#METABOLOMICS WORKBENCH amitch_20210401_113909 DATATRACK_ID:2554 STUDY_ID:ST001754 ANALYSIS_ID:AN002858 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	April 29, 2021, 2:50 pm
#PROJECT
PR:PROJECT_SUMMARY               	We are examining the etiopathogenesis of canine diabetes to determine the
PR:PROJECT_SUMMARY               	relevance of these animals as a naturally occurring model of human type 1
PR:PROJECT_SUMMARY               	diabetes. We will undertake phenotypic, metabolic, and immunologic
PR:PROJECT_SUMMARY               	investigations in diabetic dogs to better characterizetheir diabetes and attempt
PR:PROJECT_SUMMARY               	to identify potential biomarkers of a pre-diabetic state.
PR:INSTITUTE                     	University of Florida
PR:DEPARTMENT                    	Diabetes Institute (Wasserfall/Atkinson)/College of Veterinary Medicine (O'Kell)
PR:FIRST_NAME                    	Allison
PR:ADDRESS                       	2015 SW 16th Ave
PR:EMAIL                         	aokell@ufl.edu
PR:PHONE                         	352-294-4471
PR:PROJECT_TITLE                 	Utility of canine diabetes as a model for human type 1 diabetes (part-II)
PR:LAST_NAME                     	O'Kell
#STUDY
ST:STUDY_TITLE                   	Metabolomic Analysis of Canine Diabetes (part-II)
ST:STUDY_SUMMARY                 	Blood was collected from diabetic dogs and healthy control dogs. Diabetic dogs
ST:STUDY_SUMMARY                 	and control dogs were breed matched where possible. Timing of blood collection
ST:STUDY_SUMMARY                 	after a meal was matched as best as posible. Serum was frozen at -80C.
ST:INSTITUTE                     	University of Florida
ST:LAST_NAME                     	O'Kell
ST:FIRST_NAME                    	Allison
ST:ADDRESS                       	2015 SW 16th Ave
ST:EMAIL                         	aokell@ufl.edu
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	30
ST:STUDY_TYPE                    	Single time point blood collection
ST:PHONE                         	352-294-4471
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Canis lupus familiaris
SU:TAXONOMY_ID                   	9615
#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           	-	313074	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fasted | Breed:Miniature Pinscher	RAW_FILE_NAME=QE2_lm_64_O'Kell_1[313074]p
SUBJECT_SAMPLE_FACTORS           	-	325419	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Bichon Frise	RAW_FILE_NAME=QE2_lm_64_O'Kell_2[325419]p
SUBJECT_SAMPLE_FACTORS           	-	329649	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fasted | Breed:Mix	RAW_FILE_NAME=QE2_lm_64_O'Kell_3[329649]p
SUBJECT_SAMPLE_FACTORS           	-	353791	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Silky Terrier	RAW_FILE_NAME=QE2_lm_64_O'Kell_4[353791]p
SUBJECT_SAMPLE_FACTORS           	-	355594	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fasted | Breed:Mix	RAW_FILE_NAME=QE2_lm_64_O'Kell_5[355594]p
SUBJECT_SAMPLE_FACTORS           	-	349937	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fasted | Breed:Rottweiler	RAW_FILE_NAME=QE2_lm_64_O'Kell_6[349937]p
SUBJECT_SAMPLE_FACTORS           	-	354675	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Maltese	RAW_FILE_NAME=QE2_lm_64_O'Kell_7[354675]p
SUBJECT_SAMPLE_FACTORS           	-	346336	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Mix (Jack Russell Terrier)	RAW_FILE_NAME=QE2_lm_64_O'Kell_8[346336]p
SUBJECT_SAMPLE_FACTORS           	-	319373	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fed | Breed:Cavalier King Charles Spaniel	RAW_FILE_NAME=QE2_lm_64_O'Kell_9[319373]p
SUBJECT_SAMPLE_FACTORS           	-	327679	Diabetic or Healthy:Diabetic | Sex:MI | Fasted or Fed:Fed | Breed:Labrador retriever	RAW_FILE_NAME=QE2_lm_64_O'Kell_10[327679]p
SUBJECT_SAMPLE_FACTORS           	-	308098	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fed | Breed:Miniature Australian Shepherd	RAW_FILE_NAME=QE2_lm_64_O'Kell_11[308098]p
SUBJECT_SAMPLE_FACTORS           	-	333987	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fed | Breed:Mix (Pug/beagle)	RAW_FILE_NAME=QE2_lm_64_O'Kell_12[333987]p
SUBJECT_SAMPLE_FACTORS           	-	348332	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fed | Breed:Rottweiler	RAW_FILE_NAME=QE2_lm_64_O'Kell_13[348332]p
SUBJECT_SAMPLE_FACTORS           	-	242045	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fed | Breed:Miniature Schnauzer	RAW_FILE_NAME=QE2_lm_64_O'Kell_14[242045]p
SUBJECT_SAMPLE_FACTORS           	-	349833	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Pomeranian	RAW_FILE_NAME=QE2_lm_64_O'Kell_15[349833]p
SUBJECT_SAMPLE_FACTORS           	-	344481	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Miniature Pinscher	RAW_FILE_NAME=QE2_lm_64_O'Kell_16[344481]p
SUBJECT_SAMPLE_FACTORS           	-	292894	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Bichon/Poodle	RAW_FILE_NAME=QE2_lm_64_O'Kell_17[292894]p
SUBJECT_SAMPLE_FACTORS           	-	243765	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Mix	RAW_FILE_NAME=QE2_lm_64_O'Kell_18[243765]p
SUBJECT_SAMPLE_FACTORS           	-	359130	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Silky Terrier	RAW_FILE_NAME=QE2_lm_64_O'Kell_19[359130]p
SUBJECT_SAMPLE_FACTORS           	-	355837	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Mix	RAW_FILE_NAME=QE2_lm_64_O'Kell_20[355837]p
SUBJECT_SAMPLE_FACTORS           	-	309999	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fasted | Breed:Rottweiler	RAW_FILE_NAME=QE2_lm_64_O'Kell_21[309999]p
SUBJECT_SAMPLE_FACTORS           	-	301154	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fasted | Breed:Maltese mix	RAW_FILE_NAME=QE2_lm_64_O'Kell_22[301154]p
SUBJECT_SAMPLE_FACTORS           	-	298006	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Mix (Jack Russell Terrier)	RAW_FILE_NAME=QE2_lm_64_O'Kell_23[298006]p
SUBJECT_SAMPLE_FACTORS           	-	277908	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fed | Breed:Cavalier King Charles Spaniel	RAW_FILE_NAME=QE2_lm_64_O'Kell_24[277908]p
SUBJECT_SAMPLE_FACTORS           	-	280189	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fed | Breed:Labrador retriever	RAW_FILE_NAME=QE2_lm_64_O'Kell_25[280189]p
SUBJECT_SAMPLE_FACTORS           	-	328335	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fed | Breed:Miniature Australian Shepherd	RAW_FILE_NAME=QE2_lm_64_O'Kell_26[328335]p
SUBJECT_SAMPLE_FACTORS           	-	232368	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fed | Breed:Mix (Beagle)	RAW_FILE_NAME=QE2_lm_64_O'Kell_27[232368]p
SUBJECT_SAMPLE_FACTORS           	-	295509	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fed | Breed:Rottweiler	RAW_FILE_NAME=QE2_lm_64_O'Kell_28[295509]p
SUBJECT_SAMPLE_FACTORS           	-	274821	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fed | Breed:Miniature Schnauzer	RAW_FILE_NAME=QE2_lm_64_O'Kell_29[274821]p
SUBJECT_SAMPLE_FACTORS           	-	360399	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Pomeranian	RAW_FILE_NAME=QE2_lm_64_O'Kell_30[360399]p
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood collected by peripheral venipuncture into red top tube (containing clot
CO:COLLECTION_SUMMARY            	activator). Blood was allowed to clot, then centrifuged at 2000 g x 7.5 minutes
CO:COLLECTION_SUMMARY            	between 20-30 minutes after sample collection. Serum was frozen immediately
CO:COLLECTION_SUMMARY            	after separation (always within 1 hour of collection) at -80 C.
CO:SAMPLE_TYPE                   	Blood (serum)
#TREATMENT
TR:TREATMENT_SUMMARY             	None for research study. Variable medications may have been received by diabetic
TR:TREATMENT_SUMMARY             	dogs. Healthy dogs are only allowed to receive flea/tick/heartworm
TR:TREATMENT_SUMMARY             	preventatives.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	see protocol attached
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Protein_Precipitation_Sample_Prep.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	see attached
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	see attached
MS:MS_RESULTS_FILE               	ST001754_AN002858_Results.txt	UNITS:Peak Height	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak Height
MS_METABOLITE_DATA_START
Samples	313074	325419	329649	353791	355594	349937	354675	346336	319373	327679	308098	333987	348332	242045	349833	344481	292894	243765	359130	355837	309999	301154	298006	277908	280189	328335	232368	295509	274821	360399
Factors	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fasted | Breed:Miniature Pinscher	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Bichon Frise	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fasted | Breed:Mix	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Silky Terrier	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fasted | Breed:Mix	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fasted | Breed:Rottweiler	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Maltese	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Mix (Jack Russell Terrier)	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fed | Breed:Cavalier King Charles Spaniel	Diabetic or Healthy:Diabetic | Sex:MI | Fasted or Fed:Fed | Breed:Labrador retriever	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fed | Breed:Miniature Australian Shepherd	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fed | Breed:Mix (Pug/beagle)	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fed | Breed:Rottweiler	Diabetic or Healthy:Diabetic | Sex:SF | Fasted or Fed:Fed | Breed:Miniature Schnauzer	Diabetic or Healthy:Diabetic | Sex:MN | Fasted or Fed:Fasted | Breed:Pomeranian	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Miniature Pinscher	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Bichon/Poodle	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Mix	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Silky Terrier	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Mix	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fasted | Breed:Rottweiler	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fasted | Breed:Maltese mix	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Mix (Jack Russell Terrier)	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fed | Breed:Cavalier King Charles Spaniel	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fed | Breed:Labrador retriever	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fed | Breed:Miniature Australian Shepherd	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fed | Breed:Mix (Beagle)	Diabetic or Healthy:Healthy | Sex:MN | Fasted or Fed:Fed | Breed:Rottweiler	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fed | Breed:Miniature Schnauzer	Diabetic or Healthy:Healthy | Sex:SF | Fasted or Fed:Fasted | Breed:Pomeranian
(S)-DIHYDROOROTATE_R1	91028	93073	39740	115592	107594	175303	65229	96937	110385	105173	78249	121114	78141	91360	58007	81362	67695	121883	55219	107795	90855	90957	82558	96495	119778	108699	133398	110318	72142	87266
(S)-DIHYDROOROTATE_R2	32750	23520	21085	31975	75917	135939	51523	35914	83288	259105	47089	62323	66679	85925	34846	61244	51598	32481	42413	69716	59299	50379	37754	66848	55032	76999	109853	68502	39630	58143
12(S)-HETE_R1	1447557	1080599	1523565	95670	87476	183880	643458	16288	1434630	932302	2425519	1050726	5848292	1725236	1390311	128198	549755	277367	2607922	966742	341355	335166	61255	1057357	376369	1313409	294928	225482	1466359	534569
12(S)-HETE_R2	135361	1080599	1523565	95670	87476	183880	643458	16288	120361	54939	139073	1050726	5848292	101996	1390311	128198	47297	277367	127220	82638	341355	335166	61255	1057357	376369	83355	52933	225482	108997	34586
12(S)-HHTrE	3018895	319669	1752187	3442	190074	326977	1304096	3153	3240183	1384593	3283189	1402851	3368192	2461323	2557478	526030	1046142	542207	3477906	1939588	563178	630954	388165	1524349	556861	2103590	1349535	417894	2619758	897092
2,3-dihydroxyisovalerate	1409833	1346025	2071602	455189	590234	387473	674423	1109092	998145	2738794	960712	1617800	976000	934297	1507702	687725	348592	1103684	766959	1379256	1205387	2646128	693524	449705	673901	1378451	1020804	1913213	1527065	882605
2',4'-DIHYDROXYACETOPHENONE	68012	64225	71039	93609	272632	61057	60718	62429	46962	49855	67771	53019	62736	72372	65243	58599	45422	55932	49949	51669	66194	65820	71848	48971	435660	62656	54797	62059	54788	60048
2,4-Dinitrophenol (herbicide)	77428	59600	65321	66650	62614	61855	71436	53624	99559	132844	97841	69241	163604	68625	68579	72481	112585	64631	64800	70498	85565	78461	79314	80631	110962	75709	72661	97468	64161	86880
20-HETE	42977	81116	68996	21133	23726	23822	27681	16163	70198	47515	49685	84503	33607	22244	56314	7932	39653	17509	62836	23615	19421	41564	28345	21475	22702	29625	59181	13286	82170	22372
2-AMINOETHYL DIHYDROGEN PHOSPHATE	395801	419055	634859	443075	365212	548234	461955	347033	381964	1336609	377540	367418	584543	377896	446293	526540	898453	567393	766030	640507	605547	724969	467429	536581	637126	574952	585699	736675	319579	555605
2-deoxy-D-galactose (fructose/glucose)_R1	451907	409676	141893	108258	74563	94123	94454	142856	232179	1052269	355252	179720	272315	449294	106070	215994	274837	374603	408058	154437	234079	365709	425478	287661	210795	435169	181988	388436	249404	469504
2-deoxy-D-galactose (fructose/glucose)_R2	58576	76219	148043	114952	74563	103205	94454	65712	233978	1079392	66907	184394	280485	62291	108827	205210	267687	360550	397096	384761	240291	365325	396168	283516	379346	284794	190977	389896	251769	470634
2-deoxy-D-galactose (fructose/glucose)_R3	459589	430543	149621	114952	61611	54374	94454	94119	59373	1079392	73501	184394	280485	470053	108827	155858	82520	98240	134397	162103	240291	140833	104722	211129	207585	454056	190977	96145	114376	193223
2-hydroxyglutarate	708582	1356189	1791694	1274178	1122076	989030	695998	541222	798167	1248570	2676351	877096	2963327	888175	1317472	554335	3858185	747408	905828	889209	1391961	1949456	907827	1087479	858416	815233	891606	1091317	806446	978174
2-Hydroxyhippuric acid	17180	18747	118467	5160	27207	11533	6273	8053	11169	171368	5561	4343	12322	13057	30157	10014	4323	15553	30152	72943	19788	4405	15639	26122	19846	25416	26489	12903	16446	9056
3-(2-HYDROXYPHENYL)PROPANOATE	2797231	16800000	5010504	2622442	2065774	341833	827045	3138355	1084990	47800000	2852513	1781285	1226159	1389316	6734273	3832937	1372386	2630866	2220796	6020848	2424099	1112186	3675979	1784097	4114862	13300000	8211179	2275460	4190100	799295
3-(4-HYDROXYPHENYL)LACTATE	629359	897331	82564	23825	206715	141349	109050	150115	354232	1282025	370737	268130	577598	279653	75865	1080390	317728	407861	127965	2897426	320757	229607	938987	552474	665987	1180134	951717	199616	222672	446193
3,4-Dihydroxybenzenesulfonic Acid	1366306	859972	1151227	261154	306411	450069	297452	169180	2742306	5366330	5107116	152924	1734096	315306	305675	2054812	4686004	6052329	129955	11400000	7053090	9210887	341693	12600000	1212825	5799989	6946772	6362206	4736724	554558
3,4-DIHYDROXY-L-PHENYLALANINE	27489	21292	54496	18677	27029	24349	20339	16199	47708	31245	21457	13318	28428	14933	12526	29316	22596	45748	12002	20132	31299	19631	48744	39463	33592	10383	40156	29196	60069	35240
3,4-DIHYDROXYPHENYLACETATE	44925	40713	225010	22703	31081	46674	32278	102920	108437	151984	41009	56798	97456	47532	45496	50332	40963	124797	54349	100868	67050	47293	155341	61965	85366	40381	93806	61967	89032	67936
3-HYDROXYKYNURENINE	22463	25624	35840	19507	17992	44857	12002	10543	32219	29708	13018	20250	162382	22831	12194	25908	24921	30258	18731	21193	54930	21975	29997	28013	23834	12698	25662	122558	20135	18355
3-HYDROXYPHENYLACETATE	253285	207982	456694	220485	117446	86124	172581	280262	193913	846143	245810	181785	184362	253551	195034	232219	169087	234712	284607	331809	320828	110455	187804	314908	294547	600667	256109	394338	146148	280955
3-Isopropylmalate_R1	22882	27842	30188	34238	43061	38060	30850	74677	45383	640146	331106	25190	36133	31229	26138	34580	25438	23977	15837	16057	286268	18871	71946	44828	38584	369983	33670	777772	36127	25328
3-Isopropylmalate_R2	18715	27842	29516	19854	43061	38060	30850	74677	45383	91523	50089	82440	36133	31229	22208	34580	25438	23977	12744	8060	91649	18871	71946	44828	31466	52461	25422	199036	36127	19476
3-METHYL-2-OXOVALERIC ACID	34600000	30500000	31400000	32700000	10600000	9508266	13700000	12000000	8485201	8309189	7582599	5479303	17400000	28400000	17900000	21800000	4396696	5866120	74800000	2135345	4478726	4439916	5070301	1865616	2300064	51000000	3246588	8944353	4951330	4625133
3-methyladipic acid	920997	1902724	3257627	961216	1001253	605916	538298	369929	717692	6632179	676645	627324	1169151	1196283	1957143	508055	395154	666552	779280	1052999	949601	654916	1027920	1177291	3080921	1646162	913187	1139814	564654	1075087
3-SULFINO-L-ALANINE	1600866	4971729	2794282	2348228	6750148	4594563	6517459	16000000	6382378	4631440	4061691	2975998	12300000	5535575	3952230	4655069	5049289	3127575	4262143	1596573	2927750	4509168	8575384	10300000	5091873	4251345	3735842	2919801	6955930	3690436
3-tert-Butyladipic acid	4643037	10500000	73500000	2601674	3228721	2238701	2495435	1755784	2420228	23100000	1859793	2420721	2266474	2710437	32100000	3212693	2201251	3629431	1155481	2319197	2601504	2676689	2391718	2134228	4845305	4018262	6187701	2611814	479769	2074498
3-UREIDOPROPIONATE_R1	1350135	3130766	2576958	1113467	1800310	1463604	2752466	1422150	1323674	4633610	885054	1570769	2334818	1368544	3157856	2333755	834744	833907	3587807	1287170	1560157	1755514	1454274	803410	1336444	1495216	1902254	2000417	1579825	1048227
3-UREIDOPROPIONATE_R2	1400115	190879	1026141	1145665	1808764	1496670	2792190	1429297	1337631	4708330	873674	1623742	2365286	1358232	224008	2319828	912970	841487	3769903	1365397	1596086	1780163	1530696	1310682	1340460	1509239	1953067	1992724	1826372	1057670
4-ACETAMIDOBUTANOATE_R1	163393	129406	339735	97199	91070	154981	123373	85110	198974	529167	253920	219284	188342	110750	216028	151944	165574	221932	161683	407232	251749	232751	130023	249119	212042	285701	231780	359136	115579	241591
4-ACETAMIDOBUTANOATE_R2	124107	81706	213033	62545	66256	98672	94898	56489	130950	168662	110738	126400	110424	75639	136031	62924	117605	148532	124571	209191	170586	128707	84073	159036	128096	115361	160975	249398	76573	146474
4-COUMARATE	20406	46637	10893	14244	243142	29582	38547	117520	75613	64318	12899	16922	36705	60312	333487	13251	454268	516095	1284835	1035157	50490	112906	403915	45666	76347	247238	52474	85176	161191	196557
4-GUANIDINOBUTANOATE	176996	174635	134466	191745	574171	793400	279481	135240	579150	887988	292575	859319	766195	265424	248042	191271	596215	173430	691382	181332	514981	416836	96318	241474	429012	242387	454673	499996	293163	156500
4-Hydroxybenzenesulfonic Acid	57200000	68400000	50100000	8424606	52800000	15900000	6293754	6845920	7791489	4255611	23300000	4971315	10500000	4977313	29500000	88200000	9998115	72300000	12800000	97900000	14000000	6381431	11300000	82200000	36700000	51900000	27300000	27500000	42100000	33000000
4-oxoproline	29800000	31000000	43200000	30400000	36100000	39100000	33300000	33200000	46400000	47800000	51900000	37500000	41400000	37700000	55000000	36200000	40900000	56200000	32900000	38300000	48000000	41800000	39600000	41400000	48300000	46300000	40200000	61600000	46300000	46500000
5-AMINOLEVULINIC ACID_R1	136573	512272	987628	199344	175537	229179	231161	395570	642847	338086	376927	206696	407928	215229	382871	247938	232305	314166	144824	177794	331461	170944	615193	322172	308865	286681	494412	206667	177730	210872
5-AMINOLEVULINIC ACID_R2	285578	275424	80787	181778	175537	238584	278985	407844	657534	608252	482540	219338	407928	199255	173931	259357	245679	358474	144824	496590	418361	226229	619173	715041	592278	476126	539402	373862	272278	433265
5-HYDROXYMETHYLURACIL	40278	42235	43616	43372	45512	32173	47115	55029	52666	214279	40599	42163	52607	38678	32559	30997	28788	44540	48413	132974	66995	39169	80843	74993	43569	68361	50578	48135	47965	38534
6-Hydroxycaproic acid_R1	7458096	13000000	30000000	22700000	8982257	6991686	6985256	9650934	9104712	5764276	16400000	5107383	19600000	15900000	37600000	10700000	12700000	10000000	20200000	8468258	7601462	6110011	11800000	7311466	8445150	10100000	9241572	10400000	23400000	14800000
6-Hydroxycaproic acid_R2	2224239	2413116	8856056	5781154	1233507	783994	618199	628632	1836635	1393929	3263513	1141930	5212148	3933356	4250693	814904	956117	869281	4382000	1326533	738252	1317733	709167	657891	1140448	3364964	860612	1017593	2229608	2033394
ADENINE	323089	331881	257488	253034	336042	289814	274698	326265	232866	241198	295595	383858	288900	371184	429888	313178	248456	258122	267537	227867	336688	269457	330630	248326	228503	250006	283595	260535	289020	296002
ADENOSINE	17004	0	17315	2600	850162	206190	93777	218360	161917	66026	34905	298690	306413	9294	77228	131251	72176	217228	144139	42859	490378	220651	507909	72934	128679	96678	494394	150771	221221	431960
ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE	43305	26845	13568	8281	76574	85484	35090	71495	11440	31850	22775	55562	9193	20551	50097	42900	34924	77655	20390	34675	118891	70819	108215	22054	43818	3424	61703	21941	40040	112736
ADENOSINE 5'-MONOPHOSPHATE	15824	6303	20036	5377	194358	5313	4946	6132	6096254	342489	22173	4893	8339784	15423	0	178433	292473	6184443	5944581	4176448	508471	2043892	1953387	5564531	2650045	3459071	2223692	3511314	856509	355505
ALDOPENTOSE	11000000	8287702	4862851	6398809	4011572	7528735	5633835	5612769	8004842	31000000	8022520	4779161	10700000	7114290	5863740	6017065	3532318	3877560	3810381	12100000	43000000	5466232	4057948	7256557	6670314	8957017	6849854	10600000	5758932	10100000
a-LINOLENIC ACID	94328	349150	35665	79120	69274	47772	56033	86045	190967	327467	230928	348934	443116	58710	61398	21379	56845	184971	400549	20171	395149	100521	149440	49716	16007	73475	31966	194731	76390	93538
ALLANTOIN	43900000	45300000	54700000	49700000	42300000	60300000	54000000	37200000	43200000	146000000	43100000	42800000	61000000	41800000	37300000	60300000	107000000	66300000	82000000	70900000	74200000	86500000	47800000	63800000	72700000	66700000	68100000	80400000	37000000	62600000
ALPHA-HYDROXYISOBUTYRIC ACID	124000000	296000000	743000000	266000000	178000000	89800000	139000000	98400000	110000000	103000000	72100000	70000000	19000000	156000000	350000000	84300000	83500000	59800000	170000000	21100000	44600000	53900000	41900000	25700000	32500000	91900000	53900000	81200000	50000000	40200000
ALPHA-KETOGLUTARIC ACID	1099558	649105	548302	678852	172695	437973	295351	178789	337197	314759	211075	1280219	803717	628672	879064	308841	161787	156816	1175484	251997	219051	200163	225827	113088	265052	690659	134962	295153	253008	229787
ALPHA-KETOGLUTARIC ACID+2H	977016	910562	1501775	703469	459769	461965	347965	559447	518425	975385	374994	553851	963435	675593	875328	510007	354292	386246	920860	469626	459459	398823	386619	296845	443549	679655	429160	541121	319227	441384
Arachidonic Acid (20:4)	5447481	3022255	2376306	4626204	2115860	2440576	3914478	1282290	4540847	3990702	6611030	7311717	6452889	3521689	2840387	921549	1459742	1585549	5631552	2199013	2312170	1433635	2415947	1652617	1281574	2710911	2122408	1542336	3263964	2104283
ASCORBIC ACID_R1	1214268	186033	1395482	1522999	179531	171593	862924	220078	158228	171933	203848	297800	181694	197317	1578269	78754	159315	218654	172157	183287	229781	190159	214763	125436	69344	131171	214887	300343	502447	212473
ASCORBIC ACID_R2	225935	193077	407022	165466	196751	195542	71238	235514	172617	219462	219602	298074	229970	203755	303488	58964	167528	225705	184286	50894	247379	84287	212661	57631	83777	102000	59799	312570	149248	54317
ASCORBIC ACID-2H_R1	5885654	3036569	12500000	1961683	4093234	2670748	325205	3947885	2573119	2772999	3907013	5654293	3129525	2288472	8782304	1618964	3211114	4305400	3419207	2792532	5046612	4351690	5107095	474678	890465	1418819	3445743	7566462	1531980	4779202
ASCORBIC ACID-2H_R2	6049072	3088761	12800000	1971500	4155580	2783048	59662	4016328	159719	635374	336999	5814568	219605	2419052	9064082	1626533	3309093	4301982	3469388	194854	5289280	4474470	5125756	476743	113390	312109	3489728	7481966	1520329	4930370
ASPARAGINE	1249158	1565487	1431344	930182	1355881	881416	919806	780390	2151618	1067539	1745246	1045953	1424954	1041511	597257	1217923	1031763	1602093	1038946	1660041	1347266	895089	1931527	2098583	2999376	1199467	2166824	1066652	2081058	1264520
ASPARTATE	3216686	2612676	3635850	2253556	2209285	1952143	2365044	2944762	2542755	7115889	2620279	1636486	2345763	2447532	3523647	3099454	3235976	2984901	3987205	4086166	4286403	3186303	2811468	3539096	2726776	3270298	3137047	3017178	2892317	4092549
Billirubin	0	2738	5143	3265	0	8363	4216	0	2605	8075	4970	2378	10402	5780	3838	0	7439	8427	8571	3730	9333	2932	12683	0	0	1911	9178	9823	13750	2784
BOC-L-Tyrosine_R1	103000000	118000000	124000000	101000000	107000000	108000000	109000000	107000000	118000000	120000000	93400000	107000000	107000000	96800000	122000000	108000000	119000000	115000000	115000000	118000000	115000000	122000000	122000000	115000000	113000000	99000000	110000000	113000000	114000000	110000000
BOC-L-Tyrosine_R2	67100000	78200000	81400000	67200000	71400000	71500000	71500000	70000000	76900000	78400000	61800000	69200000	71800000	64000000	80000000	69700000	80200000	75200000	75000000	78100000	74900000	81300000	79600000	75300000	73400000	65800000	74100000	74600000	75600000	71400000
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	281992	255568	251818	189940	79569	91745	153826	64324	74809	394016	190315	90432	202280	220598	224911	61925	27990	49138	74193	52874	98772	80184	141569	67750	1067916	199984	98503	200590	80464	47571
C6H12O6-HEXOSE/KETOSE/INOSITOL	76100000	85100000	89200000	72500000	50100000	66000000	73400000	55800000	61000000	63900000	67200000	58900000	80800000	74100000	86000000	52900000	51300000	43800000	52800000	46300000	47900000	47800000	49600000	45600000	40200000	53900000	45700000	48300000	46000000	53300000
CARNOSINE	9334721	3591597	11400000	7907032	10700000	10400000	10400000	1839463	9260649	29700000	12300000	12600000	22100000	11800000	8805605	17200000	14800000	22400000	12400000	15100000	15200000	16800000	13800000	12400000	14800000	17700000	15400000	17000000	6899050	14400000
Chenodeoxycholic Acid (CDCA)_R1	24902	36094	17021	3211	2923	19707	0	3832	0	0	29502	0	22443	0	27176	4069	0	21386	10073	12419	4084	9477	12703	10014	0	12009	10898	10005	852220	0
Chenodeoxycholic Acid (CDCA)_R2	8927	16454	9015	18158	0	8132	2395	2567	0	3018	10925	0	11160	0	15433	2757	0	11447	3756	4327	2289	3018	4189	7493	1968	4013	3358	2351	142863	0
CHOLATE	0	17404	28128	841933	5215	39555	17722	144434	292731	7426	0	0	3272	14696	18776	4965	285360	12061	15214	0	0	11141	22777	5824	15044	0	4746	0	57580	5199
Cholic Acid_R1	41060	96079	177651	315866	0	47068	99513	39881	45760	47595	4500	60017	39744	52460	46764	3104	29705	297463	71054	50896	6518	9176	14343	5740	20456	0	11864	13618	483748	7150
Cholic Acid_R2	26813	63324	133487	253189	0	36045	77591	30798	39690	36260	4875	45368	32732	33978	36336	4581	22838	200802	49052	42179	3446	6874	6446	4398	14372	0	5250	6362	360490	4010
CITRAMALATE	715534	968182	8884096	837747	563537	305077	436004	250185	332778	1127020	456590	328098	707535	516465	2176196	453677	352859	234407	384667	233222	221563	350644	279575	298259	401623	448011	247076	430312	247175	424691
CITRATE	21700000	18600000	7173157	17700000	13600000	14600000	29400000	8348970	11900000	53600000	13000000	10600000	32900000	18200000	28000000	26700000	50000000	18400000	49800000	14800000	12800000	43300000	13300000	14400000	13200000	45200000	14100000	25800000	10400000	29300000
CITRULLINE	43900000	67800000	25800000	43500000	25200000	42300000	32400000	30000000	60700000	57900000	83800000	38900000	54600000	51000000	21200000	74000000	34500000	63200000	57100000	54300000	54100000	46500000	47400000	37600000	43800000	74200000	65700000	55400000	32800000	32800000
CREATINE	7030180	20400000	29400000	17500000	32100000	6318624	5775779	21900000	8588994	6432214	5557288	6685318	13300000	19100000	17400000	5252100	6278889	3431532	32200000	4285025	3508665	3482666	1889072	6441714	2565086	10400000	5684867	2844200	2004980	1198817
Creatine-D3	1165918	948988	951678	1054981	777417	1075248	1075075	850142	1052863	981350	1074276	1141334	800791	796824	1012743	1153151	1226364	1153237	742209	1220909	1160419	1212130	1210079	1274383	1028972	927888	1097380	1122185	1295505	1260376
CREATININE	406801	513248	820390	501292	526884	535297	380924	410207	550135	1212365	487303	425704	1005878	596975	505793	490315	672329	856115	675344	693850	1056988	654431	672877	713851	782604	671617	735951	909915	476190	612254
CYTIDINE	1629011	1541153	827894	1439375	1051634	941774	1615443	837382	788312	1020326	1863952	701732	1694971	1454085	1476366	2432639	1332882	1137376	2452380	613878	824310	996353	1833942	1071168	619043	1898651	708305	933263	1651088	802252
DEOXYCYTIDINE	241041	390757	444074	235210	198250	515710	324257	313753	364294	304836	242952	142042	192998	281762	534966	368663	433331	719930	317821	457154	282500	492295	289893	421518	570528	328422	445442	316971	1344333	571569
DEOXYURIDINE	30727	83800	42077	53784	32532	49374	58075	28951	35187	66266	22038	80906	33537	65549	48450	40590	27010	36607	53400	22237	52092	48938	43134	26613	53865	48187	38330	30575	159583	48353
D-GLUCOSAMINE 6-PHOSPHATE	0	77783	7949	3429	76213	81186	0	90467	35521	12447	8677	183701	36961	8211	5464	65212	68944	105501	83021	74369	61794	47945	242534	62731	71154	0	0	82193	143371	242194
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	2682410	3927192	11900000	3129669	1882252	2305050	2488918	1497677	2358049	6985903	3151588	1736382	5146833	2934403	4304044	2425497	953039	1725125	4489271	2177578	2319646	2261343	1191580	1692373	2067027	4645315	1989475	3108977	1011570	1528979
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose	6221594	4768172	4674469	4126833	908056	1261802	2284104	784060	1133288	3259835	2231159	1574081	3337078	3419744	5275729	772947	389467	379671	556926	582181	507469	417659	444196	362356	3055282	585911	344839	550562	382001	661622
DL-5-HYDROXYLYSINE	0	4871	7976	12183	0	5835	38326	6651	35960	34377	32602	5571	84144	19566	48863	5900	0	0	0	7169	9658	0	0	20381	20410	38574	47708	37220	9582	0
Docosahexaenoic Acid (22:6)	1040489	1190744	41683	302459	524475	202375	301518	901089	957824	3030197	958416	3981795	2818125	1669349	180268	167743	106299	734962	436568	428745	3346197	351290	305255	521956	922611	505138	1216925	1262444	1928418	102274
D-SACCHARIC ACID	451154	140129	467013	115663	200794	138701	175574	196225	142276	1291696	322241	154783	859570	138399	450961	259098	97327	195199	242731	202722	191718	122014	153121	230029	216974	153361	204634	229352	118608	242023
Eicosapentaenoic Acid	233235	313958	20902	85587	190446	42900	56823	212567	260654	844644	360917	903515	600095	723755	41137	48443	36954	239412	157142	118587	1309418	88383	108960	183361	416528	109278	537228	486544	645997	55347
ERYTHRITOL	42689	6610	6062	7799	39790	13409	8559	51634	34519	130001	13403	36360	8467	35272	5667	104228	74011	44677	95983	47342	72650	52391	48268	70451	60658	86242	63277	217011	35357	64476
ETHYLMALONIC ACID	590164	1213430	1644722	893021	492838	535200	624587	387464	305656	1453419	390418	421126	1545683	756134	1229411	510650	322614	452319	1044571	982276	458059	556157	264465	350501	352083	1036628	588855	567708	329590	317018
FERULATE	110589	170272	222820	14778	15931	21027	64015	28365	43331	143051	21399	26291	46424	43747	202275	16386	15896	22644	18319	60864	53691	21144	16305	54335	150549	38253	77480	44969	46885	51229
Ferulic acid sulfate	1484865	203625	0	33931	87934	334389	3067136	128788	1762535	1868112	416949	1027537	1860486	1922614	56567	186374	470445	536161	171273	2739542	723738	388798	415437	2384969	6480623	1070621	3408841	1308626	1946747	2173330
Fumaric Acid	793223	1066186	486052	644488	450638	423367	434186	375179	533922	781144	722070	708945	1041886	689060	1307916	624231	995415	727415	865205	664441	540138	1436876	702220	743861	498036	658461	647700	629666	663260	726060
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	8665643	11900000	48700000	6501588	7217044	10000000	8708388	4340789	8656930	16700000	6099637	4903813	15000000	8839260	26100000	4750426	3788281	6400972	4669434	7072074	7091974	6176848	4240993	7035535	6589590	6376695	6313797	8882657	3361922	4204236
GLUCOSE/FRUCTOSE_R1	1280000000	1500000000	1430000000	1310000000	779000000	1060000000	1240000000	767000000	950000000	1200000000	1190000000	1050000000	1580000000	1350000000	1530000000	752000000	622000000	650000000	718000000	709000000	621000000	659000000	674000000	593000000	619000000	744000000	618000000	651000000	605000000	743000000
GLUCOSE/FRUCTOSE_R2	414000000	485000000	461000000	426000000	252000000	345000000	401000000	248000000	308000000	394000000	386000000	338000000	513000000	439000000	493000000	244000000	204000000	213000000	235000000	232000000	202000000	214000000	218000000	194000000	203000000	240000000	200000000	214000000	197000000	242000000
GLUTARATE	1118907	1150743	948526	554932	433786	520281	474838	368483	559514	907746	709575	436722	1077626	808072	454697	862006	713023	894847	529685	2132890	774830	1292050	1096001	1243088	857642	1332056	999053	684112	813133	415744
GLYCERIC ACID	11300000	7403149	25400000	12200000	2926460	2635507	4969786	3359703	3344821	3325963	6882175	4001501	4690155	10900000	16000000	4776098	2369095	2908446	2450020	2411252	2667311	2195390	1687538	2742617	3117282	5106797	3148158	3314296	5309340	2858762
GLYCOLATE	643815	814700	789025	771275	633159	739557	697295	583978	899140	757048	730828	705167	1524696	869120	828757	917266	712844	896450	835767	1036585	784575	742540	742032	923838	1178151	941343	833347	857034	1527602	768793
GUANIDINOACETATE	201123	134967	10983	193762	183453	264130	159952	201119	213398	18016	485034	145111	249284	212949	45488	214308	352912	337071	153175	295580	373451	195337	143984	364366	364053	315383	408351	284786	497235	164977
GUANINE	822851	407052	211203	1374632	377523	188759	899110	292170	301740	123817	316805	189246	1510733	389508	171983	566664	161303	352990	807729	154225	268958	149489	342304	169334	342934	984801	235896	258896	319442	332872
GUANOSINE 5'-MONOPHOSPHATE	20988	22659	0	31433	35463	13312	19029	12283	163169	30299	21108	24786	463276	20639	0	20376	19122	150055	105821	95534	25013	64168	46663	133656	77177	163035	61899	115539	22469	45967
HEXANESULFONIC ACID-Sulfate	97966	178678	247368	196597	206313	164514	181205	21722	222465	127957	128759	241605	161005	294622	51092	928288	121339	549383	404443	2134094	389435	863829	203264	938079	657024	1319762	1187861	343903	361183	235211
HOMOCYSTEINE	554592	408324	393990	291113	213531	213695	149301	199845	119769	183662	238021	1083032	311451	531046	383037	326204	111355	153230	535450	160211	161073	137098	121242	77987	89084	586232	143325	275463	93505	266764
HYPOXANTHINE	29300000	29500000	28600000	29000000	11800000	3869363	17900000	5226120	14400000	11600000	18000000	13700000	23400000	28500000	50100000	24500000	9869937	11300000	35000000	10800000	10700000	13200000	6801463	13500000	8550645	23300000	11900000	15700000	14800000	9472261
INDOLE-3-ACETATE	7949184	28728	1150937	0	14000000	860340	3422	6233593	18600000	2886586	5315717	3567	2503188	13205	2064039	13000000	37600000	3976533	1977512	2347551	2311619	5215191	12100000	422882	195191	4611388	3439794	8799480	149551	38267
INDOXYL SULFATE_R1	112579	1282221	633804	2406250	374114	244779	468656	52123	350068	651772	209307	220618	477475	1282239	441580	583443	202443	1287722	1945026	8147797	3277776	1960115	569906	3627496	516540	1860417	6752224	2309552	1502872	826468
INDOXYL SULFATE_R2	112579	1291886	633804	2472273	25900000	244779	468656	52123	28700000	651772	114074	227005	477475	32100000	439489	583443	202443	1287722	1945026	242000000	3226078	90400000	569906	111000000	516540	131000000	7232254	2242982	1502872	826468
INOSINE	71600000	84500000	79100000	77000000	59300000	33900000	71300000	41800000	44300000	48200000	63800000	60500000	94200000	102000000	93500000	65300000	36200000	34700000	80200000	32000000	43600000	44200000	36800000	32700000	30100000	80300000	42800000	65600000	59500000	38000000
L-2-PHOSPHOGLYCERIC ACID	1331109	823023	160630	333168	63837	62184	54451	87403	111579	147229	124338	100123	163497	333231	177848	316988	51014	125499	459532	169512	128915	79929	65855	70559	118625	232212	84323	124818	138786	135681
LACTATE	588000000	417000000	328000000	342000000	342000000	403000000	397000000	389000000	365000000	344000000	503000000	434000000	357000000	483000000	504000000	543000000	469000000	428000000	671000000	398000000	356000000	368000000	366000000	368000000	327000000	478000000	322000000	457000000	420000000	412000000
LACTATE-dimer	15400000	14200000	12700000	13200000	13900000	13300000	13100000	14000000	13200000	12300000	14500000	13200000	11900000	13800000	13900000	14100000	14700000	14300000	14300000	14300000	13900000	13500000	13900000	14200000	12800000	13100000	12300000	13700000	14600000	14100000
L-ANSERINE	2658251	2654101	9052220	3414902	2144831	1921778	2702301	1981167	2004055	7074534	2785447	2587809	5049637	3308554	8433732	4751377	4405389	4198028	3790622	3219216	5486857	4966198	4034889	2506319	2721860	3955567	3530548	4247379	2885463	3793257
L-ARGININE	1564556	2114913	2058390	1683288	1849579	1769283	1498305	1630694	2286970	2868263	2562787	1721070	2883536	2020873	1001327	1790262	2316749	2144334	1446226	2662700	2264532	1627471	2331209	2358931	1870018	2114307	3401714	2317842	2226296	1625951
L-CYSTATHIONINE	0	8175	17027	8237	12002	23875	8002	23312	25494	74613	44385	0	39425	16522	8886	7231	21178	16661	0	16778	13632	18789	8206	37887	28945	26177	30760	55411	13999	22187
L-CYSTEIC ACID	92142	177748	152371	175564	273699	108200	179006	466563	142077	351237	175781	341725	323804	159477	337044	215201	296727	336507	94282	331734	42463	292022	243384	298789	383349	92198	81267	249145	240867	271964
L-CYSTEINE	74381	52505	87237	45342	14276	84025	19284	24898	31468	57479	40774	44939	47049	78625	34682	63729	24626	69333	105180	74654	42009	32534	43316	37712	40239	183501	38546	48332	27975	26651
L-Cysteine-S-Sulfate	5589435	6491295	1095138	7947837	3625236	2920378	6861653	4067488	3643090	9610372	4588519	7380082	7263443	19600000	3476970	5190929	2215681	2607993	5202835	3150159	2756519	3057286	12000000	3272176	2509885	4266604	10200000	1946980	4518510	2415798
LEUCINE	3174045	5894157	3599161	3637357	2828558	2076846	1930018	1792163	3567785	2234236	2463569	2841021	3941206	3819653	1692450	2640139	1061334	1705923	1592125	1191271	1353831	977617	3227900	2701944	3638600	2481499	3736117	1540376	1955643	1689062
L-GLUTAMIC ACID	24400000	30200000	20000000	22600000	9671541	11000000	17600000	8966040	25200000	29700000	16800000	24600000	50100000	58500000	25200000	20100000	10100000	9536363	21700000	14700000	9082963	9798882	5571040	13300000	14000000	16900000	22100000	9457684	15400000	7152307
L-GLUTAMINE	19300000	23700000	20000000	29500000	42800000	38200000	28800000	34200000	46000000	29500000	45100000	32800000	28100000	24700000	17300000	43400000	52400000	63800000	36400000	51600000	51000000	48100000	60600000	55600000	64800000	32300000	65300000	47800000	89700000	46000000
L-HISTIDINE	12900000	12200000	14000000	9498354	13000000	8063190	9761634	11000000	16300000	9170568	13800000	11600000	11700000	11300000	6993368	13100000	15100000	17100000	9539307	16200000	14800000	14000000	21200000	17700000	24300000	11600000	19200000	13700000	19200000	11200000
Linoleic Acid (18:2)	2502344	2932789	1671022	1288665	1459305	1667375	1459379	542193	1492045	3254224	1486848	4558533	3511125	884124	1981612	419047	1026757	1036869	3346480	366499	1627366	1445575	1410312	639267	266432	689106	459109	853922	1195757	882672
L-ISOLEUCINE	1806165	3764521	4006632	1826624	1633960	1200681	1120960	976303	2120697	1701050	1616113	1756028	2612640	2360787	894728	1659550	733128	1164602	1184517	601595	974455	643038	1929356	1185011	1379505	1467003	1673346	1182575	876155	746355
LL-2,6-DIAMINOHEPTANEDIOATE	483902	437229	812436	359935	505262	501079	546646	394326	383898	786747	462193	2392435	624635	455770	728058	333464	775823	699683	670256	673997	3683473	675334	410530	807886	498291	734229	618885	3306420	544017	610490
L-Leucine-13C6	85373	69688	68704	86402	93513	93697	76119	88863	90778	80785	98812	88267	84052	94291	73722	96003	106571	91170	78214	99827	91329	94421	94329	109542	93426	97454	99969	92698	94600	95962
L-METHIONINE	17500000	9011967	4941128	5003278	4635276	4293949	4371862	6653165	6807812	2885990	7347486	3117522	10200000	8487992	3877334	12600000	3499542	8137908	18400000	3449325	6095776	3384093	8052032	3777800	7174587	21700000	5254100	5836317	7179175	7212743
L-Phenylalanine-13C6	1225031	1028985	988071	1197556	1215333	1269957	1182726	1261071	1227050	1252286	1138205	1189561	1154444	1140287	1232051	1229339	1192334	1216209	1170110	1298438	1184400	1220276	1266339	1337911	1236213	1119808	1311579	1210203	1087773	1260986
L-SERINE	1128114	1160332	1479686	977691	38002	1107349	886120	127874	1987771	1459545	1767542	1690556	1145596	871580	527835	957643	1378886	1994061	775917	2917320	1908501	1659315	2046692	2162281	3267062	1356929	2162427	1809404	1817789	1998938
L-Tryptophan-13C11	198428	315345	70089	87576	89509	144920	394686	197665	148098	1416860	106329	360083	43187	179927	48727	184250	79399	247214	147206	279013	84590	61147	140733	148833	54853	301892	95164	87076	110136	119987
L-TYROSINE	13700000	16500000	11900000	9192577	12100000	11300000	9300748	12300000	16700000	17900000	14000000	14200000	17700000	12900000	5367720	16400000	8997134	21600000	14000000	13700000	15800000	9833359	16800000	13400000	16800000	20100000	18500000	11600000	31200000	19600000
L-Tyrosine-13C6	1273765	1243485	1125254	1287294	1334718	1303875	1298546	1325482	1356016	1269546	1215269	1217910	1335040	1307544	1278402	1193898	1304013	1319169	1320179	1377629	1323547	1360502	1310422	1330962	1289794	1156385	1318582	1290848	1435302	1328617
L-VALINE	3183102	7885820	4428244	4953189	2937028	2563521	3050312	2470267	3300865	3020007	2827552	3467509	4857491	4395641	2156604	2890026	1250237	1925604	2015788	1104993	1540785	1092124	2434237	1854360	2019854	2897361	2931528	1924016	1259734	1183036
LysoPE (16:0)_R1	1098478	437865	161022	1031198	224404	856102	1008174	872505	1182124	980371	1685457	2180455	2027067	1201351	245036	267838	486581	544494	1660168	1955477	1136743	297724	815451	394292	776818	539100	1093416	679031	786536	678319
LysoPE (16:0)_R2	118483	49212	157732	104484	34765	103237	133126	115963	144568	123607	218346	245929	239775	142728	244976	31822	59677	75620	228516	260167	145963	40648	116221	57336	101701	79055	156184	88787	115462	97920
LysoPE (18:0)_R1	1887574	929179	589204	1686388	420985	1735239	2148679	1227229	1598101	1484948	3535809	2625382	2938782	1964872	554689	509692	724007	698451	2553963	1889757	1334601	443721	1142862	544056	873303	881793	1383234	903325	912676	1128070
LysoPE (18:0)_R2	178784	78005	47387	151447	41258	164077	229492	131393	169759	160871	3631585	2627186	2994008	201381	59204	42447	65620	72468	269365	208154	135302	40566	124349	53915	93127	91561	150546	94638	103905	125478
LysoPE (18:1)	132655	47596	63110	159690	41444	588614	165252	40753	631600	165665	5000520	168831	158209	104464	46816	34268	83207	52696	166115	199194	154090	35725	110755	76976	85151	70220	73184	148008	174187	105862
LysoPE (20:4)	1213519	532749	604767	2477504	378109	947426	1871902	513696	1019696	1623589	3901949	2269279	1906694	1386584	519433	419864	717297	570294	1994552	1032254	632196	380800	824733	504190	520176	1124089	591472	746702	1255543	855206
LysoPE (22:6)	743034	148830	17462	185740	84662	94007	127349	340734	388731	549431	726640	1373978	754041	792508	41236	82136	52355	276939	237044	155197	952899	93642	157770	135110	327961	231414	302468	540626	629832	64260
MALATE	12900000	39500000	9598601	14100000	7015067	6717243	7200993	4055757	10300000	15600000	9633983	12300000	43400000	16500000	17400000	10400000	9328410	8125380	10100000	7394869	5100354	15600000	9590936	11500000	7322739	12000000	10300000	6725191	6067493	6453365
MALONATE	271317	1308578	5403192	355140	1235456	231945	1270897	937507	189848	639808	205544	235288	709953	341638	4048263	232173	169218	194364	1684845	178623	734631	222540	206228	307682	421074	323896	219463	221013	1458557	785900
Mannitol	97186	125362	127298	137955	128173	108426	131052	172516	136310	149905	843865	114428	163027	1282170	194851	184408	123871	189934	178220	199073	460879	164187	143910	103144	119611	825017	165835	887446	241778	120970
METHYL BETA-D-GALACTOSIDE	79257	307048	49897	132376	115253	121892	154195	774749	435643	152366	242284	263638	190783	237807	98298	201540	77759	166728	113255	33226	192415	86422	946903	141748	126772	119018	259588	102644	108904	152932
MEVALOLACTONE	240435	707230	2455136	259103	171586	99088	313569	243350	232181	600074	174136	320013	1443087	114798	493743	296308	130824	189702	174062	138123	215884	164067	88143	150535	179244	397310	128258	447271	124641	99313
Mono-(2-Ethylhexyl) Phthalate Dimer	20200000	5293879	4266106	15100000	5257443	18200000	15900000	11400000	14600000	15900000	27500000	27000000	23900000	20700000	4558088	4555391	5425832	8125300	20300000	19300000	16100000	3923948	12300000	6308044	8647504	9990823	11500000	9064492	10700000	12700000
N6-(DELTA2-ISOPENTENYL)-ADENINE	32997	60232	58221	66103	123491	70031	49999	57461	375909	46696	96872	40384	142767	56875	40404	117723	67971	112009	37883	36296	57535	30657	141635	168821	114381	99403	196960	61103	117136	36279
N-Acetylaspartylglutamic acid	4543	6885	8253	3312	6427	0	3775	3324	3287	4090	0	2231	3530	11592	5597	4065	0	0	5488	2764	0	2583	2420	8910	2409	0	3057	2927	3384	0
N-ACETYL-DL-GLUTAMIC ACID	757702	1058563	3122763	620436	411306	296244	1090063	251381	455810	2120242	563973	554108	2012549	1228007	628963	374809	335668	360760	322552	473643	287119	386114	299916	510893	517949	831267	528454	665990	361912	347773
N-ACETYL-DL-SERINE	5720130	9314439	12700000	7299531	4307203	4783501	6220003	3032625	5059827	12300000	4235567	4087003	15000000	6901792	5116840	5355103	2060780	5503244	3747919	2732179	3393843	4053443	2914161	5045960	5502221	7196374	5830078	5805317	2326395	3215842
N-ACETYL-D-MANNOSAMINE	1217288	1183062	1989058	1599564	683099	1027762	1063244	772497	624566	1531780	611167	676336	770214	1303960	1976380	935192	673159	709550	1103021	602346	703128	629394	395927	634554	651686	674564	503312	1349429	503969	559770
N-ACETYLGLYCINE	1563924	4768975	4571714	1530354	1672148	1579184	1625415	1470418	1738203	4504392	1880318	1389948	2475277	1593663	3949332	1730594	1771566	1749430	1868029	1589432	1834094	1798189	1421946	2172529	2356016	2846271	2122635	2345447	1637897	2012011
N-ACETYL-HEXOSAMINE	75576	1042108	80656	128415	98944	177755	106278	254966	70684	411969	87004	74364	126809	109725	140302	56343	30408	48773	152710	110748	74826	148934	38282	63463	47328	140417	118684	91199	40290	61643
N-ACETYL-L-ALANINE	5311107	4737578	6218058	4342922	3480920	4283159	5046591	3227929	4087935	8044743	4004876	3460918	6055792	4584801	5249160	4409037	4123385	4058438	4847687	3566788	3409635	4785510	3096940	3890970	3627183	4739190	3689233	5040306	2737424	4494317
N-ACETYL-L-ASPARTIC ACID_R1	635362	880514	628062	794914	735524	580488	732526	541657	1032358	979350	693090	690560	1158613	902365	583695	822998	1329564	999556	853861	1234792	780518	1681550	1020222	1769109	1838779	951765	1204225	714048	981218	1306104
N-ACETYL-L-ASPARTIC ACID_R2	643590	897459	32424	809298	751429	602094	754766	68564	67573	92702	688016	45795	68739	55084	609677	836265	1343776	998214	874769	1227018	806552	1732192	1018849	1836896	1883459	52306	1204614	741925	53505	1346086
N-ACETYL-L-LEUCINE	115525	312456	444628	141921	490819	265540	320482	261321	499630	225514	307922	138105	284784	164404	90665	492021	196371	213817	266281	83816	477199	126013	325275	351918	554224	225517	354264	178927	586791	159054
N-ACETYLNEURAMINATE	5745484	1380242	5867732	2887263	637671	859990	1272009	627776	1483876	2730774	1680478	527307	13600000	3267727	2793501	1363175	612019	589487	2286373	1406664	626101	674462	604225	1346130	731777	2779667	503198	1730201	513372	640966
NALPHA-ACETYL-L-LYSINE	704443	426443	1310569	456752	529186	243727	875121	639168	401099	528637	268515	358705	556588	567895	203141	359026	135933	245661	492204	93138	352086	190804	118839	177007	160871	1006545	222123	459993	101606	76580
N-AMIDINO-L-ASPARTATE	51498	96089	43064	28377	58999	78643	61722	293717	73177	661779	181500	73557	155620	80571	25212	53384	54154	39390	28717	127158	53275	58660	257119	113864	60416	30229	85531	39614	90718	141866
N-BOC-L-Aspartic Acid_R1	35700000	37000000	39000000	35500000	36800000	35700000	35000000	33700000	36300000	37700000	34900000	35300000	40800000	36000000	36100000	36100000	36300000	34000000	35400000	36000000	35300000	37200000	36700000	37700000	35600000	34000000	36800000	34400000	36100000	34900000
N-BOC-L-Aspartic Acid_R2	6066492	6347319	6681516	5993464	6210528	6084291	5983492	5948547	6150253	6487398	5872333	5950067	6699513	6123732	6191543	6064853	6288648	5748118	6029927	6329646	5921009	6175089	6233987	6424409	5997251	5969697	6259382	5712455	6033555	6104219
N-BOC-L-tert-Leucine_R1	71000000	75400000	76400000	73200000	73900000	74600000	73000000	72100000	74600000	74700000	68100000	73000000	73200000	71000000	75000000	72000000	74200000	72000000	75300000	77800000	73700000	78200000	78300000	78300000	72300000	71300000	75000000	73300000	79100000	77100000
N-BOC-L-tert-Leucine_R2	34200000	36800000	36300000	35400000	35600000	36100000	35000000	34700000	36400000	35700000	32800000	34100000	36400000	34400000	35500000	34400000	36100000	34500000	35800000	37900000	34800000	36900000	37100000	37100000	35000000	33800000	35600000	35300000	38100000	36700000
N-BOC-L-Tryptophan_R1	8521998	14900000	26100000	8593787	11000000	10000000	11600000	9400313	14700000	16500000	10500000	12600000	13100000	8312912	18200000	9252965	17200000	12700000	15700000	15800000	14000000	18400000	17500000	12800000	13400000	8408180	13800000	11600000	16700000	10800000
N-BOC-L-Tryptophan_R2	7651804	13200000	23900000	7686186	10100000	9096139	10500000	8414120	13100000	15100000	9538850	11600000	11600000	7628252	17100000	8361876	15600000	11400000	14300000	13900000	12700000	16700000	16000000	11800000	12200000	7520114	12400000	10300000	14800000	9738646
N-FORMYLGLYCINE	265598	474866	183036	243920	554914	759158	776095	545967	537358	533920	485058	317780	989804	330713	227865	363863	388046	292450	188032	318649	290157	281805	596624	824608	656159	375235	466091	328544	625506	285890
N-formyl-L-methionine	320202	215281	197014	138225	105257	151499	173244	160258	131462	214177	164055	70475	264601	264487	143646	293458	152992	255591	866099	101760	141877	165570	141163	104728	132463	685450	101715	246247	114909	340530
NICOTINAMIDE	114230	193522	148495	142660	118581	37140	72828	208285	120468	58969	159888	57987	293090	239697	49645	62707	353452	81495	55809	301994	43423	240267	127857	350737	246186	320218	397107	71316	127977	29814
NICOTINAMIDE-N-OXIDE	2591854	3086405	1471324	168724	1170328	940796	378596	782437	557642	2346125	1093404	77518	2752984	241847	1230036	1510591	345736	1335178	427803	2761566	1419318	1899526	1247694	1139750	671270	2014266	2501493	1206838	610834	1003015
N-METHYL-L-GLUTAMATE	3086070	7196546	4149340	1767965	3150143	1177183	2926720	3562824	3622565	6215900	1538889	2230434	2021112	3548842	1895658	1591652	4025284	1007460	4780697	1842634	1527751	2225573	973449	2348611	1904963	2419777	1786309	1215311	1294571	1000637
OXALOACETATE	184192	166641	92613	114125	24042	30607	20128	49880	32764	44257	145006	100042	43570	55448	134827	54130	30142	29004	68317	28578	28969	30279	49795	25377	44944	45793	25964	39833	23512	41058
Pantothenic Acid	2984286	1563946	2725667	1844052	3061965	1935664	3214586	2470883	3840225	1587577	11600000	2250686	3718534	2306955	2004674	11100000	10300000	2918722	8435266	6113999	1300735	3406741	1330244	7752734	7190632	19800000	4558276	3266694	5993460	1708226
P-Cresol Sulfate	9738383	8940005	68100000	12300000	3798635	579977	12500000	6357760	64800000	8498060	19300000	3547004	3692898	95100000	2314896	3292486	8374586	134000000	13400000	8263130	2489426	7359896	12200000	18200000	14000000	23100000	5694183	6531559	107000000	17400000
PHOSPHOCHOLINE	28700000	34800000	32800000	30000000	18300000	23000000	28300000	17800000	22000000	28700000	28800000	25400000	35600000	31200000	35200000	18000000	14400000	15500000	16600000	16700000	14200000	15300000	15400000	13800000	15200000	16100000	15000000	14600000	13700000	17400000
Plasmenyl-LysoPE (P-18:1)	53217	10464	204017	36251	3303	12963	26629	4284	148628	43331	94984	30486	167094	72432	36151	8536	11148	10966	87415	39775	26958	11131	15634	30002	21586	65997	27336	24521	45701	22489
Proline	601683	339798	265741	181471	320988	261670	325215	500567	530701	344728	711193	252023	447709	355230	133134	352183	168599	300020	177459	422423	253841	164041	370452	431393	591983	505328	562229	300571	578663	478327
PYRIDOXAL	848506	277041	165590	140281	380408	486385	372159	304198	292288	162432	373889	576464	1077886	763950	224618	507456	461620	488835	347957	956267	628541	540756	400431	574555	707802	282711	899644	669118	783381	521537
Pyruvate	2149994	1655320	1630670	1856645	1210893	1344203	1584609	1155696	1377822	1379026	1783826	1389518	1782308	1782704	1769669	1324125	1143001	1240355	1868156	1123917	1056316	993690	1264395	918922	972702	1451267	954512	1274622	1108343	1330060
QUINATE	242820	808709	167927	1237848	62378	85582	99758	41852	473823	13900000	34300000	949527	3610183	225135	116514	239742	62132	288725	158753	4520803	11400000	174720	90697	387327	864666	24900000	4773617	36500000	240264	335683
ROSMARINIC ACID	10817	3974	0	4894	0	0	4522	3619	5084	206757	0	4305	0	2992	0	4898	0	3324	0	13640	4909	0	4092	16149	5309	16488	0	7634	4073	11353
Salicylic Acid-D4	7954549	8527822	9253788	7780644	7579988	8093812	8046216	8085157	8139342	8516742	7412210	7962623	8563307	7449288	9813580	8229849	8991308	7998199	8736371	8659081	7995551	8497825	8529806	8269700	7876559	7455745	8496318	8319679	8851868	7812374
SARCOSINE/BETA-ALANINE	2491457	6767673	9726474	5850650	10400000	2213966	2042214	7653327	3044425	2273885	2007711	2323420	4606333	6417457	5905443	1884554	2288184	1307608	11000000	1534538	1278167	1238581	697804	2328151	971399	3778760	1978410	1056299	777574	472538
SHIKIMATE	107830	7863	18780	14675	3638	11141	17043	12698	98553	438086	279163	137274	115820	83340	15759	18467	11494	58172	13835	75457	174831	23681	10633	88814	181676	185963	103955	429601	46134	33949
Sphingosine-1-phosphate	189639	95637	299365	93284	43547	90771	215045	86204	435704	376094	508879	450916	798397	233258	267168	53008	155874	160649	1387286	604446	258419	141825	209626	161578	217849	236260	317526	210652	379726	183611
SUCCINATE	34200000	27900000	29400000	43100000	42300000	42200000	28900000	24900000	39100000	39100000	39000000	37400000	54500000	37800000	56400000	34400000	47100000	38600000	42100000	33400000	41700000	56000000	26100000	33800000	40300000	46100000	38400000	41400000	51200000	34300000
Succinic-2,2,3,3-D4 Acid	12600000	12600000	13000000	12000000	11200000	11000000	10800000	11000000	10700000	12200000	11600000	11800000	12400000	11500000	12100000	11800000	12200000	10700000	11700000	13200000	11800000	11600000	12400000	13000000	10700000	11000000	12000000	12000000	10700000	12700000
Sulfoacetaldehyde	180658	125439	223953	216055	484040	427005	414776	92905	389074	238088	143129	323297	319985	145055	110149	359835	430295	307661	280976	249788	321702	381064	263722	639240	517679	241541	326246	257001	353630	262445
TAURINE	20000000	21000000	32100000	20700000	17300000	10100000	15400000	10800000	17500000	11400000	12900000	13400000	34300000	20500000	14500000	17600000	12700000	11800000	24600000	16800000	14200000	13000000	10700000	21900000	19000000	23300000	12100000	18300000	15800000	10400000
Taurochenodesoxycholic acid (T-CDCA)_R1	1681884	12400000	453791	1081690	540130	1428560	119882	112228	1395622	624213	918173	565788	2393562	188100	610729	402769	590227	3053417	26700000	914315	648291	1390837	482025	14100000	1483889	923954	1363665	1879818	73100000	382108
Taurochenodesoxycholic acid (T-CDCA)_R2	435715	3903091	285481	1077083	178839	345529	119882	87887	1395622	624213	314506	565788	273919	188100	438331	195280	590227	1634674	9946194	573551	256983	786728	307968	7725894	1483889	467319	932538	903311	191906	382108
Taurochenodesoxycholic acid (T-CDCA)_R3	129152	843812	40216	92555	41676	118679	10570	10980	111523	41276	75663	43328	197485	19739	50809	29527	56786	233843	1647095	89871	50034	116415	36758	1005640	113905	66946	105133	150709	3172425	33278
Taurocholic acid (TCA)_R1	34600000	135000000	8499399	74600000	4627817	11900000	6951776	3807158	51800000	13900000	7867820	13800000	14000000	10400000	10000000	3608306	6102807	21100000	231000000	7666982	4490806	10100000	3537149	112000000	24900000	8129794	1506598	5951236	526000000	14200000
Taurocholic acid (TCA)_R2	1984451	3074182	591074	3026192	360956	868762	548326	300560	2638501	938341	597744	982666	992940	715635	711260	271281	466767	1383918	3021250	548883	338402	768898	281728	3140926	1501032	549981	118875	467162	3016691	1004419
Taurolithocholic acid (T-LCA)	4267	18061	0	0	3080	0	0	0	0	0	11142	0	5026	0	2433	0	0	37380	191419	32056	6949	7434	8701	65311	0	8914	69815	10355	135372	0
Tauroursodeoxycholic acid (T-UDCA)_R1	122548	1387725	293158	681845	159836	69138	22082	88731	1866124	164711	95683	16954	200164	51169	439978	189048	981525	615363	1060312	316846	217261	383104	297467	1255743	135330	466923	924800	865973	3271054	448269
Tauroursodeoxycholic acid (T-UDCA)_R2	124821	93895	285481	674679	160328	175408	119689	261675	1827188	160372	136388	18696	201792	46367	438331	195280	997821	605652	1060312	75731	216113	85688	139625	1281513	549441	81867	241352	67237	3373741	451185
Tauroursodeoxycholic acid (T-UDCA)_R3	104927	1452313	40016	681845	56387	169632	117486	256754	1866124	164711	130680	18696	54826	34889	62384	42640	981525	120522	564757	1113778	125325	124225	59022	1324801	76714	323067	276888	200283	875235	40536
Tauroursodeoxycholic acid (T-UDCA)_R4	11963	94333	25435	47263	14379	4319	0	8655	143539	14240	9132	0	21257	3133	32421	18954	83080	50143	84697	24863	17984	31570	25399	99697	42641	37376	64104	66998	245587	36266
Tauroursodeoxycholic acid (T-UDCA)_R5	9179	115474	0	47263	3725	15636	11345	22789	143859	14240	7686	0	5284	3133	4156	3126	83080	15052	47199	89023	8924	9713	12521	86009	42641	24628	27617	15977	69658	36266
THREONINE/HOMOSERINE	8245972	7291635	15100000	6465224	17400000	7599940	4682357	7907279	21900000	12500000	10100000	12200000	8840133	5502269	4716712	10700000	27900000	31600000	9334340	25600000	37600000	16900000	32100000	31900000	33100000	20100000	25500000	25800000	8013699	16300000
Thromboxane B2	10800000	1984691	7531067	20408	1523914	1259611	5082771	21113	11800000	5580033	5512975	3198762	8164136	7501106	12400000	4424480	6380456	3701516	8110028	6849820	2312918	3723053	1384079	9191334	2381656	9310867	5383980	2180207	8628997	3585743
Tryptophan	82100000	47500000	58800000	80600000	89900000	64900000	79000000	137000000	91500000	56700000	113000000	124000000	50500000	117000000	46700000	89800000	56000000	93900000	118000000	48100000	84400000	58600000	86500000	56600000	143000000	207000000	93500000	88000000	114000000	96300000
Tryptophan-2,3,3-D3	39600000	37800000	39500000	36200000	37200000	38000000	35200000	32300000	35200000	28700000	36400000	31900000	34300000	34200000	40300000	36700000	36700000	34700000	36000000	30300000	35300000	31400000	37200000	34100000	34900000	30300000	36100000	35100000	38600000	35100000
Tryptophan-NH3	3362	22007	59688	12338	7949	20128	13576	26706	62739	20785	2672	17215	8033	22750	16926	3718	17359	11583	22800	32221	36085	8858	17240	5147	2943	26604	8860	12008	10434	151322
URACIL	3009424	2454448	2650536	1350840	605422	889265	2068043	771491	694962	888201	1358957	1270992	2028771	2420646	3035043	1464066	687848	691135	2319755	1018731	681389	801491	865430	767049	478079	1910479	626138	913050	946737	628651
Uracil	3103197	289304	215314	1336430	610894	901661	296980	203160	273895	492498	1349594	1285714	287510	263093	314134	514044	207195	308728	514718	265031	235730	269441	225515	289275	257152	395522	315044	348400	961653	357319
URATE	21600000	32200000	59500000	24200000	22600000	23700000	18100000	13700000	27800000	25500000	20100000	16100000	24000000	20900000	38400000	33500000	38600000	35500000	65800000	28100000	22600000	32400000	20600000	25000000	25300000	18300000	27600000	32900000	57100000	27700000
URIDINE	703649	377167	979210	2214351	832582	416914	825023	499102	203273	494459	871807	793162	1128119	3993472	904394	1076951	159468	97090	481324	87359	504553	130845	479862	111779	237349	538914	264310	185825	648250	424002
URIDINE-5-MONOPHOSPHATE	146779	59295	1039313	170343	269249	96803	98281	114010	1419827	652644	404710	143858	4734689	255338	154607	541132	537383	674117	2383932	1360001	436920	575592	377730	1529465	573661	1622168	640482	1225777	872337	415622
Ursodeoxycholic Acid (UDCA)	0	3205	0	8769	0	0	2415	3216	9142	0	2378	0	0	0	2414	1916	11061	4655	0	2747	2491	7395	3882	0	0	4165	2918	0	27368	2417
Vanilloylglycine	49868	168996	11273	108275	66269	81564	127984	605424	136406	139991	155361	73201	173689	190359	120943	160882	13261	25046	269002	25365	86272	16305	140005	43671	31365	207791	36565	67509	18407	131538
XANTHINE	27100000	39100000	24200000	17100000	10600000	10500000	18400000	8247001	14000000	16600000	16100000	17900000	34600000	20800000	33800000	28500000	9801653	12400000	38300000	14300000	11500000	16400000	11200000	21200000	12500000	26100000	12400000	18800000	21700000	13200000
Xylenesulfonate	176010	704507	683011	214488	132702	1067399	1707615	160175	585417	790141	166820	293991	1218809	622643	91334	86083	1916082	318535	566477	468740	366097	241166	329769	567983	1055718	325511	333366	394838	114714	234361
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	m/z	PubChem CID	KEGG ID
(S)-DIHYDROOROTATE_R1	1.1	157.0254	439216
(S)-DIHYDROOROTATE_R2	1.29	157.0253	439216
12(S)-HETE_R1	14.01	319.2277
12(S)-HETE_R2	13.87	319.2276
12(S)-HHTrE	12.88	279.1964	5283141
2,3-dihydroxyisovalerate	1.5	133.0507	21933884
2',4'-DIHYDROXYACETOPHENONE	9.05	151.0399	6990
2,4-Dinitrophenol (herbicide)	11.12	183.0044	1493
20-HETE	13.3	319.2277	5283157
2-AMINOETHYL DIHYDROGEN PHOSPHATE	0.81	140.0101	1015
2-deoxy-D-galactose (fructose/glucose)_R1	1.04	163.0611
2-deoxy-D-galactose (fructose/glucose)_R2	0.92	163.0611
2-deoxy-D-galactose (fructose/glucose)_R3	1.2	163.0611
2-hydroxyglutarate	1.56	147.0298	43
2-Hydroxyhippuric acid	7.37	194.0457	10253
3-(2-HYDROXYPHENYL)PROPANOATE	8.67	165.0555	873
3-(4-HYDROXYPHENYL)LACTATE	6.92	181.0506	9378
3,4-Dihydroxybenzenesulfonic Acid	6.55	188.9862	189003
3,4-DIHYDROXY-L-PHENYLALANINE	2.31	196.0612	6047
3,4-DIHYDROXYPHENYLACETATE	6.84	167.0339	547
3-HYDROXYKYNURENINE	3.16	223.0723	89
3-HYDROXYPHENYLACETATE	7.51	151.04	12122
3-Isopropylmalate_R1	1.06	175.0611	5462261
3-Isopropylmalate_R2	1.22	175.0611	5462261
3-METHYL-2-OXOVALERIC ACID	6.8	129.0557	47
3-methyladipic acid	7.94	159.0662	12292
3-SULFINO-L-ALANINE	0.83	152.0022	1549098
3-tert-Butyladipic acid	9.93	201.1131	5192
3-UREIDOPROPIONATE_R1	1.26	131.046	111
3-UREIDOPROPIONATE_R2	1.13	131.046	111
4-ACETAMIDOBUTANOATE_R1	3.48	144.0665	18189
4-ACETAMIDOBUTANOATE_R2	3.61	144.0665	18189
4-COUMARATE	8.24	163.0423	637542
4-GUANIDINOBUTANOATE	1.61	144.0777	500
4-Hydroxybenzenesulfonic Acid	7.05	172.9913	4765
4-oxoproline	1.83	128.0353	107541
5-AMINOLEVULINIC ACID_R1	0.96	130.0509	137
5-AMINOLEVULINIC ACID_R2	0.83	130.0509	137
5-HYDROXYMETHYLURACIL	1.38	141.0304	78168
6-Hydroxycaproic acid_R1	8.01	131.0713	14490
6-Hydroxycaproic acid_R2	7.71	131.0713	14490
ADENINE	1.48	134.0472	190
ADENOSINE	5.6	266.0893	60961
ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE	6.06	328.0453	6076
ADENOSINE 5'-MONOPHOSPHATE	1.65	346.0557	6083
ALDOPENTOSE	0.86	149.0455
a-LINOLENIC ACID	15.51	277.217	5280934
ALLANTOIN	0.82	157.0366	204
ALPHA-HYDROXYISOBUTYRIC ACID	2.37	103.0398	11671
ALPHA-KETOGLUTARIC ACID	1.05	145.0142	51
ALPHA-KETOGLUTARIC ACID+2H	0.78	147.0298	51
Arachidonic Acid (20:4)	15.98	303.2329	444899
ASCORBIC ACID_R1	0.88	175.0238	54670067
ASCORBIC ACID_R2	1.07	175.0245	54670067
ASCORBIC ACID-2H_R1	0.94	173.009	54670067
ASCORBIC ACID-2H_R2	1.1	173.009	54670067
ASPARAGINE	0.72	131.046	6267
ASPARTATE	0.83	132.0302	83887
Billirubin	11.6	583.2553
BOC-L-Tyrosine_R1	10.09	206.0457
BOC-L-Tyrosine_R2	10.09	280.1189
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	0.86	341.1085
C6H12O6-HEXOSE/KETOSE/INOSITOL	0.74	179.056
CARNOSINE	0.74	225.0991	439224
Chenodeoxycholic Acid (CDCA)_R1	12.44	391.2854
Chenodeoxycholic Acid (CDCA)_R2	12.41	437.291
CHOLATE	10.36	407.2802	221493
Cholic Acid_R1	11.22	407.28
Cholic Acid_R2	11.23	453.2859
CITRAMALATE	2.21	147.0298	1081
CITRATE	1.92	191.0197	311
CITRULLINE	0.79	174.0883	9750
CREATINE	0.91	130.0621	586
Creatine-D3	0.91	133.081
CREATININE	0.94	112.0515	588
CYTIDINE	1.6	242.0782	6175
DEOXYCYTIDINE	2.18	226.0832	13711
DEOXYURIDINE	4.41	227.067	13712
D-GLUCOSAMINE 6-PHOSPHATE	0.79	258.0394	440997
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID	0.78	193.0352
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose	0.8	377.0856
DL-5-HYDROXYLYSINE	0.62	161.0931	1029
Docosahexaenoic Acid (22:6)	15.74	327.233	445580
D-SACCHARIC ACID	0.8	209.0301	33037
Eicosapentaenoic Acid	15.35	301.2173	446284
ERYTHRITOL	0.84	157.0269	222285
ETHYLMALONIC ACID	6.02	131.0349	11756
FERULATE	8.42	193.0488	445858
Ferulic acid sulfate	8.21	273.0074	6305574
Fumaric Acid	2.04	115.0036	444972	C00122
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.77	195.051
GLUCOSE/FRUCTOSE_R1	0.74	215.0327		C00293/C01496
GLUCOSE/FRUCTOSE_R2	0.74	217.0295	5793
GLUTARATE	4.68	131.0349	743
GLYCERIC ACID	0.83	105.0185	439194
GLYCOLATE	0.9	75.0081	757
GUANIDINOACETATE	0.79	116.0461	763
GUANINE	1.45	150.0399	764
GUANOSINE 5'-MONOPHOSPHATE	2.01	362.0516	6804
HEXANESULFONIC ACID-Sulfate	8.13	79.9564
HOMOCYSTEINE	0.92	134.028	778
HYPOXANTHINE	2.06	135.0309	790
INDOLE-3-ACETATE	9.13	176.0714	802
INDOXYL SULFATE_R1	7.63	212.0022	92769
INDOXYL SULFATE_R2	7.83	212.0022	92769
INOSINE	6	267.0734	6021
L-2-PHOSPHOGLYCERIC ACID	0.86	184.9857	439278
LACTATE	1.22	89.0239	612
LACTATE-dimer	1.24	201.038
L-ANSERINE	0.77	239.1147	112072
L-ARGININE	0.73	173.1043	6322
L-CYSTATHIONINE	0.87	221.0598	439258
L-CYSTEIC ACID	0.8	167.9971	72886
L-CYSTEINE	0.78	120.0123	5862
L-Cysteine-S-Sulfate	0.78	199.9688	115015
LEUCINE	2.45	130.0873	857
L-GLUTAMIC ACID	0.77	146.0458	33032
L-GLUTAMINE	0.74	145.0618	5961
L-HISTIDINE	0.7	154.0621	6274
Linoleic Acid (18:2)	16.25	279.2328	5280450
L-ISOLEUCINE	2.23	130.0873	6306
LL-2,6-DIAMINOHEPTANEDIOATE	0.85	189.088	439283
L-Leucine-13C6	2.48	136.1074
L-METHIONINE	1.42	148.0435	6137
L-Phenylalanine-13C6	6.12	170.0917
L-SERINE	0.73	104.035	5951
L-Tryptophan-13C11	7.74	250.0916
L-TYROSINE	3.34	180.0665	6057
L-Tyrosine-13C6	3.34	186.0865
L-VALINE	1.11	116.0716	6287
LysoPE (16:0)_R1	13.52	452.2784
LysoPE (16:0)_R2	13.32	452.2785
LysoPE (18:0)_R1	14.58	480.3097
LysoPE (18:0)_R2	14.43	480.3097
LysoPE (18:1)	13.51	478.294
LysoPE (20:4)	13.05	500.2785
LysoPE (22:6)	13.04	524.2781
MALATE	1.1	133.0142	92824
MALONATE	1.12	103.0034	867
Mannitol	0.82	181.0716	6251
METHYL BETA-D-GALACTOSIDE	1.13	193.0724	94214
MEVALOLACTONE	2.35	147.0662	10428
Mono-(2-Ethylhexyl) Phthalate Dimer	13.74	540.3307	20393
N6-(DELTA2-ISOPENTENYL)-ADENINE	7.53	202.1084	92180
N-Acetylaspartylglutamic acid	3	303.0833	5255
N-ACETYL-DL-GLUTAMIC ACID	2.23	188.0563	185
N-ACETYL-DL-SERINE	1.09	146.0458	352294
N-ACETYL-D-MANNOSAMINE	0.78	256.0593	439281
N-ACETYLGLYCINE	1.21	116.0352	10972
N-ACETYL-HEXOSAMINE	0.91	220.0826
N-ACETYL-L-ALANINE	2.23	130.0509	88064
N-ACETYL-L-ASPARTIC ACID_R1	1.46	174.0407	65065
N-ACETYL-L-ASPARTIC ACID_R2	1.59	174.0407	65065
N-ACETYL-L-LEUCINE	7.72	172.098	70912
N-ACETYLNEURAMINATE	0.8	308.0989	439197
NALPHA-ACETYL-L-LYSINE	1.1	187.1087	92907
N-AMIDINO-L-ASPARTATE	1.01	174.0525	439918
N-BOC-L-Aspartic Acid_R1	8.6	232.0824
N-BOC-L-Aspartic Acid_R2	8.6	158.0094
N-BOC-L-tert-Leucine_R1	10.96	156.0665
N-BOC-L-tert-Leucine_R2	10.96	230.1393
N-BOC-L-Tryptophan_R1	11.52	229.0616
N-BOC-L-Tryptophan_R2	11.52	303.1349
N-FORMYLGLYCINE	1	102.0194	75606
N-formyl-L-methionine	6.93	176.0385	439750
NICOTINAMIDE	1.66	123.0564	936
NICOTINAMIDE-N-OXIDE	1.62	139.0512	72661
N-METHYL-L-GLUTAMATE	0.88	160.0615	439377
OXALOACETATE	0.9	130.9986	970
Pantothenic Acid	6.55	218.1032	6613
P-Cresol Sulfate	8.57	187.0069	4615423
PHOSPHOCHOLINE	0.75	218.0324	1014
Plasmenyl-LysoPE (P-18:1)	13.96	462.2995
Proline	0.9	114.0559	145742	C16435
PYRIDOXAL	1.9	166.0509	1050
Pyruvate	1.04	87.0083	107735
QUINATE	0.82	191.0561	6508
ROSMARINIC ACID	8.89	359.0753	1100862
Salicylic Acid-D4	10.04	141.0496	46782907
SARCOSINE/BETA-ALANINE	0.89	88.0399
SHIKIMATE	1.09	173.0456	8742
Sphingosine-1-phosphate	12.49	378.2414	5283560
SUCCINATE	2.32	117.0192	1110
Succinic-2,2,3,3-D4 Acid	2.27	121.0438	12998487
Sulfoacetaldehyde	0.74	122.9756	160226
TAURINE	0.71	124.007	1123
Taurochenodesoxycholic acid (T-CDCA)_R1	10.67	498.2895
Taurochenodesoxycholic acid (T-CDCA)_R2	10.5	498.2896
Taurochenodesoxycholic acid (T-CDCA)_R3	10.66	566.2766
Taurocholic acid (TCA)_R1	9.95	514.284
Taurocholic acid (TCA)_R2	9.95	582.2715
Taurolithocholic acid (T-LCA)	11.58	482.2944
Tauroursodeoxycholic acid (T-UDCA)_R1	10.13	498.2896
Tauroursodeoxycholic acid (T-UDCA)_R2	10.02	498.2896
Tauroursodeoxycholic acid (T-UDCA)_R3	9.82	498.2895
Tauroursodeoxycholic acid (T-UDCA)_R4	10.12	566.2767
Tauroursodeoxycholic acid (T-UDCA)_R5	9.88	566.2767
THREONINE/HOMOSERINE	0.73	118.0509
Thromboxane B2	10.34	369.2275	5283137
Tryptophan	7.7	203.0826	6305
Tryptophan-2,3,3-D3	7.69	206.1013
Tryptophan-NH3	7.53	188.0749
URACIL	1.39	111.0198	1174
Uracil	1.2	111.0198	1174
URATE	1.85	167.021	1175
URIDINE	2.82	243.062	6029
URIDINE-5-MONOPHOSPHATE	1.21	323.0284	6030
Ursodeoxycholic Acid (UDCA)	11.71	437.2909
Vanilloylglycine	7.59	224.0542	3083688
XANTHINE	2.5	151.0259	1188
Xylenesulfonate	8.18	185.0277	11868
METABOLITES_END
#END