#METABOLOMICS WORKBENCH cararolopes_20250320_054311 DATATRACK_ID:5751 STUDY_ID:ST003885 ANALYSIS_ID:AN006381 PROJECT_ID:PR002436
VERSION             	1
CREATED_ON             	April 30, 2025, 10:41 am
#PROJECT
PR:PROJECT_TITLE                 	Respiration defects limit serine synthesis required for lung cancer growth and
PR:PROJECT_TITLE                 	survival
PR:PROJECT_SUMMARY               	Mitochondrial function supports energy and anabolic metabolism. Pathogenic
PR:PROJECT_SUMMARY               	mitochondrial DNA (mtDNA) mutations impair these processes, causing
PR:PROJECT_SUMMARY               	mitochondrial diseases. Their role in human cancers is less clear; while some
PR:PROJECT_SUMMARY               	cancers harbor high mtDNA mutation burden, others do not. Here we show that a
PR:PROJECT_SUMMARY               	proofreading mutant of DNA polymerase gamma (PolGD256A) increases the mtDNA
PR:PROJECT_SUMMARY               	mutation burden in non-small-cell lung cancer (NSCLC). This mutation promotes
PR:PROJECT_SUMMARY               	the accumulation of defective mitochondria, reduces tumor cell proliferation and
PR:PROJECT_SUMMARY               	viability, and improves cancer survival. In NSCLC, pathogenic mtDNA mutations
PR:PROJECT_SUMMARY               	enhance glycolysis and create a glucose dependency to support mitochondrial
PR:PROJECT_SUMMARY               	energy, but at the expense of a lower NAD⁺/NADH ratio that hinders de novo
PR:PROJECT_SUMMARY               	serine synthesis. Thus, mitochondrial function in NSCLC is essential for
PR:PROJECT_SUMMARY               	maintaining adequate serine synthesis, which in turn supports the anabolic
PR:PROJECT_SUMMARY               	metabolism and redox homeostasis required for tumor growth, explaining why these
PR:PROJECT_SUMMARY               	cancers preserve functional mtDNA.
PR:INSTITUTE                     	Rutgers Cancer Institute
PR:LAST_NAME                     	Cararo Lopes
PR:FIRST_NAME                    	Eduardo
PR:ADDRESS                       	10 LANDING LN, New Brunswick, NJ, 08901, USA
PR:EMAIL                         	edu.llopes@gmail.com
PR:PHONE                         	732-235-5795
#STUDY
ST:STUDY_TITLE                   	Respiration defects limit serine synthesis required for lung cancer growth and
ST:STUDY_TITLE                   	survival - Effect of Polg mutation in NSCLC tumor derived lines (TDCLs)
ST:STUDY_SUMMARY                 	This study investigates the impact of mtDNA mutation burden induced by the
ST:STUDY_SUMMARY                 	PolGD256A mutation in NSCLC. Using in vitro models (TDCLs), we characterized we
ST:STUDY_SUMMARY                 	collected conditioned medium to mesure glucose and serine consumption. Here we
ST:STUDY_SUMMARY                 	found that mitochondria impairment cause more use of glucose and less use of
ST:STUDY_SUMMARY                 	serine from the culture medium. KP: NSCLC TDCLs generated from conditional
ST:STUDY_SUMMARY                 	animals PGKP: NSCLC TDCLs generated from conditional animals bearing PolG
ST:STUDY_SUMMARY                 	mutation
ST:INSTITUTE                     	Rutgers University
ST:DEPARTMENT                    	Rutgers Cancer Institute
ST:LABORATORY                    	Eileen White
ST:LAST_NAME                     	Cararo Lopes
ST:FIRST_NAME                    	Eduardo
ST:ADDRESS                       	195 Little Albany Street
ST:EMAIL                         	edu.llopes@gmail.com
ST:PHONE                         	732-235-5795
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Male and female
#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           	-	FM_2_Fresh Media_No	Conditioned media:No | Sample source:TDCLs from NSCLC | Genotype:Fresh Media	RAW_FILE_NAME(Raw)=FM_2
SUBJECT_SAMPLE_FACTORS           	-	FM_3_Fresh Media_No	Conditioned media:No | Sample source:TDCLs from NSCLC | Genotype:Fresh Media	RAW_FILE_NAME(Raw)=FM_3
SUBJECT_SAMPLE_FACTORS           	-	M11_1_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M11_1
SUBJECT_SAMPLE_FACTORS           	-	M11_2_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M11_2
SUBJECT_SAMPLE_FACTORS           	-	M11_3_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M11_3
SUBJECT_SAMPLE_FACTORS           	-	M12_1_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M12_1
SUBJECT_SAMPLE_FACTORS           	-	M12_2_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M12_2
SUBJECT_SAMPLE_FACTORS           	-	M12_3_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M12_3
SUBJECT_SAMPLE_FACTORS           	-	M13_1_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M13_1
SUBJECT_SAMPLE_FACTORS           	-	M13_2_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M13_2
SUBJECT_SAMPLE_FACTORS           	-	M13_3_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M13_3
SUBJECT_SAMPLE_FACTORS           	-	M14_1_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M14_1
SUBJECT_SAMPLE_FACTORS           	-	M14_2_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M14_2
SUBJECT_SAMPLE_FACTORS           	-	M14_3_KP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	RAW_FILE_NAME(Raw)=M14_3
SUBJECT_SAMPLE_FACTORS           	-	M41_1_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M41_1
SUBJECT_SAMPLE_FACTORS           	-	M41_2_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M41_2
SUBJECT_SAMPLE_FACTORS           	-	M41_3_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M41_3
SUBJECT_SAMPLE_FACTORS           	-	M42_1_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M42_1
SUBJECT_SAMPLE_FACTORS           	-	M42_2_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M42_2
SUBJECT_SAMPLE_FACTORS           	-	M42_3_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M42_3
SUBJECT_SAMPLE_FACTORS           	-	M43_1_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M43_1
SUBJECT_SAMPLE_FACTORS           	-	M43_2_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M43_2
SUBJECT_SAMPLE_FACTORS           	-	M43_3_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M43_3
SUBJECT_SAMPLE_FACTORS           	-	M44_1_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M44_1
SUBJECT_SAMPLE_FACTORS           	-	M44_2_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M44_2
SUBJECT_SAMPLE_FACTORS           	-	M44_3_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M44_3
SUBJECT_SAMPLE_FACTORS           	-	M61_1_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M61_1
SUBJECT_SAMPLE_FACTORS           	-	M61_2_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M61_2
SUBJECT_SAMPLE_FACTORS           	-	M61_3_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M61_3
SUBJECT_SAMPLE_FACTORS           	-	M62_1_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M62_1
SUBJECT_SAMPLE_FACTORS           	-	M63_3_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M63_3
SUBJECT_SAMPLE_FACTORS           	-	M64_1_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M64_1
SUBJECT_SAMPLE_FACTORS           	-	M64_2_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M64_2
SUBJECT_SAMPLE_FACTORS           	-	M64_3_PGKP_Yes	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	RAW_FILE_NAME(Raw)=M64_3
#COLLECTION
CO:COLLECTION_SUMMARY            	To determine the absolute concentrations of glucose and serine in the culture
CO:COLLECTION_SUMMARY            	medium, we extracted metabolites from both fresh medium and conditioned medium
CO:COLLECTION_SUMMARY            	after 72 hours of exposure to KP and PGKP TDCLs.
CO:SAMPLE_TYPE                   	Culture Media
CO:VOLUMEORAMOUNT_COLLECTED      	400uL of organic phase of metabolites extraction
CO:STORAGE_CONDITIONS            	-80℃
CO:COLLECTION_VIALS              	1.5 mL Eppendorf tubes
CO:STORAGE_VIALS                 	1.5 mL Eppendorf tubes
#TREATMENT
TR:TREATMENT_SUMMARY             	Conditioned culture media exposed to 72h of PGKP and KP TDCLs.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Conditioned culture media exposed to 72h of PGKP and KP TDCLs. The analyses
SP:SAMPLEPREP_SUMMARY            	presented in this study were performed using the conditioned medium derived from
SP:SAMPLEPREP_SUMMARY            	the cell culture described in study 5752. The objective was to identify
SP:SAMPLEPREP_SUMMARY            	metabolites synthesized from glucose in the culture medium. In the table, where
SP:SAMPLEPREP_SUMMARY            	the genotype of the samples is specified as “Fresh medium,” it refers to
SP:SAMPLEPREP_SUMMARY            	unconditioned culture medium (not exposed to cells), which serves as a baseline
SP:SAMPLEPREP_SUMMARY            	for metabolite analysis of the conditioned medium from KP and PGKP TDCLs.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Conditioned medium from NSCLC TDCLs.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters XBridge BEH Amide (150 × 2.1mm, 2.5um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 20mM acetic acid; 40mM ammonium hydroxide (pH 9.4)
CH:SOLVENT_B                     	20% water/80% acetonitrile; 20mM acetic acid, 40mM ammonium hydroxide (pH 9.4)
CH:FLOW_GRADIENT                 	0 min, 100% B; 3 min, 100% B; 3.2 min, 90% B; 6.2 min, 90% B; 6.5 min, 80% B;
CH:FLOW_GRADIENT                 	10.5 min, 80% B; 10.7 min, 70% B; 13.5 min, 70% B; 13.7 min, 45% B; 16 min, 45%
CH:FLOW_GRADIENT                 	B; 16.5 min, 100% B; and 22 min, 100% B
CH:FLOW_RATE                     	300 μL/min
CH:COLUMN_TEMPERATURE            	25 °C
CH:METHODS_FILENAME              	Chromatography_method.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Maven
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Ion counts
MS_METABOLITE_DATA_START
Samples	FM_2_Fresh Media_No	FM_3_Fresh Media_No	M11_1_KP_Yes	M11_2_KP_Yes	M11_3_KP_Yes	M12_1_KP_Yes	M12_2_KP_Yes	M12_3_KP_Yes	M13_1_KP_Yes	M13_2_KP_Yes	M13_3_KP_Yes	M14_1_KP_Yes	M14_2_KP_Yes	M14_3_KP_Yes	M41_1_PGKP_Yes	M41_2_PGKP_Yes	M41_3_PGKP_Yes	M42_1_PGKP_Yes	M42_2_PGKP_Yes	M42_3_PGKP_Yes	M43_1_PGKP_Yes	M43_2_PGKP_Yes	M43_3_PGKP_Yes	M44_1_PGKP_Yes	M44_2_PGKP_Yes	M44_3_PGKP_Yes	M61_1_PGKP_Yes	M61_2_PGKP_Yes	M61_3_PGKP_Yes	M62_1_PGKP_Yes	M63_3_PGKP_Yes	M64_1_PGKP_Yes	M64_2_PGKP_Yes	M64_3_PGKP_Yes
Factors	Conditioned media:No | Sample source:TDCLs from NSCLC | Genotype:Fresh Media	Conditioned media:No | Sample source:TDCLs from NSCLC | Genotype:Fresh Media	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:KP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP	Conditioned media:Yes | Sample source:TDCLs from NSCLC | Genotype:PGKP
Glutamate	3404788.00	3367303.25	7035794.00	6653764.50	7403870.50	6970720.50	7774418.50	7598440.50	5383563.00	5912204.00	6835356.00	7009148.00	6660608.00	5890304.00	8159344.00	7710238.00	7849016.00	8016822.00	7235020.50	7763283.50	6265969.50	5797448.00	6841693.50	7771574.50	7124265.50	6875718.00	6987965.50	7002313.50	7023262.00	6124194.50	7641086.50	9109229.00	9496056.00	9412487.00
Histidine	727958.31	769529.81	316311.72	318912.78	404432.41	375538.09	507279.38	436759.84	238877.05	269069.75	324030.25	489614.53	434616.62	350713.00	566333.56	602078.50	559966.19	672104.19	566250.44	614570.62	592008.25	593066.69	678202.75	674844.69	552491.94	543448.50	516866.09	511632.25	517711.03	539240.81	494429.03	433639.47	565185.69	571435.56
1-Methyl-histidine	51110.77	62433.00	43045.14	42430.95	54394.59	53399.16	54655.90	54703.03	38626.45	51949.93	52164.20	58191.04	63856.31	53172.52	33111.65	35102.97	37229.95	40066.64	38959.81	37341.03	35416.53	35642.11	38139.61	31665.52	32276.89	33495.01	26458.96	43731.76	36988.75	39041.78	26822.23	21003.22	35437.06	45178.62
Asparagine	2739334.75	2897731.75	2001704.12	1855317.62	2006460.00	1925353.38	2272462.00	2120959.00	1396826.38	1658375.12	1818033.38	2143357.00	2061632.62	1805020.38	2698103.00	2616710.00	2691081.00	2909819.75	2551129.00	2679822.75	2754803.50	2707213.50	2815287.00	2642482.25	2467668.75	2420794.75	2270475.25	2418448.75	2302743.00	2511829.75	2938453.75	2279088.50	2444309.75	2513650.25
Aspartate	692464.06	748807.94	723706.44	725553.50	788583.69	697671.44	783952.50	763521.94	519124.91	620304.38	673985.19	909254.00	863841.19	707829.00	591042.06	568048.81	577433.19	724211.19	649229.38	639340.50	626327.50	572765.44	644025.69	659375.94	579868.06	571434.69	539711.25	592770.56	591360.69	651894.62	859671.81	755640.94	775230.19	774004.19
2-Aminoisobutyrate	162297.61	161552.19	177286.95	179782.89	152924.64	176802.45	172832.39	164567.69	164832.30	172859.92	163948.11	161181.75	160092.08	167398.70	65836.75	79418.43	82743.26	76006.51	70378.80	76033.80	79032.41	62275.89	86242.93	77566.59	76771.74	72530.45	65262.39	153834.69	140764.39	161510.25	149095.44	159693.89	163657.64	158398.86
4-Aminobutyrate (GABA)	135655.52	136471.98	425629.34	432047.91	383557.38	249696.08	286369.41	286049.97	221041.88	263126.50	303601.78	435647.38	465637.34	402801.72	291082.66	312814.28	294054.34	580847.31	578140.50	535979.69	228496.12	223804.42	238098.83	239073.05	230159.12	209523.70	296508.09	346118.84	315739.03	325802.34	402789.22	419128.91	382275.25	378675.91
Betaine	24515766.00	25488400.00	29043712.00	26599734.00	30101546.00	25739182.00	29470278.00	28443650.00	21951304.00	24436810.00	26301888.00	28322816.00	28626374.00	25188770.00	30105008.00	28875904.00	30109680.00	31864182.00	28987438.00	29541296.00	29874582.00	29987624.00	32795198.00	32664992.00	29553158.00	29067370.00	28579248.00	31159702.00	30649950.00	31108266.00	30421330.00	28270274.00	28246742.00	27381726.00
Leucine	26542808.00	27187614.00	7008984.00	6261312.50	7247198.50	8734745.00	10816131.00	9010947.00	3738065.25	4730320.50	4265290.50	9497939.00	8813902.00	8260273.50	23259394.00	21922168.00	23177360.00	25591602.00	24056816.00	24382114.00	26919696.00	24229750.00	27315874.00	26199882.00	25259270.00	23559898.00	22041744.00	23425214.00	22217546.00	24293704.00	24707326.00	18052942.00	19702378.00	19709710.00
Isoleucine	24740872.00	24979178.00	10144961.00	8602564.00	10281369.00	12627060.00	15496837.00	13270196.00	5685700.00	6888812.00	6321070.00	13963720.00	12714811.00	11845195.00	28493310.00	27246074.00	28461352.00	32126616.00	28688058.00	29933330.00	30662032.00	28091178.00	32442202.00	31810896.00	29942250.00	28917024.00	26764536.00	28021224.00	26196218.00	27950602.00	29437376.00	21780806.00	22869914.00	23158378.00
Adenosine	3526.68	4592.50	4473.48	5554.99	9710.79	5926.16	6038.50	5971.02	4788.34	3876.66	4191.18	4386.30	7389.96	3805.10	19679.29	19497.55	14825.34	6258.67	12081.89	7934.28	11085.88	9835.26	13356.36	8704.43	5873.54	7540.38	12560.55	8682.86	6034.95	6502.08	5211.80	4012.56	9824.68	10144.42
Citrulline	173431.22	205120.20	209737.44	205324.77	219552.64	190008.92	217820.17	202744.80	138831.92	177861.31	189645.36	212819.00	210385.73	198536.50	246990.70	219294.00	232648.11	237266.83	219822.17	218282.20	227220.39	219800.92	227456.20	241932.81	223240.39	198011.36	205336.11	196569.08	203690.36	191809.89	236376.55	187802.88	204138.27	193644.77
2-Hydroxypyridine	8839.25	9798.77	5854.62	11181.90	3360.72	6385.19	5866.66	13862.89	9181.66	11269.39	10152.00	10112.73	14223.86	14945.06	20355.25	15022.85	5470.69	14109.16	14288.14	8112.49	15922.34	19359.30	8206.65	10731.96	8844.43	12840.86	7171.54	9239.95	12251.18	13384.15	7964.69	9136.96	14336.69	5399.95
3-Methoxy-L-tyrosine	2311.61	3021.24	1850.45	7384.79	2400.48	1895.32	2767.58	2418.49	1859.18	2087.55	2556.17	2206.34	4827.37	2751.64	2072.11	1923.41	2172.98	2417.89	1743.00	2317.20	3048.32	3027.69	1875.94	3252.85	2574.43	2356.27	2085.17	2954.56	1856.18	2528.13	3044.67	5280.45	2216.62	2084.55
3-methyl-histidine	226100.25	252489.33	196254.62	196873.25	223443.30	216223.95	251016.05	250253.83	151918.86	182787.98	212716.12	234842.94	255322.17	197722.12	238557.38	250083.20	234201.67	294707.25	214799.30	229300.11	217291.88	232537.08	248109.81	235975.36	206056.17	187066.33	164336.41	196633.19	170599.73	212638.00	183472.55	80515.45	190369.64	206679.62
4-Acetamidobutyrate	130150.59	137518.02	166172.83	143845.81	178941.19	138232.58	157428.95	182318.38	67694.52	127951.15	148256.58	165967.27	161468.42	122793.73	170605.12	165666.92	158197.77	194931.95	144659.17	135036.77	128286.12	131454.12	374832.00	451316.34	312932.62	142523.48	126263.60	256265.50	222364.08	214369.55	234008.08	160042.27	177054.06	144670.42
4-Guanidinobutyrate	178765.58	168595.25	353488.50	303817.53	298596.16	199470.75	225446.95	221100.95	237537.86	241003.25	275455.75	292399.38	306320.88	280600.50	214515.92	209175.80	201166.75	214298.50	206544.69	214192.81	204095.39	187821.67	211451.70	197765.80	180151.55	165654.08	214166.75	212308.27	193153.58	190566.61	173701.20	198273.38	185246.69	229669.12
4-Quinolinecarboxylate	2507.61	2120.80	21922.01	18864.95	19024.22	21351.15	17767.28	22549.83	20761.37	21557.10	20770.53	25554.67	22904.30	20155.22	50024.75	47445.58	46990.30	35682.51	33349.22	38213.47	32563.06	25655.27	33534.35	54240.37	57010.92	46474.57	44456.95	62356.64	45638.86	31027.09	13588.36	26453.20	39692.42	37863.14
5-Aminolevulinate	7372991.50	7746764.00	8922063.00	8264650.50	7921200.50	8576161.00	10150283.00	9120848.00	6368011.50	7336898.00	8559083.00	9067093.00	9516113.00	7899489.50	9249337.00	9508888.00	9843671.00	10256293.00	9340751.00	9271189.00	9282398.00	9055681.00	9650637.00	9054775.00	9377783.00	8385346.50	8139075.50	9262970.00	8958517.00	9129090.00	10193892.00	8882774.00	7636958.50	8521884.00
Adenine	36141.28	39591.43	41631.42	35404.40	28977.21	25528.72	29500.58	35158.06	27182.31	22821.52	21306.18	26906.49	18832.73	17929.92	110168.72	54330.26	38900.46	35349.30	28590.71	44719.42	47661.52	38941.54	43415.43	22923.89	28486.15	27120.55	49931.73	33578.52	35507.88	34146.93	23317.38	17189.33	50005.02	31669.92
Alanine	43172.59	27964.25	32161.53	0.00	204790.75	87327.01	24597.26	0.00	33498.21	0.00	0.00	0.00	0.00	0.00	0.00	0.00	11987.02	0.00	25976.95	0.00	19802.66	0.00	0.00	0.00	34618.68	0.00	13915.35	0.00	0.00	42591.99	0.00	64286.99	0.00	0.00
Allantoin	8545.27	4739.34	7590.15	7530.44	9875.48	5299.61	8052.30	4904.59	2351.21	3165.60	5442.46	4437.04	7991.12	5035.29	2278.70	5818.09	4875.17	7591.28	4544.22	3016.58	4157.76	4552.23	7562.19	5668.94	2802.80	2273.54	3768.70	5553.64	5099.15	6155.97	2769.89	0.00	3836.28	5142.78
Arginine	422039.00	463485.88	355101.75	361436.16	374644.09	134567.97	400356.12	407674.00	346118.88	332622.34	359698.62	161665.84	394334.53	356237.22	103899.21	103564.71	103616.87	108520.71	92417.47	93949.57	91656.63	104487.34	91048.60	85355.16	75240.74	72372.68	75234.21	129483.48	118685.60	123681.22	305520.41	100079.05	377394.34	372183.88
Biotin	42173.51	53131.41	87001.46	83291.41	98387.31	71865.01	93143.21	82019.54	56788.04	69166.96	80279.78	95193.97	83356.09	77458.45	111345.62	107799.84	118858.10	116677.66	108206.46	120818.09	110561.65	95827.03	119927.41	142740.28	117335.10	105034.04	108588.93	121321.30	112233.78	97338.74	103836.48	79128.59	91725.98	84262.45
Caproic acid	84651.30	89195.84	55508.05	77223.24	41629.02	61451.18	77916.14	75758.02	70327.57	64344.27	81822.91	79733.88	80059.36	88003.06	70732.84	66148.31	64315.73	59704.07	71455.47	62336.61	74545.90	74911.35	57012.08	64926.46	56980.52	48087.33	62000.20	77081.46	85022.52	58843.08	71519.12	64753.91	61179.80	55767.61
Carnitine	4479410.50	4770528.50	5020330.00	4611439.50	5186236.00	4574750.50	5415770.00	5052382.00	3391876.00	3942012.25	4316903.50	5226663.50	5026148.50	4451966.50	5292200.50	5009894.50	5210759.50	5847158.00	5241593.00	5421208.00	5179937.50	5359845.50	5677346.50	6091336.50	5684800.00	5450583.50	5146838.50	5462983.50	5197964.00	5547625.00	4828088.50	5300799.50	5236329.50	5497216.50
Carnosine	88009.50	101470.48	107193.23	88193.15	113414.09	99288.85	101785.34	100433.06	79485.20	86507.20	102745.98	113631.07	104962.54	99158.69	94012.90	80462.26	90723.60	105291.26	88617.76	84067.52	83506.57	90587.77	94763.60	106596.49	86934.70	90373.66	78023.50	81786.74	81402.91	84126.09	127177.77	98439.31	107953.55	107301.74
Choline	71223384.00	75144808.00	5022861.00	3733235.00	5132344.50	22545224.00	31209146.00	23169690.00	1035694.94	1332905.12	1138865.88	5105264.00	4124276.00	4051128.00	65044748.00	62921612.00	63226288.00	61724032.00	57216388.00	57341516.00	61642848.00	61534308.00	64535376.00	70070424.00	63756588.00	63495248.00	58709988.00	59568336.00	56745908.00	56773664.00	50638784.00	28865816.00	33090704.00	31694202.00
Creatine	28721634.00	29592728.00	20337064.00	18814906.00	19247592.00	24273136.00	27228566.00	24745918.00	18445790.00	22117078.00	24302232.00	20372626.00	20697202.00	18200518.00	25631632.00	25534190.00	25237502.00	30092534.00	26854730.00	26838150.00	30863298.00	30221210.00	33359438.00	29589912.00	29267942.00	26239120.00	25969806.00	32405690.00	30541854.00	32316686.00	24886080.00	28257232.00	24722382.00	28444978.00
Creatinine	13816451.00	14314169.00	14892671.00	14195531.00	15735281.00	13942268.00	15507640.00	15598041.00	12508132.00	13284229.00	15335240.00	16058267.00	15268804.00	13958579.00	14319507.00	13509756.00	13637611.00	14966091.00	13710593.00	14075632.00	14566823.00	13295747.00	15307643.00	15277557.00	13935569.00	13347881.00	13362028.00	15127833.00	13560520.00	14915821.00	11689013.00	12719253.00	14042921.00	14045976.00
Cystathionine	6506.81	3028.01	7417.90	7504.52	7977.51	3057.57	8438.42	6041.56	2509.73	2680.61	2614.55	7021.16	3476.49	2866.26	1674.52	1740.36	2180.95	3388.97	2198.21	3423.24	2203.77	2795.05	1716.02	2456.00	2423.90	3106.65	1856.48	3282.81	1999.58	2402.71	3321.55	4752.79	4531.10	4153.15
Cystine	882594.00	890458.50	333151.88	311377.09	369097.00	355633.88	441304.22	408407.75	277918.72	354821.88	404087.78	619764.25	553108.19	426940.62	403006.91	381990.38	436669.72	457055.47	408186.25	395051.97	560510.44	529209.81	590465.00	459629.00	433113.78	397535.84	348258.59	384462.84	367708.78	527204.12	511526.75	482997.03	574970.44	589357.81
Cytidine	70730.27	78640.86	27959.47	27632.29	28676.66	19734.26	28105.37	29964.82	33150.64	19952.26	36242.91	27205.19	29106.77	17075.67	45281.67	44466.15	42564.16	24110.31	27167.20	29664.68	53376.70	56573.09	60027.96	27825.37	30008.85	22637.59	36074.55	33142.84	34192.85	30328.34	27050.13	23616.31	13117.47	30235.59
Cytosine	64465.88	69954.45	91522.54	99428.81	117603.20	232182.19	268500.19	247118.38	274985.16	309125.38	354147.84	110126.26	95036.59	95232.15	50064.84	48841.99	52289.14	59678.56	54210.59	53520.15	58452.27	70164.38	67049.15	109039.78	88881.88	85962.73	122526.25	112479.84	117622.26	50204.19	58172.02	55643.51	42624.00	38442.36
Deoxycarnitine	348863.69	360237.66	444832.50	366747.72	461360.66	355201.47	404406.41	385518.03	261487.00	303696.66	352325.00	411531.38	376792.59	338135.66	463619.50	462479.34	456722.12	452495.66	449940.84	448897.84	444885.03	458936.22	474459.72	498614.09	463956.62	444365.09	432100.75	421417.66	429740.91	486401.97	473771.72	511932.84	522298.59	558295.06
Deoxycytidine	18729.73	20472.84	38982.93	32726.04	37173.33	84000.63	91769.16	84771.59	97510.77	106122.91	123474.74	31419.97	32841.98	32170.63	14805.92	15460.58	17327.18	19675.81	17125.51	17616.86	21202.59	22009.22	19955.28	38189.39	29954.84	31078.32	40468.36	37633.11	33910.01	13466.43	11877.20	3913.37	10689.68	11255.30
Diethanolamine	173292.75	189056.67	343169.06	197152.83	165034.08	199421.58	193775.55	186400.67	171778.22	169983.33	196245.06	179026.58	187990.19	188512.55	256807.44	209879.95	206260.06	214727.58	197123.61	209885.61	220377.98	336399.34	208227.92	220901.20	206496.06	191979.39	206833.23	213256.00	182305.64	213363.98	206455.30	180689.30	175746.98	184266.70
Folic acid	16530.27	17085.39	18936.57	21535.12	20161.62	19104.83	22986.95	20622.54	18167.23	16884.00	18826.07	19905.56	23969.65	18640.81	19370.60	15639.81	16073.59	15630.11	15122.92	12018.03	15147.85	17594.65	16554.04	21926.13	15691.76	13981.13	16856.85	15996.57	17131.42	18363.72	18593.09	17280.48	20717.40	17657.63
Galactosamine	23991.47	20405.25	7146.50	8300.14	8635.10	10926.99	11810.97	13832.77	11876.39	17016.86	19445.16	16163.23	10100.61	9136.49	9318.67	27895.02	3480.34	3610.28	3037.97	2958.78	5610.70	3642.59	5277.19	8009.26	4849.02	5124.99	6824.75	4599.04	5237.98	7314.68	5221.60	4439.71	4543.29	5240.40
Glucosamine 6-sulfate	235306.62	241893.83	242663.45	256336.33	251647.38	247309.02	250088.33	242141.17	255734.45	269101.22	250248.88	252135.62	249441.30	244660.89	213531.58	199430.80	204160.12	202202.86	193004.17	209893.00	221773.58	200649.30	210909.48	207033.25	194411.11	210484.52	195037.77	169829.20	192906.48	207683.42	265088.97	238631.25	244338.73	243063.12
Glutamine	36220580.00	37068864.00	528000.56	409963.09	597026.94	2545961.00	4028210.00	2515722.25	282476.91	331440.03	289386.47	1142940.38	919978.50	964900.06	12730641.00	11877907.00	12772577.00	16837910.00	14564461.00	14529523.00	23011808.00	22563062.00	24435770.00	17628590.00	15789552.00	16614379.00	11393068.00	11376397.00	10804696.00	18201078.00	20291334.00	8097917.50	7500832.00	7370366.50
Glutaryl-carnitine	18237.54	18457.45	18809.75	18718.88	18832.03	18512.59	22804.90	21828.99	15628.92	18144.09	19159.59	20660.40	24715.32	20617.72	19592.02	17283.93	19076.32	18267.44	16255.75	16118.57	16659.73	17392.78	18933.57	18804.75	17580.36	15701.49	18005.51	18222.74	18264.48	20593.29	19523.86	17229.16	17049.76	16871.67
Glycerol 3-phosphate	0.00	0.00	1229.01	1854.36	1098.42	2411.25	1648.68	2805.76	2670.26	5897.38	6878.91	2689.41	1378.61	2120.41	9265.72	10540.39	9501.32	6812.93	4765.07	2758.25	14576.12	14721.67	19615.88	12203.34	9678.42	8427.23	3238.26	6061.56	2041.82	5524.96	1760.64	6071.03	7885.08	7345.59
Guanidineacetic acid	85467.73	75155.75	1947335.38	1812851.62	1805791.62	389156.47	397125.75	453396.03	3068388.00	3140348.25	4294343.50	2142349.25	2309659.00	1841009.88	112127.00	88984.45	108196.91	171690.05	162853.27	162637.44	1680570.38	1450360.62	1652810.12	138883.89	156572.45	133101.50	434572.00	397364.22	417978.34	1189769.12	461633.34	326539.72	273509.72	326157.47
Guanine	2583.12	2992.30	47007.25	36585.57	46125.09	35507.16	39582.32	41495.41	40305.62	33688.32	54522.11	17470.57	15293.66	14702.00	83576.23	73807.93	73407.57	63522.59	61102.46	74435.31	47568.78	50659.08	55293.84	29325.22	42218.39	33783.00	47750.67	58688.89	55756.46	38599.98	19404.95	16783.29	24033.52	25036.17
Homocystine	1414.61	0.00	11989.53	8417.22	14265.74	9000.11	13780.87	13494.91	7121.70	7435.82	12557.53	17377.96	15658.43	11489.41	16155.16	16900.13	18260.86	21023.56	18800.97	16271.08	15814.60	15836.04	18470.45	15377.23	13561.90	11786.33	11233.06	16531.86	11362.47	12702.29	17873.21	14175.27	16416.66	14452.31
Threonine	1397340.62	1431199.00	280677.91	252626.44	294040.41	345751.50	446031.09	347647.53	140560.89	170206.34	185273.19	321580.66	281363.91	281555.50	1198116.88	1114729.12	1195738.12	1323206.12	1103568.88	1147681.00	1416348.00	1296706.50	1413526.88	1235938.38	1115457.12	1092427.12	1017233.31	1088932.38	1094504.12	1185620.88	1195698.38	860329.19	899149.19	918703.81
Hypoxanthine	556129.94	568568.06	38072.53	31876.84	41249.99	32226.28	39527.46	41980.30	55152.68	52865.11	92478.19	22854.65	21870.82	20147.29	673134.44	642303.69	632690.31	148848.64	154156.08	216053.64	278204.03	220403.50	294070.03	48021.61	72139.59	47939.21	68735.02	78887.82	101254.15	76590.48	34828.94	85428.99	93819.63	95952.48
Indole-3-acetaldehyde	12877.88	3872.15	49053.36	45633.56	43498.81	33126.44	42007.86	43438.38	26939.17	29052.73	37303.24	34257.58	31901.09	25654.23	14827.13	18689.72	17938.21	29717.17	37801.58	33282.36	37509.38	37582.68	36000.70	19963.77	10962.15	11951.95	20437.25	22303.23	20959.83	33862.59	42185.26	30890.12	29024.94	24746.77
Indole-3-acetate	225431.45	231172.80	71594.35	87022.12	79280.07	69631.63	85914.38	82939.27	85636.50	85991.77	93532.66	109115.21	102000.13	95452.71	108119.63	85693.76	89081.20	91799.09	92122.50	98035.52	95778.54	105693.24	106684.90	88740.16	86465.82	88530.59	101902.26	98055.40	97179.26	90125.50	108111.93	92865.94	100700.70	91485.48
Kynurenine	29645.11	33267.57	27371.72	31322.46	31260.98	35605.36	31362.43	32450.81	27379.06	27401.12	28912.77	35197.17	29905.41	26730.43	38918.43	30275.76	34517.70	36976.54	31240.54	32065.03	32722.34	33057.10	37568.27	35132.14	33186.59	29566.65	36572.12	30270.62	33745.88	34192.95	31875.79	26514.02	31991.18	31377.74
Methionine	3952475.75	4083380.75	642618.44	548039.19	686416.19	1023788.31	1359114.62	1115076.62	442431.66	518337.47	547920.25	904289.31	783850.56	747490.50	3613099.00	3442238.75	3594959.25	3891882.75	3328138.00	3507796.25	4137261.25	4038361.75	4506742.50	4318133.50	4073928.25	3706565.00	3393123.00	3603089.75	3507036.75	3650978.00	3601555.75	2443172.00	2586207.00	2506504.25
Methylnicotinamide	0.00	2019.31	3372.05	2185.43	4930.04	2935.80	1585.99	1447.94	0.00	2582.77	4565.75	264.02	2858.40	1417.82	3635.23	4940.92	8650.15	0.00	5226.80	3673.62	3611.62	3548.56	5886.39	6324.83	5552.90	7763.63	5330.32	5596.91	6077.01	5235.52	6954.88	1553.18	2745.26	1270.72
N-Acetyl-Galactosamine	2704.60	3102.28	4184.32	8372.38	6098.12	6138.85	2647.51	3222.86	2191.15	1879.02	6003.32	6317.49	5137.69	3888.92	6746.44	6958.65	5203.12	3098.73	5746.58	3083.65	6137.55	5109.68	4087.64	3434.93	7178.71	5347.60	7319.61	6503.46	2262.26	5358.97	7339.64	8428.65	6405.91	3754.44
N-Acetylneuraminic acid	23292.82	21593.60	29401.82	25835.96	28793.88	28878.95	26113.27	26960.10	25822.64	27245.19	24644.06	27367.93	30690.09	24234.41	22146.84	26867.08	26845.75	29383.83	25845.31	24679.20	27856.90	23718.18	30736.49	27026.81	25115.26	27663.38	21816.56	20854.76	23011.90	22901.54	31258.03	25828.70	28801.56	26563.49
N-Methyl-L-glutamate	45329.06	52699.44	8089.55	9956.42	5920.89	14121.28	18505.81	12983.45	18103.27	21438.31	29875.23	14893.28	10395.26	9170.10	8078.27	10812.23	9660.62	6674.59	8643.81	10894.24	5164.36	9470.92	15305.19	14362.24	5622.95	11874.86	10770.45	16419.74	5924.69	12070.30	13634.62	6629.20	5102.08	5007.54
Nicotinamide	1951101.62	2064997.00	1704556.12	1650569.50	1794259.38	1527422.00	1818270.88	1555098.62	1416522.00	1422212.88	1579137.00	1711336.12	1787158.12	1690921.38	2345195.50	1989937.00	2348397.75	2380184.25	2231158.75	2213783.25	2207371.00	2109142.25	2266707.75	2551796.50	2069025.50	2036234.00	2451890.75	2347385.00	2458751.25	2309795.25	1946843.00	1976600.38	1909455.50	1888767.38
Nicotinic acid	5737.95	4612.53	5014.61	2736.88	7547.29	5344.67	4997.47	5817.45	8245.43	5462.95	5719.94	3924.36	4722.22	1956.47	4038.87	3370.39	3135.34	3727.16	5124.60	5078.69	6803.84	4740.56	7895.15	5483.74	4748.27	6206.87	4906.55	5685.77	6387.94	5709.41	10992.18	10434.98	7221.73	6805.23
O-Acetyl-L-carnitine	1051972.38	1128900.25	961301.81	942554.25	1026024.75	1006814.06	1067752.50	1101919.62	867590.75	1050711.88	1122668.25	1129504.12	1041437.69	909615.19	1418653.88	1343685.50	1367967.62	1181126.00	1063737.62	1147538.88	1164317.12	1071944.00	1192521.00	1209463.38	1110301.62	1098680.38	1206393.75	1374813.88	1386620.50	1202245.50	898490.25	892919.44	959839.00	980216.50
Ornithine	307990.62	297526.84	723278.81	740853.31	933586.19	742479.44	772001.44	798000.31	603052.88	749898.19	837664.31	1074227.38	921111.50	755185.44	527153.44	536740.31	616390.12	645053.12	611814.31	599137.88	592472.31	617032.69	736337.81	574278.19	529765.50	512333.22	537065.56	577010.12	559520.56	616540.56	749805.19	406635.59	694482.19	706165.69
Phenylalanine	7182625.50	7356286.50	687404.88	581540.94	716924.25	1092521.88	1515739.50	1024762.31	143995.02	216282.62	158304.39	894104.25	808608.56	787193.56	5483921.50	5265131.50	5429771.50	5628260.00	5276550.00	5367589.50	6679200.00	6364759.50	6708163.50	6142302.00	5704357.50	5538448.00	5210121.50	5514482.00	5175153.50	5799912.50	5416140.00	3652229.75	4248850.00	4347846.00
Phosphocholine	1915.64	4915.13	96166.78	91601.59	113558.70	41731.00	48591.45	55623.73	63603.74	75054.19	86620.73	141049.31	129946.85	113792.96	62335.65	53634.98	57516.78	87485.59	79963.45	82438.27	81437.35	77259.88	87932.06	67269.37	71958.40	60291.36	61152.23	76277.06	71360.87	93155.62	254868.33	158515.38	199272.61	195602.30
Proline	7944668.50	7935542.50	6112472.00	6009196.00	5943397.50	4357428.50	4605011.50	4409505.50	4536655.50	5077558.00	4899326.00	6245553.50	6064286.00	5821893.50	18337358.00	18393262.00	19081870.00	18491976.00	17126842.00	17799944.00	18566042.00	17886632.00	18576854.00	19497394.00	19621950.00	18721280.00	18533928.00	15594317.00	14455429.00	13342776.00	10874325.00	12214493.00	12406155.00	12335888.00
Pyridoxal	17741.94	18575.94	763981.44	735148.06	792225.00	279556.84	336511.47	366505.25	545456.56	623055.69	766045.81	712630.00	700099.31	604341.62	985231.75	961953.69	934910.50	766219.31	686487.94	716346.44	553964.06	525123.44	605488.19	757071.75	774478.06	649284.31	609146.44	791470.81	788892.19	454056.16	443579.00	649328.25	760413.50	670374.56
Pyridoxine	8822964.00	9027852.00	6328224.00	6174205.50	6463362.00	7685034.50	8423301.00	8255764.50	4816950.00	5332057.50	5634157.50	6934168.00	6422856.00	5961402.50	4746670.50	4632026.50	4818272.00	5939614.50	5307072.50	5527261.50	5963468.00	5751331.50	6351818.50	6355164.50	5471160.50	5283516.50	5525487.50	6077142.50	6188634.50	7001574.50	6167749.50	6612854.00	7097280.00	7006590.50
Pyroglutamate	11182.05	9655.67	17373.29	13384.81	18366.37	11308.06	13832.75	16216.64	7513.28	10848.45	12395.96	14413.06	18867.85	9747.90	14760.38	17435.64	15695.38	18354.41	14377.30	12641.75	16306.19	17970.06	29191.32	55898.17	28221.04	19423.22	18448.69	24222.40	20494.67	21774.74	28583.24	15968.72	16358.27	11667.11
Riboflavin	27485.86	26617.75	24851.72	21272.48	25140.63	17323.50	22632.44	23461.00	16979.66	16535.50	20807.47	29193.27	21477.08	21124.40	23757.04	25738.62	24197.95	32075.50	22333.55	27430.67	27967.17	24820.46	24514.49	25659.87	22259.72	26993.20	28648.69	23304.01	24430.39	23138.39	30857.98	26549.06	31099.52	23021.15
S-Adenosyl-homocysteine	5358.07	3585.46	4915.14	3662.29	3375.79	5388.82	3613.12	4132.66	5502.95	5579.91	5845.12	7719.37	4090.59	7870.69	8289.94	12431.96	10554.67	10485.73	14129.84	11549.21	9501.70	6914.75	10781.47	13592.42	4714.86	10425.37	12690.61	13403.66	11160.02	10288.79	3843.19	6954.39	8034.44	4793.44
Serine	1344334.62	1391290.88	50199.39	45538.54	48966.45	167382.89	215936.92	152180.73	37339.33	85573.13	50548.25	64043.53	63165.80	54836.48	769878.56	705650.06	749470.19	791026.69	763457.44	734491.81	925227.69	926014.56	981499.69	518260.16	462760.41	466919.41	496223.75	484942.75	474960.38	579834.69	533363.25	302855.09	338935.09	331378.22
Taurine	151504.89	156312.31	29162.31	24827.05	26792.89	31129.39	34554.06	23714.45	30964.66	29261.16	22668.36	29410.80	25140.77	24391.09	105066.43	105156.93	100148.49	102066.03	103593.12	102822.77	108220.71	111244.06	123797.82	128551.76	135312.77	131266.48	100707.24	112683.95	115391.59	120044.30	129409.41	142311.58	149178.64	156106.16
Thiamine	29327.64	18223.66	44963.65	50843.07	53665.72	41710.90	50694.38	42758.72	37419.11	19716.48	44763.47	26150.08	38097.27	22996.56	36338.69	32097.88	34707.88	23145.13	29135.41	35403.04	43813.58	45953.29	46339.08	34810.61	37100.32	20131.55	16744.72	40092.53	48629.26	38000.95	37489.81	35310.29	53420.84	30149.87
Trigonelline	59564.20	58463.86	63620.12	56897.18	77103.23	59088.75	67095.80	64702.34	56296.81	62553.92	57092.07	74376.40	62113.00	58123.64	76987.00	75161.62	75980.26	118087.71	82001.03	78795.07	77854.08	76750.37	87088.34	74584.71	75171.20	85552.59	109146.13	68322.30	77648.04	74060.35	71183.26	48591.77	64392.82	63802.78
Tryptophan	1372410.38	1464217.00	137321.81	118980.50	147473.36	226730.31	319675.88	230403.52	38818.72	48273.55	49593.54	196525.86	170355.14	167788.09	1548974.50	1413891.00	1493374.00	1528779.38	1379609.38	1416195.62	1728582.00	1634562.50	1763148.88	1522908.62	1417956.88	1381629.00	1225424.88	1165481.62	1009802.50	1140800.62	943041.94	582477.69	713613.56	758540.50
Tyrosine	2487672.25	2480748.25	862244.19	799341.31	906310.94	916835.50	1143079.12	994398.56	561715.56	673372.94	745429.31	1024461.31	927800.31	855359.50	2092900.12	1930905.12	2051930.12	2221148.75	1938285.88	2016704.12	2363485.25	2203646.75	2330096.25	2212707.25	2054819.38	2003242.12	1904735.38	1963912.50	1938726.62	2132636.75	2231417.75	1645952.12	1752945.00	1762391.88
Valine	6754624.00	6822688.00	1672172.00	1549882.38	1635195.50	1887421.88	2160231.25	1824842.62	1341462.62	1317282.62	1372238.62	1823064.88	1789341.00	1694744.50	4721689.50	4439322.00	4462632.50	4928108.50	4581828.50	4743953.50	5567518.50	5163420.50	5600704.00	5073439.50	4748902.50	4821777.50	4617476.50	5110099.50	4884693.50	5627560.50	5046272.50	4024516.00	4165065.25	4295772.50
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	medMz	med Rt
Glutamate	148.0600	8.8
Histidine	156.0760	8.84
1-Methyl-histidine	170.0920	9.66
Asparagine	133.0607	7.75
Aspartate	134.0440	8.98
2-Aminoisobutyrate	104.0710	6.61
4-Aminobutyrate (GABA)	104.0709	7.34
Betaine	118.0860	4.82
Leucine	132.1019	3.99
Isoleucine	132.1018	4.38
Adenosine	268.1030	2.78
Citrulline	176.1020	8.07
2-Hydroxypyridine	96.0448	1.96
3-Methoxy-L-tyrosine	212.0917	4.87
3-methyl-histidine	170.0922	7.83
4-Acetamidobutyrate	146.0810	4.85
4-Guanidinobutyrate	146.0920	6.71
4-Quinolinecarboxylate	174.0540	2.66
5-Aminolevulinate	132.0650	6.55
Adenine	136.0610	2.55
Alanine	90.0550	6.73
Allantoin	159.0510	3.14
Arginine	175.1180	13
Biotin	245.0940	4.4
Caproic acid	117.0910	1.97
Carnitine	162.1120	6.76
Carnosine	227.1130	8.89
Choline	104.1073	5.04
Creatine	132.0760	6.54
Creatinine	114.0660	2.83
Cystathionine	223.0740	10.16
Cystine	241.0300	10.05
Cytidine	244.0930	4.04
Cytosine	112.0500	3.22
Deoxycarnitine	146.1170	7.46
Deoxycytidine	228.0970	3.23
Diethanolamine	106.0860	5.82
Folic acid	442.1460	9.71
Galactosamine	180.0860	6.66
Glucosamine 6-sulfate	260.0430	5.71
Glutamine	147.0760	7.45
Glutaryl-carnitine	276.1430	8.56
Glycerol 3-phosphate	173.0200	9.72
Guanidineacetic acid	118.0610	6.63
Guanine	152.0560	3.42
Homocystine	269.0620	9.17
Threonine	120.0650	6.9
Hypoxanthine	137.0450	2.78
Indole-3-acetaldehyde	160.0750	1.69
Indole-3-acetate	176.0700	1.92
Kynurenine	209.0910	3.64
Methionine	150.0580	4.62
Methylnicotinamide	137.0700	5.84
N-Acetyl-Galactosamine	222.0960	4.64
N-Acetylneuraminic acid	310.1120	8.2
N-Methyl-L-glutamate	162.0750	6.7
Nicotinamide	123.0550	1.97
Nicotinic acid	124.0390	3.04
O-Acetyl-L-carnitine	204.1220	5.53
Ornithine	133.0970	10.7
Phenylalanine	166.0860	3.71
Phosphocholine	184.0730	11.21
Proline	116.0700	5.73
Pyridoxal	168.0650	2.51
Pyridoxine	170.0810	2.32
Pyroglutamate	130.0490	4.97
Riboflavin	377.1440	2.78
S-Adenosyl-homocysteine	385.1300	7.92
Serine	106.0500	7.66
Taurine	126.0210	5.52
Thiamine	265.1110	6.2
Trigonelline	138.0540	5.27
Tryptophan	205.0960	3.43
Tyrosine	182.0810	5.11
Valine	118.0860	5.4
METABOLITES_END
#END