#METABOLOMICS WORKBENCH micaelaroy_20211227_125030_mwtab.txt DATATRACK_ID:3009 STUDY_ID:ST002033 ANALYSIS_ID:AN003305 PROJECT_ID:PR001288
VERSION             	1
CREATED_ON             	January 3, 2022, 7:53 am
#PROJECT
PR:PROJECT_TITLE                 	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
PR:PROJECT_TITLE                 	blood cells and multiple organs
PR:PROJECT_SUMMARY               	Investigating the metabolic effects of radiation is critical to understand the
PR:PROJECT_SUMMARY               	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
PR:PROJECT_SUMMARY               	stem cell transplantation in the clinic or in laboratory studies), space travel,
PR:PROJECT_SUMMARY               	and exposure to environmental radiation. In patients undergoing hemopoietic stem
PR:PROJECT_SUMMARY               	cell transplantation, iron overload is a common risk factor for poor outcomes.
PR:PROJECT_SUMMARY               	Previous studies assert that both irradiation and iron independently modulate
PR:PROJECT_SUMMARY               	tryptophan and indole metabolism of the microbiome, which may in turn impact
PR:PROJECT_SUMMARY               	host immune response. However, no studies have interrogated the multi-organ
PR:PROJECT_SUMMARY               	effects of these treatments concurrently. Herein, we use a model that
PR:PROJECT_SUMMARY               	recapitulate transfusional iron overload, a condition often observed in
PR:PROJECT_SUMMARY               	chronically transfused patients with thalassemia, sickle cell disease, or
PR:PROJECT_SUMMARY               	myelodysplastic syndrome. We applied an omics approach to investigate the impact
PR:PROJECT_SUMMARY               	of both iron load and irradiation on the host metabolome. Our results revealed
PR:PROJECT_SUMMARY               	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
PR:PROJECT_SUMMARY               	and liver energy and redox metabolism. Increases in polyamines and purine
PR:PROJECT_SUMMARY               	salvage metabolites were observed in organs with high oxygen consumption
PR:PROJECT_SUMMARY               	including the heart, kidney, and brain. Irradiation also impacted the metabolism
PR:PROJECT_SUMMARY               	of the duodenum, colon, and stool, suggesting a potential effect on the
PR:PROJECT_SUMMARY               	microbiome. Iron infusion affected the respose to radiation in the organs and
PR:PROJECT_SUMMARY               	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
PR:PROJECT_SUMMARY               	and affected glucose, sulfur (especially methionine and glutathione systems) and
PR:PROJECT_SUMMARY               	tryptophan metabolism in the liver, stool, and brain. Together, the results
PR:PROJECT_SUMMARY               	suggest that radiation impacts metabolism on a multi-organ level with a
PR:PROJECT_SUMMARY               	significant interaction of host iron status.
PR:INSTITUTE                     	University of Colorado Anschutz School of Medicine
PR:LAST_NAME                     	Roy
PR:FIRST_NAME                    	Micaela
PR:ADDRESS                       	1635 Aurora Ct, Aurora, CO, 80045, USA
PR:EMAIL                         	micaela.roy@cuanschutz.edu
PR:PHONE                         	303-724-3339
#STUDY
ST:STUDY_TITLE                   	Irradiation causes alterations of polyamine, purine and sulfur metabolism in red
ST:STUDY_TITLE                   	blood cells and multiple organs (Prestool)
ST:STUDY_SUMMARY                 	Investigating the metabolic effects of radiation is critical to understand the
ST:STUDY_SUMMARY                 	impact of radiotherapy (e.g., for bone marrow irradiation prior to hematopoietic
ST:STUDY_SUMMARY                 	stem cell transplantation in the clinic or in laboratory studies), space travel,
ST:STUDY_SUMMARY                 	and exposure to environmental radiation. In patients undergoing hemopoietic stem
ST:STUDY_SUMMARY                 	cell transplantation, iron overload is a common risk factor for poor outcomes.
ST:STUDY_SUMMARY                 	Previous studies assert that both irradiation and iron independently modulate
ST:STUDY_SUMMARY                 	tryptophan and indole metabolism of the microbiome, which may in turn impact
ST:STUDY_SUMMARY                 	host immune response. However, no studies have interrogated the multi-organ
ST:STUDY_SUMMARY                 	effects of these treatments concurrently. Herein, we use a model that
ST:STUDY_SUMMARY                 	recapitulate transfusional iron overload, a condition often observed in
ST:STUDY_SUMMARY                 	chronically transfused patients with thalassemia, sickle cell disease, or
ST:STUDY_SUMMARY                 	myelodysplastic syndrome. We applied an omics approach to investigate the impact
ST:STUDY_SUMMARY                 	of both iron load and irradiation on the host metabolome. Our results revealed
ST:STUDY_SUMMARY                 	dose-dependent effects of irradiation in red blood cells (RBC), plasma, spleen,
ST:STUDY_SUMMARY                 	and liver energy and redox metabolism. Increases in polyamines and purine
ST:STUDY_SUMMARY                 	salvage metabolites were observed in organs with high oxygen consumption
ST:STUDY_SUMMARY                 	including the heart, kidney, and brain. Irradiation also impacted the metabolism
ST:STUDY_SUMMARY                 	of the duodenum, colon, and stool, suggesting a potential effect on the
ST:STUDY_SUMMARY                 	microbiome. Iron infusion affected the respose to radiation in the organs and
ST:STUDY_SUMMARY                 	blood, especially in RBC polyamine metabolism and spleen antioxidant metabolism,
ST:STUDY_SUMMARY                 	and affected glucose, sulfur (especially methionine and glutathione systems) and
ST:STUDY_SUMMARY                 	tryptophan metabolism in the liver, stool, and brain. Together, the results
ST:STUDY_SUMMARY                 	suggest that radiation impacts metabolism on a multi-organ level with a
ST:STUDY_SUMMARY                 	significant interaction of host iron status.
ST:INSTITUTE                     	University of Colorado Anschutz School of Medicine
ST:LAST_NAME                     	Roy
ST:FIRST_NAME                    	Micaela
ST:ADDRESS                       	1635 Aurora Ct, Aurora, CO, 80045, USA
ST:EMAIL                         	micaela.roy@cuanschutz.edu
ST:PHONE                         	303-724-3339
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-1
SUBJECT_SAMPLE_FACTORS           	-	2	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-2
SUBJECT_SAMPLE_FACTORS           	-	3	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-3
SUBJECT_SAMPLE_FACTORS           	-	4	Treatment:Saline | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-4
SUBJECT_SAMPLE_FACTORS           	-	6	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-5
SUBJECT_SAMPLE_FACTORS           	-	7	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-6
SUBJECT_SAMPLE_FACTORS           	-	8	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-7
SUBJECT_SAMPLE_FACTORS           	-	9	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-8
SUBJECT_SAMPLE_FACTORS           	-	10	Treatment:IV iron | Radiation Dose:no irradiated	RAW_FILE_NAME=AM1-9
SUBJECT_SAMPLE_FACTORS           	-	11	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-10
SUBJECT_SAMPLE_FACTORS           	-	13	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-11
SUBJECT_SAMPLE_FACTORS           	-	14	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-12
SUBJECT_SAMPLE_FACTORS           	-	15	Treatment:Saline | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-13
SUBJECT_SAMPLE_FACTORS           	-	16	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-14
SUBJECT_SAMPLE_FACTORS           	-	17	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-15
SUBJECT_SAMPLE_FACTORS           	-	18	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-16
SUBJECT_SAMPLE_FACTORS           	-	19	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-17
SUBJECT_SAMPLE_FACTORS           	-	20	Treatment:IV iron | Radiation Dose:Gy7	RAW_FILE_NAME=AM1-18
SUBJECT_SAMPLE_FACTORS           	-	21	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-19
SUBJECT_SAMPLE_FACTORS           	-	22	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-20
SUBJECT_SAMPLE_FACTORS           	-	23	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-21
SUBJECT_SAMPLE_FACTORS           	-	24	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-22
SUBJECT_SAMPLE_FACTORS           	-	25	Treatment:Saline | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-23
SUBJECT_SAMPLE_FACTORS           	-	26	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-24
SUBJECT_SAMPLE_FACTORS           	-	27	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-25
SUBJECT_SAMPLE_FACTORS           	-	28	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-26
SUBJECT_SAMPLE_FACTORS           	-	29	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-27
SUBJECT_SAMPLE_FACTORS           	-	30	Treatment:IV iron | Radiation Dose:Gy8	RAW_FILE_NAME=AM1-28
SUBJECT_SAMPLE_FACTORS           	-	31	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-29
SUBJECT_SAMPLE_FACTORS           	-	32	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-30
SUBJECT_SAMPLE_FACTORS           	-	33	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-31
SUBJECT_SAMPLE_FACTORS           	-	34	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-32
SUBJECT_SAMPLE_FACTORS           	-	35	Treatment:Saline | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-33
SUBJECT_SAMPLE_FACTORS           	-	36	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-34
SUBJECT_SAMPLE_FACTORS           	-	37	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-35
SUBJECT_SAMPLE_FACTORS           	-	38	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-36
SUBJECT_SAMPLE_FACTORS           	-	39	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-37
SUBJECT_SAMPLE_FACTORS           	-	40	Treatment:IV iron | Radiation Dose:Gy9	RAW_FILE_NAME=AM1-38
SUBJECT_SAMPLE_FACTORS           	-	41	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-39
SUBJECT_SAMPLE_FACTORS           	-	42	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-40
SUBJECT_SAMPLE_FACTORS           	-	43	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-41
SUBJECT_SAMPLE_FACTORS           	-	44	Treatment:Saline | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-42
SUBJECT_SAMPLE_FACTORS           	-	46	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-43
SUBJECT_SAMPLE_FACTORS           	-	47	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-44
SUBJECT_SAMPLE_FACTORS           	-	48	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-45
SUBJECT_SAMPLE_FACTORS           	-	49	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-46
SUBJECT_SAMPLE_FACTORS           	-	50	Treatment:IV iron | Radiation Dose:Gy10	RAW_FILE_NAME=AM1-47
SUBJECT_SAMPLE_FACTORS           	-	51	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-48
SUBJECT_SAMPLE_FACTORS           	-	52	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-49
SUBJECT_SAMPLE_FACTORS           	-	53	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-50
SUBJECT_SAMPLE_FACTORS           	-	54	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-51
SUBJECT_SAMPLE_FACTORS           	-	55	Treatment:Saline | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-52
SUBJECT_SAMPLE_FACTORS           	-	56	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-53
SUBJECT_SAMPLE_FACTORS           	-	57	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-54
SUBJECT_SAMPLE_FACTORS           	-	58	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-55
SUBJECT_SAMPLE_FACTORS           	-	59	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-56
SUBJECT_SAMPLE_FACTORS           	-	60	Treatment:IV iron | Radiation Dose:Gy11	RAW_FILE_NAME=AM1-57
#COLLECTION
CO:COLLECTION_SUMMARY            	Stools were freshly collected after the last dose of PBS/iron (pre-stool) before
CO:COLLECTION_SUMMARY            	irradiation.
CO:SAMPLE_TYPE                   	Feces
#TREATMENT
TR:TREATMENT_SUMMARY             	After one week of acclimatization in a pathogen-free facility, cohorts of mice
TR:TREATMENT_SUMMARY             	were retro-orbitally infused with phosphate buffer saline (PBS) or 12.5 mg of
TR:TREATMENT_SUMMARY             	iron dextran (Henry Shein Animal Health, Dublin, OH), twice a week for 2 weeks
TR:TREATMENT_SUMMARY             	for a total of 50 mg of iron. After 2 days of rest, mice were then divided in
TR:TREATMENT_SUMMARY             	groups and irradiated with 7, 8, 9, 10, 11 Gy of C-137 (n=5 per group). Total
TR:TREATMENT_SUMMARY             	dose was split in 2 doses 3 hours apart.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Stool was extracted in 1mL of methanol:acetonitrile:water (5:3:2, v/v/v).29
SP:SAMPLEPREP_SUMMARY            	After vortexing at 4°C for 30 min, extracts were separated from the protein
SP:SAMPLEPREP_SUMMARY            	pellet by centrifugation for 10 min at 10,000g at 4°C and stored at −80°C
SP:SAMPLEPREP_SUMMARY            	until analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm, 2.6 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Samples (10uL injection for cells, 20uL injection for SUPs) were introduced to
MS:MS_COMMENTS                   	the MS via electrospray ionization with the MS scanning in full MS mode (2
MS:MS_COMMENTS                   	µscans) and ddMS2 (top15) over the range of 65-950 m/z. Technical replicates
MS:MS_COMMENTS                   	were injected every six to twelve samples to ensure instrument stability.
MS:MS_COMMENTS                   	Metabolites were manually selected integrated with Maven (Princeton University)
MS:MS_COMMENTS                   	in conjunction with the KEGG database. Peak quality was determined using blanks,
MS:MS_COMMENTS                   	technical mixes, and 13C abundance.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area top 
MS_METABOLITE_DATA_START
Samples	1	2	3	4	6	7	8	9	10	11	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	46	47	48	49	50	51	52	53	54	55	56	57	58	59	60
Factors	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:IV iron | Radiation Dose:no irradiated	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:IV iron | Radiation Dose:Gy7	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:IV iron | Radiation Dose:Gy8	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:IV iron | Radiation Dose:Gy9	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:IV iron | Radiation Dose:Gy10	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:Saline | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11	Treatment:IV iron | Radiation Dose:Gy11
L-alanine	67261470	51842020	78310910	55914110	56822110	93427480	87323590	53478740	52718240	35667630	44326670	48512720	35577920	64811330	73897290	73434310	69905080	28544470	39083330	42003200	47711440	36234610	36841280	37376820	41064870	38662440	53270580	33008740	29641430	48967550	33554180	47148880	57059630	29177520	51541060	30602810	56876810	48782440	24176150	42969680	34682430	39288300	46545320	28034420	30436870	37917240	31696610	33738930	53168270	44944660	45728510	39462790	38384980	53388100	58682780	42751650	41673080
L-arginine	392438.2	477736.8	584108.5	447394.4	464890	500273.2	562308.6	459565.4	443101.7	1093586	317663.8	383165	495516	261580	188352.6	227573.7	369805.5	255572	368743.3	569494.7	398662.8	386463.9	340664.5	306519.6	313883.7	336772	323676.8	309524.3	1568480	426607.2	934265.2	405847.5	288520.3	267866.6	303814.4	289007	409682.1	316085.5	320553	1318998	638455.2	418841	327058.9	336807	297456.5	384514.3	257612.1	343650.7	283118.9	588040.3	399256.5	324090.2	280765.8	454603.8	447192.8	443073.5	437799.8
L-glutamate	78215780	69219740	69653540	57263940	57375860	81779450	105518600	60345700	84017780	128847800	47624600	67739260	294928200	142013800	101104400	89711540	282622900	55685600	56077430	57583760	232262000	65827760	66360460	84573530	94188070	49536730	66244990	50028200	88206280	57654580	40766450	71388230	58373570	37983750	116036000	55781470	134367600	77861220	58069560	265572600	264803500	127239900	47968130	39775560	29654500	50889180	31061370	62630400	49311800	115796200	74739190	57773810	34031780	108459600	64603960	68870370	83368300
L-histidine	1003922	1953826	1591374	1139902	1529184	2309510	2184608	1072921	1360942	2146060	1450571	1408882	1924237	1912042	1519730	1881777	1732596	808629.9	1237949	1095328	1440107	1086858	1106600	973720.6	1168321	1579881	1802570	1265098	1561397	1525384	1530950	1686003	1326047	1527856	1862884	1798384	2031734	1374242	1048026	1780758	1547850	1574653	902832.5	1361293	1258637	2238306	1558317	1130832	814872	1511867	1443417	911528.2	1041638	1879094	1821694	1833238	1954286
L-leucine/L-isoleucine	61238140	36512420	55108140	34357910	33456620	61836610	38522620	32597780	32628300	29800670	76607380	55686520	32297120	52424520	43625700	47922350	61779840	34141730	38211630	41635330	64759420	27574740	31305390	35720850	41680710	31839540	35596720	45520080	41734150	42195810	47549160	52785290	68894220	31318660	44840530	51533950	50628340	48191380	34141690	51556420	27554860	44460730	47962580	61384800	33192740	47297940	24918900	49706740	43485370	38533110	52576080	47989480	44717380	45522620	51448900	44042620	46755630
L-lysine	4714362	6234288	6404084	6399602	5855786	6505204	6527224	5040490	7849786	18766790	5046188	4221190	8730287	15364500	7414184	7848070	9982743	3793898	5052080	8248706	8953402	7071394	5307302	5581790	6603700	5279504	6878722	5429106	12361540	7372840	8385764	3507397	4273468	6510796	10230290	5912182	16682340	5673178	10912700	12227920	10106700	14639580	3845602	6602162	6447736	9796241	4299380	4079807	3691830	9100416	11063680	3248796	3978154	7383876	8783581	8731457	9921957
L-methionine	9962247	8288942	12854610	9366952	7128046	8055214	8779955	10008190	10849890	11247630	14556700	10585480	11214840	17294750	13816080	30449190	17619460	10232850	8078634	12078880	25224730	9334508	9930588	12631920	14888870	10714000	11697970	13349940	15160070	8956668	9045781	7749116	10697670	6729922	14954300	10451200	15730820	11893780	9797453	23740780	12611320	14337110	8974919	9656287	8921509	8292838	7567520	11616860	9571677	10464900	14579410	14192930	11695440	13892230	14491250	14443540	13548240
L-phenylalanine	15487970	10437330	13019620	9296864	8411149	16417840	14234910	8937499	9203217	6950988	12351080	11178360	9994551	16219620	12642300	12036570	15633720	10433790	11734900	10791280	13492710	8484956	10481540	7955196	9501076	9201299	10448310	9049319	10711020	10421580	11216490	13963890	13406590	8540372	13743080	10911920	14309740	11253670	8718687	9535165	8551092	12231040	11367820	12363950	8702029	9361497	5837938	13792700	12353080	11955600	11959330	15884400	10566870	10575030	13248710	11417680	12356900
L-proline	46597890	38820080	46009690	42521340	37894400	250745500	37949300	60140130	34940330	27461110	59756540	55863330	49943600	41116880	43182700	50058930	54115430	46927920	51121950	24255870	42365960	29818860	34501220	43783490	47368000	37557630	43405290	47463440	31647810	39018370	35226220	59659970	98232150	45780190	47739800	49982210	43313580	38776040	42028710	33661540	30464460	33228170	76212600	34793490	41543630	35403450	26400990	38733960	31041260	37019090	41053990	73817920	38669140	44467730	55110530	36366640	44920720
L-threonine	7012714	8393704	9771256	6643432	6386070	11575620	7557428	7093376	8222578	13830880	5854170	8298768	10901880	16359560	8865307	9331514	13595990	6107054	5507826	6060902	16513760	4862096	5960354	5547122	8923868	6282296	8202552	7814946	6583812	5743450	6120858	6984666	8232858	6575440	10277730	8219398	12247980	6798032	5117796	14959870	12089040	8811617	9259200	6080970	5224352	6726654	5012408	5928560	6043778	7857824	10456940	6306924	5314512	11261130	7737974	6614218	9030137
L-tryptophan	1736169	1552128	1591001	2531532	1955056	7227074	2688530	2718652	1859673	2402708	2523641	2993942	3849822	2740605	2259294	2236909	2645396	2415117	2402012	1589682	2026578	1818118	1931117	2112818	1687351	1575127	2000027	2063015	2276030	2123392	2023088	3636044	4028120	1885640	1869606	2231398	2076194	1946956	2429708	3061579	2919563	2824348	2048701	1710015	1154866	1834431	1372729	2248922	1305535	2343423	2098051	2699228	1381931	2594938	2132625	1639243	1574083
L-tyrosine	25280120	33086910	33332550	27407530	24663010	34791440	26737270	28522920	31035560	35682260	33736020	33549660	23621760	43671630	36085650	29896530	34883460	28639280	24648080	31301590	34827720	30922480	31680520	30892830	35324330	22147080	35612320	29656690	35005800	35814560	28558520	25217270	29073930	26272040	26433790	34329940	33193210	31329400	34202160	37409780	29460370	30999050	25383990	29003550	26938170	31195410	14939520	34173660	23060570	30870030	30530170	30777070	32469050	38013670	38326460	40253150	37419700
L-valine	175521100	115578100	63530880	89410020	46376480	639156000	88614500	278262900	37381660	36189250	314986800	209060800	96197020	75499770	59540530	108658500	75442950	37785740	77489700	48982580	59565000	36224870	62325920	45288190	38504740	30191550	39009550	39469870	42480650	61116560	60149240	232036600	572329700	41887730	48167120	58605940	48695190	42918160	50429910	45437310	44248280	57960190	333886400	37140850	33130620	132315600	158926700	61594620	90959340	51007420	41543700	214272000	132860500	49452640	54516720	39751000	52678690
AMP	116632.9	263395.7	224152.2	209541.7	242883.1	639647.2	865080	217776.1	280500.7	95378.91	162522.3	385587.8	520662.5	621693.2	362069	329694.7	194586	315180.8	218558.6	31819.39	277637.8	322656.4	202764	327627.6	244803.2	222476	308654.7	136420.1	194785.6	252079.7	184585.7	224390.8	139392.5	259699.7	242655.9	130685.1	179623.2	215630.3	95640.12	511559	207840.7	309869.8	103940.6	177598.9	186089	219339.4	81754.32	80843.35	50552.38	100495.9	60751.82	190465.4	104181	179590.8	182165.6	269638.2	169634.9
dAMP	5367.579	45048.55	36039	22079.72	21609.85	28559.86	41370.72	18473.97	24517.53	27640.76	12189.81	24821.16	37382.71	39575	32482.71	20066.65	36113.44	15533.74	10369.76	10770.47	38082	31751.68	8604.784	22563.24	22536.68	7309.223	14549.4	19901.91	13857.26	10743.64	6357.157	18100.03	3708.78	5610.254	19127.58	5935.234	31007.24	18672.19	7781.779	50406.95	48824.86	67418.18	19006.55	13098.05	11021.23	26267.05	0	5904.484	5440.878	26278.3	5436.327	47648.59	22231.79	9936.633	30225.29	26016.43	16726.74
Adenosine	250487.5	633666.6	491693.8	1030254	927805.3	1402360	1072747	906539.2	481657.9	585739.1	726491.5	1684376	1527635	974828.3	767526.7	678151.2	1946543	677268.9	967278.8	389562.8	1263311	633792.9	512734.8	756742.3	577439.2	429009.1	1094727	474048.6	516854.2	1177782	812527.2	515794.2	693657.2	735883.8	414122	756700.8	469180.3	307321	727340.1	1611898	1247676	1081536	487147.4	864162.6	594573.6	832356.2	315947.8	686012.8	192985.2	378584.6	242933.9	503891.4	487451.6	772643.4	869871.2	741470.6	628328.3
Guanine	11851430	12686700	18695330	8008558	4507950	23645710	8176934	8509142	7161212	12146500	6583144	9897472	17729630	5610018	11121230	3600606	9805917	11084280	10363290	7538874	10556020	9925447	13368020	9250608	5209552	7358448	10491020	8524880	8591426	8345728	5036134	16096860	21370830	5757472	6451166	6811482	10111000	16649060	5952558	12236160	19642970	9101305	14788760	12659630	8973463	15587660	8038758	18702030	13313060	12712890	7937396	21356810	12711780	16755550	10793200	19938170	18180100
Cytidine	538193.6	852763.7	729099.8	1048626	641500.6	951470.6	902319.2	1188486	592696.1	1061321	831490.2	1248116	1790223	1136680	1012194	884213.9	1462846	723046.2	1397202	861897.7	1183512	614444	1044201	761307.8	617275.7	453288.3	717668.4	773567.2	728016.9	922739.9	1329067	1108887	1744904	867255.3	618490.8	643856	682284.7	879648.2	1339079	1238539	1864238	1455866	875492.5	875694.2	659436.4	1049210	576044.8	1772559	313564	886901.3	461970.6	1772899	872300	970081.8	632993.2	903976.3	750059.9
Cytosine	9208513	3951091	4894474	2390262	3725214	3958654	3839801	4074862	4173482	3230252	3242921	3373356	2227708	4966594	7810800	3756723	12101920	4181190	3255712	6511972	1790692	3108348	3950612	2005820	2220856	2557782	4242216	3159588	2526655	3944086	2035780	4076028	5615482	3326744	3085969	3688607	6984214	6154742	1912606	817358.7	2449285	5436928	4179838	4631356	3246925	3711780	3871657	2813033	5857052	3122850	3416280	4256960	6241564	5492608	5762152	5925876	5034227
Hypoxanthine	15062680	23187480	43656760	41029060	13533740	8936358	12346240	18917790	30649930	89441480	15494840	18586100	120248000	62978530	17095980	14682250	69559530	20123940	12216700	44295910	154156000	23075970	19439930	26123530	64701810	25002510	16291340	43919640	79037380	6365866	23172060	9867084	17255180	10360940	78919370	19804140	40591440	30250320	42645100	156275900	101201000	60337680	16520690	14250320	16383270	5910548	10182470	11206110	32877490	44584560	78792230	24347030	19522550	44593180	21102000	24647190	30430280
Xanthine	1334206	1174467	1703522	1311724	965729.8	1066381	1785940	904683.8	1177637	2328794	1364993	1515813	3338937	4402294	2410678	1595267	4744680	1443559	1511637	1410923	5504246	1252130	1321396	1377852	2234032	942884.3	1179553	1318321	2485256	1067213	1021640	890695.2	1924078	972562.2	3504338	755035.2	3958087	2097610	1900012	4281846	3521332	3224025	1378100	1550931	1105171	771069.5	895813.1	1044402	3619254	2007709	3562144	2335978	1194132	1833238	1252969	1264208	1796606
Allantoate	45881.36	91843.29	82018.54	44797	116010.2	105509.7	95402.09	70881.84	119899.2	68819.11	81366.09	70525.77	68470.95	82975.15	131458	104446.3	126910.4	82394.12	17355.18	54069.84	46048.34	25854.97	37386.23	72481.28	119558.9	72930.2	128939.6	64795.1	70713.9	42978.2	36302.75	54102.86	72946.19	126811.6	130956.4	141364.1	149094.2	155542.6	66923.49	40060.85	58136.81	73317.62	114231.6	80389.99	62910.88	110344.2	106198.1	43409.68	30712.98	38293.3	105375.1	42002.72	67155.52	112053.9	94545.88	82926.3	127369.5
5-Hydroxyisourate	119392.5	116723.6	187591	174772.3	96244.23	243501	125504.4	158762.3	113802.4	178414.5	107657.8	144110.5	254433.3	187635.4	161373	121891.1	213002.2	60348.74	92103.7	199919.4	316875.2	110739.8	111008.3	98673.44	62107.64	57216	66197.74	57727.84	93378.4	127766.8	88322.09	105898.9	96654.34	21696.87	37075.5	53670.88	56766.46	44131.79	35972.46	196633.3	268098.9	75804	35608.38	48164.24	45974.07	47838.27	32997.69	54643.49	59186.64	143390.5	47334.66	78327.21	73798.23	132171.7	85395.65	101245.2	41033.77
Urate	218360.5	80551.9	45880.79	77097.62	237218.8	199777.5	390569.4	176339.1	80780.53	90442.74	351541.6	358535.3	11635.18	539665.4	247132.2	567509.2	17887.83	117310.7	315595.8	135410.8	13457.52	112211.4	108044.5	104011.2	36256.4	81328.97	193947.6	52734.39	63759.36	90027.41	343220.4	171770.2	129542.6	264238	237831.1	236838.6	71487.29	112861.9	365983.3	12901.13	51180.01	244901.2	172374.6	147678.2	85928.52	217011.2	81391.95	263276.9	170852.5	143242.1	160539.2	106381.6	110406	123138.2	168215.5	77284.15	116064.8
5'-Phosphoribosyl-N-formylglycinamide	34619.91	49450.13	38962.87	64538.42	38818.34	33531.23	49702.05	50108.88	78589.74	73079.46	39903.48	39957.82	95488.09	78858.1	73896.8	54223.25	95854.21	50504.58	47785.15	45931.25	110548.7	57879.47	60710.02	52980.83	54232.13	52861.58	65679.62	66555.49	39926.16	69546.79	37089.55	48883.02	42310.62	32037.7	26152.74	39955.88	55719.66	38477.46	39488.22	95497.5	90345.93	60330.43	35049.54	41945.3	32105.47	45666.71	28809.66	44845.77	19993.82	50815.29	29670.46	40607.46	39030.52	80190.48	67663.02	78428.75	56867.86
Pyridoxal	5649562	5699652	7024626	5713932	5226206	3981949	4757194	4909456	5951576	6871880	5535168	6342624	4933458	6423184	6262764	4560858	4996002	4967836	5106928	6057696	6001992	6298346	6827070	5381076	6568188	4655468	6483230	5085336	6083674	6684760	5417612	5559366	6558458	4739316	4618464	6902562	5343668	5870242	5643466	4705194	5172002	6850864	6173406	5191036	4617638	5472882	3669474	6961008	4998696	6838052	4245910	5606306	6037230	6782556	5989156	6876872	6753092
4-Pyridoxate	4917672	4441824	5583308	5646062	4913100	4765540	4553270	5795104	5540348	5163794	5205044	5599090	4401760	5686734	4430588	5108550	5179122	4151981	4524600	4057920	5006956	5961430	5757606	5613840	5932000	3580848	5189316	3630147	5803608	4994088	4478732	4749140	5508016	3583118	4530240	5485330	4716456	5511216	6039414	5376992	5414818	5976592	5166090	4356366	4181056	5540420	2813532	6252398	3704514	5925838	4802674	3860617	4994606	6583762	5931028	6552794	5396522
Nicotinamide	732274.5	1265789	946907.2	1830926	1111763	14487940	1969822	2747067	1067171	1796690	1229430	1974535	1652693	2571002	1056619	2650518	909784.4	744232.2	1842284	1057324	2610253	1352557	680273.8	1232520	1314972	923741.6	1404515	707085.9	1411130	999243.3	1624720	796736.1	3388132	1283977	1537500	655752.1	1361114	683217.6	5112998	4359880	1295745	1614460	743456.4	900191.2	766301.4	1244804	571077.3	669407.3	739620.9	1198345	1069194	607087.6	978780.8	906776.3	813796.5	910097.6	881643.8
5-Phosphoribosylamine	7815128	7604170	10433240	9556351	6655832	2759774	7404488	4009450	2954544	6465422	5443138	9164956	5152300	5216720	3486389	5996426	908916.1	3495101	3945166	3931266	1137473	6003870	6395810	1829781	3895063	2837685	6608922	4110008	2573475	5920958	6519376	5909230	4807484	4998398	2658378	6000120	4960198	5261092	3570966	4385590	4010094	6495266	5535944	6685370	4958262	5221540	4712314	2592629	6863868	5187336	5969828	3198561	7502414	2458864	4732518	4773848	4045728
5-Oxoproline	20593240	17582340	20314860	17625400	13864800	23492980	27923810	18033530	22915800	32975740	12633220	19159730	72086980	36295970	25280030	23668740	67865930	14119400	15843890	16062160	56617340	17626250	17920560	20986890	21391190	12525700	17295890	12855280	22766310	15417920	13107730	20272990	15531500	9568841	28895470	14962740	29978450	19803590	14394210	67450520	66101230	30432260	11629320	10165770	7576584	13037900	7949404	16289910	12804700	31975730	18308290	15988120	8888741	27626940	16545970	17548620	20001860
gamma-Glutamyl-gamma-aminobutyrate	789089.1	920343	932161.7	1013896	836679.1	1196775	1012010	744260.3	705117.2	839249.7	862705.5	824665.7	1400815	1161620	842645.5	932587.5	1279882	805412.8	965651.7	659198.4	1563703	702396.4	795173.3	1112071	876807.3	579952.2	1017518	558925.3	828401.1	813686.7	865485.2	908836.3	939934.9	590800.8	923218.8	680066.8	847095	716924.5	635974.5	1675346	1275838	959043.7	792210.1	582043.8	606465.8	1404741	628746.5	885929.4	640654.7	983326.5	814086.1	846532.3	814042.5	810485.5	999914.8	841177.2	707313.3
L-gamma-Glutamyl-L-hypoglycin	750991.2	978684.4	932407.9	915841.5	843701	970888.2	870429.5	959259.8	961309	806600.4	732114	921810.8	734550.8	991643.8	770251.4	859982.8	950078.8	657148.3	842507.1	568301	840111.2	1045109	829000	968717.5	1023287	669658.6	1145688	662000.4	1056230	888679.9	681779	925820.1	876013.1	736628.3	900380	884184.7	866472.9	840745.4	937011.9	679927.8	904278.4	839045.8	842562.8	860669.2	615309.4	864271.7	462470	960617.8	735284.3	942219.5	846862.3	769256.3	916425.2	1056656	1004144	1120849	861667.2
(5-L-Glutamyl)-L-glutamine	1419699	1761048	1551872	1824923	1642984	2030947	1839400	1899329	1814684	2227949	1424673	1786788	1992084	2250445	1834172	2138385	2250259	1651037	1955742	1520038	1948651	1954416	2075958	1893538	2277858	1385376	2219518	1795661	1877213	1937889	2038321	1961696	1684798	1767946	2012932	2168015	2034686	1792339	2091392	2475552	2782483	1995520	1777755	1881914	1571201	1547223	1158257	1807938	1214833	2367689	1932077	1920536	1911680	2447885	1908430	1943423	1876323
Cystathionine	148376.1	229169.4	154388.4	228979.3	502611.5	259578.1	221765.9	468492.5	313752.5	201930.6	196538	272406	203516.7	242460.7	182255.7	241566.8	205690.6	199647.9	182792.9	152736.5	188106.4	234089.8	194240.9	233028.5	290112.3	193592.1	257982.9	209192.1	220081.3	264779.3	204977	123765.5	229750	214371	296723.6	187404	144977.6	249718.8	232088.4	190423.9	268303.2	231371.1	96689.44	183436	163520.9	194684.2	81295.43	232309.2	169479.8	192755.8	223231.8	182645.9	226379.5	176435.8	189723.4	274606.5	200927.6
Dimethylglycine	2863710	3433008	4694092	6135240	3472841	8151974	5003292	6257162	6160454	13428230	5185138	4203278	10549200	10620370	6704692	5589032	10059310	3846334	2905445	7548108	12820390	4626974	5072618	5500586	6803946	3614375	8210558	4718504	7714918	3939936	3269150	3511667	5730772	5651136	11812090	3722900	10756930	4277966	4873028	20460130	9883913	15253020	6124370	5920820	4086935	4762128	3595379	3821482	5169726	5349548	6945666	5970906	3949933	7403642	4473246	4325644	5064534
Phosphoserine	151142.9	81928.48	142792.7	110057.3	127059.7	230609.5	210820.5	136570.1	245168.2	246475	114578.4	96830.57	1402442	427468	405697.1	131019.9	1067977	106328.3	70775.79	132913.4	962007.9	164944.9	110592	226242.1	177907	135823	131872.3	108319.2	129761	161865.6	61417.64	118334.5	108921.4	62523.07	137865.3	107743.1	294217.7	150510.5	81210.37	1032520	668918.6	256768	90145.43	43391.39	50599.3	53100.63	63922.97	98224.79	85739.18	168010	107401.2	114765.4	47037.68	240670.8	113738.3	171307.7	137832.8
S-Adenosyl-L-homocysteine	239662.1	325983.2	221692.1	240928.8	219453.4	362945.3	290296.5	298555.8	223482.3	283880.8	211967.7	251222.9	336733	212651.6	302235.2	376002.9	317444.4	267580.8	281136.6	196122.4	386668.9	232310.4	261331.8	267315.1	372682.4	137844.1	329740.4	194258.2	277026.6	253889.1	294469.7	377256.1	251729.3	245580	233658.9	305234.2	228300.2	231343.6	238446.1	317597.3	365688.2	249016.9	271079.5	230509.2	217793.3	237313.1	192679.6	220646.2	141166.7	317032.9	212475.3	262366.7	231072.4	353977.4	276637.5	234350.5	244669.6
Tetrahydrofolate	16055.22	31945.04	26932.98	47009.68	29729.38	46713.79	37215.96	11978.77	16893.23	65795.7	36748.21	0	28171.17	71580.43	41809.81	32629.98	70266.01	29776.2	39126.01	26552.49	70667.78	36394.07	55026.46	20657.14	78090.7	37886.07	59021.25	22954.95	35782.97	56234.53	56712.72	17350.23	42864.4	46534.25	33270.71	28250.54	49448.21	51436.51	24699.92	83527.23	62192.55	48077.85	18564.79	42354.97	33743.79	56749.82	35920.19	30244.4	25102.71	49937.96	55620.17	32509.26	37402.55	39046.85	45156.97	41546.82	21124.83
10-Formyltetrahydrofolate	30514.3	85325.05	65468.81	104490.5	35811.95	31909.06	30977.9	47054.62	49768.77	157691.5	41095.32	97943.77	368764.6	151471.8	43720.21	66895.19	147344.6	51826.22	52381.61	72046.06	146286	48551.22	38618.92	35226.32	99040.5	21351.12	62554.95	35244.32	107276.4	40651.45	44046.09	64808.93	29529.51	62171.15	110483.7	58655.07	126227.3	70978.12	48336.23	326606.1	202576.6	173628.2	29957.72	39924.53	37009.94	55439.95	67669.44	40945.75	54149.41	114410.2	95981.34	53553.2	57784.96	51109.58	59160.46	45430.02	69957.95
Dihydrofolate	20752.4	30443.62	13065.05	21699.83	13443.75	0	55289.69	15072.24	40962.16	67661.42	35888.96	36549.95	66551.8	35407.22	10753.32	22910.45	76690.62	32511.43	25110.63	18110.38	45352.39	26998.31	27686.68	22576.2	15273.93	20736.98	27706.28	37208.81	18710.76	48163.11	22675.39	32527.13	30584.82	18921.41	28098.38	41566.48	37859.78	37220.35	31531.68	30073.3	66930.43	54413.74	9182.354	26271.94	21833.36	0	6368.901	13018.64	19891.62	48980.8	43109.08	22804.74	0	34778.57	22008.31	82238.29	19938.2
L-Citrulline	5199098	9803883	9375123	9420526	10218820	9716908	11490490	13182940	16283980	20782860	7344874	9710217	16554880	21053220	13830480	12183760	18671960	11250370	9509644	10620140	22575890	11973990	11103230	10820570	20024190	13733190	13464410	15719410	14269110	11123370	9280958	10529880	10124320	10327920	19137980	14300520	18371050	11640300	16138650	20557630	22301980	19550160	13385940	11363520	10176970	12493380	8660288	10733090	9462328	17489050	20365470	10834640	6996150	22465920	15628870	14741510	21376570
Argininosuccinate	97822.24	202332	225104.2	236047.4	212840.4	110358.3	168913.4	112217.4	118930.3	164273.5	125731.2	72602.69	104006.2	285711.3	168617.4	100645.8	204527.7	140603.1	207637.4	178596.9	175982.7	110507.8	97225.91	234323.4	183314.6	112863.7	207880.1	203097.6	214785.2	137999.9	124802.2	170696.7	182046.8	125893.2	262207	170490	182326.3	203597.8	161811.5	176009	163456.4	205390.3	110482.6	218630.8	151884.6	187497.8	132006.4	154863	179291.9	105614.4	154066	57111.67	139166.5	166475.8	158205.6	256206.2	169624.8
Putrescine	93912.88	711933.7	174437	216392.9	108184.4	2767049	296253.5	1061933	118861	5399.815	531172.1	225857.1	47513.5	213667.1	374589.7	550917.6	114486.4	219208.2	252770.1	79427.79	20455.47	124326.4	83182.3	49333.69	37274.36	199688.3	163972.1	77173.28	48671.34	171108.8	248815.6	493098	765439.4	231168.8	16741.81	38674.91	239653.9	62886.21	34202.4	18300.72	34442.32	106985.3	124305.9	107551	239481.1	1163428	543349.2	123837.7	85913.96	48376.86	20731.22	312846.3	158104	121861.7	573900.7	534151.4	172126.3
Spermidine	1235147	1434782	1147612	1491008	1743492	3163150	964955.8	2473465	1567507	684060.4	1307503	1501284	4636396	1307603	1868467	1896105	3414726	3051975	1177692	1507981	1651447	1494811	1432646	2384010	1600615	1529686	1626410	1631218	1611856	1477571	1475779	3211424	2427049	3042295	2478538	1507231	822709.2	1890696	2801221	1779810	2414314	4031204	3556375	3804868	2332475	3431507	3796605	4355536	1948375	1833501	1857128	4502197	1921019	2753084	1994500	2930681	1959064
Spermine	101512.6	57220.62	7217.413	15900.86	131966.2	47253.02	66480.75	16092.68	30168.15	99639.02	128286.9	163989.1	160682.9	49641.93	48068.56	176477	94932.09	155828.1	134269.5	180236.3	69359.51	59637.2	17701.61	147176	78744.85	28593.12	44971.45	41402.11	276084.3	69079.54	154441	532696	254872.2	76273.94	465651.1	53390.14	76080.32	214423.6	196352.5	56266.61	86973.09	77225.63	140630	129771.1	53059.45	9799.989	203254.9	135790.1	206460.8	91028.96	259685.9	480500.2	93348.09	45396.08	38559.25	19999.18	11107.56
Carnosine	250824.9	613485.1	682929.5	639581.3	1337687	602939.9	517044.3	1357733	1211150	542020.2	370809.3	386232.9	386613.1	1098292	711243.8	664826.6	426837.1	742224.8	311988.5	847221.5	807991.3	1012345	497410.8	849619.5	889003.4	568900.5	469568.6	349985.2	176413.9	501747	575724.9	499181.7	569681.9	438781.4	557543.9	545516.3	482027.8	645734.3	1100700	716626.7	527137.2	766931.8	833389.1	543917.7	670192.2	518577.6	362357.3	881006.8	494859.3	562268.9	624890.9	740768.8	888380.5	828104.1	695341.9	1337508	751068.2
5-Guanidino-2-oxopentanoate	376817.6	376957	391426.6	425499.9	409193.2	417809.5	398809.5	479671.2	519024.5	410509.8	392923.4	376922.3	382128.5	707231.1	485287.7	433224.1	419715.6	394955.7	497238	488125.4	520703.2	476940.7	337618.6	564095.3	562012.5	361695.3	518917.7	359498	598403.6	456618.3	500745.3	533284.7	461787.9	296780	536952.1	538762.2	372978.8	411440.5	501985.2	500070.2	563710.9	745441	417605.2	321457.2	296922.3	385581.9	248192.3	337212.2	260670.3	425039.9	337642.2	296560.9	357984	441673.5	497237.8	461192.7	339928.3
Phosphocreatine	50720.29	33654.16	6916.213	0	32268.38	71619.34	19418.53	9563.898	14605	12968.89	21112.49	33643.93	57691.59	23319.22	17992.05	17921.28	15267.87	8725.633	17323.52	12683.59	7779.93	12433.14	5243.501	32976.86	12800.53	11571.33	105260.3	79239.6	20027.38	126220.9	23357.36	271480.8	154667.9	26132.1	15434.36	28605.44	30598.67	6720.671	57369.14	7203.16	9430.253	67401.99	8137.655	8815.015	17490.49	87026.78	20202.08	0	53763.74	8193.31	30098.07	35812.17	107386.6	21631.83	15107.13	30974.28	5886.92
Creatinine	1845013	1972387	2013040	2171786	1908327	2075407	1851245	1957756	1585941	2323110	1733400	2283679	1994508	2033736	1405641	1721622	1988238	1639251	2085700	1443373	2107932	2194945	2218476	2187164	2304091	1533273	2801717	1996568	1755486	1434063	2082853	2207541	2297401	1869243	2314963	2436736	2070126	2285479	2636820	2109025	2024509	2262624	2434460	2086498	1482041	2244070	1117454	2102295	1784663	2654654	2103515	2359882	1780174	2585694	2341575	1916524	2053127
4-Acetamidobutanoate	1343774	1465064	1424196	1877588	1378231	1213568	1198110	1452157	1531493	2569065	1589214	1655930	1841585	2324165	1753873	1313546	1940482	1332307	1333892	1544462	2729385	1558790	1407436	1594416	1930487	1233334	1538106	1401384	1718991	1492634	1170293	1552859	1362918	1276045	1538990	1517178	1854232	1386220	1936098	3042358	1988300	1892408	1521999	1311628	1271199	1306515	1104366	1317995	1227500	1606522	1590068	1409454	1353070	1724850	1376685	1503358	1521535
N-Acetylornithine	4096449	4771950	8608371	5867818	6946674	6465662	9317584	5806880	6917918	5807502	9189004	7671854	7768014	14799060	9142563	15885620	6583882	4455386	2819073	5059162	10041180	3327916	3387588	3704657	4568286	3962862	5592788	4886936	4697078	4666180	3380442	3780811	3799565	5714176	6367260	5314518	8882175	5229300	4849274	11092160	6797472	6808250	3487304	4080079	4538868	3634842	3547764	2181496	3280363	4424293	4116379	2607702	4054285	5933346	6185278	4498922	7855412
Guanidinoacetate	116311.3	93588.16	73215.86	124161.9	186232	329274	120533.6	200525.6	43639.07	19714.61	138540.9	191898.9	214753.6	60232.62	74426.3	72408.88	0	57964.68	104507.1	43435.39	67647.27	94839.04	93635.34	454452.6	116006.1	25564.49	54533.33	41316.2	50266.38	56309.18	70437.18	163998.1	233799.2	46929.34	142136.3	61472.57	10876.97	22353.37	196792.7	47406.46	50530.5	107249.9	163095.4	57604.42	83851.45	133399.3	70415.91	547176.2	88054.3	195515.1	108500.6	144628.5	56512.13	43712.42	208031.2	231464.8	20870.96
N-Succinyl-L-glutamate 5-semialdehyde	415397.8	635314	531038.9	488650.5	205061.2	430405.5	358293.3	321959.9	324969.3	742863.8	424246.6	522897.2	626048.6	390376	355094.2	491847.1	456141.4	302803.9	605897.6	346445.2	444019.6	565744.8	622370.7	463284.6	467198.3	208703.3	409403.4	229415.5	624122.2	466504.2	593654.3	514303	504080.4	264201.3	376419.8	249531.6	285522.8	339938.3	513737.3	543591.6	572486.9	528138.9	248783	263746.8	206291.3	440504.8	158948.2	486604.9	277877.6	665113.1	558886.2	423805.8	190107.4	342638.2	408419.4	410157.2	325000.1
Pantothenol	1478392	1743587	1907509	2203967	1551760	1583846	1438917	1777625	1899289	3662617	1417971	1559085	1717174	3944638	1277670	1313234	2076866	1048176	1048741	2780983	2824092	1531105	1283674	1687106	1878089	1171749	1374359	1118304	5214688	1179651	1085875	1057880	1764962	1317134	2734848	1365186	5259002	1798912	1248526	4687661	2343324	2525122	1724837	1261919	1574640	1354434	622410.7	2768170	2216720	1981333	3151401	1724741	1718678	1552390	1929472	1717698	1367304
5-6-Dihydrouracil	59305.46	85633.25	165723.9	105039.5	379301.2	158126.8	147601	347674.2	367265.4	179458.9	342844.8	234345.6	211543.2	304183.8	432425.9	248346.4	372624.1	534314.1	90719.78	123000	300945.7	134635.3	81276.77	296434.7	222975.7	197322.6	350702.1	189526.1	225501.9	72105.59	109247.6	119363.6	56307.56	601657.6	594697.8	450919.6	421396.7	508056.1	135130.3	383157.3	165576.6	155501.9	446164.7	339048	515367.3	235648.7	168028.3	86582.87	102926.2	82954.52	230569.6	62964.5	237753.5	241817.2	499104.7	222760.2	363728.2
Pantetheine	98410.41	118641.7	113192.4	99713.31	99846.04	128008.3	111921	108891.3	110044.3	571281.4	88323.9	124419.3	288168.8	169411	128933.2	96768.23	136597.1	109672.8	102856.2	111695.3	1286945	116789	109885.8	116261.4	107695.6	78578.93	131269.3	106205.7	111099.2	124582.4	120603	111963.4	132047.5	96626.3	96504.52	104045.4	259513.4	112852.5	110049.1	2883099	553866.4	127776	128850.8	128878.2	88401.59	105033.8	110653.4	123782.1	78791.51	108289.9	139235.9	155517.8	126948	140121.8	120739.4	127314.9	98383.55
L-Methionine S-oxide	908489.5	656112.3	789736.9	490082.9	415916	798821.5	1156509	345865.7	427960	720974.8	892929.1	909831.2	1459223	1115719	911535.5	3223324	1715692	337012.5	891295.3	577578.3	1058994	578147.2	648213.2	756307.7	572831.5	334115.2	529532.4	400102.6	776006.2	520335.2	722148.2	823716.8	737786.5	308404.1	666564.9	451244.7	637878.8	503832.2	720891.2	1032906	1108210	806549.7	421041.4	535519.9	402606.8	632684.2	403192.2	845801.7	522597.8	883943.7	827674.2	1040248	527501.2	776591.2	713810.7	602144.7	842683.8
3-methyldioxyindole	189444	192038	282862.8	400461.1	287327.4	597556.6	275974.8	276210.3	1040413	1944503	149605.2	251895.2	5206578	2978973	638082.2	280122.3	3728335	344619.6	202043.4	1090208	3403377	864238.1	384464.8	1262886	10868730	541900.2	343620.2	4650524	643230.7	229001.5	226322.6	214265.6	265365.4	190431	836914.2	307527.1	916911.6	431118.3	2510897	5563805	1912508	878953.9	181409.8	412242.6	292978.1	277133	165778.8	368764.6	304383.7	1679322	1411798	414382.4	324184	966806.6	408037.4	690526.2	1480994
Indole	546974.4	634401.8	731606	780816.7	679569.3	756094.1	725776.9	709183	616628.6	785627.4	417680.6	759469.3	645227.6	589433.4	535682.2	621788.5	582305.6	709053.6	638455.6	699773.6	662788.3	693122	709272	649007.4	750215.9	549016.8	869474.2	663040.1	496906.3	675271.2	653559.8	658991.2	872681.8	613797.4	660670.3	945464.7	822196.8	672562.4	846377.2	645367.6	703447.6	786901.2	610695.7	713771.5	504428.9	547019.1	494849.3	692816.2	566362.1	896551	759628.8	664018.8	640799.6	846928.6	691351.9	638767.7	625075.6
Indole-3-acetaldehyde	388374.6	892787.2	641729.4	781581.2	560055.5	725017.7	129622	622830.9	874777.7	256687.8	277731.2	1112345	560289.6	365700.9	739597	284768	779237	706373.8	434918.1	439998.8	1393614	1037829	495744.2	653631.7	534372.8	478157.9	582524.2	536956.4	194950.4	698151.5	336457.9	299132	1243143	318272.2	193218.6	325281.3	689346.8	892326.7	625073.1	417618.7	894875.1	1122351	399324.1	522621.5	493711.3	777796.2	333789.8	697394.6	490399.6	722386.1	205459.7	822364.1	896617.2	800129.1	730700.3	1172988	626621.1
Indole-3-acetate	51939.38	44437.58	68679.52	70162.13	51153.91	128903.2	29735.24	115912.6	35416.68	44207.56	53394.83	57984.95	64495.5	52957.5	28699.54	30305.14	54818.29	92777.13	44247.66	31349.47	49221.07	41744.62	62983.28	45371.67	52963.86	38498.04	35834.16	88198.59	50582.96	20297.79	42887.36	46135.75	114291.1	47599.42	56456.36	24046.91	19995.87	44421.08	56144.22	57638.14	82342.71	57294.18	49754.79	13817.15	29948.32	39797.46	20236.56	57560.41	33123.06	39989.3	33574.5	60662.8	34569.76	114192.5	40888.7	47177.77	9124.325
Indolepyruvate	123468.5	109418.9	102823.6	114624.8	232839.7	59037.28	53692.8	108855.9	50496.5	124271.4	80649.07	129850.9	169549.1	45749.69	73774.51	48247.74	49711.41	34456.96	111532.6	87579.21	127667.8	85073.69	99401.73	35758.28	28538.41	22813.1	31210.7	28133.76	72953.98	111781.7	96750.95	114025.5	122793.4	16183.46	27181.92	55187.03	31899.85	42129.21	75053.01	115544.4	153484.6	169199	28698.81	39432.39	37111.59	59730.5	22638.8	89565.91	62027.17	124779.5	45835.31	109582.2	29826.33	24380.17	39164.68	51936.25	27827.93
Indoxyl	635234.4	1477178	563944.1	2864615	1498688	1414281	931275.6	2336930	3920180	4962110	786335.8	1626988	4408018	5834632	2062812	256327.5	5841960	4049672	846747	2539262	8668241	3381024	1016639	6804168	3498937	1684966	733090	2753132	4186021	689732	1032387	1172140	3463890	1251520	4535028	1309619	3511955	3432780	183634.3	9913740	4718506	5580872	1425693	1282432	695810.4	886979.4	528075.6	1110839	2341637	3206029	7213470	2343316	539405.4	3310925	835753.3	652021.5	1473254
6-Hydroxykynurenic acid	506797.6	463988.3	494875.5	514898	787662.8	637072.7	571593.8	1053985	1067770	716207.4	808648.2	1048147	548185.7	1217359	687997.1	721186	565129.7	831319	461240.3	624388.4	588715.9	771658.8	620806.7	719759	1936431	493509.7	850908.6	924736.2	478075	618880.5	847947.6	612751.4	476292.6	545872.5	589931.2	864847	559888.1	518968.2	753025.2	433189.7	602170.3	758459.8	1011492	704419.6	740773.8	579061.9	599018.9	694891.9	426987.5	658518.2	571557.7	625451.8	841097.2	780120.2	593120.3	865272.2	659279.7
kynurenine	358758	441813.7	374097.4	474712.6	409012.6	384334.4	322312	393331	507269.3	429880.7	471321.4	446459.2	309394.4	486421.1	401737	338514.8	458239.8	348790.4	451177.4	409597.8	410078.8	392928.1	421217.5	450136.4	552586.7	279013.8	468270	347548.1	413472	541414.1	446848.2	405302.8	397273.2	405456.2	412632.5	393265.3	473587.4	503090	514325.6	476064.9	330541.7	501286.2	357274.8	457523.9	397497.2	474004	277889.7	485118	344903	427045	320389.5	331997.5	468745.2	398700.5	467266.2	457380.1	430193.5
N-formyl kynurenine	78605.62	365900.7	184015.1	148977.7	128285.4	70006.16	103679.8	53563.52	75555.63	76579.44	128106.9	177697	75213.09	77466.98	86612.55	82745.69	69590.09	125410.8	163543.8	212273	60226.92	155726.5	71554.48	74469.26	93542.27	105011.2	290615.6	119436.2	248079.9	277355	163222.5	165055.6	82404.95	164473.8	80230.94	157661.9	67330.71	70569.26	65069.67	57588.39	54630.81	70057.12	110800.8	307124	169569.5	133400.5	125184	69647.67	369315.6	67580.98	74763.09	74392.59	149476	69423.9	93760.52	482131.3	187482.7
Anthranilate	1890651	2293462	2354201	2485979	1726372	2019486	1257018	1917637	1429321	2842109	3261127	3193726	2723566	2008910	1480287	1311804	1640007	1317401	2488753	2300332	3356306	2776926	2594503	2236664	1674204	1845264	2012905	1792253	1997198	1485725	2070192	3032376	2442172	1474420	1709223	1322290	1983030	2297816	2985450	2695308	1917892	2967099	2888378	2170610	1660762	2229261	1536777	2383754	2877377	2789655	2357785	2932597	2318186	2238588	2274533	1810909	2001748
Hydroxyindole-acetylglycine	76357.59	77311.43	59618.63	79524.27	104362.3	91100.79	99607.65	101515.9	85328.12	116202.2	73471.66	80594.46	87660.98	79347.98	79831.3	91668.07	91858.68	92928.1	96740.09	72794.84	84347.66	75547.33	72424.43	55168.75	77012.78	59614.72	92030.87	42339.8	78984.8	89962.56	79503.72	82189.14	68056.23	59912.51	72893.19	82963.84	68334.76	75499.49	97610.03	94023.75	115521.5	102450.9	65312.36	67210.35	64426.01	78673.7	57600.92	66575.04	49108.63	89252.25	83198	56005.44	83967.09	66369.3	81134.68	92488.15	75919.82
L-Adrenaline	702617.5	901933.3	1057716	1003441	770407.3	723560.7	788602.8	664587.9	898134.8	873882.7	1000606	716390.7	641816.1	861459.1	904412.9	723388.2	809640.5	661941.1	903361.8	935827.6	890544.8	1028660	841143.5	1012281	1103743	804040.2	880816.1	682781.7	897884.9	836516	879703.2	737432.7	863702.2	845010.8	819733.3	958615.4	899910.5	1013849	758414.6	737564.2	856011.7	1055634	929953.1	783491.6	805314.6	801856.7	585645.2	973825.8	943490.7	962637.3	868570.8	656144.1	924044.2	1140459	1085604	1242781	921784
Dopamine	1067876	1125134	1499067	1710708	1382444	1036741	776609.6	1078380	1643694	1980337	1357943	1658147	1027281	1793226	1715151	1392282	1691611	1408075	1268978	1586754	1694435	2073199	1511240	1631836	2075389	1360982	1428117	1101542	2237004	1533869	1501502	1267262	1295879	1025810	1716307	1555374	1534189	1729534	1920106	1620126	1592560	1946302	1520467	1426424	1576355	1230066	1079241	1485465	1628249	1551895	1741261	1308835	1684334	1582350	1358231	2099588	1723190
Serotonin	183877	347636.2	421800.5	347055.2	501806.6	1144274	240375	597320.3	545684.6	211814.8	190333.2	347379.6	435854	386140.2	549950.6	288757	479525.8	466632	316098.1	317105.2	522739.8	401631.6	284027.4	515630.6	347557.9	284312	311215.3	325179.3	259520.6	487937.8	211000	169293.4	622645.7	256480	280568.2	286697.6	414552.5	513712.9	342236.4	271552.2	438367.5	516993.7	377254.2	349746.1	315743.9	561003.8	270446.4	298829	298833.5	333345.1	172015.8	416594.5	577035.1	517759.6	566329.8	610335.6	500299.2
Ectoine	1369566	1840672	1696293	1794333	2093400	1829573	1286809	1651151	1487883	1883120	1749892	1317180	905122.5	1390760	1469282	1297468	1340357	1102182	1257148	748069.1	1636769	1374466	1141479	1736587	1479451	964325.9	1483869	432578.5	1044781	1553926	854002.6	685576.8	1531709	1277097	780040	1134463	1550187	1535013	1306174	1514166	1450530	1481114	1775138	1353671	1707265	1264619	1108546	1838670	1150512	1487523	953954.2	1491038	1605103	1548693	1165445	711187.1	1072485
Acetylcholine	30727090	37444310	34091960	35600480	32655010	46641280	28221340	29085450	35695740	37943210	40713790	38112360	30442890	39611240	34534860	26903210	52777270	30856720	29847720	40868920	52918530	42792020	38502620	31177440	35796160	26458690	34857540	23789050	45405050	44493520	33980600	33346720	35477810	28144400	41586330	29495730	31835190	33565110	39951430	36138300	32627050	41687920	30434370	35705180	31824700	30806210	24196970	32897680	35656660	38103790	36426140	28622560	37338030	29927090	33807280	42408530	29858130
Choline	37544560	27027740	29741160	26208850	35429920	56061370	59030610	32461280	28623900	31074480	38744050	43497220	36222590	35317180	43820380	67432630	49179190	36533200	34966350	36864380	25166760	24704160	19887730	29940940	27390130	35500630	34301440	27890770	23867580	33877530	43744240	52036530	35257240	32519310	34150960	30497960	27468660	38744500	27010380	27046060	37539300	26824710	33317140	33079210	20293140	23799770	19354790	30496160	39563070	37732400	32678370	54658640	20903210	34578680	34908150	26967070	31607030
L-Carnitine	2389888	3795413	2984008	4133383	2949350	3003749	3401898	3797912	4471452	2538625	3843601	3348484	3202940	4733886	4372468	3187659	3953992	3364362	2559853	3494081	4342614	3287295	3104117	4390870	5150534	3470622	2826618	2619836	2345084	3134344	2381624	3637126	2832767	3325886	3210136	3559349	3046241	2744004	3233079	4373114	2920118	3415584	4712336	3099666	3713011	2360663	3139492	3810551	3003615	3538436	2719237	3298270	4633226	4445894	4393273	4911638	4260622
acyl-C2 (acetyl-carnitine)	2021809	3035864	2596241	2869711	6583280	3452261	2255127	5405346	4690684	2377101	2128074	2993279	2029385	3280543	2681043	2500102	3067293	2033218	2559029	2538212	2652344	2922250	2222066	3152724	3274480	2524689	3078198	1790504	2439173	2537319	2302960	2476603	2465140	1859799	2883369	2490508	2850005	2876435	2862559	2583745	2685236	2668967	2851208	2561116	2612982	3112325	1643579	2847454	2054440	2854087	2415772	2081248	3027545	3573065	2871067	3840281	2702891
acyl-C3 (propionyl-carnitine)	851319	1635095	1636917	1619677	1578128	1519669	1460737	1854964	1976871	1513994	1586862	1071621	1448820	2160630	1558134	1521214	1734543	1329345	1198645	1326663	1619986	2117490	1309820	2074410	2171370	1424918	1682705	1251600	841275.2	1186282	1377778	1174931	1252888	1414403	1949221	1472629	1431843	1819458	1708078	2058930	1560175	1585505	1765175	1428742	1497981	1336071	964342.9	1730282	1319156	1763170	1621303	1462901	2180224	2231548	2037157	2764820	1974630
acyl-C4 (butanoyl-l-carnitine)	228181.2	311526.5	352528.5	387874.8	360217	307527.1	299383.7	422220.8	444485.3	438024.9	422994.1	202032.2	348028.4	444697.7	441925.9	405226.2	400771.3	311322.8	273280.9	362067.3	564278.2	545357.5	343189.2	495895.2	433166.1	345543.2	444204.1	406875.8	151479.1	365845.9	322046.2	284444.9	344949.6	371663.7	507976.5	488106.2	330180.9	529746.6	494263.5	469078.4	441940.1	405126.7	471861.5	451102.5	332872.5	353071.8	309257.2	448426.2	249786.4	346753.5	443619.6	286793.2	477327.6	512800.8	348661.8	473663.2	411152.1
acyl-C4-OH (Hydroxybutyrylcarnitine)	297133.1	182154.3	350496.2	7435294	215276.7	334644.1	176396.5	202242	103828	78043.44	1677448	293497.8	78716.57	142021.1	112996.4	348716.4	96842.43	133457.9	997953.5	987993.8	102332.9	94535.81	127796.1	98305.4	117244.3	115099.7	381941.8	137469.6	158819.4	398837.8	197430.9	1060277	265214.3	152652.9	244790.9	174525.9	88643.41	117574.8	103361.6	69898.54	133975.4	90092.1	196540.8	156846.5	89394.44	4563564	258100.3	124715.5	97764.31	196454.8	382722.3	127224.4	70399.91	186077.2	386468.5	100311.5	103834.2
acyl-C4-DC	753268.7	1186560	1310995	1270902	1185174	1211937	932001.3	1370200	1398684	966484.8	1132677	1130486	1096559	1699542	1187136	848775	1499137	1135202	942772.7	924078.8	1502064	1365474	1059282	1677098	1941890	1092060	1319962	924178.2	627497.6	973793.7	1105346	1021656	1299553	1106557	1335727	1136090	1167383	1342601	1539500	1450549	1510557	1319120	1606582	1182858	1182390	1332729	730966.4	1542112	890912.7	1477957	1037763	1272236	1400518	1864840	1451289	1858713	1497108
acyl-C5 (isovalerylcarnitine)	125044.5	109107.1	98113.96	122565.2	145922.1	128379	126444.2	117562.8	134180.5	138611.6	129830.2	122995.9	117760.5	144023.1	130113.8	109421.2	125325	95640.16	119946.7	180965.8	121807.5	141019.8	105084.4	135717.8	122698.3	118225.3	108682.4	125545.6	328596	190743.4	110658.1	115620.5	113024.7	83830.62	141070.7	137070.3	132700.5	132464.6	85234.33	124649.4	142561.4	141867.2	98999.24	113827.8	121398.1	109862.3	134239.4	106952.7	153378.9	136650.2	107569.3	87302.38	123947.4	129219.8	99264.6	143564.6	160386.1
acyl-C5:1 (Tiglylcarnitine)	140812.8	132705.7	158577.2	186526.5	220987.7	192686.4	153824.7	192377.6	194846.2	228395.5	127669.9	118685	187752.8	280784	188708.8	192365	205622	211015.6	161813.5	160736.9	252662.5	251321.7	175385.1	207125.6	237352	188411.9	232917.2	159380.7	255799.2	157529.7	232957.4	123085.8	174392.9	140133.8	246486.7	177909.5	164512	281380.9	169087.3	145588.9	200515.7	246723.1	227046.1	93128.81	192376.3	188790.8	99135.04	178881.4	173366	175754.4	190915.7	170680.3	260375	264945.6	117887	300526.9	135053
acyl-C5-OH	166465	169930.9	153987.9	114891.8	162389	201705.8	179945.7	280551.2	259131.8	161729.5	161802.1	168292.2	164837.1	236901.3	198225	187530.6	158025.2	134778.7	84908.7	124204.1	129601.4	226358.5	170609.4	256499.6	246689.4	168187.6	290368.9	146013.8	182727.6	213396.6	150577.9	122305.2	169806.6	238078.9	273973.7	160178.6	195331.3	268796.8	217378.9	180229.6	260624.5	202451.6	261590.4	194435.9	155499.5	195155	108061.9	224442.8	94969.72	153359.6	161877.6	186837.3	222191.9	272988.9	153372.9	235168.4	153586.4
acyl-C6 (hexanoyl-l-carnitine)	74196.46	67249.97	61998.91	91536.03	124465.2	183446.2	174337.7	69033	54343.71	94541.38	91374.69	130140.6	126961.8	56868.9	72348.73	121483	107303.3	71142.4	76508.35	87019.46	75098.23	81304.41	59796.89	72433.36	61198.57	48288.59	60799.93	68196.45	78784.87	85292.65	65926.15	130458.5	97460.45	85591.35	112536.7	117418.5	58392.49	77957.19	91206.66	91253.76	72504.1	138127.6	155110.4	104157.8	101651.7	81530.31	86273.6	92756.23	191812	73909.52	75739.14	79955.28	79081.66	67588.32	67817.51	77000.09	91394.07
acyl-C6-DC	32600.2	59562.02	35432.66	52231.97	57263.54	37761.87	52094.68	53083.09	65578.49	61102.05	57176.36	61573.02	39537.07	51453.81	48071	50262.29	49073.73	50829.28	59323.56	53981.2	48612.43	66761.63	47480.9	46225.61	43882.54	54509.09	50313.31	51155.39	41335.13	73626.2	56905.77	48239.03	39010.07	46855.38	54092.61	45927.37	45480.28	56726.5	46927.03	39933.05	44279.54	66802.3	41888.36	62780.3	45604.08	30022.48	40315.12	39582.58	43258.52	48759.96	43488.66	61728.76	56989.69	35326.02	39355.89	58540.36	46521.72
acyl-C8:1 (octenoyl-l-carnitine)	35182.78	29038.66	39780.71	41130.62	57674.41	36302.07	35354.34	48103.17	44326.51	65103.5	30296.22	48212.77	41476.03	33417.46	40958.86	32387.23	42701.7	37272.81	42769.67	31599.03	44806.02	56009.14	35120.81	29637.65	36894.36	36297.39	40902.2	51983.56	24233.19	56594.44	43615.17	26622.15	42193.78	37820.99	44414.73	38257.56	46217.58	47419.89	44287.72	32825.98	49081.86	42934.98	39332.62	44187.72	44745.62	40790.5	34574.83	26039.07	39360.65	40592.51	35848.38	44391.49	49841.83	43994.79	31483.91	59787.38	45948.45
acyl-C12 (O-dodecanoyl-carnitine)	1873965	1714315	1595063	1951306	1718980	1168304	1452869	1166990	1259742	1770511	1519938	2265456	1455108	1630061	1379068	1246478	1495007	1171998	1673530	1609869	1438712	1627075	1663446	1330901	1070152	1551843	1408346	1706046	1773124	1783321	1568433	2303241	1810108	1377285	1893591	1248440	2102111	1654570	1549552	1758267	1916996	1896228	1173900	1760682	1369303	1795188	1299527	1514429	1281585	1900480	1684820	1436008	1686446	1542995	1822162	1448616	1643523
acyl-C12:1 (O-dodecenoyl-carnitine)	8315.812	21794.87	7235.876	4949.109	2382.425	16297.1	8232.935	1424.57	3804.057	5321.724	43865.88	10823.28	2648.457	1701.621	8076.168	6988.083	1812.978	1371.574	12183.39	9998.046	1486.64	1706.298	3820.779	7084.256	8346.056	1390.595	3288.709	1261.407	2989.972	7553.236	6548.891	12568.36	4382.905	1431.693	1194.172	1825.628	3699.123	975.9404	10238.64	1607.601	4758.197	7043.748	4517.888	4604.181	3878.85	2696.827	6353.936	5344.196	2466.385	5667.694	3013.091	3464.614	4375.048	1064.784	3738.007	4759.692	3053.088
acyl-C14 (O-tetradecanoyl-L-carnitine)	146847.3	77730.27	71678.81	88435	110266.6	423650.4	187730.4	166163.1	23788.31	23860.09	120033.9	306709.5	32226.24	47243.04	23310.87	399014.9	13273.37	131170.5	126011.5	55631.89	9256.835	81291.09	65990.9	61636.5	77363.15	45633.12	93587.48	36437.09	80665.66	65928.77	223220.8	402896.3	257496.4	92766.91	198881.9	140967.2	7519.36	68532.91	393946.5	9927.684	38091.49	74825.16	274852.4	117152.4	98316.69	150294.1	47596.69	71363.1	203878.6	64458.27	555732.2	190033.6	78791.8	101394.7	60725.39	31887.28	26768.18
acyl-C14:1 (Tetradecenoyl Carnitine)	102161.1	92402.88	63435.96	105157.9	85713.66	300732.3	220502.6	68844.69	27555.28	60715.13	122961.4	299656.7	30539.55	65067.8	29272.06	774104.8	44818.87	41624.38	173443.8	104246.3	45737.97	70226.2	51385.52	61641.45	60540.79	61129.67	93119.69	30464.86	57969.69	86928.91	549293.8	541425.4	196129.6	37074.75	171399	221145.6	45254.34	84582.7	417205.2	38731.33	32593.2	80608.59	304998.6	148609.3	125408.5	131354.8	58838.67	36876.94	204056.4	101135.9	605528.3	225747.5	94360.34	90173.15	72879.98	54090.86	37142.03
acyl-C16 (L-Palmitoylcarnitine)	53075.33	49669.66	42048.95	44116	61652.48	198932.8	45426.74	110254.7	25365.65	30326.81	64814.58	108326.1	34077.93	39277.11	23334.44	164877.4	22678.47	108077.1	70650.19	34439.13	16646.16	53110.86	61481.39	54925.26	37925.48	26177.29	44811.36	31507.62	50591.99	19411.29	129109.6	107977.3	167787.2	114234.6	100003.9	59467.86	29667.85	72715.7	143483.3	12781.68	26243.37	68664.31	138317.1	79022.13	32941.1	120723.3	28480.93	54101.64	61723.72	55999.98	166233.3	106405.5	38105.51	102789.5	74612.17	36974.46	31223.33
acyl-C16:1 (Hexadecenoyl-carnitine)	69215.1	64440.18	35465.56	74097.23	123701.2	217488.4	132153.8	52692.64	26724.2	24257	70509.98	137695.4	16496.32	38515.46	20772.22	492042	4425.749	63880.12	78192.57	41454.03	5823.993	57318.86	73798.24	67389.66	70823.38	46046.8	70630.38	22145.28	82801.34	31201.5	292860.5	266343	133288.5	101222.6	118558.6	138230.4	18748.38	79166.7	306346.6	6366.656	19006.98	69161.22	156938	145871.7	67531.98	136389.1	33975.98	38121.78	112056.5	44608.24	496066.8	147605.8	88369.13	58376.99	68151.41	52179.77	24641.94
acyl-C18:1 (O-octadecenoyl-L-carnitine)	47717.94	60085.22	28664.58	48197.58	102343.1	143704.9	58168.27	87353.48	41446.68	33962.24	66241.74	81243.32	39063.52	45776.86	33978.97	195291.5	31548.61	110085.9	73871.41	51020.19	14334.28	65309.11	65993.84	59773.19	54849	36333.36	54969.28	34551.41	80241.34	24937.35	121501.2	131396.8	107219.1	102844.2	122228.8	65558.96	31441.78	103552.7	180515.5	12625.08	30809.5	94671.41	138837.9	91097.34	40161.52	87246.85	19412.56	56287.44	71454.28	45718.45	245437.5	87658.5	50169.04	74814.88	93396.66	39312.87	36787.36
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CmpdID	parent	medRt
L-alanine	C00041	90.05499	0.645478
L-arginine	C00062	175.1183	0.6315089
L-glutamate	C00025	148.0605	0.6507073
L-histidine	C00135	156.0768	0.597219
L-leucine/L-isoleucine	C00123	132.1019	0.6764091
L-lysine	C00047	147.1128	0.5946397
L-methionine	C00073	150.0584	0.6744831
L-phenylalanine	C00079	166.0862	0.6773059
L-proline	C00148	116.0706	0.6667809
L-threonine	C00188	120.0655	0.6502603
L-tryptophan	C00078	205.0975	1.718486
L-tyrosine	C00082	182.0811	0.6755308
L-valine	C00183	118.0863	0.6737884
AMP	C00020	348.0698	0.7020923
dAMP	C00360	332.0748	0.6995777
Adenosine	C00212	268.1033	0.8730927
Guanine	C00242	152.0567	0.6718273
Cytidine	C00475	244.0924	0.6614048
Cytosine	C00380	112.0504	0.6467662
Hypoxanthine	C00262	137.0459	0.6765552
Xanthine	C00385	153.0408	0.6760875
Allantoate	C00499	177.0609	0.6151313
5-Hydroxyisourate	C11821	185.032	0.640583
Urate	C00366	169.0358	0.6768061
5'-Phosphoribosyl-N-formylglycinamide	C04376	315.0583	0.6409704
Pyridoxal	C00250	168.0655	0.6726074
4-Pyridoxate	C00847	184.0605	0.6708184
Nicotinamide	C00153	123.0552	0.6720911
5-Phosphoribosylamine	C03090	230.0423	1.747456
5-Oxoproline	C01879	130.0499	0.6512588
gamma-Glutamyl-gamma-aminobutyrate	C15767	233.1131	0.6671
L-gamma-Glutamyl-L-hypoglycin	C08280	271.1282	0.6727219
(5-L-Glutamyl)-L-glutamine	C05283	276.1183	0.6579125
Cystathionine	C00542	223.0712	0.6755968
Dimethylglycine	C01026	104.0706	0.6600484
Phosphoserine	C02532	186.0164	0.6462191
S-Adenosyl-L-homocysteine	C00021	385.1231	0.6596406
Tetrahydrofolate	C00101	446.1841	0.6614858
10-Formyltetrahydrofolate	C00234	474.1804	0.6638721
Dihydrofolate	C00415	444.1669	0.6640869
L-Citrulline	C00327	176.1029	0.6475477
Argininosuccinate	C03406	291.13	0.6744452
Putrescine	C00134	89.10728	0.5889561
Spermidine	C00315	146.1651	0.5604926
Spermine	C00750	203.2227	0.5581879
Carnosine	C00386	227.112	0.6694293
5-Guanidino-2-oxopentanoate	C03771	174.0874	0.6697415
Phosphocreatine	C02305	212.0415	0.6092203
Creatinine	C00791	114.0663	0.6725869
4-Acetamidobutanoate	C02946	146.0811	0.6663795
N-Acetylornithine	C00437	175.1077	0.6634464
Guanidinoacetate	C00581	118.0612	0.6448632
N-Succinyl-L-glutamate 5-semialdehyde	C05932	232.0813	0.7017308
Pantothenol	C00864	220.1178	0.6808668
5-6-Dihydrouracil	C00429	115.0503	0.6758614
Pantetheine	C00831	279.1335	1.709081
L-Methionine S-oxide	C02989	166.052	0.6527985
3-methyldioxyindole	C05834	164.0705	1.812454
Indole	C00463	118.0651	1.7677
Indole-3-acetaldehyde	C00637	160.0754	0.6723492
Indole-3-acetate	C00954	176.0705	1.876339
Indolepyruvate	C00331	204.0661	1.725251
Indoxyl	C05658	134.06	1.842703
6-Hydroxykynurenic acid	C08480	206.0449	1.715592
kynurenine	C00328	209.0919	0.6721615
N-formyl kynurenine	C02700	237.0846	0.873772
Anthranilate	C00108	138.0549	0.672778
Hydroxyindole-acetylglycine	C05832	249.0864	1.734003
L-Adrenaline	C00788	184.0967	0.6735492
Dopamine	C03758	154.0863	0.6744328
Serotonin	C00780	177.1016	0.673637
Ectoine	C06231	143.0817	0.6661736
Acetylcholine	C01996	146.1176	0.6721845
Choline	C00114	104.1069	0.6346508
L-Carnitine	C00318	162.1124	0.6654194
acyl-C2 (acetyl-carnitine)	C02571	204.123	0.6752709
acyl-C3 (propionyl-carnitine)	C03017	218.1386	0.6758923
acyl-C4 (butanoyl-l-carnitine)	C02862	232.1542	0.6730487
acyl-C4-OH (Hydroxybutyrylcarnitine)	HMDB13127	248.1501	1.728013
acyl-C4-DC	HMDB13133	262.128	0.6715382
acyl-C5 (isovalerylcarnitine)	C20826	246.1699	1.762811
acyl-C5:1 (Tiglylcarnitine)	HMDB02366	244.1541	0.673397
acyl-C5-OH	ac107	262.1645	0.6752376
acyl-C6 (hexanoyl-l-carnitine)	HMDB00756	260.1853	1.840059
acyl-C6-DC	ac109	290.1593	1.751528
acyl-C8:1 (octenoyl-l-carnitine)	ac111	286.2011	1.743713
acyl-C12 (O-dodecanoyl-carnitine)	HMDB02250	344.2792	1.792907
acyl-C12:1 (O-dodecenoyl-carnitine)	HMDB13326	342.2653	2.447896
acyl-C14 (O-tetradecanoyl-L-carnitine)	HMDB05066	372.3104	1.994452
acyl-C14:1 (Tetradecenoyl Carnitine)	HMDB13329	370.2947	1.957403
acyl-C16 (L-Palmitoylcarnitine)	C02990	400.3416	2.068676
acyl-C16:1 (Hexadecenoyl-carnitine)	HMDB06317	398.3258	2.013333
acyl-C18:1 (O-octadecenoyl-L-carnitine)	HMDB06351	426.3573	2.087613
METABOLITES_END
#END