#METABOLOMICS WORKBENCH spilley_20250825_092624 DATATRACK_ID:6332 STUDY_ID:ST004279 ANALYSIS_ID:AN007118 PROJECT_ID:PR001984
VERSION             	1
CREATED_ON             	October 13, 2025, 3:50 pm
#PROJECT
PR:PROJECT_TITLE                 	A metabolic atlas of mouse aging
PR:PROJECT_SUMMARY               	Humans are living longer, but this is accompanied by an increased incidence of
PR:PROJECT_SUMMARY               	age-related chronic diseases. Many of these diseases are influenced by
PR:PROJECT_SUMMARY               	age-associated metabolic dysregulation, but how metabolism changes in multiple
PR:PROJECT_SUMMARY               	organs during aging in males and females is not known. Answering this could
PR:PROJECT_SUMMARY               	reveal new mechanisms of aging and age-targeted therapeutics. In this study, we
PR:PROJECT_SUMMARY               	describe how metabolism changes in 12 organs in male and female mice at 5
PR:PROJECT_SUMMARY               	different ages. Organs show distinct patterns of metabolic aging that are
PR:PROJECT_SUMMARY               	affected by sex differently. Hydroxyproline shows the most consistent change
PR:PROJECT_SUMMARY               	across the dataset, decreasing with age in 11 out of 12 organs investigated. We
PR:PROJECT_SUMMARY               	also developed a metabolic aging clock that predicts biological age and
PR:PROJECT_SUMMARY               	identified alpha-ketoglutarate, previously shown to extend lifespan in mice, as
PR:PROJECT_SUMMARY               	a key predictor of age. Our results reveal fundamental insights into the aging
PR:PROJECT_SUMMARY               	process and identify new therapeutic targets to maintain organ health.
PR:INSTITUTE                     	University of Southern California
PR:DEPARTMENT                    	Keck School of Medicine
PR:LABORATORY                    	Mullen Lab
PR:LAST_NAME                     	Pilley
PR:FIRST_NAME                    	Steven
PR:ADDRESS                       	1501 San Pablo St., Los Angeles, CA, 90033, USA
PR:EMAIL                         	pilley@usc.edu
PR:PHONE                         	+13234427555
PR:FUNDING_SOURCE                	Impetus Grants 014746-00001
#STUDY
ST:STUDY_TITLE                   	Metabolic aging in human pancreas
ST:STUDY_SUMMARY                 	To determine whether age-associated metabolites identified in our metabolic
ST:STUDY_SUMMARY                 	atlas of mouse aging could be validated in human tissue, we collected human
ST:STUDY_SUMMARY                 	pancreas samples from donors at the Gift of Life Michigan Donor Care Center. The
ST:STUDY_SUMMARY                 	samples we acquired included pancreases from males and females spanning a broad
ST:STUDY_SUMMARY                 	age range allowing us to investigate how age and sex affect pancreas metabolism.
ST:STUDY_SUMMARY                 	We used a targeted ms/ms approach to accurately identify 96 metabolites across
ST:STUDY_SUMMARY                 	the data set. We found that hydroxyproline, which decreases with age in mouse
ST:STUDY_SUMMARY                 	pancreases, also decreases with age in human pancreases.
ST:INSTITUTE                     	University of Southern California
ST:DEPARTMENT                    	Keck School of Medicine
ST:LABORATORY                    	Mullen Lab
ST:LAST_NAME                     	Pilley
ST:FIRST_NAME                    	Steven
ST:ADDRESS                       	1501 San Pablo St., Los Angeles, CA, 90033, USA
ST:EMAIL                         	pilley@usc.edu
ST:PHONE                         	+13234427555
ST:NUM_GROUPS                    	1
ST:TOTAL_SUBJECTS                	34
ST:NUM_MALES                     	27
ST:NUM_FEMALES                   	7
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:AGE_OR_AGE_RANGE              	20s-70s
SU:GENDER                        	Male and female
SU:HUMAN_RACE                    	White, African American
#FACTORS
#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_HP	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:African American | Injection order:13	RAW_FILE_NAME(Raw file name)=01_sample62.mzML
SUBJECT_SAMPLE_FACTORS           	-	2_HP	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:White | Injection order:30	RAW_FILE_NAME(Raw file name)=19_sample49.mzML
SUBJECT_SAMPLE_FACTORS           	-	3_HP	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:White | Injection order:19	RAW_FILE_NAME(Raw file name)=21_sample34.mzML
SUBJECT_SAMPLE_FACTORS           	-	4_HP	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:African American | Injection order:33	RAW_FILE_NAME(Raw file name)=22_sample9.mzML
SUBJECT_SAMPLE_FACTORS           	-	5_HP	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:White | Injection order:20	RAW_FILE_NAME(Raw file name)=30_sample6.mzML
SUBJECT_SAMPLE_FACTORS           	-	6_HP	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:African American | Injection order:37	RAW_FILE_NAME(Raw file name)=31_sample18.mzML
SUBJECT_SAMPLE_FACTORS           	-	7_HP	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:African American | Injection order:17	RAW_FILE_NAME(Raw file name)=24_sample21.mzML
SUBJECT_SAMPLE_FACTORS           	-	8_HP	Sample source:Pancreas | Age:30-39 | Sex:Female | Race:White | Injection order:16	RAW_FILE_NAME(Raw file name)=02_sample50.mzML
SUBJECT_SAMPLE_FACTORS           	-	9_HP	Sample source:Pancreas | Age:30-39 | Sex:Female | Race:White | Injection order:6	RAW_FILE_NAME(Raw file name)=06_sample39.mzML
SUBJECT_SAMPLE_FACTORS           	-	10_HP	Sample source:Pancreas | Age:30-39 | Sex:Female | Race:White | Injection order:21	RAW_FILE_NAME(Raw file name)=09_sample13.mzML
SUBJECT_SAMPLE_FACTORS           	-	11_HP	Sample source:Pancreas | Age:30-39 | Sex:Female | Race:White | Injection order:29	RAW_FILE_NAME(Raw file name)=29_sample63.mzML
SUBJECT_SAMPLE_FACTORS           	-	12_HP	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:White | Injection order:23	RAW_FILE_NAME(Raw file name)=03_sample54.mzML
SUBJECT_SAMPLE_FACTORS           	-	13_HP	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:White | Injection order:8	RAW_FILE_NAME(Raw file name)=12_sample26.mzML
SUBJECT_SAMPLE_FACTORS           	-	14_HP	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:White | Injection order:24	RAW_FILE_NAME(Raw file name)=15_sample59.mzML
SUBJECT_SAMPLE_FACTORS           	-	15_HP	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:African American | Injection order:28	RAW_FILE_NAME(Raw file name)=20_sample30.mzML
SUBJECT_SAMPLE_FACTORS           	-	16_HP	Sample source:Pancreas | Age:40-49 | Sex:Female | Race:African American | Injection order:32	RAW_FILE_NAME(Raw file name)=18_sample32.mzML
SUBJECT_SAMPLE_FACTORS           	-	17_HP	Sample source:Pancreas | Age:40-49 | Sex:Female | Race:White | Injection order:40	RAW_FILE_NAME(Raw file name)=28_sample29.mzML
SUBJECT_SAMPLE_FACTORS           	-	18_HP	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:36	RAW_FILE_NAME(Raw file name)=11_sample41.mzML
SUBJECT_SAMPLE_FACTORS           	-	19_HP	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:7	RAW_FILE_NAME(Raw file name)=16_sample48.mzML
SUBJECT_SAMPLE_FACTORS           	-	20_HP	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:18	RAW_FILE_NAME(Raw file name)=27_sample42.mzML
SUBJECT_SAMPLE_FACTORS           	-	21_HP	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:5	RAW_FILE_NAME(Raw file name)=33_sample10.mzML
SUBJECT_SAMPLE_FACTORS           	-	22_HP	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:14	RAW_FILE_NAME(Raw file name)=34_sample65.mzML
SUBJECT_SAMPLE_FACTORS           	-	23_HP	Sample source:Pancreas | Age:50-59 | Sex:Female | Race:White | Injection order:39	RAW_FILE_NAME(Raw file name)=35_sample19.mzML
SUBJECT_SAMPLE_FACTORS           	-	24_HP	Sample source:Pancreas | Age:50-59 | Sex:Male | Race:African American | Injection order:11	RAW_FILE_NAME(Raw file name)=04_sample28.mzML
SUBJECT_SAMPLE_FACTORS           	-	25_HP	Sample source:Pancreas | Age:50-59 | Sex:Male | Race:White | Injection order:27	RAW_FILE_NAME(Raw file name)=10_sample31.mzML
SUBJECT_SAMPLE_FACTORS           	-	26_HP	Sample source:Pancreas | Age:50-59 | Sex:Male | Race:White | Injection order:10	RAW_FILE_NAME(Raw file name)=25_sample8.mzML
SUBJECT_SAMPLE_FACTORS           	-	27_HP	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:White | Injection order:25	RAW_FILE_NAME(Raw file name)=07_sample11.mzML
SUBJECT_SAMPLE_FACTORS           	-	28_HP	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:African American | Injection order:22	RAW_FILE_NAME(Raw file name)=08_sample12.mzML
SUBJECT_SAMPLE_FACTORS           	-	29_HP	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:African American | Injection order:38	RAW_FILE_NAME(Raw file name)=14_sample40.mzML
SUBJECT_SAMPLE_FACTORS           	-	30_HP	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:African American | Injection order:31	RAW_FILE_NAME(Raw file name)=17_sample33.mzML
SUBJECT_SAMPLE_FACTORS           	-	31_HP	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:White | Injection order:34	RAW_FILE_NAME(Raw file name)=23_sample52.mzML
SUBJECT_SAMPLE_FACTORS           	-	32_HP	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:White | Injection order:12	RAW_FILE_NAME(Raw file name)=26_sample22.mzML
SUBJECT_SAMPLE_FACTORS           	-	33_HP	Sample source:Pancreas | Age:70-79 | Sex:Male | Race:White | Injection order:9	RAW_FILE_NAME(Raw file name)=05_sample37.mzML
SUBJECT_SAMPLE_FACTORS           	-	34_HP	Sample source:Pancreas | Age:70-79 | Sex:Male | Race:White | Injection order:35	RAW_FILE_NAME(Raw file name)=13_sample27.mzML
SUBJECT_SAMPLE_FACTORS           	-	Blank-GiftOfLife	Sample source:- | Age:- | Sex:- | Race:- | Injection order:1	RAW_FILE_NAME(Raw file name)=Blank-GiftOfLife.mzML
SUBJECT_SAMPLE_FACTORS           	-	Cell QC-GiftOfLife	Sample source:- | Age:- | Sex:- | Race:- | Injection order:2	RAW_FILE_NAME(Raw file name)=Cell QC-GiftOfLife.mzML
SUBJECT_SAMPLE_FACTORS           	-	Gift of Life Matrix Blank	Sample source:- | Age:- | Sex:- | Race:- | Injection order:3	RAW_FILE_NAME(Raw file name)=Gift of Life Matrix Blank.mzML
SUBJECT_SAMPLE_FACTORS           	-	Gift of Life Pool 1	Sample source:- | Age:- | Sex:- | Race:- | Injection order:4	RAW_FILE_NAME(Raw file name)=Gift of Life Pool 1.mzML
SUBJECT_SAMPLE_FACTORS           	-	Gift of Life Pool 2	Sample source:- | Age:- | Sex:- | Race:- | Injection order:15	RAW_FILE_NAME(Raw file name)=Gift of Life Pool 2.mzML
SUBJECT_SAMPLE_FACTORS           	-	Gift of Life Pool 3	Sample source:- | Age:- | Sex:- | Race:- | Injection order:26	RAW_FILE_NAME(Raw file name)=Gift of Life Pool 3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Gift of Life Pool 4	Sample source:- | Age:- | Sex:- | Race:- | Injection order:41	RAW_FILE_NAME(Raw file name)=Gift of Life Pool 4.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	We collected donor pancreata from the Gift of Life Michigan Donor Care Center.
CO:COLLECTION_SUMMARY            	The pancreata were either not eligible for transplant or they had no eligible
CO:COLLECTION_SUMMARY            	recipients. While maintaining blood flow, we cross-clamped the superior
CO:COLLECTION_SUMMARY            	mesenteric and celiac arteries, recovered the pancreas and immediately placed it
CO:COLLECTION_SUMMARY            	in a physiologic organ preservation solution on ice. We then transported the
CO:COLLECTION_SUMMARY            	pancreata to the University of Michigan, approximately 6 miles away, where it
CO:COLLECTION_SUMMARY            	was dissected into head, body and tail, and then immediately flash frozen in
CO:COLLECTION_SUMMARY            	liquid nitrogen.
CO:SAMPLE_TYPE                   	Pancreas
#TREATMENT
TR:TREATMENT_SUMMARY             	These samples are from human donors procured in donation after brain death.
TR:TREATMENT_SUMMARY             	Confounding factors, such as donor diseases (e.g., diabetes and obesity), made
TR:TREATMENT_SUMMARY             	these organs ineligible for transplantation, which rendered them available for
TR:TREATMENT_SUMMARY             	research.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For tissue homogenization, we put tissue samples in 10 μL ice-cold 4:1 LC-grade
SP:SAMPLEPREP_SUMMARY            	Methanol:Ultrapure-water per mg tissue and homogenized them using a bead
SP:SAMPLEPREP_SUMMARY            	homogenizer. We centrifuged tissue homogenates at 4°C at 21,300 g for 10
SP:SAMPLEPREP_SUMMARY            	minutes and collected the metabolite-containing supernatants. We dried down 100
SP:SAMPLEPREP_SUMMARY            	μL of supernatant from each sample (equivalent to 10 mg of tissue) using a
SP:SAMPLEPREP_SUMMARY            	vacuum centrifuge and stored them at -80°C until further processing. Dried
SP:SAMPLEPREP_SUMMARY            	supernatants reconstituted in 50ul of LC-grade Methanol: Ultrapure-water mix
SP:SAMPLEPREP_SUMMARY            	(1:1).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 1290 Infinity II
CH:COLUMN_NAME                   	Agilent ZORBAX RRHD SB-C18 (150 x 2.1mm,1.8um)
CH:SOLVENT_A                     	97% water/3% methanol;15 mM acetic acid; 10 mM tributylamine at pH 5
CH:SOLVENT_B                     	100% methanol; 15 mM acetic acid; 10 mM tributylamine
CH:SOLVENT_C                     	100% acetonitrile, wash solvent.
CH:FLOW_GRADIENT                 	0.25 mL/min, 0–2.5 min, 100% A; 7.5 min, 80% A and 20% B; 13 min 55% A and 45%
CH:FLOW_GRADIENT                 	B; 20 min, 1% A and 99% B; 24 min, 1% A and 99% B; 24.05 min, 1% A and 99% C; 27
CH:FLOW_GRADIENT                 	min, 1% A and 99% C; at 0.8 mL/min, 27.5–31.35 min, 1% A and 99% C; at 0.6
CH:FLOW_GRADIENT                 	mL/min, 31.50 min, 1% A and 99% C; at 0.4 mL/min, 32.25–39.9 min, 100% A; and
CH:FLOW_GRADIENT                 	at 0.25 mL/min, 40 min, 100% A.
CH:FLOW_RATE                     	0.25-0.8 mL/min
CH:COLUMN_TEMPERATURE            	35
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Lyssiotis Lab
AN:OPERATOR_NAME                 	Li Zhang
#MS
MS:INSTRUMENT_NAME               	Agilent 6470 QQQ
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The 6470 Triple Quad MS is calibrated with the Agilent ESI-L Low concentration
MS:MS_COMMENTS                   	Tuning mix. Source parameters: gas temperature 150°C, gas flow 10 L/min,
MS:MS_COMMENTS                   	nebulizer 45 psi, sheath gas temperature 325°C, sheath gas flow 12 L/min,
MS:MS_COMMENTS                   	capillary –3000 V, and delta EMV –200 V. Dynamic multiple reaction
MS:MS_COMMENTS                   	monitoring (dMRM) scan type is used with 0.07 min peak width, acquisition time
MS:MS_COMMENTS                   	is 24 min. Delta retention time of plus and minus 1 min, fragmentor of 40 eV,
MS:MS_COMMENTS                   	and cell accelerator of 5 eV are incorporated in the method. Compound
MS:MS_COMMENTS                   	optimization, calibration and data acquisition was performed using the Agilent
MS:MS_COMMENTS                   	MassHunter Workstation Software LC/MS Data Acquisition for 6400 Series Triple
MS:MS_COMMENTS                   	Quadrupole MS (software version 10.1) The targeted metabolomics measured 242
MS:MS_COMMENTS                   	metabolites from a reference library in negative mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AU
MS_METABOLITE_DATA_START
Samples	1_HP	2_HP	3_HP	4_HP	5_HP	6_HP	7_HP	8_HP	9_HP	10_HP	11_HP	12_HP	13_HP	14_HP	15_HP	16_HP	17_HP	18_HP	19_HP	20_HP	21_HP	22_HP	23_HP	24_HP	25_HP	26_HP	27_HP	28_HP	29_HP	30_HP	31_HP	32_HP	33_HP	34_HP
Factors	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:African American | Injection order:13	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:White | Injection order:30	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:White | Injection order:19	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:African American | Injection order:33	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:White | Injection order:20	Sample source:Pancreas | Age:20-29 | Sex:Male | Race:African American | Injection order:37	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:African American | Injection order:17	Sample source:Pancreas | Age:30-39 | Sex:Female | Race:White | Injection order:16	Sample source:Pancreas | Age:30-39 | Sex:Female | Race:White | Injection order:6	Sample source:Pancreas | Age:30-39 | Sex:Female | Race:White | Injection order:21	Sample source:Pancreas | Age:30-39 | Sex:Female | Race:White | Injection order:29	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:White | Injection order:23	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:White | Injection order:8	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:White | Injection order:24	Sample source:Pancreas | Age:30-39 | Sex:Male | Race:African American | Injection order:28	Sample source:Pancreas | Age:40-49 | Sex:Female | Race:African American | Injection order:32	Sample source:Pancreas | Age:40-49 | Sex:Female | Race:White | Injection order:40	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:36	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:7	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:18	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:5	Sample source:Pancreas | Age:40-49 | Sex:Male | Race:White | Injection order:14	Sample source:Pancreas | Age:50-59 | Sex:Female | Race:White | Injection order:39	Sample source:Pancreas | Age:50-59 | Sex:Male | Race:African American | Injection order:11	Sample source:Pancreas | Age:50-59 | Sex:Male | Race:White | Injection order:27	Sample source:Pancreas | Age:50-59 | Sex:Male | Race:White | Injection order:10	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:White | Injection order:25	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:African American | Injection order:22	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:African American | Injection order:38	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:African American | Injection order:31	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:White | Injection order:34	Sample source:Pancreas | Age:60-69 | Sex:Male | Race:White | Injection order:12	Sample source:Pancreas | Age:70-79 | Sex:Male | Race:White | Injection order:9	Sample source:Pancreas | Age:70-79 | Sex:Male | Race:White | Injection order:35
(S)-2-Methyl-1-butanol	715.4840109	265.7626139	398.3481438	436.9771794	3041.530115	576.7372508	397.2909078	150.7710491	2442.359241	936.5217026	498.6618727	3166.024002	6204.739953	1406.379138	333.4800122	423.7966894	665.4796164	656.5348794	800.0172526	892.26123	316.1633105	295.0338856	843.228724	2166.148964	132.34739	577.9322215	521.2893687	206.8048587	4560.053334	425.1586733	564.5759335	814.202041	792.6006155	1263.278859
2-Deoxy-D-glucose 6-phosphate	259.9558445	868.8016643	580.6797177	2489.85059	1083.828745	288.0790626	2445.075566	4492.205993	1146.183883	388.4560966	681.3290487	2287.911066	801.9480844	520.7014401	774.7230739	1779.38294	1838.756338	173.8894719	506.9567985	739.1716612	917.8035329	2475.129081	100.5128907	1218.08556	2374.587367	228.0811497	706.0685783	943.3012462	708.583316	5141.034756	637.8118206	936.1715926	1268.700425	225.9911863
2-Oxovaleric acid	1214.888023	1218.450035	1219.769291	1086.594822	720.2634913	1030.498343	1100.872047	1047.948755	1205.19325	848.4843786	1183.112614	1595.987069	1662.723707	926.4692959	908.2979397	938.964175	1242.305652	655.2861042	589.439993	1249.237431	1176.500352	810.2069639	535.8692913	1519.009922	1054.894456	222.509811	686.5646641	732.6204602	1695.054397	1116.617586	568.9100397	1344.025494	896.5501046	235.7215714
2-Phosphoglyceric acid	1710.599557	767.2529572	1058.07555	1396.634063	1837.068093	997.2597848	958.7124523	1080.971495	2407.47595	1020.39083	786.2936397	2251.850281	2277.840729	786.8980702	990.8280559	833.5491518	697.6938105	724.2529124	2490.24812	705.089029	1109.311812	683.05704	325.6939219	1667.027928	586.7123157	317.1771104	897.6576525	880.6231566	1255.090027	1132.834062	311.6382933	1098.248574	818.4973482	954.1443596
"3',5' cyclic AMP"	2703.267831	688.4216216	430.201216	2118.338368	3564.307962	1365.161526	3313.761198	3560.672459	1477.750233	638.4551908	727.6898781	3030.55604	1210.267845	4674.055929	490.287782	468.4580286	411.6487063	334.9196277	391.6278013	925.8414902	570.0493493	375.5955304	230.747302	982.7883048	629.3386702	200.6976117	626.8275932	443.8272991	1326.796987	495.454955	473.5360288	1001.088087	389.8285924	93.25103346
4-Hydroxy-L-glutamic acid	957.9630993	1669.043094	733.8660553	6090.243089	317.0329571	6302.609998	540.9661359	1093.217093	256.6767397	852.4117371	1552.498765	913.6515736	904.2918983	648.3526702	3613.95283	16120.18346	3361.986515	266.4173664	57.03927549	1023.74491	2258.316546	5526.910743	811.5139864	527.7736049	3171.67117	102.0536117	654.6609665	456.0809377	959.3997769	1163.30486	317.6943491	1364.315254	828.8245492	46.44654226
5'-Methylthioadenosine	1949.58253	1614.036364	1269.407361	1368.152243	458.772558	1226.286811	1241.415346	1789.396101	629.6099693	584.6780991	1149.431193	1537.273162	1061.568205	998.9430168	1895.452118	1008.949788	1754.556345	1069.195698	279.0377423	1729.662362	809.333706	947.9426375	379.5334518	1620.664689	1509.243981	202.9153711	504.8650023	821.8669039	1196.010167	1284.16336	493.277675	1112.047121	801.7009942	118.8730537
Aconitic acid	1293.213714	1841.407143	1044.977421	1525.928698	443.0215735	1056.314768	1272.157988	915.5222022	3205.925624	846.25006	929.3633903	1179.834368	2274.405124	1227.509833	1280.663594	723.4616656	1140.057103	759.3563978	887.404409	996.7890433	883.1737055	607.7870913	506.2907564	2288.486437	1009.121143	405.0869634	1082.997153	970.1885333	1639.077745	1058.327053	259.6040539	759.7433578	953.9374854	508.3826731
Adenine	1464.369745	1257.854351	1027.253784	1107.606724	5806.773838	703.8237448	999.3541931	4286.474827	8803.173056	521.8641396	764.8543255	3734.829309	6463.871628	811.4500975	1356.327809	1432.517217	1025.688808	720.6681682	202.9250785	1128.332629	792.8235625	777.4322523	139.307934	4819.988556	1409.360696	117.4603697	523.7584203	556.8125074	3744.469794	745.1343245	696.5396698	1005.040284	738.5529019	178.459837
Adenylosuccinic acid	1685.667766	1499.839026	845.1400657	819.0931232	1154.323788	372.3518582	438.1997247	2470.059668	4085.580974	267.2375927	454.4770841	5574.980853	8876.4634	441.0291259	1336.753069	1069.928271	813.4655579	125.8471437	100.0505567	821.2692636	343.0304801	1144.160768	120.6575708	3922.758223	1672.183672	44.62061733	259.0269655	884.0342433	9099.916145	841.7200051	579.2860791	469.3427897	985.1131735	71.35662788
Arginine	1548.802267	1783.901657	1865.708486	690.0188436	702.9041657	996.7590067	1568.480438	1558.43895	2708.171362	396.028382	1010.674659	2157.07937	2220.900937	1205.13353	1991.61025	730.6081873	933.1819457	822.1914833	502.3019039	603.4934337	875.583618	1214.620865	550.6420026	3405.008579	1519.126137	860.0886723	480.4585289	408.0292421	2193.947392	916.304435	1377.143795	663.0073327	871.8257484	1725.201265
Asparagine	1158.163965	951.5946706	1043.328301	525.1695637	551.0378548	618.6180707	803.8443277	1487.144109	806.1442949	1172.846352	758.8228487	1421.555199	893.6392337	980.7409371	1812.341289	761.8103402	638.9549033	614.0462246	249.9146552	1396.454803	409.3572281	601.8804857	193.1210848	1526.522639	1055.625872	354.6795719	380.4028851	1305.930827	1623.005361	922.1914645	957.0923311	923.5022279	479.154703	191.8598858
Aspartic acid	998.7991888	1332.41045	1224.58623	920.6559448	271.8988237	1766.149476	1217.339743	1011.197924	222.815295	635.209099	1624.709149	824.7011677	388.863427	631.420447	1100.651374	922.274168	1399.530303	524.6875275	401.1605958	1459.411408	1196.323788	713.2888598	917.0397332	271.6985173	886.8895884	601.6205681	610.065337	1276.136354	746.6315831	1034.039845	702.4790684	1472.788296	765.8283618	87.81148408
Carbamoylaspartate	367.6909494	1965.747278	858.5880904	1443.563086	111.4289639	787.1421222	1384.08602	678.5465426	296.8986452	227.1340523	1802.406514	680.3612899	284.0235955	392.4153975	1411.065823	570.5759407	2301.502953	234.2191691	169.049402	3177.454082	584.2697536	983.9053852	878.1369352	209.9617207	778.7197655	147.9275759	612.2669606	1409.473715	220.6069369	4475.715606	229.3365206	381.2327066	461.6992808	200.7804248
Carglumic acid	6134.612198	1194.734462	378.6063381	2570.855735	182.5423416	1411.276242	306.4908451	2862.083627	1065.661953	471.6419333	805.3574408	966.4656672	978.6460782	1064.184761	2705.150511	1407.561653	1088.561197	42.14562155	368.4048747	852.9910652	505.1441073	860.8607264	895.8954981	1522.458502	1475.31997	492.5601035	407.5601211	2004.478216	1204.160616	835.588576	184.2365742	987.3591166	898.4106607	102.3536523
Carnitine	2736.349546	2155.592632	680.0682864	2579.451857	815.2918733	1386.243568	1095.46299	2747.621736	2351.911744	722.7040653	203.6804059	2024.327998	2304.776822	2578.553086	3005.73606	1403.564977	1395.935642	514.2337806	416.0563299	759.3791991	808.8473457	1477.628755	660.7225635	1230.299039	1585.089934	449.0032129	608.3184456	1034.702977	2105.118578	566.3455176	631.9232565	869.8870326	852.6586513	171.965093
CDP	1453.893939	1208.404762	604.6818234	651.3096855	983.8470651	755.4755336	2946.584787	882.2406931	595.71784	600.9673636	1611.889064	1012.423477	569.4361706	1478.422133	2516.86584	1396.83398	921.8798361	762.1317057	865.1049515	1281.231568	841.0134212	1214.025916	429.3231006	166.4390368	324.0701316	1020.662917	1613.254232	1243.130071	322.8243469	3289.318726	514.1892949	398.9641618	354.8025371	464.2680041
Chorismic acid	1371.391928	1248.317065	784.0972728	800.4338531	1328.447747	988.7948404	1061.416331	2100.020933	2348.091545	868.7629462	896.6657883	1714.005656	1152.95513	549.1124559	1069.395382	798.1854434	906.3583364	686.5276592	726.1797733	931.702578	817.9861	824.2292019	562.4296963	2220.452559	1088.765222	385.9762542	875.246515	1011.013904	1499.369316	1075.189518	1003.863879	1004.583795	1140.962412	452.9575647
Citrulline	1074.25079	968.5868476	1205.767271	1272.698508	1402.597478	1303.252694	1089.127148	3337.365518	716.9318716	943.200219	3751.29643	3115.667928	1209.999641	957.2632557	2019.045723	4000.914093	1301.498653	880.5287382	293.2903111	1054.135111	546.9085029	835.2159282	596.3740458	3651.609033	1265.843785	447.1357999	771.4513239	3451.255347	3364.251235	880.6933043	1180.469802	1640.90402	451.9787886	484.1154019
CMP	1327.303965	1280.152254	1227.680128	773.445238	831.1613637	636.0169783	1771.44642	779.4549464	1018.065511	966.8466986	1113.162017	1340.475135	1074.548377	388.4286318	1262.472324	988.716049	1234.976703	928.4989045	349.277836	802.4527261	943.4165326	1071.524611	462.1818802	667.1641766	913.8378096	537.8238109	1155.456273	857.0460753	719.5150812	3089.319381	746.0754301	834.5278611	699.4716104	229.818588
Creatine	1232.567221	976.8706306	669.0796063	1090.135843	832.9530056	1627.183802	1803.341288	1354.9493	3089.142548	626.9325262	1649.610692	722.0284677	2569.06148	463.246694	1176.686599	1071.220148	613.0964077	568.9803938	1024.13224	931.0443468	1268.45719	655.2620491	647.0291743	1641.479833	1769.154552	651.3757927	581.2188998	1926.115635	2233.08701	1691.422481	789.0649695	2484.690512	701.0198279	266.5242835
Creatinine	5192.691748	466.55897	522.4787642	1352.567365	439.419805	3778.835758	775.1020718	1637.398819	775.1400646	1569.32148	940.7950509	495.3658571	791.4956952	510.4087468	1086.586407	1351.520487	710.4086956	337.9446613	231.8994767	575.8984268	569.5264227	817.0206047	508.4703637	1027.666313	950.8505646	310.9531885	335.841259	974.1806457	1039.723514	1383.973728	366.5957409	1179.745396	394.5795883	380.7486838
Cystathionine	447.1010279	1203.432676	1674.574801	1825.992842	128.6490823	664.6021221	4002.722553	387.7278569	97.80219434	592.282222	1178.915926	3614.791447	326.4961727	1180.420195	623.4060691	400.2566025	879.5075335	139.4965497	438.4141477	2522.85747	778.5677964	599.4770691	162.2373422	755.7027987	1973.286345	184.6955187	383.8953492	5136.462838	1823.2012	634.2216916	271.4128352	780.5019546	824.9482185	9.056939007
Dihydroorotic acid	208.7789427	864.1744938	518.1591078	745.8066177	151.1297398	553.8879023	947.259619	29.68619889	105.6461014	793.080931	344.4238199	31.2651394	19.40438597	519.8946037	308.1849455	297.2546663	755.2281762	809.4040732	1801.373831	618.9122677	2338.228509	826.9461601	490.0088595	62.63368282	584.2114619	342.2159192	5613.432457	494.9918914	50.13291962	792.9757714	90.56269351	511.0545424	799.8919104	161.7190955
DL-O-Phosphoserine	170.679306	503.6987219	2039.737267	397.9704617	436.076921	1297.205492	2067.606091	156.9876916	66.84252835	81.24246266	2249.982202	3333.614068	485.1881948	351.3048863	80.28673257	330.8173643	377.1015964	154.1006524	205.4827883	1883.752051	1230.366413	329.4554453	1137.004813	1202.724211	476.3746707	304.5394946	258.3094499	733.9172593	1603.206787	519.0480013	947.3040103	1187.794816	377.0171631	11.50004868
D-Sedoheptulose 7-phosphate	1826.00343	1737.652203	795.8756076	1460.810843	244.3150237	3168.181823	1195.55097	886.6347692	539.5973395	710.7471219	793.7068523	955.4020899	2359.93503	312.1459514	2575.821038	797.6538827	790.6743117	807.8358786	401.0216679	453.2696948	329.6062795	228.3837173	635.7233161	3661.594398	735.5401105	296.7705062	705.6445853	2208.483398	1708.398596	1578.653904	421.4498323	456.4073826	2047.31676	71.62293938
dTDP	1358.20343	1314.634331	470.1975838	623.5689411	1153.469058	821.6783816	958.5600347	2589.310975	568.8689349	506.9114551	1881.531725	1885.02433	1641.705032	1016.19748	836.1083706	931.7602719	1157.120118	622.6994434	410.8543161	918.9606245	1645.292567	732.7023217	632.6352013	1229.965185	1081.726088	274.3579695	444.7696944	737.3920591	2114.382027	1012.628658	347.2239624	1484.513282	329.319425	32.70886656
dTTP	1415.319633	1268.134076	360.3903124	668.4387177	791.8846595	1049.179696	916.5602271	2719.485817	556.3034929	513.7694796	2108.431192	1826.495103	2058.815228	756.0884767	937.2047278	770.6492388	1101.397674	469.1584551	465.7195613	881.4952237	1776.232746	825.6031192	196.0182586	1620.989359	1423.056258	148.160182	334.4421779	835.3656424	2440.587991	1051.049783	226.5456923	1930.956056	359.3819025	4.820121114
FAD	1803.95622	1692.727257	1288.762896	1434.116148	860.6168331	665.8681502	1528.784173	2272.633898	1981.277214	1289.637879	1184.054167	1757.625987	1718.242321	1094.165682	1316.04421	1288.78098	1564.199146	657.9880538	569.5935449	765.4732636	811.8127267	880.1308891	429.4652567	1858.054099	844.0085184	405.7340978	1374.776762	1083.034846	1660.730327	1389.233229	571.3069928	1161.023726	809.9203894	128.0515674
"Fructose 1,6-bisphosphate"	1000.717668	352.7148149	434.4904163	237.866258	11505.94991	163.4576616	608.2865828	1389.909554	36615.55611	428.5578987	291.2059643	10556.79842	26024.01104	80.73488374	713.3164434	695.3383339	262.4937742	143.2658328	336.3339508	292.4189468	294.2350073	257.9404573	149.0349267	3295.246408	465.8877703	117.7852	380.4037757	779.4544766	18907.24387	1329.167817	18.7495553	370.2472759	446.1572817	139.4197702
gamma-Glutamylcysteine	1085.517158	852.2723973	1332.779477	997.4033728	368.8509362	323.1372889	1242.031572	11.5757171	1006.392414	517.8957051	1340.882435	435.2828392	673.2617304	1440.360518	593.8020425	860.1859922	972.4073456	645.4508211	214.2688474	1088.474683	903.2633528	1069.701013	514.0990703	795.6737714	943.5189104	163.6720557	57.47396066	658.1129462	398.6233578	777.2021478	1451.908634	565.6597849	955.0083052	164.9760017
Glucoheptonic acid	1577.647177	1194.44263	1673.930817	1014.786263	879.6896804	859.6019835	1921.670119	1312.465037	7794.157145	624.2538511	806.820409	2123.87411	2663.378513	1079.640689	1299.390564	322.292633	1791.838696	781.5059965	502.4757533	1153.247967	1291.52975	1689.236855	1173.624309	1700.139295	953.1861577	194.9612771	646.8851813	2335.84441	2530.746882	1652.838571	365.9042751	1424.371699	1125.751304	46.9668174
Glutamic acid	1083.458333	1298.140857	1043.240845	1299.829391	847.1919404	1365.197753	906.0338646	1460.736594	1289.920154	740.8623754	1293.111487	1270.108168	1510.043857	778.276278	1322.580287	1071.5757	1153.182809	524.6990211	412.16195	1237.252237	1201.275553	1068.229897	649.6024966	1097.408924	1117.702204	739.8794667	691.6528099	1186.275254	1350.560882	1174.755124	564.7112083	1179.209115	941.795942	122.8810334
Glutamine	1143.021811	1364.794734	1312.38504	1343.294113	876.1556114	1520.98742	692.418244	1268.728715	893.6478628	1058.781289	1173.66604	1328.5153	2081.080684	984.3389732	2288.142379	1125.307741	1026.225612	587.8500929	389.647823	1206.736981	950.5122828	780.8449117	659.8844256	2296.49847	1357.049494	591.5722371	609.7898775	1212.077542	2608.362824	1296.43193	788.2323221	1484.351394	528.6358859	194.0308931
Glutathione	1613.068575	1317.598762	918.0573865	1191.872345	345.9768818	810.0613377	1220.518129	11.01674406	1072.304962	877.2491638	1397.825924	427.1794421	1029.769785	759.9969139	635.955427	1032.357118	1181.047799	480.1915623	516.2744513	1437.175826	917.0696606	1091.221467	777.4349798	769.9935855	1077.071184	507.0674856	95.76743366	1269.540387	667.6266098	1321.538178	694.2940693	901.07015	1165.478799	157.8834928
Glyceric acid	702.2797221	909.4194893	585.123207	1103.359092	865.4314516	939.1562292	1184.423854	843.7602217	1477.94444	658.8671418	756.3644513	1419.486566	3308.174774	442.3334513	861.9640498	331.2698082	1293.86624	518.7591797	657.005761	580.6674401	1462.018314	280.7000398	164.7228824	1138.688841	529.6091723	262.4810183	930.816964	667.5638099	1891.955151	570.6367055	141.311348	798.8829056	823.0621621	145.3536273
Glycerol-3-Phosphate	1339.665711	1755.195577	1201.807345	1770.317569	582.9573277	827.6587165	641.7620495	2836.678588	2948.489729	585.7893353	1575.279982	2490.325291	3205.516006	311.6926465	1583.419655	962.2479449	1547.655893	122.7358216	180.2508079	1431.15623	807.6834584	1152.011265	502.6995188	2719.500558	2110.221748	201.6712418	353.0971959	790.0054202	2834.45048	1078.145323	796.3636229	1300.259492	1423.834369	109.2305293
Guanine	727.0193215	121.874788	1174.149386	655.652438	118.8667462	1363.679256	1669.578726	711.8394077	1823.309822	1243.39341	1095.177021	2027.886678	1506.086814	133.636136	1130.070997	990.2629394	4427.844285	364.3898084	1160.187023	2783.841049	300.3281602	1686.080273	473.5131839	3942.040565	2215.834826	729.9087288	700.8155298	1127.188419	1903.731084	1077.489428	2145.689788	1732.977576	718.6979585	269.058079
Histidine	667.6089484	787.7799405	1183.525302	930.6246137	2.940112476	995.5768984	988.1371036	2.841184399	5.724386201	1263.061644	780.769325	3.13054849	7.104734647	909.7726353	356.405829	1092.429678	1070.772541	1155.664114	1628.033495	1013.369009	1157.851956	1052.838749	1230.524666	27.62808351	644.5239803	1426.485948	1191.811182	1031.074811	6.183465863	1101.07039	1046.094027	865.2625124	1046.743705	1648.849184
Homocitric acid	3705.956561	1049.96861	671.4432924	775.5449958	530.2503327	1994.354016	1922.157456	1830.675465	1377.630682	1535.754177	943.2873071	1765.552555	579.6802145	1162.207361	3546.638866	1818.846024	581.2785348	621.7153024	455.4121587	785.3642623	595.7033162	640.2134411	377.1992231	1311.338475	584.6340794	541.6398051	823.6420938	920.382294	497.5617893	855.5559728	298.5370736	713.7143405	418.0249213	623.6107759
Hypoxanthine	1100.295175	1262.665877	1332.655497	1166.972107	2701.925607	833.1676666	886.7374204	5592.901719	5166.000587	590.2416189	1104.855	4773.14694	5976.587882	622.1812524	1059.990342	564.1572535	1234.234659	882.1337829	334.2832071	911.3747677	454.157825	904.284658	534.5956963	5885.21258	1643.830864	193.78762	272.7470994	519.7079158	4796.660807	665.3008729	912.8207814	1432.554256	897.9352767	141.5079941
IDP	1689.037387	1585.515895	1207.742411	1054.926112	656.0039714	1196.074392	1587.116893	1455.481659	1600.289298	589.1477929	1232.354657	819.4332152	1241.280754	762.511815	1316.133839	1647.520494	882.6174902	340.161141	418.9159162	925.7910351	1039.991983	796.3679861	441.1497913	820.5796669	792.8414166	308.4262757	1069.225251	1469.502007	1073.150117	1682.921411	379.1578076	1128.460634	1112.098675	138.2898097
IMP	1917.356615	2341.211026	767.9317319	1581.488568	1042.929488	677.6220578	695.3423193	1493.269416	6270.511825	169.7097767	841.4151898	4031.20456	5399.640929	674.8633447	1330.72281	578.6612204	868.9333217	439.8918429	95.34364141	862.6213345	457.8315697	952.1579036	341.1871745	2594.35242	1190.014348	50.05817772	452.8715849	1040.009056	3585.729904	617.6130033	528.1456761	498.339895	1750.041749	50.86633849
Kynurenine	1629.622118	619.7211745	617.3917909	1130.274384	282.0683494	1456.169978	780.0952789	780.8298319	473.4529188	793.778967	438.5097041	400.7556827	460.1063232	759.1909765	2782.841572	702.4241782	721.5059078	1574.59344	543.698159	969.2426746	1425.62715	724.5991864	698.4791235	707.5369811	498.6445822	2789.126027	856.7118726	837.4900716	319.0854395	2007.661361	414.4821173	838.9522644	412.6907861	186.4073014
Lactic acid	1326.839213	1233.851235	1219.38688	1113.49363	595.5140802	787.9134645	940.7973523	1388.987549	739.7543391	835.4595307	1076.678322	754.1634892	1128.802083	1236.523522	1248.763263	1087.675437	1178.885187	893.5926141	482.7242875	1221.311586	973.3702547	976.8270589	729.884327	1214.438955	1338.192171	417.6910839	632.8689302	745.5126729	861.2109821	950.9055872	860.2076609	1218.361201	991.6153902	645.9254462
Maleic acid	839.1177939	928.5377398	888.1730843	1108.152173	871.8383062	1161.238808	985.2065423	779.193296	1007.413907	946.8404156	999.5357753	936.9273881	1065.316669	1274.651215	910.6794223	989.2039716	921.8143429	1256.526126	777.6858761	793.8214555	1041.778961	882.6706206	1196.820781	832.5848699	903.1800035	869.6047726	1019.420995	729.5809093	1150.38329	1034.769875	1205.867045	901.0595919	751.323643	1037.003443
Malic acid	1201.991727	1211.109341	1283.712099	1153.518128	757.6267138	1041.245143	1096.521299	1034.115981	1233.665163	826.8955516	1089.01482	1642.801929	1613.755193	894.4200736	882.3053932	976.1962081	1277.273923	690.5309596	602.3117816	1279.417588	1162.941128	787.1954973	518.4232095	1518.981361	1006.421987	211.9523088	711.6767223	698.6265953	1667.261589	1093.010764	600.0319007	1321.283388	895.9397014	234.8242171
Methionine	1364.077857	1230.119513	1242.524927	819.3721004	658.2439224	874.9639678	1551.919103	1711.434198	1029.799667	709.6382031	918.7421948	838.2926216	1061.689729	911.0683371	2031.579173	728.8909196	825.804047	1095.839354	397.7727526	980.0086568	876.9110962	1074.830755	389.1482803	933.7282465	839.2072177	1190.764332	509.9526344	1452.901137	920.1305056	1858.711646	466.2618815	576.4076605	306.1708452	1654.499854
Myo-inositol	1395.983457	1487.788105	778.8444149	1675.873392	1057.137345	947.9230806	951.8234674	1725.028471	1845.803436	906.5230122	920.5507644	1489.981072	1963.657014	553.3241961	2406.463235	610.2431109	1427.957164	1419.015549	529.6235981	934.2452738	669.6650198	631.7225179	1080.308946	1664.248457	668.5479011	1166.883278	1043.278898	1030.137645	1910.364575	1171.10806	683.9893008	1232.66997	1082.324307	1200.128147
N-Acetylaspartic acid	1566.913256	1153.315495	561.9881276	733.0394106	651.5552713	1330.792365	1276.537756	1799.062666	588.7464312	1029.571074	2178.671355	1358.726132	1257.894392	839.0821443	1310.964463	1094.88766	1042.379161	570.062014	461.9761148	1005.848804	1307.514775	663.6738818	643.5497077	1954.898127	1026.193288	229.3286688	475.4746855	1371.642758	2790.822818	1431.222958	333.4341593	1440.31655	656.7055221	22.52549663
N-Acetyl-Asp-Glu	1492.811121	1799.398166	553.616753	754.6814139	801.4265916	854.3987472	1055.743122	3076.508577	520.3069379	437.5122345	2278.208578	2376.337402	2245.538777	1125.991009	1015.675625	933.9153409	1265.798627	491.2509554	379.4344526	1011.056227	1732.28074	620.2280076	549.8006506	1779.75289	1115.14297	183.9289043	429.6579133	832.0247787	3115.317152	1138.173445	321.4917594	1547.321152	363.3463715	14.8838059
N-Acetylglutamic acid	1334.9368	1396.193521	756.153887	1400.616115	740.9653934	2028.93014	1081.052305	1968.451318	2717.034989	919.6130488	1356.774754	1602.163692	1846.708882	862.7909991	1947.894151	986.0075938	1382.879492	723.5057743	360.2243606	1422.718219	792.1929365	879.9283736	587.7523618	1668.201455	1398.387028	341.6789108	543.4423405	1621.146648	2025.816168	1360.082084	473.9544228	1147.757159	1096.344814	83.56481839
N-Acetylneuraminic acid	2967.529206	2334.623873	938.4311523	1705.619629	1446.543842	573.0530126	1930.843535	1186.017406	1527.622562	589.3329584	1128.680868	873.4414233	1916.677762	2160.128461	3022.928858	1179.302199	907.7470478	628.8045226	685.8413618	842.7197505	939.571287	500.9212022	730.2448945	1306.01837	1026.306068	226.4143875	634.0373879	717.4704967	1067.713557	953.786449	297.329055	815.8056971	396.9991551	256.8564924
NAD+	1610.022278	1464.637379	896.8554538	1635.873109	498.9932089	913.1128985	1039.85657	1467.269942	1173.85897	888.0209937	1306.72249	1074.816963	1175.256375	944.6873237	1504.316987	1228.042744	1392.781919	567.0658072	559.0940495	1076.613248	1029.310992	1055.253586	655.3824002	1298.962647	1134.850695	448.5172299	773.8891816	1594.185191	896.3280707	1265.47778	635.6250553	1132.687696	1243.828867	123.8824233
NADH	561.4905863	772.230865	1729.0345	862.7229338	719.3395615	1681.19234	210.0829439	3137.627671	3446.681452	262.5742563	400.5798187	2883.064422	2480.304113	1301.049373	2285.843289	379.8993327	379.0843034	241.3318786	186.1457349	226.9414517	494.691071	471.9294432	229.7837711	996.1510376	966.2268191	92.73911922	78.69498145	530.94708	2810.667953	311.1636132	333.245387	463.6955961	527.7055975	14.25837759
NADP	1750.439151	1270.0361	1230.647808	711.8673683	583.8722234	1678.673848	1130.647593	1458.067652	1981.009439	981.8790898	1151.930832	1683.669328	1010.286554	654.3092951	1613.854688	2045.000804	2374.355029	285.697376	1006.047589	756.4532397	1288.645227	762.7353693	734.4198084	1679.558692	706.2643756	143.3017967	797.1857665	2260.568035	1641.54933	1127.662627	164.6391658	684.1505131	1106.369751	293.7679233
Oxidized glutathione	947.6960987	1809.275633	1289.859896	1505.337097	531.5768374	2119.325878	1472.345454	3541.60405	1616.495827	355.3891371	2019.824808	2649.002198	2751.62106	1817.339709	3216.705022	285.5523173	1763.35705	512.4272123	225.68698	833.6218989	1352.115917	354.8765636	319.9126184	1883.85168	1047.52737	277.1724274	1938.421408	907.312041	2489.097282	657.3162039	217.3511759	1043.833739	919.0778635	43.87510142
Oxoglutaric acid	275.7669695	818.540782	667.7466265	1436.4917	188.6937445	916.9638881	825.4289799	28.09893377	406.2839834	1705.81511	239.4854258	333.3143353	416.0523371	1057.494919	141.8307059	1272.599439	1280.014702	1138.775513	1468.61739	1510.001476	971.3383403	601.9424089	1363.808212	442.2620598	80.87387619	969.405141	1594.418511	1910.831181	270.1983082	844.0374141	414.2057692	678.0099774	829.5996627	1279.595713
Pantothenic acid	863.2594344	1770.575124	1687.428802	1134.177612	362.507861	109.5913533	896.5098255	940.9041615	1100.171699	735.651415	2838.523518	543.7756108	2872.286504	1148.170749	1117.379449	222.900971	1526.124139	153.899734	431.4374552	464.9816045	2347.120177	446.3430604	670.9465755	671.6499707	763.5540245	833.5940098	935.1878426	437.539893	1096.901725	738.6904551	179.4680822	940.3983805	1250.104303	115.2712301
Phosphoenolpyruvic acid	1033.524585	334.9702922	711.7038135	1052.908128	1667.833635	1475.169463	437.3681031	571.7166012	1072.299728	833.7961453	274.0895679	1792.273638	779.15304	1651.108992	1272.206332	583.5455317	576.5959178	799.1511646	4215.290113	648.6973099	731.1247625	565.7316714	378.5594694	562.2865895	204.9720504	493.6310278	803.6283995	392.5331045	508.4282696	449.6584617	497.3813384	379.4511689	574.3485201	1273.360891
Phosphoethanolamine	1576.511405	1192.517574	999.081227	1163.891354	484.1756788	1176.442026	966.4194761	1131.623502	1387.20302	1014.794536	1390.963783	1039.156716	1279.484328	1105.961297	1422.949547	1134.908484	1252.889646	564.5331991	475.083113	1097.863451	841.7250137	1007.082626	668.1454687	1022.217863	1106.582709	484.8737786	831.3316442	1127.204349	1000.433456	1181.966416	590.7598588	1174.949703	1033.058246	111.9258842
Proline	1012.99006	1294.145441	748.6823784	1313.398186	493.7738543	2039.019296	726.697261	1222.253692	1456.582705	863.6458655	777.3295721	1822.254508	1419.480466	2191.25805	1492.188027	1202.093255	928.9066354	977.6697186	333.9201457	1252.557503	1143.132759	1532.48765	775.3932251	1175.67324	1110.604818	363.4668814	683.4951984	1021.328943	870.5113381	1233.980613	481.6106988	1347.427973	946.7467734	78.86375193
Pyruvic acid	716.6058361	266.4369908	400.3970273	438.086016	3057.174071	578.0887535	399.3343534	151.5465324	2445.649229	940.0267505	499.9272353	3179.759669	6213.098068	1412.480657	380.9825711	424.8720803	667.0390744	816.8059751	801.0949185	896.8505304	316.5891993	295.4964766	845.2047121	2169.545323	222.36579	578.8383758	523.5509615	285.4543149	4570.739178	426.2375203	565.8989379	815.4786487	793.6682907	1266.239175
Quinolinic acid	5266.706565	969.1030468	236.0838928	1039.33302	409.8678695	413.2191373	1215.394856	1924.739515	851.3211127	946.6730804	419.6152668	753.7061891	821.8636347	822.0020566	2064.286375	2022.552644	172.1435901	852.5206367	114.5159455	470.7104777	407.2496326	466.7866064	314.8513715	830.210694	425.5357898	210.4034191	851.7720501	590.4471317	261.9414369	2768.260852	71.16758812	553.5964087	167.1711873	304.7910318
Riboflavin	374.8766197	3258.887694	1109.344451	5790.189499	376.4202895	131.9747	1191.001763	1515.639367	898.5629148	1531.648364	1405.068558	932.7025004	808.2963206	1580.920578	680.7305831	152.4880605	1368.626518	640.3216924	289.2634041	627.3671492	1489.398804	1467.602086	672.0933794	510.4702907	1804.444053	291.1275877	1548.408073	617.8923096	3226.048221	2235.039287	442.3596425	550.3507822	1538.635128	224.8457851
S-Adenosylhomocysteine	951.4044176	879.626352	1041.102253	979.4943286	897.4370098	975.2811948	1429.452556	1286.673452	2940.538792	599.1847096	1235.334721	4262.291416	3625.098013	534.7300284	1101.516169	787.5362553	972.5464775	655.3192782	403.820567	817.4629885	855.3074021	714.1969861	387.418275	5564.579621	1066.158597	197.0198582	624.2954445	1456.481407	3692.577268	1913.254724	579.8613397	1781.910286	602.3181247	133.2921438
Serine	1320.17707	1090.227827	1257.709396	733.8672654	875.017465	945.6831008	1193.433563	1312.298269	939.3676531	576.7533586	1426.523583	2446.571476	1856.87912	1050.014333	1468.335242	776.6401447	1201.341257	666.6747449	312.039082	1521.650585	673.3946856	892.0638063	756.0953972	2118.608876	1410.520407	351.6604037	483.6366708	981.2770161	2638.307259	795.6236136	1356.434347	992.7494929	937.350159	289.4894116
Sphinganine	1371.002938	651.318011	1677.63479	680.7915144	907.612309	988.2907167	807.2020856	2138.206621	2926.741581	227.280073	621.2643205	3603.595198	4602.35699	1190.484004	812.7126027	789.0544227	757.9913531	657.3514598	965.0517558	1618.071547	545.0565065	2108.749655	216.4860449	4977.020251	2459.013088	468.8544019	561.0231481	643.0072505	3067.485375	722.7970587	1093.457664	666.7550233	1017.310413	592.3476072
Succinic acid	1600.753226	1687.456041	1590.439335	1292.238432	426.8205225	761.2618262	828.4447451	2396.833019	1574.392063	442.6236987	1224.377585	1662.943712	2194.747798	517.4086695	1957.008802	1119.066792	1269.08424	446.0797924	286.2724772	1381.013207	934.7262113	956.0639947	486.1723462	2294.692551	1836.072829	296.3729928	416.3817658	858.3034506	1901.48665	1028.570243	873.9374597	1236.521286	1254.233891	190.0330634
Taurine	1024.41992	1535.972783	898.4390919	649.3123186	344.5058272	462.9399502	1311.926776	538.3130876	626.0654344	664.895101	938.4396714	425.5369021	794.6300656	1066.071545	1648.393996	1097.460249	907.1533458	694.2561908	474.2710544	1094.971211	1072.806866	807.9435933	1193.367364	465.1312893	1328.173766	1399.980197	1059.840167	757.6510696	531.6845481	1253.100974	983.1410604	1156.695985	1028.481333	490.2251614
Taurocholic acid	91.33119125	617.8652797	1184.788774	942.1804577	952.5284193	135.6591049	794.6435717	310.5503614	627.3419793	2347.522862	61.53015234	354.7767573	107.8041082	121.2691461	691.4921523	179.4629443	839.5506868	1311.797948	497.4575115	818.1305738	2418.44879	1282.550871	661.658087	1064.660744	424.4420114	2231.090529	296.7223788	634.9539572	469.6876556	697.3417265	151.0167394	1865.765764	70.13761259	3308.290435
Threonine	1496.533669	1411.983793	1746.731557	798.5940622	2019.247372	894.9289653	1209.489007	1004.791194	1380.787285	364.3089079	1780.04154	1164.254226	1384.399636	1119.140827	1493.34966	894.762447	657.696112	687.1140201	347.3072455	2068.877263	996.100902	686.3234484	497.7175894	2487.063715	930.8745204	348.6720563	527.8988844	827.3156068	1693.727606	667.4408661	778.6894419	1129.970662	459.4060244	118.0893309
trans-4-Hydroxyproline	1839.054032	1002.595586	758.9135478	904.7567815	1959.215934	1297.653828	803.1507364	1386.098578	1096.324239	2121.092988	1304.18118	2000.035739	1674.912978	922.6969004	3783.572765	5441.653106	581.614181	412.2380944	173.8663991	791.3541528	682.9085788	840.049825	565.4831251	983.5904487	1351.570544	198.4521376	789.7048332	1598.865982	743.8209094	2205.912019	505.4397505	627.1472891	152.6160615	117.3982399
Tryptophan	688.2587961	1029.117131	1211.891491	1173.295579	8.398805095	1284.804967	1249.091443	22.81715526	15.99231498	1203.345563	1131.600677	24.29859841	23.41516527	1138.135165	267.435678	983.6154557	1379.636268	832.6321454	1104.313745	1316.82265	1302.217984	1130.901967	911.5526263	37.59060417	762.2672881	908.1094351	992.0963797	1015.32662	25.61682135	1235.779222	713.2390865	1107.5013	1112.699423	729.2446588
Tyrosine	1216.163676	972.0047208	1712.442285	1457.729987	341.6430339	831.6528878	1139.689018	800.2641738	907.7032331	501.4137845	1036.205375	905.3929165	893.1766799	937.901848	1720.800429	793.9821905	1303.689358	721.5749198	488.0839344	1248.798829	1376.432186	972.0265761	431.1990344	1268.807683	1186.810338	1041.0985	555.7195204	1226.174182	1171.979046	1418.425204	482.2138915	721.7912337	1132.906077	922.1425133
UDP	1975.974004	1508.368354	904.4644261	879.2721064	508.8688023	1482.777702	2150.234707	1124.517914	878.5435365	610.5719144	1547.988238	737.8825553	850.8530525	902.3123292	1143.828422	1422.297572	976.4330807	521.6582973	575.9315534	748.3226691	810.4997026	953.5725844	541.4419109	534.0407717	713.9755393	332.2611708	1465.271272	1157.429932	682.2449518	1640.407845	296.0092147	777.5652154	936.5943858	144.2796592
UDP-GlcNAc	1947.533418	1905.191314	1232.20051	2337.789303	1096.579669	1511.79892	1796.920075	2614.418595	4578.86283	729.3860681	1629.645573	3043.047644	4037.408768	780.8967552	1966.86733	975.4705214	1160.282981	264.8545313	401.291747	1274.449781	1157.487684	713.551335	294.2510122	1835.015312	969.3296938	114.3125586	621.9184389	1522.120058	2481.067838	1475.439652	310.3996731	907.1846227	1084.660028	41.18902957
UMP	1829.795819	1637.748438	1168.053141	1032.048284	916.1406699	985.8301776	1834.729957	1384.247196	2826.811636	838.7249035	1489.112509	1912.301073	2917.693047	492.5284475	1272.701994	897.1347072	1107.633086	636.0736519	234.0430564	600.6143819	980.9820706	1295.024591	326.1121059	1368.738335	1472.639471	222.6467475	1059.282624	1042.913738	1625.718438	1563.16202	566.789288	828.9236331	1189.203563	115.6564668
Uracil	3788.244541	2587.142577	1324.099995	1820.480609	589.4172827	1142.420215	542.0379732	1602.587642	1128.927045	180.3137014	472.8204215	2846.432571	4178.709462	460.9296192	2924.677675	944.3721813	881.6107853	1533.249534	186.6928113	593.9451576	281.951862	2000.526306	224.8923334	5171.357239	2927.239977	61.35469108	198.4360374	474.7284775	3474.055491	533.0818477	1439.146741	555.4998758	488.7507707	112.8309927
Uridine	1108.283088	1404.490148	2169.484565	1474.22633	767.8802685	879.3655588	1425.769187	1297.033565	1177.394877	755.975319	948.0821445	1827.053919	1658.261938	150.2015284	1085.31129	1000.763862	1245.071265	551.4282366	491.6684973	840.3912156	1134.104806	886.8478421	458.5997211	1017.624275	641.353879	568.2957857	550.3368244	1317.381468	1615.435591	1493.948119	876.9339069	1058.171897	1137.983817	306.8957554
UTP	1802.473699	1459.180836	714.4217252	1057.711568	637.4391393	828.2922884	2108.564692	1602.929071	950.5236631	1416.63364	1057.135158	1346.280884	548.5297314	1082.624489	986.0865837	1551.694572	778.3282763	248.1545931	1238.37117	1439.924277	937.2022267	1058.275916	532.9494617	329.1152984	497.8556044	343.8687428	1005.919144	1091.552275	739.7449559	1195.76166	683.1190756	647.1655134	710.2153998	155.7211708
Xanthine	2705.804428	1610.206959	1581.163561	1454.359481	390.024969	1456.985216	750.9732919	614.4061439	419.8002765	659.1534586	534.6261037	678.362505	1059.458761	2390.09275	1102.180286	586.5571813	1105.213965	866.7097032	287.1228376	1048.493275	645.9946131	1075.917824	324.6037589	1184.51125	1933.610785	90.31207255	305.9000788	345.3477743	559.6106788	419.9329196	468.0308113	970.9186369	1299.178644	134.4673685
Xanthosine	1369.867593	859.3790065	595.4867666	660.8328222	246.8364662	1054.767462	746.9658857	1444.01816	619.1681422	459.1916632	1203.377557	2504.94085	762.5072201	3608.549044	774.7265234	613.6657561	582.4687767	1040.193392	290.2203077	571.6474298	507.7084308	914.1419993	725.9863167	1854.213635	1027.940682	138.943713	325.6670384	483.1130334	813.4307386	628.7295835	469.5814862	549.4147526	1010.930136	233.4321433
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Pubchem CID	KEGG_ID	REFMET_ID
(S)-2-Methyl-1-butanol	2723602		RM0156401
2-Deoxy-D-glucose 6-phosphate	440992	C06369	RM0155888
2-Oxovaleric acid	74563	C06255	RM0153678
2-Phosphoglyceric acid	439278	C00631	RM0136217
"3',5' cyclic AMP"	6076	C00575	RM0135874
4-Hydroxy-L-glutamic acid	439902	C03079	RM0132180
5'-Methylthioadenosine	439176	C00170	RM0136067
Aconitic acid	643757	C00417	RM0021619
Adenine	190	C00147	RM0049281
Adenylosuccinic acid	447145	C03794	RM0137319
Arginine	6322	C00062	RM0135963
Asparagine	6267	C00152	RM0135724
Aspartic acid	5960	C00049	RM0135905
Carbamoylaspartate	93072	C00438	RM0037601
Carglumic acid	121396	C05829	RM0013709
Carnitine	10917	C00487	RM0008606
CDP	6132	C00112	RM0138946
Chorismic acid	12039	C00251	RM0153397
Citrulline	9750	C00327	RM0136022
CMP	6131	C00055	RM0138923
Creatine	586	C00300	RM0135876
Creatinine	137319715	C00791	RM0028430
Cystathionine	439258	C02291	RM0135885
Dihydroorotic acid	439216	C00337	RM0136213
DL-O-Phosphoserine	106	C01005	RM0131854
D-Sedoheptulose 7-phosphate	165007	C05382	RM0155901
dTDP	164628	C00363	RM0136085
dTTP	64968	C00459	RM0032432
FAD	643975	C00016	RM0138943
"Fructose 1,6-bisphosphate"	172313	C00354	RM0109018
gamma-Glutamylcysteine	123938	C00669	RM0136036
Glucoheptonic acid	25588		RM0012559
Glutamic acid	33032	C00025	RM0135893
Glutamine	5961	C00064	RM0012560
Glutathione	124886	C00051	RM0135889
Glyceric acid	439194	C00258	RM0135902
Glycerol-3-Phosphate	439162	C00093	RM0160118
Guanine	135398634	C00242	RM0018303
Histidine	6274	C00135	RM0129894
Homocitric acid	439459	C01251	RM0136229
Hypoxanthine	135398638	C00262	RM0135895
IDP	135398651	C00104	RM0043289
IMP	135398640	C00130	RM0000534
Kynurenine	161166	C00328	RM0132226
Lactic acid	107689	C00186	RM0135904
Maleic acid	444266	C01384	RM0153373
Malic acid	222656	C00149	RM0135894
Methionine	6137	C00073	RM0161726
Myo-inositol	892	C00137	RM0136735
N-Acetylaspartic acid	65065	C01042	RM0136005
N-Acetyl-Asp-Glu	71120	C12270	RM0027165
N-Acetylglutamic acid	70914	C00624	RM0136738
N-Acetylneuraminic acid	445063	C19910	RM0135920
NAD+	5892	C00003	RM0133217
NADH	439153	C00004	RM0136399
NADP	5885	C00006	RM0133216
Oxidized glutathione	65359	C00127	RM0139022
Oxoglutaric acid	51	C00026	RM0135911
Pantothenic acid	6613		RM0136730
Phosphoenolpyruvic acid	1005	C00074	RM0060576
Phosphoethanolamine	1015	C00346	RM0060581
Proline	145742	C00148	RM0135899
Pyruvic acid	1060	C00022	RM0134967
Quinolinic acid	1066	C03722	RM0135916
Riboflavin	493570	C00255	RM0135919
S-Adenosylhomocysteine	439155	C00021	RM0136025
Serine	5951	C00065	RM0032433
Sphinganine	91486	C00836	RM0135445
Succinic acid	1110	C00042	RM0134982
Taurine	1123	C00245	RM0118223
Taurocholic acid	6675	C05122	RM0033602
Threonine	6288	C00188	RM0135900
trans-4-Hydroxyproline	5810	C01157	RM0128618
Tryptophan	6305	C00078	RM0136024
Tyrosine	6057	C00082	RM0135896
UDP	6031	C00015	RM0135932
UDP-GlcNAc	445675	C00043	RM0133219
UMP	6030	C00105	RM0135929
Uracil	1174	C00106	RM0135934
Uridine	6029	C00299	RM0135933
UTP	6133	C00075	RM0160877
Xanthine	1188	C00385	RM0135930
Xanthosine	64959		RM0161017
METABOLITES_END
#END