#METABOLOMICS WORKBENCH amitch_20210401_113909 DATATRACK_ID:2554 STUDY_ID:ST001754 ANALYSIS_ID:AN002857 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                      	POSITIVE
MS:MS_COMMENTS                   	see attached
MS:MS_RESULTS_FILE               	ST001754_AN002857_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
(R)-MALATE	257323	390983	142149	187724	166581	131152	129754	112318	183975	298360	214437	216977	365691	231236	351876	207534	316598	203531	275820	210799	130907	383465	225259	271526	158719	173023	163813	202702	189984	185248
2',4'-DIHYDROXYACETOPHENONE	109156	115537	121211	161734	102882	90852	109855	102914	84138	87023	100585	85765	104220	110232	109793	107892	96588	98741	94311	73702	99597	107399	115859	89697	98271	94920	82611	110030	122313	99168
2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID	41418	26762	25584	28724	22030	55231	27468	13607	19190	154765	42178	41397	56170	23038	9660	17735	19650	39658	35085	57607	68436	27095	30691	25616	20838	47155	36934	40890	16570	20107
2,6-Dimethylheptanoyl Carnitine	18121	21382	39662	18595	15769	16451	32365	24714	26138	94803	22120	54307	29206	40686	41620	9527	36461	18075	30264	22549	18705	47075	28785	37936	28968	20609	87141	19865	52774	23881
2'-DEOXYGUANOSINE;ADENOSINE	23747	0	22225	0	32046	33391	20774	26796	33692	81212	16343	32863	93961	16467	6209	27457	17330	33707	9980	26355	29450	23203	57931	23084	78227	29929	95671	32287	32235	49026
2'-DEOXYURIDINE 5'-MONO-PHOS-PHATE	9164	693839	1441756	89573	97804	6304	74442	6044	13339	29175	5967	14338	20770	43421	961591	6785	0	0	10102	0	0	0	0	0	0	8060	0	0	0	0
2-hydroxyglutarate	37115	41579	90947	36686	32381	29234	30400	27152	28950	32617	56483	26090	50361	40381	40343	58141	67410	36979	49196	30722	34348	39523	33891	34241	32152	59265	22832	37409	27647	33853
2-hydroxyglutarate+Na	30477	58446	126699	53203	47604	45592	30469	28660	37562	57115	118416	38608	111341	34582	56826	35123	163592	39991	39872	34775	54835	69438	47013	46169	25579	33308	33285	57113	37810	38718
2-hydroxyglutarate-water	678538	226227	252683	170248	36153	173665	122584	361513	245953	310235	421116	235598	377198	603502	106452	164668	585668	103258	61698	155989	732109	230076	502808	204658	77514	391660	130076	646390	153037	803017
2-Hydroxyphenylalanine;L-TYROSINE	88700000	106000000	85400000	56000000	74700000	68300000	58900000	75600000	97900000	115000000	96700000	92100000	106000000	80000000	32500000	108000000	57400000	131000000	87100000	83300000	95400000	57500000	106000000	85600000	99300000	138000000	118000000	76900000	183000000	116000000
3-METHYL-2-OXINDOLE	15081	50023	15331	26033	43488	26982	43014	15012	11235	47132	52628	43746	38260	41514	8055	8744	34027	33126	33740	45893	34568	21778	162041	40163	7718	33393	24537	47062	8737	32964
3-METHYLHISTAMINE	884844	1315176	406847	1193169	1573653	767280	815487	875250	1434584	1401883	990412	1090920	1213896	1449030	487990	1013266	801724	1146449	1281413	2065393	1307571	1232242	1102109	632820	1425926	1010121	901958	1187850	476541	628202
3-UREIDOPROPIONATE	2102850	4320277	3253082	1518985	2721428	2064249	4089440	2126761	2033162	6721686	1226448	2286837	2897766	2129497	4198390	3597507	1382554	1460331	5196976	2007109	2323134	2484265	2185492	1105161	1781423	2003606	2043881	3013489	2538046	1491967
4-AMINOBUTANOATE (GABA);2-AMINO-2-METHYLPROPANOATE;3-AMINOISOBUTANOATE	50800000	100000000	89100000	93800000	86200000	35900000	42200000	33200000	46200000	49300000	34800000	26300000	107000000	35900000	52500000	33900000	21200000	26100000	46100000	12900000	16200000	15100000	28300000	15300000	23800000	28400000	46200000	28800000	16300000	17800000
4-GUANIDINOBUTANOATE	2254571	2276958	1494543	1771642	6868957	7128886	2676553	1923638	7637052	8774233	2963652	8637196	7315650	3457161	3731074	1834980	5509143	2718323	9629429	2295100	6796336	4496537	1314879	3527374	5016002	2922126	4706649	7274027	3178314	2058163
4-HYDROXYBENZOATE	79064	52395	93412	8061	34186	53018	43472	18379	71768	448931	32975	30156	90518	73040	14448	93866	55336	87916	35987	561206	103270	35111	82627	141982	95457	122596	110196	71681	53080	99734
4-IMIDAZOLEACETIC ACID	871913	487131	335195	330959	950449	641140	531735	364634	1363567	1392809	1242785	1255276	1097611	536034	702989	562438	812886	1055112	905197	1967700	4171662	1024862	1308952	1798670	1305071	1219694	1193490	3317786	831099	1020313
5,6-DIHYDROURACIL	1012906	300059	439329	533940	342959	458299	343264	316504	472367	908759	428639	306884	349494	987382	380301	382274	773979	1191017	387647	531800	477976	545340	465392	584979	553346	376347	416319	481730	1710214	526124
5-AMINOLEVULINIC ACID	601976	916877	4541582	376207	631209	444772	397965	539898	1292225	616801	751772	327383	934261	499515	1093516	696528	250866	712337	399144	681747	641391	295904	506477	912873	661366	741867	848985	529242	789175	323846
5-AMINOLEVULINIC AC.D 4-HYDROXYPROLINE;trans-4-Hydroxy-L_Proline	25700000	6137360	5620129	14300000	3270231	11800000	25500000	2928007	31100000	84100000	75200000	8198166	79400000	25700000	5253447	7514192	2952220	13300000	1770295	17700000	14500000	5487035	9905523	25500000	25300000	39200000	28700000	18500000	17500000	18200000
5-HYDROXYINDOLEACETATE	515535	208220	479131	119166	66172	108331	177832	76900	119620	240874	162142	85137	321044	386025	203303	299567	348237	182944	567287	81320	63362	96841	99076	94609	82258	612785	76682	124941	89617	165657
5-HYDROXY-L-TRYPTOPHAN_R1	357186	371609	207018	140786	263361	183059	213247	441225	341998	262217	205101	336952	228057	323778	270196	317138	171136	274091	280089	261251	285493	164678	542279	258162	339825	235725	217959	314044	376320	229083
5-HYDROXY-L-TRYPTOPHAN_R2	251408	115862	210313	167174	266585	140047	206334	428661	330876	273827	226070	404257	151775	316104	310770	276120	184798	284503	282464	258436	255625	186445	236003	311507	397704	254161	261985	316825	312290	243798
5-Hydroxymethyl-2-furaldehyde	31600000	42600000	38700000	33900000	11900000	20400000	29600000	13000000	18500000	30500000	22800000	20300000	45000000	35400000	47000000	11400000	8712556	8301272	10900000	9882969	9332587	9932776	9039953	7679404	7593376	10800000	6519274	9888557	8205335	9909841
5-Hydroxy-N-formylkynurenine	35353	47871	81783	34663	37730	44121	49511	47189	64661	59637	36664	48253	45670	35499	54516	45057	71324	54441	53488	55093	57196	61262	75000	51382	52870	40309	51548	54292	64967	49231
5-METHYLCYTOSINE HYDROCLORIDE	234634	250557	135045	223708	238007	416462	307438	225055	312449	430445	258473	281455	250551	224541	209509	330959	202038	263354	407557	563479	419623	563389	419579	417729	486438	382443	431853	324340	321377	436152
5-OXO-L-PROLINE;Pyroglutamic Acid	19800000	21200000	37400000	19000000	23700000	24700000	21300000	20800000	33400000	33800000	33400000	22300000	27300000	25400000	40800000	23800000	27400000	39200000	24800000	24000000	31800000	25100000	24000000	26200000	31000000	29800000	23400000	44800000	35900000	29400000
6C-SUGAR ALCOHOL	1328179	1223249	1888975	1160094	512704	727453	987972	835062	848937	5259434	1651473	659302	2155111	10100000	2274132	515008	338367	354921	601627	356573	482644	532937	245708	540942	360588	3298164	426147	1398206	476302	385996
6-DEOXY-HEXOSE	1508027	897496	1722369	635723	2612685	1067869	441193	2001440	2048701	1553576	1416688	630339	389724	946792	1126048	7954184	14200000	15300000	15000000	14600000	6021019	15800000	17900000	11300000	14500000	9715633	4934076	13700000	10700000	18300000
6-Quinolincarboxylic Acid	456869	10937	19584	16833	465533	42349	9855	283908	236737	574493	176516	9562	61100	20797	15994	409186	182888	182068	123630	336149	259696	129718	619925	277482	62112	393817	95562	242297	172613	9021
ALANINE/SARCOSINE	95400000	26200000	12600000	25600000	29300000	30300000	30600000	31300000	28100000	29900000	60200000	35600000	37100000	46900000	21600000	41200000	26200000	29300000	29100000	26200000	21700000	23600000	30300000	26000000	31700000	28700000	28700000	26200000	28500000	43400000
ALDO/KETO-HEXOSE_R1	996000000	1090000000	1200000000	845000000	423000000	619000000	871000000	444000000	550000000	760000000	660000000	655000000	1010000000	906000000	1240000000	387000000	297000000	265000000	378000000	301000000	270000000	318000000	308000000	266000000	252000000	394000000	249000000	298000000	230000000	381000000
ALDO/KETO-HEXOSE_R2	1592208	1375251	747812	1066136	394490	678110	1016418	502935	629238	766628	835122	664240	1269216	1391227	1867811	419467	251607	309735	209621	381000	312363	336393	545554	207459	264287	257199	190713	828418	312230	753397
ALLANTOIN	16200000	16700000	14400000	15900000	16800000	28800000	24700000	16400000	18700000	53500000	18800000	19300000	27600000	21400000	13200000	28000000	46800000	27700000	34300000	32000000	31600000	39400000	22100000	26500000	33500000	32300000	27600000	37700000	14600000	27100000
Allopurinol	63600000	76100000	76900000	72700000	50400000	26800000	64600000	33200000	36500000	40700000	59600000	51400000	88800000	104000000	92600000	59400000	28700000	28300000	72400000	25800000	38100000	34400000	29600000	26100000	22900000	74300000	34500000	58300000	51000000	30900000
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE;L-2-Aminoadipic Acid	6664935	12600000	6236358	3118520	4579308	2335611	6682801	5903151	7882784	14900000	3220810	4440912	4124409	7461450	3420546	3212169	8447813	2192302	6928191	3867328	3086629	4535010	2230284	4541716	4164907	4888566	3546503	2999754	2826623	2134906
Anthranilate	370799	529363	191615	403589	278464	441054	317744	243690	474961	1291290	267395	363658	429278	815613	243286	551242	878381	458384	352552	506448	502743	1009254	654558	484688	1439231	654014	921783	262674	390931	442412
ASPARTATE	722288	667409	400090	465498	343668	285960	321916	557534	609821	1236884	575723	452901	318778	453361	479550	384687	527270	497550	698475	605369	620967	394839	487805	502006	302784	348303	253774	554629	462061	450432
BETAINE	961000000	988000000	3240000000	708000000	885000000	518000000	665000000	898000000	540000000	329000000	550000000	509000000	682000000	666000000	3080000000	583000000	574000000	487000000	577000000	608000000	520000000	627000000	673000000	712000000	480000000	649000000	684000000	521000000	1070000000	672000000
BOC-D-Phenylalanine	17400000	23800000	31900000	18000000	21000000	19800000	21800000	20600000	24500000	26300000	20200000	21200000	22300000	18000000	27100000	20700000	35100000	24800000	24200000	28000000	23400000	24000000	28600000	23600000	24000000	18700000	23200000	30100000	28200000	22700000
BOC-L-Tyrosine_R1	44700000	49700000	63600000	42500000	50000000	49400000	51100000	52200000	52900000	58600000	46000000	49100000	51000000	40300000	60400000	50400000	68900000	54000000	54400000	55300000	51900000	57000000	58000000	57300000	49300000	42900000	51600000	57200000	57100000	48300000
BOC-L-Tyrosine_R2	931520	1036304	1132821	980320	1201599	1144984	1337958	909487	1240828	1006692	868432	1083157	1106611	740667	1419653	1055130	1339364	1083239	1175796	1162969	960368	1263584	1245056	1192489	971226	905436	1033653	1177237	1165616	1075835
Caffeine-D3	29100000	27700000	27300000	26400000	27800000	26100000	27400000	26800000	27900000	26300000	28800000	26500000	27000000	28400000	28900000	28300000	29900000	27300000	30900000	28200000	26100000	25800000	26700000	28000000	25400000	28000000	26500000	28300000	28400000	26700000
CARNOSINE	47500000	15500000	51200000	34100000	28600000	33000000	49700000	5822535	28900000	94300000	40000000	46200000	89300000	49600000	50800000	47800000	31000000	34600000	28500000	30500000	29200000	37700000	28600000	22500000	29100000	45500000	24000000	33100000	13100000	36000000
Cholic Acid_R1	33355	44936	99117	245468	0	29912	53939	24260	29141	35190	4415	40237	27869	27068	36163	0	19287	215809	44384	39220	0	0	8382	0	13910	0	4409	5892	341351	0
Cholic Acid_R2	22743	26676	68816	154879	0	23509	37385	27323	18878	21278	0	31394	15929	17409	27367	0	9311	167626	40844	32443	4684	4650	5727	0	7403	0	0	6297	257771	4832
Choline	81600000	101000000	28500000	79500000	67900000	55700000	76000000	57700000	66400000	81400000	66300000	51900000	109000000	90600000	36600000	69100000	42600000	68200000	85100000	60100000	59800000	43600000	51400000	66200000	47600000	81000000	49300000	66700000	81400000	47000000
Citrate source fragment (+H and + NH3)	1106773	984254	407583	845827	790215	790914	1406319	499336	719074	2767979	696477	529627	1343510	849179	1263558	1379222	2238947	1039926	2106611	813528	682079	1712569	690523	745437	673857	1737296	650083	1589348	613504	1151165
Citrate source fragment (+NH3)	713554	599683	231053	530202	528869	435336	846437	294492	438462	1573205	418985	330740	844768	580625	773454	811309	1382830	630728	1361336	487376	470674	1049918	423440	465640	401110	1192725	412751	816388	343228	730155
Citrate+Na;CITRATE	1005359	893625	367369	762190	756313	655748	1271616	450612	623787	2464831	645584	470756	1249786	878209	1152485	1199847	2076459	956135	2175797	710744	661871	1562364	652826	688849	605641	1717511	593541	1314274	522351	1112005
Citrate+NH3	2686024	2381916	1012667	2174580	2070451	1810226	3404961	1189121	1637526	5569381	1770208	1375460	3330478	2451051	3154257	3336671	5137772	2462404	5606678	1945274	1873440	4192952	1739368	1897942	1679429	4802523	1696035	2929029	1391914	3135066
CITRULLINE	101000000	161000000	56400000	107000000	66200000	118000000	95400000	73800000	144000000	149000000	194000000	106000000	145000000	175000000	73200000	188000000	71400000	136000000	128000000	118000000	124000000	93000000	111000000	77400000	108000000	186000000	156000000	130000000	73900000	72500000
CREATINE	121000000	395000000	547000000	316000000	666000000	116000000	114000000	443000000	165000000	135000000	102000000	106000000	311000000	428000000	311000000	92000000	113000000	64100000	661000000	70900000	62400000	57500000	36600000	111000000	51000000	216000000	103000000	56300000	35600000	22300000
Creatine-D3_R1	21000000	19400000	17800000	20200000	17900000	19700000	21300000	18900000	20300000	20100000	20000000	18500000	18000000	19200000	18100000	20700000	22000000	21600000	16500000	19600000	20500000	19400000	22700000	20900000	19800000	19400000	18300000	22100000	22900000	22700000
Creatine-D3_R2	4000171	3426100	3695288	2927508	3568243	2352686	2966348	3350122	3969566	2855910	4766556	3258376	2638046	3504940	2453438	3870684	3366939	3428748	3441525	3215797	2986740	3580191	4575482	3896228	4896364	3559332	4155575	3215796	4571162	2810937
CREATININE	208000000	227000000	266000000	227000000	200000000	261000000	202000000	195000000	291000000	658000000	230000000	179000000	583000000	268000000	227000000	259000000	353000000	432000000	291000000	343000000	524000000	313000000	318000000	340000000	399000000	343000000	362000000	497000000	232000000	300000000
CYTIDINE_R1	3078377	2631500	1560004	2374840	1916162	1633722	2581587	1896971	1726443	1808053	3081105	1224617	3021370	2757136	3486617	3958176	2039745	2600690	4903809	1303965	1664398	2009261	3633006	2211690	1214509	3699474	1283394	2255056	2988669	1636987
CYTIDINE_R2	3389710	76503	23111	43725	22741	24756	36157	1948183	92331	155624	229807	1214526	393816	196250	3522925	31501	23260	2618170	5033322	87286	1669104	30939	46139	2205950	62015	3669882	1322534	253852	125522	94746
Decanoylcarnitine	199644	439632	1189592	178935	89847	168961	76708	144971	98785	295038	94677	115394	191314	101496	1053042	66096	123761	137329	222770	57679	73204	179096	156645	179377	96578	65185	217474	177373	98296	87550
DEOXYCARNITINE;BUTYROBETAINE	23400000	23000000	19700000	29600000	21300000	14800000	24800000	21600000	21900000	21900000	23800000	14300000	44700000	25000000	22100000	18500000	24500000	25900000	21000000	20700000	26800000	16100000	25300000	28700000	24300000	16800000	28100000	22000000	43000000	16200000
Diphenylamine	162247	107480	90847	66518	80269	143863	126173	91712	124837	116914	242572	219921	152023	141578	103606	72335	123708	155712	201589	115850	128525	82772	134697	102920	91436	159255	138089	154289	169750	87632
DL-5-HYDROXYLYSINE	60083	31849	66083	133247	36720	38304	109934	29711	181952	269185	180854	77849	476935	155346	32181	43570	28234	44066	32254	56646	66791	29437	19027	88921	200227	222333	279869	234057	115067	41713
Dodecanoylcarnitine	99824	98728	179585	112212	26863	77651	37884	73813	34536	78023	64318	126888	85177	62062	163171	15725	33601	45030	117435	93767	38531	36348	81928	36845	37038	24530	33246	94901	83749	49393
D-Ribose;ALDOPENTOSE	469986	491628	501610	453162	270490	375647	284647	253536	208439	1121710	351608	251841	401580	570404	411080	266002	179616	179794	236484	269461	415332	206812	189051	243383	180322	245683	164791	366709	311059	264361
ERYTHRITOL	37800000	51800000	47700000	41200000	15000000	25600000	36100000	15900000	21800000	33400000	26900000	24800000	54800000	42200000	58900000	13900000	10700000	9668892	13100000	12400000	11000000	12100000	11200000	9069380	8944959	13100000	7924847	11000000	9667399	12400000
ETHYLMALONIC ACID	261898	277102	270794	274305	219822	122737	253546	162590	152860	186794	223128	185162	295844	357774	301915	235604	141386	124206	276791	130614	193861	142338	127261	127057	95216	267676	130760	235340	202763	130606
Formylkynurenine	98361	115570	132228	103661	116708	95549	111090	116006	122914	120774	95704	95460	103859	110686	137840	111959	120895	112886	121412	117771	129900	124220	154567	135165	121306	111769	127871	120718	139781	109019
GLUCOSAMINE/MANNOSAMINE	23400000	29900000	32300000	27200000	13200000	17900000	25000000	11800000	13200000	13000000	17500000	16900000	29700000	26400000	37100000	11200000	8447222	6894208	10300000	9603352	7940667	9746960	9103964	7193831	6628714	9539444	6106404	6272226	7952182	8992415
Glutathione Disulfide	72651	60951	69067	29286	22623	31557	49344	20885	85044	47166	78598	32748	279486	77662	63809	106399	37496	35938	173505	106245	28111	35223	27796	141790	49778	190200	38971	108330	36275	58272
Glycerophosphocholine	56100000	10800000	34500000	42400000	8873131	18700000	42200000	10700000	24900000	32800000	19100000	15300000	204000000	68100000	30300000	22400000	9760577	5572398	36000000	16300000	8059473	5596517	5310997	25800000	11300000	44200000	9604407	21300000	11300000	8008765
GLYCINE	798470	723983	869598	435964	690467	732531	787423	424257	894624	1184705	1361315	600661	1925534	695463	518589	846935	677428	1028058	745668	1530514	1285755	522018	1050409	1659640	1462359	983323	1381512	932381	1217680	1049589
Glycoursodeoxycholic acid (G-UDCA)_R1	8819	126802	0	5771	36702	6595	8667	47626	0	4652	7306	26171	18856	12594	6289	28314	6065	5220	52753	40528	8371	6519	5954	19977	6312	5904	28480	7257	30892	13092
Glycoursodeoxycholic acid (G-UDCA)_R2	8819	129346	0	5237	17057	6595	6855	47626	0	5609	7306	4464	4521	12594	0	8519	0	6119	52753	40528	8371	0	4122	19977	4318	5341	12491	6611	30786	4901
Glycoursodeoxycholic acid (G-UDCA)_R3	6384	73086	0	8075	7161	6960	4982	19672	0	0	0	6690	5892	6329	5922	8039	0	0	30382	23715	4812	5080	6622	6203	6060	8279	12588	4415	37988	5345
Glycyl-L-leucine	241695	128871	301510	204001	117529	132936	199447	124977	235741	242410	224968	129030	519017	289665	163218	195528	123488	171907	143988	172675	149017	81244	103196	249667	175911	366309	158376	212400	171747	117647
GUANIDINOACETATE	6828295	5043167	1158017	5574129	5848304	11500000	6191142	5810989	9409911	2056309	18300000	5154250	14600000	6243345	2862092	9075408	9622220	10500000	5188835	8927879	12700000	4765096	4505881	10200000	10600000	13200000	13300000	8333989	13400000	4491835
GUANINE_R1	6343983	3506554	1762551	1483288	1743968	1453814	1468361	2306386	2413528	1216410	2767116	1131583	4051248	3120619	1325280	4645820	1239768	3308223	6787812	1243767	2358258	1060394	2908749	1321778	2600776	8642591	1775178	2314368	2534226	2600680
GUANINE_R2	32147	55316	63304	46366	53055	83627	72031	53293	31535	81878	30533	35225	56030	50228	53205	49435	75581	54947	68876	78813	50604	52499	56300	42115	31262	75227	44561	71664	22789	55270
GUANOSINE	8879214	10200000	11300000	10000000	7472287	3548790	9630419	3823707	4413121	4759883	8020589	8008744	11100000	14100000	16000000	7101044	4291984	3702412	9113671	3094143	5045928	5039986	4543131	2937368	3090550	9208852	6629438	6659357	6765586	5549714
Hippuric Acid_R1	739297	767119	818602	706927	729224	723088	776729	736145	707372	517605	942352	699798	819460	822357	896743	749079	951681	791935	685662	722888	674832	742729	699733	958869	736059	793530	679182	832397	895574	719347
Hippuric Acid_R2	44556	146738	353142	41320	89307	11274	19485	27715	17389	12400000	38263	6095	56648	24224	203216	32481	18275	79325	46228	188906	205552	5487	17955	194807	65830	106481	99343	113788	54291	34729
Homocystine	38490	22421	75487	8048	11960	89186	38669	36320	56748	85583	49207	34037	158409	50123	18887	19999	38610	54229	17295	10745	82514	9257	35927	7235	38820	46837	20305	125169	20202	37322
Hydroxyhippuric acid	0	0	24406	0	0	4910	0	0	0	601295	0	0	0	6757	7206	0	6109	4749	0	6101	7530	5881	6081	8126	15697	6155	5580	0	5746	0
HYPOXANTHINE	51300000	50200000	42000000	46000000	21200000	8166187	30500000	10700000	27900000	21900000	32500000	24200000	40600000	50700000	75500000	44900000	20000000	22600000	60100000	21500000	21200000	23700000	14400000	25500000	15800000	42300000	20500000	30500000	30300000	18200000
INOSINE	21800000	26300000	27900000	27000000	17500000	9336673	23100000	11500000	12800000	14600000	21400000	18500000	32700000	36000000	33000000	21000000	10000000	9956690	25600000	8536310	13300000	11800000	10700000	9397185	8212510	26100000	12300000	20100000	17100000	11000000
Isobutyrylcarnitine;Butyrylcarnitine	2597457	3950441	7126564	2625684	1458940	2287432	2018644	2696301	1959696	4690510	1195097	1908980	2383110	2936625	4344247	1263098	1099162	2351922	3968476	1917325	767037	1468435	808686	1408846	1152772	3609177	3269729	1899346	1683140	1084327
ISOCITRIC ACID	67950	62968	70851	65605	61451	56434	64691	52841	60639	77569	56826	54420	56858	66211	63402	58630	69986	64332	68330	60701	66253	55275	57150	65151	53426	54493	52680	60589	60908	55840
Isocytosine	3051859	2537320	1432159	2189509	1908407	1453635	2467021	1702398	1700480	1894685	2872810	1114125	2708026	2691948	2962068	3696657	2102575	2608173	4595814	1195473	1666563	1740867	3479831	2120481	1045712	3289738	1067215	2181002	2921124	1403984
Isovalerylcarnitine;Valerylcarnitine	7900031	3631628	3024197	19700000	2326401	4708759	5360424	7681013	8226056	10500000	4337551	3877924	7602987	11500000	2234370	3891345	3282725	7204813	12900000	8071285	1262747	4778615	6768458	18300000	12900000	10200000	5532893	7831002	4761986	3928275
Kynurenic Acid	19300000	45900000	5773589	3206850	8692459	4218709	8172345	9518824	10100000	59000000	5357182	10900000	6221902	7251107	2588485	26700000	11300000	26000000	32300000	21200000	8094721	6559343	26600000	11800000	1985407	4195016	3266108	6167981	1432414	8213406
L-(+)-Lactic Acid	930828	1402680	1234028	940314	341391	672106	874925	344456	649711	944692	667582	642693	1515291	997298	1506538	371788	250992	325467	337573	341976	291535	342241	322795	255445	299811	325561	217684	336235	231544	314687
L-ANSERINE	21400000	21000000	66800000	29400000	16000000	16600000	24600000	16200000	15000000	47100000	18000000	20200000	23500000	20400000	76200000	29700000	25300000	24100000	26000000	19800000	26800000	28200000	25200000	13900000	17100000	24800000	23900000	21600000	16100000	29700000
L-ARGININE	161000000	209000000	189000000	126000000	140000000	135000000	132000000	131000000	185000000	176000000	220000000	133000000	241000000	147000000	102000000	132000000	128000000	118000000	98800000	145000000	136000000	111000000	151000000	135000000	110000000	145000000	180000000	121000000	125000000	120000000
L-ASPARAGINE	2896767	3992614	3288873	1767750	2181540	1423254	1652357	1305084	3730573	2041739	2852036	1436597	3118061	2290949	1776274	2093917	1515205	2213857	1729056	2612505	2291614	1111120	2652095	3013865	3707178	1965556	3252718	1927688	3553713	1493916
L-CARNITINE	342000000	270000000	278000000	290000000	208000000	215000000	202000000	453000000	210000000	239000000	218000000	217000000	268000000	338000000	185000000	184000000	226000000	270000000	352000000	262000000	136000000	219000000	232000000	248000000	231000000	241000000	281000000	296000000	287000000	190000000
L-CYSTEINE	146352	116829	77637	271025	127512	206332	141843	140208	47744	219048	195220	199663	137762	212178	158023	334998	207979	191116	357724	101794	133386	123135	170940	95256	198325	585911	214313	206473	94151	200931
L-Cystine	90187	67413	419645	71651	111357	119870	56607	81265	55290	180830	90624	51199	155920	80759	311974	95789	190026	99173	191170	96549	159421	120520	62755	114118	98252	136172	103490	180656	39602	126867
L-GLUTAMINE	274000000	321000000	247000000	319000000	242000000	298000000	314000000	217000000	351000000	266000000	411000000	272000000	404000000	326000000	290000000	252000000	232000000	257000000	207000000	242000000	234000000	227000000	271000000	225000000	259000000	175000000	246000000	212000000	368000000	225000000
L-HISTIDINE	46300000	43900000	46600000	36600000	45600000	26500000	33500000	45400000	55600000	35500000	52000000	47500000	34000000	42300000	26000000	51200000	49300000	51300000	39300000	45900000	47200000	44300000	65300000	53700000	70500000	49200000	54700000	41600000	59300000	41800000
L-HOMOCYSTEINE THIOLACTONE	64543	368150	449826	265492	162809	110201	163505	119015	161841	85966	71699	131348	169799	209730	52218	122026	114807	14119	83013	61597	122101	0	170007	82007	92544	118522	123638	111654	185284	106053
L-Isoleucine	429000000	958000000	579000000	485000000	427000000	271000000	307000000	242000000	445000000	426000000	378000000	393000000	604000000	552000000	347000000	377000000	191000000	290000000	278000000	155000000	223000000	142000000	396000000	282000000	286000000	350000000	344000000	281000000	208000000	176000000
L-KYNURENINE	7426456	5665426	5224823	6157666	4668574	6514043	5910339	8607171	7673746	11700000	9601245	15000000	6252953	16600000	2596389	14700000	7455365	10800000	9790015	11100000	13000000	8272780	12600000	9164803	24600000	23000000	16700000	8385586	7149076	9027063
LL-2,6-DIAMINOHEPTANEDIOATE	462354	426558	550410	392422	610700	665884	752708	485071	620833	1480174	675871	2820105	1135337	735328	613419	584496	927025	946011	788330	785289	4385066	824210	683772	879931	857115	1182024	1005035	4599501	576478	690221
L-LEUCINE	711000000	1160000000	938000000	768000000	649000000	510000000	551000000	495000000	756000000	647000000	572000000	688000000	863000000	798000000	533000000	622000000	319000000	476000000	478000000	373000000	390000000	273000000	667000000	541000000	686000000	585000000	693000000	461000000	523000000	436000000
L-Leucine 13C6	21500000	13400000	17200000	18900000	23000000	23200000	22600000	24900000	20100000	22800000	22600000	20200000	16500000	18000000	22400000	22900000	31300000	26000000	25700000	27200000	29600000	24300000	22300000	23200000	18700000	21400000	18100000	29400000	27100000	23500000
L-Leucine-D10	26700000	24700000	26900000	25400000	26200000	24700000	27100000	27200000	27400000	27200000	25500000	26700000	24000000	26600000	25000000	26800000	25700000	27700000	26000000	24900000	25300000	20400000	27300000	27800000	26000000	24900000	25100000	26700000	27600000	24300000
L-LYSINE	10300000	10100000	23900000	6671110	8783345	6348646	8283697	5530410	9123099	5146984	7373217	4858375	16400000	11100000	4215248	5289481	4894979	5643719	6776899	3235112	8092300	2250475	5468457	4550377	5040324	7035376	7338031	8739237	5176060	1728217
L-METHIONINE	135000000	74500000	37700000	32000000	37200000	31400000	31800000	48700000	52500000	26600000	57900000	25000000	81300000	66800000	27600000	97300000	26700000	71400000	143000000	26700000	50300000	22700000	62700000	28300000	53200000	177000000	37400000	48400000	55000000	55200000
L-Phenylalanine 13C6	23500000	20500000	21600000	22600000	24100000	24200000	23300000	23700000	23100000	22800000	24200000	24400000	23500000	22200000	23900000	22400000	24100000	22200000	21700000	24500000	23000000	23700000	23900000	24500000	21900000	22200000	24000000	23600000	20100000	24200000
L-PROLINE	1060000000	518000000	444000000	353000000	419000000	395000000	389000000	424000000	930000000	670000000	1090000000	517000000	768000000	648000000	249000000	704000000	393000000	678000000	401000000	807000000	547000000	355000000	638000000	797000000	973000000	913000000	965000000	599000000	958000000	836000000
L-SERINE	1980402	2169038	1992300	1604617	1584488	1400387	1219560	1247877	2664457	1972549	2285247	1355017	2205371	1592929	1095195	1069547	996876	1468936	1183008	3108681	1658754	1041210	1868219	2582135	2202262	1739743	2271343	1219318	2673871	1526133
L-Tyrosine 13C6	8584996	8493049	8676225	8296006	8787730	8380709	8575984	8726052	8495714	8934022	8661768	8260144	8502255	8474673	8085149	8492259	9005968	8591936	8748771	8512442	8401014	8223850	8826029	8902387	8048685	8319592	8875119	9119792	8634641	8387284
LysoPC (16:0)	2681985	359414	514514	1949305	656213	2475695	2023664	2147768	1927241	2189496	5667940	5560538	2904421	3358446	1065609	477093	530398	1415987	3109173	3947540	2031828	586001	2993643	665176	1088367	1440693	1504622	1318668	2182254	2286350
LysoPC (16:1)	814898	245205	858569	997674	1071484	1209170	814945	783338	796483	1264494	2266394	2913972	1210156	891424	1054026	180562	330830	662317	3164906	967302	976620	415513	909335	276941	291838	435813	602098	963300	2067085	628481
LysoPC (18:0)	44600000	7979390	6619127	26700000	8287951	35000000	17800000	28700000	18900000	15200000	53800000	56500000	39900000	38100000	13400000	5806491	3986260	13500000	30800000	20400000	22800000	5447679	27600000	5486297	9216516	17400000	14600000	14200000	17700000	20000000
LysoPC (18:1)	1133761	153203	268720	705307	356701	934094	799366	602926	657911	1053140	4471631	2268144	975409	1165261	454741	164418	218232	549463	1174986	1508382	1559272	213976	1386036	327529	355749	546062	406247	836116	1259395	973617
LysoPC (22:6)	2130363	227211	37728	200992	212534	331663	229821	1696808	500547	734531	2396459	7838102	1670712	1524217	85817	93546	40303	526516	423605	673316	3172423	201785	567865	248240	658974	436737	928892	1183014	1441831	198114
LysoPE (18:0)_R1	1678685	541808	550801	1617375	398730	1677731	1404094	1481400	1221893	1248916	2969811	2609426	2402484	1652195	1182642	424941	456627	877751	2040813	1750065	991819	525257	1754947	395786	842557	913964	1246884	834601	1145171	1169244
LysoPE (18:0)_R2	142190	39186	553315	145107	39050	145039	126124	138228	127309	120974	326513	246157	226480	156303	83270	38172	41114	87330	199965	204923	93574	41717	172417	416944	79565	930455	130022	835632	126122	122502
LysoPE (18:1)	787144	132039	365438	1022559	232107	547688	643626	297857	468003	909427	3807540	1329855	854731	706433	528876	153558	313893	341067	853558	718266	750104	205703	734902	309274	360876	396860	261626	841479	815059	687863
LysoPE (20:4)	984371	275034	429352	2010224	321787	906366	1142529	488372	729434	1171139	3251998	2221529	1439895	1164794	869916	286445	438251	515009	1399110	842212	467250	442966	991026	301676	381447	923772	410631	580318	1099902	789774
LysoPE (22:6)	360820	87673	17363	158780	62078	97569	82992	335476	269871	384175	582363	1309056	520060	676171	86468	56316	41628	250180	168133	129602	721577	134452	200016	89929	255214	174285	225015	434084	555694	68347
Methionine Sulfoxide	137000000	144000000	99200000	90700000	98300000	110000000	123000000	96600000	160000000	99700000	106000000	92600000	216000000	134000000	105000000	112000000	76000000	135000000	36400000	91300000	124000000	69500000	132000000	123000000	157000000	57700000	128000000	113000000	184000000	91700000
METHYL BETA-D-GALACTOSIDE	1362984	348347	64575	267288	285671	112436	118502	402751	176117	208351	346621	316161	69249	367844	253680	801698	181442	1702981	1359733	225190	3472256	425686	182227	492726	468777	1924008	2084202	2387916	343430	445046
METHYL INDOLE-3-ACETATE	456604	64911	267973	17592	4984	138897	7224	322064	247198	717574	341782	27371	86929	45015	63838	418360	730472	620222	27029	1403288	652791	42244	2712807	966805	418266	718395	875688	771724	1265237	21187
Myristoylcarnitine	111089	74141	96208	131713	39079	56819	56049	69722	38371	95890	100067	158064	97488	101960	120434	16702	23151	39447	133516	81446	31486	27283	97346	21456	21650	36846	25510	46157	109401	34640
N(PAI)-METHYL-L-HISTIDINE	62100000	84100000	194000000	148000000	197000000	123000000	69600000	126000000	130000000	94400000	43900000	77200000	189000000	269000000	139000000	102000000	116000000	166000000	193000000	193000000	196000000	140000000	118000000	173000000	160000000	133000000	195000000	171000000	86900000	92100000
N1-Methyl-2-pyridone-5-carboxamide	46021	57206	26888	40891	40081	31876	76327	43592	24678	38757	35717	28648	86638	45745	21591	38907	54350	35692	79429	94161	36691	45218	29955	36874	38298	38905	45201	31159	23696	26786
N1-Methyl-4-pyridone-5-carboxamide	212492	318142	85433	186782	157704	117970	316906	157624	85927	180168	115133	142009	515238	195117	96887	154193	294949	129878	387488	426401	129993	175091	83915	145212	144513	165846	270175	113015	60324	81230
N-Acetyl-Arginine	92464	54458	49674	46180	102221	96739	86217	82971	117724	176154	173835	79923	111326	125598	69045	114636	95141	112017	152737	97627	84535	84277	62049	124355	102979	239701	99975	131132	105724	82350
N-ACETYL-DL-GLUTAMIC ACID	250230	300175	1095131	168771	121636	96196	360359	90963	153581	707029	178006	159813	522142	370748	193643	136550	124359	128102	127047	157564	109376	121527	94947	157431	133427	268203	136553	209275	122648	103818
N-ACETYL-L-ALANINE	904347	787175	1255562	609754	464974	568934	735544	429741	584448	1333501	593895	465183	829886	744302	717197	643032	475600	568929	688300	458773	421518	486064	455011	525440	487526	707663	458339	705276	314187	544072
N-ACETYL-L-ASPARTIC ACID_R1	197331	237561	162654	212095	231024	143285	205773	166420	309576	248661	191110	201975	300157	275672	170115	244036	400031	303822	239199	349107	228045	416941	272501	521162	498080	242328	317361	215641	281983	361130
N-ACETYL-L-ASPARTIC ACID_R2	24938	127468	107971	113994	38710	26206	45193	86491	38950	81085	30138	71672	36072	170883	122323	22716	184145	27452	62451	33702	32531	298582	26619	47292	62410	39915	31990	43450	37473	34667
N-ACETYLPUTRESCINE	317050	216170	304835	215509	219417	206493	285514	167386	335554	363732	429872	225179	309562	274790	243875	359625	318748	382533	292125	756310	282201	305737	198282	350916	341664	400719	367500	397485	313734	400074
N-ACETYLSEROTONIN	183051	206193	88454	153939	184799	169455	199307	89420	164627	202864	118723	90283	163975	98344	199501	173462	302772	182509	112681	169370	155577	237068	176970	228556	125092	70030	148419	151242	167148	104510
N-ALPHA-ACETYL-L-LYSINE	1555807	1085210	3320502	879293	1200125	553136	2064834	1479923	1029565	1621843	744615	804266	1648412	1519402	506090	886433	330210	649719	1385877	225120	844316	419457	306001	402727	347586	3267298	546870	1148754	267044	184627
N-BOC-L-Aspartic Acid_R1	4913813	4413703	5409963	4781339	5420627	4154161	4663714	4896297	5159914	4919422	5087859	4293578	4391451	4628280	4709005	4743438	5453710	4923791	4390161	4932500	4175751	4180496	4994499	5271092	4212243	4227946	4388692	4980236	4966258	4478855
N-BOC-L-Aspartic Acid_R2	321029	307769	318536	270488	351467	294695	293716	322302	317191	349422	313491	305494	283477	339013	310927	338381	310387	330356	300006	319464	301687	307520	341163	337475	273325	285636	290116	318988	328700	294029
N-BOC-L-tert-Leucine	6338544	6054724	6895392	5904265	6225728	5945460	6486093	5620872	6372404	6884976	5977156	5883021	5658686	5623468	6824788	6156423	7977136	6737224	6266195	6538664	6753984	5967702	6941983	6493816	6083044	5549020	6030431	7766122	6515254	6057271
N-BOC-L-Tryptophan_R1	4040530	6490994	12500000	3916021	4946572	4680276	5148866	4501232	7172088	8471830	5715338	6498466	6332952	3882264	9802115	3934838	8565080	6606894	7314276	8012701	6534206	8601516	10500000	6081051	6141936	3720996	6200962	5723412	8540929	5182810
N-BOC-L-Tryptophan_R2	225803	390952	899131	194362	263896	264941	272573	260984	403976	495398	293520	350399	360311	210857	639203	234113	509813	414660	442145	527105	398527	552246	680077	348879	384783	209191	365833	314401	552215	330162
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	13000000	15500000	36100000	24900000	22400000	22100000	16900000	20700000	30100000	49700000	17300000	21900000	32800000	24600000	14700000	24200000	23700000	47200000	33200000	37600000	54500000	31000000	25100000	33700000	38700000	38800000	36000000	54700000	22300000	28400000
N-formyl-L-methionine	19919	14514	17710	8048	7129	5618	16817	8829	6053	9454	8373	5959	12774	15646	6437	21446	7016	16866	52063	5527	6432	7960	9211	5715	4879	35921	3621	17672	4360	22029
NICOTINAMIDE;NIACINAMIDE	5221159	7846259	4810563	3995093	5393394	875491	2658223	13900000	4122995	2444359	5366931	1740540	14300000	10900000	1789009	2842354	34100000	2813192	3271903	15600000	1933642	9786967	5106446	32000000	7851662	16900000	15400000	3062801	4291727	875078
N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;L-GLUTAMIC AC.D O-Acetyl-L-Serine	40400000	43000000	39000000	35600000	14800000	15500000	27100000	13900000	31800000	39000000	21000000	36200000	51300000	71800000	54400000	25900000	14500000	11100000	30500000	17200000	11400000	13100000	7216412	17000000	15600000	21500000	26000000	11200000	18900000	9811325
N-Methylnicotinamide	18800000	14200000	1134134	15200000	6884931	6352449	13500000	6942850	7708505	3531295	18800000	4691937	51100000	10100000	829526	13200000	16800000	19600000	5130959	33100000	19100000	14000000	16400000	16300000	20400000	19200000	23800000	7920759	9156032	10600000
O-ACETYL-L-SERINE;N-ACETYL-DL-SERINE	658327	692775	1299439	651251	562447	721048	1402753	527853	1800244	2433458	1017789	476592	1411063	922002	918102	694178	723835	994678	960069	723205	722504	942783	506925	3441489	1610568	951687	1932228	1108477	1299270	847435
Octanoylcarnitine	657422	1280729	3456767	524226	444744	515453	240287	399147	301152	752875	209130	305663	544865	462513	2403406	305027	256361	355231	630001	146388	152517	421320	262542	537472	178044	291777	741356	426198	219037	213179
ORNITHINE_R1	525364	861748	1460266	427375	480168	269416	490709	287317	966189	790580	815068	374908	1063286	908562	274483	751536	493053	595225	1395020	514370	565540	277191	478955	636093	707443	640442	790088	762047	570077	282319
ORNITHINE_R2	544546	825083	326886	505423	326871	478789	446711	344145	707911	764766	904072	485247	584447	892163	306917	907546	395245	686982	622046	559525	71041	363902	520724	381637	433646	805911	558727	631793	393218	350510
PANTOLACTONE;2-HYDROXYPHENYLACETIC ACID	219907	253607	232019	177044	176410	186840	188637	111707	142024	192410	235095	92328	234088	150481	229024	150736	209181	212381	217204	249157	176067	180820	206597	160734	143603	71321	131421	259990	189466	181783
Pantothenic Acid	1986888	947414	1634888	1131460	2025408	1153023	2046137	1566728	2374600	993397	7137530	1329686	2265731	1401413	1198229	6954297	6539114	1753702	5047163	3756217	789209	1951604	875918	5103923	3972949	13200000	2486405	2081623	3617668	1040444
Phenylalanine	393000000	523000000	460000000	377000000	398000000	278000000	330000000	312000000	429000000	333000000	389000000	383000000	415000000	409000000	301000000	460000000	291000000	375000000	399000000	262000000	327000000	276000000	440000000	349000000	376000000	428000000	365000000	406000000	643000000	337000000
PHOSPHOCHOLINE	131675	311498	145363	117080	941438	337759	407903	798152	922275	289889	238201	271871	234587	323116	177959	274345	1085694	587846	105958	121329	272530	722618	970333	1346006	929121	957849	981189	307589	975245	373750
PIPECOLATE/L-PIPECOLIC ACID	10900000	7787924	11500000	5394324	7645748	8996579	9011308	7037066	9322544	8131950	14700000	15100000	12700000	9170652	6685294	10400000	9648090	8161686	7652736	8813346	15200000	4699772	7606094	8509786	10400000	16300000	10700000	14500000	7216195	6389504
Proprionylcarnitine	20400000	13200000	19600000	35000000	7593311	6232867	6960071	15000000	14500000	21500000	18300000	10600000	33400000	27600000	12800000	8877037	4444470	8981410	20200000	7418571	3299351	5087408	3928338	13100000	8485438	27500000	7593231	18200000	12600000	5989469
PUTRESCINE	298978	427212	603469	166649	254934	241114	309914	162684	246262	294921	262426	216883	288957	238091	266181	299065	272130	385716	426016	392303	199319	359746	156308	104770	295812	275628	248556	320947	100301	258456
PYRIDOXAL	3857085	1370748	798213	552988	1652977	1885043	1830851	1228772	1058078	998970	1575011	2386381	4925286	3930785	1105306	2544743	2789530	2441564	2820474	3920925	2638403	3162248	1727650	2249569	2608228	1725136	3114889	3056446	3151293	2756392
PYRIDOXAMINE	7968124	7980317	15500000	6642526	8423475	6792326	7974973	6060742	7882836	4685071	6368810	5338443	10900000	8806298	4516970	5629324	5676706	6367478	5816174	3917408	7412445	3408201	5792085	4682525	5203327	6528106	7823804	7389915	5526740	2577785
QUINATE	148872	33779	42598	35754	27847	26156	31441	0	42487	372870	787106	55974	163373	40782	30835	73499	0	17389	61250	110261	356271	17673	13777	61589	20128	462648	35310	979725	29225	58672
RIBOFLAVIN	455250	576395	512711	228857	343342	313314	352845	230277	387930	314923	421714	341510	487284	476473	314275	393035	338308	342268	569734	526439	404372	341090	144815	585008	393126	456081	306358	416547	336390	391525
SEROTONIN	10500000	12600000	7808182	5207389	6539062	961345	4188076	1613566	7612442	4549354	7262032	6323197	9583492	8036055	12300000	9568513	3776221	7503662	9080017	7122867	8090730	9594288	7677754	5206877	6483537	3785719	4915053	8287029	2175303	5798996
SEROTONIN-NH3	15700000	19000000	11200000	7913362	10700000	1532932	6345487	2531271	11900000	7007937	11000000	9572229	14600000	12300000	18600000	14400000	6082165	11500000	13800000	11100000	12800000	14900000	12500000	8318065	9942173	5760002	7427714	13200000	3499684	8946560
Source Fragment TRP	1337957	794586	929044	1266179	1562461	971285	1239761	2133620	1573767	1268521	1796855	2050896	948012	1994430	731516	1427063	1115952	1542370	1997157	979965	1404731	1116779	1447939	1256409	2264279	3206534	1642907	1655158	1869618	1512337
SPERMIDINE	1461663	1812284	3742202	1602426	933859	1435881	2733512	992499	1861887	1764497	2801710	968575	5134526	4400969	3429238	3026673	757544	1838546	5262472	1512899	1166998	1584038	762278	1793341	1549533	4499571	1358997	1877168	1896287	1388536
SUCCINATE	365714	286969	268433	390390	402183	363899	267650	234793	380297	372106	403756	328171	441773	353650	530519	337397	449277	381449	392561	328390	414072	486206	236050	322943	370117	428842	298505	466959	520393	292112
TAURINE_R1	12100000	15700000	25100000	13600000	8225750	5487218	10400000	5715628	8694412	7143297	5553257	6510351	25000000	13900000	13800000	8533361	5206702	4881283	13600000	7323586	6334894	5223080	3846478	8893874	6822112	11900000	4782717	8330431	6625900	4930224
TAURINE_R2	12300000	16200000	25700000	13700000	352727	5496102	10700000	5870024	8877663	511089	5587243	6797382	26300000	14100000	14100000	8763141	5509938	233524	13600000	7222370	229922	280814	310915	295408	268277	12200000	4878044	8514760	6729196	4863944
Taurochenodesoxycholic acid (T-CDCA);Taurodeoxycholic Acid (T-DCA)_R1	311349	1975353	84930	53316	95662	259854	0	21152	65505	28678	173412	83972	443981	7914	138506	80678	24857	590530	4584966	185785	108340	236410	94582	2370957	59160	171317	262835	310323	12800000	22843
Taurochenodesoxycholic acid (T-CDCA);Taurodeoxycholic Acid (T-DCA)_R2	68194	411473	31260	140818	23561	57092	13267	18297	195504	70340	54096	94379	97504	20776	28148	19734	80569	209567	1290090	77657	26171	103529	37016	928587	163083	41471	56288	59490	4404540	54846
Taurocholic acid (TCA)_R1	3952870	17100000	1015550	7503075	561085	1676504	844900	487790	6165917	1685555	1061471	2073083	1755948	1178259	1300967	419465	773752	2662130	23900000	995560	544871	1206518	497279	12900000	2878055	951978	210287	728454	39100000	1732187
Taurocholic acid (TCA)_R2	1648773	7759818	411857	3499687	228079	630411	354813	197144	2638451	718230	441654	802523	716448	468318	511969	162042	377917	1066796	11900000	412094	223207	455526	200070	6137597	1189079	387689	73131	370518	24500000	659022
Taurocholic acid (TCA)_R3	854980	2475255	245550	1569665	134944	394104	213231	126603	1340816	391275	278344	478465	424307	283706	308670	116317	234300	616450	2765343	256693	129607	273122	109039	2261149	676331	235498	47867	214892	2907629	392699
Taurocholic acid (TCA)_R4	994154	4694966	252665	2095976	138811	366694	199824	131949	1562108	423331	255345	478760	419158	274936	316016	104636	222043	664494	7159473	243032	130049	282032	122352	3667006	703777	231823	52067	214146	14600000	388342
Taurocholic acid (TCA);Taurocholic acid	1520861	7280966	458122	3399998	240473	617797	366103	191077	2456348	704220	438862	782268	699385	433642	502765	169716	360898	1036923	10900000	405099	211880	447297	184264	5779460	1184681	387394	78667	355955	21900000	643145
Taurodeoxycholic Acid (T-DCA);Taurochenodesoxycholic acid (T-CDCA)_R1	43500	218107	7388	74330	14825	33910	5610	6391	99334	40761	31266	57424	48669	15582	17390	7870	36699	122924	709896	47172	18189	57978	23473	466656	94390	24362	34358	31431	2192503	29722
Taurodeoxycholic Acid (T-DCA);Taurochenodesoxycholic acid (T-CDCA)_R2	50920	286668	19138	29564	20157	40114	0	6043	47138	9714	32793	20533	77111	6084	24285	16514	25166	102894	622684	28929	21555	38678	21635	347053	50131	24631	45236	57428	1452857	7800
Tauroursodeoxycholic acid (T-UDCA)_R1	20293	161134	82744	91038	26876	20769	17331	26393	250506	30540	18221	8279	23072	7235	47799	18545	138289	61631	107316	117373	18787	48501	36745	183958	126187	46913	99461	76100	317405	64009
Tauroursodeoxycholic acid (T-UDCA)_R2	8432	111968	34612	41640	26099	6155	0	6543	100662	7146	7789	0	26536	7186	40551	19021	58811	59615	92901	30595	24320	56444	44508	108347	47123	50881	88732	82217	328572	38068
Tauroursodeoxycholic acid (T-UDCA)_R3	20293	161134	91862	70770	16651	20769	17331	35984	7203	30540	18221	8279	20566	7235	15536	7284	19586	30637	97842	110015	18301	24055	16870	183958	95000	41312	55068	31334	207753	34612
THIAMINE	3061010	1487308	58539	658779	800777	662531	1150531	1861189	413111	697924	2974247	944436	852589	3955423	725543	1276549	374437	264179	518114	2056133	832630	360432	881090	794268	919207	2075271	1179770	975436	662585	2123904
THIOPURINE S-METHYLETHER	40238	38008	33653	83151	39819	125025	201394	241561	33068	78368	0	73043	75825	0	74079	230778	90927	46249	29154	496019	87329	106346	51893	0	0	48009	53461	144551	22805	24606
THREONINE/HOMOSERINE	102000000	96000000	98900000	61500000	39900000	42800000	39000000	31400000	110000000	46600000	78700000	37800000	120000000	61800000	68600000	49800000	39600000	47400000	41500000	40700000	62500000	22100000	48000000	45000000	45700000	73800000	64900000	41700000	27400000	28900000
Triethanolamine	665590	1137002	980103	13600000	1222301	518181	13100000	731658	370491	1287542	480836	1920669	700969	1590172	1198020	525683	915688	824815	1084235	1183086	982083	544692	820132	1248378	2095482	631174	238665	396724	579480	450051
Tryptophan	361000000	217000000	269000000	378000000	417000000	275000000	375000000	620000000	446000000	352000000	492000000	620000000	274000000	555000000	222000000	403000000	298000000	463000000	551000000	292000000	379000000	335000000	403000000	317000000	638000000	969000000	478000000	448000000	502000000	454000000
Tryptophan-2,3,3-D3	174000000	189000000	201000000	180000000	176000000	174000000	175000000	150000000	174000000	181000000	174000000	175000000	201000000	156000000	201000000	182000000	195000000	184000000	167000000	187000000	171000000	187000000	175000000	187000000	165000000	150000000	195000000	178000000	171000000	171000000
URACIL;Uracil	987331	871329	911003	454016	266508	325911	808183	297169	319908	527110	519361	480201	644835	835030	1140085	504571	323291	300886	677314	377965	313193	277365	338050	301991	175633	533090	224830	459619	373627	236783
URATE	5798268	8926613	18200000	5892633	5608662	5761628	4452750	3435519	7406225	7073194	4563979	3776016	5672420	5287531	9045588	9870527	10800000	9590660	22000000	7341296	5949852	8124680	5079211	6227130	5972626	4050862	6128926	9481427	18700000	6616104
URIDINE	54650	25832	63116	164703	75680	32397	66377	40929	21945	48322	68273	57790	88759	321886	72746	79644	12599	6837	44742	7226	38549	6719	36783	7448	26856	39044	18084	18937	42420	38412
URIDINE-5-MONOPHOSPHATE	42933	0	220435	30843	67116	9161	24742	22940	277331	130881	106355	30570	1053186	54960	28826	125982	103347	147969	507166	276834	88793	116958	72329	295671	118986	349488	128382	251418	185464	87827
UROCANATE	807314	1817928	1557958	525823	920172	879228	1171745	740191	1300856	2319359	918792	981691	1593153	1504728	646065	1000994	1440635	2203083	3218421	1570209	2308243	1401881	1352970	2077242	2469505	1324907	1081796	1452080	1543787	1102659
Xanthurenic Acid	272766	415956	293750	98869	210650	283027	100398	80441	290799	769082	96168	227184	940108	82758	128337	103218	116467	719267	518633	221885	232831	136446	259964	289351	52074	81023	109240	1441736	58577	153576
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	m/z	PubChem CID
(R)-MALATE	1.09	157.0106	92824
2',4'-DIHYDROXYACETOPHENONE	9.07	153.0542	6990
2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID	2.33	157.0239	90301
2,6-Dimethylheptanoyl Carnitine	10.67	302.2316	53477823
2'-DEOXYGUANOSINE;ADENOSINE	5.83	268.1008	45041252
2'-DEOXYURIDINE 5'-MONO-PHOS-PHATE	2.06	309.0433	65063
2-hydroxyglutarate	1.47	149.0446	43
2-hydroxyglutarate+Na	1.55	171.0258
2-hydroxyglutarate-water	1.65	131.0337
2-Hydroxyphenylalanine;L-TYROSINE	3.34	182.0806	91482
3-METHYL-2-OXINDOLE	8.63	148.0753	150923
3-METHYLHISTAMINE	0.71	126.1024	69520
3-UREIDOPROPIONATE	1.23	133.0604	111
4-AMINOBUTANOATE (GABA);2-AMINO-2-METHYLPROPANOATE;3-AMINOISOBUTANOATE	0.8	104.0708	119
4-GUANIDINOBUTANOATE	1.61	146.0919	500
4-HYDROXYBENZOATE	7.24	139.0386	135
4-IMIDAZOLEACETIC ACID	0.93	127.0499	96215
5,6-DIHYDROURACIL	1.36	115.0502	649
5-AMINOLEVULINIC ACID	1.01	132.0653	137
5-AMINOLEVULINIC AC.D 4-HYDROXYPROLINE;trans-4-Hydroxy-L_Proline	0.74	132.0652	1375810
5-HYDROXYINDOLEACETATE	7.31	192.0685	1826
5-HYDROXY-L-TRYPTOPHAN_R1	6.81	221.0913	144
5-HYDROXY-L-TRYPTOPHAN_R2	6.63	221.0913	144
5-Hydroxymethyl-2-furaldehyde	0.72	127.0388	237332
5-Hydroxy-N-formylkynurenine	11.21	253.0811	440744
5-METHYLCYTOSINE HYDROCLORIDE	1.09	126.0662	65040
5-OXO-L-PROLINE;Pyroglutamic Acid	1.83	130.0497	74057405
6C-SUGAR ALCOHOL	0.73	205.0674
6-DEOXY-HEXOSE	0.79	187.0568	840
6-Quinolincarboxylic Acid	7.83	174.0544	6849
ALANINE/SARCOSINE	0.69	90.0553
ALDO/KETO-HEXOSE_R1	0.73	203.0519
ALDO/KETO-HEXOSE_R2	0.98	203.052
ALLANTOIN	0.81	159.0508	204
Allopurinol	5.99	137.0455	2094
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE;L-2-Aminoadipic Acid	0.88	162.0756
Anthranilate	8.63	120.0444	227
ASPARTATE	0.79	134.0445	5960
BETAINE	0.8	118.0862	247
BOC-D-Phenylalanine	11.5	166.0859	637610
BOC-L-Tyrosine_R1	10.07	182.0807
BOC-L-Tyrosine_R2	10.09	304.1144
Caffeine-D3	7.98	198.1058	13001298
CARNOSINE	0.74	227.113	439224
Cholic Acid_R1	11.22	426.32
Cholic Acid_R2	11.22	373.2725
Choline	0.83	104.1071	305
Citrate source fragment (+H and + NH3)	1.91	129.0184
Citrate source fragment (+NH3)	1.92	175.0234
Citrate+Na;CITRATE	1.92	215.0154
Citrate+NH3	1.92	210.0601
CITRULLINE	0.78	176.1024	9750
CREATINE	0.91	132.0765	586
Creatine-D3_R1	0.91	135.0953
Creatine-D3_R2	0.77	157.0788
CREATININE	0.93	114.0662	588
CYTIDINE_R1	1.62	244.0925	6175
CYTIDINE_R2	1.47	244.0926	6175
Decanoylcarnitine	11.67	316.247	10245190
DEOXYCARNITINE;BUTYROBETAINE	1.32	146.1172	72501181
Diphenylamine	13.74	170.0961	11487
DL-5-HYDROXYLYSINE	0.63	163.1072	1029
Dodecanoylcarnitine	12.8	344.2782	168381
D-Ribose;ALDOPENTOSE	0.82	173.0415	10975657
ERYTHRITOL	0.71	145.0492	222285
ETHYLMALONIC ACID	5.96	133.0494	11756
Formylkynurenine	10.75	237.0863	910
GLUCOSAMINE/MANNOSAMINE	0.75	180.086
Glutathione Disulfide	3.87	307.0822	65359
Glycerophosphocholine	0.77	258.109	71920
GLYCINE	0.69	76.0398	750
Glycoursodeoxycholic acid (G-UDCA)_R1	10.51	450.319
Glycoursodeoxycholic acid (G-UDCA)_R2	10.64	450.3196
Glycoursodeoxycholic acid (G-UDCA)_R3	10.57	414.2991
Glycyl-L-leucine	6.71	189.1228	92843
GUANIDINOACETATE	0.78	118.0613	763
GUANINE_R1	1.44	152.054	764
GUANINE_R2	1.78	152.054	764
GUANOSINE	6.12	284.0979	6802
Hippuric Acid_R1	7.98	180.0699	464
Hippuric Acid_R2	8.01	180.0647	464
Homocystine	1.03	269.0614	10100
Hydroxyhippuric acid	8.08	196.0379	10253
HYPOXANTHINE	2.03	137.0455	790
INOSINE	6	269.087	6021
Isobutyrylcarnitine;Butyrylcarnitine	7.5	232.1536	168380
ISOCITRIC ACID	1.26	215.019	1198
Isocytosine	1.58	112.0506	66950
Isovalerylcarnitine;Valerylcarnitine	8.15	246.1692	6426851
Kynurenic Acid	7.77	190.0494	3845
L-(+)-Lactic Acid	0.73	91.0392	612
L-ANSERINE	0.77	241.1285	112072
L-ARGININE	0.72	175.1184	6322
L-ASPARAGINE	0.73	133.0606	6267
L-CARNITINE	0.95	162.112	10917
L-CYSTEINE	0.73	122.027	5862
L-Cystine	0.73	241.0296	67678
L-GLUTAMINE	0.74	147.0759	5961
L-HISTIDINE	0.7	156.0763	6274
L-HOMOCYSTEINE THIOLACTONE	1.05	118.0321	134505
L-Isoleucine	2.2	132.1017	6306
L-KYNURENINE	6.36	209.0914	161166
LL-2,6-DIAMINOHEPTANEDIOATE	0.82	191.102	439283
L-LEUCINE	2.49	132.1017	857
L-Leucine 13C6	2.49	138.1217
L-Leucine-D10	2.46	142.1645	16213587
L-LYSINE	0.65	147.1123	5962
L-METHIONINE	1.42	150.0578	6137
L-Phenylalanine 13C6	6.13	172.1058
L-PROLINE	0.86	116.0706	145742
L-SERINE	0.72	106.05	5951
L-Tyrosine 13C6	3.34	188.1007
LysoPC (16:0)	13.61	496.3383	460602
LysoPC (16:1)	12.93	494.3226	24779461
LysoPC (18:0)	14.94	524.3693
LysoPC (18:1)	13.76	522.3541
LysoPC (22:6)	13.19	568.3375
LysoPE (18:0)_R1	14.58	482.3225
LysoPE (18:0)_R2	14.42	482.3227
LysoPE (18:1)	13.71	480.3072	9547071
LysoPE (20:4)	13.06	502.2914
LysoPE (22:6)	13.05	526.2912
Methionine Sulfoxide	0.78	166.0528	847
METHYL BETA-D-GALACTOSIDE	1.05	217.0679	94214
METHYL INDOLE-3-ACETATE	10.64	190.0857	74706
Myristoylcarnitine	14.02	372.3095	6426854
N(PAI)-METHYL-L-HISTIDINE	0.73	170.0918	64969
N1-Methyl-2-pyridone-5-carboxamide	5.12	153.0653	69698
N1-Methyl-4-pyridone-5-carboxamide	4.89	153.0653	440810
N-Acetyl-Arginine	1.61	217.1289	67427
N-ACETYL-DL-GLUTAMIC ACID	2.21	190.0705	185
N-ACETYL-L-ALANINE	2.23	154.0474	88064
N-ACETYL-L-ASPARTIC ACID_R1	1.49	176.0549	65065
N-ACETYL-L-ASPARTIC ACID_R2	1.66	176.0548	65065
N-ACETYLPUTRESCINE	1.12	131.1174	122356
N-ACETYLSEROTONIN	8.14	219.1111	903
N-ALPHA-ACETYL-L-LYSINE	1.07	189.1227	92907
N-BOC-L-Aspartic Acid_R1	8.6	134.0445
N-BOC-L-Aspartic Acid_R2	8.6	256.0782
N-BOC-L-tert-Leucine	10.97	132.1016	2734668
N-BOC-L-Tryptophan_R1	11.52	205.0966
N-BOC-L-Tryptophan_R2	11.52	327.1302
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	0.73	189.1591	440120
N-formyl-L-methionine	6.92	178.0527	439750
NICOTINAMIDE;NIACINAMIDE	1.62	123.0552	936
N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;L-GLUTAMIC AC.D O-Acetyl-L-Serine	0.77	148.06	22880
N-Methylnicotinamide	0.87	137.0705	64950
O-ACETYL-L-SERINE;N-ACETYL-DL-SERINE	1.07	148.0602	99478
Octanoylcarnitine	10.45	288.2159	11953814
ORNITHINE_R1	0.62	133.0968	6262
ORNITHINE_R2	0.8	133.0968	6262
PANTOLACTONE;2-HYDROXYPHENYLACETIC ACID	7.7	153.0536	439368
Pantothenic Acid	6.59	220.1169	6613
Phenylalanine	6.13	166.0859	6140
PHOSPHOCHOLINE	0.9	184.0715	1014
PIPECOLATE/L-PIPECOLIC ACID	1.21	130.0861	439227
Proprionylcarnitine	6.59	218.138	107738
PUTRESCINE	0.64	89.1077	1045
PYRIDOXAL	1.89	168.065	1050
PYRIDOXAMINE	0.68	191.0761	1052
QUINATE	0.89	215.0509	6508
RIBOFLAVIN	8.09	377.1445	493570
SEROTONIN	6.8	177.1017	5202
SEROTONIN-NH3	6.8	160.0753	5202
Source Fragment TRP	7.72	118.065
SPERMIDINE	0.57	146.1648	1102
SUCCINATE	2.31	141.0152	1110
TAURINE_R1	0.71	126.0219	1123
TAURINE_R2	0.81	126.0219	1123
Taurochenodesoxycholic acid (T-CDCA);Taurodeoxycholic Acid (T-DCA)_R1	10.69	500.3027
Taurochenodesoxycholic acid (T-CDCA);Taurodeoxycholic Acid (T-DCA)_R2	10.59	464.2818
Taurocholic acid (TCA)_R1	9.95	533.324
Taurocholic acid (TCA)_R2	9.95	498.287
Taurocholic acid (TCA)_R3	9.95	554.2442
Taurocholic acid (TCA)_R4	9.95	480.2764
Taurocholic acid (TCA);Taurocholic acid	9.94	516.2975
Taurodeoxycholic Acid (T-DCA);Taurochenodesoxycholic acid (T-CDCA)_R1	10.6	517.3292
Taurodeoxycholic Acid (T-DCA);Taurochenodesoxycholic acid (T-CDCA)_R2	10.66	538.2492
Tauroursodeoxycholic acid (T-UDCA)_R1	10.02	464.2816
Tauroursodeoxycholic acid (T-UDCA)_R2	10.13	482.2925
Tauroursodeoxycholic acid (T-UDCA)_R3	9.89	464.2815
THIAMINE	1.29	265.1109	1130
THIOPURINE S-METHYLETHER	7.2	167.0435	5778
THREONINE/HOMOSERINE	0.74	120.0653
Triethanolamine	0.78	150.112	7618
Tryptophan	7.7	205.0968	6305
Tryptophan-2,3,3-D3	7.7	208.1154
URACIL;Uracil	1.4	113.0346	1174
URATE	1.84	169.035	1175
URIDINE	2.81	267.0578	6029
URIDINE-5-MONOPHOSPHATE	1.21	325.0418	6030
UROCANATE	1.97	139.0496	736715
Xanthurenic Acid	7.53	206.0447	5699
METABOLITES_END
#END