO:SAMPLE_TYPE                   	Splenic T follicular helper cells
CO:COLLECTION_METHOD             	Flow cytometry
#TREATMENT
TR:TREATMENT_SUMMARY             	Age-matched W.Yaa mice were orally treated with 2DG (6 mg/ml) in drinking water
TR:TREATMENT_SUMMARY             	or untreated (Ctrl). Mice were euthanized after 4 weeks of treatment with 2DG to
TR:TREATMENT_SUMMARY             	isolate Tfh cells for metabolite analyses. A group of non-autoimmune B6 control
TR:TREATMENT_SUMMARY             	mice was included.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Global metabolomics profiling was performed on a Thermo Q-Exactive Oribtrap mass
SP:SAMPLEPREP_SUMMARY            	spectrometer with Dionex UHPLC and autosampler. Samples were homogenized in 5 mM
SP:SAMPLEPREP_SUMMARY            	ammonium acetate at 20 mg/ml. After homogenization, the sample was centrifuged
SP:SAMPLEPREP_SUMMARY            	at 20,000 rcf and 100 l was transferred to a new tube. Next, 800 μL of a
SP:SAMPLEPREP_SUMMARY            	mixture of acetonitrile, methanol, and acetone (8:1:1) was added followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation to precipitate and pellet the proteins. The supernatant was
SP:SAMPLEPREP_SUMMARY            	transferred to a clean tube and dried under a gentle stream of nitrogen before
SP:SAMPLEPREP_SUMMARY            	reconstitution in 100 μL of 0.1% formic acid in water for metabolomic analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Separation was achieved on an ACE C18-pfp 100 x 2.1 mm, 2 µm column with mobile
CH:CHROMATOGRAPHY_SUMMARY        	phase A as 0.1% formic acid in water and mobile phase B as acetonitrile. The
CH:CHROMATOGRAPHY_SUMMARY        	flow rate was 350 µl/min with a column temperature of 25°C. 4 µl were
CH:CHROMATOGRAPHY_SUMMARY        	injected for negative ions and 2 µL for positive ions.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex
CH:COLUMN_NAME                   	ACE C18-PFP (100 x 2.1 mm, 2 um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	No flow gradient
CH:FLOW_RATE                     	350 µL/min
CH:COLUMN_TEMPERATURE            	25°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	All samples were analyzed in positive and negative heated electrospray
MS:MS_COMMENTS                   	ionization with a mass resolution of 35,000 at m/z 200 as separate injections.
MS:MS_COMMENTS                   	Metabolites were identified by comparison to the library of purified standards
MS:MS_COMMENTS                   	or putatively annotated by their enrichment in significant pathways and by the
MS:MS_COMMENTS                   	m/z match with an accuracy of 10 ppm. MZmine (freeware) was used to identify
MS:MS_COMMENTS                   	features, deisotope, align features, and perform gap filling to fill in any
MS:MS_COMMENTS                   	features that may have been missed in the first alignment algorithm. All adducts
MS:MS_COMMENTS                   	and complexes were identified and removed from the data set. All settings
MS:MS_COMMENTS                   	including the MZmine file can be provided if requested.
MS:MS_RESULTS_FILE               	ST004242_AN007062_Results.txt	UNITS:TIC-normalized intensity	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	TIC-normalized intensity
MS_METABOLITE_DATA_START
Samples	2DG-1	2DG-2	2DG-3	2DG-4	2DG-5	2DG-6	2DG-7	CTRL-1	CTRL-2	CTRL-3	CTRL-4	CTRL-5	CTRL-6	CTRL-7	B6-1	B6-2	B6-3	B6-4	B6-5	B6-6
Factors	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:2DG	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	Sample source:Splenic Tfh cells | Genotype:W.Yaa | Treatment:Ctrl	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl	Sample source:Splenic Tfh cells | Genotype:Wild-type | Treatment:WT_Ctrl
(R)-MALATE	80815.44031	75128.29795	70996.04168	93965.69302	104235.9525	108565.1146	115708.2071	113594.9239	106831.9122	104399.9335	115622.1591	103561.6088	90467.37515	85559.03036	104184.9002	112666.3611	107784.7863	113508.6209	116149.9421	97507.58918
(S)-LACTATE	1913063.836	1083263.095	894527.1868	596691.2422	459944.0455	577577.3718	1675462.742	394854.7646	389467.6404	1727876.448	705950.9098	463789.6752	176587.8039	402479.3485	499323.4113	569051.1516	751029.3716	617841.9558	306543.6968	260413.4817
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	783555.5508	832453.7915	653452.254	862235.4954	831844.5882	921691.7482	900396.6943	822423.48	892563.7668	773567.9494	767449.5815	923116.7903	771239.5599	837513.1074	931644.335	1004946.879	865432.5926	815735.6589	803297.0557	798107.6388
1-Methylxanthine	72941.93431	132669.7195	32148.23606	20202.81334	13226.95685	18133.20591	107741.3888	15791.42662	8991.702925	36332.23653	19362.01909	7088.005719	14427.82607	10641.56303	7656.981889	10025.49682	13727.811	28977.42368	64803.22653	19076.23305
2-AMINOETHYL DIHYDROGEN PHOSPHATE	350391.4471	417185.5246	192460.0424	237935.3629	599447.1533	682104.4216	683752.5738	310628.0664	494473.9211	158122.6049	91750.48774	436531.69	453305.624	419587.1037	283018.8515	322066.0566	300920.5295	88471.32859	92064.1985	95811.85502
2-DEOXY-D-GLUCOSE_1	123989.3961	238468.077	42435.37438	84544.98847	91210.11021	125599.6738	80419.25454	144054.5277	94418.21567	752715.3574	45327.16388	133378.7237	64919.52724	80998.26356	76095.98689	89108.90715	79483.80594	75965.6236	115875.5938	87597.30898
2-DEOXY-D-GLUCOSE_2	40026.74366	24326.92062	48196.05561	39218.1304	38662.20425	38791.56372	39704.75965	47349.45373	53270.58745	41835.09229	32974.3992	55401.46111	44380.09942	47495.41196	51829.21321	38845.56396	29012.61408	50969.39271	44120.4633	52748.92251
2-DEOXY-D-GLUCOSE_3	123989.3961	238468.077	497474.0823	257323.0473	128907.4688	96202.53871	220694.2332	110453.9201	94418.21567	643560.5701	245243.9517	189750.7019	132286.0234	133214.3409	288324.5156	295054.8177	79483.80594	993755.7	542851.092	704983.5276
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID	13574.10101	9398.035219	9926.508773	15244.30623	9818.125578	14916.92252	14008.66073	9454.004063	17476.36013	11372.35486	10961.20542	12169.21286	8150.786786	5135.628176	12872.4797	13547.78564	21490.10337	10621.09738	13942.76168	11131.20011
2-METHYLGLUTARIC ACID_1	584263.9643	1033385.723	340440.2091	453842.6637	391044.3452	509995.6284	383747.2814	227664.2002	474756.6805	329112.4992	251384.4523	401425.4823	244194.8292	313553.3939	563663.5274	738727.9635	386443.4683	272414.5472	556325.2387	237117.5345
2-METHYLGLUTARIC ACID_2	2397084.698	4008704.389	1407470.599	1793142.69	1572266.242	2047240.416	1558749.282	978619.2481	1885547.44	1348157.392	1079576.359	1649347.322	1058306.837	1254403.502	2209201.06	3109995.327	1600700.817	1178369.13	2220397.786	958708.8037
2-Oxoadipate	12874.70311	11442.14935	11889.07345	11047.11079	10005.57635	12864.78768	10942.09271	6313.17793	9329.435919	11087.39259	11067.45327	10351.91836	5985.880128	8127.163842	12487.83245	12510.64675	10273.34178	13757.37629	10952.75161	9253.980319
2,4-Dinitrophenol	66550.27977	56989.27597	47334.48322	73709.22488	59087.6341	79740.03559	65040.48743	55649.50358	57708.50833	59923.89677	47539.66031	75760.29593	46852.94665	63510.73323	100656.1631	72327.32309	71821.10737	63953.83494	62673.73449	66803.88624
2,5-DIHYDROXYBENZOATE	1013990.618	18200.13069	77056922.76	60231.67177	52244.87307	29754.34224	206897.4661	15843.17594	70225.10535	68393.37664	93505846.06	134864.2011	99763.97105	110471.6384	28781.27651	531296.5206	13147.08758	103189.3124	152430.6992	38490.20093
2,5-DIMETHYLPYRAZINE	3345780.788	3613319.679	2991181.277	3756380.805	3745200.32	3930281.851	3819160.829	3542019.64	3928586.304	3416806.095	3267502.427	3876884.834	3357202.401	3588956.83	3989956.485	4359331.194	3623588.758	3503479.461	3495376.414	3452009.601
2,6-DIHYDROXYPYRIDINE	3923389.638	3189382.736	1783546.397	2153131.095	1677998.686	1892407.882	2057363.439	1614206.63	1637673.604	2512208.712	1731884.926	1525154.753	1531683.053	1585154.398	2553270.728	2160215.704	1830656.78	1703842.997	4503112.062	1260012.215
2'-DEOXYGUANOSINE	12808.61751	30993.42452	17446.54618	49633.57787	108091.1637	71878.94406	114963.9715	80261.84392	142036.744	24033.93371	53607.66758	94382.3035	44163.27359	101724.2491	49195.01408	64191.54936	44326.50986	44335.5813	39780.88842	70429.26614
3-(2-HYDROXYPHENYL)PROPANOATE	18453.20637	9223.209915	9326.205301	5504.014763	11627.22125	15902.9941	12107.05598	10595.31435	6215.176463	9918.009735	11232.65228	10745.804	9073.084762	12708.38581	10870.78259	19736.72349	13407.41618	5561.775392	8362.395161	12854.08366
3-(4-HYDROXYPHENYL)LACTATE	107232.7137	72296.15116	51534.9159	98484.02936	80257.29895	84823.63088	52765.13065	83612.70951	38600.8844	70669.68624	79657.54436	118624.1164	78621.27807	48982.47971	109433.435	92067.45427	73041.19445	116559.9425	137017.004	135546.803
3-HYDROXY-3-METHYLGLUTARATE	128751.5877	51342.61188	74215.50522	51531.83286	51298.73651	100097.6504	76187.63991	43532.15165	58467.36413	58521.17875	59817.82048	69005.20305	39215.49122	47936.05488	76410.95152	116455.2176	115219.8888	67339.65193	83568.3084	45314.53248
3-HYDROXYBENZOATE	1323596.334	816999.2768	848072.5293	1361465.353	1899456.997	2577401.08	1916020.379	1341303.265	1839679.386	815428.0118	1406176.048	1996118.791	869908.6326	1578482.857	2057474.418	2679998.609	1885172.452	960268.2004	1178237.883	1191863.552
3-HYDROXYPHENYLACETATE	72287.81763	15994.3779	20073.60962	21830.72319	21959.00058	32513.8729	33146.2266	24230.70018	23811.95522	21152.01826	38324.62961	26646.5135	16329.0102	18865.29224	18996.53593	42327.24032	34317.51508	16475.39266	17773.72116	19213.91869
3-methyladipic acid	1518748.499	1580962.319	1076102.999	1238806.107	1218452.734	1388011.829	1289217.461	1051041.275	1252400.76	1175236.903	1040761.268	1370747.105	1075883.771	1134228.404	1376025.578	1442621.173	1166073.028	1098441.242	1288417.032	1029602.035
3-SULFINO-L-ALANINE	52751.33614	69462.3232	49202.04112	126513.9941	149409.4315	153949.7116	164435.151	125345.3594	104482.0481	68224.89778	118568.3589	113833.8299	93389.15622	122994.0214	171245.7166	124494.2891	120968.6807	108012.4494	62519.48165	142967.3224
3-tert-Butyladipic acid	3060669.514	3252244.401	2682700.038	3153574.552	3180071.949	3434247.171	3268983.316	2823176.23	3151199.821	2915194.695	2739752.755	3376256.663	2735292.513	3131639.855	3374056.044	3588344.557	2984339.274	2825522.416	3017470.861	2806836.473
3,4-DIHYDROXY-L-PHENYLALANINE	3893.073021	4932.538832	3836.493189	11760.00109	15126.21795	14872.31892	16324.96207	14060.50539	18667.15196	3451.71525	14918.58151	10608.25088	4996.041828	13179.022	15113.07653	16553.70546	13684.76205	11821.6769	6761.796381	12241.69619
3',5'-CYCLIC AMP	289074.9576	314328.3278	333865.3119	280485.6351	233795.6496	237527.2608	261400.8344	294458.3976	226976.5282	335138.23	281449.3175	248654.0178	314576.8622	267453.3776	235807.9412	221231.7375	243628.8276	316373.3261	305615.1814	265476.6643
4-HYDROXYBENZALDEHYDE	5357753.642	1518890.509	2405570.135	1786905.982	1755750.199	2696285.494	3250284.937	1496223.851	1612055.464	2083641.934	3532048.566	3225168.368	2120551.356	1072556.772	1517396.308	3045364.87	4192793.671	1484554.432	2181163.688	1590255.386
4-HYDROXYPHENYLACETATE	3049346.984	74935.94688	49815.51852	82803.08762	99454.10429	110310.4866	93342.7558	55673.08751	106650.3263	54655.03044	1555583.183	130533.3725	51535.40605	70087.63101	127172.4286	132048.1975	117317.3575	45616.45639	59165.04953	53994.49212
4-METHYL-2-OXO-PENTANOIC ACID	161794.3902	149279.0234	144175.3683	237382.6258	265781.3701	273957.7551	287940.4609	238613.7259	261783.482	145402.1177	239654.3823	236885.8175	173247.9306	209987.2495	263583.8827	312989.8635	277216.0068	190468.4948	180615.9148	224472.2882
5-Acetamidopentanoate	42327.69617	29404.31027	27653.10834	33083.19377	30231.42093	30338.55237	34880.6307	31283.53617	29554.92487	29075.60106	28645.72665	27434.86771	25118.43624	22350.26217	32254.22761	34924.89206	43684.18715	32771.53265	35797.63429	38262.02063
5-OXO-D-PROLINE_1	44252.02039	34165.13272	17757.90536	25262.5751	19136.40952	17844.0817	22382.94286	18533.96933	24318.74127	24497.71236	18309.02119	15690.90174	16046.30895	18212.2765	25743.52222	26489.48163	21501.39932	21462.22362	43237.61994	14592.66955
5-OXO-D-PROLINE_2	44252.02039	34165.13272	17757.90536	25262.5751	19136.40952	17844.0817	22382.94286	18533.96933	24318.74127	24497.71236	18309.02119	15690.90174	16046.30895	18212.2765	25743.52222	26489.48163	21501.39932	21462.22362	45562.70938	14592.66955
6-CARBOXYHEXANOATE	391843.7631	400201.1168	287317.1963	314799.7241	321648.4143	352177.2011	318069.7729	266765.5378	318240.3063	304824.942	258735.5876	347672.8703	267077.1846	293378.6057	351433.1557	360950.614	284072.8109	278417.9579	326625.5025	266640.1868
6-Hydroxycaproic acid_1	1063422.597	1328871.669	993335.5878	2285339.322	3263029.525	451830.5043	2870910.126	2334579.359	3119492.596	1058270.115	1807873.228	3354824.935	1330698.845	2524163.553	3079155.654	432178.8509	2514375.652	1413682.111	1617107.869	1816259.934
6-Hydroxycaproic acid_2	1063422.597	1328871.669	993335.5878	2285339.322	3263029.525	3603208.106	2870910.126	2334579.359	3119492.596	1058270.115	1807873.228	3354824.935	1330698.845	2524163.553	3079155.654	4000817.528	2514375.652	1413682.111	1617107.869	1816259.934
ADENINE	84457.6936	138450.3347	96464.19092	180428.9683	389343.7493	260337.6185	397250.2853	343580.7753	553904.0102	151771.8989	219975.1191	359632.0441	175392.5081	374187.6137	176586.5591	212173.9726	149483.557	238527.2941	90636.14237	274810.8961
ALDOPENTOSE	61143.75521	47360.30231	44588.19441	49310.71365	55411.05093	68770.95585	80407.35128	55278.37339	64646.94344	41510.36806	49576.40512	59814.03015	37113.40833	51793.19109	48025.55577	47067.96991	52470.19839	40094.50247	89682.05752	44727.19379
ALPHA-AMINOADIPATE	14590.42209	6609.406781	7910.610264	39007.21574	49878.63531	30900.42613	30123.83031	14566.30121	65617.72366	6171.942147	27406.51748	13338.76167	6356.437661	27389.64816	58918.82112	38297.1108	11308.15533	10733.38199	27221.21195	33526.25844
ALPHA-KETOGLUTARIC ACID_1	5455.956782	6907.882471	4246.293356	10470.61577	11167.11179	14627.82822	16684.53238	6726.686217	18593.47519	6395.229077	5794.139145	11207.01204	5087.203969	5553.922116	12027.92971	12881.87078	15016.46334	6553.35657	8377.786518	7314.301201
ALPHA-KETOGLUTARIC ACID_2	156543.8697	119125.012	98233.95169	83006.25236	89654.60217	81809.50633	131315.9796	71912.11422	76809.52276	146634.2675	80845.95766	66149.79761	54294.19732	74175.1523	93596.99565	93569.0157	111090.92	106479.364	81627.63929	71143.48089
ARABINOSE	52183.70046	83759.60838	19049.84229	17364.97827	13536.25237	57514.48721	62935.09072	13046.93788	11884.33195	44011.33878	19851.93193	15977.42874	15731.45036	15792.12589	12772.48699	12768.98247	11796.87059	35139.399	74540.90078	23778.56277
ASCORBATE	388391.7899	416033.6488	421511.6534	75415.15331	107174.5171	121550.9872	129203.9701	149106.9926	161474.7174	368956.1873	76918.04838	102528.0115	226699.9646	136970.5502	70740.98598	58587.32765	205573.2633	99448.69057	112312.878	99801.11425
ASCORBIC ACID-2H	27035.0521	20027.1991	21439.89967	21413.42188	15488.64211	26026.64106	33942.68862	26553.7267	7152.618539	25479.26721	23301.44445	20966.0131	17524.00173	14855.44641	24637.59853	24526.60863	20013.78406	21613.21865	40307.91625	22714.11221
ASPARAGINE	109286.6326	106130.2973	105973.5805	236308.7542	162966.7246	186904.4712	169586.6303	199872.8869	141993.1238	118353.8234	298935.7477	161710.7254	104078.7266	174323.5097	268965.8006	337108.2357	138674.6388	217113.6111	697109.4502	219975.9601
ASPARTATE	5335105.482	4222800.81	3290162.447	4673759.872	4252518.42	5134631.127	5397131.863	4513029.89	3747675.318	3235727.063	6043743.593	3525528.592	3435617.772	3673524.77	4824880.12	5001503.504	4155074.108	4538092.407	7907239.088	4582676.505
AZELAIC ACID_1	43488.77211	42094.22386	41069.35547	43041.13284	11008.45654	13003.93207	13345.27277	12691.21277	40013.3759	41889.68646	5305.806881	12238.79255	10411.62527	10873.94922	48206.31586	29944.33885	40897.05715	10561.24812	12519.14429	6415.105736
AZELAIC ACID_2	27295.38667	23030.14239	17607.49636	27213.90522	32395.41055	33773.37733	31368.74435	16137.0031	32402.39513	19806.57166	21558.26277	36700.10999	18647.66366	24185.42046	31603.41288	41683.6028	24893.28873	20396.64506	22418.5444	17487.43877
AZELAIC ACID_3	2385556.346	2161241.444	1696857.216	2279626.741	2582915.736	2563425.617	2523538.17	1865019.839	2271204.357	1918720.441	1958426.045	2412924.015	1849473.027	2110874.079	2402921.72	2810855.785	2162028.415	1942416.832	2122589.293	1782085.909
AZELAIC ACID_4	9666288.572	8495258.832	6727043.253	9368066.97	10215417.68	10241685.07	10274509.36	7265488.421	9163817.462	7715371.629	7806934.82	9669786.879	7480828.927	8321604.426	9615917.112	11095330.28	8555646.368	7586084.924	8418512.225	7271615.494
BETA-ALANINE	749951.1471	776802.4566	671977.4256	766715.3318	765169.0806	869004.3958	772731.38	667144.629	769931.4234	740918.0493	667741.3072	830888.0217	642992.1846	765219.3993	798809.4746	862397.0531	717802.4968	686481.4054	720401.6741	677732.2811
BOC-L-Tyrosine_1	56198355.33	55319681.84	52473078.77	52479710.78	48996169.99	46996891.32	50124241.91	50040118.21	48942952.87	56743622.11	47085853.31	48441913.12	55477541.42	52990402.32	50889747.67	48264686.72	50238448.39	55404859.62	53842541.71	55561869.84
BOC-L-Tyrosine_2	96786056.4	96969635.35	91104833.61	90807589.45	83615085.46	84422114.34	86133036.39	87373198.54	84690019.05	97181605.68	81805724.94	83494890.55	94845258.3	91159734.25	87927266.73	84601893.39	85734025.01	95815313.84	95090336.82	97312345.09
Caffeic Acid	86790.30035	58817.36434	42161.88153	110526.2271	36590.44923	65613.38608	59353.98996	37830.80342	38421.2103	73381.90416	50150.97303	47377.01549	40313.48562	37738.57078	52508.42339	63133.31521	65618.65025	48985.31334	54374.64562	39485.25169
CITRULLINE_1	20769.29631	43707.55048	15889.12085	9523.17741	39290.54776	47474.0502	50735.27739	32798.62556	40374.90872	31149.8269	8513.469328	33712.60202	41031.43051	42703.92281	11402.40638	11037.11953	49607.8781	18905.42743	49368.47527	7205.147694
CITRULLINE_2	144190.0033	274355.8095	145590.8091	218138.7858	283210.9582	405945.1665	353746.5379	220270.0081	335290.873	169125.9618	218623.6278	199329.9147	235213.109	265860.6832	254235.6358	248314.361	292006.8235	207428.2359	597017.6271	273180.5453
CREATINE	3709.762169	5577.537422	15571.18881	199622.485	146420.2602	7485.397466	65870.56515	12919.15373	8569.188551	16109.52289	155757.0202	42391.58078	5677.022189	12588.51481	7041.685301	33837.10226	19681.55957	140963.2791	17850.09526	7451.650674
Creatine-D3	2341272.945	2514839.171	3167160.024	2867092.317	2391645.918	3092244.995	2466467.145	3159020.758	2168591.715	3245851.607	3453416.442	2579483.624	3145455.142	2635412.125	2467035.036	2309182.652	2222728.608	3746609.202	3954651.353	3076295.192
Cystine	47258.14793	32728.60147	27783.99447	29564.75088	23038.93887	36543.10406	30273.19554	20553.66457	26036.63962	22350.833	26757.07678	30978.67172	17360.98436	21977.97873	32214.84356	41159.03701	36222.64758	19794.07526	24803.42649	18406.36023
D-(-)-3-PHOSPHOGLYCERIC ACID	1477808.439	1270315.283	1064331.302	476110.1986	444199.0821	418356.1746	521119.2136	642346.4911	481760.2812	1162912.676	450469.8235	317008.2437	828592.2213	497682.883	372865.184	337291.4238	589945.8151	635032.0769	457936.9834	539922.4043
D-(+)-CELLOBIOSE_1	574217.4683	641674.5518	346732.3156	198039.5502	77742.22529	79275.18901	89962.69171	63612.2305	91627.89188	195148.9097	31827.99318	63230.40372	55353.60879	72117.104	36745.82633	109750.826	96323.33286	68157.23667	64475.14404	32585.46838
D-(+)-CELLOBIOSE_2	658381.4043	880117.0352	733239.0884	444620.0179	394506.3365	432613.1557	482832.604	338947.3912	291870.0508	479981.9071	349220.8864	481304.0319	277614.4578	590947.5083	660219.5159	1596068.231	325640.0461	471645.8425	741197.6455	343653.3599
D-ASPARTATE	30324.35195	55181.32007	83752.54216	92272.08756	65766.17771	58714.46034	70265.40101	55304.10024	42338.58161	90600.77736	89812.96561	50222.34664	58712.17964	79068.33261	75579.77943	61176.26354	37739.01532	123821.1378	100517.6886	136675.4868
D-GLUCONATE	18060.10763	20334.15057	13473.68393	14857.71061	14582.54661	19365.1357	19113.16616	13357.84071	16744.76431	9774.688905	16294.3843	15698.40178	8824.417269	14232.79768	16382.77972	19217.75133	17111.21515	17927.11892	22899.73792	15503.43252
D-GLYCERIC ACID	129016.9268	136401.6538	146729.4766	1201456.273	380250.4913	261132.8118	406445.7345	116007.3064	662000.2351	140343.3782	1083442.194	581298.5591	243173.0103	248936.863	1154044.291	1254326.437	164527.986	1001100.727	1441780.728	1286795.505
D-SACCHARIC ACID	3815.407703	3691.12727	3675.666832	26122.09045	72829.66166	37609.93379	54951.32959	10836.87467	102224.854	3563.179045	18103.57052	59484.04048	5830.466851	22303.67667	37665.50517	90000.55171	162528.7901	6836.332044	185336.7046	10288.98241
D-TRYPTOPHAN	702807.7056	720306.7653	666585.837	750755.6733	811607.3475	737898.218	777024.9607	772152.1232	759667.3483	714180.37	730659.0263	758477.9745	768028.9724	714482.4704	839144.1399	757922.6141	731372.3947	741786.2424	878061.7674	775144.5611
Erythrulose	120525.0281	118345.8899	102941.7398	84849.06903	91400.08122	131563.9023	119818.7779	77148.09875	73789.08295	75121.68134	94619.51333	102464.3908	90248.35722	71688.95457	90926.94788	130868.5815	111795.9663	114962.0512	129036.3358	67226.63687
GLUCOSE/FRUCTOSE_1	58204.88794	25964.35116	68300.16301	56830.75806	38574.30097	22202.33709	50981.73134	25140.47083	23551.33992	39231.18798	37416.32076	37718.84804	20990.70419	47643.93593	49849.614	132419.9687	16117.401	61661.53447	51543.11899	51070.10252
GLUCOSE/FRUCTOSE_2	29397.8142	90172.2745	239452.7413	59009.90373	71958.048	40290.67018	135630.4884	44257.3232	63176.86545	91722.65624	64211.28879	57998.18605	23898.76174	141894.0983	75585.18278	174387.4467	22965.34793	144413.6518	66545.52031	101878.3091
GLUCOSE/FRUCTOSE_3	89127.24737	100588.1169	298964.7405	143016.7182	120371.3771	93698.87057	257737.8466	76128.12413	61048.01318	141630.5386	144294.0004	161213.2303	48928.98277	178286.9233	240269.128	806907.7989	84327.27509	324762.3237	169392.4945	231189.257
GLUCOSE/FRUCTOSE_4	849517.5726	825097.3799	833213.9326	221000.5433	219262.2252	178693.6104	753244.2161	203455.3749	173656.0905	233505.3528	375466.7559	301058.8716	166181.0607	448538.078	253390.4832	578571.4296	394597.1911	259839.337	86133.02848	428009.7385
GLUCOSE/FRUCTOSE_5	2616512.274	2637120.619	2427748.772	561888.9475	692149.0419	561125.5166	2395035.141	550636.8365	554921.3896	736141.9764	312109.2624	933133.3097	669324.5358	1432693.781	650793.0524	1640337.918	1430876.382	303163.7653	250231.4743	250369.136
GLUTARATE_1	29434.49419	17781.07392	17992.68616	13702.91435	13889.24275	19652.33435	17725.35722	10767.65625	13828.26332	15580.66501	15784.56251	18495.02008	5109.204635	12526.24616	19329.38507	23571.22376	19217.21891	12381.645	18252.39738	9842.626355
GLUTARATE_2	260880.6448	176896.914	162248.2057	157568.8575	124125.01	209728.3835	166383.5861	102395.4076	134975.9642	139777.683	148662.4495	192684.8281	81011.1382	115042.6028	178759.9402	247038.829	194947.8487	112390.6287	148070.04	93613.12679
GLYCERALDEHYDE	83896.65122	113360.1071	60540.30427	31174.93639	12678.67345	45157.69163	72149.59366	35052.49331	13221.12905	59638.54283	28666.60098	21822.24905	29325.4734	21677.48684	18581.81526	17999.80948	38660.69791	40104.86263	95884.8669	25659.5725
GLYCINE	1358000.694	2122766.865	946091.0544	1191283.145	1192821.075	1248306.339	1179973.572	894277.343	1161016.709	1027026.163	939808.9561	1201816.21	966652.9849	1032450.147	1326782.495	1435048.422	1031271.523	940941.4373	1323471.045	877211.5673
GLYCOLATE	474781.362	291618.8242	307190.657	331916.4809	329565.4838	449823.9015	424931.0815	319796.188	282201.0533	310164.3277	351063.9179	344572.5988	248827.242	253080.7213	422170.3066	403609.8888	361245.4615	335659.269	497632.2136	340286.1415
GUANINE	40390.57451	55203.17127	54965.88895	72840.29839	148188.4913	101649.1405	155529.044	232344.3159	215597.3409	57989.62767	92723.13229	156089.2046	75724.69362	147724.2758	74990.62223	86654.869	69978.09434	93102.81196	76307.1664	107727.193
HEXANOATE	38876.70536	134794.1424	32048.11275	125574.5073	30299.09537	31393.3805	117760.0857	117403.6107	125807.5387	38672.70882	112962.7818	111664.697	129602.7132	127542.7259	125462.2625	118760.9552	115616.4968	33639.50862	134362.7575	120766.4949
HOMOSERINE	679386.0307	632262.2553	460710.9284	1561004.367	1127063.624	1048022.291	1286607.423	714855.6636	1092645.317	572831.2813	2066416.305	932784.4852	819519.2637	1004033.077	1679878.886	1934013.677	1006597.694	1742546.815	6797923.465	1976827.965
HYPOTAURINE_1	18698.29196	28593.25209	31957.24402	80859.17854	67564.9898	56289.25011	53682.55597	17324.77677	30608.92549	29039.48236	178886.0948	61629.49175	33461.68419	55557.03769	70063.2875	63273.6636	15109.58383	279099.9532	120798.8849	199934.3199
HYPOTAURINE_2	39653.04679	38772.22707	42880.83631	77072.20447	65652.13363	70516.275	67232.1777	61278.15111	41983.84983	39165.43039	92097.06052	48434.83439	39523.82249	53872.35831	73174.15204	65355.22991	46054.71468	75497.2299	95859.51834	79184.29664
INDOLE-3-ACETATE	34377.84631	35025.32066	37865.62804	32449.71265	29551.84957	29303.84381	27252.12332	34055.60033	28484.13347	36889.24393	29283.75747	34048.21525	38107.38651	31223.60877	30358.44882	32820.60097	35528.70333	41015.56007	38054.01419	38017.0497
INOSINE	6004.797232	5114.912253	5659.252089	49771.98282	40652.94707	30141.45452	28226.96391	9783.247517	15937.63758	17570.60895	39045.63174	14868.82548	10794.36801	9274.805447	13605.22291	24878.89078	13753.18149	66325.85964	31026.71956	5061.27576
L-ARGININE	106432.9697	161043.5835	164504.0542	546200.3474	484678.2869	395436.4175	517040.0259	386617.1072	447901.0182	233339.819	478171.2761	371908.9376	312415.3065	471904.3383	517045.2414	474695.4945	251385.4487	417108.5941	1180788.069	600022.3272
L-CYSTEIC ACID	62190.32329	82449.41197	89326.23317	98188.27115	106023.0625	101507.2275	93701.69489	89736.22122	70911.92694	73256.63101	102222.4794	92074.15327	66475.80147	104498.522	116224.4874	151392.8898	76378.83801	77704.65927	69096.23119	107084.5476
L-Cysteine-S-Sulfate	95253.35798	121747.9081	93184.73624	127663.7504	144202.3756	136426.9282	159550.6914	172031.5415	92435.21672	102177.492	141547.5787	90659.10619	101480.5006	123404.339	177455.2983	124932.7088	134003.5724	143384.5619	201522.1239	192748.5385
L-GLUTAMIC ACID_1	45701.71692	54479.93575	46262.49848	238145.2295	142090.4038	129016.2941	154014.2231	75894.1996	117393.4977	52554.59881	253565.4093	118955.9012	90260.17525	122865.8275	302594.5343	295944.5232	92781.4273	222151.9512	268551.4703	335728.4934
L-GLUTAMIC ACID_2	155780.872	160930.8483	127672.9668	248280.192	285935.9394	313086.6078	362046.7769	273847.1402	355097.7344	126847.7465	237422.5154	218790.172	231960.2447	249718.3328	277627.2742	254455.3414	314258.8744	188270.1956	283636.0709	240106.8123
L-GLUTAMIC ACID_3	3661178.64	3956339.13	2979073.506	6185387.469	7653565.507	8406379.635	9890415.549	6771497.975	8685593.815	3385462.898	6207057.131	5775203.068	6223845.435	6947528.518	6993265.167	7197366.028	9051101.327	4757338.165	7089723.547	6242898.575
L-HISTIDINE	242808.907	289595.364	178695.2363	1258060.515	1414320.908	1012707.301	991796.9364	638118.6455	2000069.167	215475.8201	881931.3598	964734.8678	486897.4401	975744.6101	1538218.004	1341526.667	542144.2861	450037.5656	1583905.142	736179.9775
L-ISOLEUCINE	43652.13271	42571.73251	100156.2541	79088.71177	77106.45414	80717.26777	93560.20284	68504.76539	84206.97732	102817.3524	65759.61894	64952.65332	51563.73947	60548.71802	70614.66717	89089.35081	72406.27745	49302.3051	72405.9591	62479.32852
L-Leucine-13C6	378681.8072	386974.9672	455939.8412	321906.9448	285858.6554	301754.8199	317955.8466	357151.0769	254356.8593	466737.3397	377020.3742	305757.9804	371615.1229	306390.3966	277671.0466	284245.2887	257267.009	397374.8961	313757.3767	331479.6313
L-METHIONINE	87625.04993	85894.2853	43981.70253	169116.0001	219398.6609	219536.1266	243377.1403	187157.0298	322864.9413	76060.19022	161269.2557	227746.4061	142922.0824	199610.49	179802.3932	231768.2739	175926.937	101722.5097	182137.8521	136073.3557
L-PHENYLALANINE	746364.1302	797923.4074	678438.0619	1094205.352	1265469.596	1271187.2	1436135.016	1006768.384	1220381.279	604733.3388	983571.1542	1015776.017	829897.681	1072892.907	1161889.453	1428479.168	1206176.636	833224.9674	1211674.15	951818.7083
L-Phenylalanine-13C6	4611984.026	4851734.011	5392865.998	4144070.554	3649061.707	3692541.478	4071499.44	4342726.705	3477520.987	5024157.854	3996746.401	3666496.943	4900773.301	4237748.636	3601979.828	3616616.852	3823335.742	4897092.297	4704801.672	4156921.131
L-SERINE	389634.9935	587238.9569	740532.7873	1632646.021	1222670.894	1208793.974	1075839.125	1310730.612	1029475.548	933989.6056	1886210.991	784215.3742	715334.6966	1296645.999	1788881.943	1623818.827	433632.2466	1538716.336	7609167.407	1666808.843
L-TYROSINE	424370.0906	444046.9813	344143.1091	612897.8996	666507.3791	753473.2212	771138.6597	570550.9055	734325.6398	363907.6326	576576.4876	614360.3592	451459.7612	577774.7445	702492.98	812051.0161	603196.0901	443293.0902	664297.9706	517306.1299
L-Tyrosine-13C6	3496782.386	3698577.63	3727251.558	3312571.55	2750962.371	2979756.139	2921174.583	3302970.319	2692547.229	4013105.283	3318545.245	3046582.5	3509914.569	3101345.559	2862944.997	2748871.584	2847594.616	3640575.497	3731287.848	3231408.818
L-VALINE	54929.51445	69551.13806	39296.96474	90357.8873	134265.8394	106188.8104	144138.7482	99584.42209	96269.81737	40010.94144	108635.9854	94641.09545	63101.01077	88229.35295	110716.0135	116110.4113	85374.41074	61266.1991	18365.26221	86907.19558
LACTATE	8874974.511	6505263.887	5781677.583	4759731.986	4043097.723	4583491.759	8163713.126	3891632.483	3911676.063	8594631.539	4939716.264	3971305.328	2614168.302	3883383.636	4723955.589	4530285.474	6539352.991	4840908.222	4598922.856	3301323.069
LEUCINE	119658.8303	115465.8541	100156.2541	173387.7165	228875.5578	202930.867	248496.0173	182639.6281	212786.4605	102817.3524	191681.1697	176493.3438	111142.788	174430.0005	193793.4155	246007.196	169252.4514	127184.5575	152078.3971	164922.052
MEVALOLACTONE	11260.17057	5184.585399	3856.89163	4792.558314	9032.292524	11216.10334	11134.24465	6170.504644	10265.5576	5383.666964	7064.761876	11782.35148	4413.178616	5780.805814	10548.55114	11967.62387	9176.938814	4733.958742	6694.079118	5682.559432
Mono-(2-Ethylhexyl) Phthalate	1214105.322	1290020.962	1003728.843	1750492.809	1811778.439	1694429.977	1659630.776	1265291.805	1591826.328	984298.0231	1516100.843	1174542.339	1220954.394	1355336.013	1682584.201	1774975.439	1130118.246	1223048.811	1548592.185	1208100.759
Monobenzyl phthalate (mBzP)	26919.00254	25120.585	16556.62055	38119.73187	37146.26701	36612.62204	31498.26161	25012.29613	30621.54195	15462.44169	22108.29628	32220.95459	20016.7362	27906.54568	60257.84303	37884.57545	33592.8981	17367.95358	23994.53997	18389.98763
Monoethyl phthalate (mEP)	55454.7297	48511.95439	40233.71136	87210.22014	120897.5537	135248.8852	114762.5711	88417.15804	135329.9949	49951.55509	69299.85309	114475.3334	64315.70721	93109.51236	113875.8796	137256.4983	98176.46527	57103.50275	53578.60551	81961.50056
N-ACETYL-L-ALANINE	17912.38677	12816.49144	11984.28401	17924.19139	18391.06977	16941.34252	23732.19052	20131.34911	17508.89209	15083.43539	17440.61753	17032.60464	12478.10221	18146.32201	15987.3085	17450.03623	12572.71826	16115.24716	21623.24273	15998.1857
N-ACETYL-L-LEUCINE	54037.50386	49791.14438	40583.73364	63418.0348	63978.23079	48638.72716	69643.51144	49769.25307	43776.41251	38980.57796	59536.5306	39151.67694	50506.65036	47992.50232	50382.82256	54233.57897	64853.51101	61747.94054	78919.68138	71177.32278
N-ACETYLGLYCINE	73487.56705	60447.31925	50738.16419	86040.26778	90905.60087	104356.1904	98157.67821	75713.9064	85632.98794	56384.20592	72858.5136	94869.8854	45279.06731	70194.43085	86209.79147	111516.7592	89969.42406	63967.8008	56510.72566	71907.96175
N-ACETYLNEURAMINATE	78697.49676	75400.89989	72584.2755	98181.78797	99623.30689	124701.6101	125003.8619	84321.39314	64921.30828	78307.04776	90581.15764	70650.08378	58803.88095	67302.69631	96099.8803	89943.994	92730.09576	115563.9415	132088.6378	139434.6099
N-BOC-L-Aspartic Acid_1	12057884.67	11747422.79	11982041.61	10613874.09	9931656.079	9209358.155	10178485.91	10441441.99	9042485.293	12609693.8	10083031.21	9483829.439	12162384.08	10658988.97	9824275.612	8642270.221	9953786.036	11910449.67	12279877.93	11491923.74
N-BOC-L-Aspartic Acid_2	69332836.84	67707873.14	68070391.55	58867690.56	54671402.03	50251258.54	56173719.38	59792031.02	51010964.96	68809794.63	56407901.03	53369785.28	68173363.39	58878224.8	54033515.87	48449608.89	54651919.56	67208965.98	66857113.19	63890878.79
N-BOC-L-tert-Leucine_1	23577470.91	23815229.83	23654202.83	21326024.79	18822852.95	16941852.88	19108666.94	19503825.6	18218201.77	24458457.81	19880693.62	19897446.08	23898017.84	20201321.96	18960851.93	17660067.36	19344150.22	22757466.33	18262382.57	21929542.55
N-BOC-L-tert-Leucine_2	55444737.54	55640066.1	55985056.48	49727965.65	44455984.35	41445323.71	44266811.34	45410422.24	43231300.42	56961030.62	47085853.31	46861274.88	56117666.89	46899551.48	44995182.3	41607488.55	45355459.01	54873143.11	43871700.65	51239219.62
N-BOC-L-Tryptophan_1	65564747.89	67494283.64	62802424.98	61914265.53	57130669.25	57047143.03	58862376.04	57920451.79	57116524.47	67505343.54	57264007.46	55508295.84	65399486.32	61720621.85	60321052.26	54367118.37	53806786.78	62210830.85	62763820.55	65050614.21
N-BOC-L-Tryptophan_2	79560506.88	79562090.68	76023988.13	75279884.76	69048656.55	71787512.2	70673260.63	72105052.23	70903271.76	81745601.2	69820235.01	66758720.95	79268871.68	75120493.7	72797882.29	66202137.34	67141103.92	75822773.33	77877516.47	79283730.78
O-ACETYL-L-SERINE	189640.8291	84066.04257	125292.8311	228769.1266	152454.793	142014.9172	497870.9757	704150.1003	257295.3252	77906.01398	140099.7503	129978.4539	132372.1977	141857.4546	154120.8105	402162.1215	119705.0027	125253.5073	472827.4834	142895.6965
PHENYLPYRUVATE	10843.29839	9158.852519	5549.384765	12064.23918	13739.11698	15043.20498	13922.80977	15924.21967	15956.03658	6071.929983	13184.51175	9283.914295	13252.44984	10466.03074	11170.77414	10147.2195	13195.60294	12309.37205	13083.26451	11757.62403
PROPIONATE	30206.57814	43903.49383	58619.1366	157130.4488	124763.4975	81618.86476	86747.64649	72960.43012	55939.82329	60134.26499	344855.0095	128805.1797	79985.41213	101162.5766	154858.5319	101425.8259	24804.45809	528263.0015	253312.3217	378181.9696
PYRIDOXAMINE	74236.97939	72853.51131	74376.62688	157299.6103	162758.6497	142250.7392	175743.5471	140553.8297	168892.055	73716.83217	140730.891	163459.8731	107245.2306	143037.906	142918.6188	192606.9878	83231.38291	114734.1677	139134.0621	137368.3883
QUINATE	23504.38009	60150.8929	31004.82988	5987.670536	6483.455197	26165.49008	20232.95152	7051.123264	5940.734025	15891.23009	11385.70452	13666.5725	13165.65053	4986.909405	25131.83442	19452.15282	16710.68127	7062.026486	63818.74947	7136.234865
S-CARBOXYMETHYL-L-CYSTEINE	4824.23099	13450.95762	10399.64427	318146.0213	156632.9073	99006.20363	115326.0179	16261.83598	83041.63338	10702.16658	588908.4008	178052.7615	58290.85955	109735.1527	372642.1036	306743.7621	16018.30332	765935.2698	71727.84445	773643.9896
Salicylic Acid-D4	122732040.4	119610122.9	123952154.6	112035337.6	98370688.78	95525249.56	102745093.6	111309711.8	95719416.88	129358065.7	108440147	101346804.8	123757592.4	106589889.7	97358571.32	94310307.38	100476896.8	126548527.7	111253595	117027847.3
SARCOSINE/BETA-ALANINE	173766.7345	125682.4559	77140.50169	135709.9343	133641.5174	91549.47767	161001.8412	96786.5956	114553.713	92716.11124	95409.96354	90169.71664	120215.8908	112302.6775	153243.1149	119608.8203	122576.773	96568.83922	233520.3582	143617.5365
SUBERIC ACID	4940306.645	7777234.397	3516106.869	4331433.154	4401886.035	4605388.27	4348371.334	3308159.188	4300461.661	3814603.522	3570063.401	4439442.79	3498328.031	3886045.795	4815659.518	5318360.67	3898558.36	3483011.976	4835003.749	3256856.651
SUCCINATE_1	75358.83536	57330.3976	39941.89522	33830.77161	44655.88479	70682.4257	54707.10744	32475.38567	30247.40805	30878.77113	41097.39259	60266.89225	22672.34008	29334.84822	42086.60189	60058.43771	47178.6459	33781.59651	28910.59304	24004.83474
SUCCINATE_2	2241807.966	1708704.653	1146910.913	950677.4263	1091120.898	2369104.936	1974216.499	921252.0503	939169.6726	911019.7129	1339251.243	1812182.203	565274.9865	863450.1147	1146948.688	1915342.914	1616401.361	853754.7751	1071787.514	601766.9572
Succinic-2,2,3,3-D4 Acid	17548528.58	17193955.17	18696116.65	14643215.18	13147620.9	13591768.98	14115447.43	15071137.97	12605026.09	18914540.7	14268440.4	13946808	15896449.37	13602900.21	13262772.08	12389785.48	13052606.22	16695898.19	16792995.46	14654838.53
Sulfoacetaldehyde	15778.48456	11274.60779	22316.45364	71852.21919	65773.75207	64128.4427	23592.70146	82854.35053	67122.08707	21744.59658	89761.70327	88884.30037	47485.7832	61094.87417	86342.87971	130024.3876	35507.82444	31441.4291	17311.80923	40794.58722
THYMIDINE_1	15271.15827	29181.26358	20721.51786	49827.99666	107321.6014	88290.84807	117163.7899	76647.97219	148580.1641	29206.36251	58724.25228	96979.79357	46248.74905	103021.7612	46849.89809	62171.14462	44096.33223	42868.14345	39457.07387	65510.70301
THYMIDINE_2	18694.75938	41962.69527	38322.30215	64800.96441	151737.2576	101712.9855	154532.2044	101949.627	220286.8203	29803.12553	81001.46794	138061.1058	56336.2139	147308.9914	67349.8763	86642.87795	59532.98317	71423.41745	63191.30397	92844.85973
Tryptophan-2,3,3-D3	76330716.34	78921322.17	71685662.72	68302245.31	66305627.73	57142859.71	66256181.84	71711035.55	58692152.74	86419884.25	66871423.99	62946593.43	81936061.17	65273618.18	62678878.4	57140950.94	65075223.8	76460833.13	75778392.04	71271013.3
UROCANATE	113181.8526	123909.0038	67912.33642	71830.34497	55401.29747	119193.3156	64345.32264	51418.08381	81023.46746	114219.2485	71218.51987	37269.83347	63486.33631	51990.52729	138158.4042	127992.0606	64706.5493	54957.46172	288191.5213	47581.39515
Vanillin	48073.67004	44256.0866	41137.34355	67521.4657	53366.10859	47988.87509	51675.95464	44016.41905	83232.43432	46359.76007	48178.63749	62201.24623	45720.27439	48920.22167	65979.50377	69727.46864	60932.6353	38204.09251	63442.68032	51554.15192
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	rt	mz
(R)-MALATE	1.07	154.9961
(S)-LACTATE	1.25	201.0376
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	10.53	237.1105
1-Methylxanthine	0.76	165.0408
2-AMINOETHYL DIHYDROGEN PHOSPHATE	0.72	161.9931
2-DEOXY-D-GLUCOSE_1	0.81	181.0715
2-DEOXY-D-GLUCOSE_2	0.86	209.0664
2-DEOXY-D-GLUCOSE_3	0.72	181.0714
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID	6.76	149.0255
2-METHYLGLUTARIC ACID_1	7.13	167.0323
2-METHYLGLUTARIC ACID_2	7.13	145.0506
2-Oxoadipate	2.38	159.0297
2,4-Dinitrophenol	11.11	183.0041
2,5-DIHYDROXYBENZOATE	8.23	153.0182
2,5-DIMETHYLPYRAZINE	10.53	215.1285
2,6-DIHYDROXYPYRIDINE	1.84	128.0352
2'-DEOXYGUANOSINE	6.36	266.089
3-(2-HYDROXYPHENYL)PROPANOATE	9.35	165.0553
3-(4-HYDROXYPHENYL)LACTATE	6.24	227.0535
3-HYDROXY-3-METHYLGLUTARATE	3.02	161.0455
3-HYDROXYBENZOATE	10.1	137.0243
3-HYDROXYPHENYLACETATE	8.47	151.0398
3-methyladipic acid	7.97	159.0661
3-SULFINO-L-ALANINE	0.76	152.0021
3-tert-Butyladipic acid	9.95	201.1129
3,4-DIHYDROXY-L-PHENYLALANINE	2.45	196.0597
3',5'-CYCLIC AMP	6.14	374.0537
4-HYDROXYBENZALDEHYDE	8.54	121.0294
4-HYDROXYPHENYLACETATE	7.56	151.0398
4-METHYL-2-OXO-PENTANOIC ACID	7.52	129.0557
5-Acetamidopentanoate	7.12	158.0822
5-OXO-D-PROLINE_1	1.82	150.017
5-OXO-D-PROLINE_2	1.89	150.0169
6-CARBOXYHEXANOATE	7.96	181.0481
6-Hydroxycaproic acid_1	7.91	131.0712
6-Hydroxycaproic acid_2	7.85	131.0712
ADENINE	1.49	134.0471
ALDOPENTOSE	0.89	149.0461
ALPHA-AMINOADIPATE	0.75	160.0614
ALPHA-KETOGLUTARIC ACID_1	1.36	166.9955
ALPHA-KETOGLUTARIC ACID_2	1.25	145.0148
ARABINOSE	0.8	195.0517
ASCORBATE	0.86	193.0359
ASCORBIC ACID-2H	0.94	173.0074
ASPARAGINE	0.7	131.0461
ASPARTATE	0.69	132.0301
AZELAIC ACID_1	9.2	223.073
AZELAIC ACID_2	9.33	397.1839
AZELAIC ACID_3	9.33	209.0792
AZELAIC ACID_4	9.33	187.0973
BETA-ALANINE	9.95	223.0948
BOC-L-Tyrosine_1	10.1	280.1185
BOC-L-Tyrosine_2	10.1	206.0455
Caffeic Acid	9.34	179.0346
CITRULLINE_1	0.78	210.0648
CITRULLINE_2	0.78	174.0857
CREATINE	0.9	130.0619
Creatine-D3	0.9	133.0809
Cystine	4.7	221.004
D-(-)-3-PHOSPHOGLYCERIC ACID	0.76	202.9981
D-(+)-CELLOBIOSE_1	0.83	377.0853
D-(+)-CELLOBIOSE_2	0.89	387.1139
D-ASPARTATE	0.72	154.0133
D-GLUCONATE	0.81	177.0402
D-GLYCERIC ACID	0.76	105.017
D-SACCHARIC ACID	0.79	231.0104
D-TRYPTOPHAN	7.7	203.0827
Erythrulose	1.12	119.0348
GLUCOSE/FRUCTOSE_1	0.74	161.0455
GLUCOSE/FRUCTOSE_2	0.71	225.0615
GLUCOSE/FRUCTOSE_3	0.73	179.0559
GLUCOSE/FRUCTOSE_4	0.76	217.0308
GLUCOSE/FRUCTOSE_5	0.74	215.0325
GLUTARATE_1	4.7	153.0174
GLUTARATE_2	4.68	131.0348
GLYCERALDEHYDE	0.77	135.0303
GLYCINE	8.67	195.0635
GLYCOLATE	0.9	75.0081
GUANINE	1.48	150.0413
HEXANOATE	12.23	231.1599
HOMOSERINE	0.73	118.0509
HYPOTAURINE_1	0.78	108.0119
HYPOTAURINE_2	0.69	239.0161
INDOLE-3-ACETATE	9.24	174.0564
INOSINE	6.04	267.073
L-ARGININE	0.71	173.1041
L-CYSTEIC ACID	0.74	167.9966
L-Cysteine-S-Sulfate	0.79	199.9688
L-GLUTAMIC ACID_1	0.76	168.0293
L-GLUTAMIC ACID_2	0.73	128.0352
L-GLUTAMIC ACID_3	0.76	146.0458
L-HISTIDINE	0.7	154.0621
L-ISOLEUCINE	2.2	130.0871
L-Leucine-13C6	2.47	136.1073
L-METHIONINE	1.41	148.0435
L-PHENYLALANINE	6.14	164.0716
L-Phenylalanine-13C6	6.15	170.0917
L-SERINE	0.7	104.035
L-TYROSINE	3.3	180.0664
L-Tyrosine-13C6	3.3	186.0863
L-VALINE	1.12	116.0714
LACTATE	1.24	89.0237
LEUCINE	2.47	130.0871
MEVALOLACTONE	2.27	147.0661
Mono-(2-Ethylhexyl) Phthalate	13.6	277.144
Monobenzyl phthalate (mBzP)	11.85	255.0657
Monoethyl phthalate (mEP)	9.95	193.0498
N-ACETYL-L-ALANINE	2.24	130.0508
N-ACETYL-L-LEUCINE	8.3	172.0978
N-ACETYLGLYCINE	1.25	116.0351
N-ACETYLNEURAMINATE	0.83	308.0985
N-BOC-L-Aspartic Acid_1	8.62	158.0093
N-BOC-L-Aspartic Acid_2	8.61	232.0823
N-BOC-L-tert-Leucine_1	10.97	230.1394
N-BOC-L-tert-Leucine_2	10.97	156.0665
N-BOC-L-Tryptophan_1	11.53	303.1345
N-BOC-L-Tryptophan_2	11.53	229.0615
O-ACETYL-L-SERINE	0.94	146.0458
PHENYLPYRUVATE	8.53	163.0399
PROPIONATE	0.76	109.0068
PYRIDOXAMINE	0.67	213.0855
QUINATE	0.84	191.0555
S-CARBOXYMETHYL-L-CYSTEINE	0.77	178.018
Salicylic Acid-D4	10.05	141.0493
SARCOSINE/BETA-ALANINE	0.72	88.0399
SUBERIC ACID	8.67	173.0817
SUCCINATE_1	2.31	139.001
SUCCINATE_2	2.3	117.0199
Succinic-2,2,3,3-D4 Acid	2.26	121.0443
Sulfoacetaldehyde	0.69	122.9756
THYMIDINE_1	6.65	241.0832
THYMIDINE_2	6.63	287.0883
Tryptophan-2,3,3-D3	7.69	206.1011
UROCANATE	1.96	137.0354
Vanillin	9.14	151.0398
METABOLITES_END
#END