#METABOLOMICS WORKBENCH BaiRui_20210410_071937_mwtab.txt DATATRACK_ID:2570 STUDY_ID:ST001784 ANALYSIS_ID:AN002895 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	May 11, 2021, 4:13 pm
#PROJECT
PR:PROJECT_TYPE                  	Original Research
PR:PROJECT_SUMMARY               	With the innovation of metabolite detection technology and the application of
PR:PROJECT_SUMMARY               	chemometrics in biomarker identification, metabolomics has been widely used to
PR:PROJECT_SUMMARY               	identify endogenous differential metabolites after drug poisoning. In this
PR:PROJECT_SUMMARY               	study, ultra-performance liquid chromatography-high resolution mass spectrometry
PR:PROJECT_SUMMARY               	(UPLC-HRMS) was combined with advanced chemometric approaches to identify
PR:PROJECT_SUMMARY               	differential metabolites that are associated with lethal chlorpromazine (CPZ)
PR:PROJECT_SUMMARY               	poisoning and associated perturbed metabolic pathways. Differential metabolite
PR:PROJECT_SUMMARY               	specificity and stability were assessed by comparing the CPZ samples to other
PR:PROJECT_SUMMARY               	antipsychotics, such as perphenazine (PER), clozapine (CLO) and olanzapine
PR:PROJECT_SUMMARY               	(OLA), that are associated with a high fatality frequency and by comparing them
PR:PROJECT_SUMMARY               	to non-drug related deaths (NDRDs) associated with hypoxia. The results
PR:PROJECT_SUMMARY               	implicated three candidate differential metabolites (acetyl-L-carnitine,
PR:PROJECT_SUMMARY               	propionyl-L-carnitine and succinic acid) with a high and relatively stable
PR:PROJECT_SUMMARY               	sensitivity (85.7–100%) following predictive analysis. Additionally, no
PR:PROJECT_SUMMARY               	differential metabolites were identified when comparing CPZ to PRE, OLA and CLO,
PR:PROJECT_SUMMARY               	but all of the drugs showed a similar pharmacodynamic receptor profile. Overall,
PR:PROJECT_SUMMARY               	this study provides a methodological and theoretical basis for biomarker
PR:PROJECT_SUMMARY               	identification in lethal CPZ poisoning (LCP) cases.
PR:INSTITUTE                     	new
PR:FIRST_NAME                    	rui
PR:ADDRESS                       	Hebei Province, Shijiazhuang 050018, P.R. China
PR:EMAIL                         	15822925144@163.com
PR:PHONE                         	18522889554
PR:PROJECT_TITLE                 	Examination of Candidate Differential Metabolites for Lethal Chlorpromazine
PR:PROJECT_TITLE                 	Poisoning Using a LC-MS-based Metabolomics Approach in Mice (part VI)
PR:LAST_NAME                     	Bai
#STUDY
ST:STUDY_TITLE                   	Validation of the classifying model by OLA and CLO therapy cases
ST:STUDY_SUMMARY                 	Examining the Identified Differential Metabolites (acetyl-L-carnitine,
ST:STUDY_SUMMARY                 	propionyl-L-carnitine and succinic acid) in Other Antipsychotics.
ST:INSTITUTE                     	Hebei medical university
ST:LAST_NAME                     	Bai
ST:FIRST_NAME                    	Rui
ST:ADDRESS                       	No.9 Tiyu North Street, Chang'an District
ST:EMAIL                         	15822925144@163.com
ST:STUDY_TYPE                    	original study
ST:PHONE                         	18522889554
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:AGE_OR_AGE_RANGE              	7-8 weeks
SU:GENDER                        	Male and female
SU:SPECIES_GROUP                 	Hsd:ICR(CD1) mice
#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           	-	L1	label:CLO or OLA therapy	RAW_FILE_NAME=L1
SUBJECT_SAMPLE_FACTORS           	-	L2	label:CLO or OLA therapy	RAW_FILE_NAME=L2
SUBJECT_SAMPLE_FACTORS           	-	L3	label:CLO or OLA therapy	RAW_FILE_NAME=L3
SUBJECT_SAMPLE_FACTORS           	-	L4	label:CLO or OLA therapy	RAW_FILE_NAME=L4
SUBJECT_SAMPLE_FACTORS           	-	L5	label:CLO or OLA therapy	RAW_FILE_NAME=L5
SUBJECT_SAMPLE_FACTORS           	-	L6	label:CLO or OLA therapy	RAW_FILE_NAME=L6
SUBJECT_SAMPLE_FACTORS           	-	L7	label:CLO or OLA therapy	RAW_FILE_NAME=L7
SUBJECT_SAMPLE_FACTORS           	-	L8	label:CLO or OLA therapy	RAW_FILE_NAME=L8
SUBJECT_SAMPLE_FACTORS           	-	L9	label:CLO or OLA therapy	RAW_FILE_NAME=L9
SUBJECT_SAMPLE_FACTORS           	-	L10	label:CLO or OLA therapy	RAW_FILE_NAME=L10
SUBJECT_SAMPLE_FACTORS           	-	O1	label:CLO or OLA therapy	RAW_FILE_NAME=O1
SUBJECT_SAMPLE_FACTORS           	-	O2	label:CLO or OLA therapy	RAW_FILE_NAME=O2
SUBJECT_SAMPLE_FACTORS           	-	O3	label:CLO or OLA therapy	RAW_FILE_NAME=O3
SUBJECT_SAMPLE_FACTORS           	-	O4	label:CLO or OLA therapy	RAW_FILE_NAME=O4
SUBJECT_SAMPLE_FACTORS           	-	O5	label:CLO or OLA therapy	RAW_FILE_NAME=O5
SUBJECT_SAMPLE_FACTORS           	-	O6	label:CLO or OLA therapy	RAW_FILE_NAME=O6
SUBJECT_SAMPLE_FACTORS           	-	O7	label:CLO or OLA therapy	RAW_FILE_NAME=O7
SUBJECT_SAMPLE_FACTORS           	-	O8	label:CLO or OLA therapy	RAW_FILE_NAME=O8
SUBJECT_SAMPLE_FACTORS           	-	O9	label:CLO or OLA therapy	RAW_FILE_NAME=O9
SUBJECT_SAMPLE_FACTORS           	-	O10	label:CLO or OLA therapy	RAW_FILE_NAME=O10
SUBJECT_SAMPLE_FACTORS           	-	T1	label:Control	RAW_FILE_NAME=T1
SUBJECT_SAMPLE_FACTORS           	-	T2	label:Control	RAW_FILE_NAME=T2
SUBJECT_SAMPLE_FACTORS           	-	T3	label:Control	RAW_FILE_NAME=T3
SUBJECT_SAMPLE_FACTORS           	-	T4	label:Control	RAW_FILE_NAME=T4
SUBJECT_SAMPLE_FACTORS           	-	T5	label:Control	RAW_FILE_NAME=T5
SUBJECT_SAMPLE_FACTORS           	-	T6	label:Control	RAW_FILE_NAME=T6
SUBJECT_SAMPLE_FACTORS           	-	T7	label:Control	RAW_FILE_NAME=T7
SUBJECT_SAMPLE_FACTORS           	-	T8	label:Control	RAW_FILE_NAME=T8
SUBJECT_SAMPLE_FACTORS           	-	T9	label:Control	RAW_FILE_NAME=T9
SUBJECT_SAMPLE_FACTORS           	-	T10	label:Control	RAW_FILE_NAME=T10
SUBJECT_SAMPLE_FACTORS           	-	T11	label:Control	RAW_FILE_NAME=T11
SUBJECT_SAMPLE_FACTORS           	-	T12	label:Control	RAW_FILE_NAME=T12
SUBJECT_SAMPLE_FACTORS           	-	T13	label:Control	RAW_FILE_NAME=T13
SUBJECT_SAMPLE_FACTORS           	-	T14	label:Control	RAW_FILE_NAME=T14
SUBJECT_SAMPLE_FACTORS           	-	T15	label:Control	RAW_FILE_NAME=T15
SUBJECT_SAMPLE_FACTORS           	-	T16	label:Control	RAW_FILE_NAME=T16
SUBJECT_SAMPLE_FACTORS           	-	T17	label:Control	RAW_FILE_NAME=T17
SUBJECT_SAMPLE_FACTORS           	-	T18	label:Control	RAW_FILE_NAME=T18
SUBJECT_SAMPLE_FACTORS           	-	T19	label:Control	RAW_FILE_NAME=T19
SUBJECT_SAMPLE_FACTORS           	-	T20	label:Control	RAW_FILE_NAME=T20
#COLLECTION
CO:COLLECTION_SUMMARY            	plasma were seperated
CO:COLLECTION_PROTOCOL_FILENAME  	process protocol.pdf
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	patients treated by Olanzapine or clozapine
TR:TREATMENT_PROTOCOL_FILENAME   	process protocol.pdf
TR:TREATMENT                     	drug
TR:TREATMENT_ROUTE               	oral
TR:TREATMENT_COMPOUND            	Olanzapine, clozapine
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	100 ul plasma was added to tubes with ice-cold methanol (Vsample: Vextraction =
SP:SAMPLEPREP_SUMMARY            	1:3). Each sample was then vortexed for 30 s, sonicated for 10 min in an
SP:SAMPLEPREP_SUMMARY            	ice-water bath, and incubated for 20 min at −20°C to allow protein
SP:SAMPLEPREP_SUMMARY            	precipitation. The mixtures were then centrifuged at 12,000 g for 10 min at
SP:SAMPLEPREP_SUMMARY            	4°C.After nitrogen BLOWING TREATEMENT, re-dissolved by mili-Q H2O.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACT_STORAGE               	On ice
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Separation was performed using a reverse-phase (C18) column (HSS T3 column; 2.1
CH:CHROMATOGRAPHY_SUMMARY        	mm × 100 mm, 1.8 μm; Waters), with a gradient elution of solution A (0.1%
CH:CHROMATOGRAPHY_SUMMARY        	formic acid in water) and solution B (acetonitrile) of 0.3 mL/min and an
CH:CHROMATOGRAPHY_SUMMARY        	injection volume of 5 μL. The elution gradient was set as follows: 0 min, 98%
CH:CHROMATOGRAPHY_SUMMARY        	A; 1 min, 98% A; 12 min, 2% A; 16 min, 2% A; 16.1 min, 98% A; and 20 min, 98% A.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um)
CH:FLOW_RATE                     	300ul/min
CH:COLUMN_TEMPERATURE            	40
CH:SOLVENT_A                     	0.1% formic acid
CH:SOLVENT_B                     	100% Acetonitrile
CH:ANALYTICAL_TIME               	20min
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	compound discovery 3.1
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	L1	L2	L3	L4	L5	L6	L7	L8	L9	L10	O1	O2	O3	O4	O5	O6	O7	O8	O9	O10	T1	T2	T3	T4	T5	T6	T7	T8	T9	T10	T11	T12	T13	T14	T15	T16	T17	T18	T19	T20
Factors	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:CLO or OLA therapy	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control	label:Control
Phenotype	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	CLO or OLA therapy	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control
L-Acetylcarnitine	44666.49056	143875338.2	182330831.2	1306574.561	15352116.18	67079.68602	389122632.1	5235450.335	42833.25378	1379078.123	4518804.331	2334693.722	184282088.6	2791172.412	6901047.103	1423846.929	2085389.281	3437562.419	61521812.43	306723550.6	289082227.8	457748555	15132480.53	9537469.065	545648652.6	15042811.41	10697989.62	6539342.214	8640110.719	4424027.955	18046295.73	3652896.183	2711434.328	419834180.5	6532065.025	12319945.07	72045147.94	73479991.45	303350676.7	8136701.812
Propionylcarnitine	54325.13934	27768848.82	18122282.66	203736.479	3577702.901	54330.20643	40496844.49	1002823.447	53182.04935	88629.00661	982024.7748	274829.3715	24214999.54	502287.4934	460704.8287	222881.7962	353143.2628	476046.509	7520663.134	63640566.22	23236515.02	14859329.05	558787.4915	310382.7394	25117723.53	771869.1094	950210.87	189823.2422	128500.5742	240907.4022	451633.8771	296014.9771	228967.4409	30389664.91	480198.9059	375341.4248	4657760.736	2538710.196	6902320.641	290705.2809
Succinic acid	427811.4717	1741978.476	1679083.243	540280.0336	266315.276	465075.1366	2505560.184	476468.3848	436662.9242	471019.7709	602014.5475	224774.6413	3491443.115	590959.8971	138123.8716	493077.7723	542831.6615	98037.79788	869547.6648	3707733.775	7030725.787	4025649.718	745752.2889	692205.7751	5646589.683	479678.6799	799905.2739	726828.9358	724557.352	648515.9208	672732.2227	905026.1322	554640.6848	4538148.348	675470.1437	596849.7095	52118788.52	37751696.43	3811236.608	587643.0043
Nabilone	101884.3246	38971170.97	11937092.45	117525.2075	309648.3884	118986.5703	4813248.356	456460.4022	112982.9028	114444.5724	119041.4796	198537.8184	18115212.95	482270.4279	118656.7275	111002.5439	105775.0876	553679.0936	1399326.266	726574.1771	2009627.959	16071231.9	160658.5265	866154.4491	444572.2999	135981.7357	135934.6175	130789.4125	127574.9995	127992.1009	124713.549	113605.2705	127209.9234	652767.3433	345922.1441	135589.4069	221920.0917	142958.4773	900503.6179	130662.0642
12,13-DiHODE	270497.3824	1839009.798	5378561.909	192294.1559	558998.49	284553.3991	2124543.41	332235.2314	320862.2625	123884.6201	241210.866	221991.0508	2212521.205	254041.5853	349386.6817	357457.0752	262362.6836	278997.0026	729766.956	2378744.88	3625035.184	4731477.541	419473.2485	410273.6956	2631673.254	428421.766	258830.4773	286904.9714	320535.888	492303.9334	372079.6805	251743.4543	315956.0817	6964622.985	327085.4475	364691.3689	301195.6619	418686.3107	4881894.498	225123.0656
9(S)-HPODE	68403.95616	4736002.513	8978380.723	312755.7452	650824.3139	436796.633	5888484.397	489032.4319	63340.83847	160046.7048	312957.6265	228285.3616	11633420.29	117953.2434	579795.5957	72537.16063	217402.2856	98582.59822	1952811.67	6417743.269	8741169.49	6145467.696	412674.2603	160475.4503	20772429.56	294863.6874	272911.5324	64384.85989	94485.11065	311552.0193	456150.5524	120485.3921	276717.4943	11667390.06	380849.8994	516738.2982	747152.8215	250175.5881	6236105.494	381809.9763
(Hydroxyethyl)methacrylate	2966442.477	160598594.1	35983657.27	1572382.774	3383895.147	122301.1583	55765686.67	4984883.815	2498279.189	596522.0038	3604635.031	3385168.701	6953653.872	3649262.308	7037366.016	444487.9422	160295.1748	2098124.164	24156024.41	5521152.938	6639677.728	9003388.887	1649049.969	373016.4894	6202229.158	3991731.006	3762329.193	3988059.32	1026896.734	4364632.697	5612053.935	531903.9528	3400194.471	7516966.542	1102072.504	3264114.061	617969.9385	3298544.679	49041305.74	2789636.339
11-HDA	87583.92936	3888472.346	4295634.373	161449.2746	258276.376	74121.28016	7087787.356	95749.9872	18522.86187	74356.99618	94978.02857	83709.82162	5276127.043	67673.94681	184557.135	93312.62417	25371.59653	93014.3144	1159409.766	6730509.186	12397180.04	4876968.231	274836.2158	261231.4939	40956283.64	102121.1393	144347.1992	98567.32505	70286.54758	144001.1622	327962.4841	56773.38938	404328.5959	21890107.65	272714.3211	328313.4475	397697.3043	131880.1335	24586192.46	188894.8585
(E)-10-Oxo-8-decenoic acid	24167.60156	422381.1188	299305.8348	21828.24605	39590.42966	17006.13321	853643.873	41774.86799	27529.3275	42135.93955	42785.60702	50818.14187	768318.2245	16429.64458	47269.42302	34247.42827	24712.86171	52036.17801	310781.509	1689994.297	2110616.662	410195.4001	67103.41816	100648.0888	7849660.098	18837.13256	22234.2059	21020.33696	15223.72816	42635.17121	112284.1563	18866.35222	22570.74409	4642570.072	40966.08613	34382.93768	44112.33438	48147.57498	740704.1531	58886.99027
12-Hydroxystearic acid	2658422.304	12910213.94	21705880.82	2460098.116	3720515.535	2981451.286	11864914.3	2787777.274	2464671.85	2515358.335	2953839.844	3318611.614	14842995.77	2873567.614	3020497.056	2527318.613	2376483.79	2911579.923	5284835.447	19847469.4	24080706.16	16788008.71	4384289.858	5230437.886	16525062.32	4071096.188	3641235.557	3362178.751	3593270.1	3838251.741	3933152.546	4247022.885	4357026.737	24893933.37	3604149.094	3663714.807	3761019.215	4127610.313	20468030.5	3043161.676
12-Hydroxydodecanoic acid	163928.587	157073.282	253015.3829	306554.7361	145194.4207	212435.1379	691117.0852	439032.3924	117631.0974	197474.2011	172007.1754	164842.126	348706.2954	147493.453	80161.51286	155580.9556	101524.6764	163366.069	253755.346	580233.9398	261909.7265	944089.1398	186910.5769	232250.0215	2383515.013	202832.1105	190464.1956	196678.9585	285569.5521	97747.41617	177499.9605	123383.2181	139380.3854	1366204.213	208197.1934	108098.7531	261887.3304	121002.675	1367752.74	195218.7567
16-Hydroxy hexadecanoic acid	288612.1449	10746013.93	11298724.56	615697.4048	703843.3848	722847.6358	8112503.192	814074.6412	287608.714	495636.1368	534229.1296	289442.8256	5944753.046	440377.318	646187.2794	644734.5896	478723.3568	444158.1631	1648227.136	13248738.83	11624950.88	9574768.752	348574.5727	943318.5314	11428613.99	544418.9213	559642.064	722382.2002	569625.6486	698050.4078	457451.1145	736087.4885	786298.7757	15941607.23	492995.64	402525.0882	803139.6807	588805.9154	10906008.54	441563.3055
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)	1751241.827	31298253.71	12462076.51	437373.5864	1006691.33	657180.3827	15051323.01	1005664.329	509376.4332	390978.6979	826703.5244	1006329.709	17475939.44	675103.4055	1634521.735	577209.9497	342161.9178	420476.8655	11522256.42	16575353.02	9474900.107	10941917.81	770891.7761	883729.8403	29059402.7	751877.5244	665720.8709	457299.8401	991453.3865	805653.9417	449605.1781	218036.7541	110252.7727	7292745.988	884868.6643	771449.8298	382484.3252	499551.0899	18735186.77	282950.0103
LysoPE(18:2(9Z,12Z)/0:0)	3320827.213	62211875.27	30230785.61	839010.6303	1025128.879	553627.2471	28423880.11	2481424.637	3116220.223	364693.6702	1839363.483	980514.7999	21093792.37	655658.6461	3649856.997	575717.2029	381528.2542	901782.3071	14959918.87	19032199.12	31958557.48	19324478.99	2353387.691	1759384.409	79418691.78	2247728.998	1027325.621	1090466.712	1276720.493	1955587.796	1397985.03	838869.6982	379911.7998	17221535.81	1847491.337	1254656.73	814656.8867	777887.6195	35679315.35	890103.1963
2,4,6-Octatriyn-1-ol	1142135.991	38183417.71	35004022.09	1177841.746	5480275.265	577920.1985	61016714.7	2225205.65	1017515.746	517279.2173	1257747.282	1005207.513	55458989.69	909159.5453	2074292.786	752346.8653	876376.778	1477226.731	16374783.17	75079718.37	71464296.57	57543026.36	2938571.193	2633881.736	77119398.74	2673070.821	1831706.352	1749218.79	1019604.812	1383679.421	3796731.529	1013025.253	685685.1545	59461094.18	1740131.901	1734025.116	7682571.378	8829711.919	38976575.84	1515555.745
2,5-Furandicarboxylic acid	288774.8209	1836684.362	1360233.365	285192.9447	318802.366	271686.437	1873825.904	265280.3311	284889.8	278510.408	296921.9405	279567.2892	1271510.849	273158.8427	271178.3454	270601.9567	301032.7636	278484.1679	351761.3068	2832946.907	644631.6658	543317.1586	292874.4658	293875.3655	488023242.3	289893.6946	297387.8008	11884609.09	10527847.51	298805.1014	296342.5025	302696.8833	290843.3726	2511701.134	295508.6642	280035.3505	373306.9224	400045.5402	533712586	282159.0259
2-Aminoacetophenone	990198.3378	32938868.76	29274393.39	933969.6103	4814658.115	510144.8813	52467358.85	1856537.91	916179.8832	450970.9275	1183096.514	847472.0125	46732825.45	685150.9799	1671997.909	673357.7672	749772.9535	1145432.138	13835596.74	64361588.55	61662317.65	48553932.36	2490926.284	2199457.151	65678910.63	2236313.942	1485356	1449324.056	788666.0406	1143674.399	3194516.689	804118.3318	578450.7786	50500823.34	1355567.231	1402023.177	6636661.581	7738635.641	33246160.16	1152789.013
2-Furoic acid	190718.7417	19322577.67	18326424.83	43774.24868	157650.2214	44141.88618	25577350.91	136973.6646	116073.312	154372.2691	152126.1805	159003.7636	18083176.67	172815.5412	172140.8131	114772.8039	118288.8664	55051.38843	1342295.86	23327301.57	1812289.826	1367107.396	207400.6103	158405.7025	858017099.4	62187.60778	177125.296	33229352.77	26005627.76	159236.3505	190380.2975	173300.7876	156210.629	29385490.84	46184.20993	128337.1831	166761.5467	182777.2775	845620648.1	147673.7573
4-Acetoxy-2-hexyltetrahydrofuran	107701.0005	227216.1102	841386.209	32358.13785	51544.58127	25184.5184	714035.1854	84823.91841	92424.93724	126069.8775	80310.5854	86226.46414	224665.4622	89474.85027	113756.7207	79624.45996	117905.2109	85441.60508	272137.9515	1991076.057	427132.4366	1336669.817	77283.42819	114449.8747	5545638.143	34813.95989	67884.18635	116244.9886	181162.4559	123860.1299	93632.56656	26767.21807	92056.26489	5150917.494	77832.07714	145183.8619	119904.9844	166415.2732	3574510.952	134693.373
2-Hydroxycaproic acid	1860693.935	11510631.86	6983061.554	1865736.512	586987.666	1702859.72	12865498.09	509139.6968	1684781.373	1784084.823	2282766.822	2086231.434	18528608.18	2258254.842	527492.8719	582216.334	529325.7925	71884.83158	1640247.503	9423867.539	9903791.88	26135597.47	969614.7679	3199755.024	28720701.17	1528641.059	1106011.859	594319.5498	2585061.44	313030.0304	889141.6748	407848.5261	2390841.974	9069697.912	2435036.097	732838.872	468858.4806	1030940.509	15289847.09	588032.2296
2-Hydroxyvaleric acid	349902.4855	51392441.95	21395427.76	510141.6074	1151185.435	663713.1089	44627411.77	2622062.093	305133.208	350927.3897	651274.8861	632970.319	69507303.74	425284.8801	2413697.128	608624.5807	1186612.711	734666.4963	7240235.906	56303157.45	37088405.78	231696557	2940626.873	1168860.412	57350070.93	4666715.293	2427886.284	1017627.505	545425.2075	1012603.5	1813052.203	776373.1847	369497.57	27723610.86	1043213.043	1825763.263	456309.2034	2174758.051	72544412.01	746835.6918
3, 5-Tetradecadiencarnitine	72397.00494	694812.7121	2474695.619	68543.66107	68454.064	59353.39004	3782050.967	59651.53505	62519.31739	59056.57752	65977.38525	61419.8631	358503.9459	60324.29287	68709.87541	66575.97339	59230.18952	63541.6617	551302.3274	1524888.004	1015068.658	3014434.971	64333.96564	300884.0253	15780809.92	67602.46786	173493.585	66697.03719	593027.234	71684.72277	72147.87337	72913.31372	68752.93152	6882027.079	180673.5356	345209.3237	90170.59238	290642.6029	3779147.243	213611.7584
3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid	12236.34749	324482.0001	1300423.268	12796.7158	38816.98761	15465.61948	188367.2536	12684.33379	11836.46954	11786.68784	179055.4527	13163.90203	776844.6632	12347.00054	100310.1748	12235.00445	12370.5119	17764.29396	59744.99536	197414.6913	16177389.85	955326.8545	768832.1421	44604.34875	3958420.494	730367.8632	68686.01793	309708.0299	44367.32718	109653.5781	119610.5438	29048.94695	15844.59632	1846714.262	186036.8307	54819.42906	41509.39552	216040.1617	3272170.988	58269.27143
3-Hydroxybutyric acid	503941.5385	564346.4773	3073911.664	549311.7041	134394.0536	252590.3945	1480351.837	119068.0909	407154.9023	438073.5837	733559.6158	667798.6211	1407762.88	610017.048	216884.9595	618039.7276	72131.46625	557313.1988	796508.3707	1454214.665	2273903.069	6700817.224	217000.0928	1176937.883	16754433.88	1392357.984	179646.1066	871396.0649	186980.4398	925347.1141	614960.0084	85916.0753	658411.1076	14520910.3	124046.0084	218122.3097	938077.8565	1038591.217	29927441.17	702904.1497
Indoxyl sulfate	92126.71849	11402846.74	32195968.38	176288.339	7444290.41	189219.4845	16822339.02	663386.6565	90756.0167	90605.72633	91559.95327	925030.7595	16050178.66	664881.7653	959988.5583	184298.7049	478624.6023	1133481.046	8194846.424	56035721.15	10339298.37	47547580.77	579432.6701	106726.7207	19266927.81	200396.4279	747141.8078	210437.2168	102610.9019	466895.4309	103337.93	98344.75748	299332.3613	49431138.84	318285.6648	97974.31585	909340.578	944741.6153	11285231.73	640106.8328
4-Methylsulfolene	206292.9745	55000809.53	70395417.02	1047262.717	6170430.322	906893.1259	123851003.6	3296311.298	126315.3204	1059705.818	2241062.669	1541618.041	83829406.32	841947.202	3283504.136	498485.2961	1130820.472	2563874.84	17353888.37	80320580.76	155327502.7	128497385.4	2905196.271	4102216.825	143284386.7	2712673.294	2996445.772	2502921.754	2355996.133	2435639.09	4038221.631	2180162.403	1150292.327	76628278.92	2842366.921	3100417.772	24779681.28	27839380.49	77311042.62	1911740.958
D-Phenyllactic acid	31664.31541	1823525.613	1834068.893	73041.55436	183156.9837	32959.98674	3119262.533	169819.7542	51575.37167	86075.90338	83928.74047	72491.70934	3122286.629	67766.95514	181722.3498	116941.92	112353.8355	57934.87054	493265.3015	3093493.521	4714027.398	5620802.867	131709.4132	117384.0321	5900492.012	188557.9927	159390.8499	142753.0611	76501.18799	169809.5327	108509.9111	73396.16458	138996.5016	3056256.529	53312.54974	97903.52254	139976.4911	139722.6085	2934591.869	88771.22918
4-Hydroxybutyric acid	655813.6645	7230168.495	9629192.218	682718.5652	407847.2287	713474.8561	12032909.09	585888.6009	544153.9709	625636.185	199756.0948	141471.0174	12726079.8	115614.9006	922728.3269	788374.4603	347445.1168	244496.9203	2146183.478	14128217.78	27998438.86	94565215.54	4765780.932	762802.8741	33060963.59	4237578.25	1244063.934	220647.1989	782955.8141	437048.5195	1218125.625	843975.0825	145561.2958	38731180.07	613318.8906	737927.3614	987926.083	460114.1516	36752258.75	1166009.012
4-Nitroaniline	353562.202	1138316.68	1888275.963	869617.8813	858880.2298	784244.7718	2016941.194	849936.8286	893564.4051	731823.2658	882127.343	830180.1268	1584929.008	917201.4589	697518.1229	619749.165	753330.2197	779622.446	1074310.274	1432687.211	19714355.52	1499147.273	971886.1986	1077561.221	5112168.287	800484.1041	7142002.057	1148883.433	1087296.259	794241.3072	864406.7314	938298.2626	265812.356	657463.8986	794012.6998	366419.1234	317563.1562	700871.2262	2899985.376	873514.9461
4-Hydroxybenzenesulfonic acid	93452.63124	29866624.47	43212970.82	361696.1128	45847814.06	410777.1825	28418438.05	703933.1645	91854.60996	1922090.719	257594.4686	475842.4171	30961627.73	898689.2899	1003431.24	745602.2182	117870.769	259433.7577	3250164.97	65573009.91	35090573.84	105926310.7	2873642.618	931746.7997	26329522.27	828191.7225	802418.7967	727321.3311	257335.2594	931409.0224	361097.4695	97197.22608	871136.9741	33663326.88	1206428.98	124233.2249	910930.6716	2041089.415	20418069.58	3124127.321
5-Amino-6-ribitylamino uracil	366697.5536	935009.3199	1183723.507	366568.9021	375323.6773	374710.9158	1177379.932	383904.5061	368281.7866	353059.9342	366116.5834	377063.348	1021837.719	378758.9088	373058.177	378183.3498	399636.4335	387725.8302	575624.0006	866142.458	448864.6914	426664.2402	389334.3068	402273.051	1540748.054	474408.0015	416155.8949	427714.1411	420198.0782	366630.7651	406013.8492	396218.6689	380520.296	1124335.251	400276.2248	380389.1753	402084.5335	462060.7135	276390743.7	378415.6818
5-Hydroxy-2-furoic acid	275364.7608	3407366.065	3858701.815	271949.2189	303997.8935	260398.6946	3972459.083	268277.0503	271660.1516	265577.0044	283133.5463	288744.5665	3597565.321	260473.9538	272384.2197	258035.8039	287053.4719	265551.9828	921541.4571	5334667.15	1976190.214	1623999.68	319728.3796	363067.2837	887243915.4	305944.6091	283577.773	22834287.55	20313794.45	284929.2574	282581.0161	297764.674	301567.32	6922172.988	281785.8994	267031.1319	355971.3796	381468.3154	962845555.8	273806.8066
2-Methyl-5-nitroaniline	105290.1725	4355587.745	2023784.754	257985.5894	225994.3169	66072.5509	4798771.952	150544.4983	85817.10011	93355.88624	103100.1303	90545.47186	4651869.951	197102.0012	229903.4853	97229.12143	288516.8891	297470.0889	2348943.163	7363983.755	11211349.97	1349584.819	353111.8991	235524.1557	2137885.328	122088.5264	382956.8742	234805.1304	231236.1288	241942.3409	367261.1382	254035.7577	251869.145	7708752.835	229258.4277	199123.8351	439612.7914	144449.0746	1943860.717	263083.8149
8-Hydroxyoctanoate	68397.15309	222707.0977	411318.7835	110195.8888	204609.4352	154128.2652	831699.0809	144474.6348	128608.8714	156638.3418	128340.031	138945.497	550092.5733	150235.4814	143407.1327	120434.2391	94866.58711	144136.2416	464769.1305	1397440.235	1156462.028	1005428.324	82536.04988	133407.0077	4126936.544	65780.20891	155860.5534	165327.3528	129602.0342	78643.88879	151716.5839	121243.2205	120416.7219	2561809.001	118746.0907	206416.3816	238794.8498	293546.5286	1419400.811	186351.5678
(9S,10S)-9,10-dihydroxyoctadecanoate	369645.4554	663892.9654	945395.1453	276751.1672	362405.4494	299600.1358	686795.8055	377830.4	407764.5564	296468.4383	309955.4369	291891.9833	602839.6441	477333.6681	302855.2207	324485.6277	402489.0365	333895.8379	522993.992	818259.4921	844355.8594	754660.2251	310701.3522	382338.3217	3638811.854	301324.9691	397276.7708	485858.1745	625266.8521	300338.8462	373101.9729	291419.2449	377092.1984	1227664.572	358602.8164	411085.3757	344064.2934	396552.9186	1201160.839	318873.3124
9,12-Hexadecadienoylcarnitine	315865.6068	313009.1046	356970.3906	347726.9932	285331.3162	390984.0024	312623.1597	365010.9693	422586.0392	391649.2451	360924.5208	302309.9703	314738.4721	295272.4226	388906.6671	365381.8877	366324.2387	336154.1382	376109.8967	309479.7971	345533.334	303979.9888	377811.8891	374299.5769	27579113.97	420198.185	436726.2604	318568.4505	394081.124	304400.0179	316718.4461	337138.8784	378106.6611	326275.9242	288855.907	348754.9371	378136.8582	399928.8414	844396.0794	313193.1036
9-Decenoylcarnitine	118996.2549	4262694.387	12060594.38	103673.3394	314620.33	103991.7431	16164987.21	105805.4709	98700.60509	107695.4306	109316.6316	114239.8773	4801192.659	110038.5088	233014.1779	107122.2118	262602.0706	96894.18552	2431508.413	18377433.75	10137143.86	9499749.963	649242.4192	1536552.224	111937441	415160.9419	570172.2487	422657.0531	811085.0939	129222.822	231697.9112	125171.3159	113208.6604	37681891.85	841294.4636	888330.8664	281149.4268	693574.0165	10786572.63	490090.5836
Acetaminophen glucuronide	195005.8235	223623.1983	233470.8609	200528.6235	199009.9205	189520.4501	238204.8601	198329.9855	199202.9223	191333.9098	192797.2642	190656.5273	237982.845	194030.7408	202263.2223	199942.1109	198334.7916	186551.7762	194541.521	221538.1617	215438.1808	214674.2554	210070.2068	195204.9303	227299.7945	208353.3374	204277.8456	211219.0367	206995.3671	220252.1455	236660.9694	199481.0811	206873.6025	266916.1592	211843.5082	205827.3199	207377.2854	29638508.44	362072.4349	196142.3576
1-Aminocyclopropanecarboxylic acid	860186.7867	5652531.749	5905775.975	594710.7379	1457762.208	334524.6209	6165969.072	1127846.07	962727.3628	1127218.392	807972.21	1393691.382	6069191.147	1206690.873	1129316.721	1158054.401	661656.3824	1210478.996	3361832.314	5166185.8	8493818.348	5106430.032	857012.786	1253535.791	4670796.192	1209258.548	1059989.673	1451195.959	693979.0093	707638.1853	786699.016	1198606.444	954425.6889	4629731.076	1186467.891	693074.1232	12410911.73	12554840.36	2185972.303	986507.9156
3-(7-Oxo-1-aza-4-oxabicyclo(3.2.0)hept-3-yl	20311.98479	82443.68431	99625.22215	19499.26282	22531.9443	19487.83164	98343.09271	21911.88514	18637.88443	19994.18558	20454.41037	20487.71782	93476.97926	19759.49488	21830.65936	20530.31387	20288.53916	18646.87136	37024.89575	85179.25277	102157.9861	44841.05111	22466.12894	21687.53068	29007.44041	23559.43686	20666.50021	21112.27384	21648.18147	20540.24362	20921.35978	20852.73422	20943.27282	92721.5781	18744.07368	20318.36679	66489.586	65385.59645	6119358.525	20166.75721
Octadecanamide	236543.6139	369554.5655	380248.6807	251661.1137	317679.9755	236137.6619	651139.6622	217509.2074	318627.8846	306227.2485	294853.1651	238882.8408	672525.0085	286203.2677	241142.9124	173116.9139	190246.4392	274304.9299	282768.8701	310956.5821	2374951.102	2282816.934	303537.1663	509503.8756	2402717.072	215041.108	302436.6614	338648.4805	257044.0672	391808.0237	274636.4366	391667.2066	427049.0675	3640042.764	368109.6951	300379.9467	329989.6303	386865.8017	801098.9993	234751.0614
5-Aminolevulinic acid	398319.6097	25264770.57	34685392.26	1366239.563	2393095.689	1596709.142	26292464.57	1681459.612	388976.6173	1660165.278	2213016.704	2617278.323	36426676.23	1764334.865	1917287.321	1934786.664	1583919.911	1749126.019	4816805.005	21488800.57	4260058.488	5331773.99	2523444.85	2764853.667	3353724.128	2421194.925	2146965.896	2541818.121	403235.2028	2396261.585	2177595.494	2335142.004	2184107.369	88817443.98	2096039.318	2550779.238	2201460.291	2226842.091	2782401.94	2200686.789
Arabinosylhypoxanthine	352367.1832	593200.9475	625451.9018	351214.9667	340429.7473	326090.8154	659366.2076	344425.9094	335922.7695	316785.933	341560.8306	328649.9619	596739.0689	315508.3756	337902.117	337723.0088	355160.1362	340447.6681	400519.8996	536130.8774	104404136.8	255435703.4	12963751.22	2222691.215	5493920.349	359131.0792	17591018.19	350730.6669	352920.1955	2460053.72	3000221.897	451760.1705	857941.6972	15980349.99	1000249.641	487270.1477	721706.3936	1823499.422	9937250.557	4076529.496
Aripiprazole	63301.11104	93926.12233	140260.9655	242486.2403	63490.93214	59852.06758	3690916.056	58200.55836	63891.54527	54082.54677	72452.60675	61474.18916	111578.2068	72925.95062	72641.55716	70644.6768	68356.48424	65173.99465	68996.80138	87018.90973	247247.4754	119559.115	75111.13212	76274.39698	100583.9455	74498.67797	79794.12796	76038.40574	75460.99219	78358.45577	75818.82971	70124.16092	72288.87957	113192.5603	70649.00809	75637.49668	72719.92811	78083.28333	121993.6504	66619.56819
Azatadine	89397.41759	99911.68916	120828.124	77885.88662	81130.55212	78125.09135	104182.6096	79487.67696	74150.05808	80907.53269	82125.48017	85824.12971	106316.1331	82667.79934	71283.02183	80476.89494	79467.97157	72792.96289	79608.8758	111946.5341	4212240.094	128814.505	90822.95944	100009.9864	141164.7394	85832.33939	1783902.734	89401.29725	102768.7269	97080.25343	88005.18649	94036.50902	85049.41523	141804.5429	86042.94482	96524.50438	88696.33799	91550.99166	146420.5167	87858.6732
Albendazole	99208.35116	10684373.11	11681930.83	93484.34491	234834.0092	268033.8929	16609131.62	98807.1223	57782.42859	61524.05533	48774.80656	65269.77756	2985674.851	50901.03655	121050.9742	55105.46311	56256.41345	63556.55077	2341803.223	5863550.697	11265475.42	10028271.24	71613.87985	555607.3212	8530583.858	144307.519	314428.2676	50771.85073	323424.7059	164559.2839	65086.24742	47980.24372	57554.66978	7612049.004	169723.7998	170694.9629	66168.70458	48177.91032	9420933.695	78507.61234
Benzoic acid	2156163.781	13849355.29	11925926.19	2209001.786	1709236.182	213987.0272	19380671.44	723779.8882	1981978.613	2166259.58	2652209.722	2308082.577	21892279.26	2586116.24	1001332.834	2458370.146	2607535.756	844959.8583	6471119.91	25227105.84	24657921.69	23370380.47	601017.5837	4194634.52	29175074.24	660951.8786	607345.9052	798639.7281	252373.2401	3668365.19	965207.4062	3395103.807	3114510.69	20014858.4	561247.2105	3265604.794	2092546.978	2111964.157	13533902.51	583852.2433
Berberine	17041.11904	20675.94503	7439941.807	16007.2676	17229.69806	14757.40955	20589.96856	15713.0348	15795.28946	15267.21722	16758.28638	16747.42344	7161399.664	15546.55425	16209.4125	16333.53232	15698.21296	15625.43517	16996.65953	23055.97804	28078.92328	28403.70885	19750.23527	18650.32822	23950.65376	18757.6444	18810.65422	17259.53579	17360.74123	18156.33994	17833.87372	17059.64828	17675.32365	35727.41314	16168.66557	17267.66206	17186.63522	17121.24397	24882.47521	17054.0988
Betaine	48527777.01	672556538	1072569502	196197628.9	316150037.7	150766492.8	1044106709	289032443.8	53058141.64	158357236.5	247609468.5	183552016.4	1307094296	170557380	245987838.1	113291685.7	189747842.1	231920691.6	578878522.6	654846799.2	739187282.1	602084840.2	206750584.6	241555750	376264629.1	211838998.6	271513818.6	206065379.2	171462872.5	187420596.6	207940670.4	165951973.7	161078372.1	775720318.4	197414631.8	268987310.5	152007150.6	198204340	557652594	188916824.9
Caffeine	283742.7657	310850.8708	342110.3402	315655.4479	443997.4797	329246.6592	296477.7435	338903.9818	331614.8977	99316.3751	552137.6577	355814.4081	206299.2377	411130.5664	401366.7168	414034.3128	324986.6355	353531.2161	155505.9641	421889.4308	56528959.9	48211023.71	527223.2316	542371.833	46070207.43	624101.4938	489192.3212	177139.4391	180221.0985	587058.0377	449253.3936	571251.639	854690.4153	202427248.1	490499.7548	376303.8128	146420.4515	11163040.52	546495.2301	259326.4798
Chenodeoxycholic acid	163672.3856	108525030.8	36635871.13	80622.90876	1049968.713	34344.53375	13692455.27	715837.4776	33439.56	32827.8545	125778.2989	277227.175	38086578.07	1283149.6	113933.1074	40497.68535	34454.34441	657203.938	3098902.764	1210776.039	4631939.589	17050450.24	137896.0207	1154195.751	2938209.42	44376.85906	204111.8688	106683.4847	155429.5796	33431.76235	50168.47265	97831.12984	136398.9855	7415332.369	522916.7296	32053.22739	122110.4003	94670.8364	2264147.605	585318.249
Cholic acid	74986.23514	48796558.16	18352887.89	36043.50824	463242.6208	30492.11754	5419073.297	486051.4942	29002.86959	32118.21178	106225.9702	237466.2427	31660627.31	585563.089	81146.11844	29557.13133	29259.75476	676650.0565	2468835.541	779141.9554	2930068.483	23760002.55	120596.5709	1261770.549	494658.1332	41396.04397	59316.84883	96949.14436	96260.58801	34850.81326	32801.05219	31195.79097	28222.87914	1399806.45	555413.3301	31262.07496	194388.5616	57734.44449	1209731.466	36104.64885
cis-4-Hydroxycyclohexylacetic acid	343890.4884	310551.989	589098.8202	387380.7209	375129.4175	421644.4527	1792837.73	391740.2968	399827.3195	379639.1412	390419.3559	74929.49448	292088.2563	409148.3987	408778.4995	434367.5518	392860.3331	385742.0435	495744.6694	979806.127	7614631.579	1535397.269	78117.87896	558997.542	21942796.22	459522.5089	509628.3657	523210.5693	478638.4812	569295.0413	528246.3045	549455.1316	401444.161	3080745.92	535876.38	577255.0397	370205.3154	70547.62637	1398427.358	466737.7605
cis-Aconitic acid	81767.49045	4988999.308	4726517.84	86928.13625	94771.56433	82513.59785	7960243.053	89825.02708	77775.34225	81545.67512	90393.3278	84664.27305	9700089.227	81385.4653	92317.24996	80674.84306	80211.01747	85987.42989	476157.3502	10725345.86	265875.3298	305048.6081	96407.78297	91324.47051	70429548.09	105624.5975	89606.53625	910680.5892	1074325.838	89245.67997	88885.98531	92658.53743	87724.65156	24749446.3	88718.37406	91356.55676	104359.4806	95069.48337	7958432.928	82195.14212
Citraconic acid	254582.6847	20683739.03	20401094.67	500523.3784	648168.3885	506495.1295	28395615.29	558580.2522	543095.4392	632238.363	628553.7258	712955.4742	19495441.37	575246.3837	269487.6263	626202.7332	627491.0864	460372.7541	1704482.122	24889511.09	2533713.054	1842795.916	694721.0718	703139.3919	939903990.3	620764.5777	722786.4451	35797287.69	28364922.45	697046.3223	608716.7235	748566.5729	649389.6107	31561629.07	604900.563	695975.4886	581087.644	703303.102	925696400.4	605854.4117
Citric acid	1173492.876	529622248.1	602934461.2	1162632.87	8222153.063	1110142.498	755146380.3	2592084.877	1163040.926	1136049.803	2087120.127	3155310.275	649912913.4	1116368.904	3759253.035	1192899.892	1511904.191	1151063.255	50334764.15	659803027.5	70430974.81	54104981.52	3053792.983	1203389.127	28200597050	5721034.666	1949709.323	993433228.6	762287465.2	1217849.084	1408246.269	1237310.834	1189601.608	873233639.6	1207652.029	2698919.88	2331890.485	2089818.674	28874251423	2250267.169
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid	12968.83315	1176150.693	4585965.423	13897.29557	84291.05809	114590.2723	436875.162	13984.65076	12468.18758	26908.9431	41734.07466	42741.07264	3123929.447	39960.73987	181395.7734	18204.94124	11841.59577	48182.2815	129244.799	2181873.563	38164210.75	9028158.965	4355658.898	326351.3864	7420802.26	2606450.922	331561.8612	688171.7763	116420.6264	279098.4243	292069.2975	42194.0701	100383.8574	12081751.23	496198.9899	40323.36987	260465.3211	692294.4676	5319191.214	218920.4897
Cotinine	55110.74699	130696.2109	196586.5985	56187.61012	59869.05997	55850.71717	6940713.027	59362.68932	55475.67881	55861.29054	54332.36343	87517.04669	146562.8671	54590.57526	160751.4998	54806.31687	57119.62166	57952.38679	75197.61297	143789.2084	43954024.77	71120507.11	58923.52487	58945.3768	30580704.6	59048.05633	1244919.954	201012.9498	204138.1259	687405.6543	72995.84037	925829.2528	56798.73179	944048.354	446120.7292	163353.7827	302331.5466	444451.0625	121091146	727621.0701
Creatine	657336.1554	58295635.44	76129735.77	1825262.603	17418773.32	4325349.168	51714968.63	22473535.69	611673.4236	2848738.584	4698962.713	10165673.55	70263492.51	1793662.28	27775003.74	1409316.411	11660602.58	12399951.94	29565923.27	93761495.64	153694358.2	86038772.93	43570421.66	11821635.68	52232683.08	50025443.83	16325490.36	21177272.21	5780748.282	16005636.9	15325432.41	50887625.76	4020600.966	70208662.86	7159243.875	10162044.63	930670736.9	559292554.9	34035554.23	13227598.31
Creatinine	728286.1754	214941088.9	146889846.3	12683309.98	70164620.65	10237378.01	208159627.4	26873913.51	841892.2135	8836975.422	15267360.51	20511193.47	177805148.3	12800372.39	43624699.24	6712485.9	9703637.502	14050347.82	80302600.99	219088072.8	194326807.4	262592385.4	36773730.46	33249880.18	116901242.5	33340866.87	36620532.37	17403701.58	16346598.13	18639132.76	35050776.16	12135865.7	9259060.335	168699259.4	22599402.4	18086699.59	25956264.32	24086337.27	198886425.7	23117591.81
Cyproheptadine	76989.74627	236813.3084	138371.1178	69673.15939	74075.657	95657.61148	150700.5676	74170.30488	63977.07749	73869.00218	75497.55962	71808.90035	153645.0753	69107.70102	377203.8463	114557.4675	207172.5928	417057.159	145267.484	191935.6362	12107831.47	154250.3845	319906.7876	307998.5059	471083.7989	173169.7564	7973935.668	117225.8077	881018.8845	76792.49997	95780.64207	74245.92492	73687.13593	780198.4576	84391.79048	77185.50094	75010.07932	79037.19254	165672.3915	72460.18626
D-Glutamine	1433149.434	436206042.8	383342271.3	42321920.9	130226604	25879705.89	482278842.8	87630135.14	1077943.83	38144358.73	50871306.03	66108514.22	546944397.3	33667049.44	84550250.38	20191384.35	36956119.54	56335010.54	284918447.4	534750523	523624883.1	350656402.3	59210105.71	91686033.53	334597827.1	101575732.4	76982781.91	50993656.99	32627726.37	59832726.27	61110282.56	54734556.07	25503154.87	432481219.6	54563695.12	69631920.32	553424917.4	477163276.2	254001754.3	49578160.82
D-Galactose	339434.9382	34983622.47	19691616.9	18399034.65	60056469.44	10529790.71	21766852.1	29671120.88	319245.2125	11035713.97	15340680.45	22248090.85	19275808.43	10615537.3	27693498.78	8909024.288	22377034.15	25200318.09	73715101.46	29476874.06	14443623.48	18954682.99	15158757.36	27634248.47	107096.1322	16483439.24	20104884.79	459108.6657	1948809.811	14428495.27	38414521.73	11863163.41	9276829.006	18978515.87	16070584.27	10041040.81	14385328.64	10664954.05	11001388.5	14895416.63
D-Malate	26138.7267	7070731.157	13637597.81	84831.33891	248312.1083	35960.53957	41858576.99	191346.4617	33313.79636	76361.39038	166523.2163	149477.9882	18765546.6	101592.1809	288802.9757	59442.32151	157741.8195	126682.1609	948252.6076	22438818.64	14596270.58	5254309.016	224146.8746	185751.0346	26465499.34	1043691.88	526428.1838	721855.3954	448558.0598	123929.6122	266221.1517	350863.116	67693.73935	18541405.43	283750.8543	207596.4452	16298304.1	8152187.99	15452379.58	159062.7686
D-Mannose	583264.9931	47299704.86	29968348.82	22704925.26	83998624.09	14093167.85	40367954.11	43116704.8	530751.3087	14866927.51	22697847.51	26234722.51	56006874.29	13726852.21	35641262.56	10534302.92	27854655.37	34052453.49	98682931.03	59091727.88	39104489.1	33451602.82	21668861.65	37353277.77	3455622.511	23167414.9	28014048.85	407164.4745	2800546.563	20634453.39	53565315.03	15211881.8	12398126.37	31586350.51	22231532.1	13918179.37	6463426.476	2953118.881	16497285.79	20543552.46
D-Proline	618330.2098	463740321.4	218509470.3	66365364.06	64335618.47	13128216.3	508165235.4	106761338.9	1404662.601	22776420.91	120885620.8	68183506.89	352169783.2	33229319.41	71886451.1	22940984.08	43515548.78	76966387.92	193078551.9	301004847.9	336282280.3	272564279	27443398.03	61947942.14	271673489.4	38489537.56	55034957.61	48457798.99	16076398.94	38864340.88	43475565.48	24733717.1	13254572.33	209319342.4	70143292.35	32382120.99	86412343.89	90738239.68	154170791.7	23316811.52
D-Tryptophan	179336.7992	355490372.1	270267737.5	6093651.581	20514413.58	4255944.732	389287214.3	10945431.47	171699.5244	3993783.148	5507504.775	7002198.488	319938749.9	5322113.15	14917643.52	4200710.38	7970970.482	8890685.277	52628738.09	295322848.7	491147163.3	402213538.8	23605341.74	13253626.35	288114849.3	16078312.13	12159825.38	11582727.07	5565649.149	8862494.462	12448298.27	5658426.126	4047006.494	246722845.4	9470785.38	6788086.36	14146810.84	17736189.91	248543974.4	7189373.891
Dambonitol	15034.72832	3595576.231	5592145.723	40364.69035	121008.1173	14224.5399	2918047.406	32226.6876	16750.85578	44797.90807	46730.75592	24544.46644	2514063.583	14625.20881	71706.58586	17959.11295	72384.7932	47936.77609	833698.2877	1633295.627	1867794.493	2533499.916	20660.64925	148769.4364	948553.8519	57466.02242	81561.90295	48647.9415	15722.82633	22879.42148	16703.18523	46649.56772	24700.65077	4307191.029	77253.39836	74773.78773	15950.33795	15892.45896	2464166.273	74955.40854
Decanoylcarnitine	48015.42423	4389454.406	11060194.58	113230.9947	238680.8047	55768.32545	15271606.7	59632.81024	50468.5741	46728.77162	55635.54925	54448.81091	1832485.658	54529.21493	110826.3809	55824.00894	305249.7523	57228.84919	1953417.775	5288506.441	3745006.579	14557198.01	353391.2098	1765236.596	144313830.5	394392.0384	903631.8883	420267.2338	1833176.972	121492.2446	92020.39936	54944.26071	57516.6117	16178901.89	1357713.636	1182021.378	376889.7488	1548078.247	12174521.99	521162.8396
3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one	200566.4438	601665.4533	1588035.386	156731.7413	258431.934	176651.0193	15292370.86	211243.4531	342582.9457	394808.8634	135329.4242	318559.7301	2713335.137	449833.3852	501354.245	207160.2511	308585.0654	987818.5603	3940443.783	28120641.89	50225628.65	3250360.523	355473.5153	3508291.8	3218028.334	637198.4809	518998.343	383874.3053	342853.4056	346239.4307	307613.3889	321546.8535	1144430.038	3161853.851	1297399.368	512870.6291	438073.3147	305799.5479	6156885.383	352734.7089
Deoxycholic acid	70252.8469	82892718.2	37097436.05	203319.9151	2248683.092	121062.4573	6879546.994	852589.7136	69295.59903	71784.15453	128729.8871	613756.2358	16118848.84	1130270.822	462280.0485	68356.78514	69026.32824	1436697.226	4134062.14	8689629.302	2772660.961	13120530.34	123170.6577	78268.98315	4789900.683	92851.58952	77655.08871	68893.12271	72202.88907	69315.08265	67947.68575	71592.30343	67317.24568	12811701.65	545803.8547	65438.53831	242438.8393	180638.7738	93467.59009	70085.91366
Dichlorphenamide	56080468.16	12296723.57	13835030.94	26626675.85	63344091.33	60130493.61	12054098.02	1669098.834	62409966.09	55852602.08	51893448.11	66667376.17	11465644.16	53873987.21	23032571.63	40131817.74	26470323.52	24868643.2	9687799.496	14712272.89	15392509.25	16270943.92	59909877.52	60939171.44	12801881.16	41426791.87	21683054.06	39088173.32	36449600.33	45837502.36	22265658.21	36057732.21	73324594.74	14726083.18	47123495.71	23377632.36	44482048.53	24273807.55	16518633.98	49056203.09
Diethyl pyrocarbonate	309039.3416	8113985.301	3843144.691	3375941.369	12178112.73	2329515.147	4687536.767	6344735.439	286857.0238	2090813.388	3277169.951	4055124.592	5909770.188	2191808.171	5709452.861	1641499.171	4588559.682	5128728.092	13627089.69	6018715.095	2855277.573	4373773.935	3393768.528	5549993.674	415481.37	3315579.275	4299713.66	348390.4669	382645.0139	3244707.033	8586571.75	2500903.178	2072768.374	4750901.457	3466538.892	1889780.17	489739.3542	170476.2268	2525688.978	2942500.214
Dihydrothymine	219860.1812	22522978.32	19129455.98	1488647.316	9442282.287	1493915.108	26221233.41	3428465.519	113974.0894	554339.0264	2903300.127	3031726.738	35895496.27	4171960.006	4451355.774	664649.0065	523304.2676	2199026	10975334.78	16576897.54	18642831.66	18686132.36	1801821.343	9928077.133	9230894.789	1807861.171	8289517.303	699728.3405	2396135.27	2482916.681	4936013.233	2649562.704	397956.007	22777284.95	1711719.544	2671614.033	21035319.82	42014065.79	17279950.22	2349594.74
2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid	61213.54569	2395526.85	1956762.645	50860.62498	224334.7995	47927.37184	5363856.493	202347.8966	19209.41826	49217.84294	107803.1978	133737.4185	3584905.186	86583.92651	188577.4821	33976.08166	63123.98011	100411.8832	755030.9446	7897286.702	11252533.69	10770452.38	286577.7158	306084.3427	5177799.844	315005.0626	258634.6976	104763.5099	132946.7923	71285.99419	248778.7687	103374.4319	61004.77878	6035641.307	179500.5611	229707.975	404151.4908	320938.3977	2993454.997	100440.8036
L-Arginine	410331.5614	97714089.04	88980477.38	6241741.215	17488933.91	3469432.32	106556247.5	12527426.15	241405.7791	4214055.849	10958366.96	6071795.01	109390151.9	4903963.245	10874341.71	1856707.152	5813944.465	10981701.38	30175010.48	53558095.38	55228884.62	70912932.43	6043277.663	7602646.774	8092248.988	1606793.585	4924157.69	544801.7083	567924.5119	4763424.308	4106043.164	5461882.958	1832931.189	50519391.24	4663388.138	1668265.589	46600475.52	43315838.81	106060594.8	4793237.621
Cerulenin	2651284.726	2625309.315	4255141.099	2568624.788	412730.0355	2656796.56	2906943.103	285211.6068	2801642.205	2497907.011	2919390.314	2851426.065	3760133.328	2744220.753	680420.9452	326138.9636	451075.614	2725553.012	4558845.466	3791660.499	14815357.58	3006661.078	616623.3947	633749.8953	2738527.519	1283784.483	1136994.935	874294.622	770134.2992	1054785.848	1031027.255	786090.5523	448481.3958	3225573.933	1186531.568	2509979.004	413687.7845	3044834.52	2013212.594	2825248.67
Citrulline	240867.7956	49265179.85	36962313.47	2834499.878	16216895.46	1761518.496	56160799.8	6626855.799	284021.718	1282774.92	4383066.604	2372358.334	47144043.61	2676956.772	7326779.664	583596.4459	1437664.165	3675025.545	16629253.31	32811063.73	32994320.46	43149025.37	3826165.148	8050914.077	31292843.56	2427856.639	8489349.498	3446989.366	2322277.065	4475990.273	2874854.843	2349562.777	1407010.884	39805107.97	3177057.836	3631889.002	10859533.49	9129507.759	29027210.12	2927429.682
DL-Glutamine	330465.883	22939260.04	27678758.81	679205.8804	26661565.4	2401296.629	24822996.05	1503951.857	367985.2878	3807617.326	5367335.557	8833521.869	27368660.49	4197640.579	4999567.018	1857049.696	3637361.154	6735393.532	17726480.82	31986304.59	23305609.56	26700205.65	1950292.72	1664992.24	20248238.36	9114517.854	18024402.39	877785.319	3582749.726	7331311.522	14948455.57	4046022.671	1953939.816	56608743.02	4930447.585	680512.1499	23483196.4	1749766.03	17487331.4	11204936.23
2,6-diaminohexanoic acid	1224829.542	47461633.75	42639916.86	3601343.354	16510243.02	4117971.221	70321693.65	8130799.717	1353268.844	5794395.846	8607537.005	6470554.268	115999296.6	2941371.857	7781097.122	2227401.415	6042101.217	11115153.64	31042223.72	53876226.03	91249603.11	58563459.05	16763647.67	11988435.42	67282828.24	14753965.31	14132022.74	9731634.218	9401181.899	9254070.235	14052726.71	8384415.728	6502072.734	70740241.66	9127437.103	11747808.1	74428047.05	57974965.24	38217537.03	8914654.21
DL-Ornithine	1949585.522	21222565.98	25677408.95	5592339.996	6634801.165	1967564.978	17170566.84	7321821.277	1855634.266	2170820.382	9356848.865	5563985.511	26115045.46	6258581.585	8772481.573	2949584.327	2961916.02	154352090.5	13279861.43	16972409.77	33799531.47	24076557.84	3540140.091	8856055.096	46493335.38	5387245.578	8692115.179	7783867.397	6933103.318	6049005.855	7843674.235	5915905.787	3977240.269	18054369.29	4670398.247	5919668.142	13754498.96	13587430.53	14206433.24	4341057.615
DL-TYROSINE	239189.0128	171750580.3	146302896.6	4722376.808	19335129.94	1908453.426	268770403.7	9711667.411	252686.6215	2664236.816	6596133.02	4328309.3	241038334.7	4076295.039	8886336.812	2094588.1	4200798.269	8212155.753	68919856.93	301661727.5	316581313.2	240702087	10675856.4	12678980.55	315510605.4	10441727.92	7887626.362	6530746.6	5900419.618	6460832.955	13122128.28	4256569.152	2741582.919	258786885.5	7896965.364	6667217.6	32862755.83	31224563.9	178296378.1	6189041.321
3,7-Dimethyluric acid	361590.977	1927691.198	1668914.659	121292.6623	198558.0405	415145.8273	1975498.94	413027.9643	368683.6873	496234.3908	473967.2491	553160.3937	1116936.069	603616.9403	236671.0383	505384.9213	153301.0914	535912.1236	435982.0252	1637573.206	38990844.3	1903434.153	1127303.777	365441.1877	1991229.393	475719.9317	21423346.9	1020109.499	828908.6149	585036.8365	320052.5046	792380.9255	665938.6241	2035179.625	662801.4488	629807.1797	206147.3428	647505.9975	2086268.195	544931.2488
Ethyl acetate	1097981.054	2350083.59	1378721.753	901183.2717	1064583.025	1006994.748	1173434.406	975039.5923	876188.3051	800924.1078	91159.59095	1269701.373	826192.0946	1351101.597	1449861.975	1192290.32	1205484.918	1292004.76	1434891.036	1648632.792	1425882.524	1423459.107	1672134.823	1870240.748	1188622.306	1596379.547	1809465.131	1684236.242	90017.05775	1558086.393	1327622.553	1422274.528	1453139.359	7320323.678	171549.8955	1265544.54	1314453.402	1183926.377	1572789.8	1234215.001
Ethyl tetradecanoate	608022.9397	5847457.826	3935367.611	527558.1307	596764.4709	730364.2275	5302540.377	783779.4158	1058276.745	923554.1502	592269.293	522397.8782	3209934.137	569098.9015	786890.373	418298.4779	562520.0181	968874.2468	1544276.141	6595492.925	3448171.463	4384040.608	460088.4859	975205.6503	4571465.139	452187.378	493603.7496	545812.556	541095.7609	928662.4546	588399.4509	606456.466	816040.7699	6356561.645	856212.2985	676471.3602	479709.591	755217.9062	5574876.908	615579.4606
gamma-Aminobutyric acid	718378.4487	4368272.396	3561770.316	1060200.196	1513812.988	520707.7956	12694580.66	1794721.246	977436.01	927876.3999	1019584.699	917517.4974	11134267.69	258207.7863	1916606.95	1087966.96	1006731.264	1741445.788	2550115.77	8047392.126	8277647.111	7041122.671	1648658.326	2187013.284	8224438.915	2169018.518	1622650.96	1009275.551	834462.0959	1295594.83	1671190.398	1260279.597	8060153.144	8073535.978	1489440.425	2195402.891	6743613.016	5082839.002	6477079.686	1102934.628
N-gamma-Glutamylglutamine	25283.69502	3010896.916	2921627.046	227586.4504	589756.36	48057.79613	5409235.579	323739.8485	26751.70874	84042.30417	153792.6898	255171.0761	4415027.527	151318.5458	397119.9232	58464.4849	117855.5828	181274.8239	1537500.07	3590640.783	6224758.941	1266980.098	297937.6706	646804.6967	4511333.177	229863.2201	378913.5474	197700.1617	91143.40995	422005.3083	318756.9574	182468.8048	67056.11005	2948854.26	210646.3834	530328.8575	1009147.614	1142049.676	3212739.047	234207.0796
4-Trimethylammoniobutanoic acid	52278.78158	25989770.84	32378646.49	665781.6002	3694891.097	56242.6992	64412049.13	1948430.488	53640.51439	424306.8808	1226779.602	871442.1753	36343570.94	988813.8917	1075043.434	300373.5761	422170.0559	893030.2479	9284653.275	30667004.75	46544979.51	36713580.48	1480924.876	2223249.422	39700069.73	2184095.492	3094395.29	1272048.737	1100634.881	1075862.812	1250773.36	1102484.632	815930.419	48957422.42	1300351.765	2189741.586	17048759.52	11532177.65	26736854.1	877246.8014
Glutamylthreonine	115112.066	316025.1107	351319.5384	116190.8092	121073.7997	109427.5097	430422.7676	123183.3305	110821.617	107380.3219	113969.9441	111983.7947	374064.5971	115743.5022	113200.8172	111016.3755	111292.202	114657.8439	151618.0073	344803.5129	183667.4373	182958.7028	121299.1141	124976.6699	204034.2287	132181.9107	127997.1995	126045.7027	116784.443	125104.1002	125200.1484	125274.5616	131570.9341	374885.9732	126156.8274	127862.6934	128237.3009	127899.9789	16704976.83	120457.3317
Glycocholic acid	17220.5475	2340420.555	1352500.257	65651.68991	16789.04072	126085.5079	9750326.584	27591.1504	16373.95432	165340.936	18258.77771	56785.6585	1985183.952	119996.0038	215572.5403	16128.58276	400036.6425	46454.36912	2627177.027	6645325.012	5395994.21	11532705.75	51613.00774	75674.10581	4435919.189	201932.7583	18926.11612	120938.8539	589963.193	127333.9569	358312.3068	49315.07464	97692.45357	5651133.467	70851.16631	28437.63559	122605.2593	312606.4433	15511616.4	144115.36
Deoxycholic acid glycine conjugate	368705.4725	49018759.48	23765236.92	1053051.507	1508015.03	849347.3461	129089320.6	1106467.7	344240.3858	1067567.085	682773.5153	885817.5491	31695100.46	2117408.335	3640086.861	1125891.593	3221089.416	1454143.031	30669803.71	40161620.01	53657528.24	160458359.3	1472703.702	845783.5401	65647851.79	1381108.896	353372.43	1508208.486	2852925.894	1845059.691	4526391.721	1113427.353	3008075.968	48341587.41	1507843.06	830394.1207	2062918.043	3804683.558	200170866.5	4614546.848
Glycoursodeoxycholic acid	16075.32911	1896826.208	1645976.683	135125.9209	148310.6026	83157.12016	6468338.752	65953.28205	14380.78487	16316.36586	41642.66833	17912.48646	1574752.102	78452.19112	108829.2784	51651.15169	37645.14141	42864.71423	1772778.455	524392.9227	1797266.799	6026309.956	61125.56126	16328.74609	4961051.402	77936.62073	17428.88953	329127.585	343511.3838	16741.66597	64054.27418	16483.88044	148666.2051	2030610.136	65165.68455	25573.6651	114168.2428	59310.42411	6643006.737	166908.7218
Glycyl-L-leucine	119148.3767	242187.2476	240801.3521	121962.8209	166441.5267	120544.8039	305604.4174	143782.5809	113895.7492	132270.3764	132142.0002	124653.9776	287468.2966	115173.5562	156999.0413	121264.334	232797.5881	127057.0816	194819.5892	247107.3618	12866889.89	239010.193	392789.4631	787268.9163	164351.5013	658947.72	41674898.29	294463.1088	122994.6927	142395.6306	437608.7762	140302.1138	121271.2031	242387.3744	144684.8346	120325.6163	264416.5655	210717.0675	221517.7637	136536.1855
5-Hydroxyindoleacetic acid	106089.4365	9585217.847	6545658.63	236918.2189	644097.4123	107679.2191	15237386.99	321848.6687	114596.1034	267235.9213	137679.1076	226720.9618	12154640.7	227196.9757	380343.0875	140385.4819	207168.8269	330049.3414	3312379.89	28594424.47	12780136.64	9998263.197	364374.9611	446789.0313	8549517.322	495733.4196	498490.0774	295338.3482	151637.9698	205201.1583	293075.6492	155531.1579	153551.3163	15215699.75	132005.2066	218673.9108	626153.949	675681.6533	5381330.964	261367.731
Hippuric acid	49847.9641	15325637.31	19533599.27	285864.7931	2084118.548	178861.8649	2794822.934	391364.0828	110596.7222	27489.29875	247709.1682	183176.1687	18244718.83	386893.2367	829427.4114	136690.6618	278757.2429	473601.8472	4176137.495	17091674.72	5532594.778	8095566.651	322576.9453	95018.01883	6376760.514	108510.457	161198.3514	203914.1896	82968.14133	149712.9198	74092.02357	116914.7363	76767.43188	15899509.82	52661.90346	36115.85123	312644.0151	395637.8568	1129952.623	99572.46298
Garcinia acid	132131.2592	919434.9533	1108961.51	199654.0305	361205.0332	195053.5018	1442417.245	242826.1062	131019.4739	186867.0668	226282.0385	223406.7623	1128186.849	203493.3829	289486.027	164617.8702	212492.3648	220333.1449	455973.6004	1160235.915	1014274.212	1105159.742	268084.3765	274779.5583	1086836.784	352010.5537	315833.9513	253778.1898	211421.9805	224069.3581	257732.9995	212904.9301	198119.5409	1422496.354	234723.8476	250656.2954	362498.5508	325930.1006	19463292.82	263134.6015
Lenticin	32291.87075	52157.19961	13407234.27	114241.2011	220057.296	33225.60569	9931587.215	248860.7674	34015.29891	169862.3273	982844.9298	32966.6978	403304.3933	32407.51734	2318392.258	31342.61888	33233.0331	32074.28535	272222.4268	173759.8614	7440540.359	21944710.59	325388.3724	32987.53331	75780677.87	611802.3061	862080.2539	215337.2554	395349.5739	156830.5694	326068.561	1187132.185	34924.50998	16187240.93	1222090.666	528754.7031	50599.18396	176152.1945	18698309.85	383240.8148
Hypoxanthine	1082454.431	16025381.52	17277456.34	594874.5006	2263416.847	628749.2494	14380576.95	1021613.99	1175857.685	1323774.337	918563.8397	1831011.306	16325372.14	684559.2801	1786869.387	714751.7834	577187.4988	736380.9892	2731758.591	10914197.96	549857475.7	632016779.7	31004883.29	6498548.88	2476327233	29402302.55	26869362.2	31557062.74	5446760.337	21844196	38849990.44	11871035.2	7628372.145	178458921.6	8555286.15	1148165.769	324872864.9	344583841.1	260460790	20634941.97
Indole	288849.3227	1882532.767	1802876.533	132273.4749	88551.90713	313257.332	3523050.877	417049.3847	288876.0148	251398.8334	366259.9621	374346.386	3354679.094	424197.1526	103852.1256	273279.3775	293357.66	96829.48394	479013.3777	2922228.397	2931278.487	2109224.376	513373.3919	553461.6363	4396950.311	164769.6165	540550.4521	406111.1288	435331.5818	93423.8275	538486.9267	396264.6398	369113.64	2341290.244	446623.4949	120284.0535	444038.9641	321110.3633	2159970.918	93586.68773
Indole-4-acrylic acid	663578.0043	618399176.7	454969140	11492134.42	36126346.97	7155421.904	702590742.1	19509579.27	869721.4292	6787914.135	9944298.828	12569637.36	547438023	8940311.079	25847323.99	6968134.088	12914558	14919012.46	93332310.23	501256986.7	854807644.2	699798755.9	39230251.67	24122175.01	519893529.6	31174067.41	21542945.83	19879282.12	10354471.25	17015201.87	21773299.57	10353087.4	7451055.624	443175170.6	16598906.15	12542703.54	24768309.02	31886285.26	424145251.4	13245166.97
Indolelactic acid	12266.44803	5339573.501	3424547.527	139380.3686	451849.2396	70540.23819	6278265.366	246465.5688	11614.29602	57002.20767	115918.5402	166936.8314	4974876.589	163312.7029	455440.1631	62373.03863	113798.7935	141769.3797	756291.1537	7363413.479	12308186.88	16031897.83	450676.5864	299583.4374	6706781.349	774259.0942	276637.0282	170040.1285	126331.19	133826.9112	244070.7651	100047.4481	107238.8326	7166782.244	177065.1688	183433.6859	587073.5251	506531.3752	4880043.77	147678.3955
Isocarboxazid	46935.02248	318031.7569	612784.1889	46258.8888	56505.65285	60411.54304	150168.3877	60038.74349	46805.57841	50598.6886	50842.56699	54766.36878	534217.5843	44307.17035	50596.34423	51008.27843	56327.8813	50711.4573	185468.3663	488641.0251	811038.3063	615841.7379	55146.95494	83347.60791	259872.7165	97350.87327	66511.40236	54158.42747	64311.66043	64972.10642	55818.85677	46915.26783	60858.03279	629313.46	79320.76925	74742.88467	83436.65657	6594208.293	161278.6271	48536.96733
Isocitric acid	69106.82404	32165625.36	51590365.94	71761.47566	96176.60041	72150.0021	62336338.35	86663.4712	67462.87954	72922.68861	82518.58448	79711.48507	81030165.8	71629.30034	91094.06648	74798.23643	75689.61321	78386.7525	511762.5301	60598685.16	1959127.826	1349023.639	103308.9365	103750.938	74175322.37	1356662.08	111882.592	915774.0926	811035.4894	95959.06359	89049.15771	81862.30991	80084.65236	91730498.64	81705.55088	85236.68625	87181.59657	92332.92522	29009877.74	146470.2597
Kynurenine	51011.29989	8085936.41	5493579.787	165206.0134	503029.5326	51946.34554	12641101	230024.9954	55283.17195	209337.6407	81691.91558	157878.8154	10139278	154630.8363	325997.4078	80335.99254	155089.0966	277363.0321	2687836.263	23762323.29	10672015.21	8366213.805	254445.5312	313191.0846	7108131.247	338371.6883	404742.652	225992.8666	92769.48815	147405.2409	234359.8495	93379.14261	91270.69751	12751649.63	69612.39448	153238.6249	447421.6315	530417.7984	4505709.312	173481.7239
L-Asparagine	1265459.537	55930843.34	124710993.3	7757346.99	58274365.45	3219101.679	83386133.63	11318724.28	1674093.681	2015582.17	11054015.87	6167958.42	96757551.83	2395979.971	15757686.94	1396630.027	8071816.266	12279681.54	49284928.67	63654640.86	41340430.34	44670197.84	759835.106	1929210.527	6234678.059	19173579.48	4338817.272	5806301.564	2939056.591	4887368.378	9932074.3	6202544.193	7919336.6	79374768.67	4674811.412	7521557.98	4406684.207	4322784.435	12049167.44	3156966.496
L-Carnitine	277572.9399	512032884.2	560243291.4	9809612.736	78562846.56	487852.9415	864700873.7	44374939.6	191102.8537	11828377.75	46334242.78	11613247.57	642678490.1	26811799.76	17824863.16	9580534.77	13425954.06	25963734.23	219784967.2	767227499.5	801342816.3	767433363	38604695.98	30331050.45	613220263.4	27937151.06	52187296.41	29519091.42	18149960.41	20693600.51	37278355.65	22109477.3	17041540.89	654973241.5	35276280.56	25870722.07	337577879.2	369069337	631903338.4	22448487.06
L-Methionine	88621.51	43555792.7	52685400.68	788427.7607	5111642.667	752285.5496	100693566.4	2838332.526	79122.64963	878355.0396	1868834.132	1231959.482	67643154.2	628481.2288	2565561.179	425085.3758	900341.4653	2115814.219	14204178.56	66555294.3	124748342.2	103275072.7	2544319.383	3212301.133	114849501.3	2184220.412	2497656.579	1945456.106	1861566.53	2001734.111	3179675.788	1751917.226	869748.986	59685212.38	2365494.206	2559430.839	20188781.8	20761784.29	63029943.06	1485946.554
L-Serine	711478.048	243289987.7	209878973.8	19287270.08	66991501.99	14019638.32	271276997.1	44389651.16	712530.1986	19755434	25131098.03	30216192.34	312337831.4	17190320.23	40750058.23	9539577.123	18844383.11	27362620.88	150953910.9	315817689.4	320017650	183651012.5	29720090.65	46813074.31	188975991.5	51508275.29	37463582.53	26352704.28	16736951.65	31818637.65	30165788.85	28578309.23	12037644.96	231439412.7	28372622.62	34402998.59	275248594.5	222399034.8	152685277.8	23737209.94
L-Threonine	676009.5216	27939167.09	23153342.97	2865494.449	5940143.562	1655865.189	32078348.14	4887372.554	643174.7854	3852099.124	3606134.657	4611661.426	20060985.07	3211829.541	6149874.744	1740023.957	2690593.497	4279130.865	15645343.59	27581147.13	43070945.57	34462384.77	4226374.751	10348089.34	25868413.39	6208852.138	5011748.142	6307099.309	3479846.62	4337072.332	4709794.869	4361166.633	1999361.588	18176798.56	4888199.982	5059672.493	32346049.67	31343678.36	13521502.18	3793060.629
L-Alanine	625485.167	40577808.79	35156961.27	3580529.696	15128603.46	1785230.858	58478609.27	8901087.306	562905.1335	3326074.575	4523129.905	4402862.892	41113994.48	2742661.236	8562755.006	2716615.129	4143910.657	4665893.1	29235796.99	66976007.14	67206792.14	43199438.03	4352375.06	4896214.858	49371692.46	7613663.582	8020868.506	5885827.063	3524205.002	5797460.402	5826496.907	5172249.915	2483945.25	33639517.2	4315083.172	7077747.281	93422225.81	62768133.43	25702064.82	3529756.287
L-Lactic acid	24000138.65	213196367.3	192473116.4	1979681.565	21912778.45	3596161.377	188729661.8	12077488.86	20117367.61	3459846.361	6639208.749	7987089.067	248820931.2	3794300.451	24710891.6	3579734.443	8961252.575	7097224.381	120620628.1	219476869	656603039.4	665671792.8	38461530.27	15236959.86	1416109137	244039626.9	70095196.06	184298219.8	49153877.71	34196726.48	34854066.98	17530619.21	9850455.064	347661779.8	19618683.84	36816293.11	221512599.5	229625585.6	282193688.3	13246156.57
Leucylproline	81884.35049	9093415.479	13139496.15	216636.5456	823233.9159	254556.9134	13476122.54	229888.7298	82159.83283	90269.49601	329194.6567	376398.3357	12701035.38	264746.0283	364513.9368	79657.0024	236885.3333	133107.2695	2460729.509	14009857.96	15050994.87	15901779.69	565152.9906	675774.9906	18918112.17	445539.2503	386227.7097	367671.5862	320480.4276	216116.1527	420092.5455	806834.6388	145267.586	22156056.33	327709.3784	333628.4019	25436978.47	35651858.64	6081754.263	324926.8035
L-Glutamic acid	1929029.635	144931203.6	127553972.5	15109437.93	48150611.18	10258406.77	138457069.5	33064768.75	1520684.569	13334290.12	21756615.54	28365421.44	188710603.3	11377022.87	36494481.71	9742204.922	15156307.6	22668585.88	99583892.9	180565412.1	195830437.8	178543572.4	29420313.78	35034884.41	152916088.6	52525746.49	40974501.4	24380179.99	15155585.72	24272320.54	34203317.14	23696181.91	12705373.96	137437837.8	20816231.3	26086545.08	441938420.3	522201240.5	67813582.27	20651797.84
L-Histidine	871739.3811	31526669.8	27804472.5	5189102.427	11296651.72	2844282.966	34570514.25	9794874.698	267986.7328	4502569.266	6557048.224	6332740.291	33639070.75	4273888.37	8735486.888	2363680.883	4831726.445	8405549.636	19484166.99	36052006.97	46169501.23	43089988.08	9423449.189	10898442.83	32558747.39	10153919.31	8088992.399	7531083.163	5958898.39	7804732.283	7164096.309	5648967.12	2694724.948	29175453.56	7297175.15	6774421.866	30881652.42	25047490.8	22538768.58	6768121.311
Linoleyl carnitine	817726.7972	790017.5057	695561.7649	788835.4506	657897.7433	764561.7695	705615.8491	656204.1748	722387.752	679653.8997	726568.8445	566994.2451	614599.7469	666428.3153	687799.5817	688018.0103	695774.2317	677806.165	625261.8508	716470.995	876892.5323	802454.1873	763566.6835	916393.0347	11723424.65	895679.5954	976793.7409	933789.5868	884498.6706	914411.0734	901610.6342	743052.9712	910806.8457	754691.2539	845959.5637	944147.6301	768737.6893	886030.9141	1337355.954	814358.568
L-Norleucine	1892646.297	255304707.8	231693842.5	6565964.513	26729661.93	3774292.915	433199784.8	14884792.48	1772414.416	4416189.723	12078836.49	8758973.379	492872334.7	4696475.465	13191551.91	5008889.05	10909403.81	11248595.07	67770356.16	370417356.5	416365346.2	358517288	24042906.74	19324328.97	472566494.4	26756050.99	14608656.02	14478153.56	7282593.321	10112226.43	16723966.57	7524939.066	5135321.438	331437793.5	10151149.59	9338180.095	43852208.44	51006037.57	263301966.8	8843665.044
Phenylalanine	523059.5234	420314576.1	397551015	12328578	43762587.62	5803940.628	678824005.4	20886498.86	691559.2367	7742172.377	15118596.3	13652134.29	759137766.3	8577510.841	21457492.25	6287122.209	10728788.13	18743807.87	127587579.7	672811693.8	560279280	502228846.3	17179099.56	20541264.52	992990565	23776108.17	21416063.87	16082239.33	13339402.85	18024646.67	18665053.91	12422786.2	7552501.51	535794959.1	14520871.87	15054181.76	86042168.69	90380049.27	437444912.9	13160664.32
L-Prolinamide	285812.5081	34485981.19	31347073.7	3042641.547	11713959.32	2974034.519	46783875.73	5983825.66	461183.3006	3603572.564	6487776.725	4591560.469	85486446.97	2301364.348	5772944.643	1620711.17	4145161.672	5997175.314	21791403.84	37670804.78	60597327.51	40254858.31	10856499.29	7955623.728	48583825.12	9517792.73	9289546.077	6287894.416	6130319.961	6504101.409	9557002.084	5612043.224	3813959.194	44258603.73	6571418.407	7958411.301	53412420.12	38688897.77	26229891.43	6228762.626
Proline	6309220.47	77846102.14	12971376.21	10172236.62	13335605.08	6665020.713	10790659.13	17043965.89	4969824.357	7046294.186	76366440.09	10894420.02	53975946.68	9238820.763	21219566.65	7215288.284	8570006.046	14964938.54	4913471.306	58472076.95	51771772.58	12275092.4	12918075.83	25986633.23	37628047.63	6408387.47	12562396.05	14207742.05	8257208.976	26789266.75	7935188.255	10579987.43	7109380.551	7470516.476	12844114.06	9382369.396	12411573.59	54328983.34	27925669.68	6617168.599
Pyroglutamic acid	2328937.768	31863080.48	38204651.36	981193.7048	4539444.069	561582.6376	41038580.69	1537210.457	2076926.168	2357639.149	1615633.47	2083974.84	69339496.61	947739.469	1621259.615	1603621.783	1677952.029	1883230.636	6692028.14	35537582.75	145991498	155656946.2	6506435.997	2438371.782	440662660.7	42155863.11	11979029.03	16488932.25	6987485.062	4169900.987	6762569.895	1700941.076	2102243.848	110015424.8	2059435.369	7517977.115	28577159.07	36923132.31	27748270.13	3313427.902
L-Tyrosine	529578.1632	209589318.2	180811272	5846278.273	23568691.92	2563013.791	328572969.8	11657888.55	578460.0159	3370729.372	7967123.738	5108184.559	295464451.5	4897346.615	10866342.7	2870025.557	5398318.163	10140048.48	83962174.46	374757471.6	387211142.6	298256598	13483317.89	13803216.96	392060828.8	13076626.66	9801660.312	7845437.932	7032590.211	7722410.849	16047016.65	5430935.094	3715864.619	320008692.7	9410466.173	8730937.756	39677717.69	37750310.52	216960565.9	7458333.314
L-Valine	51094731.43	516990434.1	449364872.5	9333069.464	69612622.79	70104075.7	858327798.2	21881992.02	52433752.29	5792330.386	18227782.45	16606923.77	827508755.5	4403578.257	41194236.85	5454301.952	15361885.68	18475243.43	289729695.5	657212008.8	828476376	653873782.2	51255813.04	46106193.07	728631850	57618109.35	51572472.33	7907128.018	9737411.123	44055290.84	32682646.52	10389711.63	8420096.37	722345287	15786444.95	23328899.55	72292376.76	62758294.36	513422090.9	15735562.52
Biotin	22293.22317	19389.73431	60640.89991	1928131.142	42677.13635	14079.65851	37559125.81	42370.48789	19200.22009	29716.22474	75081.30428	60911.80762	39391.49811	45859.62737	23377.39249	17542.37047	48259.21571	71811.95825	84118.68123	28455.48155	21447.61531	75077.14116	57878.92768	41965.56128	91195.60556	62233.96648	68990.49899	37692.92738	56067.02008	59069.12392	22011.35358	121298.2711	51454.95566	24484.5978	45224.59903	37845.78709	21114.39562	171253.553	20783.17541	37397.49676
methadone-d10	31985.87094	315332423.6	316116154.1	31018359.63	106661428.7	24397689.95	321531835.8	58794747.79	22909.66583	23895159.58	36734585.14	37825930.16	320815960.6	26681406.29	71193584.25	10520942.64	32501768.22	50256393.08	190404890.1	328264059.5	398802870.7	381841738.4	76050982.3	74823118.03	395140672.6	71002594.44	83170281.37	66699608.73	54704093.48	45032358.51	50368633.12	25885493.72	17196353.11	296565990.7	43814074.35	45528859.45	27263468.47	38598123.21	415386538.4	46416340.6
3-(Methylthio)propanal	75902.3577	103096.9395	121731.4113	72000.86101	69429.76613	65189.20958	126208.8046	70476.08266	71189.0368	65003.1215	69425.45885	66713.86005	115172.1961	64145.12089	69004.86237	70450.08944	73356.5845	69971.51605	78965.85721	102781.9895	49368144.82	637636.1562	72878.39626	69258.63515	421447.1202	223513.2928	543024.0606	211932.1844	71670.76891	181472.525	77250.04592	82294.90363	203391.7976	632512.1726	113119.6838	84807.71237	71496.16377	125494.4298	97304.18741	69656.49977
Metipranolol	112126.2203	767595.9059	3440195.646	106898.1175	196603.4909	104239.6046	3253445.582	112546.2703	101766.1651	159846.5286	111122.5312	111319.5529	274022.9294	163866.5605	231336.1421	113247.6585	124711.8755	137263.695	478852.0093	4032423.608	7358235.037	1665874.488	238844.3912	233413.4542	1747988.839	204569.4627	414111.6377	148212.3609	127640.7719	143096.2422	333749.8216	132531.4887	131087.5886	26534498.51	134296.7219	131165.1225	125862.2076	125551.5264	1110605.994	116237.0546
Monobutylphthalate	561041.5776	600526.2276	968644.4903	497550.6549	533876.4714	486053.9343	747688.8418	496873.787	410201.1955	492076.0201	537401.6627	562741.4891	719537.1808	542493.7168	570852.1753	424869.3816	441835.2349	553959.2335	441868.0288	523819.9419	1035636.07	4723911.352	427150.0753	491887.0378	1021325.026	1099611.319	668901.7409	413277.3849	565821.1054	494514.6254	498686.9623	555416.1289	554892.2521	1043033.877	538544.3781	869729.6779	492895.2013	570685.5447	493495.2673	583165.8086
(R)-3-Hydroxydecanoic acid	117191.5784	1395998.375	1036886.496	540474.5676	121343.1483	520137.6525	592584.8606	135584.0681	358188.3748	151402.3463	561025.8113	172074.8106	1384234.546	185937.7599	121766.995	352217.4141	159407.3444	381666.8263	650032.1632	3608829.095	1658101.055	2383823.73	369251.3753	250710.7805	5861892.723	232025.9192	268443.9783	182234.765	268477.0521	228264.9234	209432.8209	230948.8192	167395.935	5396840.433	261482.4208	518008.7417	368568.9854	385339.8387	3451407.989	579086.1975
N,O-Didesmethylvenlafaxine glucuronide	12648.97503	415927.4882	366902.3263	11932.96628	44914.7064	10828.89917	221868.9945	11591.35456	11099.20362	11011.79883	13060.69929	11474.90499	143265.5283	12441.90548	65085.54467	11520.4595	15564.13398	43358.96704	222994.2378	307257.3755	751592.3239	2616227.594	79087.87359	87595.21477	1560470.217	179660.1488	100243.0941	55199.33581	59957.28472	70196.23164	114185.5424	12516.86727	12432.15892	1661100.827	43162.41692	12626.15055	71075.88207	34432.53393	771714.2236	55765.75996
N-Acetylvaline	454582.109	5010236.686	4221280.536	541651.5786	1600922.295	513338.8805	791423.7402	686678.8216	479980.0007	191975.6257	234072.7749	487709.9928	2772701.32	421371.6009	1303638.676	326976.5785	231444.3775	966626.3276	820208.0021	2043594.752	11986436.7	4435808.245	538128.3708	528204.4578	670286.7539	895971.4369	741979.2448	587175.1648	463613.9648	315404.5896	623703.1041	610191.9377	576108.5837	526959.0188	234928.0515	458260.8746	499233.0737	475602.3321	705406.1002	2105768.15
Niacinamide	857643.7914	756654.6931	1588745.547	995307.2014	1101667.544	1256554.466	1426727.729	970647.0501	1062978.136	1119878.97	1145015.313	1261229.97	1191869.959	1543788.271	1247214.04	1207435.689	1255759.571	1417224.197	1423100.868	405402.5337	14733280.04	10726594.54	1772058.591	1697611.811	12840766.2	2065410.036	1807860.473	1771869.934	1425184.533	1633379.465	176560.931	1519914.369	1525299.831	2624061.543	1350157.1	1766572.154	26774767.57	20129250.74	1731656.349	1484077.673
Nicotine	259487.5556	6636712.425	26883868.1	342739.5741	1095176.057	277486.7958	13462303.89	819508.7097	199323.8716	294506.9645	712834.1155	571526.1574	3445764.488	372050.4643	1824367.909	241827.178	786683.1091	311525.8023	3634187.346	19282999.5	19468763.89	10143381.17	876810.6665	545114.2708	11664014.58	1136509.077	1034570.856	807535.3804	137735.6012	262069.5718	357598.608	252148.5359	108043.1147	19839165.44	642192.5018	377810.7791	766622.2588	1029370.809	23738737.59	317756.0793
N-Desmethylaminopyrine	38469.73203	38253.1234	40566.07922	41169.56313	38509.29431	34985.50252	36764.25163	39379.29077	38316.7599	39393.45004	35941.85065	35247.11841	37419.0258	36357.17813	39219.35641	33741.37841	37041.73932	34706.58066	34477.42598	38519.8961	41849.45228	39274.30562	37034.82703	36157.71552	41698.87348	39373.50518	42541.42209	41015.35058	37704.8524	38304.82141	40661.63565	40100.49942	40713.56938	39920.25941	40122.79775	50613.25452	35796.64257	32274520.79	41742.49063	39954.15367
Phenylacetylglutamine	14540.6219	7219822.828	26842096.76	603377.6907	7138146.812	336267.1479	2678271.092	482156.5991	18836.84398	137917.1328	76241.19947	730601.3591	6393122.164	83521.73409	342862.008	74363.51682	347600.1542	594160.9472	8039535.703	20613579.12	2964390.769	28446150.74	281049.5585	52398.65643	4396469.668	102761.5682	326188.5268	141310.1781	48579.69865	73773.86015	24665.48213	90576.03825	22304.86605	9455734.667	122871.9211	27533.91534	1010495.845	838537.582	2894750.934	89111.05792
Oleic acid	426288.5536	7543046.035	12182062.81	138673.3862	301560.0187	419304.3635	8615326.317	274821.6896	294675.8638	176249.5233	192660.1567	130012.784	3658060.579	178218.764	767424.0947	134307.3404	185723.4531	216513.7933	951901.3914	4125789.603	3338175.763	6702815.473	253060.4193	608816.5032	13285577.9	477420.23	352276.8861	232089.0098	443314.135	405356.8835	472500.6733	191800.5721	198567.5378	9918143.686	478535.2154	327046.3552	464677.3692	915851.7166	11392659.09	467050.8612
Oxiracetam	115536.6569	27590131.16	19490219.99	2703588.236	15542273.4	1571742.454	29827215.45	6435042.305	141582.141	1166317.055	4123089.944	2269518.021	27467017.01	2549724.106	7055074.982	633039.8857	1266400.414	3523251.177	14799010.9	18656315.81	20903039.07	25229738.86	3627868.663	7727222.252	20315024.75	2285265.704	8296492.554	3312843.229	2088425.36	4268762.909	2807889.902	2173800.25	1271136.512	22459420.68	3024375.832	3266313.692	10521956.54	8688600.56	17323445.08	2741932.556
Phosphoric acid	1088284.119	200097921.9	209099349.4	5100385.928	28923939.64	3905993.497	255027325.6	14365177.26	483489.7029	2593584.867	9144628.062	5788249.639	216482948.2	2963372.246	24637287.32	1757091.281	3775810.934	9084805.677	66380086.29	157959676.5	12197949.73	7377274.888	1920170.76	1651830.561	231711399.2	47846208.75	3961220.068	40311902.85	2865149.966	1698477.809	1102269.448	3481959.14	3097811.828	193012440.2	1781327.586	10399712.21	135077575.4	93441187.9	174217552.3	1520412.245
Pipecolic acid	896570.0229	24898471.36	78503454.07	874336.1506	1721654.23	921968.6234	72071335.14	1089029.697	1084346.332	379637.4464	1139141.423	1010730.334	69751471.92	831000.0373	1160164.392	833878.6281	1034267.441	1132866.962	14182013.82	30256529.05	68120292.63	59826932.03	1414451.576	1599402.426	79313302.17	1300390.761	1227857.843	1307453.38	1325705.147	1334464.404	1187281.874	724197.2167	1027323.64	54710058.05	850470.2036	793994.1229	1112196.681	2547613.08	36938306.73	1028004.717
Piracetam	50534.94028	467803.3055	1263772.82	293338.0288	337028.0221	134587.2849	1141511.676	204268.2026	123304.4977	181422.1662	135392.8139	211596.2973	998659.639	301198.2319	242946.1621	244880.3565	230069.7456	192908.5752	268146.2312	1308005.989	4888756.281	307227.2001	276227.1195	373478.9485	399634.6704	290756.2534	11231089.81	160185.7848	237109.4167	236920.5828	227403.9782	163941.7155	188600.9903	723214.1381	199284.6765	204289.6628	91240.80634	230038.159	287535.38	295197.9483
Platelet-activating factor	26122184.97	704733392.6	229218403.2	9647596.091	23211784.7	9010262.806	358429056.9	25531706.55	26501565.53	11062536.05	15122419.29	16046119.17	257258883.4	9545668.267	38120881.19	8912889.425	6147010.993	11212114.43	199795500.5	302920631.5	358222917	206559804.3	21645007.44	23553278.95	1326903860	33163972.07	13692995.9	25212576.63	16308029.36	25861166.23	13606230.21	15262425.48	9901990.475	339634230.9	20392528.86	23333247.71	9444260.429	29456715.63	277805035.2	8404023.009
Pregabalin	114947.2058	6639991.079	15057236.1	178083.4084	641148.751	499788.8647	4674913.463	452173.9279	112859.5735	430326.3199	336304.7826	352654.957	10008814.01	225586.7015	942978.5212	137668.1923	357352.27	620589.8369	2133479.637	9434771.034	34786393.56	23880276.36	1120690.764	441967.9483	8634459.218	1181597.392	2026835.336	547327.6584	258848.2103	752136.9083	402072.6467	278412.8598	472834.0502	17110851.82	316653.0819	301036.7814	4731026.507	4946080.987	17416295.67	274207.2805
Pyruvic acid	3151135.922	6273499.716	3130377.075	201197.6214	3017462.129	2816972.539	6257344.108	2777337.209	2804435.24	3042729.505	3346080.828	3300046.438	6392218.026	3244800.999	3487502.4	3137636.744	3203121.661	125291.5717	3190835.019	5853985.442	2492428.079	1839435.625	4626247.079	4144443.897	84603133.45	4627427.545	4018303.7	6728960.562	1445298.08	4020029.836	3862649.827	3846350.729	3692772.951	7370887.399	3725086.68	3780864.913	3728544.854	852852.6367	79788791.82	3409695.073
Sphingosine 1-phosphate	457789.2932	9414245.289	15293157.92	343949.9061	677804.0667	143173.2611	13661234.23	301471.2117	173078.704	125947.6288	403198.2765	167425.3957	9692128.536	97321.40776	759512.4743	107451.3501	232865.6288	115455.1815	2972757.649	9408359.95	14423700.76	13476680.75	472290.4317	397604.4258	37213139.36	2176443.416	430211.8696	789253.2562	399346.9977	1020234.442	408758.0802	400444.3072	316706.7819	12778957.62	392510.9891	562221.6167	145718.4646	182747.805	16651196.34	324824.5131
Proline betaine	371865.5297	139999794.7	233635238.6	5384164.304	17003703.28	15992495.04	171847606.3	3427791.458	398792.9852	2127551.067	3694276.159	3302599.707	182784292.2	3477010.328	24420375.75	1676941.431	1446370.973	10891884.88	47315569.58	254910995.2	365810476.8	121968637	2682379.506	545205.2589	130320418.6	10152859.56	6416713.461	2031501.124	3576505.284	3805477.509	2728843.817	1459307.33	822980.493	34112556.23	641887.5591	1220652.305	1744396.307	797640.4244	84037757.86	3587203.647
5-(2-Hydroxyethyl)-4-methylthiazole	53529.94662	26476586.06	3900468.872	461394.7286	429798.8642	51011.8845	2083688.403	812694.9611	55332.35001	53931.55948	86866.2963	434276.6775	12174011.13	425954.1842	191434.7961	236456.8951	195112.5371	271492.214	768755.5417	4409468.294	58932.0987	76128.37356	53337.25166	58428.23792	71082.0797	58298.53293	54942.71465	57931.97448	54847.13652	57984.01609	62088.30813	56658.17506	58086.14108	111945.6845	57972.86417	62490.94998	58245.36469	62800.85996	58749.53415	57161.93431
Taurine	127434.0354	17075141.46	11323230.18	1245843.23	6205326.001	1162024.671	9091524.173	2696430.477	160643.0753	854160.602	2966414.596	3640662.496	13050144.62	1037942.068	3092226.614	561061.3859	1401285.852	2943443.469	15114030.83	15281705.24	62847674.41	53947944.43	11403019.55	11324288.25	16279301.01	18355890.12	14549109.11	3502072.559	3294585.279	13391622.24	23658449.5	14065527.21	1176332.116	25132795.32	4960845.1	3958675.361	509360138.6	373080080.5	12716429.3	8768750.666
Testosterone sulfate	270033.1707	44195920.84	37837506.61	322146.393	715654.2737	1039057.13	57708811.68	774037.5717	280291.4512	269239.7564	278896.926	267064.3757	62621416.03	268360.8139	2187588.23	322299.8505	467950.7646	258575.979	4177288.212	4275040.736	108619962.5	59619293.67	3816355.409	2077381.749	160543550.4	8249411.204	5879234.162	943502.0663	5158662.204	1844838.6	2124855.33	1019871.325	1284347.829	97749243.58	815282.1958	4053475.127	275591.3936	258447.2255	85728774.67	1960320.691
Tetraacetylethylenediamine	116003.4286	11127415.86	7656117.695	298806.33	726489.2402	118350.2308	8385338.374	690774.4402	111160.9711	113490.1894	160871.1098	978149.2328	12879437.91	108380.9937	311086.8499	110882.3354	111584.7612	481324.5509	1339333.251	7979607.608	8371339.708	5453615.421	946564.6527	253688.1252	3017261.946	302375.4922	766965.8645	319133.625	180648.2331	518656.4768	363855.059	113361.2996	119496.3871	11481753.67	604350.022	387729.0669	585020.2558	503023.0488	2624371.651	467438.8874
Theophylline	46386.93439	221060.2529	231863.4998	42279.89809	59736.23326	44634.54307	224018.1118	47278.40329	39496.15515	43064.39046	42064.34981	44802.8882	186371.1585	44020.98709	59762.48942	42986.23152	46633.02139	46145.62728	86592.08192	194197.6078	37294004.78	7714882.566	49089.99713	49905.42348	36405917.5	52434.97411	390249.7402	95273.12208	196842.4356	157567.1774	64684.20377	48062.18939	345069.7292	61401522.9	50349.01342	51967.83107	54188.60985	4309587.149	236089.6709	305981.5251
Timonacic	68715.90572	532592.4039	847955.4979	61864.65839	252765.2921	69379.42627	1549803.577	224349.9373	77365.59841	65102.13429	166843.6388	346816.7226	2184144.054	68297.31098	95649.31456	70695.5091	80842.02747	156429.6437	566753.8834	2075486.632	1190528.63	746036.5177	246620.9502	411565.799	31894192.18	310549.7928	390599.878	2426614.179	69375.74764	318727.2713	311858.3808	194385.3481	82986.82634	1572907.402	341083.0959	67454.68256	2176475.579	491634.5358	454823.7067	83817.28894
trans-2-Dodecenoylcarnitine	98251.43111	852999.3432	4369051.761	94661.39611	95735.54973	87431.65085	6164874.978	94268.70779	89246.63305	87912.37009	98099.52456	100795.6153	243472.1958	105393.1643	95667.6589	89790.58829	90454.08029	90063.25091	513472.5527	1844712.846	1345244.166	5682921.051	108678.5852	325161.3546	26490625.92	118159.2873	157372.3671	98323.98882	769053.7948	107250.6104	101274.8351	99402.54618	101638.9548	5019898.056	118355.0917	254967.787	132125.5505	466140.9504	4475053.711	99503.2357
Trifluoroacetic acid	3595527.33	405665339.2	414896550.7	95467338.15	192115503.8	71558423.12	414076730.1	134034068	3949263.926	74878783.4	104107776.5	104992634.3	406140885.2	81241024.17	153687423.1	51872807.55	96938467.29	109469297.9	292965798.5	410538134.6	434383430.9	424206524.6	146331377.7	123200307.5	443791275.3	151102484.9	149924662.3	124846145.6	115860869	105795220.2	114292384.2	85269413.09	71527617.96	398950765.5	100985329.6	119070758.5	105394267	116873617.1	441398049.5	107281962.4
Uric acid	684470.3146	528006622.3	517321296.7	18274601.47	80840595.1	16021107.2	873792972.4	21896128.75	783108.27	13875123.4	25417253.51	28693314	744699211.4	18212679.26	72860704.95	7392863.435	18833776.78	22867608.24	155252789.3	1044556361	1828589641	2092853964	59018456.7	50527365.74	1091729935	56454955.43	39336146.32	17776955.28	36303955.76	15968995.8	50509774.74	17251697.27	18102709.01	1066277602	37117468.08	22170817.13	47094574.1	32938036.96	698861832.7	50418705.9
Uridine	35740.67823	4454185.372	7391486.159	134572.4735	716484.7172	145639.1842	7881876.181	365710.4287	33470.35635	124321.9314	149643.068	224123.6506	6496391.49	67338.81324	477554.4306	98536.01055	190865.0655	308217.6094	1663764.973	4982644.617	21556068.51	12410045.92	588820.1659	560444.457	14912753.76	677996.8786	763236.9855	254157.3135	326091.5762	394067.2145	833233.1733	165621.9109	98718.51972	9648254.289	260386.3144	247477.5465	4535213.844	1736752.504	7711026.947	236626.2147
Valdecoxib	299219.0206	906955381.6	1307807275	335909.7408	451236.3007	357004.8452	910658321	376422.6022	295099.024	335383.2925	355893.2203	379163.5876	1195457698	360125.1865	389301.6333	314424.3069	347396.2424	374743.1387	1182656.627	983097310.1	692410.9922	697975.0514	422695.3836	445335.5256	653160.797	462170.1238	457887.2159	379151.9241	362149.8384	380291.3438	431131.9268	379012.2749	335273.9883	891777116.4	379500.685	412721.3036	400187.1879	418782.2541	613112.0336	361260.0778
Vigabatrin	1075381.307	12800290.62	17566654.45	577715.7636	1718133.687	1584921.254	21423785.02	2832485.627	1528508.899	372121.2343	3727246.781	881110.2603	30402150.67	921015.4213	2074713.965	1337096.036	1298632.898	861202.1381	14182013.82	14950786.08	17147141.98	23341012.55	1158208.16	1644977.596	17876950.98	1464921.101	1402462.911	1316634.932	1970851.503	2556422.769	1189512.512	637504.4139	1954286.673	21906406.9	2055945.595	805197.1516	2623811.77	2562218.813	14699569.88	2573061.646
Ascorbic acid	52587.70498	9381342.691	5272270.313	53396.26632	74800.64153	56905.2789	3180237.006	57917.27253	50261.39562	50977.49286	57897.47069	56207.29726	465706.2557	54825.07839	138782.2041	51019.51582	52318.49518	53382.9742	133978.5379	4563396.838	418684.0555	984651.0269	72534.09308	64892.86753	4859391.631	3265701.431	83689.93799	813611.8138	75687.43872	69829.26867	75167.00094	58420.89044	57039.98093	587194.7995	60633.4664	96498.58106	149636.4214	134541.2658	560835.9561	55410.32899
Xanthine	93525.72006	1622096.266	1572951.682	120158.4408	155489.5344	93816.4156	1638295.178	82719.43753	92929.91849	95191.3662	74701.58642	104706.1253	2424092.584	77695.57335	182746.4731	86241.27915	121248.6778	100332.268	304014.06	2033791.344	15131139.48	52076555.77	561735.9556	204513.857	25478683.4	654621.1828	787459.4703	1537492.595	250859.4169	442153.9051	867316.4098	378763.9645	149316.758	3066631.054	164915.2884	154135.1019	9401497.532	15965625.81	2277684.66	246051.7719
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula	Molecular Weight	RT [min]	mzCloud Best Match	mzVault Best Match	MS2	Human Metabolome Database	KEGG	MS2
Phenotype	1	1	1	1	1	1	1	1	1
Nabilone	C24 H36 O3	372.26643	8.72			No MS2	HMDB0014629		No MS2
12,13-DiHODE	C18 H34 O4	296.2352	10.015	89		DDA for preferred ion	HMDB0010201		DDA for preferred ion
9(S)-HPODE	C18 H32 O4	312.23031	9.879	66.5		DDA for preferred ion	HMDB0006940	C14827 	DDA for preferred ion
(Hydroxyethyl)methacrylate	C6 H10 O3	130.06302	6.128			DDA for preferred ion			DDA for preferred ion
11-HDA	C10 H18 O3	186.12559	8.461	77.2		DDA for preferred ion			DDA for preferred ion
(E)-10-Oxo-8-decenoic acid	C10 H16 O3	184.10995	8.008			DDA for preferred ion	HMDB40883		DDA for preferred ion
12-Hydroxystearic acid	C18 H36 O3	300.2665	10.571			DDA for preferred ion	HMDB0061706		DDA for preferred ion
12-Hydroxydodecanoic acid	C12 H24 O3	216.17235	9.387			No MS2	HMDB0002059	C08317	No MS2
16-Hydroxy hexadecanoic acid	C16 H32 O3	272.23534	9.907	91.1		DDA for preferred ion	HMDB0006294	C18218	DDA for preferred ion
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)	C25 H44 N O7 P	501.2858	9.658			DDA for preferred ion	HMDB0011517		DDA for preferred ion
LysoPE(18:2(9Z,12Z)/0:0)	C23 H44 N O7 P	477.2858	9.651			DDA for preferred ion	HMDB0011507		DDA for preferred ion
2,4,6-Octatriyn-1-ol	C8 H6 O	118.04195	1.952			DDA for other ion	HMDB0030968		DDA for other ion
2,5-Furandicarboxylic acid	C6 H4 O5	156.00585	1.553			No MS2	HMDB0004812	C20450	No MS2
2-Aminoacetophenone	C8 H9 N O	135.06852	1.964			DDA for preferred ion	HMDB0032628		DDA for preferred ion
2-Furoic acid	C5 H4 O3	112.01595	1.563	92.9		DDA for preferred ion	HMDB0000617	C01546	DDA for preferred ion
4-Acetoxy-2-hexyltetrahydrofuran	C12 H22 O3	214.15692	9.003			DDA for preferred ion	HMDB37398		DDA for preferred ion
2-Hydroxycaproic acid	C6 H12 O3	132.0786	6.063	92.7		DDA for preferred ion	HMDB0001624		DDA for preferred ion
2-Hydroxyvaleric acid	C5 H10 O3	118.06295	4.792	95.8		DDA for preferred ion	HMDB0001863		DDA for preferred ion
3, 5-Tetradecadiencarnitine	C21 H37 N O4	367.27233	8.426			No MS2	HMDB0013331		No MS2
3-hydroxy-3-(2,3,4-trimethoxyphenyl)propanoic acid	C12 H16 O6	256.09495	6.54			DDA for preferred ion	HMDB0142079		DDA for preferred ion
3-Hydroxybutyric acid	C4 H8 O3	104.04732	2.076	94.2		DDA for preferred ion	HMDB0000357	C01089	DDA for preferred ion
Indoxyl sulfate	C8 H7 N O4 S	213.00957	6.065	92.3		DDA for preferred ion	HMDB0000682		DDA for preferred ion
4-Methylsulfolene	C5 H8 O2 S	132.02459	1.39			DDA for other ion			DDA for other ion
D-Phenyllactic acid	C9 H10 O3	166.06292	6.484	64.1	97.2	DDA for preferred ion	HMDB0000563		DDA for preferred ion
4-Hydroxybutyric acid	C4 H8 O3	104.0473	2.547	90.7		DDA for preferred ion	HMDB0000710		DDA for preferred ion
4-Nitroaniline	C6 H6 N2 O2	138.04299	1.657			No MS2		C02126	No MS2
4-Hydroxybenzenesulfonic acid	C6 H6 O4 S	173.99859	5.619	78.2		DDA for preferred ion			DDA for preferred ion
5-Amino-6-ribitylamino uracil	C9 H16 N4 O6	276.10713	1.702			DDA for other ion	HMDB0011106	C04732	DDA for other ion
5-Hydroxy-2-furoic acid	C5 H4 O4	128.01096	1.55			DDA for preferred ion	HMDB0059784		DDA for preferred ion
2-Methyl-5-nitroaniline	C7 H8 N2 O2	152.05866	2.837			No MS2			No MS2
8-Hydroxyoctanoate	C8 H16 O3	160.10994	7.375			DDA for preferred ion	HMDB0061914		DDA for preferred ion
(9S,10S)-9,10-dihydroxyoctadecanoate	C18 H36 O4	316.26118	9.691			No MS2	HMDB0059633	C15988	No MS2
9,12-Hexadecadienoylcarnitine	C23 H41 N O4	395.30363	8.95			DDA for preferred ion	HMDB0013334		DDA for preferred ion
9-Decenoylcarnitine	C17 H31 N O4	313.22523	7.645			No MS2	HMDB0013205		No MS2
Acetaminophen glucuronide	C14 H17 N O8	327.0956	3.862	92.5		DDA for preferred ion	HMDB10316		DDA for preferred ion
L-Acetylcarnitine	C9 H17 N O4	203.11589	1.342	93.4	97.2	DDA for preferred ion	HMDB0000201	C02571 	DDA for preferred ion
1-Aminocyclopropanecarboxylic acid	C4 H7 N O2	101.04772	0.87			No MS2	HMDB0036458	C01234	No MS2
3-(7-Oxo-1-aza-4-oxabicyclo(3.2.0)hept-3-yl	C8 H12 N2 O4	200.07976	2.219			DDA for preferred ion		C17360	DDA for preferred ion
Octadecanamide	C18 H37 N O	283.28752	12.736			No MS2	HMDB0034146	C13846 	No MS2
5-Aminolevulinic acid	C5 H9 N O3	131.05831	1.285			DDA for preferred ion	HMDB0001149	C00430 	DDA for preferred ion
Arabinosylhypoxanthine	C10 H12 N4 O5	268.08087	2.928			DDA for preferred ion	HMDB0003040		DDA for preferred ion
Aripiprazole	C23 H27 Cl2 N3 O2	447.14815	7.563			No MS2	HMDB05042		No MS2
Azatadine	C20 H22 N2	290.17839	7.659			No MS2	HMDB14857	C07774	No MS2
Albendazole	C16 H14 N2 O3	282.10045	13.685			No MS2	HMDB14659	C01779	No MS2
Benzoic acid	C7 H6 O2	122.03679	1.954			No MS2	HMDB0001870	C00539 	No MS2
Berberine	C14 H16 O9	328.07968	5.771			No MS2	HMDB03409		No MS2
Betaine	C5 H11 N O2	117.07898	0.909	91.2		DDA for preferred ion	HMDB0000043	C00719	DDA for preferred ion
Caffeine	C8 H10 N4 O2	194.08045	5.6	88.7		DDA for preferred ion	HMDB01847		DDA for preferred ion
Chenodeoxycholic acid	C24 H40 O4	438.29834	9.56	86.9		DDA for preferred ion	HMDB00518		DDA for preferred ion
Cholic acid	C24 H40 O5	408.28797	8.716	82.8		DDA for preferred ion	HMDB0000619	C00695 	DDA for preferred ion
cis-4-Hydroxycyclohexylacetic acid	C8 H14 O3	158.09421	8.188			DDA for preferred ion	HMDB00451		DDA for preferred ion
cis-Aconitic acid	C6 H6 O6	174.01631	2.022	88.9		DDA for preferred ion	HMDB0000072		DDA for preferred ion
Citraconic acid	C5 H6 O4	130.0265	1.549	82		DDA for preferred ion	HMDB00634		DDA for preferred ion
Citric acid	C6 H8 O7	192.027	1.55	96.4		DDA for preferred ion	HMDB0000094	C00158	DDA for preferred ion
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid	C12 H16 O5	240.09988	8.167	73.1		DDA for preferred ion	HMDB0061112		DDA for preferred ion
Cotinine	C10 H12 N2 O	176.09512	1.887	84.2		DDA for preferred ion	HMDB01046		DDA for preferred ion
Creatine	C4 H9 N3 O2	131.06958	0.936	82.1		DDA for preferred ion	HMDB0000064	C00300	DDA for preferred ion
Creatinine	C4 H7 N3 O	113.05898	0.891			DDA for preferred ion	HMDB0000562	C00791	DDA for preferred ion
Cyproheptadine	C21 H21 N	287.1671	9.951			No MS2	HMDB14578	C06935	No MS2
D-Glutamine	C5 H10 N2 O3	146.06919	0.859	64.3		DDA for preferred ion	HMDB0003423		DDA for preferred ion
D-Galactose	C6 H12 O6	226.06891	0.899	95.4		DDA for preferred ion	HMDB0000143		DDA for preferred ion
D-Malate	C4 H6 O5	134.02152	1.168	92.3	95.9	DDA for preferred ion	HMDB0031518	C00497	DDA for preferred ion
D-Mannose	C6 H12 O6	120.04231	0.855	81		DDA for other ion	HMDB0000169	C00936 	DDA for other ion
D-Proline	C5 H9 N O2	115.06339	0.953	89.5		DDA for preferred ion	HMDB0003411	C00763 	DDA for preferred ion
D-Tryptophan	C11 H12 N2 O2	204.08993	4.976	93.9		DDA for preferred ion	HMDB0013609	C00525	DDA for preferred ion
Dambonitol	C8 H16 O6	208.09467	3.892			No MS2	HMDB0033942		No MS2
Decanoylcarnitine	C17 H33 N O4	315.24071	7.917	91.5		DDA for preferred ion	HMDB0000651		DDA for preferred ion
3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one	C8 H8 O4	168.04222	7.547	87.7		DDA for preferred ion	HMDB0033129		DDA for preferred ion
Deoxycholic acid	C24 H40 O4	392.29298	9.681	87.1		DDA for preferred ion	HMDB0000626	C04483 	DDA for preferred ion
Dichlorphenamide	C6 H6 Cl2 N2 O4 S2	303.91411	10.098			No MS2	HMDB15275	C07459 	No MS2
Diethyl pyrocarbonate	C6 H10 O5	162.05277	0.891			DDA for preferred ion	HMDB0032873	C11592	DDA for preferred ion
Dihydrothymine	C5 H8 N2 O2	128.05863	0.915			No MS2	HMDB00079	C00906	No MS2
2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid	C9 H10 O4	182.05797	5.09	87.6		DDA for preferred ion	HMDB0000755	C03672	DDA for preferred ion
L-Arginine	C6 H14 N4 O2	174.1118	0.825	92.5		DDA for preferred ion	HMDB0000517	C00062 	DDA for preferred ion
Cerulenin	C12 H17 N O3	223.12085	1.265			No MS2	DL-Cerulenin		No MS2
Citrulline	C6 H13 N3 O3	175.09581	0.874			DDA for other ion	HMDB0000904	C00327 	DDA for other ion
DL-Glutamine	C5 H10 N2 O3	146.06922	1.073			No MS2	HMDB0003423	C00819 	No MS2
2,6-diaminohexanoic acid	C6 H14 N2 O2	146.1056	0.745			No MS2	HMDB0142894	C16440	No MS2
DL-Ornithine	C5 H12 N2 O2	132.08997	0.741			No MS2			No MS2
DL-TYROSINE	C9 H11 N O3	181.0741	1.958			No MS2			No MS2
3,7-Dimethyluric acid	C3 H8 N2 O	88.06363	1.684			No MS2	HMDB0001982		No MS2
Ethyl acetate	C4 H8 O2	88.05242	3.282			No MS2	HMDB0031217	C00849 	No MS2
Ethyl tetradecanoate	C16 H32 O2	256.24034	12.077	79.8		DDA for preferred ion	HMDB34153		DDA for preferred ion
gamma-Aminobutyric acid	C4 H9 N O2	103.0633	0.932			DDA for preferred ion	HMDB0000112	C00334 D00058	DDA for preferred ion
N-gamma-Glutamylglutamine	C10 H17 N3 O6	275.1118	0.955			No MS2	HMDB0029147		No MS2
4-Trimethylammoniobutanoic acid	C7 H15 N O2	145.11033	0.931			No MS2	HMDB0001161	C01181	No MS2
Glutamylthreonine	C9 H16 N2 O6	248.1011	2.218			No MS2	HMDB0028829		No MS2
Glycocholic acid	C26 H43 N O6	465.30926	8.091	82	74	DDA for preferred ion	HMDB0000138	C01921 	DDA for preferred ion
Deoxycholic acid glycine conjugate	C26 H43 N O5	449.3145	8.778	90.6		DDA for preferred ion	HMDB0000631	C05464	DDA for preferred ion
Glycoursodeoxycholic acid	C26 H43 N O5	449.31465	8.133	95.4		DDA for preferred ion	HMDB0000708		DDA for preferred ion
Glycyl-L-leucine	C8 H16 N2 O3	188.11618	0.927			No MS2	HMDB0000759	C02155	No MS2
5-Hydroxyindoleacetic acid	C10 H9 N O3	191.05835	3.825			No MS2	HMDB0000763	C05635 	No MS2
Hippuric acid	C9 H9 N O3	179.0582	5.783	90.3		DDA for preferred ion	HMDB0000714	C01586	DDA for preferred ion
Garcinia acid	C6 H8 O8	208.022	1.253			No MS2	HMDB0031159		No MS2
Lenticin	C14 H18 N2 O2	246.13681	5.428			No MS2	HMDB0061115	C09213	No MS2
Hypoxanthine	C5 H4 N4 O	136.03858	1.519	98	99.9	DDA for preferred ion	HMDB0000157	C00262	DDA for preferred ion
Indole	C8 H7 N	117.05788	3.985			No MS2	HMDB0000738	C00463	No MS2
Indole-4-acrylic acid	C11 H9 N O2	187.06341	4.977	93.6		DDA for preferred ion			DDA for preferred ion
Indolelactic acid	C11 H11 N O3	205.07382	6.642	90.5		DDA for preferred ion	HMDB0000671	C02043	DDA for preferred ion
Isocarboxazid	C12 H13 N3 O2	231.10097	5.695			No MS2	HMDB15377		No MS2
Isocitric acid	C6 H8 O7	192.02702	1.193	95.4		DDA for preferred ion	HMDB00193	C00311 	DDA for preferred ion
Kynurenine	C10 H12 N2 O3	208.08488	3.821			No MS2		C01718	No MS2
L-Asparagine	C4 H8 N2 O3	132.05359	0.898			No MS2	HMDB0000168	C00152	No MS2
L-Carnitine	C7 H15 N O3	161.10524	0.879	97.9		DDA for preferred ion	HMDB0000062		DDA for preferred ion
L-Methionine	C5 H11 N O2 S	149.05115	1.393			DDA for preferred ion	HMDB0000696	C00073 	DDA for preferred ion
L-Serine	C3 H7 N O3	105.04267	0.862			No MS2	HMDB0000187	C00065 	No MS2
L-Threonine	C4 H9 N O3	119.05832	0.858			No MS2	HMDB0000167	C00188	No MS2
L-Alanine	C3 H7 N O2	89.04769	0.86			No MS2	HMDB0000161	C00041 	No MS2
L-Lactic acid	C3 H6 O3	90.03163	1.38	98.3	93.5	DDA for preferred ion	HMDB0000190	C00186	DDA for preferred ion
Leucylproline	C11 H20 N2 O3	228.14744	1.495			No MS2	HMDB0011175		No MS2
L-Glutamic acid	C5 H9 N O4	147.05316	0.88	91.4		DDA for preferred ion	HMDB0000148	C00025	DDA for preferred ion
L-Histidine	C6 H9 N3 O2	155.0696	0.811	73.1		DDA for preferred ion	HMDB0000177	C00135 	DDA for preferred ion
Linoleyl carnitine	C25 H45 N O4	423.33519	9.329			DDA for preferred ion	HMDB0006469		DDA for preferred ion
L-Norleucine	C6 H13 N O2	131.09471	1.993	80.2		DDA for preferred ion	HMDB0001645	C01933	DDA for preferred ion
Phenylalanine	C9 H11 N O2	165.07906	3.986	94		DDA for preferred ion	HMDB0000159	C00079	DDA for preferred ion
L-Prolinamide	C5 H10 N2 O	114.07939	0.746			No MS2		C19781	No MS2
Proline	C5 H9 N O2	115.06337	1.089			No MS2	HMDB0000162	C00148	No MS2
Pyroglutamic acid	C5 H7 N O3	129.04263	1.641	69.2		DDA for preferred ion	HMDB0000267	C01879	DDA for preferred ion
L-Tyrosine	C9 H11 N O3	164.04748	1.952	96		DDA for other ion	HMDB0000158	C00082	DDA for other ion
L-Valine	C5 H11 N O2	117.07897	1.195	92.4		DDA for preferred ion	HMDB0000883	C00183 	DDA for preferred ion
Biotin	C8 H7 Cl2 N O2	218.98527	8.5			DDA for preferred ion	HMDB00030	C00120	DDA for preferred ion
methadone-d10	C21 H18 [2]H9 N O	317.95514	0.798	87		DDA for preferred ion			DDA for preferred ion
3-(Methylthio)propanal	C4 H8 O S	104.0296	2.926			No MS2	HMDB31857		No MS2
Metipranolol	C17 H27 N O4	309.19408	7.047			No MS2	HMDB15345	C07915	No MS2
Monobutylphthalate	C12 H14 O4	222.08906	8.456	83.1		DDA for preferred ion	HMDB13247		DDA for preferred ion
(R)-3-Hydroxydecanoic acid	C10 H20 O3	188.14124	8.513			DDA for preferred ion	HMDB10725		DDA for preferred ion
N,O-Didesmethylvenlafaxine glucuronide	C21 H31 N O8	425.2054	7.523			No MS2	HMDB61167		No MS2
N-Acetylvaline	C7 H13 N O3	159.08968	0.911			No MS2	HMDB0011757		No MS2
Niacinamide	C6 H6 N2 O	122.04803	1.428			No MS2	HMDB0001406	C00153 	No MS2
Nicotine	C10 H14 N2	162.11573	1.482	74.4		DDA for preferred ion	HMDB0001934		DDA for preferred ion
N-Desmethylaminopyrine	C12 H15 N3 O	217.12175	4.837			No MS2	HMDB13839		No MS2
Phenylacetylglutamine	C13 H16 N2 O4	264.1111	5.768	75.9		DDA for preferred ion	HMDB06344		DDA for preferred ion
Oleic acid	C18 H34 O2	282.25597	12.219	84.1		DDA for preferred ion	HMDB0000207	C00712	DDA for preferred ion
Oxiracetam	C6 H10 N2 O3	158.06926	0.888			DDA for preferred ion		D07346	DDA for preferred ion
Phosphoric acid	H3 O4 P	97.97684	0.94			DDA for preferred ion	HMDB0002142	C00009	DDA for preferred ion
Pipecolic acid	C6 H11 N O2	129.07909	1.339	81.3		DDA for preferred ion	HMDB0000070	C00408	DDA for preferred ion
Piracetam	C6 H10 N2 O2	142.07433	0.977			No MS2		D01914	No MS2
Platelet-activating factor	C26 H54 N O7 P	523.36398	10.968			DDA for preferred ion	HMDB0062195		DDA for preferred ion
Pregabalin	C8 H17 N O2	159.12596	1.168			No MS2	HMDB0014375		No MS2
Propionylcarnitine	C10 H19 N O4	217.13147	2.59	93.4	99.9	DDA for preferred ion	HMDB0000824		DDA for preferred ion
Pyruvic acid	C3 H4 O3	88.01597	1.55			DDA for preferred ion	HMDB0000243	C00022 	DDA for preferred ion
Sphingosine 1-phosphate	C18 H38 N O5 P	379.24887	9.167			DDA for preferred ion	HMDB0000277	C06124 	DDA for preferred ion
Proline betaine	C7 H13 N O2	143.09471	0.993			No MS2	HMDB04827	C10172	No MS2
Succinic acid	C4 H6 O4	118.02658	1.959	93.4	99	DDA for preferred ion	HMDB0000254	C00042	DDA for preferred ion
5-(2-Hydroxyethyl)-4-methylthiazole	C6 H9 N O S	143.04056	3.684			No MS2	HMDB32985	C04294	No MS2
Taurine	C2 H7 N O3 S	125.01467	0.867	90.3		DDA for preferred ion	HMDB0000251	C00245 	DDA for preferred ion
Testosterone sulfate	C19 H28 O5 S	368.16572	9.019	81.4		DDA for preferred ion	HMDB02833		DDA for preferred ion
Tetraacetylethylenediamine	C10 H16 N2 O4	228.11113	1.079			No MS2	HMDB0040573		No MS2
Theophylline	C7 H8 N4 O2	180.06478	4.968	88.8		DDA for preferred ion	HMDB01889	C07130	DDA for preferred ion
Timonacic	C4 H7 N O2 S	133.01984	0.999			No MS2			No MS2
trans-2-Dodecenoylcarnitine	C19 H35 N O4	341.25677	8.192			No MS2	HMDB0013326		No MS2
Trifluoroacetic acid	C2 H F3 O2	113.99283	0.797			DDA for preferred ion	HMDB0014118		DDA for preferred ion
Uric acid	C5 H4 N4 O3	168.02831	1.426	92.2		DDA for preferred ion	HMDB0000289	C00366	DDA for preferred ion
Uridine	C9 H12 N2 O6	244.06961	1.886	93.2		DDA for preferred ion	HMDB0000296	C00299	DDA for preferred ion
Valdecoxib	C16 H14 N2 O3 S	314.07255	1.179	68.9		DDA for preferred ion	HMDB05033		DDA for preferred ion
Vigabatrin	C6 H11 N O2	129.0791	1.252			DDA for preferred ion	HMDB0015212	C07500	DDA for preferred ion
Ascorbic acid	C6 H8 O6	176.03201	1.405			No MS2	HMDB0000044	C01041	No MS2
Xanthine	C5 H4 N4 O2	152.03339	1.747	90.5	98.1	DDA for preferred ion	HMDB0000292	C00385	DDA for preferred ion
METABOLITES_END
#END