#METABOLOMICS WORKBENCH BaiRui_20210329_201245 DATATRACK_ID:2547 STUDY_ID:ST001739 ANALYSIS_ID:AN002832 PROJECT_ID:PR001113
VERSION             	1
CREATED_ON             	April 12, 2021, 5:16 pm
#PROJECT
PR:PROJECT_TITLE                 	Examination of Candidate Differential Metabolites for Lethal Chlorpromazine
PR:PROJECT_TITLE                 	Poisoning Using a LC-MS-based Metabolomics Approach in Mice
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:LAST_NAME                     	Bai
PR:FIRST_NAME                    	rui
PR:ADDRESS                       	Hebei Province, Shijiazhuang 050018, P.R. China
PR:EMAIL                         	15822925144@163.com
PR:PHONE                         	18522889554
#STUDY
ST:STUDY_TITLE                   	Differential Metabolites and Disturbed Metabolic Pathways Associated with
ST:STUDY_TITLE                   	chlorpromazine Poisoning
ST:STUDY_SUMMARY                 	Perturbed pathways and differential metabolites analysis for lethal
ST:STUDY_SUMMARY                 	chlorpromzaine poisoning relative to control and non-lethal chlorpromazine
ST:STUDY_SUMMARY                 	poisoning group.
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: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           	-	FCS1	Phenotype:Lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FCS2	Phenotype:Lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FCS3	Phenotype:Lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FCS4	Phenotype:Lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FCS5	Phenotype:Lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	MCS1	Phenotype:Lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MCS2	Phenotype:Lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MCS3	Phenotype:Lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MCS4	Phenotype:Lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MCS5	Phenotype:Lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	FCWS1	Phenotype:Non-lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FCWS2	Phenotype:Non-lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FCWS3	Phenotype:Non-lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FCWS4	Phenotype:Non-lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FCWS5	Phenotype:Non-lethal chlorpromazine poisoning	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	MCWS1	Phenotype:Non-lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MCWS2	Phenotype:Non-lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MCWS3	Phenotype:Non-lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MCWS4	Phenotype:Non-lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MCWS5	Phenotype:Non-lethal chlorpromazine poisoning	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	FT1	Phenotype:Control	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	FT2	Phenotype:Control	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	FT3	Phenotype:Control	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	FT4	Phenotype:Control	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	FT5	Phenotype:Control	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MT1	Phenotype:Control	Other=Male
SUBJECT_SAMPLE_FACTORS           	-	MT2	Phenotype:Control	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	MT3	Phenotype:Control	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	MT4	Phenotype:Control	Other=Female
SUBJECT_SAMPLE_FACTORS           	-	MT5	Phenotype:Control	Other=Female
#COLLECTION
CO:COLLECTION_SUMMARY            	plasma were isolated and then flash-frozen in liquid N2
CO:COLLECTION_PROTOCOL_FILENAME  	process protocol.pdf
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	Lethal poisoning and non-lethal poisoning animals were given same dose of
TR:TREATMENT_SUMMARY             	chlorpromzine through gavage.Abdominal aortic blood was obtained after death or
TR:TREATMENT_SUMMARY             	poisoning.
TR:TREATMENT_PROTOCOL_FILENAME   	process protocol.pdf
TR:TREATMENT                     	drug
TR:TREATMENT_ROUTE               	gavage
TR:TREATMENT_DOSE                	150mg/100g
TR:TREATMENT_DOSEVOLUME          	300ul
TR:TREATMENT_DOSEDURATION        	once
TR:TREATMENT_VEHICLE             	Gavage needle
TR:ANIMAL_ACCLIMATION_DURATION   	one week
TR:ANIMAL_FASTING                	one night before experiment
TR:ANIMAL_ENDP_CLINICAL_SIGNS    	stop breathing
TR:TREATMENT_COMPOUND            	chlorpromazine
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	100 μL of plasma or 70 μL of whole blood were added to tubes with ice-cold
SP:SAMPLEPREP_SUMMARY            	methanol (Vsample: Vextraction = 1:3). Each sample was then vortexed for 30 s,
SP:SAMPLEPREP_SUMMARY            	sonicated for 10 min in an ice-water bath, and incubated for 20 min at −20°C
SP:SAMPLEPREP_SUMMARY            	to allow protein precipitation. The mixtures were then centrifuged at 12,000 g
SP:SAMPLEPREP_SUMMARY            	for 10 min at 4°C.
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	FCS1	FCS2	FCS3	FCS4	FCS5	MCS1	MCS2	MCS3	MCS4	MCS5	FCWS1	FCWS2	FCWS3	FCWS4	FCWS5	MCWS1	MCWS2	MCWS3	MCWS4	MCWS5	FT1	FT2	FT3	FT4	FT5	MT1	MT2	MT3	MT4	MT5
Factors	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Non-lethal chlorpromazine poisoning	Phenotype:Control	Phenotype:Control	Phenotype:Control	Phenotype:Control	Phenotype:Control	Phenotype:Control	Phenotype:Control	Phenotype:Control	Phenotype:Control	Phenotype:Control
Phenotype	Lethal chlorpromazine poisoning	Lethal chlorpromazine poisoning	Lethal chlorpromazine poisoning	Lethal chlorpromazine poisoning	Lethal chlorpromazine poisoning	Lethal chlorpromazine poisoning	Lethal chlorpromazine poisoning	Lethal chlorpromazine poisoning	Lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Non-lethal chlorpromazine poisoning	Control	Control	Control	Control	Control	Control	Control	Control	Control	Control
(+)-Calycanthine	66359494.86	55879052.18	66716185.51	64727640.48	65195655.39	19497673.03	44305208.37	36014416.49	55140746.16	37293812.18	66033549.88	65578046.67	54055895.1	67376357.57	49192180.74	36110546.39	43218533.98	43587312.44	35633048.02	39138920.91	5259378.931	2485302.749	6825293.334	5541305.399	2452068.69	6121326.52	1390549.863	8693133.995	466869.8754	7243166.011
(±)-2,6-Dimethyl-5-heptenal	43248910.21	27642884.12	36918161.6	28322137.35	28715866.7	34094968.6	48177856.03	37166135.78	47239399.75	36514685.89	10311769.05	15679442.04	17612997.42	18408236.95	16606168.51	28265746.4	27203586.94	12158442.14	33362361.05	25226310.04	52818389.16	46757454.16	39017058.26	36045222.33	44425541.71	47693140.11	41387513.06	43735334.07	42206450.27	44482283.69
(±)-2-Hydroxy-4-(methylthio)butanoic acid	1875692.483	1408317.914	2640151.667	1368760.507	1467932.388	1463593.684	3352605.707	2109314.5	2285966.092	2114015.417	731910.3061	869921.9138	918548.3499	820338.4456	904241.4979	1669629.645	1667824.534	547472.914	2556780.417	2106460.362	1566100.454	1467231.393	3641321.66	2248875.115	1293039.283	2911238.902	3653424.659	2585120.307	1893458.644	2666371.761
(±)-Camphoric acid	821651.3447	1542508.746	6116600.629	4134125.47	3857491.708	945080.8314	1059136.834	1409009.327	3425085.706	1469150.304	4782372.897	6761678.742	8958030.613	6750197.632	8392333.669	4945135.512	8224739.236	3203698.694	5858058.784	9016632.186	773461.8286	1122004.953	821976.2747	677713.5535	1093863.403	383288.8165	290855.4008	565910.6744	526722.4535	713165.1962
(±)-Furaneol	632463.3681	641911.8791	1049807.611	271303.4031	1195391.231	935652.1899	1688673.748	1443054.438	274984.3323	337536.8229	521373.2284	694238.3869	693474.2304	1288023.526	822498.6444	581655.8514	1084232.725	297995.8953	1639954.702	1339396.65	463817.7235	488360.7113	451492.1802	409067.0749	578052.7597	316294.8586	506135.1059	466261.2449	505958.7457	653899.2507
(2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid	14373504.65	21585552.2	19701073.93	37550688.66	39030484.75	186425489.4	89641788.64	143085919.5	76913500.13	140886127.9	16832615.56	8888184.565	22032262.97	8176988.091	23007867.2	89485206.24	134705600.2	14445730.79	191922556.3	136932911.3	11904158.33	7682397.83	11675084.91	9392724.941	7817199.462	111906677.4	215285752.4	181552601.6	188651453.1	183742576.1
(R)-3-Hydroxy myristic acid	3969478.84	9364762.409	14995618.25	8665666.987	9096346.865	4086024.951	1479187.562	17966572.06	7493229.101	14781787.29	9844970.815	7458907.189	9285955.664	7643660.418	8363288.123	4777089.802	4682902.49	5519325.441	8675434.25	4424590.734	1924617.995	2279807.571	1984845.854	2161499.668	1611546.917	1075076.836	794036.4921	1606820.459	1778178.228	1502332.19
(R)-3-hydroxybutyrylcarnitine	208268.2777	7637801.4	8632589.259	369149.2916	5804969.021	1328336.271	1016258.758	10562255.68	738110.6987	11024177.4	5891168.296	9880656.453	8147987.687	2901251.936	5887764.311	5158675.512	6309968.915	6155184.926	9086808.519	8886676.729	8421743.378	8324568.773	9094209.378	10412284.47	8396096.146	12535263.54	3669920.927	12151164.48	9462046.011	12936218.67
(R)-3-Hydroxydecanoic acid	1728677.091	4079064.945	4626423.225	4479565.63	4775628.237	2666063.751	1514250.622	6555862.4	3924257.001	6708352.07	4413103.738	2775816.701	5965622.527	3337325.34	15447975.28	4323410.658	4008013.566	2598680.926	4710388.911	4579627.224	11134210.34	15191671.34	15070056.16	12775883.05	14386141.66	10093024.66	5697197.515	8331353.247	8139779.466	9231808.635
(S)-10,16-Dihydroxyhexadecanoic acid	85961.70152	534851.9064	1058659.387	374275.0595	254055.8582	215994.9029	164466.7277	5471665.886	513282.4708	5582381.467	2279792.306	967614.2375	2739556.234	1642066.355	2525257.583	950429.7738	1619100.397	1309027.226	1905333.466	1648305.171	289236.5416	375351.4209	774854.3352	535962.8085	351750.0799	283016.6686	972822.3329	720387.063	633431.5182	687700.5456
(S)-9-Hydroxy-10-undecenoic acid	1228448.426	1099143.394	1111146.052	800568.211	683104.5017	277889.9779	262280.4503	134520.9203	266821.5657	402884.7075	1072635.248	2086770.985	677257.5629	1155880.263	811355.1708	893137.7971	218675.531	344936.8368	132266.3506	665086.3829	420984.9402	741111.9655	755988.224	309802.1727	766547.2786	645563.7063	443706.2467	557128.1691	897081.9234	90693.80241
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol	14702009.95	14095464.26	15851775.57	14002420.09	11206965.44	11060314.84	16817231.2	15635880.84	16736384.74	17146791.91	18684586.7	11856973.15	15710398.54	23435914.54	17501333.96	15818290.33	17220294.45	8902964.471	13057186.69	22905002.11	23296056.49	19275726.48	22341139.24	21711025.31	19129263.55	22351819.45	16293558.34	15995062.36	26109166.84	18537114.34
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose	4514663.556	5171387.408	3369688.16	5011830.607	5227201.539	2522399.471	11534072.02	10345541.7	13480541.31	5674561.751	3220663.936	3085447.03	2783620.829	4126350.056	2860369.181	4954592.922	5026065.3	760448.2482	5960266.548	4387991.163	3719104.806	3097848.547	3549060.676	4103546.974	4505489.422	3669352.758	7222141.317	4092508.551	4511343.276	4182183.946
10-HDA	7332283.654	13104559.09	12599217.42	12722891.26	13241862.26	4960219.866	8713577.4	12558654.32	11642838.45	12918219.52	9123493.588	8912003.257	12340100.62	8964435.311	11585130.89	10069603.75	11599981.15	4736158.782	8570822.312	12356870.29	37325253.24	43144954.32	45015528.82	30738871.75	48193640.85	19922938.52	25415963.29	21022265.17	20290369.23	19636155.69
10-Nitrolinoleic acid	6732751.276	8114999.753	10072704	9351066.18	9591180.271	6577836.044	6560774.357	10565534.52	7877545.384	10235495.66	10222019.75	9905821.244	9655406.086	10164077.65	12515860.24	9349532.325	9060284.18	4619324.902	8155701.448	8561216.103	18526511.61	11105144.31	12029914.83	12360240.4	12710291.59	12448423.68	9234214.953	7635999.685	17882917.28	8073881.538
11,12-Epoxyeicosatrienoic acid	1333260.094	809485.4596	2752612.469	5524092.476	4309110.126	11931404.42	2012238.29	22914994.58	4268994.817	24934258.09	731130.9697	535412.898	1064937.552	2347809.974	481817.7833	1397265.445	2116766.535	640010.887	3504632.628	2093485.139	13350945.22	1875753.285	1723596.595	1695841.089	1930660.038	961027.6977	740794.7306	1554244.179	803779.1858	1730312.723
11-Aminoundecanoic acid	11921369.02	15646332.62	18209421.21	12591200.84	12715116.74	9655375.818	11204890.69	15059622.79	16734552.76	14174202.53	12898006.98	17126929.55	17521896.44	18003333.5	15759902.86	17065935.87	12371991.93	10041331.61	12365753.49	13051378.02	35663581.77	18047321.6	18957784.29	16589103.39	14881781.02	21241487.45	15113523.15	15758414.78	21134059.26	14535747.28
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol	4646278.684	1713192.147	2827638.414	2253901.577	2212732.863	41728.23512	317152.6371	123419.7538	56341.18849	225727.6975	4160955.651	3037486.22	2567836.716	3502712.73	2798733.249	35525.63161	95283.08648	1523312.656	37493.7575	137943.9873	265086.5046	128042.0922	457161.1614	345151.4998	184971.8356	72759.3159	39532.36507	56064.16681	31996.57347	90786.75048
12(S)-HPETE	296561.2777	674423.0566	1135139.223	1711137.134	1677747.031	1650472.813	378379.8826	3258098.382	913182.6279	3638827.519	1683092.548	255077.4332	296698.3291	1038020.246	439852.2047	452821.8078	295840.2208	391908.5373	1463091.197	315975.6882	1513708.458	1345246.965	1254983.11	1484039.599	1380107.336	1309564.043	2204041.515	1090949.763	639781.4435	728904.058
12(S)-Leukotriene B4	319107.5778	1108558.735	1295472.263	1071290.936	1320553.041	557076.028	1009898.991	1627119.939	1006998.769	1017619.038	927480.0779	692839.1259	1020686.275	423809.3543	1268131.606	513629.3312	449891.847	313879.5176	927899.9915	448952.4659	791971.1251	1003646.881	945327.3651	632198.371	831550.2529	175525.6994	690783.983	896009.5169	490124.7969	572210.123
12,13-DiHODE	33534048.09	71941652.12	99942670.5	88539437.93	87267443.9	52399795.38	37883785.01	198975719.4	77515137.9	163855913	100731944.6	83381733.02	71141921.79	88220087.49	76098439.61	77144613.36	72038467.48	48749912.06	82829879.77	78969894.67	76119169.12	89969217.15	90325297.94	71564102.87	91000089.13	72367688.8	70972653.78	65096680.14	59719570.72	71676342.12
12-Hydroxydodecanoic acid	8015750.165	17469647.88	31096323.42	16165714.75	17202403.34	6002913.254	1383354.79	46443884.96	16637151.19	46928972.35	25788107.11	17661034.45	22151964.94	26864124.01	23811782.45	13627081.51	15245982.47	14359966.68	26279567.41	14620941.04	4529062.562	4616335.33	4407526.253	3770368.226	4109242.179	2179388.688	1658612.6	3778702.145	3910157.93	3586444.325
12-Hydroxystearic acid	25587544.61	26636161.91	23603343.47	40752043.5	40024922.74	25065525.48	22461228.43	30083029.98	24306650.54	41285412.39	28963501.74	32786091.38	24521003.2	31308003.52	16983228.81	28767312.15	24234805.49	19195647.87	34028233.26	22602556.14	39298674.78	37233109.14	26654138.37	30737035.51	32327334.95	25887394.72	24502187.94	20057557.32	27431153.93	18974089.19
13-HODE	10819220.86	23547884.13	20204095.93	23070883.43	21587171.93	16254411.05	14325022.18	19960733.74	16674889.04	29412139.86	16682913.76	27483616.56	15170469.47	22046439.43	15508919.29	17760528.37	21976016.58	10110935.9	24780686.18	20763912.6	27958198.73	35595875.22	26790732.87	25990202.17	27237120.85	21313646.39	22226319.44	22023298.32	22647722.7	22910178.8
16-Hydroxy hexadecanoic acid	7541101.511	18891480.23	20105168.27	17151091.58	17477096.32	7566578.487	3155470.263	16445865.16	13343956.64	16079144.3	19582756.55	15784087.02	12380413.11	17966527.98	13513076.94	8185484.963	4644957.28	10091458.36	7763838.741	5032535.22	3517640.404	3762276.776	3727293.402	3800415.135	3374085.348	3282708.5	2044842.234	2546560.559	2591389.372	2994925.764
19,20-DiHDPA	1112210.851	5090356.881	5388502.194	3669811.513	4906217.31	1703286.737	3253727.708	8142082.691	3393446.999	8925881.748	2147019.098	1695017.146	2156070.299	1229236.427	2740910.706	1291702.73	1062513.459	912853.1918	2687870.618	1179885.648	1543613.938	2247455.204	2733477.542	1939625.933	2272876.01	1534342.246	1491482.575	2042782.254	1368255.725	2429055.348
1-Aminocyclopropanecarboxylic acid	13180913.79	17466860.22	15459379.8	13668005.77	16133522.61	10586311.86	18571903.95	5238266.659	11876484.3	7242629.373	15707274.57	13894820.73	23473329.97	19357853.26	17259714.42	8777619.247	9528307.241	19844659.77	5642695.678	9658484.561	17631176.94	12637179.7	10938965.86	10412200.1	16461639.43	9250935.027	7915071.946	8358462.946	11059152.09	10223861.57
1-Arachidonoyl-sn-glycero-3-phosphocholine	2751563371	2490068521	2793229555	2905540388	2987949321	2058100643	2304341570	3897674016	2533201090	3696745376	2277772269	2648016452	2550850821	2227544920	2485920855	2275191146	2982603194	2150483492	2904780230	2684473222	2611354737	3175596480	2985805464	2545427383	3392930589	2912281686	2505634592	3760243690	3187284749	4096991773
1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine	579022403.1	444028518.4	452415246.7	537031496.2	519070650.7	386416642.2	526550272	396377915.8	228612215	374237501.1	395292132.1	315740055.9	355779380.7	411276214.8	380213735.8	498030722	429304671.7	287536983.9	547135428.7	424616496.1	348063662.2	442465643.6	453357161	333580350.5	403254745.3	494339577.4	414135074.1	424216896.6	439853609.2	465054739.8
1-Methylhistamine	36770045.48	14855277.51	19091028.02	7066668.199	6471369.828	4044228.782	7011645.678	6971939.715	4936355.043	6295566.82	6143606.939	2458967.473	1567675.075	8320734.984	1742939.428	1202460.049	4938664.634	4135093.953	3845655.015	2886629.225	27707851.2	23970104.77	11124976.48	14995973.42	21893579.27	4546199.972	1166150.176	1087552.218	1136296.5	1115879.611
1-Octadecanoyl-sn-glycero-3-phosphoethanolamine	134061505.4	115236874.4	108500206.2	120404624.8	112327372.3	133124131.9	83777010.46	117240813.1	129050278.3	112633986.3	112930169	93355883.97	65330579.8	136724502.7	84823657.89	113124641.2	176758483.2	68345022.87	130944743.5	160312868.2	107528891.8	77578385.79	134246156.5	87928716.44	75844856.46	138183704.5	98871745.72	126250133.2	124756795.4	123286765.5
2,2'-Iminodipropanol	202876314.4	215053279.1	124661202.1	173580125.1	206369467.3	22879172.85	98556803.96	43917757.02	32861741.28	39572362.54	20506688.6	90268226.05	79642608.12	176207898.6	48046170.18	22005889.93	71912353.3	26850901.04	24858735.54	63521673.74	104488499.8	96323098.34	185220196.6	151484553.3	158905378.1	37254072.14	26517024.16	14693305.99	37021101.04	16470202.64
2,4,6-Octatriyn-1-ol	30109912.76	18176375.81	14521179.67	14200361.58	12699341.99	4152099.676	72522179.68	20741313.75	25383726.57	22888023.11	6821337.264	5718030.945	7162063.024	9062395.572	8019796	11113750.58	15350453.96	17935369.89	34336664.11	15163737.48	55555026.57	21981583.07	30050513.27	19982218.08	24619834.83	20499820.13	14503309.22	15879707.85	17678248.52	13928329.76
2,6-Di-tert-butyl-1,4-benzenediol	1291740.594	2432646.509	3203476.889	3518342.418	3158941.933	854908.9396	2420777.734	3128907.63	3583794.731	2727930.485	2022951.979	2081279.75	2087830.361	1039813.046	1379567.665	3632875.747	2489433.553	761104.3004	2676230.13	2412096.715	789608.3222	2078478.358	1794248.492	1479800.979	1041931.327	2926848.01	3774528.164	2607093.525	1863366.936	2697165.594
20-Hydroxyeicosatetraenoic acid	97621.86805	150122.4371	109010.0983	713630.9283	97085.57995	453638.6699	192077.5844	369615.7917	156006.8007	1123406.453	313767.4721	252613.1394	619682.5055	588940.2754	866389.2318	341644.142	83876.91073	467259.5655	584580.2409	269186.801	400243.6647	430042.2233	570585.8215	322922.6683	398560.4989	153373.9277	45736.56876	266035.1407	375296.2734	264369.9753
2-Acetyl-4-methylpyridine	27425141.3	14721209.46	11124131.09	10963089.9	9361037.771	2107682.044	66816739.11	17537083.21	22464652.89	19826431.72	5038062.682	3830838.201	5387851.034	7254439.116	6237964.507	8835639.313	12006355.74	16200707.48	28965836.74	12310519.11	33521764.81	14876127.08	24175698.2	16096702.71	16077361.07	15516209.97	12438663.6	12925526.33	13428615.66	11320347.56
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	6819736.263	7568514.946	5958443.619	7284379.331	6484962.356	3986349.618	7897879.694	6837895.287	9565967.934	7324246.557	5469713.933	8469622.099	7392848.971	9836096.073	7300462.94	8035016.192	9118633.027	4608756.041	8161677.094	9312479.127	13143819.01	4994317.776	10183361.15	5384001.549	5423109.069	11494526.72	8225919.92	6951403.345	11559307.19	8514776.326
2-Dodecylbenzenesulfonic acid	38467432.25	39444169.63	46959996.57	37834529.14	35182647.7	20225084.21	27526056.44	38162187.81	31664441.5	36998536.32	40875651.45	2314228.305	41725761.97	34245931.37	41285120.26	44940153.83	45600170.75	21195836.8	38967805.51	46883188.55	29991831.19	9006219.092	12072876.88	55504413.83	8050225.732	28831155.65	50229861.61	28284130.39	58393313.76	38248682.12
2-Ethyl-4,5-dimethylthiazole	19061958.52	12664649.69	24440027.17	12251412.58	14145571.31	21295087.42	34421588.4	23365909.5	38449179.85	22619053.69	14576668.52	21128972.64	8489582.487	26198289.9	10222995.46	11721058.01	16754654.03	15665418.56	17524356.51	20688616.17	11160591.74	18617315.4	22275357.88	18456920.66	18775145.28	20932738.12	25382897.59	20778422.33	23402975.7	17674108.87
2-Furoic acid	17253340.16	12825032.22	13112892.72	15955225.5	19411464.25	11393795.92	19971852.36	18534454.89	12856301.06	22110702.78	4944565.27	7579374.303	5528752.48	11136504.95	6692134.225	5189477.194	3875476.005	6825786.989	8531227.226	3296269.798	6078074.086	2854608.112	3944774.131	6087156.856	2406100.836	4936748.142	3456525.483	5873270.204	2668574.783	10625405.96
2-Hexenoylcarnitine	95023.44701	435046.0394	424333.2432	191590.8291	269139.0637	1312442.695	2340163.124	1569967.303	1835084.228	1881049.335	319041.4009	198262.4516	291792.5905	308474.501	199286.4617	2393416.035	1105129.594	120394.2054	1748320.919	1063063.462	123398.6693	114807.3592	94861.3966	64380.90795	126800.839	1034871.939	670063.5222	1357382.823	1247036.079	1120215.527
2-Keto-6-acetamidocaproate	2868698.78	2720667.462	4601798.825	6943310.302	7019489.142	3610635.444	5269937.653	5395607.557	3409063.123	5434940.596	1186161.352	1070875.042	2011391.336	1777733.833	2291510.839	2023678.19	3104291.287	271389.7695	2641131.103	3018235.369	1579192.362	1307427.045	1727537.386	1325077.791	1405718.587	2126424.937	1688315.599	2723531.953	1959880.877	2858896.851
2-Ketobutyric acid	102917822.6	76713086.16	73351054.98	70040157.43	78015818.85	64975051.42	144366968.9	86811676.89	152801565	86432780.24	49946582.98	53321937.14	60176366.72	67941224.67	61676584.22	82867019.19	91510744.77	47667901.38	156815174.2	95032693	133427462.5	107773652.3	45656457.6	72226017.29	96064271.68	68753437.1	89696739.37	97750820.91	84944945.8	95680595.2
2-Methyl-5-nitroaniline	60800534.57	88529980.58	92179721.31	104192772.7	130547860.1	28403107.89	47933746.1	61694309.4	73101777.87	63742838.06	57179416.36	74412226.3	70148116.57	77922645.16	70101809.56	36492770.44	32713308.01	39167347.4	49987340.28	36884415.9	20632351.73	39876039.23	42214567.82	42574348.07	31302967.34	25021847.62	40245977.57	39189982.94	27774998.34	45756524.75
2-Octanamidoacetic acid	4660581.142	12152640.59	21695452.05	13089715.21	16112695.58	18252968.12	18630857.71	73303390.25	19675345.67	76900456.62	27365668.91	16225277.39	37857466.08	22870550.02	40004491.69	33711845.69	14516250.33	20688172.38	53889489.94	16847543.64	1887376.988	3072397.39	5888420.139	4430175.761	2467217.777	3477180.248	6772005.755	11402687.82	11476379.21	9747808.816
2-Oxoglutaric acid	107486118.1	99271968.89	84492738.85	79721786.02	80583107.5	116327798.9	108286387.4	154208237.1	118069163	152865953.6	68018128	64800419.37	54027150.14	88445028.05	49187719.71	75165688.39	82792581.58	91027411.03	141544135.1	91273403.32	63799553.46	39479644.27	40331331.18	44839677.87	36380873.12	89660789.55	132671394.3	133598548.7	88630316.18	155225983.6
2-tert-Butyl-1,4-benzenediol	2962774.319	3525926.018	6311433.308	6419623.572	6773181.448	2530872.838	3813350.166	4618896.6	5315913.789	3587953.17	6431178.123	5729377.448	7254263.229	6206047.989	7668515.64	4155521.661	4134420.226	2870056.509	5134377.285	4424124.653	3728101.588	4854833.903	4630404.427	3419657.862	4088098.804	3284034.011	4667030.911	3601560.749	2769964.936	3488862.54
2-Tetrahydrothiopheneacetic acid	2273241.439	4138889.12	8983183.033	7034207.559	6020037.609	1867321.395	3435757.721	3235863.755	3964491.983	1228209.969	3545215.288	4098575.928	3880543.171	3760801.454	3729978.388	1672014.844	2292093.819	4882841.663	4174344.715	2462873.717	957933.4373	615944.2644	635791.2917	1209572.746	916198.5395	1282197.013	1409352.692	1278851.983	945937.0652	1079234.527
3, 5-Tetradecadiencarnitine	6989952.249	10046018.98	21851116.19	12753753.41	12207281.22	7911371.589	2534163.248	24087459.91	12476608.58	23253729.04	26471075.74	28678342.21	27988934.74	18668463.51	30092032.27	16717205.68	16624076.55	20203198.13	37639013.49	17161596.05	5497511.775	5720662.854	8069226.285	5936886.434	5059084.45	3606990.248	1362917.172	3690811.371	4632977.191	3485544.033
3,5-Dihydroxybenzoic acid	12414610.37	16950497.99	14666154.17	28046925.23	28166148.2	9583712.386	32169702.53	17903652.77	40285686.88	17684810.22	7659310.509	17900765.3	8670678.548	13142151.2	7885723.502	22802640.17	14488112.61	7108834.846	13901505.4	14783889.71	15076418.71	13059409.54	12378982.23	13887359.07	13713303.22	24131590.62	32260536.91	13077247.17	20394500.95	14189414.68
3-Carboxy-4-methyl-5-propyl-2-furanpropionate	250829.7627	760040.9347	549430.4858	800813.3931	828832.2904	251337.5034	695800.458	611264.6432	755090.1842	723190.9381	589674.2186	365573.1205	748392.4445	887609.6077	528846.8723	781936.7999	647985.3906	232704.6846	543062.5958	663555.9184	557805.0565	706934.5993	793526.2137	634290.1779	708406.1117	958972.4345	1119519.691	885996.2266	719139.1421	717833.4753
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid	2895204.727	3611643.11	3741193.627	5096246.606	5121630.338	2536916.245	6132054.615	3308455.208	4673573.452	4096129.357	2220839.975	3741278.745	3177095.922	3382599.571	4125247.005	3417676.273	3652686.526	2997503.974	4240393.927	4443319.961	3477256.37	2622067.262	3053186.797	3371310.432	2760590.665	4178523.382	4729041.94	3563621.565	3610132.168	3906276.017
3-Hydroxymethylglutaric acid	14409387.35	24466666.91	24437637.2	18792216.45	20297930.24	10054457.26	32801830.01	19622110.42	26213712.46	18615954.96	8036191.046	21108574.98	9391886.677	7487035.867	6113674.821	4421064.746	4346645.084	13883573.27	8411376.034	3719123.966	6394957.404	6938309.094	10782208.32	4909901.929	9013406.025	4084284.732	4600941.703	4450108.476	3385574.365	12703759.47
3-Hydroxysebacic acid	20429316.35	20089947.75	19361538.34	23122285.25	23084189.75	16104050.52	24891884.08	23663385.01	25825488.68	25458946.29	20402708.77	25257748.04	25468051.36	28815422.75	24041370.77	24815055.99	27979649.1	16903708.22	24174786.04	28100846.09	41107097.75	29492504.42	37163481.7	27632594.86	25929148.83	32560152.48	27824177.76	28242259.89	38321612.68	27539807.74
3-Hydroxytetradecanedioic acid	1513346.952	2085866.241	3321719.637	3347190.994	3351706.533	1913469.099	6925815.228	3671270.097	3056642.876	4058739.232	3236737.708	2661996.674	2815555.891	1837278.553	2610539.056	2333062.856	1495911.864	961232.6379	1535200.161	1915219.469	12458373.12	12143740.55	12648449.46	10459306.56	12145657.55	7522915.342	6757323.422	6021611.086	5810422.647	6058036.646
3-Hydroxytetradecanoyl carnitine	1421604.498	2406365.761	738767.8018	3384865.3	3368451.343	1475456.693	599109.3331	881900.1647	626070.5763	819731.2242	9380598.248	9660427.375	10494365.43	5148481.693	11146948.12	5425678.388	3762067.065	5541333.759	5920447.634	4311507.188	947464.5296	575255.8951	1745294.416	874409.699	395299.1729	1654612.764	379859.9681	895664.6676	1863144.048	979485.7637
3-Mercaptohexyl butyrate	37411809.22	27164441.95	46433503.56	21793712.55	24616331.5	36394329.64	55615316.01	44901552.13	47817656.28	38030866.99	61935218.51	72759307.18	58106810.9	51630346.22	64985998.96	50294045.83	66885291.42	37149425.38	69264775.99	65773790.25	95405243.33	100764228.9	105535637.5	91301111.59	97666159.76	111065340	112496476.9	125008199	106211994.2	120064584.2
3-Methylcyclohexanethiol	1562581.141	1441874.456	1635939.362	1732315.791	2738198.905	1281461.357	1960892.848	1184926.881	1835526.506	1533031.339	1096666.867	1477357.361	939736.8644	1809638.529	1214429.87	1367802.107	938393.145	1505827.213	937809.4737	1356651.192	947262.6525	664935.2564	946990.1631	866686.1228	791653.6874	1227136.765	1906271.273	1345358.051	1404397.055	2105126.351
3-Oxotetradecanoic acid	23496257.07	49631082.09	149650381.9	65188748.65	66669809.37	12692040.62	5740818.548	104942249.2	32594308	104251963.9	115585279.2	71609156.37	143316668.4	83500367.25	129403501.8	35805358.43	50129992.19	70050276.39	62378490.18	55992096.67	15827848.65	8299121.192	11571469.55	10521010.05	8691218.006	2191671.839	1758832.392	6736929.369	3361982.678	5365046.88
3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile	264144.3054	257943.7535	266775.5218	249338.5746	234922.4919	303464.7981	297870.0915	294669.5188	283809.9074	284297.9631	74300.85372	78987.74985	78228.79165	77875.7718	75278.10127	286533.8574	209080.8927	81692.91086	208784.8437	434639.9894	68907.95929	67739.5611	77002.95194	69061.2461	63924.51093	85236.10119	70670.61231	77183.67681	73218.11144	70419.59513
3-Tert-Butyladipic acid	22871200.67	22304563.59	30241124.2	37986383.71	38512698.69	31285661.29	61360928.21	71667112.27	79290285.73	79669932.66	24650131.54	39475531.66	29230561.42	41768590.3	27870937.38	83566671.83	72678630.43	18338832.44	80488239.79	71812070.66	20284669.14	21547184.67	20890392.21	15841777.78	20258011.59	32503472.4	31571355.67	32717964.45	37767071.07	31625466.83
4-Guanidinobutanoic acid	2318019.178	5363606.622	2947500.263	3304895.264	3290842.573	157666.2824	16628111.01	6589482.386	5008310.436	7259664.501	1168888.222	1267321.897	1125440.072	1279617.606	1279175.255	2150416.42	827928.9022	1095952.876	1332380.358	1022804.495	7054419.357	5498702.457	6776256.312	7784324.415	4526706.785	12840597.16	18912903.47	17190416.09	10135889.36	20053190.9
4-Hydroxy-5-methyl-3(2H)-thiophenone	11412496.55	6341088.06	12848285.8	5564174.487	9802124.107	14189802.29	15706043.69	5578854.921	9140804.03	7964194.192	6014321.132	2242679.593	5545351.085	6741601.265	6872107.913	6157683.262	5714056.947	16392063.49	5231579.486	6368913.002	4996674.116	6982566.362	4448307.501	3714676.122	4971334.961	4843387.152	5974414.886	4671196.402	6764587.179	8707173.302
4-Hydroxybenzenesulfonic acid	39493388.21	77422837.77	51345622.76	98191592.64	104611794	129716774.1	149925636.4	334921257.2	200916356.4	325157614.4	72765.80474	71699.48444	69133.13023	96296.4113	69292.08126	81369.53742	54926074.76	64133.0075	98030.79345	84651.64191	105055.2374	87427.32794	97377.58773	76269.43256	83968.48034	91541.46247	75604.65774	143155697.3	138594.0695	117082.6857
4-Hydroxycinnamic acid	291954501.8	215789160.5	173100991.8	135198401.8	137342951.5	12643892.41	672192531.4	266976188	317351672.9	278571044	72242819.92	51094178.02	96480975.36	128930216.6	103973602.6	125104840.6	142085187	152112638	293663279.1	142797616	297151642.1	148545106.1	191779013.7	241052534.4	163569762.7	203595083.8	204115967.4	233282034.5	230025963.2	236070753
4-Indolecarbaldehyde	21012283.06	13846987.49	32473063.61	65215012.56	63399140.48	82671889.42	162110431.2	187552847.3	25585886.07	186053867.1	21536273.8	41482477.08	21963488.75	33620296.94	21481104	42447558.16	77158719.35	18883258	85787679.94	73498567.6	31813629.44	21163081.02	30007149.45	25174661.78	22138546.18	93861702	141465807.7	67300815.24	69090027.75	70370266.34
4-Methylene-L-glutamine	95051307.78	95254303.56	83290623.4	100232155.4	104922386.8	91266540.62	198828925.2	101998714.1	129947801.9	99142644.17	45703057.59	39742914.83	73250070.21	69010452.37	80493068.89	91723195.2	101605397.6	39366703.13	104110673.7	102903482.6	164734383	119273861.1	114182184.5	134906991	120383079.1	166756268.6	174494682.3	101272763.8	149747164.1	46890326.07
4-Oxo-L-proline	55712266.88	79739674.49	81052611.55	80974851.66	94126302.59	69428573.05	86506284.21	169441092.9	54837588.77	167753114.6	48163114.66	53840112.33	49621898.2	63796198.03	48264709.39	37881342.02	57334975.64	43721892.67	68983531.06	63757153.06	70052872.08	54395346.44	70416330.49	67681166.65	49340799.09	46391540.5	55400833	71759578.68	58573547.43	78211787.06
4-Trimethylammoniobutanoic acid	17648009	15968477.74	17900289.31	12769011.19	15385298.41	24303669.88	50304865.56	13781203.63	37896938.11	12967996.53	13444765.23	11975086.58	18625666.41	12096562.31	16608762.04	20877306.46	22677365.19	19033435.6	29405153.32	18019394.51	40186988.16	48763645.5	47322865.82	45990395.72	37434678.2	40039254.1	83847750.65	53154494.9	68179773.15	64917281.53
4-Vinylphenol sulfate	3409506.823	4107334.683	3617050.55	3142422.982	3091728.636	835701.5748	3530142.711	2215173.553	4565445.538	2274826.77	1413901.146	1779183.295	1074256.103	2187464.396	1053574.674	1917357.655	1097174.791	766576.6819	1117551.586	1205427.755	2943779.807	2738256.396	3196198.261	2764052.817	2471020.321	1682482.861	3355652.115	1708619.422	1535149.442	2022407.83
5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid	1114634.658	776095.6332	373287.2308	1404929.578	1555007.056	445293.6116	2593501.368	1490071.63	1806180.242	1561207.436	52286.75613	53468.91962	50637.12084	53024.67595	49875.35898	364963.7468	59906.70408	49748.2385	852806.9949	344772.5907	50017.59644	50478.69649	50949.89447	49635.44274	49302.46958	324707.8425	52809.71913	51772.10746	53198.07487	54029.84464
5-Sulfosalicylic acid	1191995.781	1435651.393	1386761.682	1264943.926	1436893.839	1978582.545	2599629.912	1846947.001	2569831.841	1915747.538	1391537.663	1864468.008	1392451.054	1753958.103	1176462.874	2084003.21	2038360.519	1159107.595	2864177.393	2234527.131	1797898.441	1098478.785	1803687.842	1914817.684	1365059.707	2280967.104	2432827.565	2567072.987	1757104.907	2345923.957
6-Hydroxypseudooxynicotine	2619659.125	2637525.163	2331553.767	2436409.754	2707455.383	1799892.86	2732164.249	3145040.725	2988427.434	2650817.109	2542945.677	3023672.891	3333056.303	4989895.094	3102762.976	3095872.745	4053644.704	1551238.203	2509087.437	3685754.586	5267112.452	2933888.738	5316221.309	3105410.102	1978632.341	4639440.903	2491851.703	3680177.228	4849597.216	3593648.527
9(S)-HPODE	9025191.194	25343006.43	37936223.18	28341164.75	30497232.18	12630042.88	35145201.86	43824395.3	33742163.33	42951242.16	21051390.13	14347821.4	18343717.28	15406523.53	18975375.81	10469481.48	7857554.734	14008156.47	19932140.09	9632825.364	19505966.62	22153695.14	19683270.86	18252802.23	23448959.57	16705155.63	16292137.94	12173885.01	10867082.74	11736500.08
A-12(13)-EpODE	2171252.119	2283255.469	3033055.73	3203619.065	4040636.419	2242005.516	2286702.307	8542166.644	5669631.845	7125606.642	4083091.402	2067862.99	3664045.653	2702982.724	3813998.136	2595389.113	2330232.061	1800586.458	4317375.222	2752724.425	3581105.637	6420001.193	5737358.462	4477106.621	6913411.489	5622324.531	8039186.655	4240295.386	2601448.822	3368619.454
Acetyl tributyl citrate	1877018.675	1480636.293	2784429.437	1889022.415	2036435.849	278272.84	522379.1388	518039.0118	1045864.125	256340.4555	1725200.543	1331041.853	1487830.101	1201364.116	1795846.312	507444.9306	494893.538	776218.9296	665455.0042	494498.8513	1485533.534	1108505.002	1665738.795	1155574.426	1285939.766	370075.9721	202073.3358	389614.2798	165255.2181	155851.8502
Acetylglycine	30492067.4	25810750.72	30129751.62	20609879.72	22324489.64	62574894.69	63081987.3	36671774.8	36750980.33	40934090.78	17626046.05	16806647.88	26538383.39	32589927.31	35083014.58	34305538.59	44414917	22898326.98	54232592.09	43674033.35	32202175.23	19992300.24	24462919.52	23240779.96	19970974.81	51386361.27	47593017.67	50420321.14	31501661.09	42612352.7
Adenosine monophosphate	3533274.238	2681508.453	4786955.468	4133810.847	3589242.434	9868813.418	5348752.259	5165185.455	3370868.292	5602798.007	2490430.104	3108013.474	3254277.317	3845086.91	3336196.943	3192584.308	3713781.74	2975795.318	4777432.136	4330244.549	13613177.88	666889.9628	1598144.828	1469871.25	1502011.979	11665231.58	2740784.385	3648172.806	2062646.315	4371561.385
Alanylglycine	115102452.4	99742342.99	386913593.4	110885984.3	250633817.5	136707809.4	244730926.2	153175882.2	137290007.3	130168093.2	112633165.2	79989928.22	138839894.6	139464196	125122442.4	117995978.5	128398586.2	99529569.26	155588556.1	110430982	165270799.5	90184259.8	190853218.2	120809456.9	101289904.2	127543115.9	101928598.9	135784826.5	141616431.9	160981154.7
Allantoin	167669612.4	154560378	162866900	212118000.7	181373277.6	268511901.7	284541541.2	226353367.4	163656426.8	241971610.8	112497172.8	145978451.6	168940268.1	250467560.3	175395763.9	171894090.1	206266269.9	163258446.3	214824198.1	212829376	72746424.37	67753904.67	83899637.56	77403340.87	68417067.34	87091255.96	78675957.3	97270600.21	60466476.64	104978048.5
all-trans-Retinoic acid	6382329.821	6019330.891	9874074.499	9005853.685	9886515.31	6286187.89	7311026.456	7684064.305	6273083.633	8292811.644	7719176.652	8548133.137	6720439.531	9372487.433	6404687.695	6593385.618	8260593.324	4849641.795	7567980.741	8146435.868	6210225.312	12667627.45	12805289.26	11255327.14	12271161.26	9473095.099	10195934.37	8057878.186	8150900.344	8484149.043
Amidosulfonic acid	15677484.82	15251716.18	17080520.62	13517691.85	19741315.33	9821268.858	19472986.78	13734154.46	11899484.07	16434556.28	10821148.7	13659559.19	7493010.675	16811680.75	8634092.023	7287318.077	5265604.555	9539297.495	9955798.003	7480024.462	11668458.97	5305648.795	4302778.7	7439995.332	5228640.787	5718310.352	4805977.575	7060861.097	3492377.498	11509658.64
Anethole	601398.364	388730.9094	411286.2488	498306.6933	618900.1732	312163.1799	647380.1901	633734.1907	596880.2901	722865.5855	335253.0687	485928.4221	476312.2671	813961.3439	552381.7687	630571.346	853165.5524	330281.2847	712679.6172	906102.4567	1251051.446	435422.8207	1061044.905	644489.4137	417686.6887	964074.696	871892.5383	744916.4419	1209123.524	649301.9719
Artemether	6166220.251	3186700.943	4043134.125	3884968.157	4150445.995	335231.6809	865557.9684	311912.2045	607930.483	351087.7289	1288014.719	2629516.519	1320224.702	6053942.153	1881317.484	75504.36663	245037.3009	905687.2431	360089.9173	170124.7178	154040.8289	645025.2402	473345.8414	369684.4279	592874.0149	149329.6375	225538.9787	224909.5478	126166.2431	174615.1582
Ascorbic acid	123861835.7	203892007.5	188343821.7	55738547.66	48663892.7	19032033.63	210498243.6	119337126.4	172576282.7	128593760.8	114387263.7	52508909.15	116091909.9	78030635.02	132787030.1	91597799.43	30479494.88	49117594.24	126817360.2	26394144.78	15968259.28	143890872.3	42738350.81	39990398.74	135064885.4	136989321.1	160561138.3	221343367.4	98072484.7	247179148
Ascorbic acid 2-sulfate	92409722.8	59427172.04	59051045.86	152435079.4	105541735.6	32091062	41557131.56	65511824.69	36895360.18	63623237.71	73505849.15	70776623.94	66468106.55	94212127.24	107863348.7	39355595.47	64760675.52	26151225.52	36705431.9	42880580.22	29905878.95	33529496.74	45089818.36	33968519.97	34237075.48	24032428.31	27920167.96	27973858.7	24922284.35	29068092.8
Aspartyl-L-proline	16606573.55	10202893.96	20757894.83	7587238.225	8921736.17	13050026	17300883.14	3893378.466	7957894.567	4331966.997	3749180.737	16231572.06	3855491.708	6372538.526	3913713.805	3153537.724	27564422.05	3879220.558	13832018.22	7104845.228	3621661.697	2449776.189	2727538.941	2539938.486	1977984.212	3298223.845	4077363.502	3600923.727	4569705.058	4027220.416
Astilbin	1081623.323	608281.1333	2376393.22	4155856.826	3175233.962	239667.0862	4088062.002	5585358.596	1856272.554	5555509.823	1352161.113	786517.3456	2935701.958	1644760.568	3199862.806	4077474.854	3623170.725	1044237.462	3944875.729	3573582.453	5645554.454	2677358.041	1953155.359	1560201.563	2182029.521	10265194.68	7117589.762	1243404.482	4078401.358	1476786.518
Avocadene 1-acetate	13191032.42	10626403.61	10563996.42	12599743.33	14878562.92	8420254.814	13447583.51	16098785.13	9524750.415	15612924.96	4336894.558	6192042.307	5807658.122	8527398.264	5748497.443	4918861.784	3576536.731	6333136.025	7880496.775	3653940.031	5188356.896	3429757.663	3917570.644	5802660.81	3219061.616	5119106.622	4219784.458	5658838.582	2966059.188	7564697.156
Azelnidipine	13614152.79	9356321.583	21333244.47	22960621.74	24982990.41	10449461.48	15139226.89	23762908.7	19851169.46	21806129.06	14053923.67	14730762.05	14986669.47	11304883.67	12518974.16	32924927.33	23350786.56	8775534.39	21938668.32	22758308.11	12485468.09	13057501.37	19116061.91	10358329.59	9327286.716	26203315.16	12922514.95	15924857.8	15819812.75	16624136.38
Bevenopran	242769.7115	159185.8589	324748.4834	380883.6634	205773.1321	1000468.393	2789334.277	1951528.797	754014.7384	1725513.638	205280.8714	45757.77859	214368.8529	105982.2069	187540.0974	1336525.365	1219848.746	144183.3354	527077.384	1414560.068	640905.5633	362808.742	234596.546	288882.0539	295949.749	1190891.955	1873324.615	1007373.71	1115934.338	1397599.848
Bilirubin	19893677.07	12366183.82	35994217.56	37305832.43	38103474.36	19613371.93	23641144.22	37956127.24	32445637.03	33257788.97	14754276.07	16841814.7	17004460.28	10312624.27	14839035.6	27952895.89	23140189.33	10112987.54	22694974.68	21144778.72	15597006.66	16878745.06	23109500.56	15487866.87	14005544.22	30710862.04	19861048.62	21563580.84	19563352.67	21785075.56
Bisoprolol	2924759.105	2556218.229	4318106.709	3200873.303	2216951.961	607688.1715	1846090.118	5247306.125	2632538.435	3848089.716	8654831.987	9157186.04	5352029.073	7590124.745	5611087.868	2425387.283	2579931.351	4152433.085	5277167.351	3161950.914	2637338.606	3126624.615	2974707.288	2447040.857	2658934.742	1058670.722	411750.2583	1703302.866	428479.3149	767586.2593
Butopyronoxyl	1272900.296	2139693.938	3703430.052	5987937.269	1687226.962	3586115.032	6575550.171	9402137.941	9475986.665	8808475.527	6417314.975	5689830.871	5207688.687	3955036.58	5213765.777	10866530.57	10777273.28	1910762.859	15625742.4	11012971.11	1230675.434	1526593.69	1226312.361	1251264.475	1089112.411	3094569.257	3334042.472	5099156.607	3451181.665	5514654.099
Cascarillin	2483771.815	2255101.608	3973539.693	2376240	3206138.259	2691170.929	5075320.287	5187856.562	3296245.64	2517733.754	4771904.184	5854256.25	4220958.264	6704801.012	4273476.323	4507063.61	5688878.203	3931119.355	5130668.747	5115351.243	7343853.877	8401160.913	5754788.564	7171100.466	8900183.816	5974254.266	6972878.942	4282932.22	6324280.425	4692833.9
Cedefingol	21193620.04	23637583.03	20189124.76	19019499.53	18556436	14729715.87	17404603.18	25230371.36	21579666.7	23400260.03	14058784.06	16637434.67	16991770.39	15260488.15	22547850.3	10631391.94	24491242.83	12381128.57	19797893.33	21631000.3	21950122.02	20357047.13	22062684.01	21630663.9	12684841.48	20931781.86	14802925.79	25196097.02	13922993.67	20975296.5
Chenodeoxycholic acid	812583.8308	1611509.989	2594240.01	1015807.441	1566822.634	199912.2174	1501810.525	3092449.921	588295.4863	3371475.624	1031433.169	602844.8758	419786.2173	479298.4032	440650.3025	615861.9886	348230.8546	609269.1254	1802111.758	458902.9423	1156816.349	1605778.092	1085616.674	1004879.288	1558491.293	1967066.394	124919.526	485975.204	307189.5144	374052.0811
Chlorpromazine	7314355749	6991393879	7215867939	4800573697	5068226021	6659424218	13866122822	8283418517	11747663691	8855024708	3502621881	3559752457	3296813105	2272129635	3271764341	5368520722	5354609875	1697668783	4369516742	6831116527	2088352.408	1826840.56	473782.8574	135935.9944	1287292.107	158250.3956	96207.50156	869342.3052	140335.3565	774653.0392
Cholic acid	26118085.79	7885445.949	43170990.34	23478021.05	24196320.69	4198337.755	76101429.4	41599609	691103.9652	48551637.48	12669930.16	5449381.642	2747119.833	1962116.472	2889142.122	6194623.856	10101068.9	7584358.547	31702521.8	11222800.81	5235317.205	18953475.81	7093504.2	8176928.34	19995907.38	68029087.85	993758.5239	23617646.92	28843639.23	18796009.18
Choline	465370311.7	649320376	583104509.6	660037117.3	639921427.7	703455336.6	1143716014	1550437815	776705624.3	1391827711	302241858.6	257749269.6	330536937.6	262779093.6	284104127.6	359772799.5	374225462.7	125013402.7	557412144.1	502416751.5	376171885.7	422238777.2	351396732.9	383099667.6	380019998.4	413109460	375825402.1	549179954.2	418269528.3	530042771.1
Ciclesonide	2663138.855	3724735.985	5790015.67	2489278.674	2867516.713	2084431.939	4097347.784	3605771.355	4294653.911	4904751.896	8071130.018	5538192.371	3714204.115	4636109.989	3035875.626	4880045.08	3802000.866	1529242.882	2910722.379	4412363.315	6150281.31	5270927.768	5743000.87	7266457.407	5326732.997	6672579.116	3052625.185	5785134.848	5356728.879	3474416.667
CID 12910457	201228.1455	472324.9715	549120.5292	221837.8738	302599.9996	211110.0631	247434.5113	232827.8872	225274.5783	240802.2678	291505.3675	257727.149	265317.9986	766865.576	502444.6547	166613.3026	193947.293	140755.9373	166570.2416	199180.3423	300576.499	271016.2024	238726.4878	234750.2206	272374.3779	239761.874	231334.1695	183902.9195	242551.7604	199449.4624
CID 134693179	248524.2869	845289.3044	2399845.058	1763490.081	1696081.693	80914.38239	284134.7822	768005.6625	78804.13103	998861.9674	229922.6574	597965.0116	60138.23696	691630.6488	62863.05214	57709.68211	52683.26267	169630.7113	124414.0748	56937.72296	453057.5243	3904798.513	823599.7361	1029834.38	3729531.106	198954.5264	44711.32078	54506.15141	46423.55536	55298.45566
Cinnamoylglycine	16220488.83	12332122.23	31048390.45	47079419.55	47761410.59	89136546.74	190349862.8	213972815.5	25346136.45	215899292.2	20787750.73	19703439.4	18479925.61	31340169.2	17831334.04	49034647.17	83786340.51	14690797.34	100230318	82956106.25	16724515.41	13616160.74	16487674.02	14033937.84	14703464.42	120475418.5	185762550.8	84290007.31	84468096.71	86933202.82
cis-4-Decenedioic acid	8936690.997	10401015.02	13848207.85	18956403.91	16229526.07	12894159.69	20342161.91	25183730.42	25461547.9	26532821.14	17516167.48	19015623.48	18282916.04	24832301.69	16523584.01	34028864.07	33852636.79	7279479.87	43621268.07	34409508.37	5975582.525	6471739.453	6068083.525	5139725.33	5511347.358	10530129.53	12829761.92	11438589.65	9287223.157	11627201.3
cis-5-Tetradecenoylcarnitine	21040890.94	46852544.45	84702142.03	46872951.71	45377478.59	23594437.2	15367753.05	161488432.6	82479654.55	162120328.4	106932067.9	69645040.56	116352361.7	58966167.65	121489375.6	68349904	61244311.01	82202474.9	192224073.3	62375527.1	11723199.9	11826002.58	17289732.61	11348515.96	12975285.67	6644647.922	3414637.136	8831832.042	9059137.144	10047231.52
Citric acid	1325591735	1141949049	1148741309	1348018598	1494144033	914360702.4	1666650377	1661346616	1123810872	1735192453	499832378.7	666720856	746335836.7	884594545	607474903.4	504504174.5	451444057	685692744.2	922761480.4	480678799.8	580127523	347629080.5	447910936.3	558749728.3	314077862.6	523202973.6	394409954.1	554504410.8	338510353.6	782166397.2
Citrulline	202864141.1	210068541.8	186988524.8	219443691.4	238380549.9	197440973.7	401111796.9	214703243.1	276380482.6	219035267.8	110812343.8	102544800.8	209707575	172108856.3	221024767.6	253261993.1	264996222.4	112794360	255152968.1	265842299.4	371751508	256774076.1	258802092.5	248095004.9	265176681.7	361714998.8	439593150.9	281960357	341563865.6	292034790.9
Clozapine	5644817.492	7204856.039	1929066.74	661372.6942	693156.4057	5363188.186	13799410.8	810796.9754	1327849.545	1358847.849	2307364.166	40182743.03	2580547.848	5375143.538	2542368.942	3922863.686	2552381.299	2148076.604	2727157.137	2401346.299	17044833.38	4735281.201	2050759.788	39318102.19	4672138.357	2743045.862	2369037.515	2628210.887	3514070.049	2570694.557
Clozapine N-oxide	1053398.701	1213873.586	1204452.293	962365.3074	1006831.35	1043119.246	1090369.316	1216836.891	1111037.362	1210766.056	746260.7169	865561.4241	709647.5326	764085.6038	750617.987	732142.937	668409.745	663617.281	621301.4307	684060.6756	940191.9841	879960.8322	729956.3367	768449.8688	903259.5051	738886.5233	737108.446	680457.9577	924367.0893	742707.8803
Creatine	999207602.5	1222518906	829919540.6	755377930.9	768520094.3	975786185.2	1389215502	838982043.1	1171515915	769537215.2	495026599.2	460647896.5	444605489.9	451389693.4	435172071.9	785726613.2	806069782.7	398709952	1071779077	829543928	978267259.7	1268745645	936162770.9	902275381.8	1287588475	768100586	661288455.2	946201588.1	873529381.4	884098609.8
Creatinine	72039382.87	29537412.86	78304970.43	80552854.76	72635853.43	52560408.66	51812271.12	32124918.71	94945890.56	38405105.96	69188725.69	77367033.08	68013753.84	88411754.84	81811966.49	82218826.27	91525316.55	101377700.5	88060464.68	76275768.79	38173569.51	37873866.47	42872153.24	34136807.44	53347680.22	40709389.24	35132898.43	34531819.6	40507355.47	39665113.44
Cytosine	32510326.02	34651696.16	36757250	28166810.2	21636219.51	16016148.98	22009726.31	25061446.4	28882461.03	24662127.77	32795890.01	40991193.75	29804294.41	31271456.88	30600472.75	22750712.05	22067709.62	30510605.48	26960702.31	23361559.53	16269215.74	21208338.73	20839852.42	19231666.14	22500531.35	16743582.6	15295644.25	19556881.92	16485372.41	20837866.58
D-​Xylonic acid	79920413.18	98882937.93	78882030.48	122315688.6	131059516.3	75470375.33	222076698.2	107381383.8	238903802.9	99911821.97	61172567.26	63225892.32	104164695.2	100032090.2	154389915.3	142345648.1	84702330.36	77458974.6	156019210.9	130324180	83670116.33	78731634.18	101162045.5	68151633.42	102611284	129041519.1	81821594.84	99157314.29	90851338.85	84331407.45
dacisteine	5415000.399	4912325.649	5868696.263	4530854.226	3992134.443	5023628.368	10466723.29	2575995.401	5175964.242	2724413.851	747519.2776	346712.3911	410621.8348	890632.1756	632981.262	706072.1684	685032.1216	862999.712	4727483.467	645545.6924	993478.8658	1395226.468	743273.6291	522175.2664	872857.3342	929202.3982	1191051.257	3441106.467	1430128.999	4911429.767
Daidzein	3085061.213	3101482.343	2884506.901	2426592.055	2579893.819	3239768.489	14237610.51	8993039.096	7728285.373	9728160.398	2376424.7	1951840.148	1364454.383	2295625.97	1494900.987	3940198.423	3875137.303	931016.2877	5626450.146	3845613.415	3739100.108	2674801.442	4465821.61	3690889.675	2694886.669	14853702.27	6718038.001	9503028.04	11023198.62	9018987.757
Deoxyuridine	19084974.67	27254616.63	25664915.78	16773347.54	15706975.26	223489.829	16532807.59	7594898.491	19336462.54	6564645.27	20799084.48	19616794.28	17971911.82	23511121.62	33884946.58	12511434.53	9331023.201	19920371	15861270.59	11194150.14	18491562.71	27374222.52	24645097.28	22549055.77	19391267.42	10755515.14	12530935.68	8440413.725	12060457.11	15869834.77
D-Glucuronic acid	250551237.8	417898609.9	427572838.4	120470119.5	108602258.2	41399145.85	471260743.6	347904760	428389452.8	262202322.5	402511446.4	149829073.6	351432056.5	269355670.7	361271253.3	300387738.7	62118101.55	132488398.3	419034472.5	61303600.17	32585547.45	329391810.1	112150870.1	93280326.22	370991409.5	299731211.2	466198471.8	577957424.8	230913856.7	574706302.5
DIBOA-Glc	563975.6588	285168.8727	495562.1943	171559.3762	177909.376	321874.2241	1261959.528	428417.2523	799461.2805	450767.1002	100995.1588	165274.8041	98508.59381	281652.2599	89625.12698	390883.9296	675335.5362	89580.42901	155941.0404	809301.3428	4301936.763	2862575.598	3282230.194	2577803.112	2518919.39	2302978.034	3639879.067	2392223.346	3263105.996	2461320.92
Dibutyl malate	1438272.822	1469243.961	1661237.546	2836696.747	2436639.784	1327471.328	3184655.938	1986721.915	1965944.836	1908708.994	877513.4901	1189679.256	1438918.245	1070770.119	1238414.614	1405764.634	1132282.065	689976.6717	1394265.108	1220713.622	1309110.055	2523664.07	1427639.054	1175048.842	2499734.097	1566515.31	1359831.804	1400891.284	1665637.063	1209030.205
Dibutyl phthalate	11464912.5	12953069.48	16120734.61	14434839.51	16556453.78	7245947.632	9758363.287	18347591.64	14407820.5	19811123.21	7409030.624	9808132.433	7618651.144	7448386.092	7748533.381	16339196.98	8862318.102	4152058.681	9015275.086	9794594.329	9685774.075	11629735.24	16352618.96	7431890.613	10257431.05	11146191.11	6040161.251	8977093.332	11261917.05	7745054.129
Diethyl pyrocarbonate	67397617.83	58877895.15	63888137.64	56674511.05	61730968.8	62776666.1	126161883.2	53434551.04	130726078.6	74176577.98	90520510.95	76198199.19	99116548.09	70750930.21	93939064.83	137588344.3	108458262.9	75471567.7	314017210.6	124636189	55297908.99	31586672.98	69402717.01	59002608.32	62953781.32	50409018.53	81342758.45	67563091.51	59262313.19	71357992.84
Dihexyverine	2626589.72	5372647.5	3030276.955	3480554.914	4844546.013	2986214.008	3816048.856	5158149.419	5536178.356	2339888.25	2540330.754	2865913.95	2194397.524	2532732.987	2346828.318	3100093.707	2655174.135	1874552.628	2104997.676	2485218.712	3919009.082	2796997.563	3390104.902	2091128.543	2247840.119	3714262.932	2301609.518	1968060.57	5660002.234	2943667.763
Dihydromethysticin	731977.4875	503885.602	626535.0904	753066.1585	576401.7639	413167.2194	743156.6969	912970.5074	709724.701	967804.7834	869739.9622	768555.6891	772386.7791	1319976.937	1025243.459	745347.2875	960530.9457	555611.3509	1349456.247	880346.1794	1383697.07	1045298.43	1964864.957	1330701.516	962897.5717	1279190.014	1282074.787	916119.4248	1298802.252	782192.7401
Dihydroroseoside	31923.1488	62307.43111	140815.4546	222148.8448	255684.7513	6263004.316	7188488.402	19482570.28	11529945.16	21103893.08	142438.1125	181601.8305	99575.39486	167860.7335	157375.1686	10414023.59	15904908.33	28861.95928	10146667.19	17156147.84	226764.3074	166833.5696	232064.845	71893.67163	157278.9731	3320991.518	4276050.227	11090451.7	11876585	10502580.09
Diphenol glucuronide	985568.7778	1483441.83	525562.4665	4922699.167	5054179.561	4072890.245	4547899.645	6484185.315	2439128.122	6570724.844	313434.7937	2371508.059	210769.0516	808013.3258	315923.4079	2240410.444	3352110.621	643205.5023	1367003.041	3423544.351	3020737.581	2277404.843	2407986.582	2383956.469	2306542.666	8700339.535	7078496.985	3721804.953	3097493.759	3284693.146
DL-Glutamate	18581624.58	19148223.19	11517174.79	16215247.17	17285411.73	22640049.76	48052423.24	30221275.29	21794796.93	32497241.69	6384296.576	7053192.363	9000280.842	11125935.04	9013373.364	16619766.78	12723738.05	5712267.076	22420231.87	14320633.45	11228753.29	15170973.91	13320927.56	7612138.882	15136132.03	12455929.1	18435421.36	21340544.99	9362879.245	25904852.61
D-Mannose	5469078610	6373407582	6520506872	6841414221	7143045700	5300919696	11461520446	5722947654	13150210926	6025617399	7190681808	7011152732	9014124541	6694042419	11213228021	15395385858	13390802053	7058547250	14227629107	12672283206	5115069792	5371859034	5267477821	4577819619	5458833791	6775709527	6514439470	8126330768	8493783702	7394853390
Docosahexaenoic acid	299668867	176400694.8	271230372.4	264443792.5	241258241	260965342.8	346425278.1	330850164	305421124.2	340860512.1	314923007.9	237970257.5	191387760.6	245001680	189315994.3	207559758.3	201469461.5	139066137.7	437892044.8	173231584.2	142788710.3	164471616.1	153565146.3	196153845.2	153006411.6	106272409.6	87009873.15	142923686.1	135901665.1	168413058.9
Dodecanedioic acid	17918506.52	24333297.56	29335492.16	25053897.57	35419602.13	18826262.92	51463487.58	45107918.49	36855966.68	42236125.08	16323308.83	23556608.62	20350336.66	20046943.26	19050125.61	14973542.34	14203154.98	14505450.12	14151917.3	16020767.25	24501984.21	24558681.27	24743404.5	21274470.07	30699756.24	20296046.83	25921412.81	16700098.45	15173806.04	16046205.4
Dolichol phosphate	2721259.413	2534259.119	1969833.052	3071365.832	3464398.8	2171743.329	2611046.744	2609886.609	3697362.483	2364957.032	2102770.835	2907872.116	4115155.559	2957669.274	3311773.123	2850199.595	3601239.299	2642498.19	3743488.174	3273221.855	4511293.879	2410276.324	4743848.19	2808889.903	3155654.013	4226084.978	3944898.026	3816858.51	4505697.819	3542971.069
D-Phenyllactic acid	24013315.68	26738920.94	28851373.25	32235418.6	31191709.01	8115326.974	49092765.96	18217792.61	27780330.86	18553630.14	12994325.27	19255817.34	21213245.94	21806322.73	21021401.14	21923447.46	15633930.34	11452138.25	15680677.56	16274519.34	14098692.71	12140847.29	21525504.79	16311955.93	12053459.17	37611179.81	22899034.46	19439533.9	11472624	18860848.11
D-Proline	425474490.5	432047271.5	311090829.8	231389170.5	241654359.9	335275802.2	980781118.4	457769143.9	385809674.3	343649924.1	89357296.75	92375307.3	115202685.3	134635833.2	117183874.8	175815968.2	229580788.7	86558094.14	253801463.6	210220191.7	464896539.2	353598078.5	371077392.1	334146914	339588847	403004281.6	421736487.3	154184919.4	178096128.8	390364563.8
Ecgonine	2075133.236	3246430.92	6453231.492	5624933.699	5622309.681	9369145.008	17987275.47	24201483.81	7256865.715	29452010.03	6806181.051	4943583.37	7846059.667	8620347.716	8058452.031	16216849.25	12966050.54	5133235.962	30100327.16	12952067.21	898476.0147	838625.3588	1271708.18	1079105.975	1469458.977	2180578.352	1713144.527	6003385.387	3199389.769	6433065.829
Ectoine	27256172.86	141268735	64121513.05	161500690	159049325	88399721.08	71001975.22	26524243.4	73233794.22	20348732.97	40603289	24343657.54	70508445.18	130527968.3	63903339.45	68485052.35	40814212.24	56008204.76	29466621.36	35203568.42	24735174.05	51920234.95	43160595.22	47513183.57	52448863.8	46264197.1	28693627.18	357824697.4	37465458.78	348997306.7
Enviradene	310254.6278	259149.1059	379972.2032	283587.3959	268598.1112	238158.2384	273753.5426	305331.6519	312862.2554	292688.3493	197670.6051	216143.5954	161668.5764	200818.403	164330.9944	216087.5038	238565.3756	117257.4623	116737.953	203162.0038	282829.5731	198217.7882	245787.1662	186337.1666	295742.3016	260634.5444	185398.7692	174591.4705	254122.8103	189629.5741
Ethyl glucuronide	4434116.528	11994728.4	2099363.602	6159790.949	8369946.261	9097445.209	13780463.89	4444528.546	17880921.32	8962888.677	1298369.567	14605109.79	16305676.46	11855922.91	11500662.55	10983052.14	12288898.59	14988365.39	8629558.924	9404431.271	20324744.89	2203609.779	16035068.87	2421646.896	2550485.995	12114899.06	24728229.22	6555505.946	13985859.69	24122587.22
Ethyl vanillin isobutyrate	5516487.276	6135946.967	6604639.731	4891187.411	5018064.053	4324760.266	5740114.495	6275113.258	7119433.86	5400435.379	6076523.783	4646380.949	3103103.257	6836815.757	3529934.707	4105033.832	6207199.87	3414220.579	4909842.55	2804512.732	13616466.26	9631181.517	9666782.994	7563806.123	7329882.755	9887940.411	6567093.917	7821514.559	10884371.25	6541624.988
Fagomine	48260572.1	52510183.03	56306119.89	60987531.49	63198594.78	36052425.33	67271086.92	50868447.3	63952479.01	46381994.51	45824329.87	46080117.43	43745595.03	57018165.76	39466280.46	55042758.93	39381615.5	38281277.12	58291132.06	39659124.72	34111681.77	40790670.32	47497884.61	37574227.53	41967730.68	45920474.39	38216798.14	53962725.52	38571375.73	49269977.59
Fenethazine	283052.3562	2267079.17	2730130.161	281153.8946	1751269.73	239406.3416	2183365.045	1230664.543	3583408.365	269222.5163	2715395.895	2177463.739	2035617.04	2816943.075	2437639.18	1254008.956	2343991.444	1234710.202	2013411.989	278510.6753	317963.1363	465314.944	391843.6413	400208.1156	430634.9969	368935.6981	317890.7285	286770.8414	339015.445	298037.9762
Floionolic acid	275604.2544	199316.2697	315965.7607	320230.0971	372142.5131	233658.3297	473080.195	573731.8289	980947.656	519054.3876	97560.97698	101714.9401	94289.04259	143352.1604	98836.81358	136157.3431	222900.419	61644.89533	436754.4075	335447.4637	488637.3239	452516.8894	418604.0967	286028.7976	356521.5093	530462.2771	376241.3682	452231.2865	671560.1736	384176.8108
Formiminoglutamic acid	1035006.048	1501206.081	1121622.284	1792607.798	1800779.889	6523995.901	3096580.071	3046084.05	1593952.011	2601731.105	720173.7346	1337603.054	1116336.457	1577547.396	1467914.145	1287344.279	1985314.71	948570.9707	1890210.64	1804759.156	667093.518	415546.1474	1065134.641	675246.2699	445410.5379	4878315.342	14743728.11	2997333.358	3028058.863	3521339.962
Fumaric acid	37563998	23387043.4	17811482.39	21292631.74	22514084.99	15731660.11	40909919.83	23103198.33	22775398.11	13008225.17	8088737.368	8725290.999	9109958.279	13037247.13	9779254.733	14063890.29	13182783.62	13357831.83	21272421.28	16856712.54	13591039.36	13681984.48	12349561.56	9748933.679	13639953.04	11193579.71	16796093.08	22163965.77	14581162.79	24106176.26
Galactitol	9172272.177	27563785.71	54736361.51	4348596.27	6250499.116	2408870.421	12951206.06	6180929.319	7460265.28	5667905.625	3628578.835	5109752.212	5539150.521	5889758.381	5489722.974	7308049.977	4120601.617	4675394.184	5117257.832	5977113.849	3321281.051	2432244.779	3802501.402	2970807.088	2599795.08	3513976.851	3143104.795	3338166.33	4292766.779	3129756.558
Genistein	1252645.694	1529483.535	1751134.814	856898.9967	954235.8828	1751195.643	11970791.48	4786011.329	6917347.851	5451952.5	1402279.438	1201666.723	777435.593	1148669.033	787468.7454	1698382.142	1815587.633	641373.3819	4639965.992	1750608.708	1559721.037	1435612.104	1989064.52	1542011.788	1352347.188	7355102.579	3549969.714	3627381.729	3475749.7	2874541.025
Gluconic acid	101619556.6	90271336.4	131322565.1	158706282	152871801.7	204449471.2	293579281.8	344404114.4	149853542.4	294247872.6	72388261.85	61851938.93	144587744.3	112470605.7	133567804.8	143168510.8	169557618.6	55454520.32	147484660.7	162448209	28619222.05	31859707.22	34968246.17	40444419.39	31880912.59	79563487.48	94079520.53	79964793.08	56969810.32	97030926.69
Glu-Gly	9880368.558	8831549.679	11063957.89	7598998.287	7668503.727	21328105.54	23628493.44	20073663.64	11692722.37	21036424.52	3719570.769	4653082.113	6411980.523	9919947.882	7365872.348	9607343.814	12916384.12	5349755.369	14258537.39	13496659.83	6282230.657	4103942.391	3715119.512	5700225.301	6139023.728	12109235.3	18355194.62	12204530.53	13394264.31	10608211.93
Glutamylglutamic acid	12937813.02	6834673.64	9677952.107	5881064.497	6536482.579	9783935.878	12788568.16	8074017.491	7673362.845	7121665.848	3805227.261	3143745.328	2094651.966	5603420.999	2237682.369	6218902.306	5674566.967	2386158.614	9585093.158	6732725.352	3118675.249	2145832.203	1549399.652	1903785.706	2315314.435	4057595.512	4882951.221	6372228.401	3552832.629	7342296.465
Glutamylmethionine	38409618.58	21287249.13	29483993.54	19135484.33	16745484.91	2201564.171	38897238.63	33151126.8	53421551.63	31501350.64	8107930.911	12670019.46	21852975.78	18465997.5	20432852.4	28269629.1	36908019.46	14923836.94	51194407.96	39012004.99	41564844.79	26220975.19	26063870.93	26698749.4	34709116.71	57454871.97	74206302.74	54688239.32	40103321.08	59163527.75
Glutamylserine	5323172.418	3500981.022	6034893.063	6590642.778	5729936.265	3888922.077	8635068.31	5868633.015	5108091.427	4941131.74	4462029.49	4393646.675	4964313.602	5924037.832	4161041.63	7081882.489	7620091.97	4227828.51	7264555.059	7449064.418	3278922.01	2694252.457	2690305.532	2615696.212	2160275.445	2253438.532	4349612.272	3858200.575	3760789.56	4347741.744
Glutamylthreonine	3547359.37	2602702.87	1694218.274	1911893.746	1436354.104	3230324.636	5166313.185	5684092.704	3992327.449	6662542.803	1072310.344	1882449.307	2045671.064	2351519.403	1625188.571	2605563.958	5187010.41	2139053.976	9218702.813	4725449.601	2617161.108	2585814.893	2318742.835	2307848.642	3589864.491	4133998.366	5457837.147	3785553.2	3531042.225	4618446.14
Glutaric acid	3993952.658	4901565.851	4746646.796	5139072.276	5571437.856	3141293.759	3685871.304	5294814.943	3612955.675	5048430.437	4164956.313	4522858.252	4463457.565	5550995.257	4638473.984	3581685.402	5859772.715	4271465.517	3761390.708	4646270.51	2407411.716	1272907.015	2501191.649	2826155.345	1224558.507	1951479.582	1014666.446	1676065.307	2997642.775	1659455.088
Glycerol	13537352.05	21824015.31	15268226.59	16513069.76	16270274.34	10729608.65	15300006.58	12895345.2	11715118.34	6135284.526	17407403.87	14822393.64	18842462.3	21181071.39	16089026.41	5043472.637	5526219.782	21132422.35	7198660.336	6151638.818	6909541.154	6833093.232	7758832.462	7887477.78	8055941.552	8583355.123	5549115.81	5847995.341	6617839.554	2050701.457
Glycerol tributanoate	48515.40773	49253.73186	110226.8668	127486.3384	60079.20136	63053.42916	527391.8232	895098.6985	840317.8428	935378.4371	58416.38478	36038.91536	75095.41263	80318.68034	74279.66368	797098.692	332619.581	30740.85703	1186852.318	511842.2881	66086.78515	102937.9241	54806.69865	26603.99237	51215.30163	145559.0254	193064.6581	213969.0694	118815.5525	288170.3752
Glycocholic acid	2965771.06	17459921.75	11393334.77	8141089.086	8031469.922	528868.1942	6654128.501	5913204.16	1353067.245	5832665.36	444513.5937	488503.5256	4275809.06	483708.2085	4087445.478	7790615.668	4129667.33	375180.0182	11924658.98	5254286.616	9456183.684	360916.1075	19842870.82	2090928.87	544166.2229	23396232.08	1819626.817	2678288.273	18570819.61	2502053.583
Glycyl-L-leucine	18671382.25	16929584.29	15936881.79	15781045.3	14835909.34	10312575.25	21594928.87	9454024.683	16419373.15	10920809.8	10115004.86	11371426.5	11278533.75	13021989.88	9856309.5	12633625.49	9942552.102	7597310.065	13465630.91	12169843.87	7270205.231	10339655	7474050.505	10695044.17	7476174.027	6614174.992	9345588.193	7855734.771	7976773.863	10847658.39
Glycylproline	13381036.15	6123610.155	11285185.16	17589293.25	4183432.698	4459987.748	10891857.85	7313006.546	7710248.246	3493878.544	5689804.314	5250310.404	7403454.91	8484916.327	6722643.437	2772378.393	3294778.769	5528219.216	3136879.024	4064514.607	3450454.407	3549303.685	3807442.873	3938990.29	3808371.225	4859105.743	7958611.542	5419058.717	4406973.45	6186414.086
Hexadecanedioic acid	2954961.497	12000931.22	28776992.63	13197353.58	15956373.19	5673256.074	8103553.47	22893052.61	11858781.59	24982660.23	14373975.47	12365150.95	16444012.09	7874037.434	16601030.69	4497019.306	4065639.501	8359117.085	7657922.554	3576026.682	5265393.241	3687681.858	4599785.951	2934892.495	3243128.817	1606037.122	1635610.568	2420462.053	1294894.85	2955340.157
Hexanamide	4890015.415	3334843.305	8123187.65	5796941.213	3711526.999	4318985.181	9176259.816	4699585.004	4068983.029	1331799.628	2172711.496	2369300.786	4061772.295	3671743.153	4068677.557	2110037.61	1482678.973	2565767.05	2933452.286	2067794.231	1150952.759	1012234.794	1208730.291	1362350.795	1453511.586	1668868.972	9531250.158	3061259.956	1581135.634	1429119.877
Hexanoylglycine	22465904.64	62981391.56	95475000	77133895.4	73518011.5	136098689.4	143600156.1	308092246.4	136139282.4	297076293.6	195700673.2	123243023.9	201517778.1	156692836.3	206228505.2	198203979.7	139469119.6	141375596.2	374938973.6	138012000.1	8473771.389	13108903.97	31247497.03	23871190.01	12785512.73	57945506.36	133735338.2	151567145.9	153579597.8	151154043.9
Hippuric acid	158890183	96203940.8	117944883.8	236985262.8	248336501.7	136297624.5	498724463.5	371921449.6	79253093.33	360332778.1	76696761.44	104896045.7	61818606.76	126261628.6	61243416.01	111088983.2	217358967.9	55567440.54	148498759.5	218002718.7	190704551.6	149923066.8	149852964.7	121477600	142988962.2	310248042.3	275693928.4	132931951.5	133346383.4	134723720.3
Histamine	11489091.73	1614111.247	5161032.358	1240993.793	1695900.61	2164117.847	1729899.717	1301128.95	1378623.393	1717141.157	5154931.222	2073700.092	1502728.388	2247376.371	1150050.094	1078726.143	1690288.97	1868701.953	2343621.121	2397352.202	12219856.1	48453692.85	10886781.34	14675303.72	46756123.27	15506172.33	1485009.944	2066464.743	1426204.256	2445801.557
Hypoxanthine	25799916.19	43428302.47	27256942.41	34675585.13	33633819.21	18101861.88	24412619.72	27771697.68	18583503.27	26832805.01	11864231.32	9989780.616	12447774.69	14075480.12	14481536.11	12539744.9	14893498.85	6488093.302	15998702.72	13101240.07	30586352.27	42134126.02	30382800.81	29664566.47	41517926.48	20015412.4	15927892.73	20775804.03	15679713.35	18422468.1
Indole	2384889.385	935551.1842	1948707.265	3908369.467	4018419.704	2240359.171	8098332.696	4503193.059	1414644.367	5847974.083	880824.7058	1245676.183	734781.5703	1412044.204	837091.6773	1114856.339	2621365.477	644783.659	1910582.496	2892637.411	2568974.111	1737142.965	1955807.58	1571117.731	1661238.361	3864750.81	3944627.316	1866465.943	1717668.608	1841717.079
Indoleacrylic acid	4010800.065	3206624.648	2309236.57	3394502.902	3503055.168	739191.8241	4436443.58	2546104.995	4651044.936	2395482.948	1712808.756	3718825.681	2857598.217	4837388.947	2257433.586	1282370.77	1334295.222	2518960.718	1671559.657	1557105.511	2905888.224	2020065.266	2200845.414	1873672.229	1931607.166	2823895.38	3387997.749	3253480.238	1914595.73	3652769.893
Indolelactic acid	191111877.4	166798934.5	182217079.2	185796261.5	187970699.6	39121204.42	189479720.8	82271010.51	161406630.4	79838301.25	118203033.3	246650045.6	142236971.7	268892848.7	143203170.2	86806867.47	54195884.77	102945614.2	65123600.16	55275966.32	58335574.66	68221808.94	83961006.11	66929776.53	63002248.17	54691195.91	50365498.84	59262116.41	41032482.9	54294241.98
Indoxyl sulfate	259058412.3	150089092.1	193288500.2	489121210.6	528142489.2	269850084.4	426256626	311061416.8	235659116.4	307942926.9	44808686.92	128086.152	143838705.3	245102658.5	164861954.2	134372555.1	230483457.6	74503.02633	199899549.1	212280074.9	154509.9224	227860.5938	378391915.6	121075.5939	325800072.4	123234653.1	86987.11273	114157495.4	103043052.8	90100.4685
Isobutyrylglycine	16239175.57	44753688.65	35477852.44	43664749.31	41490461.02	86881692.41	311083526.3	167598209.5	69605212.65	158881465.5	33478097.41	39419122.9	35060106.97	37346568.98	39630606.6	22595602.69	26238332.76	55884967.48	51231131.91	28291104.04	7941356.87	11068989.99	18515921.14	20491833.52	10694175.02	35361677.3	123041451.5	120672746.5	71671966.86	129718782.7
Itaconic acid	263404331.5	434027781.9	443319396.9	123603891.6	114606997.2	21958263.8	494668664.8	360487642.2	449816123.9	268640081.1	416439335.9	158438571.2	361898810.3	290734730	373696999	309469213.9	72758828.1	128614663	430911924.9	74015107.45	37507912.44	339921763.4	121323494.5	99608712.5	377665555.2	310536295.6	473256061.5	593276292.3	238728450.4	586028769.6
Kyotorphin	2309200.356	2541782.567	2351544.359	3091359.667	3009661.081	2130883.133	3392741.621	3871768.115	2624555.206	3890225.247	2895787.612	3779077.14	4266928.984	5062680.907	3629820.957	3999760.155	4406798.389	3297068.064	4965887.149	4202470.568	5595165.409	4198268.324	7161809.333	3646700.651	4029461.832	6551702.215	5185344.637	4570394.26	5536571.505	4299819.438
L-Acetylcarnitine	253249927.5	184461533.2	290130464.7	198564311.6	171181403.4	219339577.6	368468610.7	273989427.7	219515067.9	259680234.4	244222813.2	322262504.4	217795117.5	226106178.7	216213681.3	173101579	213724524	197868067.8	197972680.8	233419252.8	592867698.8	790278751	691460973.3	711207294.5	718329476.2	560060421.1	507961378.8	633538501.3	571239225.5	686542104.8
L-Arginine	529504529.6	454033173.5	408466185.7	449712561	340668993.5	242455473.6	684944851.2	180303118.1	409261875.8	152397891	352002622.3	223446707.7	354948537.9	250391849.2	315447042.8	350606109.9	376756843.9	233381210	501228970.3	171051317.4	668668837.6	454275714.8	506330930.9	456415911.6	478700518.7	375976212.2	378451412.1	408735487.2	616024784.7	360402945.1
L-Asparagine	45196111.49	38477878.31	29952361.79	42308257.41	41674666.86	115961372.9	75953267.58	57142444.9	45836245.04	53034672.62	36813821.27	27088770.45	44351186.63	27336395.64	28426214.35	49764431.31	73782816.46	21276995.18	48938513.78	99255591.11	40284421.27	14232293.48	11721938.52	9440553.533	10899472.06	18386942.33	12004777.15	56732766.45	19450601.66	61678564.31
L-Carnitine	350755838.9	275409913.9	249120686.2	219019362.7	277014511.4	456476753.3	418729284.5	284537276.2	599982772.1	265957520.3	426866803.6	415428239	506375390.1	350780996.9	493003103.8	854439106.8	840878706.3	275672408.3	815532299	852489977.7	755127340.9	957421056.7	789241281.5	780837091.9	830901258.2	1241207389	1188149973	761231019.1	1293652316	806689391.8
Leucyl-Glutamate	33386992.08	25708682.28	25454812.98	19580664.33	19568048.41	39535219.2	72823212.55	62880042.38	49784856.39	59860104.04	13725755.44	15113492.77	16458227.26	43465492.51	15500047.89	44159643.29	55178500.46	9719660.533	70772010.12	55266556.91	30221821.48	34260723.41	31917561.81	24948035.33	30744256.23	58070154.35	62763422.74	57302209.36	43388421.87	55003702.69
Leucylproline	24760669.01	8242583.623	21831682.13	3745597.112	3918435.128	9891508.926	45650602.29	2872318.943	14977563.29	4416271.051	474071.9986	1093747.881	819113.9711	500145.1061	443685.8327	507306.1969	459585.5304	424190.0334	477370.7311	461973.1546	686064.1853	553190.6359	540821.9406	509349.0729	519364.6532	515321.5585	454448.0092	448418.7134	575287.9251	507390.1523
Levulinic acid	1505155.92	2279328.511	1594296.639	1150523.12	1931567.392	2245265.565	1402385.544	1688920.641	2335348.965	2066907.476	2067473.073	3005587.68	2242600.182	2877457.847	2992753.343	2986224.601	3204840.472	1547155.688	2165884.859	3616334.429	4951976.964	2326628.373	3655578.398	2440311.443	2567172.961	3393916.267	1879604.152	2698883.274	3858593.663	3026386.176
L-Glutamine	395168180.8	442515398.1	421517978	446711788.2	323835763.8	503297563.1	613214591.5	389770068.2	392298403	345726986.2	416338183.1	330219971.5	583083386.7	441489030.2	513165251.4	421453319.3	461963429.1	386649529.5	600185337.4	527216511.3	619237960.2	487820013.4	517128083.2	484630399.7	541440994.5	448021609.5	486219675.1	564525024.6	561970245.4	525444830.2
L-Histidine	220144134.9	129090249.7	127098520.5	165269234.7	133088801.5	86055669.22	185785770.3	136101451.7	126159698.8	127563661.7	97576534.79	91662182.99	101482663	88974771.86	103834660.4	53908467.4	95975357.87	59644391.64	138665977.2	134890465.7	109796839.1	131706091.6	113870205	105339256.8	94182538.73	116930727	141002972.9	135170949.2	147212841.9	105948465.8
L-Lysine	886593270	612664170.7	572164466.2	509184425.2	510326011.9	313956565.6	985876143.6	447033888.5	693092135.3	434426252.6	307056892.5	353745887.1	376052995.1	320076157.2	384505375.3	378290085.2	448406368.6	225100471.8	507106936.9	453450909.2	876421931.9	609464272.8	716045294.2	691593949.4	635146064.4	475256794.3	398057340.4	517547117.9	564333294.1	475805162.6
L-Methionine	1049274328	670616623.7	857190250.4	698749224.2	732013735.5	849274998.6	1164541038	906005914.6	1112508694	894841136	293406413.4	367726796.3	412822314.2	447126192.3	345082128.2	689335396.8	646983002.9	259971374.3	840954485.1	622045751.4	1341097000	1120300823	1001692193	828712184.4	1003034418	1136713005	983542985.6	1041369986	1153164963	1012370353
Lopinavir	33191949.22	29693776.39	48921709.45	15434742.89	53476531.28	19061462.74	33026457.76	20940552.34	8569082.621	19207166.11	45570826.5	35470143.84	32735784.31	10590238.47	28416993.97	26310482.31	38241547.66	18846155.1	32019691.74	35781779.03	18098902.36	57702653.51	57698471.28	46464662.25	56608511.83	51713863.57	6626132.158	30015080.15	39225693.82	31961018.67
Loxoprofen	10653980.14	9521111.737	23727460.27	11729706.94	10269278.65	10534340.45	15002012.26	12935577.77	12642999.69	13799657.35	27481214.34	26611591.83	6418213.624	19166068.65	5846413.988	8125315.175	14281796.51	5444333.654	10112098.09	14766103.01	12412688.3	25016195.64	16281896.67	40464112.7	24192772.65	9772754.198	11142376.01	7899162.516	10916590.13	8155758.111
L-Phenylalanine	621721.8187	560524.5276	485188.37	618572.8776	509059.9221	385012.6757	1026242.407	529217.4165	1066181.283	520412.2007	257323.708	287153.2895	351948.3386	376004.0295	379852.1056	311452.3831	507949.7243	197147.0346	471637.5401	384204.2882	499943.4083	344059.8827	548372.7829	402859.209	229024.7763	381572.4482	581916.8284	571856.8757	368408.9595	559929.0761
L-Prolinamide	627695875.3	520700536.4	400062190.7	379666638.2	365335453.8	219078045.7	731928654.4	343173784.8	588442422.6	329153588.1	229773514.5	260494409.1	274230131.9	231426795.3	278371381.8	277597893.2	325336303.9	166448856.9	370523484.7	334252122.7	640775432.9	447044567.3	517967822.2	504694824.2	458088175.9	348706933	293185232.5	383485639.8	410236009	357271590.3
L-Serine	257929054.5	304731108.5	286648152.9	320286736.5	223289889.7	335679883	418157187.8	253260720	265533586.5	230235724.9	293780365.6	226070168.3	411243605.2	295628879.6	370867378.2	291744404	331207014.7	265990476.8	452342929.4	393563763.1	418539993.2	282120551.2	297848042	304599976.4	346670133.9	267332855.1	299127244.9	380845343.3	408336813.8	374913683.2
L-Threonine	65790197.86	43865375.49	45469196.52	30621885.74	36238161.18	41203227.95	76460065.27	53729485.17	50416154.82	48590263.37	24564571.94	24392563.98	27675335.32	28460297.3	26693304.58	33097210.11	51554481.17	23047505.87	59694245.87	55177100.33	137955910.4	102747782	59955253.13	55696749.76	88541890.56	45396762.22	53215743.4	53196000.43	76148627.63	54330909.44
L-Tyrosine	293753692.7	220310480.8	177790637.3	138248856.8	140099066	3433467.762	660764906	269163505.2	322233756.9	281335094.5	69094585.63	48562772.22	97665705.09	128659543.5	101463661.2	123240848	142546857.7	147577616.2	294330737.4	150584149.6	303695274.6	152859514.5	195315136	243706253	168280881.8	206201393.8	206748905.9	235227716.7	228344257.8	238252139.4
Lunacalcipol	14597896.45	21862080.79	34262092.85	18849032	21024276.62	20215970.57	21339591.35	23373058.36	30436719.48	22275712.38	35813797.35	30989630.77	22175043.47	29945131.64	21165561.72	22935668.06	23680932.06	10057895.4	15388807.2	22376474.54	38617215.77	35926284.28	32555166.27	35289713.43	34873340.49	30157689.59	15530428.14	22944473.53	32482115.96	21377477.3
Lusitanicoside	818629.9667	910670.2364	1177210.68	955282.3535	1224404.177	555978.7771	3276115.259	2340578.064	1604324.41	2229235.325	431797.4454	719426.8011	537112.8684	805685.8547	480042.1033	2768123.839	1331973.604	440326.5478	1727169.071	964297.3274	1060918.031	894105.369	990615.3298	823851.4827	786423.9552	1783193.758	1927012.337	1114239.663	1069263.38	987666.0504
L-Valine	1811125965	1071462006	1420410035	1144521074	1289493153	1300980398	2651681566	1485754985	1982184300	1740431965	714159567	630617960.1	601601973.9	690192115.2	1143682598	1557377586	1468024149	1039282412	1616259628	1421064695	1567674850	2366465812	1663471711	1666986000	2353797860	2386006312	1799353823	2691471671	2085111376	2136034637
LysoPC(0:0/18:1(9Z))	542805251.4	489058442.6	236373057.7	356454721.7	362999073.7	394349946.9	728127850.7	559312506.3	479016354.7	630506687.9	290326194.8	294113478.3	454578107.4	308777017.9	505443130.4	580435793	869907142.7	264492883.8	563257706.5	596896678.5	353999500.2	448964405.4	325924550	334011206.5	485770881.8	747766384.3	635075206.5	766649659.4	467110478.5	569591920.5
LysoPC(16:1(9Z)/0:0)	755181550.7	874946209.9	463788182.7	579563491.4	483715743.8	685350716.2	660701723.5	902761428.1	753735307.3	989245868.2	338231461.4	247530302.7	277038954.2	358929274.2	308769264.4	564978115.1	809514637.9	292645242.9	829960595.9	726722216.9	294857304.7	367361390	402970253.7	324309005.9	370628930.8	810634908.7	632496061.4	743612519.1	652428128	793236320.7
LysoPC(18:2(9Z,12Z)/0:0)	7825502196	7460803769	5269936751	7298298117	7208943103	6644426169	8337309577	9484145161	7962508967	10114774459	5709904353	4864709526	5642430425	4791620757	5462650105	6723595789	8356743693	4982592297	7451100303	8830335045	7587956296	7629686290	8319855887	7551581117	7784680962	9219640663	9730624931	9192777452	9307601839	9509894392
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	112062612.9	150180712.8	71770051.14	149834094.8	159986961.5	80104898.15	182020514.5	240826180.5	141801886.5	264779230.1	87392940.99	47520920.9	56701395.23	70958002.34	68182531.04	90099901.56	112579259.9	53049004.35	118348138.8	128866861.1	111647865.6	159095296.7	133770878.7	115848884.8	130146154.4	247287842	179839086.6	232254610.8	175338202.1	219272091.4
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	79954193.85	93368146.08	52522907.07	63692284.8	76035861.22	47535582.67	99169209.27	65343894.96	63124510.67	77863362.56	46207357.07	41865494.45	56065920.15	29002218.67	51727068.09	89898751.02	81586233.02	46107359.67	85646324.88	77743874.02	31121067.46	65058342.03	42100710.1	45850234.11	64332320.05	105206883.5	55486211.45	54118880.58	89577581.82	46943170.96
LysoPC(P-16:0/0:0)	19332702.73	20056922.64	33368536.66	25117970.43	30349328.97	16721615.18	32611787.51	17752237.14	29271809.83	20916174.28	24108864.14	25946730.33	18046978.19	27445659.09	19700521.22	21133186.53	25601359.33	16526052.81	30297161.33	22646759.14	18737746.51	14545803.83	24037174.62	18582350.03	14535713.97	19923527.35	15218094.15	19497102	21755961.89	20045118.44
LysoPC(P-18:0/0:0)	59979701.18	65160114.43	66176646.4	71644257.23	73637857.83	56069505.4	97390567.14	78681955.37	80390582.2	81578446.67	52702314.98	71402253.53	56823936.35	61769587.48	62572647.57	84307345.98	61903719.63	34423234.93	98233633.19	58402629.9	49333069.09	53600789.82	63670826.5	47610638.37	57494435.5	73833837.29	74325644.43	75548264.61	73319509.53	72418341.61
LysoPE(18:1(9Z)/0:0)	275389468.7	173673495.3	182042561.6	236638532.6	257769385.6	234768566.4	283062747.3	213515773.1	209598908.5	212336672.2	115535511.7	99795472.03	92002608.19	120033631.4	95206496.21	212236886.6	193705155.4	85721646.36	259213560.5	200973416.8	146276762.2	185211504.3	188540248.5	144313088.7	177132263.7	268470248.7	211161712.4	207544954.5	239740035.3	192805456.5
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)	251410346	281608681.7	309853788.5	372730167.9	336511285.5	270586973	200433529.3	449859147.8	182327505.5	421575607.6	262629022.6	183541955.1	176542119.1	207933456.1	164529097.2	208968348.3	229907624.3	169303894.7	185216996.2	229750437	232714415.2	276478167.5	259133562.7	243987478.8	271611787.2	306988917.2	316887211.9	203216621.3	233361153	234547946.6
Menadiol	24661895.26	23798664.7	34371655.39	28575826.93	36250935.73	23422953.27	28424540.02	31358657.17	43446175.72	32776833.96	40248576.2	36778402.8	35983758.93	44027691.08	31966214.15	38521543.49	51180043.44	18923579.37	34091642.87	47363773.62	74803850.6	36693852.68	54001784.66	43006373.35	40526492.32	53250298.46	32690187.54	38308917.59	60868434.75	44495760.59
Menadione	2347762.148	1603600.025	2601430.595	2473877.606	1710723.202	1342435.686	2611930.552	3540457.257	3409083.012	2200915.232	7707285.895	7399599.886	4363519.749	9611041.779	4680756.506	2062314.68	2586685.964	2665517.002	2293973.426	2232653.4	9377741.78	5449747.418	6358438.667	5969653.94	6481169.319	6757701.555	5432185.893	6828632.14	6887419.999	5212681.69
Meprobamate	989121.2456	1471844.099	990466.076	1052532.212	679744.3173	430117.8716	1936548.112	275094.4437	1830664.173	551549.5211	631415.4814	931062.3543	598354.1819	1076843.362	724526.7536	1040797.675	1019062.184	383722.2553	1154423.948	1023159.98	677115.8304	1403163.608	677866.0519	495513.151	761658.243	1857500.372	1814562.538	1494054.048	985662.6855	1148868.436
Methacholine	55387689.91	59667784.27	52813349.76	64484386.64	63028104.77	33963172.76	42729546.27	34082023.38	29414164.68	29514623.11	27324860.57	23897080.53	21088563.16	40491545.17	22507636.17	22975818.99	31040746.47	41295708.16	32782297.35	30384322.94	102553040.9	169423862.2	86230317.13	116766507	161792274.1	76979669.98	48752537.99	51573355.43	53438560.15	73183642.89
Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate	1444087.51	2101510.098	4529889.976	2619837.727	2948237.175	255892.1001	457216.7814	441973.6021	880712.35	483983.289	5731045.067	5490457.435	4558373.203	4205171.579	4693307.702	1326709.473	1884043.268	2082029.999	1685967.588	2267602.355	605559.2199	343130.951	623021.4578	479291.6366	310601.9692	125670.6042	116979.3399	261242.2043	312257.4697	260170.9935
Methyl jasmonate	4075989.572	7427902.887	8432736.861	7414820.702	8909192.897	2041497.461	1748447.482	4398892.586	4232595.733	3033485.829	8317197.46	7735515.512	7937624.225	9099283.839	6870675.669	5140629.008	4333640.392	5355304.061	4657238.785	4045701.007	7811194.382	5576834.993	7541348.359	6375681.748	5380613.297	3579965.057	3228711.818	4436826.355	4678687.324	4468974.049
Mexiletine	2277034.544	3110132.216	4001420.763	4219111.586	4188777.429	6354663.132	4551022.352	30068056.05	11713143.19	27499020.95	4348023.902	3439367.636	4719482.537	6003910.125	6567330.255	24827025.04	10962741.3	1988291.712	20566163.97	12725471.78	1872758.241	2076938.558	2243464.37	1957257.468	1997087.102	6210830.073	4940007.343	8048948.081	9786220.325	8068815.597
Minaprine	234342.4492	631282.4684	319717.0791	634660.9657	744683.4708	394449.7679	1184345.064	468735.6568	895346.427	603542.3782	761977.8166	522280.2811	529279.9981	828666.5858	541673.7397	1603333.918	461926.5328	503733.593	782505.1222	581566.4605	1066714.446	1950372.163	1154330.526	1147544.763	1956807.036	1645183.168	3168102.952	1208108.588	725854.6028	1233660.986
Muscimol	1076924698	1300382771	1059787906	917340151.7	852210658.6	1176431824	1677694302	1202298761	1036658948	742357224.2	719714088	801579837	705785873.5	694197657.1	457115822	884122641.1	790224929.6	297602641.7	864313681.2	1258720308	1467380520	1234870876	589462796.6	1011996374	1854728046	832923716	679017692.4	1162070607	1183786796	1167108377
N1-Acetylspermidine	37572264.39	38918356.41	45683418.52	56918792.44	62744398.66	16727248.64	58674951.51	25357061.05	41596194.32	23886442.6	37206630.98	40422801.65	39290806.49	54187316.23	36392056.61	29379506.54	28028328.04	20932245.22	37095038.4	37468749.17	5572884.576	8159276.846	10352798.2	10473721.09	7140598.938	4185763.773	5890489.618	10467131.25	8478057.804	7559494.026
N2-Acetylornithine	22490462.59	19418293.9	18218717.58	8341749.983	15813535.83	28898782.09	45492430.06	30303746.97	37161987.26	28204679.85	20534901.9	15471907.61	18410570.6	18788999.5	19768324.68	42676966.09	37890989.09	9281265.362	47420626.48	39443145.45	23315912.53	23066740.23	33110568.33	37295207.91	25997687.33	51283959.16	39868350.96	38341651.95	22472634.27	33578309.16
N-a-Acetyl-L-arginine	42876126.59	25073242.57	19626902.39	17950123.71	26464759.84	41272588.54	78215896.68	34704578.55	55890139.03	33403737.47	1834058.078	10028243.08	2959594.919	8096802.792	7312323.808	25665277.71	24426662.43	13822213.38	35735142.24	24326258.45	43543524.13	45042040.21	21062151.44	21451249.7	47598399.03	21260292.03	36277510.81	41971545.62	31896407.4	39075645.7
Nabilone	10968200.71	1885606.328	16463103.72	8636688.505	7485268.77	992448.3256	24023475.91	16477525.08	440238.0904	17484306.42	5228096.241	1803320.539	701772.3882	477834.5876	789766.5054	2325886.625	4105885.292	2341841.832	11546269.55	3353246.576	1362924.513	7016869.975	2515247.589	2030144.415	7951956.815	21733283.62	367475.8631	9908541.525	11671971.7	7643473.603
N-Acetylglutamine	13489195.51	16011114.46	6887753.294	12272513.39	11310494.4	15789906.31	40151613.74	27213272.08	19535616.66	30042254.53	3073281.29	3539490.985	4374738.942	6973852.188	4133845.175	7646498.056	7631258.924	3340552.182	15779366.43	8826172.709	3712998.255	2374511.357	3881235.298	3246337.824	2108432.879	7573564.394	10546891.31	14716374.74	6260694.868	15380750.72
N-Acetyl-L-alanine	15572578.86	14608518.47	11446823.33	14876278.37	11805008.73	17993453.88	27310330.49	19458512.69	18690466.81	19387200.61	10520432.08	10933546.74	9324222.873	27425376.83	10920010.08	8969761.195	11973484.33	11905542.36	13216750.67	9530097.406	8150453.545	5950900.622	9525433.962	10458375.42	6026620.322	10433078.76	11377299.28	11444035	7541501.448	16131275.62
N-Acetyl-L-phenylalanine	65924397.9	52585992.54	38098591.02	49422460.36	47278012.96	29848422.96	99940676.27	49600118.14	86601140.47	50497524.76	18618150.85	28577407.9	27826609.46	32371221.98	29474400.28	20826101.09	38286706	15170867.22	37394487.43	36548640.35	44444974.99	23995607.37	53409991.51	38990738.82	23645166.23	37733344.15	50952771.53	51194325.18	38723206.51	50876376.26
N-Acetyl-L-tyrosine	17328071.83	7298419.187	5511634.416	5467398.627	5492935.28	8432364.781	19943992.32	10420337.41	15769712.38	11342855.35	1751849.31	5144565.098	4447008.403	7512184.655	3532155.768	5372845.507	5623393.104	4221088.652	10081305.89	5549040.318	12530269.55	4892757.014	10087047.4	8934542.024	4154157.668	3857253.582	7536123.483	5932866.299	5154488.188	7359011.811
N-Acetylserine	97260251.2	84789279.88	88840466.05	72102252.54	68982572.2	123163011.2	152755496.3	121368824.3	102513546.3	113460784.7	81393853.67	79260518.96	113986319.3	102292958.4	94704318.07	103821164.4	104657346.1	88525982.74	152592951	113364021.9	129250257.3	206840349.8	156485772.7	147532452	231890826.8	123630788.6	175823875.4	174290529.9	137238116	138071576.7
N-Acetyltaurine	6895130.803	7458579.682	5391021.09	9890048.973	10230603.97	6214982.585	11230254.67	9581259.364	5259706.076	9295558.605	7592462.848	10898984.35	7191827.673	7884227.276	9293888.865	6251720.947	8091779.131	5445704.319	7080659.685	8641396.793	4904737.89	3447094.83	4828385.623	3302095.846	3843863.575	6502281.58	4747155.931	4757561.058	4695570.71	3815452.092
N-gamma-Glutamylglutamine	33673799.65	25136006.34	28931769.56	15733923.68	20485109.41	70730626.67	62315921.42	31947313.08	37136057.19	38666326.05	14500723.95	11282509.16	21564283.59	27491356.46	28342107.15	30788312.19	40176548.39	18054555.8	50894553.91	42894087.87	29947431.38	17530530.28	21789573.55	20749829.99	17538711.42	50031826.05	46442728.97	49128973.28	29357261.74	42230707.98
Nicotinic acid	1933895.224	3158624.551	1718040.657	2217338.165	2913707.043	2416772.883	2769851.472	1391279.115	3460342.638	1653039.121	1446486.689	1704643.401	3446378.428	3240734.236	1668198.685	1171620.497	2556346.938	1240353.52	1533487.993	1360131.053	1397389.829	1387108.008	2266766.47	2043358.261	2291404.73	868496.8419	1003161.2	1379685.247	1477102.406	766868.186
N-Isovalerylglycine	50344392.07	39993950.8	55821630.08	42831577.22	44415611.79	54954070.9	219505045.2	191700244.9	74278560.33	192799553.7	15768818.39	21835963.31	15755263.94	61331308.92	16545573.46	20044686.35	43200798.11	15371206.61	108872964.4	44287967.4	14996444.88	16717155.92	24234383.48	18344825.76	15198579.93	63142634.12	72072524.94	134258913.5	60147566.23	110466180.4
N-Stearoyl tyrosine	16264822.57	21726819.38	15238258.92	17031597.81	18005329.48	15700108.03	323090.4157	26507792.12	22431592.93	28198443.31	18051032.76	10603426.54	18675158.95	10636889.75	16467224.55	9727537.771	14293311.4	8744963.906	25005897.87	16330590.9	7488454.757	12950179.51	9509447.927	8763356.51	10039941.09	8560713.768	2904669.047	4744659.304	4451243.184	270255.8178
Octadecanamide	13783623.43	14202619.01	16477290.3	13563138.1	15060132.58	3076517.269	5036396.106	1607652.101	2704755.392	15676427.29	14907084.83	15044004.09	16178822.67	5910053.861	15198429.19	35524053.42	23650436.88	9638443.593	18201469.41	27347423.52	25471913.4	30602329.6	20507456.53	13800413.91	30230961.87	16307841.64	15687564.21	12842477.63	30634621.22	15870493.85
Octanoylglucuronide	29824753.23	23811230.37	15033779.14	32502365.36	33057845	16778820.45	41327567.69	45162207.85	22529712.7	43396997.86	19532857.65	34645408.78	39937763.46	59766258.04	34440481.11	30115677.49	48405409.54	31357373.82	65498368.01	49314942.77	45375396.04	29039313.78	65858794.62	27563164.66	29628219.65	58238404.01	68933548.6	43791204.33	41882226.71	41265770.25
Olanzapine	3850779.499	3309370.32	3642076.308	4173579.53	5610088.326	27340126.87	26251134.76	60548241.81	10070390.59	63584014.35	4948615.196	12004306.09	8254297.314	7205795.339	8085733.675	38990736.76	43682014.8	6251125.861	29777240.11	51319187.9	3834168.753	3143442.285	3005211.701	2925863.741	2867180.934	5627382.071	2570899.572	3169917.044	3020393.629	2931205.639
Oleamide	262632331.1	256366990.7	204171465.5	324638219.3	291713808.3	147842615.2	192694171.4	277569351.1	170800240	213365397	252505042	268649940.3	263917707.8	223633564.6	194777427.9	243118789.2	228408342.2	167403557.7	173765354.7	247741524	261018405.5	294879370.4	199168709.4	157078428.8	287860510.1	165344721.3	191798144.9	151250153.1	144043120	136441832.5
Oleandolide	681879.0801	788475.9486	1094849.349	692446.9408	733580.6901	138056877.6	211415578.5	377833262.7	125200515.9	352580034.6	720804.19	550489.6601	1063650.281	362100.9498	1084970.309	290076083	58622244.49	421312.8721	147765776.2	58237678.51	200944.1305	45595.83627	319055.8773	178720.6766	56421.60791	168811876.2	84589155.42	169552426.4	169150175.7	157526482.5
Oleic acid	893388.2387	1119048.787	2288114.711	1223702.97	1640082.596	1235339.212	1021851.535	2994148.482	2424372.586	2758193.871	2413719.836	1687903.644	2966146.942	1678051.117	3416286.13	2645176.155	2698181.545	1573170.191	4763024.182	2239451.004	757715.8962	613583.142	1001602.618	568953.5912	624888.7954	458558.6696	161489.298	394559.3386	452806.5968	422612.7453
Oleoylethanolamide	3950274.616	2751486.523	2267432.536	5037339.64	5529406.646	3531741.579	6177790.873	7941691.487	3442351.036	10047918.61	4199904.301	6616542.844	5973418.765	9660023.988	6785538.396	9405655.857	8237920.419	5625204.425	13135710.35	8466362.022	9255669.622	5676190.074	9740569.121	5446419.889	5509435.559	8117953.185	10262739.59	7113457.614	9446982.356	6281888.847
Ophthalmic acid	2911621.259	2594196.031	1445699.098	3735291.542	3797267.391	9041755.806	9294421.719	34585420.75	4481635.837	36809179.76	2829723.175	3473384.278	4540480.122	4924705.163	3667974.105	14759159.61	18056374.89	2284220.911	34975771.29	18827717.26	3867404.611	2166369.653	3678359.19	3530797.1	2136160.829	9906637.862	9042543.117	11557553.76	6820494.519	13975380.22
Oxidized glutathione	265598290.6	250880925.4	228136839.7	426019877.2	420008811.4	417646566.9	962862196.3	689564191.4	661078593.4	712389116.1	126517214.9	100820213.1	220137772.3	143571136.7	230338420.4	514784868.4	457546308.1	157364097.5	681277316.9	468272587.6	170380746.7	157418310.4	137042696.9	157849896.4	149277271.7	524155088.9	371241761.2	579885794.1	307185429.9	651144291.5
Oxoadipic acid	3985538.478	3275956.038	5057869.505	6645684.643	3859261.471	6818915.159	4557667.07	5318355.15	5241370.091	7320595.509	4488906.038	8370930.911	5702811.908	7526308.859	5093210.387	4830870.924	7359324.502	12645085.38	7922651.546	8494344.388	6834956.709	9966061.066	6897458.936	14405316.43	13420669.48	6056899.088	10000811.66	7012977.967	5936611.937	5804139.952
Oxoglutaric acid	30052545.63	19133863.84	20416035.01	25198999.66	28288615.75	14033783.94	25487603.38	35327059.62	18742441.71	35346618.46	12070531.24	13664512.57	12548861.2	20605082.48	17619678.61	6610821.66	6928690.837	12374519.09	13780519.01	6470134.559	11112438.79	5398358.208	7071520.355	9688595.883	5632309.641	11461017.51	8520157.018	14852208.59	5031193.598	15553965.54
Oxybuprocaine	988184.3549	1690016.817	722004.6519	1233593.322	1386030.116	809129.5325	5183864.654	2010629.28	2230148.506	1993983.957	652994.6973	466368.1204	1185799.329	744861.273	644556.3743	926723.2142	556174.7284	434475.0209	695009.9229	592097.9699	1600784.13	1488359.957	1789893.82	1282174.269	1249362.375	1584733.834	1619853.877	1143842.899	814259.9128	1232654.318
Palmitic acid	4323898901	4195661687	4189707741	4761684824	4226092063	2875931660	3023134457	4821713170	3292487514	5316810938	3226360304	2841091218	3904820945	2746526218	3666540828	5795195745	2904425495	2177931586	4657429597	4077182371	4578943095	3802622792	4709220061	3426022696	4020502710	5268679912	2955957339	3312702310	4770303531	3406418014
Palmitic amide	37834802.27	28603421.9	75231536.93	29209679.5	45138754.58	40290405.27	65373120.05	44571413	34868329.36	36206734.93	32757958.09	40727143.5	65341974.36	49670681.65	62635851.54	72028501.27	47400883.7	33330171.15	33892415.35	48223239.38	36909800.08	116081305.7	50582347.79	65355027.07	115620603.7	33382021.63	23710828.33	26790767.97	66866078.37	23764521.74
Palmitoleic acid	43784555	32237121.11	39443690.21	29081497.33	35237217.17	28346642.7	29123590.53	39758013.14	44687234.2	41137068.55	108141518.8	40280933.75	53572158.45	62296998.71	51496419.67	35676687.3	47586064.55	63222208.69	51757854.5	41830512.56	35255125.05	32467256.04	37658774.65	34375546.39	29889455.43	35645336.26	30748821.31	31481489.85	45935247.45	34550496.76
Palmitoylethanolamide	163503886.2	201658726.7	203194154.9	200285264	197341586.6	88886086.79	148542962	182673093.9	159896510.7	201202937.9	124065398	153779637.2	160069365.5	118704949.7	152982004.5	165106233.8	129354581	84089543.37	166360963	148267929	134932147.7	143683067	188248524.4	118700508.2	139964765.9	166235045	120642925.6	113001718.7	165729462.9	113911305.3
Paraldehyde	3345192.782	6389452.231	6518947.432	5326921.126	5863522.843	3524357.389	4449130.953	5561664.111	5780846.192	6629648.299	6539058.713	7339409.897	7677935.835	7469387.046	6487487.189	7625860.276	6911207.006	3338974.572	6263795.791	7000663.568	12024921.42	9068363.522	9218086.262	6706369.899	7634781.544	9171156.904	6301288.725	7007530.526	10220369.78	7411881.642
Paucine	1608444.94	947693.9883	1045828.427	1422458.035	1668341.179	906841.5537	1499457.58	1647651.955	1678304.613	1996073.087	1539331.606	984994.818	1812003.244	3095053.386	1675013.833	1656563.908	2876324.176	1098686.715	2351344.973	2458716.94	2908339.295	1569454.787	3255431.997	1449133.335	1297829.039	3121003.314	2283281.012	2075940.529	3469756.526	2275219.474
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	25844821.3	25179885.03	36281969.45	27004461.97	26612929.35	19991217.52	24452394.07	32691538.17	24630618.26	30984697.76	26620936.08	25980030.14	25172383.73	27398074.32	24438605.18	28891926.14	25775024.83	12552882.01	23055194.65	22860773.87	30769969.93	32711645.35	32660364.81	33406605.8	36837703.52	27603843.63	23187958.67	26700924.93	41663668.91	25702387.39
Pentamidine	10195424.63	8108077.245	9069930.897	9109617.833	9802077.167	6076193.48	8973544.101	9349770.896	8010979.36	10746268.48	12032620.55	10267551.57	7110645.566	6995831.305	7542700.087	12125646.36	7215429.954	6406859.984	6323022.648	8959177.447	6479018.833	6083264.288	6339185.205	4092727.274	5300858.837	11695642.83	4628332.064	6401233.544	5153447.728	5561364.332
Phenylacetaldehyde	23619974.91	26411887.95	28377195.85	31781790.21	30637662.49	7968319.765	48668856.14	17942616.97	27389467.1	18314371.07	12790411.55	18819623.28	20928488.53	21427816.08	20551003.47	21392748.59	15931158.4	11162803.9	15357355.86	16022412.93	15196328.31	11856579.91	22312653.76	15853132.55	11871609.86	36745958.02	23153706.73	18873722.75	11285960.61	19218924.86
Phenylacetylglycine	59270454.68	31981153.03	35404297.24	49715964.41	48673428.07	90623033.92	122250981	129295558.8	108656617.9	129047943.3	20401171.67	28087077.7	73750954.91	63435323.05	78427260.54	42740319.67	91261227.82	73673107.54	145851173.9	91941760.74	50121160.1	79727821.82	65159379.4	56446829.28	79013844.63	103770384.9	68674614.12	106741005.9	222307241.9	107709806.1
Phenylhydrazine	37616577.12	15434285.5	19718365.16	7648892.263	7230355.977	4645124.204	7818694.762	7559878.386	5515107.759	7172266.653	6869156.432	3156657.43	2260951.88	9028025.337	2445620.252	1934807.653	5655659.68	4740485.428	4544297.832	3564141.484	21801032.78	25062460.45	11904179.44	15745845.92	22980370.57	5229915.255	1760225.893	1751238.186	1787035.552	1748065.559
Phosphoric acid	222069750.9	213111342.4	151265006.1	197447533.6	228407278.4	105563515.4	245906782	218190999.7	157077297.6	226145452.3	103012611.7	93773246.45	112270598.8	60440152.32	137003425.9	149476020.2	195231821.8	102397251.1	150154895.7	208846344.8	118383931.3	233402430.2	184046162.4	192423391.3	215547434.4	129379704.7	115494231.1	150745716.5	136313117.1	184600256.1
Picrocrocin	393630.26	1251969.268	1051998.877	35613.83931	1081149.377	1057502.045	2143987.423	2332635.043	1647980.377	2991911.493	616423.0359	891070.3634	1362675.621	951129.7025	1642644.229	1216981.694	839912.8584	395408.4762	1090446.658	787072.5336	443671.7977	720294.7616	674574.4703	28707.91549	694947.5063	1323391.249	1691929.846	1192928.07	1031515.96	1400011.377
Pimilprost	4783633.125	5666907.025	10370584.05	3829888.854	4010366.747	6490162.306	6081661.751	7479610.516	5054782.795	5508071.183	8455973.84	4884571.631	3088889.541	3020521.029	2564796.675	4702989.702	2960841.572	2623807.832	3310892.056	2968578.038	4336976.956	8600825.315	3325204.695	5181605.853	7306702.914	2702810.706	2174116.325	2524983.969	3862414.532	3348198.074
Pipazethate	543165.2043	551863.0774	620501.0441	526991.8327	537818.0909	488610.9399	2369313.533	2756796.538	1835786.613	2630108.448	345485.9161	941770.6738	491532.0224	411230.1245	546010.6302	1926824.334	622278.4832	225133.0535	1169510.162	910619.4519	481814.6879	407923.6794	344108.358	374479.0862	406452.5686	342895.0244	315185.3983	354400.8549	398099.6848	315484.3939
Pipecolic acid	11912152.38	29066759.74	33756924.75	135640577.6	40748418.13	24264567.83	39362957.19	32583588.09	38050159.12	27711992.34	24842276.39	29200801.89	24175821.66	32608479.41	23310083.9	34065986.02	22088243.44	26189785.7	32747769.59	21892661.48	18682157.87	25142346.09	31760660.37	24028077	26063398.34	32333314.42	22675003.45	36633547.18	26596310.85	31149789.27
Pivagabine	8288032.386	18873718.82	21622158.1	26517610	24368842.72	29958694.97	92345771.67	78788467.82	39544451.6	71105202.77	13457564.33	11979373.47	11402334.21	15888665.51	14176019.74	24460476.82	17063883.61	8868354.266	44993426.84	21112685.49	1319341.98	2473314.269	4026577.032	3231843.818	2553811.251	11545721.88	11518283.18	44310692.98	16733986.49	41365866.44
Platelet-activating factor	5719013674	5755745380	6380296536	6330877665	6744142692	3988089666	7651224661	4940303216	6906990846	5257085942	4934369939	6001501746	5648934074	5024937764	5546879677	5017588217	5521138173	3800249547	5929629368	5031386624	5742465746	6149589629	6388423075	5735561337	6062944353	5148258563	5414250186	6417501458	5598298907	6544022205
Plazomicin	11775597.66	25481380.77	44200432.88	19599952.47	22127128.87	24557342.06	23040965.31	18402055.22	29687122.91	22652361.55	41438308.84	33565769.78	23158269.49	27342305.28	18341202.37	24005958.07	23490521.45	7539983.393	15127980.39	21254125.97	38101055.59	36523581.57	31462812.35	43203116.41	35461251.46	25774163.2	14216757.51	22506100.47	27043365.08	22028212.57
Pregabalin	395306126.2	515912457.6	440810128.3	371648021.7	298149133.1	247301918.3	492870596.5	223477088.5	357556493.7	211244375.9	369624223.1	298190239.7	320000652.8	463801483.2	327240346.9	360583865.6	504751929.4	379932066.6	432233882.5	500448960.4	782811628.8	1196053206	753532505.9	772829680.4	1161525445	951083880.7	422652600.3	676261223.8	517606312.5	659358379.7
Probucol	12497929.29	21337500.95	24161690.88	11467726.66	14161343.03	14616577.78	15955078.56	20958093.65	25319498.08	13597918.93	31862584.74	29047264.39	18244741.56	31720396.12	20594467.37	25435253.08	18541789.97	6584674.926	13847683.76	20607504.53	35062032.81	31243540.08	29010629.34	31271046.01	24428506.2	25415590.28	13427016.18	21601204.37	26813236.98	22689246.23
Prohydrojasmon	633266.6308	856729.7663	1400078.299	898249.7113	1009225.484	14927446.95	23869460.62	66282369.71	26759334.59	60494164.12	1121796.613	679300.6795	1036946.941	739845.3972	756697.0593	33196549.18	17724885.12	482233.6768	39917914.22	19172713	418541.0524	485612.8289	631350.2767	657251.7164	493684.774	11780996.99	3864419.284	11212622.49	8675056.04	11043179.32
Proline	57236125.04	60414033.37	53381471.36	36223191.94	36256386.59	31666500.1	114172004.2	63521608.14	75204251.7	58051440.13	21571079.78	14668897.5	26661693.83	23647909.03	26007582.12	34669293.93	46248765.75	16451650.68	63471853.9	53172887.49	83131992.2	53767028.88	71704485.04	64040435.32	60626851.33	68904855.01	82259133.78	71705827.81	76898346.49	62600774.48
Proline betaine	1508615.626	907363.875	614716.2651	631698.7407	1215520.033	1007301.82	1897132.271	1170643.493	615822.2097	1039490.647	878848.7159	129036.2691	949426.9553	1100050.426	1001581.606	1110753.236	238344.0291	965551.9604	209123.6289	1062150.244	1119252.379	1171873.885	1368846.124	141438.8981	1175667.181	1293310.598	182512.2163	925827.1277	141572.6891	756040.7955
Promazine 5-sulfoxide	115938788.3	79671688.61	87529062.41	61260425.44	63446152.11	23790079.17	24238749.86	10593168.22	28059862.26	9659741.731	80937316.9	82301846.31	51885589.75	136631569.3	45759444.56	12343169.07	29818324.58	44004094.75	14586648.7	30136713.07	388484.2811	440992.5903	360162.4427	331655.9448	399387.8503	306616.2118	256206.1898	245513.6216	305305.5272	274873.5464
Promethazine sulfoxide	11796066.2	15343162.28	10211738.67	13340776.11	13875467.62	10427288.85	12010677.63	8593362.146	12235631.64	8732119.982	7643402.955	14908122.65	10297577.5	13025912.37	11576535.51	8470812.511	17473262.84	5992828.628	8609782.788	16246649.11	159205.88	94031.24488	248438.8967	106424.2652	80107.22054	90405.72645	93117.38124	101633.0133	114763.9672	104375.2793
Propionylcarnitine	3096065.999	5529061.134	10581764.13	7114009.611	7706602.45	16997820.64	20536500.06	46196015.75	13260667.68	52365435.44	14532620.79	10704138.97	18467013.74	14126319.56	17789298.81	24601830.97	24089360.41	11291351.96	55069528.76	23988670.9	1892137.709	1211272.94	1753408.386	1707672.973	1795819.218	2057639.628	1920648.817	4172436.933	4048931.125	4126894.473
Propofol	1502950.474	1996525.184	4451495.483	2688123.515	4357715.784	632177.6051	691630.495	914638.356	931959.5465	1364043.786	3851882.936	4735917.976	3539000.08	3885435.131	3320965.11	407176.349	1073875.413	2884931.076	1764305.849	1218626.439	1019777.436	882818.1792	1334178.753	663998.858	677885.9278	217299.1563	175051.5479	348053.3109	530167.8756	248660.642
Prostaglandin G2 2-glyceryl Ester	65916614.28	78246185.62	85536809.74	92923223.09	80095413.64	50180161.72	62766204.63	83400985.19	80199117.53	92276587.16	42575696.53	57192550.97	55995869.79	48294857.56	52132438.91	70569402.48	57151596.13	26527121.93	56984032.97	45380839.09	59724523.42	57573854.44	73480750.73	44174401.7	50688006.38	57523166.32	43009234.12	53159809.36	70470270.91	50654468.96
Protodioscin	3046270.359	1209840.238	1684821.23	2186724.532	2619345.787	955693.6461	2775557.465	3106024.632	1123158.834	2234409.978	2422368.82	937792.8314	2001048.88	3283832.564	2285894.83	426264.8163	3539873.285	2119438.191	3002962.472	2636095.624	1176079.46	3351265.801	3581619.765	2634782.774	3576023.248	2827535.088	4047116.242	1795631.29	2771355.769	1467154.688
PS(16:0/16:1(9Z))	1278255.148	2516941.738	5188680.92	2364791.049	3116966.889	1926275.791	463390.3924	7792975.914	1600166.63	7646636.425	6016040.473	2474289.81	3540093.955	3165027.699	3780419.316	2141302.804	3987634.513	2000063.434	6450543.95	4153351.515	1342121.487	935513.9695	889783.213	600251.2582	568000.0617	374024.7891	274720.1552	840063.3907	346793.4272	680812.3711
Purine	124223340.3	128793053	96708708.45	149953192.2	155039271	94553043.59	223590423	129287392.8	267737868.2	128719583.8	81381826.56	82375443.65	120187243.7	96929679.98	166926774.4	159385717.8	161486380.2	108596000.7	188977751.1	146607224.6	84462756.83	91178818.92	72944706.77	64388815.03	74744175.94	129993713.5	108909626.2	128594796.4	107194732.1	104133187.3
Putrescine	1001722.506	2192760.656	1069886.098	1561106.069	2008492.899	3568130.881	4589019.168	3712609.156	2880758.817	3081691.38	1086433.876	879642.4678	524573.4741	945536.0654	735634.4388	3426137.596	3121937.989	1024253.575	5325195.146	2472904.481	978369.2544	1779385.518	1205916.839	1391401.706	1884729.517	1961550.823	3499319.672	3343486.192	3176481.51	3076375.278
Pyrogallol	18348089.4	24022756.27	18297954.5	22054284.71	29732128.91	12454242.51	40633745.85	22762711.06	48510992.47	18302294.69	16646786.34	12518766.92	31555502.36	12945156.93	26579103.47	36041412.73	28685134.59	12530038.67	70895544.68	35882086.34	12545066.7	13891606.09	15937142.64	13373766.48	14739279.02	15788223.11	16611902.44	22184743.29	18829119.05	20130242.07
Pyrogallol-2-O-sulphate	1544203.609	14877541.83	117578.2417	25169590.76	31657160.71	1360532.08	2700631.934	2005204.923	9751173.827	2916616.187	92147.26099	1307131.497	125445.0829	678980.503	95297.86018	106173.1281	829495.3377	86574.88897	134489.3981	828986.2514	806186.9344	588173.1397	1373723.763	107126.9533	578167.8132	1306206.561	111834.9481	951689.8121	2081710.732	984046.1495
Quercitrin	968015.1069	1632390.605	865918.707	964315.2631	1221660.978	276725.0545	2895963.615	2118785.362	2035458.513	2269374.95	1663277.69	1086860.993	699503.2128	974728.0079	682790.8352	1683339.446	2383427.211	652092.6135	2605467.165	2404526.809	1309369.082	988955.8732	1999781.92	1442179.043	936724.6666	3119090.471	1044280.912	2084484.142	1362612.644	2174899.887
Quetiapine	16800156.33	20966487.87	20107442.11	16922583.1	17148330.45	32800873.12	49228794.81	30474118.62	48454915.3	31819584.03	5394307.713	15465729.17	7755816.778	8233356.897	8005259.542	44253725.9	15032771.03	5146405.436	37848691.98	11771513.84	11998841.16	9939706.112	13214470.74	12709214.01	7961067.459	6572855.305	4216313.444	8798458.592	4209671.826	9041307.724
Ribothymidine	28520381.29	20289716.69	21344405.89	12122413.9	17430282.7	61298276.62	50218891.92	22972468.43	33172193.05	33076445.86	11271410.11	8918567.578	14595830.5	20017918.19	21569182.37	21640351.34	30810919.79	12244360.27	39030568.48	33256630.42	22784345.95	12112452.7	14168060.17	14996035.38	12891981.11	39411680.74	34017307	32188773.94	22835557.32	26866772.32
Ribulose-5-phosphate	8854635.371	10234392.85	11012919.3	6331886.568	6896840.426	10591950.27	15801484.56	13905826.2	12247207.66	7620471.184	9757649.69	6607216.069	10480810.23	8764141.087	9843937.298	11403343.36	6129041.591	7964595.497	16157910.13	5343802.973	20956594.65	13975525.99	12713924.82	11444788.47	13227709.42	13972255.72	12890838.95	14551936.59	7360895.912	11112111.71
Risperidone	5402845.443	5294986.249	6135325.397	5163689.233	5287474.951	5258040.24	6021203.498	5360707.907	6023533.467	5728551.867	5495749.747	6014488.6	6458996.01	7934122.453	7768694.563	5053087.491	7786894.688	4182877.566	6723560.363	8052513.867	9816149.186	9738288.555	10234222.3	6981786.214	8001197.583	8945194.467	8241562.166	5918688.53	8734774.972	6742500.382
S-2-Propenyl propanethioate	9999082.683	10281340.8	10445990.29	11610607.84	8200383.96	10577352.09	17745536.3	9985402.843	10027305.17	8943038.435	10706733.5	2481431.945	27485431.43	11471828.57	14127812.17	14309083.6	21412649.22	9249361.811	22895969.01	14196515.09	17892790.71	12665370.2	13433632.64	12395891.43	14014191.14	13303072.42	11836392.61	12759905.75	16853635.26	12060172.04
Salbutamol	1688475.724	2154727.541	3505984.539	3169032.104	3034691.83	5770063.265	4274576.431	28007282.95	9201388.253	25280703.01	3358407.576	2941569.964	3787321.832	5088038.305	5461052.677	24059828.03	10691948.81	1621367.017	17172970.1	12560665.69	1418635.077	1088875.609	1587487.57	1400013.662	1046105.282	6154297.567	4803460.127	7597106.728	9537736.649	7611129.372
Salicylic acid	6645318.811	11599869.07	10478080.99	14638155.86	14625544.15	2796828.219	8915819.179	5827629.739	8654790.235	5919288.852	5677097.117	12862511.12	5558623.938	11937826.09	6482337.137	6295270.14	4550295.881	3676259.212	4459855.994	5576050.99	18699188.81	23479019.32	30022772.07	20966844.72	26901578.81	11137959.11	12249117.54	9654949.699	9731480.434	8548927.593
Salicyluric acid	2445340.103	3889130.709	1671158.37	5220579.003	4663449.357	6441497.257	15661052.8	4375703.507	3354551.317	4313851.985	1031408.861	4999711.934	1903111.573	3500457.922	1647824.135	2050768.028	4143762.581	2901977.71	3144153.283	3846918.611	2077810.301	1833785.59	2874877.913	3370078.455	1833672.153	2682162.243	2840272.056	2962277.579	2486617.41	3736078.557
S-Allylcysteine	17777887.01	10573257.96	6023535.355	8536499.143	8406676.382	5041647.133	27787344.66	8031718.152	12426388.26	7048792.055	5058057.916	4690430.384	5404446.352	4905356.015	5820926.248	5356323.301	9008081.441	2861277.405	5401756.855	9139772.4	4404370.506	7736074.838	5026852.917	2883739.715	7267454.259	3382224.198	7703881.543	8526605.095	4035105.757	8561582.212
Secobarbital	44865700.92	69344047.96	88957746.25	59584306.11	60153231.21	56501879.1	50070263.16	61594490.96	75516942	48832942.32	91449792.42	80790989.3	57930845.7	72517505.98	49658717.29	69837356.92	63459522.61	25048592.07	41419950.23	62166610.76	115619776.8	92523757.2	76747138.23	95014735.94	103846691.7	74402816.66	40213033.47	70245944.49	91588716.12	71205464.6
Secoisolariciresinol	3104946.593	1093516.306	1053381.219	736874.0689	551554.7118	1320529.879	995430.7685	1237319.036	1231257.602	1538640.066	1049822.469	924229.9822	1789479.553	1672085.611	1387586.705	1112969.768	1368097.834	940131.0072	1545988.451	2266084.483	1773488.753	1204296.997	2236705.162	1196081.343	1374444.103	1547240.967	1791401.531	1944041.855	2534403.969	1297355.711
Sorbitan laurate	1802500.823	4093619.725	2386551.349	2370389.113	2532101.651	2825330.347	36928732.24	6516126.089	14307317.28	5717328.527	1604739.725	1169087.471	1173575.979	1677393.713	1111477.496	1217499.492	1213193.875	914063.9305	2970927.093	1142764.557	2630637.778	2706547.718	2860369.237	2440852.752	2349780.728	2813457.854	1458142.497	1184884.534	1477783.54	1304615.756
Soyasaponin I	9896767.362	9650268.513	8118942.036	11047560.09	12048810.37	5992231.256	9887825.558	10576960.66	12535077.2	12031529.48	7942577.663	9817991.737	13266569.09	13311802.18	9406169.432	6993439.686	12563554.28	8440189.366	11012416.24	12903443.13	11687319.27	13158397.94	11496965.5	9763952.891	9480657.663	16390805.69	18252533.26	12201226.44	16089986.19	11341420.99
Spermidine	11393298.93	31117501.02	71136554.65	32673553.6	33528954.6	41548142.1	37217407.62	45853307.44	21364653.76	44275844.05	27636367.16	38897632.03	21128136.54	44220199.04	20142329.92	21989827.19	19032916.91	30183078.04	53872099.67	19615961.34	51791556.06	50327119.4	45629542.86	53684696.23	54774283.01	63050590.93	10265237.94	38185101.65	38734727.28	38559674.81
Sphinganine 1-phosphate	47250886.1	51191110.27	45634207.65	40531216.11	38594378.09	25483306.07	27784182.81	50287547.82	45996999.91	49672834.42	26053783.23	31951602.67	29335485.13	29474904.4	37592391.19	19093787.06	40388091.69	19836468.27	36266933	39025879.23	40879408.54	40578269.54	48327719.52	38931170.54	34639126.84	42077246.03	25272723.27	41564844.82	24502511.16	39317602.65
Sphingosine 1-phosphate	191979154.4	162870636.7	145023797.7	177848825.6	179546794.2	135574907.6	130143881.1	237797121.9	186325743.2	248218012.7	101076852.1	109815743.7	115893491.3	99341918.87	104044504.2	81531141.94	147374144.2	69394709.18	148313768	148285860	166872194.4	222339920.8	242784607.8	183303871.8	198174313.3	222051758.2	173989918.3	254547279.6	184237780.7	248524098.1
Stearoylcarnitine	14925581.24	18004024.94	37836899.15	25279478.05	26467583.18	19742750.06	36181459.53	41439599.07	74140438.72	44100541.6	49398887.83	53220319.49	60040497.73	35423022.79	62351061.04	99723508.29	28205806.79	33450382.09	61674142.56	30164580.36	13991595.61	17067117.03	14983285.08	10607761.56	16710173.74	14386148.98	9403920.785	15608678.96	10446261.4	16709270.38
Succinic acid	1061107732	2157368508	1524265177	1804194881	1664114485	718436724.3	2118387382	1619842896	1605470364	1603903014	190552009.5	168519841.7	189221886.5	244133872	185917196.6	278357742.8	303719023.8	235311834.4	637691823.6	312741853.4	212598481.4	600278404.5	450381838.7	734051019.1	549553496.1	429016690.3	525484705.2	973669341.4	476777155.2	980802416.2
Succinic anhydride	10211088.12	12567683.32	22693295.46	26368528.84	18931034.76	5826787.972	21128264.33	27947736.92	14643797.96	19980498.63	537446.8431	804709.7233	507798.3015	583831.1898	482909.5685	1068061.134	758444.3167	1162360.568	3489113.773	1327945.377	1039697.202	5125359.84	2671377.025	2817672.576	4054066.578	1282816.849	2939785.849	8478437.448	1912054.687	9514582.215
Sucrose	22924567.14	14216032.37	46579268.31	38815651.4	34101769.01	27029961.12	183568268.2	11651960	124143461.9	12641946.13	19473733.16	22349680.55	29015068.09	73603004.57	23556651.27	39561937.08	37836530.29	29432181.07	25138223.38	38507766.81	8578571.703	7318907.22	8643023.432	9535115.516	5555876.523	6216387.197	9963759.474	8022953.631	7533498.349	9267694.184
Sulfoglycolithocholate(2-)	4193395.191	2579961.559	2714216.509	5357020.991	5634434.174	2265844.623	4453010.948	6739650.326	2589088.837	6424165.279	3982658.081	5288507.734	4840408.948	5069202.403	4255187.128	2540965.729	5737653.915	3671332.754	7847919.452	3349722.7	1999390.946	2852225.799	4423934.635	4488542.532	5523181.622	6646060.117	8284662.283	4035545.393	1584289.84	633631.8726
Suprofen	3141019.734	1431389.403	2619914.45	10923184.57	12548478.17	2903271.07	1405699.131	11909835.14	6845212.569	5770761.573	5017232.116	3763634.557	2870537.786	2208841.98	4810930.242	3492916.688	3956531.398	1320731.663	3784327.115	4299239.876	3873577.397	5628398.005	5600173.176	2677839.322	4828547.728	4238631.909	3476854.589	5926442.128	5579505.614	5737660.781
Taurine	269433835.6	202674572.9	272558531.3	160925520.9	185791137	165864755.8	310668094.9	148584948	163528533.6	142468818.1	95206585.13	150642175.6	230296966.1	94483234.33	253515829.4	123170413.8	87041681.29	97470594.37	123700799.6	107889132.7	309585077.9	383033037.9	247173488.9	253074543.4	350052441.1	248301880.2	165297228.5	172567395.3	193727901.8	184584471.9
Tentoxin	17318920.7	22437813.58	28743320.01	20495397.97	20271093.42	20147490.15	19979171.12	26208233.31	31122084.12	25389025.35	24404227.29	27295256.89	20275185.17	23267028.12	18785341.55	28191724.92	20281504.75	9055399.176	14574884.65	20036053.56	39834440.78	31862325.88	31032428.62	27343069.7	27020704.83	25366893.66	13997601.78	24643179.67	34058300.87	26110338.28
Tetraacetylethylenediamine	3037331.909	2416801.748	3658170.44	5722887.795	5918309.397	4976396.456	5772611.813	7316780.442	4037471.118	6602734.739	1297199.5	1525517.513	2171350.015	1866693.217	2113130.477	3299848.278	5072206.652	389852.0417	3651848.134	4777270.221	1193481.434	1287952.265	1397484.547	1715367.624	1295071.04	2328983.61	2603442.264	3044436.891	2526225.296	3628031.976
Tetradecanedioic acid	11372943.6	30142786.12	34109615.87	20399053.69	24810443.58	8234242.11	21260214.04	41043503.7	19868299.12	40796571.5	22055164.39	17213550.41	23266311.35	14434274.56	24899508.75	9870781.947	7787927.747	11178436.86	13566774.26	8959863.908	11218177.37	12365986.02	16229504.37	12327786.18	14600388.36	8052505.523	5331831.531	7962541.732	5254623.604	7883760.919
Tetrahydrocortisol	29311712.1	22235512.97	40324385.72	31424220.8	29338989.71	58273.94505	2302002.978	172463.4274	493282.9826	1257207.798	54426789.27	50347666.16	40144946.16	59944897.64	33088087.05	269479.859	246739.9729	32774377.64	592319.7165	284307.7649	4405520.828	8614988.508	5678722.727	4835657.839	8686315.665	95643.88788	42454.04044	45058.51939	43960.72723	54236.98597
Theophylline	11174951.6	8109468.199	7031657.86	10804320.55	10473237.99	7203635.114	20290286.16	9944459.447	15939102.98	9748475.357	3682374.128	6959989.542	4925859.289	8742114.778	4797698.877	6758794.444	5830959.837	3207819.519	10032602.71	5955697.013	3757271.146	2995314.155	4543146.514	3400829.074	2917972.775	5062779.381	5479415.89	8230636.382	4156286.735	7732318.132
Thiomorpholine 3-carboxylate	12335648.24	6784920.921	13771619.39	6157138.093	10593076.82	17156683.8	18325688.83	5693479.492	10132285.7	8735484.333	6528674.125	3508349.253	6311548.603	7188267.277	7921843.002	7011971.47	6189299.561	18996068.27	6092051.687	5960557.266	5604532.092	5256784.132	3924873.062	4175088.023	4887699.979	4653855.924	5874326.717	4510960.428	5966504.475	8970535.753
Threonic acid	138094826.8	118234294.8	171864129.3	226544700.7	225976248.7	313319842.6	369035357.9	423059667.5	194426826.5	371178337.4	107657384.7	122701753	192190597.5	170769068.2	185864566.7	191345275.6	262760103.4	91175136.03	211843832.3	256268918.1	81079027.98	65231888.36	84514286.73	98204299.48	70435286.32	113647276.9	126948404.1	109189464	106721508.6	125831829.5
Thymidine	18657375.37	21682786.76	23945704.16	22677869.88	21503369.54	8516388.064	17375387.46	9711342.97	18288103.85	10950220.49	22355973.76	20743331.13	28095421.77	33234807.12	26866440.06	18124026.98	13492829.7	24620131.24	17641524.32	16118916.75	17836618.31	24613285.04	24414742.66	22153283.11	26856521.24	9629199.255	8974396.364	14661063.58	16143860.74	15708860.31
Thymine	15848032.96	15978569.7	23272832.16	18058898.71	19080999.66	5902440.096	10408706.79	7859696.026	14783971.51	4364364.937	10910787.5	10867856.07	12265023.51	14478483.55	11748146.21	7686311.819	6186216.201	13289994.36	14196561.87	5662230.825	10163320.62	12287778.55	9411601.7	11070888.77	13602864.68	7424666.157	3173114.09	12462025.52	11492878.96	8101878.51
Tiglylcarnitine	531934.1461	1107595.77	1399848.205	1850541.722	1378121.144	2349834.938	5647034.583	9478136.652	3691669.07	9228165.782	1509330.168	1228984.092	2568728.866	5697922.037	2294427.473	7682866.475	7935377.145	1022286.242	26990982.3	7564542.154	419854.5594	767353.951	672463.8109	646593.7788	914828.5089	2924005.791	5218373.104	1998740.068	4673418.939	1872593.976
Toloxatone 	6737188.385	10231772.23	12306563.1	17245030.76	18443594.04	38075625.36	54116103.76	99333794.22	27623338.68	102625325.2	5760031.043	5771834.202	6800973.13	6700478.208	6723114.176	20552907.31	17013904.83	4780911.893	21591055.35	17357516.6	6078742.478	6758973.987	26229088.68	16684465.77	6243759.757	53773271.91	179782435.7	120259826.9	136198047.5	118280158.9
Tranexamic Acid	11953352.73	9103113.437	13303551.54	7537351.763	9246247.011	6836576.063	21189027.95	15623052.94	32896198.61	14616744.08	10670417.04	18797653.56	7533104.019	18660500.51	6833939.12	11762978.22	13195521.87	11041952.46	10068668.89	13932972.65	11063920.16	17252941	20196093.53	18101261.34	16283455.46	21194497.92	23895337.74	22211982.37	21332294.17	17946835.17
trans-2-Dodecenoylcarnitine	7560772.44	6255875.617	13035532.83	4501415.669	4655011.593	1587663.508	451527.513	6738784.878	4472523.145	9223757.939	17128129.19	25548485.4	14004027.1	23616418.82	14215286.85	5388736.328	4427265.642	15900197.71	16093605.96	6494260.752	3763134.273	2421716.303	3960074.456	3357628.799	3010745.505	1667575.204	1078336.349	1106328.343	1594739.552	1067048.713
trans-Hexadec-2-enoyl carnitine	19632314.67	39672804.93	71565152.95	43920208.29	38018201.95	40292978.5	34388115.46	218130844.4	104622855	208463392.2	84362772.09	50411375.51	97533871.21	49701229.01	108208080.2	69136795.62	61115895.54	77856659.4	185835564.1	64433531.52	9079990.757	7655149.908	14154218.38	9566816.995	9438340.183	4816335.881	1984054.122	6999083.582	7530131.795	7510985.708
trans-Piceid	545155.3423	356618.3804	396046.5053	430469.2504	511662.3884	353535.043	588553.2617	477430.1795	557759.7482	625576.2447	386127.311	300733.7296	467690.3255	679768.7894	437394.0882	638324.073	652767.8621	312848.8847	505090.6652	803930.025	315642.2855	401131.2799	419248.2274	436691.4827	428075.3693	750884.8157	582123.9008	384354.8024	694658.1609	357392.8462
Traumatic acid	5310427.137	9323097.529	13012272.29	11478327.61	11405681.58	8597550.105	24396681.43	32105234.64	28596761.29	33470631.47	7409504.646	13564496.55	7662188.664	9853930.406	8553396.278	26066084.11	23434151.52	6480006.468	32471537.82	28331983.01	6666265.175	6508999.675	6086628.998	5335455.658	7080337.797	11570073.32	11374269.7	11017429.68	11623203.52	12296663.3
Traumatin	4429018.624	4302507.028	6658903.683	5167238.216	5872026.075	4721022.379	4261685.841	6552423.644	7192260.53	6490015.609	5408044.458	9437926.035	5297103.05	5133921.24	4628164.396	6075115.353	4272707.56	3026221.316	5094964.449	4530422.12	11490387.89	12705371.76	9267851.148	6968749.519	12692032.65	5266793.773	3532994.603	5536950.156	8212092.597	7733535.809
Tridecanedioic acid	4210203.054	6116989.16	6456038.819	5660778.101	6465262.63	3767720.006	7726428.101	6582395.753	8040994.437	7938610.311	4268433.97	5525051.921	5961707.446	5801399.2	5754940.653	5964551.025	6200320.361	3423243.898	5152839.11	6354086.431	6687043.725	5694042.001	9393148.848	5910214.404	6966165.25	8088666.756	5024237.448	7073428.057	6536889.61	6722116.257
Trifluoroacetic acid	414718677.6	408149131.4	424224830	400962111.9	398953396.3	479478612.7	437931677.8	409938485.3	388454095.5	385626045.3	450763811.4	449966355.7	450824721.8	432397647.8	454507584.2	488375974.5	457237028.7	482355810.3	442631040.7	436557257.6	459464705.1	440948260	379312434.1	452977300.6	443254410.8	447096289.7	438970031.1	399060044.4	467641637.6	423346093.9
Trimethadione	15863213.55	20432908.4	16091327.71	20611773.42	29773712.28	11531550.25	38965454.03	15900842.16	47409683.56	15544536.9	11454336.57	12272332.34	22925024.53	8346915.821	18577352.88	26037354.66	25193286.61	9178608.487	58647230.93	27753897.24	8557494.437	12910466.82	15389942.67	12441628.25	14192909.04	14979613.51	11419959.2	22316845.62	16777175.76	19223282.33
Troleandomycin	4700092.108	5855677.007	9151665.628	8552921.883	5115160.887	7743708.887	6338860.442	5882684.868	6877423.279	5137748.93	2586007.383	8887281.724	6425258.567	4948506.735	8068282.116	9888976.819	6700908.508	3128606.639	4540971.993	4966790.872	14719110.94	11335636.46	9265204.316	7377251.819	11271432.58	7381297.029	6722077.05	10019617.32	15637827.61	9502985.844
Tylvalosin	53621308.94	68743040.7	87858802.89	59739072.58	58327748.25	56667282.55	60135633.45	59463897.22	76311156.8	61959196.08	87143095.88	70470895.82	64567472.66	76468751.74	60595649.05	69149381.12	64039591.12	31884098.39	46731601.77	69613775.01	115855141.5	105003352.4	89437209.71	97693687.35	98959785.71	74073948.7	49582957.07	68523018.41	92673073.23	62968106.56
Uracil	29900301.19	34982843.17	51840083.91	72324956.69	61740504.65	95745650.54	53885967.61	66588997.82	40113182.94	63900116.35	36024353.31	36440887.05	46532551.08	26770767.39	43151328.05	45798923.17	67811916.73	35696541.2	58619812.73	62605546.13	29735241.87	32263935.28	34754520.14	39704888.86	39795417.54	29787515.94	29919803.43	57308679.82	36088315.29	33634270.12
Uric acid	588353315.8	1158596081	992606007.7	1092361695	992127758.1	768107595.1	1639215680	1198702111	992063041.5	1239525770	312248312.7	360037318.5	300850548.2	292613986.8	308197833.1	279990826.1	282302172	225744723.1	478416758.5	292363475.6	471322582.3	450452370.6	424312698.4	421769970.3	433571505.5	350706595.3	329944913.7	876086938.4	477638691.5	930607332.2
Valeroidine	92852.25581	262426.3217	279901.1098	282825.5281	256543.9653	1802446.224	1321744.426	6400401.373	2816384.261	6510091.429	64498.79458	123205.8948	303243.6669	169950.9695	218304.2758	2291748.518	933965.1213	76122.36125	2319089.04	909897.0637	41067.28655	96257.65553	137850.2548	115855.7833	105323.1397	751653.0841	634539.4123	1881123.331	1302898.681	1861260.088
Valine	1229710981	754610580	899456200.2	366792956.7	613646600.3	808867045.1	435841783.6	852240860.3	991585116.4	835107956.2	323264644.8	422137079.5	551142700.9	735644617.1	416370685.2	405594817.2	667737506.2	301510354.4	708321104.5	716226004.7	820837413.6	727811411.3	921837638.7	681423677.7	677599948.4	918687161	933855223.5	872796125	839347183	873121060.1
Vanillin	1695276.269	3198285.928	2557091.425	2814803.328	2573489.826	1446688.957	2117139.689	2613969.504	2653853.203	2715048.705	1820751.684	2425982.607	2151075.677	1889736.403	3256115.848	1510655.296	1741638.638	1648618.321	1588356.732	1483806.67	4255465.695	3979710.965	4793166.819	4597875.843	4557065.218	2168903.687	1204546.938	2591798.246	3070866.221	2105167.843
Vigabatrin	778204710	605147987.6	493051582.4	447047006	450239431.1	268101717.6	880289737.8	395505640.8	714592975.8	382749893.6	270865042.6	312545064	326028649.7	277505230.6	338521446	330845608.6	386553311.4	196376837.6	439921470.3	395935618.3	778755537.5	536771129.1	625646329.1	606895446	556886946.9	411855916.5	347850251.3	457039288.9	488914878.8	427214407.3
Westiellamide	8530765.217	20544228.94	33548685.16	12386716.33	15013401.95	17438839.83	14135192.89	14210640.15	21859915.71	11898913.39	29384047.22	23522302.7	12282769.54	15753544.99	11404864.51	20753513.46	12750164.66	5180704.264	7273596.268	15228601.32	39612190.35	27832346.37	19811976.65	28975775.28	27212628.93	22030038.37	6283010.515	16001502.04	23914092.14	17311330.71
Xanthine	1627184.863	217715888.6	119181530	161032724.3	164949185	89224751.91	102765201.8	137836689.6	46647598.16	153761595.9	997441.9437	1002933.736	1122253.61	1148871.063	1092208.287	1155824.862	1606714.643	1450445.618	13687641.26	1650570.48	118851574.1	387978577.1	166497858.3	194267667.5	333908306.5	15616435.08	1598812.053	102235911.6	4198308.137	111784760
Zeranol	23824202.84	28589814.13	47674618.47	25885340.56	25780697.74	25305525.23	22000025.12	29774372.7	31468194.14	28939170.83	38676597.57	33835874.17	23309979.84	31380269.12	22719473.21	23268717.26	23688834.01	13119865.92	20084688.18	22849254.6	47328583.3	46021588.88	43420323.5	51400088.92	56140986.53	32303790.05	29011913.48	23583261.14	42006210.96	28667111.26
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Human Metabolome Database	KEGG	InChIKey	Formula	Molecular Weight	RT [min]	mzCloud Best Match	mzCloud Library Match: Autoprocessed	mzCloud Library Match: Reference	MS2
Phenotype	1	1	1	1	1	1	1	1	1	1
(+)-Calycanthine	HMDB0029561	C10573	XSYCDVWYEVUDKQ-UHFFFAOYSA-N	C22 H26 N4	346.21418	11.236		No matches found	No matches found	No MS2
(±)-2,6-Dimethyl-5-heptenal	HMDB0031834		YGFGZTXGYTUXBA-UHFFFAOYSA-N	C6 H14 S2	150.05422	1.421		No matches found	No matches found	No MS2
(±)-2-Hydroxy-4-(methylthio)butanoic acid	HMDB0037115		ONFOSYPQQXJWGS-UHFFFAOYSA-N	C5 H10 O3 S	150.03491	5.43	86.9	No matches found	Single match found	DDA for preferred ion
(±)-Camphoric acid	HMDB0034491		LSPHULWDVZXLIL-UHFFFAOYSA-N	C10 H14 O4	198.08918	9.857	69.3	No matches found	Single match found	DDA for preferred ion
(±)-Furaneol	HMDB0040594		INAXVXBDKKUCGI-UHFFFAOYSA-N	C6 H8 O3	128.0473	6.948		No matches found	No matches found	No MS2
(2S)-2-[(2-Methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid			VUAFHZCUKUDDBC-SCSAIBSYSA-N	C7 H13 N O3 S2	223.03362	7.777		No matches found	No matches found	DDA for preferred ion
(R)-3-Hydroxy myristic acid			ATRNZOYKSNPPBF-CYBMUJFWSA-N	C14 H28 O3	244.20369	13.145	92.5	No matches found	Multiple matches found	DDA for preferred ion
(R)-3-hydroxybutyrylcarnitine	HMDB0062735		UEFRDQSMQXDWTO-YGPZHTELSA-N	C11 H21 N O5	247.14173	1.792		No matches found	No matches found	No MS2
(R)-3-Hydroxydecanoic acid	HMDB0010725		FYSSBMZUBSBFJL-SECBINFHSA-N	C10 H20 O3	188.14122	11.839	89.2	No matches found	Multiple matches found	DDA for preferred ion
(S)-10,16-Dihydroxyhexadecanoic acid	HMDB0037798	C08285	VJZBXAQGWLMYMS-UHFFFAOYSA-N	C16 H32 O4	288.23023	12.004		No matches found	No matches found	DDA for preferred ion
(S)-9-Hydroxy-10-undecenoic acid	HMDB0032662		CJUFNYIRKDOQMC-UHFFFAOYSA-N	C11 H20 O3	200.14127	11.968		No matches found	No matches found	No MS2
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol	HMDB0041091		UEKHBUNMFZUBFK-UHFFFAOYSA-N	C22 H30 O7	406.19889	11.462		No matches found	No matches found	No MS2
1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose	HMDB0034879		ZAWLGBRDVQURAK-UHFFFAOYSA-N	C12 H24 N2 O7	308.15807	0.753		No matches found	No matches found	No MS2
10-HDA			QHBZHVUGQROELI-SOFGYWHQSA-N	C10 H18 O3	186.12554	11.499	79.4	No matches found	Single match found	DDA for preferred ion
10-Nitrolinoleic acid	HMDB0005049	C13800 	LELVHAQTWXTCLY-XYWKCAQWSA-N	C18 H31 N O4	325.22536	13.733	77.9	No matches found	Single match found	DDA for preferred ion
11,12-Epoxyeicosatrienoic acid	HMDB0004673		DXOYQVHGIODESM-KROJNAHFSA-N	C20 H32 O3	320.23504	13.202	90.7	Multiple matches found	Multiple matches found	DDA for preferred ion
11-Aminoundecanoic acid		C19325	GUOSQNAUYHMCRU-UHFFFAOYSA-N	C11 H23 N O2	201.17281	1.633		No matches found	No matches found	No MS2
11-nor-9-carboxy-Delta(9)-tetrahydrocannabinol	HMDB0062770		YOVRGSHRZRJTLZ-UHFFFAOYSA-N	C21 H28 O4	344.19881	11.838		No matches found	No matches found	No MS2
12(S)-HPETE	HMDB0004243		ZIOZYRSDNLNNNJ-LQWMCKPYSA-N	C20 H32 O4	318.21938	12.873	82.2	Multiple matches found	Multiple matches found	DDA for preferred ion
12(S)-Leukotriene B4	HMDB0005089	C04853 	VNYSSYRCGWBHLG-CBBLYLIKSA-N	C20 H32 O4	336.23025	12.105	74.3	Multiple matches found	Multiple matches found	DDA for preferred ion
12,13-DiHODE	HMDB0010201		RGRKFKRAFZJQMS-OOHFSOINSA-N	C18 H34 O4	314.24589	12.292	91.4	Multiple matches found	Multiple matches found	DDA for preferred ion
12-Hydroxydodecanoic acid	HMDB0002059	C08317	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	C12 H24 O3	216.17237	12.375		No matches found	No matches found	DDA for preferred ion
12-Hydroxystearic acid	HMDB0061706		ULQISTXYYBZJSJ-UHFFFAOYSA-N	C18 H36 O3	300.26648	13.559		No matches found	No matches found	DDA for preferred ion
13-HODE	HMDB0004667		HNICUWMFWZBIFP-IRQZEAMPSA-N	C18 H32 O3	296.23494	13.445	79	Multiple matches found	Multiple matches found	DDA for preferred ion
16-Hydroxy hexadecanoic acid	HMDB0006294	C18218	UGAGPNKCDRTDHP-UHFFFAOYSA-N	C16 H32 O3	272.2353	13.9	83.8	No matches found	Single match found	DDA for preferred ion
19,20-DiHDPA	HMDB0010214		FFXKPSNQCPNORO-MBYQGORISA-N	C22 H34 O4	362.24591	12.436	88.7	Multiple matches found	Multiple matches found	DDA for preferred ion
1-Aminocyclopropanecarboxylic acid	HMDB0036458	C01234	PAJPWUMXBYXFCZ-UHFFFAOYSA-N	C4 H7 N O2	101.04744	0.909		No matches found	No matches found	No MS2
1-Arachidonoyl-sn-glycero-3-phosphocholine	HMDB0010395		LAXQYRRMGGEGOH-JXRLJXCWSA-N	C28 H50 N O7 P	543.33185	12.669		No matches found	No matches found	DDA for preferred ion
1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine	HMDB0011503		YVYMBNSKXOXSKW-HXUWFJFHSA-N	C21 H44 N O7 P	453.28588	12.898		No matches found	No matches found	DDA for preferred ion
1-Methylhistamine	HMDB0000898	C05127	FHQDWPCFSJMNCT-UHFFFAOYSA-N	C6 H11 N3	125.09525	0.73		No matches found	No matches found	No MS2
1-Octadecanoyl-sn-glycero-3-phosphoethanolamine	HMDB0011130		BBYWOYAFBUOUFP-JOCHJYFZSA-N	C23 H48 N O7 P	481.31658	12.577		No matches found	No matches found	DDA for preferred ion
2,2'-Iminodipropanol		D08906	WCYGORCMAJDYJN-UHFFFAOYSA-N	C6 H15 N O2	133.11022	0.872		No matches found	No matches found	No MS2
2,4,6-Octatriyn-1-ol	HMDB0030968		CDDRQTICNABTAT-UHFFFAOYSA-N	C8 H6 O	118.04173	0.965		No matches found	No matches found	DDA for preferred ion
2,6-Di-tert-butyl-1,4-benzenediol	HMDB0040178		JFGVTUJBHHZRAB-UHFFFAOYSA-N	C14 H22 O2	222.16194	10.716		No matches found	No matches found	No MS2
20-Hydroxyeicosatetraenoic acid	HMDB0005998	C14748 	NNDIXBJHNLFJJP-DTLRTWKJSA-N	C20 H32 O3	320.23503	13.508	77.5	Multiple matches found	Multiple matches found	DDA for preferred ion
2-Acetyl-4-methylpyridine	HMDB0037071		HRVQMQWVGKYDCF-UHFFFAOYSA-N	C8 H9 N O	135.0683	0.979		No matches found	No matches found	DDA for preferred ion
2-Amino-4-oxo-4-alpha-hydroxy-6-(erythro-1',2',3'-trihydroxypropyl)-5,6,7,8-tetrahydroxypterin	HMDB0012143	C05252 	XWORXFNMQCQKKK-UHFFFAOYSA-N	C9 H15 N5 O8	321.09298	10.342		No matches found	No matches found	DDA for preferred ion
2-Dodecylbenzenesulfonic acid	HMDB0031031		WBIQQQGBSDOWNP-UHFFFAOYSA-N	C18 H30 O3 S	326.19063	10.132		No matches found	No matches found	No MS2
2-Ethyl-4,5-dimethylthiazole	HMDB0040068		BVOKJOZBJOWZNJ-UHFFFAOYSA-N	C7 H11 N O	125.08402	1.461		No matches found	No matches found	No MS2
2-Furoic acid	HMDB0000617	C01546	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	C5 H4 O3	112.01596	1.533	80	No matches found	Single match found	DDA for preferred ion
2-Hexenoylcarnitine	HMDB0013161		JUAQYRSUSCWTQK-BQYQJAHWSA-N	C13 H23 N O4	257.16279	10.423		No matches found	No matches found	No MS2
2-Keto-6-acetamidocaproate	HMDB0012150	C05548	NGCXIFFZXAZRAF-UHFFFAOYSA-N	C8 H13 N O4	187.08431	1.415		No matches found	No matches found	No MS2
2-Ketobutyric acid	HMDB0000005	C00109 	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C4 H6 O3	102.03161	0.957		No matches found	No matches found	DDA for other ion
2-Methyl-5-nitroaniline			DSBIJCMXAIKKKI-UHFFFAOYSA-N	C7 H8 N2 O2	152.0585	2.692	64.4	No matches found	Single match found	DDA for preferred ion
2-Octanamidoacetic acid	HMDB0000832		SAVLIIGUQOSOEP-UHFFFAOYSA-N	C10 H19 N O3	201.13647	10.953		No matches found	No matches found	DDA for preferred ion
2-Oxoglutaric acid	HMDB0000005	C00109 	TYEYBOSBBBHJIV-UHFFFAOYSA-N	C5 H6 O5	146.02145	1.424	96.1	No matches found	Single match found	DDA for preferred ion
2-tert-Butyl-1,4-benzenediol	HMDB0032062		BGNXCDMCOKJUMV-UHFFFAOYSA-N	C10 H14 O2	166.0993	8.851		No matches found	No matches found	No MS2
2-Tetrahydrothiopheneacetic acid		C11072	YNFYCBDMMKUYKX-UHFFFAOYSA-N	C6 H10 O2 S	146.03998	2.461		No matches found	No matches found	No MS2
3, 5-Tetradecadiencarnitine	HMDB0013331		IXOHTRSFILEKHO-NKBLVAAJSA-N	C21 H37 N O4	367.27199	11.362		No matches found	No matches found	No MS2
3,5-Dihydroxybenzoic acid	HMDB0013677		UYEMGAFJOZZIFP-UHFFFAOYSA-N	C7 H6 O4	154.02657	8.111	88.2	No matches found	Multiple matches found	DDA for preferred ion
3-Carboxy-4-methyl-5-propyl-2-furanpropionate			WMCQWXZMVIETAO-UHFFFAOYSA-L	C12 H16 O5	240.0998	11.232	90.9	No matches found	Single match found	DDA for preferred ion
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid	HMDB0127615		PTBDIHRZYDMNKB-UHFFFAOYSA-N	C5 H10 O4	134.05789	1.6	61.7	No matches found	Single match found	DDA for preferred ion
3-Hydroxymethylglutaric acid	HMDB0000355	C03761 	NPOAOTPXWNWTSH-UHFFFAOYSA-N	C6 H10 O5	162.05278	2.226	64.6	No matches found	Single match found	DDA for preferred ion
3-Hydroxysebacic acid	HMDB0000350		OQYZCCKCJQWHIE-UHFFFAOYSA-N	C10 H18 O5	218.11521	9.751		No matches found	No matches found	DDA for other ion
3-Hydroxytetradecanedioic acid	HMDB0000394		CEDZIURHISELSQ-UHFFFAOYSA-N	C14 H26 O5	274.17829	10.569		No matches found	No matches found	DDA for preferred ion
3-Hydroxytetradecanoyl carnitine	HMDB0061640		GFAZJTUXMHGTOC-UHFFFAOYSA-N	C21 H41 N O5	387.29814	11.324		No matches found	No matches found	No MS2
3-Mercaptohexyl butyrate	HMDB0038948		TZNJKOLXWHXDAF-UHFFFAOYSA-N	C10 H20 O2 S	204.11893	0.932		No matches found	No matches found	No MS2
3-Methylcyclohexanethiol	HMDB0031537		PWHHTYJQSMSOEC-UHFFFAOYSA-N	C7 H14 S	130.08217	1.421		No matches found	No matches found	No MS2
3-Oxotetradecanoic acid	HMDB0010730		XLKOZYOVXNPWGT-UHFFFAOYSA-N	C14 H26 O3	242.18822	12.827		No matches found	No matches found	DDA for preferred ion
3-Pyridin-3-yl-2-thiophen-2-ylprop-2-enenitrile			DGMSKRCMDSDQKR-UHFFFAOYSA-N	C12 H8 N2 S	212.04062	6.665	82.1	Single match found	Single match found	DDA for preferred ion
3-Tert-Butyladipic acid			LHSCNQRBIIDZCB-UHFFFAOYSA-N	C10 H18 O4	202.12051	10.534	89.6	No matches found	Single match found	DDA for preferred ion
4-Guanidinobutanoic acid	HMDB0003464	C01035	TUHVEAJXIMEOSA-UHFFFAOYSA-N	C5 H11 N3 O2	145.08504	1.436		No matches found	No matches found	No MS2
4-Hydroxy-5-methyl-3(2H)-thiophenone	HMDB0033548		GIVVLEIYPVKDNV-UHFFFAOYSA-N	C5 H6 O2 S	130.00882	0.978		No matches found	No matches found	No MS2
4-Hydroxybenzenesulfonic acid			FEPBITJSIHRMRT-UHFFFAOYSA-N	C6 H6 O4 S	173.99857	5.923	86.8	No matches found	Multiple matches found	DDA for preferred ion
4-Hydroxycinnamic acid	HMDB0002035	C00811	NGSWKAQJJWESNS-ZZXKWVIFSA-N	C9 H8 O3	164.0473	0.96		No matches found	No matches found	DDA for preferred ion
4-Indolecarbaldehyde			JFDDFGLNZWNJTK-UHFFFAOYSA-N	C9 H7 N O	145.05267	9.986	85.1	No matches found	Single match found	DDA for preferred ion
4-Methylene-L-glutamine		C01109	CEVQXWMPODOBRM-BYPYZUCNSA-N	C6 H10 N2 O3	158.06905	0.987		No matches found	No matches found	DDA for preferred ion
4-Oxo-L-proline		C01877	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	C5 H7 N O3	129.04257	1.623	95.7	No matches found	Single match found	DDA for preferred ion
4-Trimethylammoniobutanoic acid	HMDB0001161	C01181	JHPNVNIEXXLNTR-UHFFFAOYSA-N	C7 H15 N O2	145.11021	0.92		No matches found	No matches found	No MS2
4-Vinylphenol sulfate	HMDB0062775		IETVQHUKTKKBFF-UHFFFAOYSA-N	C8 H8 O4 S	200.01428	10.027		No matches found	No matches found	DDA for preferred ion
5-[4-hydroxy-3-(sulfooxy)phenyl]pentanoic acid	HMDB0127760		OUPGXCOAIUBOQD-UHFFFAOYSA-N	C11 H14 O7 S	290.04631	8.47		No matches found	No matches found	No MS2
5-Sulfosalicylic acid	HMDB0011725	C16199	YCPXWRQRBFJBPZ-UHFFFAOYSA-N	C7 H6 O6 S	217.98766	5.301		No matches found	No matches found	No MS2
6-Hydroxypseudooxynicotine	HMDB0240264	C01297 	UMLOUOBDBGOHHR-UHFFFAOYSA-N	C10 H14 N2 O2	194.10505	10.926		No matches found	No matches found	No MS2
9(S)-HPODE	HMDB0006940	C14827 	JGUNZIWGNMQSBM-ZJHFMPGASA-N	C18 H32 O4	312.23025	12.856	67	Single match found	Single match found	DDA for preferred ion
A-12(13)-EpODE	HMDB0010200		BKKGUKSHPCTUGE-OOHFSOINSA-N	C18 H30 O3	294.21953	12.738		No matches found	No matches found	No MS2
Acetyl tributyl citrate	HMDB0034159	C00777	QZCLKYGREBVARF-UHFFFAOYSA-N	C20 H34 O8	402.2257	11.027		No matches found	No matches found	No MS2
Acetylglycine	HMDB0000532		OKJIRPAQVSHGFK-UHFFFAOYSA-N	C4 H7 N O3	117.0425	0.932		No matches found	No matches found	DDA for preferred ion
Adenosine monophosphate	HMDB0000045	C00020 	UDMBCSSLTHHNCD-KQYNXXCUSA-N	C10 H14 N5 O7 P	347.06286	1.424	93.9	No matches found	Multiple matches found	DDA for preferred ion
Alanylglycine	HMDB0006899		CXISPYVYMQWFLE-VKHMYHEASA-N	C5 H10 N2 O3	146.06907	1.088		No matches found	No matches found	DDA for preferred ion
Allantoin	HMDB0000462	C01551 	POJWUDADGALRAB-UHFFFAOYSA-N	C4 H6 N4 O3	158.04388	0.921		No matches found	No matches found	DDA for preferred ion
all-trans-Retinoic acid	HMDB0001852	C00777	SHGAZHPCJJPHSC-YCNIQYBTSA-N	C20 H28 O2	300.20945	12.469		No matches found	No matches found	No MS2
Amidosulfonic acid	HMDB0034830		IIACRCGMVDHOTQ-UHFFFAOYSA-N	H3 N O3 S	96.9834	0.73		No matches found	No matches found	DDA for other ion
Anethole	HMDB0030837		RUVINXPYWBROJD-ARJAWSKDSA-N	C10 H12 O	148.08882	10.96		No matches found	No matches found	No MS2
Artemether	HMDB0015643		SXYIRMFQILZOAM-HVNFFKDJSA-N	C16 H26 O5	298.17818	10.927		No matches found	No matches found	No MS2
Ascorbic acid	HMDB0000044	C01041 	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	C6 H8 O6	176.03202	1.402	89.3	No matches found	Single match found	DDA for preferred ion
Ascorbic acid 2-sulfate	HMDB0060649		XDBMXUKHMOFBPJ-ZAFYKAAXSA-N	C6 H8 O9 S	255.98905	0.938	88.3	No matches found	Single match found	DDA for preferred ion
Aspartyl-L-proline	HMDB0002335		UKGGPJNBONZZCM-WDSKDSINSA-N	C9 H14 N2 O5	230.09009	1.437		No matches found	No matches found	No MS2
Astilbin	HMDB0033850	C17449 	ZROGCCBNZBKLEL-MPRHSVQHSA-N	C21 H22 O11	450.11668	10.167		No matches found	No matches found	No MS2
Avocadene 1-acetate	HMDB0031043		NLBYRERHXBTBBR-UHFFFAOYSA-N	C6 H4 O5	156.00583	1.53		No matches found	No matches found	No MS2
Azelnidipine		D01145	ZKFQEACEUNWPMT-UHFFFAOYSA-N	C33 H34 N4 O6	582.24788	16.69		No matches found	No matches found	DDA for preferred ion
Bevenopran		D10349	ZGCYVRNZWGUXNQ-UHFFFAOYSA-N	C20 H26 N4 O4	386.19422	10.067		No matches found	No matches found	DDA for preferred ion
Bilirubin	HMDB0000054	C00486	BPYKTIZUTYGOLE-IFADSCNNSA-N	C33 H36 N4 O6	584.26274	16.685	82.4	No matches found	Single match found	DDA for preferred ion
Bisoprolol	HMDB0014750	C06852 	VHYCDWMUTMEGQY-UHFFFAOYSA-N	C18 H31 N O4	325.2249	10.747		No matches found	No matches found	No MS2
Butopyronoxyl			OKIJSNGRQAOIGZ-UHFFFAOYSA-N	C12 H18 O4	226.12053	10.852		No matches found	No matches found	DDA for preferred ion
Cascarillin	HMDB0036836	C09071	ZOWKQQIGQBVKSV-UHFFFAOYSA-N	C22 H32 O7	408.21457	11.317		No matches found	No matches found	No MS2
Cedefingol		D03419	CRJGESKKUOMBCT-PMACEKPBSA-N	C20 H41 N O3	343.30818	12.251		No matches found	No matches found	No MS2
Chenodeoxycholic acid	HMDB0000518	C02528	RUDATBOHQWOJDD-BSWAIDMHSA-N	C24 H40 O4	438.29841	11.831	83.2	Multiple matches found	No matches found	DDA for preferred ion
Chlorpromazine	HMDB0014620	C06906	ZPEIMTDSQAKGNT-UHFFFAOYSA-N	C17 H19 Cl N2 S	318.09555	10.888	93.3	No matches found	Multiple matches found	DDA for preferred ion
Cholic acid	HMDB0000619	C00695 	BHQCQFFYRZLCQQ-OELDTZBJSA-N	C24 H40 O5	408.28784	11.728	91	Single match found	Multiple matches found	DDA for preferred ion
Choline	HMDB0000097	C00114	OEYIOHPDSNJKLS-UHFFFAOYSA-N	C5 H13 N O	103.09959	0.868	88	No matches found	Single match found	DDA for preferred ion
Ciclesonide	HMDB0015480		LUKZNWIVRBCLON-FOMURGDPSA-N	C32 H44 O7	540.30929	12.319		No matches found	No matches found	No MS2
CID 12910457			GYHHZMUNWLCUAH-UHFFFAOYSA-N	C12 H9 N S	199.04542	10.644		No matches found	No matches found	DDA for preferred ion
CID 134693179			KYBOHGVERHWSSV-QSBRPZMVSA-N	C23 H38 O5	394.27231	11.288		No matches found	No matches found	DDA for preferred ion
Cinnamoylglycine	HMDB0011621		YAADMLWHGMUGQL-VOTSOKGWSA-N	C11 H11 N O3	205.0738	9.989	90.3	Single match found	Multiple matches found	DDA for preferred ion
cis-4-Decenedioic acid	HMDB0000603		CXGDCGIPEJKSCK-IWQZZHSRSA-N	C10 H16 O4	200.10486	10.346		No matches found	No matches found	DDA for preferred ion
cis-5-Tetradecenoylcarnitine	HMDB0002014		NNCBVXBBLABOCB-SEYXRHQNSA-N	C21 H39 N O4	369.28765	11.604		No matches found	No matches found	DDA for preferred ion
Citric acid	HMDB0000094	C00158	KRKNYBCHXYNGOX-UHFFFAOYSA-N	C6 H8 O7	192.02698	1.526	96.7	Single match found	Multiple matches found	DDA for preferred ion
Citrulline	HMDB0000904	C00327 	RHGKLRLOHDJJDR-UHFFFAOYSA-N	C6 H13 N3 O3	175.09564	0.888		No matches found	No matches found	DDA for other ion
Clozapine	HMDB0014507	C06924	QZUDBNBUXVUHMW-UHFFFAOYSA-N	C18 H19 Cl N4	326.1295	10.063	89.1	No matches found	Single match found	DDA for preferred ion
Clozapine N-oxide	HMDB0060900		OGUCZBIQSYYWEF-UHFFFAOYSA-N	C18 H19 Cl N4 O	342.12438	10.24	92.7	No matches found	Single match found	DDA for preferred ion
Creatine	HMDB0000064	C00300	CVSVTCORWBXHQV-UHFFFAOYSA-N	C4 H9 N3 O2	131.06938	0.918	92.2	No matches found	Single match found	DDA for preferred ion
Creatinine	HMDB0000562	C00791	DDRJAANPRJIHGJ-UHFFFAOYSA-N	C4 H7 N3 O	113.05884	0.886		No matches found	No matches found	No MS2
Cytosine	HMDB0000630	C00380	OPTASPLRGRRNAP-UHFFFAOYSA-N	C4 H5 N3 O	111.04352	1.419		No matches found	No matches found	No MS2
D-​Xylonic acid	HMDB0059750	C00502 	QXKAIJAYHKCRRA-FLRLBIABSA-N	C5 H10 O6	166.04766	0.91		No matches found	No matches found	DDA for preferred ion
dacisteine			HSPYGHDTVQJUDE-LURJTMIESA-N	C7 H11 N O4 S	205.04069	1.79		No matches found	No matches found	DDA for preferred ion
Daidzein	HMDB0003312	C10208 	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	C15 H10 O4	254.05791	10.471	84	No matches found	Multiple matches found	DDA for preferred ion
Deoxyuridine	HMDB0000012	C00526	MXHRCPNRJAMMIM-SHYZEUOFSA-N	C9 H12 N2 O5	228.07484	2.611		No matches found	No matches found	DDA for other ion
D-Glucuronic acid	HMDB0000127	C00191 	AEMOLEFTQBMNLQ-WAXACMCWSA-N	C6 H10 O7	194.04261	0.892		No matches found	No matches found	No MS2
DIBOA-Glc	HMDB0033734		OUSLYTBGQGKTME-UHFFFAOYSA-N	C14 H17 N O9	343.09056	7.255		No matches found	No matches found	No MS2
Dibutyl malate	HMDB0031696		PDSCSYLDRHAHOX-UHFFFAOYSA-N	C12 H22 O5	246.14664	10.358		No matches found	No matches found	No MS2
Dibutyl phthalate	HMDB0033244	C14214	DOIRQSBPFJWKBE-UHFFFAOYSA-N	C16 H22 O4	278.15183	12.117		No matches found	No matches found	DDA for preferred ion
Diethyl pyrocarbonate	HMDB0032873	C11592	FFYPMLJYZAEMQB-UHFFFAOYSA-N	C6 H10 O5	162.05266	0.905		No matches found	No matches found	DDA for preferred ion
Dihexyverine		D07821	MNSQDVCVWNXBFQ-UHFFFAOYSA-N	C20 H35 N O2	321.26631	13.334		No matches found	No matches found	No MS2
Dihydromethysticin	HMDB0030791	C09926	RSIWXFIBHXYNFM-UHFFFAOYSA-N	C15 H16 O5	276.10008	10.741		No matches found	No matches found	No MS2
Dihydroroseoside	HMDB0040614		QFTPTUOKFIIFJH-AATRIKPKSA-N	C19 H32 O8	388.21003	10.481	60.2	No matches found	Single match found	DDA for preferred ion
Diphenol glucuronide	HMDB0059998		ICPYZFZFSLTYID-GPTQDWHKSA-N	C12 H14 O8	286.06902	2.008		No matches found	No matches found	No MS2
DL-Glutamate	HMDB0060475	C00302	WHUUTDBJXJRKMK-UHFFFAOYSA-N	C5 H9 N O4	147.05305	1.403		No matches found	No matches found	No MS2
D-Mannose	HMDB0000169	C00936 	WQZGKKKJIJFFOK-PQMKYFCFSA-N	C6 H12 O6	180.06346	0.893	90.1	Multiple matches found	Multiple matches found	DDA for preferred ion
Docosahexaenoic acid	HMDB0002183	C06429 	MBMBGCFOFBJSGT-KUBAVDMBSA-N	C22 H32 O2	328.24034	14.245	89.5	Single match found	Single match found	DDA for preferred ion
Dodecanedioic acid	HMDB0000623	C02678	TVIDDXQYHWJXFK-UHFFFAOYSA-N	C12 H22 O4	230.1517	11.235	91.8	No matches found	Single match found	DDA for preferred ion
Dolichol phosphate	HMDB0006353	C00110 	DZHSRPJGCZHWOM-NTEUORMPSA-N	C25 H45 O4 P	440.30388	12.409		No matches found	No matches found	No MS2
D-Phenyllactic acid	HMDB0000563		VOXXWSYKYCBWHO-UHFFFAOYSA-N	C9 H10 O3	166.06286	9.223	92.7	No matches found	Multiple matches found	DDA for preferred ion
D-Proline	HMDB0003411	C00763 	ONIBWKKTOPOVIA-SCSAIBSYSA-N	C5 H9 N O2	115.06326	0.932	92.9	No matches found	Multiple matches found	DDA for preferred ion
Ecgonine	HMDB0006548	C10858	PHMBVCPLDPDESM-RLXKETGRSA-N	C9 H15 N O3	185.10514	9.896		No matches found	No matches found	DDA for preferred ion
Ectoine	HMDB0240650	C06231 	WQXNXVUDBPYKBA-YFKPBYRVSA-N	C6 H10 N2 O2	142.0742	0.935		Single match found	No matches found	DDA for other ion
Enviradene		D04010	BFPYUXIFGJJYHU-AYSLTRBKSA-N	C19 H21 N3 O2 S	355.13496	9.531		No matches found	No matches found	DDA for preferred ion
Ethyl glucuronide	HMDB0010325		IWJBVMJWSPZNJH-UQGZVRACSA-N	C8 H14 O7	222.07386	5.165		No matches found	No matches found	DDA for preferred ion
Ethyl vanillin isobutyrate	HMDB0037683		BTCQMCOBMIXUCG-UHFFFAOYSA-N	C13 H16 O4	236.10481	10.822		No matches found	No matches found	No MS2
Fagomine	HMDB0033453	C10144 	YZNNBIPIQWYLDM-HSUXUTPPSA-N	C6 H13 N O3	147.08954	1.421		No matches found	No matches found	DDA for other ion
Fenethazine	HMDB0240228		PFAXACNYGZVKMX-UHFFFAOYSA-N	C16 H18 N2 S	270.11882	10.414		No matches found	No matches found	DDA for preferred ion
Floionolic acid	HMDB0034295	C19621 	OISFHODBOQNZAG-UHFFFAOYSA-N	C18 H36 O5	332.25662	11.001		No matches found	No matches found	No MS2
Formiminoglutamic acid	HMDB0000854	C00439	NRXIKWMTVXPVEF-BYPYZUCNSA-N	C6 H10 N2 O4	174.06398	1.585		No matches found	No matches found	DDA for preferred ion
Fumaric acid	HMDB0000134	C00122	VZCYOOQTPOCHFL-OWOJBTEDSA-N	C4 H4 O4	116.01088	1.803	93.3	No matches found	Multiple matches found	DDA for preferred ion
Galactitol	HMDB0000107	C01697	FBPFZTCFMRRESA-UHFFFAOYSA-N	C6 H14 O6	182.07882	0.89		No matches found	No matches found	DDA for preferred ion
Genistein	HMDB0003217	C06563	TZBJGXHYKVUXJN-UHFFFAOYSA-N	C15 H10 O5	270.05303	10.965	76.4	Single match found	Multiple matches found	DDA for preferred ion
Gluconic acid	HMDB0000625	C00257	RGHNJXZEOKUKBD-SQOUGZDYSA-N	C6 H12 O7	196.05826	0.888	70.6	No matches found	Multiple matches found	DDA for preferred ion
Glu-Gly	HMDB0028819		LSPKYLAFTPBWIL-BYPYZUCNSA-N	C7 H12 N2 O5	204.07446	0.92		No matches found	No matches found	No MS2
Glutamylglutamic acid	HMDB0028818	C01425 	KOSRFJWDECSPRO-WDSKDSINSA-N	C10 H16 N2 O7	276.09553	1.403		No matches found	No matches found	No MS2
Glutamylmethionine	HMDB0028825		SXGAGTVDWKQYCX-BQBZGAKWSA-N	C10 H18 N2 O5 S	278.09351	4.012		No matches found	No matches found	DDA for preferred ion
Glutamylserine	HMDB0028828		UQHGAYSULGRWRG-WHFBIAKZSA-N	C8 H14 N2 O6	234.08527	0.935		No matches found	No matches found	DDA for other ion
Glutamylthreonine	HMDB0028829		JSIQVRIXMINMTA-ZDLURKLDSA-N	C9 H16 N2 O6	248.10059	1.351		No matches found	No matches found	No MS2
Glutaric acid	HMDB0000661	C00489	JFCQEDHGNNZCLN-UHFFFAOYSA-N	C5 H8 O4	132.04246	1.426		No matches found	No matches found	No MS2
Glycerol	HMDB0000131	C00116	PEDCQBHIVMGVHV-UHFFFAOYSA-N	C3 H8 O3	92.04727	0.938		No matches found	No matches found	DDA for other ion
Glycerol tributanoate	HMDB0031094	C13870	UYXTWWCETRIEDR-UHFFFAOYSA-N	C15 H26 O6	302.17304	10.325		No matches found	No matches found	No MS2
Glycocholic acid	HMDB0000138	C01921 	RFDAIACWWDREDC-FRVQLJSFSA-N	C26 H43 N O6	465.30898	11.711		No matches found	No matches found	No MS2
Glycyl-L-leucine	HMDB0000759	C02155	DKEXFJVMVGETOO-LURJTMIESA-N	C8 H16 N2 O3	188.11601	1.426		No matches found	No matches found	No MS2
Glycylproline	HMDB0000721		KZNQNBZMBZJQJO-YFKPBYRVSA-N	C7 H12 N2 O3	172.08473	1.422		No matches found	No matches found	No MS2
Hexadecanedioic acid	HMDB0000672	C19615	QQHJDPROMQRDLA-UHFFFAOYSA-N	C16 H30 O4	286.21451	12.576	95.7	Single match found	Single match found	DDA for preferred ion
Hexanamide			ALBYIUDWACNRRB-UHFFFAOYSA-N	C6 H13 N O	115.09964	0.918		No matches found	No matches found	No MS2
Hexanoylglycine	HMDB0000701		UPCKIPHSXMXJOX-UHFFFAOYSA-N	C8 H15 N O3	173.10518	9.391	91.3	No matches found	Single match found	DDA for preferred ion
Hippuric acid	HMDB0000714	C01586	QIAFMBKCNZACKA-UHFFFAOYSA-N	C9 H9 N O3	179.0582	7.288	88.4	No matches found	Multiple matches found	DDA for preferred ion
Histamine	HMDB0000870	C00388 	NTYJJOPFIAHURM-UHFFFAOYSA-N	C5 H9 N3	111.07952	0.736	94.4	No matches found	Single match found	DDA for preferred ion
Hypoxanthine	HMDB0000157	C00262	FDGQSTZJBFJUBT-UHFFFAOYSA-N	C5 H4 N4 O	136.03842	0.956	95.5	No matches found	Multiple matches found	DDA for preferred ion
Indole	HMDB0000738	C00463	SIKJAQJRHWYJAI-UHFFFAOYSA-N	C8 H7 N	117.05774	7.29		No matches found	No matches found	DDA for preferred ion
Indoleacrylic acid	HMDB0000734		PLVPPLCLBIEYEA-AATRIKPKSA-N	C11 H9 N O2	187.06323	9.745	88.4	No matches found	Multiple matches found	DDA for preferred ion
Indolelactic acid	HMDB0000671	C02043	XGILAAMKEQUXLS-JTQLQIEISA-N	C11 H11 N O3	205.07378	9.693	91.6	No matches found	Multiple matches found	DDA for preferred ion
Indoxyl sulfate	HMDB0000682		BXFFHSIDQOFMLE-UHFFFAOYSA-N	C8 H7 N O4 S	213.00958	6.979	93.9	No matches found	Multiple matches found	DDA for preferred ion
Isobutyrylglycine	HMDB0000730		DCICDMMXFIELDF-UHFFFAOYSA-N	C6 H11 N O3	145.07382	4.13	88.4	No matches found	Single match found	DDA for preferred ion
Itaconic acid	HMDB0002092	C00490	LVHBHZANLOWSRM-UHFFFAOYSA-N	C5 H6 O4	130.02654	0.94		No matches found	No matches found	DDA for preferred ion
Kyotorphin	HMDB0005768	C02993	JXNRXNCCROJZFB-RYUDHWBXSA-N	C15 H23 N5 O4	337.1733	8.263		No matches found	No matches found	No MS2
L-Acetylcarnitine	HMDB0000201	C02571 	RDHQFKQIGNGIED-MRVPVSSYSA-N	C9 H17 N O4	203.11564	1.423	95.4	No matches found	Single match found	DDA for preferred ion
L-Arginine	HMDB0000517	C00062 	ODKSFYDXXFIFQN-UHFFFAOYSA-N	C6 H14 N4 O2	174.11162	0.867	96.2	Single match found	Multiple matches found	DDA for preferred ion
L-Asparagine	HMDB0000168	C00152	DCXYFEDJOCDNAF-REOHCLBHSA-N	C4 H8 N2 O3	132.05342	0.932		No matches found	No matches found	DDA for preferred ion
L-Carnitine	HMDB0000062		PHIQHXFUZVPYII-ZCFIWIBFSA-N	C7 H15 N O3	161.10506	0.886	96.1	No matches found	Multiple matches found	DDA for preferred ion
Leucyl-Glutamate	HMDB0028928		NFNVDJGXRFEYTK-UHFFFAOYSA-N	C11 H20 N2 O5	260.13706	5.911		No matches found	No matches found	DDA for preferred ion
Leucylproline	HMDB0011175		VTJUNIYRYIAIHF-IUCAKERBSA-N	C11 H20 N2 O3	228.1473	6.184		No matches found	No matches found	No MS2
Levulinic acid	HMDB0000720		JOOXCMJARBKPKM-UHFFFAOYSA-N	C5 H8 O3	116.04731	7.699		No matches found	No matches found	No MS2
L-Glutamine	HMDB0000641	C00064 	ZDXPYRJPNDTMRX-VKHMYHEASA-N	C5 H10 N2 O3	146.06906	0.874	86.6	No matches found	Multiple matches found	DDA for preferred ion
L-Histidine	HMDB0000177	C00135	HNDVDQJCIGZPNO-YFKPBYRVSA-N	C6 H9 N3 O2	155.06943	0.832		No matches found	No matches found	No MS2
L-Lysine	HMDB0000182	C00047 	KDXKERNSBIXSRK-YFKPBYRVSA-N	C6 H14 N2 O2	146.10547	0.755	90.1	No matches found	Multiple matches found	DDA for preferred ion
L-Methionine	HMDB0000696	C00073 	FFEARJCKVFRZRR-BYPYZUCNSA-N	C5 H11 N O2 S	149.05098	1.43	96.2	No matches found	Multiple matches found	DDA for preferred ion
Lopinavir	HMDB0015539	C12871	KJHKTHWMRKYKJE-SUGCFTRWSA-N	C37 H48 N4 O5	628.36125	12.584		No matches found	No matches found	No MS2
Loxoprofen	HMDB0041920	D08149	YMBXTVYHTMGZDW-UHFFFAOYSA-N	C15 H18 O3	246.12541	11.924		No matches found	No matches found	No MS2
L-Phenylalanine	HMDB0000159	C00079 	COLNVLDHVKWLRT-QMMMGPOBSA-N	C9 H11 N O2	165.07892	9.427		No matches found	No matches found	No MS2
L-Prolinamide		C19781	VLJNHYLEOZPXFW-BYPYZUCNSA-N	C5 H10 N2 O	114.07921	0.762		No matches found	No matches found	DDA for preferred ion
L-Serine	HMDB0000187	C00065 	MTCFGRXMJLQNBG-REOHCLBHSA-N	C3 H7 N O3	105.0425	0.877		No matches found	No matches found	DDA for other ion
L-Threonine	HMDB0000167	C00188	AYFVYJQAPQTCCC-GBXIJSLDSA-N	C4 H9 N O3	119.05813	0.877		No matches found	No matches found	DDA for other ion
L-Tyrosine	HMDB0000158	C00082	OUYCCCASQSFEME-QMMMGPOBSA-N	C9 H11 N O3	181.07386	0.967	91.2	No matches found	Multiple matches found	DDA for preferred ion
Lunacalcipol		D09928	RFQHCLMGLJGZNV-UXXOMSPDSA-N	C28 H42 O4 S	474.28066	10.924		No matches found	No matches found	No MS2
Lusitanicoside	HMDB0034120	C10474 	DAELTTGCCPRYTP-UHFFFAOYSA-N	C21 H30 O10	442.18425	10.417		No matches found	No matches found	No MS2
L-Valine	HMDB0000883	C00183 	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5 H11 N O2	117.07885	0.926	93.9	No matches found	Multiple matches found	DDA for preferred ion
LysoPC(0:0/18:1(9Z))	HMDB0062651		SULIDBRAXVDKBU-PTGWMXDISA-N	C26 H52 N O7 P	521.3479	13.017		No matches found	No matches found	DDA for preferred ion
LysoPC(16:1(9Z)/0:0)	HMDB0010383	C04230 	LFUDDCMNKWEORN-ZXEGGCGDSA-N	C24 H48 N O7 P	493.31663	12.438		No matches found	No matches found	DDA for preferred ion
LysoPC(18:2(9Z,12Z)/0:0)	HMDB0010386		SPJFYYJXNPEZDW-FTJOPAKQSA-N	C26 H50 N O7 P	519.3322	12.668		No matches found	No matches found	DDA for preferred ion
LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	HMDB0010397	C04230 	PDIGSOAOQOXRDU-WJPZTBRDSA-N	C28 H48 N O7 P	541.31669	12.317		No matches found	No matches found	DDA for preferred ion
LysoPC(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	HMDB0010403	C04230 	BIEOSECQPGGZMF-NAIWXXGBSA-N	C30 H52 N O7 P	569.34774	13.003		No matches found	No matches found	DDA for preferred ion
LysoPC(P-16:0/0:0)	HMDB0010407		HTZINLFNXLXRBC-CQLBIITFSA-N	C24 H50 N O6 P	479.33709	13.174		No matches found	No matches found	DDA for preferred ion
LysoPC(P-18:0/0:0)	HMDB0013122		WBOMIOWRFSPZMC-AYICAFKVSA-N	C26 H54 N O6 P	507.36864	13.406		No matches found	No matches found	DDA for preferred ion
LysoPE(18:1(9Z)/0:0)	HMDB0011506		PYVRVRFVLRNJLY-MZMPXXGTSA-N	C23 H46 N O7 P	479.30112	13.098		No matches found	No matches found	DDA for preferred ion
LysoPE(20:4(5Z,8Z,11Z,14Z)/0:0)	HMDB0011517		ROPRRXYVXLDXQO-XSQXPFHXSA-N	C25 H44 N O7 P	501.28565	12.636		No matches found	No matches found	DDA for preferred ion
Menadiol		C07126	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	C11 H10 O2	174.06803	10.922		No matches found	No matches found	No MS2
Menadione	HMDB0001892	C05377	MJVAVZPDRWSRRC-UHFFFAOYSA-N	C11 H8 O2	172.05238	10.767		No matches found	No matches found	No MS2
Meprobamate	HMDB0014515		NPPQSCRMBWNHMW-UHFFFAOYSA-N	C9 H18 N2 O4	218.12654	1.432		No matches found	No matches found	No MS2
Methacholine	HMDB0015654	C07471 	NZWOPGCLSHLLPA-UHFFFAOYSA-N	C8 H17 N O2	159.12582	1.417	87.3	No matches found	Single match found	DDA for preferred ion
Methyl 3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzoate	HMDB0032796		ABFHVQPVDSMGNR-UHFFFAOYSA-N	C13 H18 O5	254.11553	10.891		Multiple matches found	No matches found	DDA for preferred ion
Methyl jasmonate	HMDB0036583	C11512 	GEWDNTWNSAZUDX-WQMVXFAESA-N	C13 H20 O3	224.14105	11.827		No matches found	No matches found	No MS2
Mexiletine	HMDB0014523	C07220 	VLPIATFUUWWMKC-UHFFFAOYSA-N	C11 H17 N O	179.13105	11.45		No matches found	No matches found	No MS2
Minaprine	HMDB0014943		LDMWSLGGVTVJPG-UHFFFAOYSA-N	C17 H22 N4 O	298.17815	11.782		No matches found	No matches found	No MS2
Muscimol		C08311	ZJQHPWUVQPJPQT-UHFFFAOYSA-N	C4 H6 N2 O2	114.04284	0.928		No matches found	No matches found	DDA for preferred ion
N1-Acetylspermidine	HMDB0001276	C00612 	MQTAVJHICJWXBR-UHFFFAOYSA-N	C9 H21 N3 O	187.16847	0.822		No matches found	No matches found	No MS2
N2-Acetylornithine	HMDB0003357	C00437	JRLGPAXAGHMNOL-LURJTMIESA-N	C7 H14 N2 O3	174.10041	0.945		Single match found	No matches found	DDA for preferred ion
N-a-Acetyl-L-arginine	HMDB0004620		SNEIUMQYRCDYCH-LURJTMIESA-N	C8 H16 N4 O3	216.12209	0.916		No matches found	No matches found	No MS2
Nabilone	HMDB0014629		GECBBEABIDMGGL-RTBURBONSA-N	C24 H36 O3	372.26611	11.727		No matches found	No matches found	No MS2
N-Acetylglutamine	HMDB0006029		KSMRODHGGIIXDV-YFKPBYRVSA-N	C7 H12 N2 O4	188.07963	1.421		No matches found	No matches found	No MS2
N-Acetyl-L-alanine	HMDB0000766		KTHDTJVBEPMMGL-VKHMYHEASA-N	C5 H9 N O3	131.05818	2.068	61.7	No matches found	Single match found	DDA for preferred ion
N-Acetyl-L-phenylalanine	HMDB0000512	C03519	CBQJSKKFNMDLON-JTQLQIEISA-N	C11 H13 N O3	207.08945	9.443	94.2	Single match found	Single match found	DDA for preferred ion
N-Acetyl-L-tyrosine	HMDB0000866	C01657	CAHKINHBCWCHCF-JTQLQIEISA-N	C11 H13 N O4	223.08437	6.343	95.8	Single match found	Single match found	DDA for preferred ion
N-Acetylserine	HMDB0002931		JJIHLJJYMXLCOY-BYPYZUCNSA-N	C5 H9 N O4	147.05306	0.886		No matches found	No matches found	DDA for preferred ion
N-Acetyltaurine	HMDB0240253		CXJAAWRLVGAKDV-UHFFFAOYSA-N	C4 H9 N O4 S	167.02523	0.951		No matches found	No matches found	No MS2
N-gamma-Glutamylglutamine	HMDB0029147		FCWNOQOVMGNKNG-WDSKDSINSA-N	C10 H17 N3 O6	275.1115	0.93		No matches found	No matches found	No MS2
Nicotinic acid	HMDB0001488	C00253	PVNIIMVLHYAWGP-UHFFFAOYSA-N	C6 H5 N O2	123.03197	1.433	96.1	No matches found	Multiple matches found	DDA for preferred ion
N-Isovalerylglycine	HMDB0000678		DCICDMMXFIELDF-UHFFFAOYSA-N	C7 H13 N O3	159.08944	6.235	84.6	No matches found	Multiple matches found	DDA for preferred ion
N-Stearoyl tyrosine	HMDB0062343		YKWCFTGLODSOSB-VWLOTQADSA-N	C27 H45 N O4	447.33455	12.087		No matches found	No matches found	No MS2
Octadecanamide	HMDB0034146	C13846 	LYRFLYHAGKPMFH-UHFFFAOYSA-N	C18 H37 N O	283.28725	11.772		No matches found	No matches found	No MS2
Octanoylglucuronide	HMDB0010347	C03033	ASFORWUCPCKFPY-BYNIDDHOSA-N	C14 H24 O8	320.14694	10.302		No matches found	No matches found	DDA for preferred ion
Olanzapine	HMDB0005012	C07322	KVWDHTXUZHCGIO-UHFFFAOYSA-N	C17 H20 N4 S	312.14057	6.67	90.9	No matches found	Single match found	DDA for preferred ion
Oleamide	HMDB0002117	C19670	FATBGEAMYMYZAF-KTKRTIGZSA-N	C18 H35 N O	264.24501	14.558	95.7	Single match found	Single match found	DDA for other ion
Oleandolide		C11990	PFDLUBNRHMFBGI-HRVFELILSA-N	C20 H34 O7	386.23067	12.128		No matches found	No matches found	DDA for preferred ion
Oleic acid	HMDB0000207	C00712	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	C18 H34 O2	282.25598	12.294		No matches found	No matches found	DDA for preferred ion
Oleoylethanolamide	HMDB0002088			C20 H39 N O2	331.30834	11.802	71.8	No matches found	Single match found	DDA for preferred ion
Ophthalmic acid	HMDB0005765		JCMUOFQHZLPHQP-BQBZGAKWSA-N	C11 H19 N3 O6	289.12715	1.59		No matches found	No matches found	No MS2
Oxidized glutathione	HMDB0003337	C00127 	YPZRWBKMTBYPTK-BJDJZHNGSA-N	C20 H32 N6 O12 S2	612.15149	1.932	76.4	No matches found	Single match found	DDA for preferred ion
Oxoadipic acid	HMDB0000225	C00322	FGSBNBBHOZHUBO-UHFFFAOYSA-N	C6 H8 O5	160.03711	1.741		No matches found	No matches found	No MS2
Oxoglutaric acid	HMDB0000208	C00026	KPGXRSRHYNQIFN-UHFFFAOYSA-N	C5 H6 O5	146.02148	1.526		No matches found	No matches found	No MS2
Oxybuprocaine	HMDB0015029		CMHHMUWAYWTMGS-UHFFFAOYSA-N	C17 H28 N2 O3	308.21004	11.974		No matches found	No matches found	No MS2
Palmitic acid	HMDB0000220	C00249 	IPCSVZSSVZVIGE-UHFFFAOYSA-N	C16 H32 O2	273.26646	11.137	74.5	Single match found	No matches found	DDA for preferred ion
Palmitic amide	HMDB0012273		HSEMFIZWXHQJAE-UHFFFAOYSA-N	C16 H33 N O	255.25594	11.374		No matches found	No matches found	No MS2
Palmitoleic acid	HMDB0003229	C08362 	SECPZKHBENQXJG-FPLPWBNLSA-N	C16 H30 O2	254.22449	14.37	89.2	Single match found	Multiple matches found	DDA for preferred ion
Palmitoylethanolamide	HMDB0002100	C16512	HXYVTAGFYLMHSO-UHFFFAOYSA-N	C18 H37 N O2	299.28217	11.258	77.1	No matches found	Single match found	DDA for preferred ion
Paraldehyde	HMDB0032456	C07834 	SQYNKIJPMDEDEG-UHFFFAOYSA-N	C6 H12 O3	132.07851	6.094		No matches found	No matches found	No MS2
Paucine	HMDB0029876	C03002 	KTZNZCYTXQYEHT-XQRVVYSFSA-N	C23 H32 O10	468.19974	10.918		No matches found	No matches found	DDA for preferred ion
PE(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	HMDB0009012		XYYHNDVKALDFHQ-OXHZBIAZSA-N	C45 H78 N O8 P	791.55026	13.447		No matches found	No matches found	No MS2
Pentamidine	HMDB0014876	C07420 	XDRYMKDFEDOLFX-UHFFFAOYSA-N	C19 H24 N4 O2	340.18881	10.967		No matches found	No matches found	DDA for other ion
Phenylacetaldehyde	HMDB0006236	C00601	DTUQWGWMVIHBKE-UHFFFAOYSA-N	C8 H8 O	120.05739	9.215	77.8	No matches found	Single match found	DDA for preferred ion
Phenylacetylglycine	HMDB0000821	C05598 	UTYVDVLMYQPLQB-UHFFFAOYSA-N	C10 H11 N O3	193.0739	8.193	90.8	No matches found	Multiple matches found	DDA for preferred ion
Phenylhydrazine		C02304	HKOOXMFOFWEVGF-UHFFFAOYSA-N	C6 H8 N2	108.0687	0.742		No matches found	No matches found	No MS2
Phosphoric acid	HMDB0002142	C00009	NBIIXXVUZAFLBC-UHFFFAOYSA-N	H3 O4 P	97.97679	0.962		No matches found	No matches found	DDA for preferred ion
Picrocrocin	HMDB0005796		WMHJCSAICLADIN-VKSCUUAMSA-N	C16 H26 O7	330.16796	10.718		No matches found	No matches found	DDA for preferred ion
Pimilprost		D01188	SLDLSMFNGFIPNI-RXYUHBJGSA-N	C23 H40 O5	396.28719	13.755		Single match found	No matches found	DDA for other ion
Pipazethate	HMDB0015686		DTVJXCOMJLLMAK-UHFFFAOYSA-N	C21 H25 N3 O3 S	399.1614	9.616		No matches found	No matches found	DDA for preferred ion
Pipecolic acid	HMDB0000070	C00408	HXEACLLIILLPRG-UHFFFAOYSA-N	C6 H11 N O2	129.079	1.425	63.4	No matches found	Multiple matches found	DDA for preferred ion
Pivagabine		D07342	SRPNQDXRVRCTNK-UHFFFAOYSA-N	C9 H17 N O3	187.12083	10.242		No matches found	No matches found	DDA for preferred ion
Platelet-activating factor	HMDB0062195		HVAUUPRFYPCOCA-AREMUKBSSA-N	C26 H54 N O7 P	523.36352	13.826		No matches found	No matches found	DDA for preferred ion
Plazomicin			YDYFVUFSPQPPV-PEXOCOHZSA-N	C25 H48 N6 O10	592.34355	11.074		No matches found	No matches found	No MS2
Pregabalin	HMDB0014375		AYXYPKUFHZROOJ-ZETCQYMHSA-N	C8 H17 N O2	159.12583	0.935		No matches found	No matches found	No MS2
Probucol	HMDB0015537	C07373	FYPMFJGVHOHGLL-UHFFFAOYSA-N	C31 H48 O2 S2	516.30947	11.194		No matches found	No matches found	No MS2
Prohydrojasmon		C18538	IPDFPNNPBMREIF-CHWSQXEVSA-N	C15 H26 O3	254.18821	12.795		No matches found	No matches found	DDA for preferred ion
Proline	HMDB0000162	C00148	ONIBWKKTOPOVIA-BYPYZUCNSA-N	C5 H9 N O2	115.06322	0.759		No matches found	No matches found	No MS2
Proline betaine	HMDB0004827	C10172 	CMUNUTVVOOHQPW-LURJTMIESA-N	C7 H13 N O2	143.09454	7.161		No matches found	No matches found	No MS2
Promazine 5-sulfoxide	HMDB0013938		KSHDHDWHIWBNHA-UHFFFAOYSA-N	C17 H20 N2 O S	300.12927	10.604		No matches found	No matches found	No MS2
Promethazine sulfoxide			OWTCLFIFAFHQIX-UHFFFAOYSA-N	C17 H20 N2 O S	300.12929	9.406	93	No matches found	Multiple matches found	DDA for preferred ion
Propionylcarnitine	HMDB0000824		UFAHZIUFPNSHSL-MRVPVSSYSA-N	C10 H19 N O4	217.13124	9.878		No matches found	No matches found	DDA for preferred ion
Propofol	HMDB0014956		OLBCVFGFOZPWHH-UHFFFAOYSA-N	C12 H18 O	178.13559	10.761		No matches found	No matches found	No MS2
Prostaglandin G2 2-glyceryl Ester	HMDB0062591		CSMKZOGJSGGURC-PKBBWAGBSA-N	C23 H38 O8	442.25679	12.041		No matches found	Single match found	DDA for preferred ion
Protodioscin	HMDB0034062	C08907 	LVTJOONKWUXEFR-UHFFFAOYSA-N	C51 H84 O22	1048.54599	11.888		No matches found	No matches found	No MS2
PS(16:0/16:1(9Z))	HMDB0012355		SQYNOJCBJMSMAA-DPQCVDONSA-N	C38 H72 N O10 P	733.49003	12.437		No matches found	No matches found	No MS2
Purine	HMDB0001366	C15587	KDCGOANMDULRCW-UHFFFAOYSA-N	C5 H4 N4	120.04219	0.965	62.6	No matches found	Single match found	DDA for preferred ion
Putrescine	HMDB0001414	C00134	KIDHWZJUCRJVML-UHFFFAOYSA-N	C4 H12 N2	88.09993	0.73		No matches found	No matches found	No MS2
Pyrogallol		C01108	WQGWDDDVZFFDIG-UHFFFAOYSA-N	C6 H6 O3	126.03165	0.888		No matches found	No matches found	No MS2
Pyrogallol-2-O-sulphate	HMDB0060018		XADBYTWTQXSBAF-UHFFFAOYSA-N	C6 H6 O6 S	205.98848	4.399		No matches found	No matches found	DDA for preferred ion
Quercitrin	HMDB0033751	C01750	OXGUCUVFOIWWQJ-HQBVPOQASA-N	C21 H20 O11	448.10124	9.959		No matches found	No matches found	No MS2
Quetiapine	HMDB0005021	C07397	URKOMYMAXPYINW-UHFFFAOYSA-N	C21 H25 N3 O2 S	383.16636	10.197	92	No matches found	Single match found	DDA for preferred ion
Ribothymidine	HMDB0000884		DWRXFEITVBNRMK-JXOAFFINSA-N	C10 H14 N2 O6	258.08499	0.935		No matches found	No matches found	No MS2
Ribulose-5-phosphate		C00199	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	C5 H11 O8 P	230.01873	0.931		No matches found	No matches found	No MS2
Risperidone	HMDB0005020	C06861 	RAPZEAPATHNIPO-UHFFFAOYSA-N	C23 H27 F N4 O2	410.21288	9.574		No matches found	No matches found	DDA for preferred ion
S-2-Propenyl propanethioate	HMDB0037493		GKRISGLFPMFKSX-UHFFFAOYSA-N	C6 H10 O S	130.04587	0.855		No matches found	No matches found	No MS2
Salbutamol	HMDB0001937	C11770 	NDAUXUAQIAJITI-UHFFFAOYSA-N	C13 H21 N O3	239.15217	11.453		No matches found	No matches found	DDA for preferred ion
Salicylic acid	HMDB0001895	C00805 	YGSDEFSMJLZEOE-UHFFFAOYSA-N	C7 H6 O3	138.03164	10.164	70.8	No matches found	Multiple matches found	DDA for preferred ion
Salicyluric acid	HMDB0000840	C07588 	ONJSZLXSECQROL-UHFFFAOYSA-N	C9 H9 N O4	195.05305	5.346	89.1	No matches found	Single match found	DDA for preferred ion
S-Allylcysteine	HMDB0034323		ZFAHNWWNDFHPOH-UHFFFAOYSA-N	C6 H11 N O2 S	161.05088	2.71		No matches found	No matches found	No MS2
Secobarbital	HMDB0014562		KQPKPCNLIDLUMF-UHFFFAOYSA-N	C12 H18 N2 O3	238.13105	11.747		No matches found	No matches found	No MS2
Secoisolariciresinol	HMDB0013692	C18167 	PUETUDUXMCLALY-HOTGVXAUSA-N	C20 H26 O6	362.17265	11.699		No matches found	No matches found	No MS2
Sorbitan laurate	HMDB0029885		LWZFANDGMFTDAV-UHFFFAOYSA-N	C18 H34 O6	346.23557	10.905		No matches found	No matches found	DDA for preferred ion
Soyasaponin I	HMDB0034649	C08983	PTDAHAWQAGSZDD-IOVCITQVSA-N	C48 H78 O18	942.51476	11.1		No matches found	No matches found	No MS2
Spermidine	HMDB0001257	C00315	ATHGHQPFGPMSJY-UHFFFAOYSA-N	C7 H19 N3	128.13124	0.729	75.1	No matches found	Single match found	DDA for other ion
Sphinganine 1-phosphate	HMDB0001383	C01120	YHEDRJPUIRMZMP-ZWKOTPCHSA-N	C18 H40 N O5 P	381.26436	12.296		No matches found	No matches found	DDA for preferred ion
Sphingosine 1-phosphate	HMDB0000277	C06124	DUYSYHSSBDVJSM-KRWOKUGFSA-N	C18 H38 N O5 P	379.2487	12.148	87.2	No matches found	Single match found	DDA for preferred ion
Stearoylcarnitine	HMDB0000848		FNPHNLNTJNMAEE-HSZRJFAPSA-N	C25 H49 N O4	427.3658	12.568		No matches found	No matches found	DDA for preferred ion
Succinic acid	HMDB0000254	C00042	KDYFGRWQOYBRFD-UHFFFAOYSA-N	C4 H6 O4	118.02653	1.939	91.6	No matches found	Multiple matches found	DDA for preferred ion
Succinic anhydride	HMDB0032523	C19524	RINCXYDBBGOEEQ-UHFFFAOYSA-N	C4 H4 O3	100.016	1.863		No matches found	No matches found	No MS2
Sucrose	HMDB0000258	C00089	CZMRCDWAGMRECN-UGDNZRGBSA-N	C12 H22 O11	342.11599	0.908		No matches found	No matches found	No MS2
Sulfoglycolithocholate(2-)	HMDB0062801		FHXBAFXQVZOILS-UHFFFAOYSA-N	C26 H43 N O7 S	513.27641	10.797		No matches found	No matches found	DDA for preferred ion
Suprofen	HMDB0015008	C07320	MDKGKXOCJGEUJW-UHFFFAOYSA-N	C14 H12 O3 S	260.05054	1.5		No matches found	No matches found	No MS2
Taurine	HMDB0000251	C00245 	XOAAWQZATWQOTB-UHFFFAOYSA-N	C2 H7 N O3 S	125.01455	0.875	88.2	No matches found	Single match found	DDA for preferred ion
Tentoxin		C08441	SIIRBDOFKDACOK-LFXZBHHUSA-N	C22 H30 N4 O4	414.22522	11.778		No matches found	No matches found	No MS2
Tetraacetylethylenediamine	HMDB0040573		BGRWYDHXPHLNKA-UHFFFAOYSA-N	C10 H16 N2 O4	228.11087	1.357		No matches found	No matches found	No MS2
Tetradecanedioic acid	HMDB0000872		HQHCYKULIHKCEB-UHFFFAOYSA-N	C14 H26 O4	258.18327	11.94	90.5	No matches found	Single match found	DDA for preferred ion
Tetrahydrocortisol	HMDB0000949	C05465 	AODPIQQILQLWGS-OBRSLYEHSA-N	C21 H34 O5	366.24064	10.816		No matches found	No matches found	DDA for preferred ion
Theophylline	HMDB0001889	C07130	ZFXYFBGIUFBOJW-UHFFFAOYSA-N	C7 H8 N4 O2	180.06464	6.026	83.2	No matches found	Multiple matches found	DDA for preferred ion
Thiomorpholine 3-carboxylate	HMDB0059611	C03901	JOKIQGQOKXGHDV-UHFFFAOYSA-N	C5 H9 N O2 S	147.03538	0.94		No matches found	No matches found	DDA for preferred ion
Threonic acid	HMDB0062620	C01620	JPIJQSOTBSSVTP-STHAYSLISA-N	C4 H8 O5	136.03716	0.911	74.2	No matches found	Single match found	DDA for preferred ion
Thymidine	HMDB0000273	C00214	IQFYYKKMVGJFEH-XLPZGREQSA-N	C10 H14 N2 O5	242.09045	4.624	78.8	No matches found	Single match found	DDA for preferred ion
Thymine	HMDB0000262	C00178	RWQNBRDOKXIBIV-UHFFFAOYSA-N	C5 H6 N2 O2	126.04301	4.464		No matches found	No matches found	No MS2
Tiglylcarnitine	HMDB0002366		WURBQCVBQNMUQT-OLKPEBQYSA-N	C12 H21 N O4	243.14715	9.426		No matches found	No matches found	DDA for preferred ion
Toloxatone 		D02559	MXUNKHLAEDCYJL-UHFFFAOYSA-N	C11 H13 N O3	207.08946	9.75		No matches found	No matches found	DDA for preferred ion
Tranexamic Acid	HMDB0014447	C12535	GYDJEQRTZSCIOI-UHFFFAOYSA-N	C8 H15 N O2	157.11023	1.423		No matches found	No matches found	No MS2
trans-2-Dodecenoylcarnitine	HMDB0013326		JEOZLTJHDSKQIT-CLVCIHKQSA-N	C19 H35 N O4	341.25609	11.151		No matches found	No matches found	No MS2
trans-Hexadec-2-enoyl carnitine	HMDB0006317		SOYNLLDADLOGAM-ISLYRVAYSA-N	C23 H43 N O4	397.31899	11.955		No matches found	No matches found	DDA for preferred ion
trans-Piceid	HMDB0030564	C10275	HSTZMXCBWJGKHG-CUYWLFDKSA-N	C20 H22 O8	390.13173	10.418		No matches found	No matches found	No MS2
Traumatic acid	HMDB0000933	C16308	MAZWDMBCPDUFDJ-VQHVLOKHSA-N	C12 H20 O4	228.13619	11.012		No matches found	No matches found	DDA for preferred ion
Traumatin	HMDB0037326	C16309 	INMKWUNQKOWGEZ-VQHVLOKHSA-N	C12 H20 O3	212.14108	11.128		No matches found	No matches found	No MS2
Tridecanedioic acid	HMDB0002327		DXNCZXXFRKPEPY-UHFFFAOYSA-N	C13 H24 O4	244.16738	11.617		No matches found	No matches found	DDA for preferred ion
Trifluoroacetic acid	HMDB0014118		DTQVDTLACAAQTR-UHFFFAOYSA-N	C2 H F3 O2	113.99282	0.798		No matches found	No matches found	DDA for preferred ion
Trimethadione	HMDB0014491		IRYJRGCIQBGHIV-UHFFFAOYSA-N	C6 H9 N O3	143.05823	0.897		No matches found	No matches found	No MS2
Troleandomycin	HMDB0015448	C12753	LQCLVBQBTUVCEQ-QTFUVMRISA-N	C41 H67 N O15	813.44972	12.157		No matches found	No matches found	No MS2
Tylvalosin		D10032	KCJJINQANFZSAM-HZDSEHBESA-N	C53 H87 N O19	1041.59116	11.603		No matches found	No matches found	No MS2
Uracil	HMDB0000300	C00106 	ISAKRJDGNUQOIC-UHFFFAOYSA-N	C4 H4 N2 O2	112.02697	0.949		No matches found	No matches found	DDA for preferred ion
Uric acid	HMDB0000289	C00366	LEHOTFFKMJEONL-UHFFFAOYSA-N	C5 H4 N4 O3	168.02824	1.445	92.1	No matches found	Single match found	DDA for preferred ion
Valeroidine			APLLVFVOTXZBFO-RUJICJSRSA-N	C13 H23 N O3	241.1678	11.637		No matches found	No matches found	No MS2
Valine	HMDB0000883	C00183	KZSNJWFQEVHDMF-BYPYZUCNSA-N	C5 H11 N O2	117.07885	1.379	96.2	No matches found	Multiple matches found	DDA for preferred ion
Vanillin	HMDB0012308	C00755 	MWOOGOJBHIARFG-UHFFFAOYSA-N	C8 H8 O3	152.04728	8.949		No matches found	No matches found	No MS2
Vigabatrin	HMDB0015212	C07500	PJDFLNIOAUIZSL-UHFFFAOYSA-N	C6 H11 N O2	129.07892	0.757		No matches found	No matches found	DDA for preferred ion
Westiellamide		C15739	MIDTUAMKJJDHAR-YAWPOEEYSA-N	C27 H42 N6 O6	546.31582	11.078		No matches found	No matches found	No MS2
Xanthine	HMDB0000292	C00385	LRFVTYWOQMYALW-UHFFFAOYSA-N	C5 H4 N4 O2	152.03329	1.757	86.6	No matches found	Single match found	DDA for preferred ion
Zeranol	HMDB0032702	C14752	DWTTZBARDOXEAM-UHFFFAOYSA-N	C18 H26 O5	322.17783	11.352		No matches found	No matches found	No MS2
METABOLITES_END
#END