#METABOLOMICS WORKBENCH geyong725_20250925_131136 DATATRACK_ID:6490 STUDY_ID:ST004242 ANALYSIS_ID:AN007061 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                      	POSITIVE
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_AN007061_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
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	450283.6194	435522.1496	444009.3453	612108.6208	664208.9323	567845.635	675013.3786	559695.3352	529691.8276	412926.9788	710559.7633	497639.3896	511353.3594	546799.5137	610419.5028	583896.0249	424529.6144	577517.8053	420205.0455	676144.894
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE	106158.0342	20298.59037	30919.5362	15513.63541	23752.02563	29299.12568	39597.62296	19202.56907	16613.3291	23508.3398	49924.83376	25403.19219	5270.750218	15731.10007	18181.04277	33447.84815	75583.94153	5739.729483	14931.30629	8514.980336
2-AMINO-2-METHYLPROPANOATE_1	118971.1748	30911.72011	43614.12221	26888.17032	24715.65364	37734.33694	39344.298	23114.01812	23110.35404	38936.32699	48072.19449	28470.9471	32948.87576	28863.4519	25340.99528	40574.53416	47891.19152	32491.13332	26252.23728	26590.21272
2-AMINO-2-METHYLPROPANOATE_2	521068.8245	182206.7735	249717.1015	140303.7128	150564.5938	222358.6991	262268.7152	156314.3184	145587.3708	222287.4283	201464.4486	190324.5862	204699.0402	154006.9212	145244.4147	190733.5657	370660.3743	139067.6028	125243.5118	132783.7662
2-AMINO-2-METHYLPROPANOATE_3	3374404.514	285606.4395	1255181.145	318588.3689	386429.8345	1396682.092	1426044.133	272814.0194	148569.2862	1012631.586	2459434.62	1125347.407	221160.902	206837.8857	114804.2004	2067043.938	1247334.952	171228.1196	155553.9157	178741.5986
2-AMINOPHENOL	64740.80284	54333.15698	69535.05796	38695.57589	30838.36783	34111.04949	38721.81912	41808.98943	15417.79969	61820.67053	48452.53644	28533.18535	53802.94197	38443.54473	31952.71846	28266.14571	29936.853	57889.9335	45110.30174	48927.47558
2-DEOXY-D-GLUCOSE	136353.8955	76610.94179	139132.6952	99773.16003	102730.5906	86002.83598	100472.6747	110859.6792	107497.6012	109201.6825	81183.21614	106731.5762	157917.7474	145309.9019	126272.0833	111508.7423	68345.2358	150174.065	28294.6364	141469.0641
2-Hydroxyphenylalanine	2754869.672	2687125.525	2303830.483	2853596.552	3248138.403	3051828.588	3578246.359	2753023.048	3356718.173	2331908.683	3182195.957	2528798.088	2685975.293	2765079.085	3161083.787	3277676.133	3192580.196	2547109.264	3464268.177	2780384.722
2-METHYLGLUTARIC ACID	3759261.016	3528896.274	3807839.155	2617445.835	2169985.643	2101845.638	2373094.765	2449213.494	2181710.991	4104646.931	2969295.545	2023374.203	3509735.411	2478340.101	2064669.021	1785112.823	2461260.446	3254930.502	3146423.524	2855871.64
3-HYDROXY-3-METHYLGLUTARATE	78402.48254	34937.04923	47793.1155	31139.25447	23045.07452	39169.08547	37562.42147	22216.97334	26176.70895	40561.71829	41082.06486	31754.69509	25563.144	25673.08834	32044.99635	43768.92196	54593.08939	36059.56457	38409.02077	23902.78061
3-METHYGLUTARIC ACID_1	51051.3032	77129.98878	36331.9933	32388.9719	31526.90641	30379.1338	28126.7923	23121.47735	34635.44841	30026.06804	23368.76111	29921.22691	25400.46927	26282.69339	35147.02027	45667.62512	28051.87445	26380.91797	37660.13047	19415.90107
3-METHYGLUTARIC ACID_2	111424.7658	165342.7435	89737.36886	68299.79436	63491.15093	62595.76324	68027.36363	54987.62741	80756.46908	79189.25431	47579.73782	62914.12124	60774.49643	50896.33121	90161.42703	94744.32941	61810.13824	57433.38238	115544.9719	52516.38182
3-Methylimidazoleacetic acid	65308.73807	34972.04468	33920.64873	30489.24276	34610.90493	37218.03615	42526.88868	29031.73236	26783.29597	34711.21375	27613.94744	25711.41249	34810.29913	26289.27785	37955.95353	47306.29925	73985.23227	34663.35834	46930.13829	31795.67605
4-AMINOBENZOATE	39775.82617	37524.66956	27712.53357	48128.84999	15998.49813	16072.21948	16666.11003	20146.61033	14568.75802	30188.27513	17921.65125	14962.87623	26287.12855	17996.51163	16616.70506	16005.78245	13085.17592	22082.88303	14990.51333	34769.78866
4-GUANIDINOBUTANOATE	140986.1666	147632.5188	75720.52781	110664.3209	105142.9658	82136.50083	110640.5409	75064.17638	112022.8461	87816.25872	72596.02559	93439.79494	67214.35396	96162.97592	94005.99007	87975.85075	97102.63762	84738.92613	106374.0154	81491.47827
4-HYDROXY-L-PROLINE	89168.84478	89533.74134	173367.7422	96541.61512	103230.2211	79910.34077	152835.5726	105906.2601	78670.5928	79759.35964	94139.93454	70817.0066	95540.8835	113688.1884	105162.3494	105497.9636	120303.1313	84886.46023	41499.89595	96798.22462
4-HYDROXYPROLINE	278063.0083	50309.21212	100279.5118	64845.21948	55314.70393	105490.0769	118592.2883	56547.09773	50023.36598	89021.83561	143963.1711	73269.01619	48365.11952	45613.56111	48735.41262	102403.4883	138692.5762	61666.56377	46808.58087	55137.76954
5-AMINOLEVULINIC ACID	98521.24851	89934.87662	80816.84912	69231.61465	76533.75571	85406.49422	81434.65139	98130.95209	99835.73947	81854.70838	81255.63367	77394.10529	76520.33784	71996.23474	89199.45231	79820.73385	99772.71062	78466.06783	83197.5843	79165.8912
5-Hydroxymethyl-2-furaldehyde	204517.8595	210606.7689	180523.2808	67962.17909	65664.39991	74855.93592	75093.01912	70866.39822	64592.88646	122602.9987	70851.68148	73633.67365	69166.2721	100193.6624	94670.42134	159816.2187	70915.01311	99750.95784	106618.0788	77349.48375
5-OXO-D-PROLINE_1	532178.8115	411127.4169	236590.3396	204290.6979	153973.0124	134943.44	190193.9457	165114.925	159173.7068	321706.0968	170347.3715	129496.5315	205991.3425	160142.5669	250381.9191	185076.3452	192264.0906	197595.701	553771.3489	130599.4066
5-OXO-D-PROLINE_2	2760845.013	2032551.222	1217181.757	1049183.987	808736.6172	776612.302	1031946.229	807181.339	867177.261	1633440.278	993354.5584	696745.0949	977043.0372	807629.3772	1269756.551	968113.3144	1020571.282	952576.0963	2554407.632	677342.7138
ADENINE_1	57526.85802	97067.20635	63210.78663	80882.60156	155623.5188	94116.26143	164001.461	97459.27914	226619.1764	81805.26243	89739.96028	124024.8795	99854.31252	154564.6979	79608.68126	73049.62755	59769.45687	102734.2309	66028.80446	139264.7383
ADENINE_2	303897.3601	527946.9225	417484.1141	501984.9634	1007234.568	657466.5623	1082870.137	896937.564	1498234.511	539777.6329	665464.4033	914390.4414	620074.5102	1036429.386	490142.6337	501420.1729	458897.2387	763643.3792	606754.8295	941301.0183
ALANINE/SARCOSINE	2332676.204	2217577.669	2226406.419	2589088.91	3051706.797	2811223.143	3212214.202	2679953	2385252.406	2216261.032	3394595.577	2282550.793	2080364.097	2678228.315	2662618.41	2718761.312	2051677.436	2721396.6	598254.6376	3188766.459
ALDO/KETO-HEXOSE	707505.7863	1189180.007	1851166.835	377079.2996	384663.7715	214436.5414	1076583.253	317759.3597	243701.31	498873.4864	287544.159	535670.4814	398628.984	881255.8866	474960.4333	1385376.848	379367.7613	654449.4138	336338.352	490327.0695
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_1	35378.73298	28785.726	29931.75456	27427.64703	30782.99826	31546.84161	32333.77685	28032.6465	29047.27071	28696.09081	23874.0345	25826.96726	17891.88159	29033.74042	26044.7777	27075.9984	25046.7362	24081.24063	24169.87677	24039.31953
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_2	115607.5073	132055.9808	106422.4304	45074.16228	40165.08926	39538.45736	51627.96412	45579.87807	35233.49022	91719.91796	41338.27667	44729.3083	51703.70362	50963.98676	60168.43892	106355.5255	48228.27139	62333.31869	52267.50699	43544.35202
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_3	46920.61076	33445.47883	32769.57598	34554.80723	50818.70005	38737.66834	69196.54184	38640.84125	39357.40937	25132.52264	51482.76592	37149.06434	34193.5452	40766.64041	37529.25267	48423.70482	48732.01426	35978.04643	33873.39004	38710.46309
ALPHA-D-GLUCOSE	22084.25679	23955.22889	27117.11622	27107.57406	26685.09612	26222.01747	50126.56698	15071.44462	39754.90601	20980.90834	17687.78533	24812.6183	32491.3612	27864.33641	23568.36723	35830.27059	31171.59217	18393.79245	13905.78478	15783.97396
ASPARTATE	5809969.341	5646964.842	5543813.326	5741125.636	6504408.674	5486727.524	6616107.947	5303671.459	4300583.184	5892637.4	6925488.185	4566255.551	4507231.572	5543669.24	6540494.9	5511281.159	4253938.872	6178883.166	1252289.433	7216426.946
BETAINE	72565.70683	90730.61761	57727.41511	2543970.815	574852.7237	474450.4885	579529.1263	588814.2987	30111.44062	88306.39679	817064.7414	510265.9503	753311.0445	814203.8238	505426.1048	677751.1927	44179.6125	1138377.1	25049.87648	1021963.351
BOC-D-Phenylalanine	80059526.9	76104963.67	79701226.73	58340212.49	50105934.37	52862989.17	51733353.89	54145969.8	51462933.32	82640405.4	62814602.2	49846421.45	69206706.14	53917470.26	51666648.2	45956025	53987589.95	71193669.54	71586818.42	62224310.19
BOC-L-Tyrosine	51504093.04	53933632.19	58270141.16	41336532.47	36998752.86	40264402.38	35693370.23	42584552.76	36217920.54	61729661.57	49368351.42	34620296.13	49778245.44	38619087.69	37053858.81	32572340.53	38640863.87	52663810.34	51961771.62	46126478.7
CAFFEINE	42607.10477	32683.12523	40373.89889	136545.0577	28676.24673	29102.25333	42911.7037	35968.58078	29023.29203	38081.4655	31524.5839	27428.40244	39481.534	29213.61229	45381.27664	28488.82395	37081.18432	35524.21441	42890.81505	28595.13161
CARNOSINE	65301.08304	62369.8608	49320.19525	152989.5021	166050.7234	103128.227	144400.5623	96054.56806	158893.8995	59382.54023	111384.3193	114947.9026	75738.60995	89348.58112	99659.14214	144535.4912	79288.33502	92452.43527	62809.35769	99327.13526
CELLOBIOSE	1002665.392	995494.1646	774174.2641	250085.5429	231813.5925	234230.7191	304937.1146	192385.703	192206.2029	411688.3242	225988.5163	292243.1164	221722.6405	345510.9644	422131.6699	879144.4971	219496.4731	303483.9926	246218.9857	232103.4927
CHOLINE	3239640.022	2719949.016	2098249.013	3786878.877	4909009.628	3448203.052	5399421.25	3433168.887	6007390.783	2011593.837	3450328.261	4088303.182	3865132.673	4013722.148	3888922.292	4218475.875	3856731.704	2617875.467	4385335.883	2761407.973
CITRULLINE_1	40611.08942	61504.91224	27429.23157	22004.41826	21185.50449	21464.21544	36880.68086	26752.45478	31740.69284	39213.46316	25983.01253	15096.66139	31525.92873	26570.88812	19182.57844	16830.28242	29610.65656	26145.41132	54542.91653	24356.55596
CITRULLINE_2	128743.5773	166904.8036	109907.8844	169938.922	188356.9952	156764.5088	221022.956	156478.9447	215184.0356	119608.4588	227780.0697	149805.3263	233678.2472	166089	190271.9566	203625.8921	178350.8463	169277.1102	392728.2527	216409.6571
CITRULLINE_3	301205.5897	445115.0549	246123.1349	456653.676	474513.7829	405773.3999	565272.6395	432859.4032	553112.681	300859.9458	544988.1975	376369.0818	565202.7471	454590.7233	502126.1174	523932.4365	412246.7908	465496.95	1080051.78	576356.6082
CREATINE_1	217787.6116	162478.894	486756.4231	281537.4124	235558.6315	58502.68857	578770.0143	70578.34883	91604.04704	125618.7424	155527.2373	95042.40843	53965.27336	252440.0466	63474.14238	61093.43177	186386.6199	106779.5993	97256.44584	49186.70726
CREATINE_2	241922.3243	158824.1929	369100.6045	3875121.157	3137495.108	107385.5948	1051536.572	150856.2631	138982.7589	474276.1946	2519174.847	767563.2909	169255.6267	201849.7555	122943.3693	539694.8563	362452.3341	2574832.58	273990.2254	212244.7477
Creatine-D3_1	6119920.173	6013206.368	6234333.488	4161902.153	3896321.213	3562462.949	4115544.886	4327370.22	4381343.835	6083696.503	3990577.775	3999772.334	6386918.245	4667118.827	4122421.905	3825577.317	3335039.26	5184178.007	786805.0205	5085634.163
Creatine-D3_2	81754598.32	76976869.96	83903400.38	54235875.93	45294437.36	42477667.62	46533578.97	54049624.66	43884487.66	86221012.22	58790541.75	45593313.82	73920119.68	53637621.8	47839489.07	40070428.82	50424957.11	72290832.25	58986646.33	62637075.1
CREATININE	111546.0693	80045.35246	248601.6881	214758.8196	208593.8898	33887.33878	337429.6865	39220.5003	63819.64129	74335.09645	121657.8852	78994.975	33875.08217	159217.3423	31471.15692	63753.82473	69212.82111	114551.121	7211.389636	34004.86318
CYTOSINE	396732.2526	505341.7765	210570.7329	220397.1485	440930.1574	236707.6275	510668.3276	326246.0811	875899.188	327112.111	578641.6535	377512.2404	311655.2041	456336.707	194784.702	184960.0463	334801.4666	307781.9838	113539.1071	400790.7447
D-MANNOSAMINE	2880621.819	472125.7461	1154942.648	119813.9564	162876.0914	379017.1756	814789.8298	145679.789	182475.2718	667301.6775	1011892.31	267686.1548	195376.6675	238800.2967	128719.3892	661765.5175	655998.1161	97002.75572	92001.98827	96599.44445
D-SORBITOL_1	165572.9019	208761.253	223110.0013	87242.76827	68376.27214	60828.16369	155493.3957	66946.15956	79724.39466	231645.5119	47708.06226	79700.97093	131339.6725	78996.49096	76866.07606	75419.12172	87143.552	118756.7669	67134.97631	104329.8388
D-SORBITOL_2	50569.02787	52863.37993	64616.35728	21546.75534	23854.46437	16255.69338	44002.06593	22806.84647	18145.3293	69938.99013	19954.12191	23728.63573	30300.54899	22968.14162	28256.73569	12337.76761	30492.23334	37253.66238	24813.9826	34207.54635
DL-5-HYDROXYLYSINE	864393.4113	130643.0905	278146.7959	58008.47582	57575.54368	277642.5417	318211.0131	69030.66197	71896.02828	175846.6029	248427.0187	173545.7701	109963.6864	59622.9245	44134.93903	224705.8168	388713.8343	51290.37596	22325.98219	44964.04967
FORMATE	547085.1274	497197.7358	495530.775	501908.1144	557841.7205	566432.6157	603600.6109	522590.4004	380673.0479	509608.6073	630792.2642	406864.2175	395533.7001	470362.716	577381.4989	509003.8334	366429.3685	563941.4453	215830.111	619151.5941
Formylkynurenine	1042768.898	916455.4743	1082048.357	720999.926	658402.4435	698439.9103	663139.0866	729932.5732	663097.227	987069.2913	806208.1207	606852.3553	917293.5017	729562.9536	638188.0896	592045.3901	693438.0023	855333.84	862487.1138	795734.6873
Fucose	139683.3357	122126.7761	95912.29029	125798.665	122522.6391	105040.5587	101827.8887	95025.13075	97336.62999	109045.8478	97860.95069	116354.8781	93812.42961	83873.72764	103914.6549	133084.127	93402.26901	111021.73	113099.6975	104687.5592
GLU-THR	89210.16214	90345.10075	73134.44949	122550.2676	136207.1419	112592.5272	139853.1105	106330.6235	126564.8066	67562.37497	111805.7593	102313.0429	84028.32602	106521.38	128827.7212	126036.8173	130142.4067	82336.09026	130970.7831	107860.6629
GLUTARATE_1	93586.72652	69137.44954	76363.22901	50599.38488	40109.72852	52833.62749	54965.08423	44593.08177	43349.34255	75866.05396	59381.47211	46493.46411	50380.13524	41302.04008	45109.28807	58904.99168	60350.77906	61109.07748	58285.98826	39461.80072
GLUTARATE_2	70039.77029	56705.78332	55331.70559	33493.42091	27210.61963	37574.86612	38498.46015	27564.58599	32146.41989	40967.21081	32760.47194	38029.76331	25521.8455	25483.52016	39297.06225	41759.16489	38141.24162	31535.4565	40587.71197	26406.77419
Glycerophosphocholine	126396.7998	102024.9278	75592.02618	285503.9213	172354.7561	128713.3165	202930.2558	178310.055	199120.3058	128771.6569	204035.7829	140617.7301	138981.4084	159667.9974	168399.5133	160097.0266	177333.8357	157646.6364	190461.3583	161471.7662
GLYCINE	391378.6256	340318.3426	359495.3828	354580.2035	381450.2477	381743.4638	408550.7569	396174.9143	240297.4207	389560.6453	532904.5215	327772.201	251248.2753	373114.8426	435276.0075	436128.4254	206257.0162	546359.4226	537191.8899	505864.0402
GLYCOLALDEHYDE DIMER	12951458.67	5672472.328	5930345.566	310260.6953	55631.00283	69298.67827	105006.1083	4343775.107	51640.63231	7048107.283	1533725.858	51073.61247	689276.3038	79033.00244	77249.8139	64888.76722	50860.4483	220213.3192	152904.2034	131851.5026
GUANIDINOACETATE	230947.9221	224819.8285	226298.9639	149272.1054	124174.5514	123244.2156	165884.0879	211359.1759	160421.2443	216877.265	171137.9394	118399.0753	349885.6875	161619.9346	115256.1752	95422.58802	187803.1233	226873.2723	135076.3101	177056.195
GUANINE	199853.4598	268666.1571	224396.519	263371.0775	494911.1956	305652.078	512716.5668	708994.8211	753266.6482	245106.9181	305067.0195	433714.1916	323067.2785	506095.5283	226815.4813	240485.7639	211529.3054	328031.2298	215432.3433	437308.797
HOMOSERINE_1	462925.2454	390847.8791	236518.9845	148143.6836	160925.9959	143572.1129	214094.2539	178310.2837	241607.0547	208657.7943	141818.5846	121429.1001	233920.3409	160437.2875	132720.1925	128556.7791	257846.9713	134019.0127	548111.3667	157323.5891
HOMOSERINE_2	3665852.458	3614820.837	3217300.305	4500674.986	5147924.689	4505061.085	5417567.621	4509112.124	3963921.442	3348305.796	5330483.457	3866371.183	3527288.066	4471293.66	4820434.445	4774641.956	3518014.282	4476702.054	1661728.369	5305149.5
HYPOXANTHINE_1	46947.88063	52827.44973	82591.44127	115484.6402	99091.9656	38204.17032	148422.5172	48456.90207	84180.06358	62137.61578	62891.98178	56648.9149	42820.94888	82556.52049	44094.2211	45183.22871	56817.23178	63224.37767	47365.64891	40855.67234
HYPOXANTHINE_2	69512.54094	59303.97164	95540.13841	126893.3783	114061.2477	40857.57808	172460.1605	55929.83021	91575.27917	79519.57647	57875.1485	61019.4947	48815.21998	104224.9268	55066.41517	48548.20999	56550.82649	66686.89749	59781.54871	46343.01904
INDOLE-3-ACETALDEHYDE	135826.7493	120572.9551	113713.3576	69154.1789	72479.26417	72743.60435	79895.55737	67869.32709	94908.94101	105749.7649	69022.86825	51852.63254	110082.3237	73798.84903	77482.92948	87214.91718	98904.56131	110711.3712	96038.90169	106763.6732
ISOLEUCINE	6553125.178	6206018.071	5038857.76	7247601.164	8793425.568	8296990.924	10047022.73	7410935.172	9517117.805	4880242.071	7868505.216	6711728.296	5972303.709	7195077.772	7677367.727	8143085.132	7985527.767	5950633.18	9603122.029	7261853.537
L-ARGININE_1	3789.618208	37782.59473	6924.26704	114941.4873	120456.2165	38707.0198	97126.34927	51845.07845	394141.4101	7442.766125	108810.0655	52289.21376	57039.95146	114948.8925	148475.1004	61864.60126	43320.86241	33361.58479	28216.76953	75537.06689
L-ARGININE_2	192591.1009	428593.7942	137851.0563	605500.8392	950345.0093	414196.0713	533090.5723	544872.2429	1671077.119	145121.7707	225775.6779	411995.1605	587245.5901	848320.0914	1005676.194	434486.7536	211213.0573	176860.4202	152121.6536	432512.8553
L-ARGININE_3	1686515.721	2825604.459	1732223.37	4074482.115	5306136.417	3819543.734	4107454.427	4926558.337	8509335.233	1873530.147	3527597.414	5045928.381	3758119.335	4955478.965	4690550.115	6327628.72	1798027.736	2895633.911	2773861.022	4333310.183
L-ASPARAGINE_1	91432.55968	86379.85387	41425.86217	45862.96828	54380.8691	44857.91536	69666.62159	48616.9592	101029.3551	57091.20923	40614.46337	47223.25087	75302.60123	44105.72812	54807.60965	59581.13607	80329.47736	27356.92849	84265.10565	41285.28645
L-ASPARAGINE_2	311256.7321	308577.6983	296046.546	338569.0968	404628.5739	349295.384	380817.8156	335358.7423	282274.081	351835.6896	422436.7518	288493.8851	258906.0024	347803.9727	440214.6644	419251.4589	233215.3251	406973.962	302541.6259	471334.6624
L-ASPARAGINE_3	613095.2167	599931.6707	604469.2501	635248.0816	710661.7479	824504.98	730348.0409	694955.5455	468838.5879	655018.4121	873692.1736	594782.0882	472672.9119	594485.6208	740270.3648	697066.6525	448167.8586	708191.9789	148663.9759	782772.2604
L-ASPARTATE	895115.5084	633430.196	361021.5816	272100.1898	220373.718	223740.9425	350080.4564	222448.2106	543184.7788	340601.8753	200951.8996	176531.801	407988.1256	216827.8232	262003.1527	186699.208	484808.3319	226211.8713	1018831.228	256730.7941
L-CARNITINE	260459.7412	228964.9477	136362.0558	328604.5284	202656.1399	57123.93044	220643.2587	61182.84585	74958.99947	181552.4309	131403.1177	109779.8054	77287.93808	117229.2566	71046.58152	78044.71868	134901.9329	145751.3904	209124.5265	58043.28382
L-CYSTINE	131843.2727	112732.3555	172632.5361	166711.2433	167057.9582	192568.8815	151079.9494	179253.6702	85479.66925	154836.2581	287986.1597	119415.0722	108060.502	132262.2129	177916.1898	151689.1836	90580.2353	226946.5512	204677.9481	224352.8475
L-GLUTAMIC ACID_1	19246.62422	23263.17273	22553.71842	40285.13978	44061.84771	36180.73514	38055.04025	39871.1499	31429.18003	21452.51203	40415.07762	38198.46881	29813.03446	32853.21825	43314.07047	43413.30132	28861.4617	47636.84317	33987.12443	40714.36083
L-GLUTAMIC ACID_2	490514.2622	490388.5268	424929.2114	356538.0864	459714.221	478585.7078	682840.1651	497725.3047	598871.963	443179.9625	335067.1574	348438.9947	489410.4486	481688.9238	387266.9981	295276.1951	596393.4955	339759.5221	547343.3814	325929.8367
L-GLUTAMIC ACID_3	708823.0665	765463.8291	773650.1992	1930436.961	2157242.796	1811671.901	2193624.577	1646972.15	1921661.928	775595.797	2446451.469	1542778.248	1434996.449	1740847.344	2148829.493	2112715.64	1420716.945	1814336.299	1771957.558	2259559.937
L-GLUTAMIC ACID_4	3537265.671	3871802.019	3784342.242	10651730.59	11779871.99	10215070.37	12074053.63	9078589.476	10398332.42	4053578.249	12955511.7	8761401.723	7659693.325	9514847.692	12612228.94	11448693.95	7806974.873	9801058.837	9642585.163	12073373.62
L-HISTIDINE_1	256484.4343	292881.1763	213582.1069	318125.7829	367370.6809	321477.655	404882.4849	281758.1454	454453.5281	223497.3581	257409.5472	286774.3947	282813.8298	308094.762	358234.1356	366485.9459	307854.4402	240938.1704	391013.5815	284654.0008
L-HISTIDINE_2	1056824.844	1114438.485	984688.1507	1774360.385	2020878.808	1702148.689	2021745.098	1616681.871	1679227.315	1115028.455	2097708.713	1411472.256	1248769.817	1551290.653	2127702.913	2088533.384	1278647.362	1775765.165	2739002.008	2062468.901
L-ISOLEUCINE	90801.60078	91138.54382	69435.01481	96622.47137	125129.9277	117584.0244	146311.0137	104834.766	143665.0692	60956.70687	91619.14547	91894.89689	80893.64413	98588.07412	108480.8801	115046.9485	114383.99	80485.71703	150341.4254	107266.7671
L-Leucine 13C6	54894235.87	50072332.89	51966880.7	32736970.16	30362205.26	25963303.86	31815571.98	33142728.85	29344446.57	54281999.39	34940622.47	28240634.68	46904212.8	33675098.21	29660483.23	23945507.76	33616638.08	42789345.9	40588164.96	39831813.82
L-Leucine-D10	64934274.26	60908882.54	66254271.08	41336532.47	35505529.65	33965108.98	38513587.14	42873588.19	34455491.31	68747650.94	46816508.2	35641041.96	57135769.02	40484744.1	36010088.14	30556725.39	40650554.19	55467670.61	54080384.63	48809450.61
L-LYSINE_1	251259.56	41453.7062	71204.9752	46362.01239	30834.48895	38297.01374	40138.34122	46278.90346	59597.94862	58302.4386	35680.94839	76577.389	32309.50229	38756.80374	34843.38561	58390.12169	48693.9793	53347.21795	159911.7599	80453.78222
L-LYSINE_2	381521.9431	395517.7047	413052.0321	476107.8587	473285.2883	489735.2664	579948.7989	464227.7461	480386.8409	399270.3335	491000.3369	372307.579	472723.1217	484869.5256	459422.5648	440292.3299	369985.3475	492875.321	658704.5068	602384.5306
L-LYSINE_3	546750.1344	616848.9861	735494.6339	1175278.944	1181600.633	1134844.769	1246565.666	1187344.543	779724.9045	811674.9593	1640818.803	1109354.519	890189.5899	1242990.011	1147982.165	1097688.325	780618.1303	1372143.595	2010213.654	1544220.971
L-LYSINE_4	2293687.324	2608118.283	2768724.922	5057442.452	5486626.016	5110174.626	4999434.897	5096014.632	3650492.32	2957563.98	8011489.1	4392587.453	3511176.271	4894156.032	5294420.797	4834536.052	3032401.744	6035789.881	8311562.081	6930735.575
L-METHIONINE_1	13419.15664	13167.96238	2035.511471	18364.37524	24296.65028	19899.06183	27396.83548	25032.51146	31072.63071	7725.89212	19551.16187	24383.78543	20417.50963	23518.76533	20552.15879	21794.38031	19237.59288	12943.0057	33838.06748	19585.91467
L-METHIONINE_2	103614.6121	102406.2117	45436.19127	154779.9826	213956.695	193043.7481	228926.7835	190404.1944	300103.9973	86730.42627	172083.6392	184574.2784	151773.8201	200827.0101	164379.5831	168601.2798	165182.3566	101947.5976	260201.7598	149353.9682
L-METHIONINE_3	618296.8228	632304.1169	296402.7084	933734.286	1273298.851	1143216.058	1418930.957	1122582.753	1825850.456	539313.599	1022544.658	1110309.364	1021520.415	1209885.719	1027710.458	1053475.891	1043083.588	624857.7946	1520422.946	847473.8861
L-ORNITHINE_1	9427.670285	34050.45384	9687.157224	8720.733189	71750.08814	4798.935399	25440.46512	1400.072856	3846.605908	11451.81073	8444.780896	1236.110182	9834.582709	7550.110625	58478.57013	14892.3472	422514.6005	8896.529477	376143.0303	5947.865766
L-ORNITHINE_2	16583.84938	17203.84486	13059.21075	22751.90606	22427.96471	33944.49263	14647.76836	25860.80495	35996.209	10678.93885	28816.59173	23064.0046	15835.21372	18431.05835	35463.53557	12450.07202	11306.77662	22450.98731	51591.08404	19887.09197
L-ORNITHINE_3	256887.5842	191490.4542	219649.7236	304248.6903	317938.6672	301730.3544	302027.2739	279589.0164	228954.7708	233894.0359	504955.8216	276669.7287	207324.596	194889.719	237932.254	246460.3984	119255.5089	352572.5534	605433.948	360447.145
L-ORNITHINE_4	410400.018	316111.8924	271633.2248	225892.7745	244711.0269	179181.8178	241874.4434	204953.0786	252574.9987	258599.0263	208048.2194	169565.5001	223529.2184	224900.4493	210456.9754	166555.4307	184318.4051	205473.6238	319263.9688	222482.4954
L-ORNITHINE_5	690216.2116	630869.5507	626013.9207	850692.2182	847693.9505	824943.9179	876665.9128	776851.7747	644893.1758	729286.0775	1173925.605	622908.6021	705390.5019	724460.6199	883466.3053	730039.5246	489169.4145	958616.2502	1508665.437	895953.5117
L-ORNITHINE_6	1143440.595	1140020.262	1222086.497	1439869.816	1542872.227	1136662.611	1509944.565	1274526.051	1149206.908	1351534.993	1943960.019	1139227.4	1149170.203	1284696.652	1490230.481	1102903.604	726974.1664	1894516.388	2690682.634	1875272.034
L-PHENYLALANINE_1	129154.947	112353.8059	118963.9626	140230.5829	160083.5192	146117.1646	174533.7411	148696.4549	149150.3221	119340.5399	142808.6875	114228.2159	129531.8546	117206.2795	142855.6639	146218.7412	147866.9573	112062.5211	180580.7407	149066.4789
L-PHENYLALANINE_2	98327.49696	95547.03382	76328.70333	98241.36583	111147.1502	99904.2708	126488.0467	103220.6099	114602.2494	85717.70199	117813.4285	89535.71748	99153.93759	94356.08311	114335.6758	115904.6098	123300.2961	93143.52396	141963.2224	100054.6657
L-PHENYLALANINE_3	11492564.4	10597139.19	9044456.871	11922120.48	13439008.89	12768837.96	14894270.54	11850452.47	13570705.02	9091850.361	13151807.34	10632769.08	10972647.22	11100655.64	12699209.83	13464309.08	13611084.44	10373915.5	15053302.94	11763799.94
L-PIPECOLIC ACID_1	96105.36428	29051.15626	46518.24278	32615.85176	33331.87885	48946.45405	54551.43291	37805.7735	28715.83591	44562.00579	54090.92527	34351.72235	30528.70226	30310.10447	35602.60985	43070.27197	58718.38384	29699.6566	41499.62155	30029.59851
L-PIPECOLIC ACID_2	71105.80111	53010.38463	56970.53689	70277.92273	59220.21498	61336.94868	75493.96362	60713.56974	72180.44718	62764.91571	69673.83101	65176.42893	45435.12406	54529.71893	65854.9029	69337.12274	67974.58496	60225.17101	55395.28803	49069.66584
L-PROLINE_1	316233.5526	382398.04	279525.3915	359447.5095	449979.8774	317982.1894	464612.9218	357646.2063	369908.002	274383.9908	270234.7956	285315.7094	365548.4084	358530.1936	371117.4777	371598.1808	350770.1698	281351.1049	177464.6896	401202.8416
L-PROLINE_2	15516422.97	13452268.54	10878009.12	16026457.03	20075556.49	16769740.52	21944812.81	15415222.72	17271806.39	10882213.17	16488833.08	13439820.12	13335511.48	15111816.92	17657120.51	17253665.53	16808319.04	14141208.33	14495773.2	18161656.04
L-SERINE	2175682.993	2072922.938	2020255.575	2178523.924	2354032.887	1836314.153	2304517.225	2058621.782	1298696.643	2493388.556	2818754.623	1582190.605	1601225.743	2134868.432	2627761.242	2228311.657	1217555.488	2882533.353	2892024.655	3130138.68
L-TRYPTOPHAN_1	159432.8147	167394.7788	174884.3774	121165.7181	134651.1955	115112.3246	115069.4325	125304.0755	123492.7273	157343.7132	163012.4806	115450.2744	134539.8	143853.7405	122943.2058	108246.0533	142461.737	162062.819	162071.8042	107300.5118
L-TRYPTOPHAN_2	3893966.46	3640899.22	3811509.764	3112739.588	3067706.406	3109951.882	3331200.136	3310580.251	3154947.779	3672599.146	3536300.609	2749680.71	3636278.569	2859882.548	3076645.579	2908194.455	3101065.684	3604886.276	4145350.177	3299335.594
L-Tryptophan-2,3,3-D3-NH3	191673460.2	179363580.5	197502161.2	131925103.6	109503035.4	108109494.8	115452629.6	129102490.3	109270611.8	206242952.8	153110592.9	106327690.8	170142732.7	121267666.7	108726111.5	92718296.05	121494914.8	165793477	162798683.6	138276244.9
L-Tryptophan-NH3	1783964.868	1663439.576	1773016.086	1420187.897	1260919.705	1277115.584	1434406.819	1405427.605	1450813.131	1746907.673	1591513.344	1159503.082	1681981.429	1344123.075	1400428.603	1324366.064	1416088.485	1628519.059	1848521.957	1483355.093
L-TYROSINE_1	91302.59742	88233.79328	66551.82109	87463.34333	96382.82724	92842.78308	116197.967	84141.44157	99968.83222	74308.54034	95875.67099	80109.92717	79035.21521	87649.8791	103269.5495	97079.28974	101921.622	86450.42188	107623.1799	90770.55092
L-TYROSINE_2	432805.1739	419804.4383	361343.6858	431296.3649	486468.9471	474055.8083	573551.4201	421841.9956	519751.157	350050.3926	470203.8917	385227.9899	400278.2086	418740.7561	496245.4785	485542.6772	503072.7033	378814.7242	520120.7883	442716.3297
Leu Pro_1	122789.6084	107301.5081	97574.72365	139040.4627	192305.491	168821.5285	214201.1476	152640.6321	154042.4826	97087.45171	145086.465	120544.5803	110948.2492	117098.4275	141582.9052	169138.051	177377.8226	127760.0077	171001.8626	169069.7326
Leu Pro_2	215013.9731	211638.4481	164788.2137	270898.3962	306006.719	279659.5374	347907.4572	247728.6657	306682.926	168158.523	270041.1514	215499.1389	209739.7257	242106.2944	255227.1216	265214.9428	291455.4952	217375.8696	286534.4329	272881.1416
Leu Pro_3	556992.9968	525678.6872	396439.8104	708374.0479	939902.2698	829332.8076	1123843.139	666083.1353	740281.2979	401457.9148	729492.8994	585013.1214	525453.7609	592765.4247	760830.2799	839922.8366	856390.5496	601780.3712	788877.6015	791448.5328
LEUCINE	17472274.6	15694313.29	12526901.38	19739904.39	23393830.28	21196271.02	26351401.73	19172683.26	24057158.9	12561774.42	21003632.61	17948114.21	16209544.13	18563281.28	21223336.97	22816763.29	23020089.12	15482184.98	24531308.49	19296759.54
Methionine Sulfoxide	310701.1353	315390.674	340890.0846	409650.8626	313196.585	247555.0799	293884.3091	265180.0152	345733.7328	264365.8212	466030.3601	205508.9328	278535.0802	306740.5398	331675.1796	323505.6419	266123.3161	412324.8703	210952.1821	386468.3671
N-ACETYL-DL-SERINE	207457.8988	50181.1071	65813.16323	43418.42207	55712.21628	83693.94032	97446.52241	37616.79401	47615.56753	54254.30563	88406.17747	66808.10045	37460.89146	38525.14898	42011.98355	66904.52723	104101.2163	34414.01098	42219.15288	38050.38255
N-ACETYLGLYCINE	42465.74356	32031.61368	39031.67921	29783.08655	24274.63107	32222.87087	28922.96309	29021.17023	27608.43313	39169.1056	29737.51538	24259.31392	30314.32862	31632.05503	27844.78604	26830.4514	34551.66149	29572.47335	34276.97623	28802.4069
N-BOC-L-Aspartic Acid	16950714.17	16441661.55	18069346.66	11433508.98	9705950.863	8853060.988	10223286.29	10983346.19	9340874.883	18475931.19	12072181.36	9441898.944	14830008.46	10820807.18	9306955.147	7992143.72	10687898.52	14872650.14	12934689.93	12795712.21
N-BOC-L-tert-Leucine	7242778.6	7136051.778	7866086.98	5223850.976	4019221.69	4092412.032	4346178.964	4749331.407	4246785.939	7831875.886	5929782.491	4094588.685	6776945.759	4695156.644	4362837.096	3711379.669	4887698.414	6502262.664	5259213.497	5478280.601
N-BOC-L-Tryptophan	50852142.5	46086475.54	50846301.06	35375472.23	32436126.39	35582495.12	33225680.44	36611153.96	32604940.63	53995550.84	42105413.04	30112002.04	42880567.09	32555704.36	31226139.23	27331741.18	31515598.2	44130322.56	44713885.02	39935005.05
NICOTINATE	38719.51858	35938.71241	50661.09901	111890.1453	44435.92475	50418.22223	40776.93858	45126.96181	37864.71788	36944.99768	32927.72962	45155.7056	33476.41792	37521.46591	48087.16716	55398.47643	48356.71743	49464.33338	36574.64776	33253.33074
NORLEUCINE	251209.9349	215113.5938	176173.1884	287954.0365	328628.0263	324631.0221	388232.1737	288502.452	355585.0622	170238.8281	282800.8818	277011.0739	224902.8115	262351.2263	318872.5317	330392.0133	324052.4683	220010.0681	400048.6848	267999.4121
OCTOPAMINE	24197.09354	20894.3561	20628.83838	24453.77616	31229.65518	26796.1829	30859.24727	23487.65475	23968.34038	21780.2844	28849.57285	22408.62231	19747.29419	24926.38486	24579.42153	26308.62434	28359.11228	25053.36298	22505.07555	25385.40273
PEG n5	46810049.12	52937167.85	47204417.24	77102893.9	88763824.13	98745680.25	83372662.31	77172458.74	89883890.38	46404664.39	68114584.26	89315260.29	54606620.29	77238175.39	85154290.55	96749526.32	81209758.83	55589577.58	65342485.35	67074297.88
PHENETHYLAMINE	214419.7905	200263.9529	199383.947	188861.2452	170877.9442	171698.3089	188264.3846	149837.5455	193910.0058	176539.0891	202804.1356	155094.2217	180132.1696	168373.5671	179783.0424	176289.3336	184914.6038	209208.3771	227641.0638	198098.9566
Phenylalanine-HCOOH	2827458.386	2606221.47	2144482.618	2888174.715	3192260.675	3147706.892	3648663.171	2888136.305	3225091.681	2105629.565	3200218.034	2578563.712	2587557.297	2649238.393	3153081.893	3231574.858	3305161.201	2479616.241	3556697.033	2786969.472
Ribulose	29003.60402	32033.6256	32909.73051	37511.67787	54331.76577	33256.51629	52522.1333	62377.88315	67842.81283	43012.85066	52939.44053	47265.65236	51290.24259	56894.96315	37370.0989	50323.76221	23670.59255	46340.21018	19767.02305	45921.84163
Stachydrine	99266.4178	86399.92912	54612.75635	125555.5569	73623.29258	56416.35726	81139.06567	40434.11038	78813.58363	89704.67971	61433.2407	63549.15008	53828.68253	65595.8818	70437.93275	70918.4295	85480.35789	69502.10558	90538.73517	58506.57212
SUCCINATE_1	190480.0534	83940.74467	97706.38082	63901.95881	68563.32686	91689.69981	114145.4452	50000.4491	62639.25766	84610.55039	87798.74217	100283.3254	49489.8677	62133.33281	76852.71217	102059.0838	116754.8962	70291.68178	69663.15788	52405.84628
SUCCINATE_2	490647.2904	233929.6728	261900.5366	163917.5101	164702.7234	280972.3076	307661.4897	126699.4732	152630.4633	225723.4783	252335.072	254274.4246	131617.3566	153014.4645	180452.4547	287324.0409	295776.2364	170559.1214	155877.0107	118101.088
TAURINE	121957.7806	46928.67766	72961.79925	983828.5618	518006.7894	42143.02099	179072.4235	52854.10564	39175.60035	176361.7137	578327.1283	182345.198	51397.28234	59369.70536	53458.1861	105792.3001	97734.2662	541892.0132	35175.67715	80853.05971
THEOBROMINE	51813.30605	43891.5001	43107.85604	43361.47593	26904.09895	27368.44132	32229.89118	29088.35404	27198.24493	51981.45951	38724.88021	28298.97868	42959.51767	29664.1009	31521.31364	22358.78876	33371.07904	37017.12476	39126.50928	40415.68672
THYMINE	30325.19691	45309.45258	50651.99509	54605.88397	104194.6172	74109.94734	104140.4359	94855.02287	139958.0068	52977.14331	72906.49868	91590.59691	68904.19419	102782.0927	44273.69917	51416.23425	46893.75413	75127.54877	55884.01125	92791.68816
TMAO	52242.92109	28047.64175	42334.49194	26935.00259	22818.70765	22740.43918	27317.19519	26489.82582	22650.82299	36410.67605	27191.18914	22653.91199	41425.87097	27055.95878	27942.07723	32737.88866	32002.20945	47817.23691	32774.12434	26326.47247
Triethanolamine	3607578.78	3781018.442	1689728.692	1102810.469	1322709.068	1578731.71	2589033.63	1289272.636	2418946.824	2639652.044	572885.4164	982728.6833	1418144.587	1926234.357	1617477.219	1697656.751	2216519.684	588000.3264	420190.942	557997.4101
TRYPTAMINE	10105.23663	14149.64882	8159.391474	21540.99317	23928.70265	20482.14217	23243.65661	19207.06455	28732.0988	6450.610746	18077.73887	15991.29428	22064.8086	17146.9766	19101.44837	30090.16718	18738.21765	19084.45733	28519.83486	17593.22958
UROCANATE_1	70037.86537	88653.43711	47216.37265	30962.85045	22299.08185	24443.89527	27837.56343	31665.28217	25834.59802	56677.4813	37635.78177	14363.13988	44577.68337	21237.64691	117403.4101	56188.2971	31600.13936	33075.62961	208399.589	23938.92374
UROCANATE_2	389103.2758	408102.03	235090.3227	173632.4412	94047.31597	107713.0715	136796.019	115490.1245	151880.0241	329914.1303	207798.3911	79897.88981	219840.0623	90468.5584	638998.4486	342046.8838	149515.7553	140547.5958	775906.007	130438.8928
UROCANATE_3	528223.8081	525980.6748	299490.7927	210860.0891	154450.9398	144445.4574	197640.3086	155758.1007	254153.2592	459448.6261	215748.7945	106414.647	355266.5361	178448.1021	473392.6656	332859.8267	240411.5245	198098.967	1268663.357	158909.3944
UROCANATE_4	864419.3927	873855.296	463481.6095	324714.1374	221836.4017	211309.4595	291052.2896	239178.6452	334240.961	613297.0549	371956.9228	160517.554	492006.4577	197097.9582	1212805.783	632850.6748	317071.7298	288687.328	1328279.541	307709.8121
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	mz
1-AMINOCYCLOPROPANE-1-CARBOXYLATE	0.73	102.0551
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE	0.84	203.102
2-AMINO-2-METHYLPROPANOATE_1	0.91	104.0708
2-AMINO-2-METHYLPROPANOATE_2	0.79	104.0708
2-AMINO-2-METHYLPROPANOATE_3	0.7	104.0708
2-AMINOPHENOL	1.8	110.0599
2-DEOXY-D-GLUCOSE	0.84	187.0571
2-Hydroxyphenylalanine	3.28	182.0806
2-METHYLGLUTARIC ACID	7.69	147.0658
3-HYDROXY-3-METHYLGLUTARATE	2.99	145.0492
3-METHYGLUTARIC ACID_1	7.06	147.0646
3-METHYGLUTARIC ACID_2	7.06	169.0463
3-Methylimidazoleacetic acid	1.57	141.0655
4-AMINOBENZOATE	8.71	138.0545
4-GUANIDINOBUTANOATE	1.57	146.0919
4-HYDROXY-L-PROLINE	0.74	132.0652
4-HYDROXYPROLINE	0.91	132.0654
5-AMINOLEVULINIC ACID	0.83	114.055
5-Hydroxymethyl-2-furaldehyde	0.88	127.0389
5-OXO-D-PROLINE_1	1.83	152.0312
5-OXO-D-PROLINE_2	1.83	130.0496
ADENINE_1	1.45	158.0436
ADENINE_2	1.45	136.0614
ALANINE/SARCOSINE	0.73	90.0553
ALDO/KETO-HEXOSE	0.73	203.0518
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_1	0.91	162.0755
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_2	0.88	145.0492
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_3	0.8	162.0755
ALPHA-D-GLUCOSE	0.75	163.0595
ASPARTATE	0.72	134.0445
BETAINE	0.82	140.0679
BOC-D-Phenylalanine	11.5	166.0858
BOC-L-Tyrosine	10.1	182.0806
CAFFEINE	7.99	195.0877
CARNOSINE	0.7	227.1129
CELLOBIOSE	0.88	365.104
CHOLINE	0.83	104.1071
CITRULLINE_1	0.78	198.0845
CITRULLINE_2	0.78	159.0759
CITRULLINE_3	0.78	176.1024
CREATINE_1	0.91	114.0662
CREATINE_2	0.9	132.0764
Creatine-D3_1	0.89	157.0771
Creatine-D3_2	0.9	135.0952
CREATININE	0.92	136.0476
CYTOSINE	0.85	112.0506
D-MANNOSAMINE	0.74	180.086
D-SORBITOL_1	0.74	183.086
D-SORBITOL_2	0.73	165.0753
DL-5-HYDROXYLYSINE	0.74	146.0807
FORMATE	0.72	88.0396
Formylkynurenine	10.76	237.0863
Fucose	4.71	187.057
GLU-THR	1.01	249.1073
GLUTARATE_1	4.67	115.0393
GLUTARATE_2	4.67	155.031
Glycerophosphocholine	0.77	258.1091
GLYCINE	0.7	76.0398
GLYCOLALDEHYDE DIMER	0.82	98.9844
GUANIDINOACETATE	0.77	118.061
GUANINE	1.48	152.0558
HOMOSERINE_1	0.73	142.0474
HOMOSERINE_2	0.73	120.0654
HYPOXANTHINE_1	2.03	137.0455
HYPOXANTHINE_2	2.02	159.0273
INDOLE-3-ACETALDEHYDE	7.66	146.0595
ISOLEUCINE	2.17	132.1016
L-ARGININE_1	0.7	213.0738
L-ARGININE_2	0.69	197.1004
L-ARGININE_3	0.7	175.1184
L-ASPARAGINE_1	0.71	155.0424
L-ASPARAGINE_2	0.71	133.0605
L-ASPARAGINE_3	0.72	116.0342
L-ASPARTATE	0.72	156.0262
L-CARNITINE	0.94	162.1119
L-CYSTINE	0.7	241.0302
L-GLUTAMIC ACID_1	0.76	131.0337
L-GLUTAMIC ACID_2	0.76	170.0417
L-GLUTAMIC ACID_3	0.75	130.0496
L-GLUTAMIC ACID_4	0.76	148.0599
L-HISTIDINE_1	0.68	178.058
L-HISTIDINE_2	0.69	156.0763
L-ISOLEUCINE	2.17	154.0835
L-Leucine 13C6	2.46	138.1217
L-Leucine-D10	2.42	142.1643
L-LYSINE_1	0.68	129.102
L-LYSINE_2	0.66	169.0941
L-LYSINE_3	0.63	130.0859
L-LYSINE_4	0.64	147.1123
L-METHIONINE_1	1.4	172.0396
L-METHIONINE_2	1.4	133.0315
L-METHIONINE_3	1.4	150.0579
L-ORNITHINE_1	0.74	155.0799
L-ORNITHINE_2	0.7	115.0865
L-ORNITHINE_3	0.63	115.0865
L-ORNITHINE_4	0.65	155.0788
L-ORNITHINE_5	0.63	116.0706
L-ORNITHINE_6	0.63	133.0968
L-PHENYLALANINE_1	6.13	149.0594
L-PHENYLALANINE_2	6.14	188.0676
L-PHENYLALANINE_3	6.13	166.0858
L-PIPECOLIC ACID_1	1.32	130.086
L-PIPECOLIC ACID_2	1.21	130.086
L-PROLINE_1	0.85	138.0523
L-PROLINE_2	0.85	116.0706
L-SERINE	0.7	106.05
L-TRYPTOPHAN_1	7.69	227.0782
L-TRYPTOPHAN_2	7.69	205.0967
L-Tryptophan-2,3,3-D3-NH3	7.69	191.0887
L-Tryptophan-NH3	7.69	188.0699
L-TYROSINE_1	3.28	204.0625
L-TYROSINE_2	3.28	165.0537
Leu Pro_1	7.16	229.1538
Leu Pro_2	7.35	229.1537
Leu Pro_3	7.25	229.1537
LEUCINE	2.46	132.1016
Methionine Sulfoxide	0.78	166.0528
N-ACETYL-DL-SERINE	1.05	148.0599
N-ACETYLGLYCINE	1.21	118.0498
N-BOC-L-Aspartic Acid	8.62	134.0444
N-BOC-L-tert-Leucine	10.97	132.1016
N-BOC-L-Tryptophan	11.53	205.0964
NICOTINATE	1.37	124.0387
NORLEUCINE	2.46	154.0835
OCTOPAMINE	1.08	136.0752
PEG n5	7.12	261.1298
PHENETHYLAMINE	7.16	122.0963
Phenylalanine-HCOOH	6.14	120.0806
Ribulose	0.84	173.0414
Stachydrine	1.04	144.1014
SUCCINATE_1	2.29	141.0153
SUCCINATE_2	2.29	101.0235
TAURINE	0.71	126.022
THEOBROMINE	7.02	181.0713
THYMINE	3.27	127.05
TMAO	0.91	76.0761
Triethanolamine	0.77	150.112
TRYPTAMINE	8.16	144.0804
UROCANATE_1	2.79	161.0315
UROCANATE_2	2.79	121.0392
UROCANATE_3	1.92	139.0496
UROCANATE_4	2.79	139.0496
METABOLITES_END
#END