#METABOLOMICS WORKBENCH KaraMcNamara_20250117_081509 DATATRACK_ID:5539 STUDY_ID:ST003700 ANALYSIS_ID:AN006070 PROJECT_ID:PR002297
VERSION             	1
CREATED_ON             	February 3, 2025, 5:29 pm
#PROJECT
PR:PROJECT_TITLE                 	Aconitate decarboxylase 1 mediates inflammation in colitis and maintains
PR:PROJECT_TITLE                 	homeostasis of the metabolome and microbiome
PR:PROJECT_SUMMARY               	Background & Aims: Aconitate decarboxylase 1 (ACOD1) is implicated in innate
PR:PROJECT_SUMMARY               	immunity and inflammatory responses. We determined the role of ACOD1 in colon
PR:PROJECT_SUMMARY               	inflammation and colitis-associated carcinoma (CAC). Methods: Human inflammatory
PR:PROJECT_SUMMARY               	bowel disease transcriptomic datasets and banked RNA samples were interrogated.
PR:PROJECT_SUMMARY               	C57BL/6 wild-type (WT) and Acod1–/– mice were infected with Citrobacter
PR:PROJECT_SUMMARY               	rodentium or given one or two cycles of 4% dextran sulfate sodium (DSS) as
PR:PROJECT_SUMMARY               	models of colitis. For CAC, mice were given 12.5 mg/kg azoxymethane (AOM)
PR:PROJECT_SUMMARY               	followed by 3 cycles of 4% DSS. Clinical and histological parameters were
PR:PROJECT_SUMMARY               	assessed. Tissues and stool were used for metabolomic and 16S microbiome
PR:PROJECT_SUMMARY               	analyses, respectively. Results: ACOD1 expression is increased in ulcerative
PR:PROJECT_SUMMARY               	colitis (UC) and Crohn’s disease (CD) tissues compared to controls. C.
PR:PROJECT_SUMMARY               	rodentium infection caused body weight loss only in Acod1–/– mice, which had
PR:PROJECT_SUMMARY               	increased histologic injury versus wild-type. In DSS colitis, we observed
PR:PROJECT_SUMMARY               	decreased colon length and increased histologic injury in Acod1–/– versus
PR:PROJECT_SUMMARY               	wild-type mice. There was an altered metabolome in Acod1–/– versus wild-type
PR:PROJECT_SUMMARY               	colon tissues, and during colitis, purine metabolism was most markedly affected.
PR:PROJECT_SUMMARY               	AOM-DSS-treated Acod1–/– animals exhibited more inflammation and injury but
PR:PROJECT_SUMMARY               	no difference in tumorigenesis. 16S microbiome analysis revealed significant
PR:PROJECT_SUMMARY               	differences in phyla and genera; notably an increase in Bacteroidetes and
PR:PROJECT_SUMMARY               	decrease in Proteobacteria in Acod1–/– mice, indicating a dysbiotic state.
PR:PROJECT_SUMMARY               	Conclusions: While ACOD1 is increased in human inflammatory bowel disease (IBD)
PR:PROJECT_SUMMARY               	tissues, our data indicate that this enzyme has a protective role in acute and
PR:PROJECT_SUMMARY               	chronic experimental colitis and is associated with prevention of intestinal
PR:PROJECT_SUMMARY               	dysbiosis and stabilization of the metabolome.
PR:INSTITUTE                     	Vanderbilt University
PR:LAST_NAME                     	McNamara
PR:FIRST_NAME                    	Kara
PR:ADDRESS                       	2215 Garland Ave, Nashville, TN 37232
PR:EMAIL                         	kara.mcnamara@vanderbilt.edu
PR:PHONE                         	5087333664
#STUDY
ST:STUDY_TITLE                   	Untargeted metabolomics investigating the role of aconitate decarboxylase 1
ST:STUDY_TITLE                   	during colitis
ST:STUDY_SUMMARY                 	We performed untargeted metabolomics on flash frozen colonic tissue from naive,
ST:STUDY_SUMMARY                 	Citrobacter rodentium-infected, and DSS-treated WT and Acod1 deficient mice.
ST:INSTITUTE                     	Vanderbilt University
ST:LAST_NAME                     	McNamara
ST:FIRST_NAME                    	Kara
ST:ADDRESS                       	2215 Garland Ave, Nashville, TN 37232
ST:EMAIL                         	kara.mcnamara@vanderbilt.edu
ST:PHONE                         	5087333664
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/7 WT and Acod1-/- ; Citrobacter rodentium DBS100
SU:AGE_OR_AGE_RANGE              	8-12 weeks
SU:GENDER                        	Male and female
SU:ANIMAL_ANIMAL_SUPPLIER        	C57BL/6 Acod1–/– mice28 were provided by Dr. Edward Sherwood at Vanderbilt
SU:ANIMAL_ANIMAL_SUPPLIER        	University Medical Center
SU:ANIMAL_HOUSING                	VA animal facility
SU:ANIMAL_LIGHT_CYCLE            	12 on/ 12 off
SU:ANIMAL_FEED                   	5L0D chow (LabDiet)
SU:ANIMAL_WATER                  	Regular water or water with 4% Dextran sulfate sodium (DSS) (TdB Labs)
#FACTORS
#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           	-	S01	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME(Raw file name )=S01.mzML
SUBJECT_SAMPLE_FACTORS           	-	S02	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME(Raw file name )=S02.mzML
SUBJECT_SAMPLE_FACTORS           	-	S03	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME(Raw file name )=S03.mzML
SUBJECT_SAMPLE_FACTORS           	-	S04	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME(Raw file name )=S04.mzML
SUBJECT_SAMPLE_FACTORS           	-	S05	Sample source:Colon | Genotype:WT | Treatment:Control	RAW_FILE_NAME(Raw file name )=S05.mzML
SUBJECT_SAMPLE_FACTORS           	-	S06	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME(Raw file name )=S06.mzML
SUBJECT_SAMPLE_FACTORS           	-	S07	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME(Raw file name )=S07.mzML
SUBJECT_SAMPLE_FACTORS           	-	S08	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME(Raw file name )=S08.mzML
SUBJECT_SAMPLE_FACTORS           	-	S09	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME(Raw file name )=S09.mzML
SUBJECT_SAMPLE_FACTORS           	-	S10	Sample source:Colon | Genotype:Acod1 | Treatment:Control	RAW_FILE_NAME(Raw file name )=S10.mzML
SUBJECT_SAMPLE_FACTORS           	-	S11	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S11.mzML
SUBJECT_SAMPLE_FACTORS           	-	S12	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S12.mzML
SUBJECT_SAMPLE_FACTORS           	-	S13	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S13.mzML
SUBJECT_SAMPLE_FACTORS           	-	S14	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S14.mzML
SUBJECT_SAMPLE_FACTORS           	-	S15	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S15.mzML
SUBJECT_SAMPLE_FACTORS           	-	S16	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S16.mzML
SUBJECT_SAMPLE_FACTORS           	-	S17	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S17.mzML
SUBJECT_SAMPLE_FACTORS           	-	S18	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S18.mzML
SUBJECT_SAMPLE_FACTORS           	-	S19	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S19.mzML
SUBJECT_SAMPLE_FACTORS           	-	S20	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	RAW_FILE_NAME(Raw file name )=S20.mzML
SUBJECT_SAMPLE_FACTORS           	-	S21	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S21.mzML
SUBJECT_SAMPLE_FACTORS           	-	S22	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S22.mzML
SUBJECT_SAMPLE_FACTORS           	-	S23	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S23.mzML
SUBJECT_SAMPLE_FACTORS           	-	S24	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S24.mzML
SUBJECT_SAMPLE_FACTORS           	-	S25	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S25.mzML
SUBJECT_SAMPLE_FACTORS           	-	S26	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S26.mzML
SUBJECT_SAMPLE_FACTORS           	-	S27	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S27.mzML
SUBJECT_SAMPLE_FACTORS           	-	S28	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S28.mzML
SUBJECT_SAMPLE_FACTORS           	-	S29	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S29.mzML
SUBJECT_SAMPLE_FACTORS           	-	S30	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	RAW_FILE_NAME(Raw file name )=S30.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Flash frozen colonic tissues from C. rodentium-infected or DSS-treated WT and
CO:COLLECTION_SUMMARY            	Acod1–/– animals were subjected to untargeted metabolomic analysis.
CO:COLLECTION_PROTOCOL_FILENAME  	Metabolomics Protocol
CO:SAMPLE_TYPE                   	Colon
CO:STORAGE_CONDITIONS            	Described in summary
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were inoculated with a single sublethal dose of 5 x 108 C. rodentium DBS100
TR:TREATMENT_SUMMARY             	via oral gavage. Control mice received sterile Luria-Bertani broth. Animals were
TR:TREATMENT_SUMMARY             	monitored and weighed daily for 14 days. At day 14, mice were sacrificed, and
TR:TREATMENT_SUMMARY             	the colons were removed, measured, cleaned, and weighed. Proximal and distal
TR:TREATMENT_SUMMARY             	pieces of colon were collectedand flash frozen for metabolomic analysis. In the
TR:TREATMENT_SUMMARY             	acute model of DSS-induced colitis, WT and Acod1–/– mice were treated with
TR:TREATMENT_SUMMARY             	4% DSS (TdB Labs) in their drinking water for 5 days before the DSS was removed
TR:TREATMENT_SUMMARY             	and replaced with regular water for an additional 5 days. At day 10, mice were
TR:TREATMENT_SUMMARY             	sacrificed, and the colons were removed, measured, cleaned, and weighed.
TR:TREATMENT_SUMMARY             	Proximal and distal pieces of colon were collectedand flash frozen for
TR:TREATMENT_SUMMARY             	metabolomic analysis.
TR:TREATMENT                     	Either infection with Citrobacter rodentium for 14 days or treated with 4% DSS
TR:TREATMENT                     	in their drinking water for 5 days
TR:TREATMENT_ROUTE               	Oral gavage for the bacteria and in the drinking water for the DSS
TR:TREATMENT_DOSE                	5 x 108 C. rodentium and 4% DSS
TR:TREATMENT_DOSEDURATION        	14 days for bacteria and 5 days of DSS
TR:ANIMAL_ENDP_EUTHANASIA        	14 days and 10 days
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Flash frozen pieces of colon were used for the untargeted metabolomics. Colonic
SP:SAMPLEPREP_SUMMARY            	tissues were homogenized by sonication in water:methanol (9:1) containing 50 mM
SP:SAMPLEPREP_SUMMARY            	ammonium acetate (pH ~6) to yield a tissue density of 50 mg/ml. An aliquot of
SP:SAMPLEPREP_SUMMARY            	the homogenate was combined with HPLC-grade methanol, vortexed vigorously, and
SP:SAMPLEPREP_SUMMARY            	centrifuged. The supernatant was diluted with an equal volume of HPLC- grade
SP:SAMPLEPREP_SUMMARY            	acetonitrile.
SP:PROCESSING_STORAGE_CONDITIONS 	Described in summary
SP:EXTRACT_STORAGE               	Described in summary
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	UHPLC HILIC mode
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish UHPLC
CH:COLUMN_NAME                   	Agilent InfinityLab Poroshell 120 HILIC-Z (150 x 2.1mm, 1.9 um)
CH:SOLVENT_A                     	90% water/10% acetonitrile; 0.2% acetic acid; 15 mM ammonium acetate
CH:SOLVENT_B                     	90% acetonitrile/5% methanol/5% water; 0.2% acetic acid; 15 mM ammonium acetate
CH:FLOW_GRADIENT                 	0min, 85% B; 2min, 85% B; 5min, 30% B; 9min, 30%B; 11min, 85% B; 20min, 85% B
CH:FLOW_RATE                     	300 uL/min
CH:COLUMN_TEMPERATURE            	22
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	data dependent acquisition with 60k resolution for MS1 and 15K resolution for
MS:MS_COMMENTS                   	MS2; data was processed with MS-Dial ver 4.90 and further processed using Excel
MS:MS_COMMENTS                   	and Metaboanalyst
MS:MS_RESULTS_FILE               	ST003700_AN006070_Results.txt	UNITS:Peak area	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	S01	S02	S03	S04	S05	S06	S07	S08	S09	S10	S11	S12	S13	S14	S15	S16	S17	S18	S19	S20	S21	S22	S23	S24	S25	S26	S27	S28	S29	S30
Factors	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:Acod1 | Treatment:Control	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:Acod1 | Treatment:Citrobacter rodentium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:WT | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium	Sample source:Colon | Genotype:Acod1 | Treatment:Dextran sulfate sodium
((1S,9aR)-octahydro-1H-quinolizin-1-yl)methanamine	992418	320037	57618	1137693	59057	34819	1583875	310866	1713313	39802	3477208	180640	2906310	131270	2808394	1490527	3034127	1471128	564292	764855	758888	9692555	54772	41504	1656230	4529082	116827	108959	6192486	1268670
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide	25904	541339	64442	43047	5482	20047	91190	20151	503	9347	41875	17329	3000	5931	212816	136718	8599	149	3329	31688	178	18229	0	11895	29156	0	973	21343	2655	13820
(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one	496769	534862	56620	399147	310989	0	0	0	0	10784	277432	1205058	535405	1720521	2150124	1285842	3879048	1556625	1473090	1849314	628516	459231	48856	667570	0	65997	443024	1275722	0	1438676
(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one_2	496769	534862	11024	399147	310989	0	1313	2452	1101	25895	64545	205545	535405	349283	2143306	1285842	3879048	1556625	1473090	1849314	628516	459231	48856	132647	0	65997	443024	277661	0	297335
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one	190197	183330	172489	1449282	0	436651	0	48040	0	0	862925	1018426	778597	495863	1130971	950076	1523490	191971	282694	0	0	823676	239592	158000	174874	3602537	249677	0	2877357	0
(2R,3R)-3,7,4'-Trihydroxy-5-methoxy-8-prenylflavanone	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	64656	0	0	0	0	0	0	0	0	0	0	0	4083	0
(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one	351253	649982	370693	1658355	316446	640418	535762	77485	1191844	404544	643528	340777	488446	306320	497131	470761	533284	502519	657416	681705	417386	1170974	130002	286780	535718	251886	271882	306366	302315	333869
(3aR,3a1S,5S,5aS,10bS)-methyl 6-acetyl-3a-ethyl-2,3,3a,3a1,4,5,5a,6,11,12-decahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate	0	113104	0	49538	0	0	0	0	0	0	47697	8799	0	0	36681	95463	0	0	0	0	0	67525	0	0	0	0	0	0	0	0
(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	515176	0	0	0	0	10093	0	0	0	0	0	0	0	0
(3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione	228826	0	0	0	86515	32169	40566	35168	474966	435039	236484	461833	629401	717872	838957	137382	5765453	2218914	1489761	686654	2957074	373555	6618063	325373	1057236	130969	0	1321109	0	1789117
?-Gentiobiose	656548	875144	354242	1091616	140643	461658	429400	0	277706	438903	221188	127450	465898	631672	625936	1153990	743440	58985	58638	100289	66559	276413	301886	417696	267649	0	134087	152261	20585	0
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate	57281	29561	0	0	0	0	43412	0	55976	35971	114910	25546	94011	59560	126923	108061	117670	71977	0	37970	0	121913	0	0	0	0	0	0	0	0
[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate	247988	566385	0	580203	0	189693	114533	0	0	0	0	0	0	57603	89506	405958	58132	0	0	0	0	0	0	35739	0	0	0	0	0	0
1-(2-hydroxy-3-methyl)-butyl-hydrocotarnine	1427	0	0	30414	0	0	0	0	0	0	46991	0	78283	34969	142464	0	0	0	0	21336	0	134972	0	0	0	74028	37606	0	54631	30040
1,1-Dimethyl-4-phenylpiperazinium	295462	967483	709607	531079	573871	235177	89504	0	0	104774	446349	84084	113846	0	0	96126	0	0	0	102842	393725	393955	0	489248	822136	1972106	1280538	1163393	18433632	399536
1,2-dihydroxyheptadec-16-yn-4-yl acetate	0	222074	0	1016935	61580	0	0	0	0	0	283516	107782	26082	107984	47122	301339	1118806	0	0	783978	0	0	0	374948	0	262125	510737	0	723509	0
1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol	322854	598326	482536	727735	412085	142681	300254	31320	494049	400678	303053	522751	750630	569529	742643	730915	934790	441901	387271	651028	339786	585265	567843	442858	239377	170144	473760	641888	198730	454708
14-deoxy-11,12-dihydroandrographolide	0	309519	0	129302	0	97574	5842	0	6648	0	0	0	0	0	0	28331	95884	0	0	0	0	0	0	0	0	246765	0	107	0	0
1-Aminocyclopropane-1-carboxylic acid	21526158	23436642	18160888	32049096	15310582	9884923	14906892	5892277	14479053	16206774	21146096	23115974	22785992	23168990	34595532	29761302	56671732	22868190	21580168	23031380	19998560	30904298	23605516	16274413	15164031	19487502	15251458	22022898	17387110	23328860
1-Benzylimidazole	12248	798313	54940	107691	294554	4065	309520	0	21368	35217	44641	13836	51943	12581	486432	21092	418287	6848	2422	56761	28423	1712142	39332	10105	98017	534830	88589	37468	287886	55932
1-Isothiocyanato-7-(methylsulfinyl)-heptane	181466	1149208	41056	1728360	394047	236324	299189	0	241890	93337	1285828	823194	766522	212438	661260	814862	1401861	2014373	378551	1375014	457350	737782	482	484240	472401	2775288	985525	184991	697339	129747
1-Isothiocyanato-7-(methylsulfinyl)-heptane_2	40597	586722	150412	1032720	632432	730	80773	0	120231	43868	436353	144343	313208	139406	625020	152252	648914	502046	239366	494272	39278	1010354	0	303164	1180121	107466	220618	90757	14221	204542
1-Isothiocyanato-7-(methylsulfinyl)-heptane_3	48163	328298	228206	376443	77564	185014	104430	0	45090	177352	49608	0	65537	5270	144164	33163	3203312	52885	603	56909	139657	1070270	664923	23306	213425	607835	47602	159648	3395651	908613
1-Isothiocyanato-7-(methylsulfinyl)-heptane_4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	80086	0	0	0	0	266327	12995	0	69939	76986	7897	0	61330	7256
1-Methylhistamine	64371568	226416	1736328	2013351	7287565	118001512	8757166	63517432	223180960	33678052	12622070	10102447	24942300	1779599	110159	26564536	1734818	1640340	21266884	1478255	5253252	77907216	1178941	20433302	6190624	24236798	44297308	1929285	2732110	11626554
1-Methylhistamine_2	71357	255055	302983	939789	77123	45625	221191	562752	544356	105709	290603	52137	240046	56587	2423258	59923	2495228	10209	104465	114422	34460	12742245	194583	60735	237696	43747	218069	229616	368696	2508555
2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one	103043	271056	103418	390506	66875	0	0	43322	0	0	288156	156312	73785	158801	278428	260941	468538	88485	34045	108961	45457	454872	47023	57780	31598	72951	0	57043	0	142094
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one	137128	443036	35727	285156	0	132449	78234	0	28885	0	0	0	0	0	0	294272	0	0	0	0	0	0	0	0	0	0	0	0	0	0
2,6-Dimethoxyquinone	485837	4663504	2772636	4306374	155717	373603	167291	60434	141773	2219431	2222502	4290894	383427	1031572	11042704	1363465	17668762	2326511	571381	4829092	1100274	9740810	7719458	274024	2377202	422254	3374468	1619028	6703378	4167834
2,6-Dimethoxyquinone_2	3425088	4663504	2770462	4306050	1175360	1162585	1132148	2945	613123	2204240	2222502	224573	3446129	1015694	11042705	1263669	17668762	3193920	2247377	4829092	989114	9740810	7719458	2352228	2377202	7307807	3374468	1308865	6483611	4167082
2,6-Dimethoxyquinone_3	15445323	17469072	17332288	25681580	10626692	26851672	23460492	6180720	24894798	20634242	19848728	11681363	22612316	15738171	22338746	18324162	26755678	11813914	8033302	13688822	9590323	26657950	10466500	9869785	19778912	7285318	6562733	11415094	841696	11968251
2`-Methylacetanilide	1092925	5794416	2892319	2828468	3637463	1369540	46486	0	755159	1198656	3017630	768066	1151479	1724137	1795362	1578833	2329334	1647696	797078	518512	2561099	2140378	1168684	1804360	2364307	1018923	2531537	2719050	916342	1506707
2-AMINOPHENOL	2658153	8466286	5869186	5395618	5860794	13476555	726638	1149619	7787175	2828542	4777417	3850850	1177260	435561	563433	1008486	677574	1037791	1024465	1099662	2401916	1922220	1604664	15478396	3896912	310487	16524495	2759842	0	1288185
2'-Deoxycytidine	455712	919508	325945	733515	297998	36165	131915	44776	185556	75464	316510	241946	0	0	68148	1385963	1222040	386408	101375	451768	47370	184348	0	362234	0	0	0	235191	0	192997
2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one	0	209745	0	0	0	78687	0	66205	0	108976	0	0	0	572073	582870	256038	690538	84555	180073	0	116162	0	2276393	0	0	0	0	484121	108380	423030
2-Phenylacetamide	33861596	6314780	4702525	24461046	11373126	2289578	19651862	1032341	4946340	30440204	14535084	3052638	27282084	4198384	4306443	10729542	45385576	3586833	3426742	24180902	23763534	3707524	8748818	3828911	17339498	45370760	5436590	25157306	14141205	20247734
3,4-Dihydrocoumarin	399084	687251	894065	879274	224618	6773	980639	0	278350	642317	418741	107122	988034	1690910	1823850	294236	2368514	709713	105963	447899	281049	3485130	611702	347094	1483571	5551068	466743	1171193	6020045	2873957
3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid	471693	368062	12236	107150	897316	49647	72926	0	282213	29574	4725366	335408	2733168	1440199	365776	3892745	5972738	635724	108213	299596	103902	2195628	0	813403	146419	376774	2670360	0	6034	339279
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid	228917	892424	341662	519902	247611	0	169172	0	99104	278113	321551	70411	236274	408396	940640	245280	2227804	418716	73964	462332	138860	633288	549600	107654	266131	1017452	284512	251839	3242864	460813
3-Acetylindole	20573	0	1538821	20956	0	0	190334	0	16803	0	0	5016	290614	0	131467	662084	22675722	405245	272244	2464451	885150	2946405	806112	2360106	922888	0	3182064	4005970	0	11253393
3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione	0	156985	0	581935	0	0	223202	0	0	482515	392336	198975	527009	413561	562328	0	718519	207488	0	0	0	1009423	198931	0	0	1002722	0	0	869566	0
3-hydroxy-1,2-dimethylpyridin-4(1H)-one	460853	5805695	1782512	2298970	1391179	54660	278126	0	314158	1158739	1595440	29332	477295	98683	3498289	1045505	9269268	432857	40276	95929	974294	16028580	801809	342285	1698559	68151	725988	1689650	0	4366790
3-Hydroxypyridine	10933	179846	49568	53788	26255	45514	2314	0	579	23132	12482	695	12848	1439	694052	13676	1062438	18488	2047	23395	5366	924167	32645	65440	13540	2661	6592	31490	0	31507
3-Methylhistidine	0	770	0	189681	0	1708579	988536	29573	1469270	435445	556728	16874	1556322	8637	57001	0	151932	157030	27939	17980	0	1715694	0	0	1222833	1364413	0	0	336300	0
3-Methylhistidine_2	4625	2699889	542890	1616806	449153	419786	0	0	0	78676	493873	0	294	566	381188	6804	646	60894	0	0	41942	993852	20406	103090	165285	146	133011	383084	228	57713
3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid	64287	213983	0	219197	0	4561	0	0	0	0	0	0	0	16067	0	153161	0	0	0	0	0	0	0	19622	0	0	0	0	0	0
3-Ureidopropionic acid	1515091	2842468	1629115	2662162	1556093	774324	1265563	390942	1726640	1297093	1812328	1224419	2303558	2046319	3258414	2307322	3163023	1510272	1201179	1998036	1805786	4084968	1498137	1707846	1782740	1801576	1912266	1595855	1073414	1927225
4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid	1304154	615756	805946	1695814	669721	2312209	1419569	0	2089288	1827127	583442	457536	1525853	564295	843127	346378	354533	349821	0	658711	349108	1520194	1394082	814661	1354490	780010	506330	720678	263113	193918
4-(5-(3-(2-fluorophenyl)-4,8-dioxo-4,8,9,10-tetrahydropyrano[2,3-f]chromen-10-yl)furan-2-yl)benzoic acid	51014	0	442609	68256	52506	0	30316	0	45055	127106	61936	0	78808	193488	368856	130349	0	0	113582	88486	0	177596	0	166986	101469	0	24265	154091	0	100008
4-(Dimethylamino)pyridine	2547826	5049014	6953620	7654900	14671686	7085529	8789862	3124070	1931490	7569341	18446130	16791002	1968281	2071946	10129058	10490939	2977095	1316762	3486867	9952520	19347374	16993774	9313135	9365807	13736914	12407629	16515531	4850563	19425960	1915741
4,7-Phenanthroline	8064836	8088401	7058867	8109590	6884995	6331986	7678304	1512417	5742232	9295873	7374323	4433651	7363510	8012930	6331318	7648986	12532099	6711312	5914446	6846052	5547529	5603796	9142770	9074387	8139903	6961062	8898584	8912061	10258480	10190548
4-aminovaleric acid betaine	6978323	4444852	16616962	11623092	4889276	13069457	12757985	2411044	7219015	13447603	4984558	4627450	5546666	4377072	6438808	4118792	6944276	3604829	2605780	3572816	16930280	25615552	6636285	4684048	12817732	3303899	6321758	5772586	3280365	9325807
4-aminovaleric acid betaine_2	2621402	1785996	6779764	4871899	1561313	4592276	5391336	843508	2808821	6227432	2478880	1978709	2503817	519023	2844024	1647326	3249562	1560032	332292	374315	4920706	9618414	606009	890064	4500190	208014	1093526	1497815	361686	951751
4-Guanidinobutyric acid	27588	214649	34564	837426	34684	2038	98389	672	11987	410941	12374	5263	813003	21846	196028	78152	469539	212444	4053	126400	158460	447489	743075	27595	460517	118340	30090	615646	1636	341295
4H-chromen-4-one	4030982	3008418	2242236	3327644	1833031	1211830	818757	101041	3141860	3184004	719232	1884040	2983034	1882339	2014645	177087	5627873	479089	1695839	608566	1614303	3614504	2488394	2177511	2262214	6080854	674099	1500450	2498472	1771849
4-hydroxy-4-(pyridin-2-yl)butan-2-one	3874853	5643646	4158523	16016349	3582020	29763590	35066408	6739946	33554616	22637590	16539356	3192111	19912496	2479534	4429072	11249394	7387578	7306096	1550959	3125862	12918023	43131084	13359449	2585985	25094086	28530606	7838562	18930904	3673563	3761750
4-Hydroxy-6-methyl-2-pyrone	90762	145751	38099	681030	114573	4511	88552	0	86995	69263	580	0	0	55536	19526	4356	512159	7521	19428	824	29910	407591	73408	13874	92253	155148	45609	35876	67040	19889
4-Hydroxy-6-methyl-2-pyrone_2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
4-Hydroxy-6-Methylpyran-2-One	2997660	4332394	3289214	3238350	3359436	2681716	3489350	1829469	3074897	2584714	1938093	3005424	2695914	3046436	3589418	3540542	5580650	3855273	2064745	2612257	2877590	5176504	2716049	2137846	2211205	1556462	1804456	1600999	1411756	1831331
4-Methylethcathinone	409555	1371468	868556	1068664	621380	411274	424372	0	413836	671698	866002	73127	423083	620535	863625	521979	1187395	729124	283076	498293	665504	822718	880278	868398	977428	669311	1479774	1100281	902576	607584
4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid	74318	0	0	0	0	0	0	0	0	0	0	0	36166	79391	0	0	0	93769	0	0	0	2918537	0	0	0	0	85992	0	0	0
5,6-Dihydro-5-methyluracil	1204736	1291688	916505	1227588	1063694	1167086	1085003	182928	907873	943293	878670	834666	1048406	679420	957874	910767	836393	683527	377857	400102	1692678	3042634	961395	1131037	700439	433094	566924	528222	175558	383416
5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	675124	425783	707494	631382	485317	98495	528214	0	565386	718147	390123	279785	414921	511348	497286	378965	895587	434314	250964	428640	337207	466185	589898	336052	526126	247385	419121	562817	530088	465774
5-Methylcytosine	0	331377	56878	94003	1178	0	0	0	0	0	14938	53	7686	1575	103497	10424	270957	769	7180	914	2590	66550	1811	79	238	197474	1437	23781	3533600	440201
5'-Methylthioadenosine	225713	387020	643338	1233686	2271234	432731	748541	0	174313	2158986	255939	2429782	1473345	3661830	3975840	2261484	7952968	3769936	1811379	2223041	293799	0	4005724	2392960	834839	142259	2085664	2216836	157208	1088920
5-O-Methylgenistein	15116084	8514254	10242588	21223632	8287566	34977388	23807344	2612546	28998372	21861304	10837082	5744212	20064004	9052259	11007753	5009842	9625722	7700978	3766249	6128455	6766108	18643562	13927761	9940201	16195062	10925550	7304850	7662324	5329349	4549822
6,4'-Dihydroxyflavone	904096	908102	956273	2608092	1120668	879661	677998	200990	779791	691639	1721648	1181300	1451715	1004167	1695139	1207893	1926534	984750	866184	1118115	877930	1513414	1128758	840475	991312	1496785	1062523	690533	2415949	609765
7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one	605768	277952	39770	476132	0	425	50788	0	51464	0	139886	0	294772	37432	451509	136836	418813	0	0	156173	44703	493704	319993	0	29811	950988	0	0	863236	46088
7,8-dimethoxy-benzo[d][1,2]oxazin-1-one	1218866	6957788	3227441	4257550	3428180	1529353	146566	0	343394	909559	1369627	211652	1161327	929477	1820183	1612955	1373545	776223	822970	44054	102657	3399469	0	2521708	2047020	0	4622585	5769322	0	953064
7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one	35912508	43535704	21259648	50618216	12568071	34098472	28957928	971349	19625596	23213732	16524930	14436501	22805330	26866016	29895946	46317020	30933662	10922714	11427028	14393287	11509628	23388932	20932704	24399886	18010508	9909968	13747169	13557037	6429724	10728772
7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one_2	36323644	43535704	21599836	50672264	12568071	33846752	28957928	8119287	19625596	22422864	16524930	14290137	22805330	26386064	29895946	46371200	30933662	10922714	11338756	14393287	11509627	23388932	20932702	23898408	17749832	9640349	13534962	13557036	6199274	10728771
9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one	847377	814887	384831	737558	346725	206368	1010473	107065	473148	580876	870567	634667	524618	696376	878638	604331	1257407	582711	503984	623665	290383	516349	551685	250562	366399	1342542	386250	371866	1933503	257215
Acetylcarnitine	1087874	1161460	879414	874387	59314	666586	786899	262091	94898	647360	118225	194635	114575	776035	1071763	106136	1073022	86690	403878	792966	54289	842884	788212	164827	101222	816031	93561	720254	138721	413296
Acetylcitrulline	75698	121955	132611	416471	106455	1714047	1262204	552574	1151816	246577	449065	20068	711288	54886	105092	60342	14610	23171	6315	16291	117514	904581	0	37614	811254	592711	62163	57234	0	119309
Aconine	101199	162931	164223	174412	31383	0	77884	0	42947	122254	32194	24651	76171	67146	142496	50205	30854	0	22160	19263	0	124396	0	0	0	0	0	37005	0	22847
Aconitic Acid	36996	118479	91893	201557	0	0	0	0	0	33832	428381	192081	400509	325384	709522	820213	1087805	703276	371132	965016	784210	966795	287777	137800	195168	131754	89734	285745	357688	618197
ADRENALINE BITARTRATE	67262	33692	113657	101829	38306	74915	129506	0	103858	132715	124036	30066	115487	83266	28179	82923	76696	59966	0	27843	34550	160896	0	35654	131652	31407	32606	88501	0	26817
Alanine	7937580	8996632	6580858	11250230	6319136	8918450	8667735	5735302	8610572	7518515	9226878	7758260	9999334	8087214	9973097	8788417	12448217	8417733	5739239	6692950	7055831	9884884	10929614	7031955	7391170	16014072	7342470	7456176	11713624	6592033
Allantoin	1328033	632123	383140	288118	108990	0	0	0	0	514850	834793	768619	923033	1260770	1425650	762934	3560665	1331495	691405	1008632	460215	643914	2231590	826696	79900	3343602	881442	828792	5756386	1423040
alpha-Methylene-gamma-butyrolactone	1858576	1851214	2036766	2864504	1306343	2582046	2133696	417184	2526396	1933901	2248962	1354158	2617525	1811835	2294027	1851869	3374888	1548867	627341	1702023	1299236	2805363	1267628	1218694	1905892	1157603	924678	1029957	38922	1339440
Anabasine Hydrochloride	0	1340	0	8297	0	0	0	0	0	0	0	905	0	0	0	0	0	0	0	0	0	0	0	0	0	926409	0	0	8252261	378477
Angelicin	617020	873179	766291	1002376	523629	624009	498299	27863	457540	752199	353420	643044	751673	535878	512329	474709	838192	55931	60194	413486	353994	529328	789852	478155	424967	0	472798	1024559	0	515825
Aniline	2433	94137	86691	24096	3273	0	28694	5500	2977	6189	2327	47678	36684	6961	369309	38955	2733792	14206	3593	37094	19719	1924906	70313	0	14650	6602	21926	65940	28427	200940
Apotoxicarol	169680	362538	27279	1048419	280685	377715	593778	0	797500	94473	886689	335987	926815	138337	517143	399327	1476455	932122	327690	1097360	0	2892079	0	42719	468310	0	250004	33021	0	296952
arborinine	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
beta-D-Fructose 1,6-bisphosphate	3983961	194453	332721	101080	0	31419	898204	0	454099	1995919	70691	174003	583054	1430882	1316734	1078693	2723679	80802	494157	444178	81600	440947	1253407	0	28035	0	0	757068	0	1049282
Bracteatin	781454	891735	803924	878429	359831	897678	893579	9870	581789	257996	1038115	596813	1461923	759930	1010203	1978692	2783659	921876	553234	651692	413073	908017	256536	651419	714246	4300726	351197	539676	377759	517694
Butanoic acid	1036666	2320615	5402580	4812860	5743481	4417504	56437	1090572	1413083	5672126	306355	714818	943132	135734	4450645	4189708	2688937	3466535	3529818	3926415	2233482	353266	5944542	6015986	7512088	3470881	2862494	4164367	2846866	1349600
Butylamine	173880192	1782718976	185373776	233399360	143687360	63532568	145728528	204353632	111036528	141219296	148175376	86353976	140029744	117844000	239546192	189265152	1853177472	141679680	104687272	130761584	130812392	1509690752	191178080	125891296	142710672	105017888	110507472	151333744	152807680	186934304
C11H20N2O5S2	2400239	2392338	1363712	3103149	1497940	0	448645	30243	557513	1298993	1247985	3837060	2577750	4735298	6703772	4805106	10225047	3877652	3761123	5252739	2474403	2042128	1961154	2329387	590949	439552	2213762	3348588	0	2871630
C15H22N2O7S	37260	0	0	0	0	0	0	0	0	0	0	85410	40721	154922	278386	38368	74992	109749	181357	83259	0	0	0	0	0	0	0	0	0	0
Cafestol	1925063	1618705	1607151	1568180	1616959	463594	1298014	182401	935259	1238927	1952646	616982	839120	1143346	1022061	461002	2552696	1132711	728029	901374	1727221	1929416	921878	1250492	1473526	3912580	2268740	2218630	4547190	2151696
Caffeic Acid	0	0	0	0	2292	0	53772	11015	53070	0	5124	97147	821	0	0	0	0	55394	19352	0	7618	0	62934	0	545	0	10414	72172	0	44215
Caffeoylcholine	0	84653	0	2148962	0	0	0	0	0	0	0	0	58009	0	67215	100503	441075	0	0	0	0	0	138703	0	0	0	0	0	0	46469
Carbocysteine	403030	7631011	375332	10267022	532734	5997848	12904637	524229	10513904	549903	4931529	2611060	5634806	1427600	1294237	4673240	268715	2097928	310479	1469188	3881294	1088228	2609164	5370596	5278253	3298452	1547136	71920	0	444161
Cephalexin - Dark Web Drugs	6471950	7181134	4729028	8174644	5359183	4941716	4925004	1703754	4055690	4537664	4890088	5408044	7389529	6480992	9804967	5672452	13046569	6380882	4709606	6835074	4932236	6679474	8873392	5615652	3655944	5496566	6183592	6467736	5189261	6609769
Choline	7929304	8437415	2032995	7811124	6728912	7000482	5583678	4990452	5205032	5231382	6729986	8361590	5202462	5692871	4998088	5505350	6764078	5530340	5350852	6717271	5386865	5340822	8440374	7399418	4292478	20082094	7693574	5711772	9080065	5436265
Chrysanthemic Acid	697877	617570	397263	670994	963551	295699	195769	297560	353672	907970	0	448618	524726	591082	157474	374284	181207	51771	301429	579002	403108	630982	726527	695661	155476	75311	1692142	1157790	138386	1137561
Chrysin	6226	0	0	0	0	0	0	0	38911	157388	39417	5392	300883	85585	1248697	32892	25336830	1292932	136122	225289	0	0	192063	0	188515	82067	0	516234	0	2010935
Chrysin_2	414497	0	0	0	0	0	0	0	2291507	1207386	30063	1564136	2794836	979021	495444	100343	11938608	7296766	5642512	380088	2579	0	246188	65999	199066	186546	0	4232932	0	2922316
Chrysin_3	320611	0	0	0	0	0	0	0	478219	843868	53521	1564136	1936144	595102	1822229	110053	52868384	5720608	1031892	1641418	92340	0	81162	274040	1102244	13494	0	3015086	0	17148038
COTININE	1259591	1560153	5486512	1743055	1555206	2008877	2451360	1878308	1348757	1394262	2624429	6439416	13724258	873066	446239	901282	1130194	1806081	863592	985307	1541258	888923	2281690	3560385	1680893	12640048	3925063	1806406	6360869	1379516
Coumaroyl putrescin	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1139777	0	40429	21636166	46097
Coumaroyl putrescin_2	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	608	0	0	0	551824	0	1732	7929200	2669
Creatinine	115053952	104611800	102606000	152357616	84880888	167439232	141570880	36931220	163016096	150717968	106531344	64430124	140950576	97820936	119874960	73564896	135375312	94331440	61724140	84810928	81595144	160540912	139769104	95496528	124933976	105910568	85144624	93405128	81693688	79581080
Creatinine_2	20339782	14676650	8431187	21146472	8602070	28354244	23136976	7346620	21389628	17989812	10034048	11407721	22603218	14970726	16778908	20880066	17558650	11193649	9453657	12880696	10887471	14614763	15443540	13137245	12893816	17262372	10384688	11058181	14325875	10930917
Creatinine_3	20343072	14666219	8431188	21144722	8607679	28364490	23140492	7339490	21387448	17992626	10048716	11397368	22603218	14967625	16779122	20873150	4499322	11200984	9451179	12879223	10887471	14615698	15443541	13137245	12894472	17262372	10384275	11058181	14325874	10930917
curvularin	282367	191762	0	113969	0	501026	671527	28479	287827	0	258473	260400	706925	400956	403888	921208	406082	353224	171220	607473	530725	1016130	0	265982	587132	78487	169052	76655	0	131013
cyclopeptine	2682618	2345758	1097823	1607215	858630	92302	975242	15889	1102947	934110	1154463	153221	1174017	1062872	1979848	1010972	3380794	1055274	210126	1019867	366971	79587	2134586	327703	1001780	1723058	499581	1220312	1935167	1678900
CYCLOSERINE	0	0	0	0	0	0	0	0	0	0	0	0	0	35181	612769	294247	6566340	411226	16419	305670	0	507700	255968	0	0	76061	0	0	113724	0
Cytochalasin B - CASMI2016 Category 1 - Challenge 3	344027	1159803	356795	805063	1205375	1359806	590762	153072	310180	231981	306271	252100	162120	259846	126654	235932	523638	126901	366036	930792	289347	228089	358332	1321025	1097918	1272172	480910	392584	333005	347793
Cytosine	2036407	1162824	653419	9426665	2378607	336591	509341	20691	716779	319722	4248061	1802956	1272524	1649367	3183612	799467	1305625	1381709	1734602	812814	3755101	4895196	2717986	2468497	2296168	680826	2247843	1734045	524394	2706127
D-(-)-quinic acid	15267414	12266435	12815823	14506910	6286703	30101742	26542138	3569477	20548966	14544415	15056931	8261044	17421170	15480012	21936040	12091150	23922084	10710928	14450446	11588316	6831960	33510010	7076774	5976235	25422378	3275251	6047718	15100580	3378792	23263794
D-(+)-Glucosamine	8894209	1464535	611947	7073747	6033009	4953939	818534	357	1933006	1075229	600107	647680	2169474	1024010	259440	837635	281221	938454	3481872	234297	3201888	1221798	3698093	5261206	761252	7701224	1588983	2095650	7693395	360526
D-(+)-Glucosamine_2	0	80873	1820	48427	0	245860	10602	0	5341	1078	0	0	0	0	285747	0	21235540	0	0	0	0	9872208	2216	0	739	41150	0	0	2712	21375
D-(+)-Glucosamine hydrochloride	734911	1186721	414622	3765884	523155	173022	477792	0	843510	790648	163798	12574	92214	30747	1395274	61257	2555821	128329	249880	183666	252734	7677097	485240	306038	2713201	1287890	599288	207315	453268	192228
Desethyl atrazine	3756508	7679263	4461690	8911237	3303554	879624	27723100	264352	4008835	3628022	8206669	2075794	3901962	3301084	36494552	3775786	37590312	4165391	1747794	4421275	4081782	88715400	12069448	3817027	8107448	23288910	5827474	20818096	20479278	30207210
Difucol Hexamethyl Ether	4894959	4292044	5023709	3353982	5366412	1088712	3333835	790836	2738280	3296855	5366490	1139408	3224670	2716070	2415090	1842702	11060836	2605839	2513041	2562897	4616930	5560930	3201095	3279864	3867326	11341625	6252662	5486040	11448756	5733672
Dihydrozeatin	134398	306786	550004	484851	217515	629582	1145846	13941	559262	848380	457921	68833	242939	66949	206096	52732	295380	6669	2962	44840	477392	1201397	918824	594055	1128153	48437	822873	77721	0	297825
Diphenylsulfoxide	35450264	35206184	44013308	53765780	48420076	4440960	13808413	2866722	11827415	41992432	10024510	13404891	15146751	14306018	25510290	12966299	28872920	7447680	6760736	12284732	13623591	21396298	29643646	26049400	8613996	12853783	23591772	17119084	15952179	12295853
Djenkolic Acid	160221	112110	0	74588	71171	0	0	0	0	55843	271765	36628	166238	70265	322804	99841	163058	73800	47498	0	0	235166	0	45383	0	1102452	38714	0	2079948	68944
DL-Glyceraldehyde 3-phosphate	25042816	6311186	8253400	5785371	2754999	4859209	13516912	2757328	9618443	16707197	3522378	5021378	9071841	12853250	14055252	12300787	22885512	4129913	8555280	7333856	4820476	10514979	13148154	3415840	4547905	297640	1536706	11117710	317439	12848614
Ecgonine	153606	348775	1031682	311103	488254	27713	46300	554	40656	189267	1558956	382118	403094	2575340	1059292	330794	5401204	1290997	1529855	2183401	496780	1420857	322494	222753	348137	1794125	335679	874324	1724950	433375
Eremantholide A	966228	1478985	591844	1695290	326388	235066	212569	93719	468629	577937	1267656	674984	748230	671525	1260443	599200	1324075	708702	361978	501338	77432	2342858	108207	421675	311874	718196	333622	520108	115019	407079
esculetin	154025	74011	0	584150	195860	344546	399388	282	1061483	531821	104371	0	237882	0	33857	0	145875	0	2758	0	19391	139408	175359	18355	150360	310821	91451	13139	15095	0
Fenuron	301154	802160	792439	530684	1360488	129462	0	0	845438	270570	836574	106434	201398	273241	371435	0	568527	212838	0	0	108150	448666	52910	458668	859776	2477301	1586371	209771	736614	445779
flavone	419024	498970	545502	715491	238855	0	81313	69955	279444	403926	656315	1333180	556366	1594177	2376019	2228331	3232934	1131973	1556268	1712887	194692	611585	0	364718	404105	115520	622702	511667	181179	663823
Fluconazole	21524618	17313246	18331176	29848866	12844909	32203808	28771188	5196232	34563132	29776428	17954746	9590002	28856942	15813482	19223490	10262553	19755086	14530960	8995308	12397908	12491284	30420948	24870740	15835012	23729960	19267358	12423913	15398130	11485108	11032446
Flurbiprofen (Ansaid)	11228597	14611277	6449804	13646822	7560168	5287916	8317051	1182215	7853000	4983482	12420571	9283540	15564784	11330562	20449896	3011436	17544676	12034824	13237603	19937064	14068683	26139768	24078488	15818889	14524048	16514445	21745372	20350114	9033331	17932996
Galactose	1100100	3134223	396384	17803596	1610067	1846763	1427933	15088	2686386	1729042	326574	100539	266119	184125	346191	199279	2767115	201785	923877	198894	907199	4549537	1512877	1395433	1145736	4704701	1675895	190364	2194369	192925
gamma-Glutamylglutamine	996821	2353330	1172595	3323208	1135729	1687399	1263535	182497	691304	530027	1504747	650192	1025406	980520	1399666	2308199	2737428	935932	638845	1111562	1691983	2259245	895633	1114333	897122	943789	1009759	1312225	742082	2298168
gelsemine	0	0	0	0	0	12581	1539	4033	0	0	0	521	0	0	0	66843	0	0	0	0	0	0	141965	655294	51003	0	0	28984	0	1728264
gibberellic acid	871568	1255898	1311736	1237032	1080588	446353	933803	267836	1454620	1140900	1170928	1537941	1314228	1440170	1586210	1582333	1589741	1253357	1236340	1408942	1305934	1820008	878581	856300	1140192	596746	991916	1233148	898582	1394338
Gliquidone	0	0	0	0	0	931041	646224	83893	773674	127403	112604	0	392244	0	0	0	0	0	0	0	0	389660	0	0	508954	277111	0	0	0	0
Glucose-1-phosphate	15492383	15559638	18864210	28978978	10108945	18137282	14995329	6054048	18780260	16070098	16910028	10977727	16808192	16240256	17632444	16131904	22501222	8736112	7480534	12389272	10068583	20883866	8815486	9981559	11315115	8287434	7756574	10870252	9560454	10911102
Glutamylglycine	84869	1031867	161352	209191	119852	78229	62539	6635	62488	106149	282428	115524	149926	225344	219165	392052	597478	339479	160218	207429	2807952	238263	1477159	75421	246285	360550	164598	1373638	47944	153071
Glu-Thr	187334	721120	411252	747711	365125	125857	74006	38623	112879	410403	575251	279769	139268	388606	916668	910854	1827302	707032	328566	528404	544077	2789002	486645	289129	563425	1301356	451030	570082	1528831	742699
Glycine	10257641	10997002	9449003	13169466	6739173	7166775	7864292	2606825	7677358	6900598	10225467	9923215	10364863	10438216	14234618	11363409	17798178	9927729	8252724	10521198	7680138	17133802	12013686	6683737	9045244	15471028	6047388	6879984	16942376	7802650
Glycylleucine	2900108	4394425	2701774	3876046	3367672	590321	1190012	638244	933494	3064796	805906	974820	899727	1096608	1131715	1405182	1963416	767439	616384	955935	1032616	3552552	1070108	1557038	893953	670029	999284	1003167	786755	902649
Gly-Gly-Gly	82397	481535	339812	440021	293562	114494	521572	117129	481897	25395	395121	165397	444546	387813	573173	490407	640183	153792	88630	325551	414620	1696021	221788	364012	416742	236707	511059	412475	115632	446399
Gramine	2699120	2745700	2778704	2786887	2548506	2616504	2732120	468734	2059593	3366811	2379350	1466617	2615544	2729256	2115603	2645416	4262278	2457996	2039854	2284482	1640947	2236824	3243352	3095427	2729844	2564801	3285890	2856527	4007585	3619153
Guanidinoacetic acid	3868628	3226680	2803643	6643216	2968592	1834915	2317430	903911	3177920	3146079	3186954	5001361	4458485	6077410	7126495	5599951	9331443	6178220	4423415	5892744	4441720	5018526	6500734	5101069	3050198	3592251	4324150	4680243	4347174	3199664
Haematommic Acid, Ethyl Ester	4176668	5493105	3023658	6004613	3264747	1617248	2210722	724949	2663919	2856304	5283524	4694246	4345438	5343461	8199109	5073080	8104206	4371330	3188470	4319381	3426919	5893280	5030478	2893872	2468592	2287498	2247359	3949667	689155	2466357
Helenine	330682	578010	340931	815892	81781	86260	357352	0	226543	177756	242818	149324	297695	167030	1126193	365995	748004	259327	86756	354609	251106	1219476	0	41696	195488	0	0	133766	0	496617
Hexamethylene??bisacetamide	2951044	4243974	3266338	2531443	1763786	284875	0	0	233133	257983	1122272	766868	1035432	4502657	4980046	98787	18214	81855	357542	17729	342573	1142216	34763	1301223	3281400	110328	507208	0	179734	137969
HUMULENE (alpha)	29447	0	268448	0	0	0	69337	0	237953	99219	0	0	28157	0	0	0	0	41656	26648	206	37982	363950	83804	0	98538	7113	156694	346245	0	437182
hydroquinidine	8850297	1706771	7437006	4978548	1892599	807818	4812608	54326	1504334	5758414	9133365	926143	3739656	1069593	425389	1300525	5213268	666951	848581	3298300	1016957	1191025	1393725	892056	3655743	3386207	1148704	2929026	12944668	3713460
Hypotaurine	7407802	3237516	8698228	24264878	6461263	1527608	2233577	1248373	6408846	6871588	3265085	10008793	8208048	17284070	17677906	4749128	2849546	2325710	2477544	1297186	6211871	10333559	8286132	2224498	4666349	360223	19421052	909498	0	4717992
Hypoxanthine	89444824	96685960	120734672	125429072	103161160	95269984	111613504	47260824	107283016	114599088	96670744	75715392	104258680	97765040	111815000	84738816	97148952	46725480	43285276	79427192	20806324	115974400	123522048	107098392	117050752	17301674	94557312	92060280	2521345	117939344
Icariside I	2881675	1372052	177407	352737	158003	17043	256748	0	215991	434587	480606	203485	657616	1935148	5070573	790071	4929888	3078680	507822	1023920	779516	1402943	4038090	493073	660218	410866	534421	768963	1369376	5467968
ilicic acid	83898	9548	18846	144741	0	0	91343	0	0	116722	0	404	52128	0	495	0	28566	0	0	0	406	180794	0	0	54304	134548	0	0	423629	0
INDOLE	2395069	3788718	2684398	967952	2601918	3072514	3066569	753218	5189394	4333489	318584	3911037	3252933	403084	851954	581873	5373607	2048570	4422462	3042702	2646768	4563840	2543210	4396530	2443702	8297068	2939224	341026	1567041	4958422
isofraxidin	189	251389	400309	1417682	14275	32338	53308	2481	8308	10450	29400	3342	61492	9410	26761	42606	39335	101	3342	536	45295	0	33750	30117	322729	17107	16904	443075	1095	0
Isoleucylglutamate	437990	389035	81954	364555	335742	278373	349811	27197	86900	337165	335992	333190	108926	313169	632384	784020	641191	419412	263614	256447	315609	1656150	261106	230223	284450	3028391	250818	327644	2941390	183600
Isoleucylvaline	6357796	7825889	2220767	3002360	1409878	1933346	1964406	453897	2186548	1725030	1654178	1151276	1961337	2476786	2915323	2152419	2771387	1685987	1296030	1938594	1605086	2740733	1211317	1791230	1127858	2351197	662300	1407606	1841623	1204890
Koumine	269	0	78892	46415	0	0	0	0	0	0	0	12577	0	0	0	0	21941	12276	33305	31842	65182	130661	0	27444	18795	0	100770	224613	21686	230666
L-(+)-Arginine	6030346	9397358	6655176	7994540	5143030	3420124	6269711	2402993	6542006	7263750	5510992	5013300	4152588	5484544	9247698	5459230	12328569	5018977	4719952	6829100	4226873	7343218	5523302	4625488	5673884	12372808	5842994	6762806	11947502	6034574
Lancerin	688811	1262986	923331	702344	924857	456139	666540	186392	545448	954524	1109324	970195	928048	1626610	1777100	1168151	2018345	1244152	1405424	1654646	898867	1082902	1024212	536732	861147	1036878	764467	775574	2922070	1184295
L-beta-Homolysine	4015989	6718744	3969323	5226756	2241215	589632	2869252	336550	2305160	2604177	2249902	1607056	3029600	2567962	5673034	3454789	10154504	2263238	1507275	2604204	2438884	9087220	2074012	1810943	1684822	3405298	1893348	2409866	3044782	2547919
L-beta-Homolysine_2	1289180	3547396	1657673	3488348	1160854	107679	469934	20288	562911	1145685	744727	1488316	1244598	1925375	3986787	1642210	6746184	734841	576130	1930776	540056	1636074	703241	716147	449462	372832	714021	918521	64231	956818
L-beta-Homolysine_3	3394891	4733118	3615827	6625944	2782802	9034225	8835495	933006	12632177	3813843	7054408	3693192	10561021	3612708	7373672	11524992	14011702	5894924	5322943	7901210	4745030	17804624	4648382	3200236	8016512	13146566	3477003	4196228	12047400	4317774
L-Carnitine	48704	0	0	0	0	0	0	0	0	0	0	3287	3026	0	2736	56672	0	5829	0	0	0	0	0	0	51740	480921	0	0	2501449	104361
LID_265.1546_9.2	0	28366	0	0	0	0	0	0	0	438068	0	21413	241417	412218	660851	0	64840	0	0	0	0	0	0	0	0	0	0	25957	2129387	83404
Lobaric Acid	0	44149	0	92923	0	0	0	0	0	0	0	0	0	0	0	31209	127480	0	0	0	0	0	0	0	0	0	0	0	0	0
LPC 18	647864	878925	653281	787007	671823	11719	541780	4700	917187	532212	69912	197640	178209	272237	210266	103475	237521	186051	156747	188054	339047	155275	299866	936410	434454	806208	1186395	292741	857152	237678
L-Threonine	2281409	2431187	1874482	2828347	1528565	537270	1779970	447843	2479390	2097791	2714710	2303315	2200150	1807564	4189364	3600463	5778156	3767389	2124032	2984569	2207068	5257349	3470705	1687784	1563706	7505049	2752283	2300257	5851712	2185868
L-Tyrosine	1384310	6477084	1850221	4511478	854958	922535	112917	0	519493	783434	2190420	148421	574325	44938	223171	1223903	501558	287891	36092	48023	795614	2644690	395818	480738	850295	233084	1021880	1047897	0	139937
Maleamic acid	1772644	2069940	1198908	1224556	1082821	540591	1330134	326161	1496577	1236978	1361249	1349090	1960276	1496782	2513446	2101706	3874295	1800685	1057438	1431278	1591547	3294412	1497966	930993	1072316	3728093	1252072	1824874	1250728	1360934
Maltol	40340956	44157664	44362744	68264360	28343084	68397232	58246496	15215991	64240580	52680944	52759228	30934374	59160500	38897860	54979552	45789376	69260824	31468552	20207216	33334062	25261044	68059096	28236288	25728700	51772276	18502090	18282646	27515892	2284686	30704340
Meprobamate	443477	789979	1055527	2320542	1255362	119734	257285	75270	184594	145482	1030542	342744	160883	255322	294848	327929	110192	320293	59743	265681	256659	468535	32645	198383	451468	5495861	196875	0	257169	154994
Meprobamate_2	64578	563165	139043	751132	359686	0	268454	25674	359978	123222	980908	236877	470630	106948	110487	198490	362264	1415766	38087	589382	205847	775658	0	140993	374716	19950070	754574	79124	768754	0
Meprobamate_3	9992901	16408039	4328500	13256585	5583167	600794	787098	737537	1004432	1557369	1540672	1224786	521289	1113221	1632425	4593982	808439	588470	638772	1852671	3726234	7897229	1409748	4122250	1359826	248691	437141	329660	215158	889948
Methamphetamine	204421	783979	348253	360354	389718	262384	217214	0	183134	338617	762724	0	153076	0	0	114815	129672	465298	0	0	273631	318829	141315	661739	553765	0	749096	458724	118030	350413
Methazolamide	229859	47972	0	30501	0	0	0	0	164305	26124	234663	233668	289006	149925	296243	237763	709590	123770	369660	263918	0	28359	57391	0	0	0	0	28449	0	53441
Methylecgonine	4255	76816	11397	24273	528	111295	469	0	4169	19543	6843	2781	13817	24047	337795	71182	2228729	43593	8207	22402	10848	821271	32243	0	64615	0	5972	26022	0	112801
Mevalonic Acid Lactone	841674	854540	3482509	10682383	7178543	1565152	6016984	1166778	4739859	11186477	1224240	236498	895887	1408084	1316616	9107181	11237225	5836370	5584037	3057785	756613	5935346	1166956	704414	11074429	146772	7140712	5669502	811673	3916221
Mevalonic Acid Lactone_2	601834	1974322	17960458	60052356	36036340	6809593	34781248	6258744	28088990	68898424	736086	40990	496758	6298928	5540196	9107181	1948755	1169336	5584037	818814	388267	5935346	825127	419533	11074429	16938	7140712	7135932	677050	2236554
MLS000028635-01!BRETYLIUM TOSYLATE	0	0	0	98892	0	1704082	1179704	111722	1763638	130623	188542	0	916295	0	0	0	0	54962	0	0	0	743955	0	0	1256791	627431	0	0	0	47235
MLS000575022-01!	3582438	4301915	118308	1207671	1406000	5138	0	0	0	733072	0	916067	0	91213	122775	1043807	1184671	0	92323	503549	0	0	1113792	2822816	0	0	1061406	0	0	0
MLS000584128-01!	2110596	2233090	1745521	2102964	1288778	1753131	1593042	416818	1524180	2052186	1837734	1623639	1872051	1523022	1643539	1644360	2305395	1428366	1300543	1895911	1286480	1120516	2407622	2353062	2296313	2269001	2171440	2540826	3015999	2741658
MLS001030267-01!3-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]pyridine	6641734	7326101	4919537	8501359	5286984	4898845	4741592	1702913	4024368	4562477	4709698	5398271	7434194	6427812	9752498	5672452	13046569	6363796	4694576	6768135	4946380	6615722	8814086	5678765	3655944	5538979	6225372	6389466	5138876	6382780
MLS001049031-01!N-(4-bromophenyl)-2,2-diphenylacetamide	1404092	1923592	612509	2077414	66497	1217527	1046232	0	499743	731261	372879	213555	768309	1033757	1151618	1902497	1213142	93307	54279	279442	118972	790851	583550	702038	395179	33756	181393	245360	0	43653
MLS001055349-01!80-08-0	810578	1283673	742942	1012043	551860	770118	583786	0	660355	617356	1286721	981661	1001750	1052024	1670971	1825842	3421321	1518213	930376	1395478	943127	1564877	664878	462723	678908	1012211	512987	971371	955275	1308792
MLS001056774-01!S(?)-Pindolol	1264118	663161	1166532	980291	198405	399260	1550768	0	380667	1677057	636	0	144354	98467	45932	113498	527846	32239	0	0	114002	1392232	0	701636	509338	545954	507158	0	804562	81199
MLS001074893-01!SU 9516	1359858	2129667	789515	2254148	327181	1239125	963358	32815	423039	850711	472756	354461	927347	917619	1063398	2313260	1295805	266970	269805	421814	306876	966642	969551	1146709	561416	350491	243323	520580	59916	248530
MLS001077325-01!	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2111955	0	0	0	0	0	0	0	0	0	0	0	0	0
MLS001077357-01!6-ETHOXY-2-BENZOTHIAZOLESULFONAMIDE	17299	2236	1761	38357	1631	0	31612	0	12835	34649	54139	22013	45136	29595	97332	166924	1899975	48694	6088	13958	47294	1132117	5695	31824	61608	0	0	98676	0	211161
MLS001148453-01!	564623	1321193	770311	1064922	763460	144699	329876	25630	331668	472643	607164	425952	429962	470665	1183006	1088377	1380229	479355	356917	654376	512367	4174711	466469	396789	646960	286438	216275	393489	478770	534275
MLS001201824-01!1-(6-Methoxy-benzothiazol-2-yl)-3-phenyl-urea	222209	274477	300105	450976	238396	19963	246262	26362	64340	119112	135996	82135	91706	154724	302620	142435	219363	14976	92911	81881	97809	223942	109256	63397	31924	0	173358	25376	0	42901
MLS001333179-01!N,N-Diethyl-3-methylbenzamide134-62-3	35988	179287	0	151115	351	145367	0	2725	45	0	77356	3623	210640	54959	260659	1762	127145	1793	0	519	0	290499	0	0	36756	204	0	0	155539	898
MLS001335964-01!Enoximone77671-31-9	141403	468898	266855	857018	181284	205347	345594	0	310575	370548	406446	143057	370161	210718	661702	354818	1013886	71739	46944	190558	0	724045	0	48546	383471	325982	72295	234347	37234	234733
MLS002153855-01!Norcyclobenzaprine303-50-4	553543	1040149	1013366	1386596	814652	282993	770464	155111	534075	1131649	486679	405100	486162	660736	1468217	1102038	2985502	927311	421654	881867	697560	1624783	779700	905800	614400	388115	681134	1158599	637551	1240476
MLS002153907-01!Cinchonine118-10-5	0	232671	0	675227	481709	161265	46944	0	0	0	309608	218858	148644	805343	117804	0	1336681	827517	215417	50237	205807	511118	0	0	125309	386355	0	497323	1356335	523421
MLS002154189-01!Homatropine hydrobromide (R,S)51-56-9	463943	1018682	503522	1132410	396186	199317	317375	346253	414310	262142	1038844	2004570	960261	1771216	4054867	2310680	14914901	2266027	4141014	3298296	10795	2850606	26296	342228	598793	9911645	616334	1375800	7737448	2191954
MLS002154189-01!Homatropine hydrobromide (R,S)51-56-9_2	0	27919	0	274942	949	0	102075	8954	29557	30774	27803	132629	100446	0	166315	219966	600066	112042	9253	76202	0	268699	324249	0	137	478460	36935	400	38801	3570
MLS002667916-01!	2289842	4164578	3179465	1962393	3777943	1934450	1617290	2382498	6303114	1415028	1206059	4620020	1311594	1138621	1753984	1957400	696737	1260226	3282938	1371472	1752835	4429436	4640188	1031132	1625200	12648502	2664066	1594292	5425241	2642642
MMV002816	134523	237476	306040	215831	737606	383287	615796	103929	1718704	1170669	2945995	663063	2243563	104045	763540	331593	4005529	4488248	1219065	1466084	1848293	2307756	628630	302819	3139923	813478	660557	999610	207268	5440194
MMV676512	306862	621212	330388	704741	211275	646483	412180	191057	854536	466108	1405137	673886	1149429	755037	1040985	1591093	5217841	2179174	1587372	1628907	1189194	1786590	1254222	365918	1186756	3558935	335320	1037126	6155790	1533894
MMV687762	7360	0	67729	2236801	2305859	41361	116011	751679	107848	1122434	94427	41227	158412	15225	896999	448912	182355	44371	4697	0	158855	354378	17367	58506	797284	0	77804	27706	0	239157
Muramic acid	1127239	2848168	431769	738557	356137	253518	283866	84500	331447	428982	327865	306014	460123	406318	618047	933472	1343338	537133	313868	499160	466326	1172615	563817	565187	364866	368219	330186	380374	273719	350995
Mycosporine serinol	3489784	7654980	2163734	10225058	680062	4076087	4007034	86116	2301516	1868273	2698506	2243754	3440241	5484426	11800924	2532074	15574127	1762313	1766366	2661088	1537028	7908489	2304542	775338	1854945	318639	115848	2341596	11698	3372396
N6-Acetyl-L-lysine	1345995	2219169	1369645	2589658	742351	523006	773859	372049	818718	949644	1200397	1244176	1137769	673407	761449	1766239	1067638	747618	444171	663396	1527280	1456172	1118059	1088888	660372	3110598	636208	1167415	583366	769828
N8-Acetylspermidine	21307606	10188928	3989142	30908022	16763064	12137733	9985435	2036109	4071167	2818957	47856280	8424847	9531025	81694408	27488662	10201492	18431832	8410347	11905060	16430250	7970284	16044536	9741272	30322816	9179084	2550636	7067060	6957208	26632856	10577984
N-Acetyl-Asp-Glu	198339	179682	130137	779651	43945	1324472	707037	105074	784024	395414	331209	54047	546615	215	102642	0	32251	233890	85169	65805	138119	969727	0	164177	631509	1243965	37464	144472	161795	367473
N-Acetylglucosamine	0	574613	26252	181570	49611	0	0	0	0	0	60893	0	0	45278	102595	12269	1643062	41560	0	26885	978	327664	18969	58633	1042	257969	42118	0	251450	5054
N-Acetylmuramic Acid	25672	222744	29530	500651	161654	228006	393448	0	477929	0	578551	73839	418114	0	329613	162096	848965	619223	94372	552949	0	2201928	0	0	419693	238712	232827	37699	0	298243
NCGC00160221-01!1,2,3,4-Tetrahydro-6-Methoxy-1-oxo-beta-carboline	425803	2671063	6835992	270605	24545	29484	1414485	20483	138306	5110508	392304	33354	286146	653803	7816246	104389	8308056	120052	486453	2085768	2397383	9458704	5637844	79774	267496	2085211	255413	5121058	45473944	9011312
NCGC00160263-01!2-(3-Methyl-5-oxo-2,5-dihydro-furan-2-ylmethyl)-quinoline	2991290	1537936	3761399	2175694	2072467	14594047	5586929	3599846	2706401	2836282	3111729	12048816	1612746	2918061	2930406	1313314	5417300	9827642	5577204	6945476	5422754	13206068	2824382	9017127	4148067	2571512	10291021	13235834	1558974	3089045
NCGC00168884-02!2,6-dihydroxyanthracene-9,10-dione	1388839	1486688	1327642	2177610	808494	1113781	907452	542113	1292060	1256662	1595256	1219699	1673106	1187164	1861500	1743064	2192093	1479413	1128662	1402790	1560127	1979469	1201142	1194655	1396824	1493865	974692	1696688	1322504	1307344
NCGC00347619-02!	4564376	3393366	3222659	5930004	2672362	5844750	4535110	1088164	4940152	4492000	3019524	2908252	5908514	3743528	4329022	2521307	5349456	3160119	1982068	3100020	2172866	4481226	6047742	3734251	2740445	3200714	3196162	3248522	1744770	2203065
NCGC00347769-02![2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate	0	0	0	673	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2213796	0	0	126513	0
NCGC00380130-01_C15H26O4_1,2-Naphthalenedimethanol, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-5,5,8a-trimethyl-	30550	760235	481386	568444	253694	135722	1949	38468	190545	32685	319506	0	147069	238168	468433	584290	550054	167113	263201	174077	224182	520060	43060	177191	261053	51860	136833	19077	0	88265
NCGC00380226-01!3-methoxy-4-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]benzoic acid	42145	0	0	380080	0	494834	732576	117648	1146538	618489	751399	0	1701264	137663	0	0	0	646032	22998	35465	0	1358231	0	0	1087061	550649	39894	125582	0	302790
NCGC00380284-01!N-(5-acetamidopentyl)acetamide	1971183	3860562	1895011	3072194	1988593	2445267	1809211	433038	3109886	2546418	1918827	1556450	1936868	1936383	2792742	2720990	1400751	1766375	1506269	1633509	3121697	3429250	874955	1694948	1890635	4977201	2148688	2525320	7452994	3228682
NCGC00380424-01_C10H9NO4_1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-8-oxo-	1033621	3429267	1260508	2475834	958053	290821	0	0	66716	341057	937662	71986	440757	346503	1219499	702169	536791	91967	324753	0	81887	2596098	0	1359605	1393360	280689	2078775	2153692	0	369774
NCGC00380424-01_C10H9NO4_1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-8-oxo-_2	563202	295158	387126	281987	63992	459082	648113	0	444794	708603	146253	0	279724	711038	869569	177046	1054102	71620	550186	132087	39367	359924	347121	0	346117	0	0	558857	0	766390
NCGC00380504-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one	0	0	0	0	0	0	0	0	0	0	0	0	0	0	30713	0	83014	0	0	0	0	0	0	0	0	0	0	0	0	0
NCGC00381167-01!(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide	82860152	145886080	77770240	132374816	56438488	30925728	34138120	14548849	41682644	63871148	92882808	60083280	59649944	62042276	108436616	78172592	175635392	64302684	38893992	50670944	52455428	98018224	76462968	62390952	45006368	16484436	44550348	60607472	4846943	48984824
NCGC00381178-01!3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid	1466035	2057802	1853755	3164940	552788	5538290	3217127	327087	3153380	1629414	2443851	1147438	2120962	1270552	1546800	1907872	2849930	1309363	810910	1375888	1120737	2940430	728671	991208	3659311	4355566	896548	967165	359398	1224517
NCGC00381248-01!4-oxododecanedioic acid	10016932	12946702	12743197	14627472	8432349	864518	10591300	123403	1639990	11935763	12247138	846017	10910617	8813181	15910892	15944557	4330368	9889613	1148946	10747928	8646239	4910062	11174778	2184995	8383319	3647524	1758001	9609217	4599803	12130501
NCGC00384935-01!2,2-dimethyl-1,3-dihydroquinazolin-4-one	3589	3381	133320	74634	0	0	35891	0	0	3393	0	51848	79604	0	0	292392	13358751	212910	211970	1653256	456244	1537242	1678706	1096041	589791	12346	1638404	2367415	0	1539876
NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside	128282	186293	173334	462626	107896	0	24217	0	0	0	191820	152597	153148	168997	447061	344186	1148991	172239	184319	281390	91963	202488	40101	73461	26296	0	0	33597	0	85009
NCGC00385231-01_C26H44O8_{(1S,2R,4aS,5R,8aS)-2-Hydroxy-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenyl}methyl beta-D-threo-hexopyranoside	854944	1159269	1103571	986544	669679	545178	1119218	613001	555418	771017	702635	1193399	789232	733652	1368666	720495	3621003	1180329	985637	851115	1962671	1284794	665650	703560	1298826	1059918	1063658	794394	1643111	1157210
NCGC00385365-01_C11H16O3_2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-6-hydroxy-4,4,7a-trimethyl-, (6S,7aR)-	328221	800317	319450	1712707	690776	402845	454577	0	363759	268322	469063	430820	517156	430742	581381	544220	1299976	394975	254589	443179	651274	1405547	359366	359256	680723	1312486	473581	355801	800909	781919
N-Cyclohexylformamide	5102114	24075022	4666841	6752496	2237646	3925027	1341134	1142215	1182815	2298636	2346423	10653395	3039705	13436733	66929784	6288815	55452420	3261793	2194241	19312666	2491024	9170960	5432589	7835590	2014823	1584955	2545968	5319456	45921076	18262202
N-Cyclohexylformamide_2	41098496	96266056	27762958	35529212	13829812	3925027	6955962	4932303	7493486	18186048	11806214	86087464	19041004	80113312	66929784	30477532	12883353	17153948	18064422	86830768	15294420	9170960	28922032	68640744	13201164	12094721	17499446	25126320	218385776	18262202
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	11760	209945	110644	0	27437	0	443245	0	25897	0	38480	664	248594	3192	0	0	489307	15064	0	68301	69057	0	302920	15242	250341	0	40113	3478	0	0
N-Fructosyl isoleucine	447364	996910	185458	358505	0	950715	31927	117672	71288	122832	96596	193000	128864	2603	121090	29126	186020	22981	25269	92747	216750	306987	77523	22301	28536	102404	126516	0	245388	29905
N-Isovalerylglycine	371192	782770	300667	539009	242641	0	102848	0	84367	282504	1180635	5797	152042	148581	427745	581570	2696453	301296	8249	87301	675146	1436568	437811	202141	207975	127466	128133	254741	19168	358655
N-Isovalerylglycine_2	4600292	6400376	314056	133287	0	0	0	0	0	444153	1291842	665122	921183	55991	2522	0	0	0	0	0	670	63602	803397	2346094	56719	426421	0	54945	4997304	40249
N-Methylglutamic acid	330027	1956598	811344	808006	451368	130884	57575	30425	115644	370611	469341	3528	141596	276274	504097	1205979	1066386	708599	300252	42292	396902	966949	203973	232540	384346	4050302	864190	250919	7184978	272333
N-Methylisoleucine	679808	919271	2071402	843296	547397	167968	273568	0	94301	512148	418443	58028	1050239	260730	426478	43220	66789	157119	152508	196506	0	10159520	612323	893016	567734	1460098	436256	179666	8824660	523291
N-Methylisoleucine_2	4300422	3475597	9941675	23411340	17433552	5515792	5590099	1250159	6176578	8257238	4995152	11679668	11278414	4308178	9796096	8166020	9543148	6567310	3836212	6478625	5921566	5220863	4827740	5998974	7039444	1299192	13098350	9305769	1149637	11797866
N-Methylisoleucine_3	27414	209517	458283	2071413	327270	20688	194264	1404	181914	291634	106295	231070	335870	42690	731567	451340	5400458	127241	19169	308351	209532	409758	187012	51287	116086	0	297623	500175	2350	1286104
N-Methylthreonine	0	0	122366	414396	45587	0	37828	0	48479	145119	127475	0	9735	0	0	0	0	0	72722	0	67188	0	0	64252	0	1334401	85418	0	0	0
Nornicotine	503301	2668961	1123996	1548417	1523108	97295	0	0	937887	884149	1523339	414157	487508	92020	631047	103025	707605	1208448	260380	1232181	1556251	1745106	101421	219436	472319	2252056	992757	1954727	1614202	663490
O-Phosphocolamine	155565264	151844368	104416480	203870048	102080336	29100038	69159032	22972802	79296920	97939752	123759992	171080688	183779824	224033264	325592288	238232768	552131264	232154944	165384576	240243520	172208192	163291600	184252624	107523160	91270384	54563608	114233120	154316512	17857936	181005904
O-Succinylhomoserine	2889904	598645	805115	677665	1223530	1241490	551529	89225	3251868	1414470	2066871	642118	465772	218662	157675	947892	200593	1091962	597695	635023	2931268	1314987	723580	2681520	338808	35998992	5033664	822849	6966820	2738829
Ozagrel	1561218	1645969	374972	929296	149349	228541	0	0	0	58584	452281	3879	499391	1136032	330367	226059	354775	19564	114796	58461	327026	586785	42160	1694984	191723	54057	72136	192212	245817	316901
Panthenol	0	125902	0	272814	128093	0	155287	0	995	402698	0	0	0	0	0	0	190776	0	34291	6271	0	0	0	0	0	1825225	0	0	0	116122
Pantothenic acid	235224	1880740	212371	504117	8031	242215	303545	271	263149	155606	502339	279778	260566	20358	239340	172720	452613	1672	9432	113944	72796	438076	0	538449	119188	22574	0	123672	67525	188934
Patchouli alcohol	2450329	141562144	64860976	158753776	2105890	0	5261315	0	343122	56166752	113445704	105966	4327488	5470274	129832848	2836599	218169312	3387060	234985	63843952	1344126	105774680	121994536	261733	28675442	11350032	3355554	56876156	206671552	69913048
Perseitol	366834	830525	506744	3167978	588751	1074593	1621926	326802	2693619	646774	1398627	159436	642250	216938	958033	453527	466981	160165	328922	349584	41904	8050733	0	241667	1933703	1613470	808039	128275	376457	620390
Perseitol_2	114092	378603	325954	402053	255049	158335	576728	221684	453250	326198	450231	119742	297865	241943	500606	34236	172876	88723	79832	116618	8466	1882552	0	145455	185491	420229	122132	178728	105489	247031
Pesticide1_Dimethoate_C5H12NO3PS2_Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester	0	537069	0	98168	0	0	5845	0	0	0	0	0	0	0	4121780	0	9397132	0	0	0	0	7860245	0	0	0	0	0	74578	0	95138
Pesticide9_Propamocarb_C9H20N2O2_Propyl [3-(dimethylamino)propyl]carbamate	680982	1121908	462934	641140	808708	20849	1364290	0	582630	567803	990174	32542	1216642	437912	566847	386486	1271610	723152	392309	397223	736684	886324	943386	219792	812097	731400	409001	791363	723862	635500
PHENYLHYDRAZINE	190406	1049412	297244	262194	363477	17398	102590	85111	138107	191788	324208	87735	254581	172773	282475	136942	92098	84365	260056	272031	319779	2555706	50941	419025	371015	51965	8558	222955	233965	771256
Phloretin	1324314	1896224	1285414	2585750	370301	2280104	1173904	132829	1954183	2272597	820497	323088	2576230	1858886	2619352	644490	396509	457220	36936	338521	1399690	5773158	2790037	2450741	1839880	0	2143342	1814894	0	1704922
Phomalone	58115	1231820	369735	591297	153308	117444	52639	0	17395	49547	396176	0	62005	92295	371008	433267	336235	114272	84632	0	238549	599648	0	109061	160347	45542	228943	259819	1100	23816
Phosphonoacetic acid	1182844	1897489	1922995	2958538	1631336	4042592	3155590	352840	3215275	1638492	2994256	1381310	2867603	1561133	1760936	1863448	2861761	1144844	752136	300833	1573117	3504566	1369182	1085835	3516678	2205939	1121232	1133559	759825	1851418
Phosphonoacetic acid_2	235302	273941	505938	351309	92539	194181	429435	212757	529909	476135	344870	232004	339642	355303	372076	382585	1060882	222821	199933	188677	256654	6098655	331729	161036	301523	396263	355067	862902	372534	979478
Podofilox	42589	34853	0	57176	51850	928611	888900	0	453921	200392	193371	0	725207	0	0	86971	0	0	0	0	0	617533	0	63950	457289	507449	0	0	0	92558
Proline betaine	1174844	1398062	1473258	6247030	1299127	903715	3117472	44965	907984	9710388	1203882	482560	1690836	1319803	1673999	1830736	24526638	1164197	1650790	1041134	3408804	1992590	3055076	1012519	1554197	933715	585228	1276145	15038547	5636422
Pterine	474774	201746	2286	25323	133014	157104	110568	0	36192	139028	0	106114	5659	98310	155416	0	41556	0	0	0	2057	75088	370220	585971	154964	0	115198	2124	0	182691
PUTRESCINE DIHYDROCHLORIDE	677797	593200	779989	1084364	475914	792939	1046526	152834	887922	832744	1443444	813153	1213647	1135129	1435346	1324416	2206941	1000988	722856	1025349	761288	1316290	1708170	605134	894836	2324499	888051	965111	1045014	868699
Pyridoxal	2405554	12292215	7607876	4568069	2256209	450594	2910782	12318	1685566	2949620	9173355	757992	2837848	2640062	13196208	3436862	7334330	2621260	1211390	3190254	2136898	17185942	8761199	2027242	3041477	2282808	2079646	3246988	6598866	1547475
Pyridoxal_2	753033	348986	174756	158337	82965	0	0	0	0	101550	0	0	41772	517093	822589	279820	2721715	41006	456889	0	0	61552	0	899319	461985	945776	402574	866480	3317493	642945
PYRIDOXINE	1167602	2808686	398076	841624	381972	367711	927305	238122	677994	293050	469837	197824	652168	182606	439065	552121	767863	256001	174665	428087	850638	5835700	590892	696359	539265	1142877	403292	330208	329797	1396725
Quisqualic acid	0	0	0	0	0	0	0	0	0	0	0	7587526	0	0	0	0	0	0	0	0	0	0	0	0	4360	0	0	0	0	0
R-3-Amino-5-(methylthio)pentanoic acid	1009643	1520215	908991	1386289	452655	382015	817153	0	685034	352368	1044740	456160	1384033	543718	1680132	880707	2004251	377805	298193	407255	1393678	4565036	16744233	399768	1498644	357757	370888	366848	414588	484346
Rutilantinone	0	24077	49199	0	0	0	0	0	0	0	32208	32642	39761	19308	114981	0	94358	26029	0	118133	66250	105433	0	0	60460	44568	32406	41560	51375	140098
Salicin	2090304	165847	389973	353771	0	261377	971366	0	557037	1006128	193481	213588	554317	936041	998173	801336	1304422	144789	336189	226299	64114	568103	832237	0	303058	4850	0	550177	554	971220
S-Carboxymethylcysteine	69877	4398650	31538	3933658	796355	49872600	3494456	5042286	7415958	28620	1288836	2611060	1366195	404766	1130590	1693616	80292	479858	109441	238478	890411	689042	236068	1054768	1414724	854436	1547136	33951	0	230724
S-Lactoylglutathione	120942	350162	393474	524632	294620	78568	89344	0	128737	126695	28359	93285	0	0	181698	0	101161	96813	51523	152852	38458	246464	0	247113	512700	0	170976	69707	0	0
Specioside	210317	309897	47727	301932	175972	16218	249800	0	255293	336571	472388	93112	530367	653406	2691229	987573	8976070	1169147	679383	1187106	599158	985638	943303	403391	667650	297774	677842	674205	914980	2187387
Spermidine	29077288	10331872	13067666	10178897	7665038	3501545	1583663	3817633	600843	1110856	19943120	13631920	23681408	33703352	8226128	83835032	78051544	27034904	13768885	18977106	8013416	10847467	5686562	4865692	5045217	17051310	7434091	14864166	53826176	27515510
Spermidine_2	3551825	29442704	4991274	6741464	17147756	5338372	8844088	5183659	606874	2242434	9547775	9425569	16188099	8414464	11706151	17764346	68972608	5888285	7626904	14526431	11930430	54095400	19446470	18987940	3915776	3845102	3325156	8177708	6077797	58674908
suberosin	0	157852	7881	9763	4089	0	1857	0	0	0	0	0	0	5661	108740	7903	87754	0	4496	0	0	0	0	1820	0	0	0	5881	2620	0
Taurine	11569562	15173841	7029352	16406229	4120161	10867898	9930893	2261201	6613243	7157367	5581650	4484106	7959298	8999696	10536065	15914964	10850170	3480499	3505372	4549115	3847143	7803926	7161325	8073102	5644994	2969498	4066983	4407522	2019681	3623188
Taurine_2	11569562	15173841	7029352	16406229	4120161	10867899	9930893	2261201	6353072	7157367	5581650	4484106	7959217	8895165	10536066	16407454	11349304	3413019	3460760	4549174	3847143	7803926	7161325	7406003	5510180	2969498	4083094	4154062	2019681	3558526
Taurine_3	2115438	759827	1453779	1257024	1911426	2968703	1811693	827123	2663698	2246244	1864636	2423310	2364142	2831993	5567042	2031849	6701462	2652274	1939764	1523519	2561456	6281339	1286084	2669439	1937436	1526664	1592626	1776077	829443	443451
Taurine_4	26652056	25935834	27047496	28528986	21958700	24034492	27452802	15093852	26115856	27056486	27882606	27023804	27548160	12233914	28256024	28865928	72192608	27624336	24061296	28912388	27985768	12766610	15936255	28840276	30680684	25550372	25428800	5387587	27392568	27945126
Temazepam	269394	533281	0	670076	0	269296	145562	0	0	0	0	0	0	97297	240711	402999	31688	0	0	0	0	30569	0	0	0	0	0	0	0	0
terrein	66989	1036	0	236	0	0	0	0	0	0	52337	36168	0	1218	0	0	0	0	43841	0	0	6340	87653	52897	0	4372060	0	0	2630244	0
terrein_2	0	1804288	0	184955	0	0	9175	0	0	0	248633	0	51826	0	119718	47282	0	48831	0	0	0	0	0	45806	0	1025346	0	0	201565	0
Topiramate	0	0	0	556270	0	0	0	0	0	0	289245	0	0	0	0	0	51971	0	0	0	40910	111392	0	0	0	79040	0	0	0	0
trans-p-Hydroxycinnamic acid	202952656	245763040	119852136	258049952	74989584	180691472	162367760	41667028	103627568	125899968	83450872	75290168	121685072	138589280	162759264	247720080	161056832	57651036	58440432	77059584	64973732	124600928	120519424	122697016	95427600	53790468	69498128	69793400	38470132	60226228
trans-p-Hydroxycinnamic acid_2	202660304	245639392	119844744	257177408	74999912	180635776	162316944	41680628	103636976	126286560	83454808	75297664	121685072	138586720	162759280	247724528	161056832	57651036	58444644	77057112	64973736	124600928	120519416	122697016	95419464	53804156	70043552	69803600	38470132	60226228
Trehalose	0	0	0	0	647567	119478	168984	0	60255	88149	42	0	47743	0	0	1948	1694955	1353115	128994	503353	0	0	0	342412	0	228238	120113	98452	960543	227811
Triethanolamine	973981	1593094	1207122	1396912	1419871	990836	1035961	163942	904485	759718	865319	582653	1300769	1198019	1580498	1198091	3504357	1176684	1021155	1495020	784119	1011073	802405	879511	430144	304882	2652116	1173860	599444	910342
Triethanolamine_2	859465	843096	559592	723971	515833	452646	1079439	208955	374695	544552	464045	710278	386506	428805	837447	512148	4118630	384348	341120	367662	353168	1071587	388937	282677	456255	85529	198708	473088	279313	537746
Uracil	1193918	1141109	932740	1975226	320444	150354	344985	0	0	261463	1574815	772874	1184224	1007058	1916228	846438	4527138	1330824	352426	1456818	796439	1099222	3004908	1298676	1026289	4863087	1337680	1191299	14735370	2424208
Ureidoglutaric acid	919223	1262632	865433	1296692	559114	535781	751950	273122	770583	585732	946702	786632	1022727	900258	1653761	1374692	2251870	1210895	556384	728536	908885	1306464	786080	554651	943508	1612058	587688	761122	1010213	984760
Uridine 5'-monophosphate	1642715	946417	308357	10497698	2480135	134382	222816	0	263627	104945	4394679	1325065	534718	554279	1898534	139730	508033	1034547	1170877	613570	3666128	4592253	2355125	2116408	1406423	806096	3113961	1814124	704987	2423937
Uridine-5-diphosphoacetylgalactosamine	36370	0	0	53424	18149	145160	0	0	0	0	226766	341682	84154	225798	228890	32399	498454	1150305	532644	916292	575590	227303	493778	86634	374557	0	233896	300104	0	422704
Urocanic acid	13454599	15839601	9187395	9918643	7638872	10516678	13957690	7503244	13900145	8324125	26119410	11108250	9859838	12207095	40476872	8567051	14214734	16332013	19569254	13857748	9337656	704289152	33363222	8828691	58427388	27887710	8547106	9718579	14897571	28221186
valeramide	8709848	14564809	8346860	12213078	8284128	3500672	20969212	2617536	3454932	10073105	3238326	3761942	3916468	5013740	32615546	3439086	48577708	6672058	3601481	4328943	10629319	18389616	8298132	3288574	13758977	42322612	4304664	5575117	641395648	11401516
valeramide_2	28588242	34001872	19801134	31382330	24888934	5996942	11130986	1631596	7815104	27594996	1779834	9250638	8318602	15853933	4962486	5697483	16745645	1160676	8081534	9112008	5464937	2459420	28098454	7845984	4409761	150816672	11329123	13862507	459723840	28847360
valeramide_3	19770158	105247664	19826476	77749560	52135024	12083518	55103836	3338888	20618206	12955763	33732188	55477156	43748496	14232878	224550	21551098	0	20745986	8329242	46732580	24109272	556128	31271512	37879224	20156530	544612416	73408640	14401199	127636688	27547966
valeramide_4	6699649	26458696	21001328	34012648	6899751	483054	2989952	11807333	981313	28419362	3912674	1304972	1528395	2398439	9488875	3220598	2257727	2436331	982121	8049708	1276621	5183920	23813896	731582	3309632	42915952	2948383	15070752	537337152	30589608
Villol	1064493	277504	446686	1415084	109366	3402158	1817328	147711	2555321	1877479	509886	0	1158422	538207	162269	0	248004	337965	0	0	161544	839564	803276	652684	729630	323593	216392	328453	122665	0
Vinyl Carbamate	1238608	1571664	1201009	1736525	971106	763600	1194020	421678	1377636	1004248	1235036	849904	1238354	810509	1688893	1266118	2006380	1202407	787519	1118975	875846	4186580	1263317	794351	1201100	3991942	1091851	1286941	1645146	818361
Xanthine	4833847	3016988	1904940	2287845	2332322	7432814	1629488	3368095	2713836	2898458	4335638	27393030	4231878	4440718	4028997	4051397	8399257	5809488	16676661	4843802	3226998	2617798	3618882	3939544	1837697	352773	3714130	4382588	3060	3610141
Xanthohumol	243739	476692	248698	476036	278779	86863	262100	0	61378	179872	101874	343142	224869	553187	599914	509518	1003524	214842	98590	222632	0	185800	152977	257132	36443	120389	162537	103867	170170	190586
Xanthosine	30521	207559	14186	149595	12348	0	35958	0	92647	715601	205251	16358	159819	141256	1188726	172003	4467576	261560	85180	277342	160584	404327	300997	44985	557037	138705	131434	189743	181652	205760
Xylose	641282	1039729	610227	1110337	236198	242881	676201	32983	181194	488887	475340	368229	533907	49769	764953	451045	1281263	242865	155903	279666	138614	1255409	582740	0	233530	8343	0	394175	67189	383038
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
((1S,9aR)-octahydro-1H-quinolizin-1-yl)methanamine
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide
(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
(2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one_2
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one
(2R,3R)-3,7,4'-Trihydroxy-5-methoxy-8-prenylflavanone
(2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
(3aR,3a1S,5S,5aS,10bS)-methyl 6-acetyl-3a-ethyl-2,3,3a,3a1,4,5,5a,6,11,12-decahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate
(3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate
(3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione
?-Gentiobiose
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate
[3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
1-(2-hydroxy-3-methyl)-butyl-hydrocotarnine
1,1-Dimethyl-4-phenylpiperazinium
1,2-dihydroxyheptadec-16-yn-4-yl acetate
1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol
14-deoxy-11,12-dihydroandrographolide
1-Aminocyclopropane-1-carboxylic acid
1-Benzylimidazole
1-Isothiocyanato-7-(methylsulfinyl)-heptane
1-Isothiocyanato-7-(methylsulfinyl)-heptane_2
1-Isothiocyanato-7-(methylsulfinyl)-heptane_3
1-Isothiocyanato-7-(methylsulfinyl)-heptane_4
1-Methylhistamine
1-Methylhistamine_2
2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one
2,6-Dimethoxyquinone
2,6-Dimethoxyquinone_2
2,6-Dimethoxyquinone_3
2`-Methylacetanilide
2-AMINOPHENOL
2'-Deoxycytidine
2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
2-Phenylacetamide
3,4-Dihydrocoumarin
3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid
3-Acetylindole
3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
3-hydroxy-1,2-dimethylpyridin-4(1H)-one
3-Hydroxypyridine
3-Methylhistidine
3-Methylhistidine_2
3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid
3-Ureidopropionic acid
4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid
4-(5-(3-(2-fluorophenyl)-4,8-dioxo-4,8,9,10-tetrahydropyrano[2,3-f]chromen-10-yl)furan-2-yl)benzoic acid
4-(Dimethylamino)pyridine
4,7-Phenanthroline
4-aminovaleric acid betaine
4-aminovaleric acid betaine_2
4-Guanidinobutyric acid
4H-chromen-4-one
4-hydroxy-4-(pyridin-2-yl)butan-2-one
4-Hydroxy-6-methyl-2-pyrone
4-Hydroxy-6-methyl-2-pyrone_2
4-Hydroxy-6-Methylpyran-2-One
4-Methylethcathinone
4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid
5,6-Dihydro-5-methyluracil
5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
5-Methylcytosine
5'-Methylthioadenosine
5-O-Methylgenistein
6,4'-Dihydroxyflavone
7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one
7,8-dimethoxy-benzo[d][1,2]oxazin-1-one
7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
7-hydroxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one_2
9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
Acetylcarnitine
Acetylcitrulline
Aconine
Aconitic Acid
ADRENALINE BITARTRATE
Alanine
Allantoin
alpha-Methylene-gamma-butyrolactone
Anabasine Hydrochloride
Angelicin
Aniline
Apotoxicarol
arborinine
beta-D-Fructose 1,6-bisphosphate
Bracteatin
Butanoic acid
Butylamine
C11H20N2O5S2
C15H22N2O7S
Cafestol
Caffeic Acid
Caffeoylcholine
Carbocysteine
Cephalexin - Dark Web Drugs
Choline
Chrysanthemic Acid
Chrysin
Chrysin_2
Chrysin_3
COTININE
Coumaroyl putrescin
Coumaroyl putrescin_2
Creatinine
Creatinine_2
Creatinine_3
curvularin
cyclopeptine
CYCLOSERINE
Cytochalasin B - CASMI2016 Category 1 - Challenge 3
Cytosine
D-(-)-quinic acid
D-(+)-Glucosamine
D-(+)-Glucosamine_2
D-(+)-Glucosamine hydrochloride
Desethyl atrazine
Difucol Hexamethyl Ether
Dihydrozeatin
Diphenylsulfoxide
Djenkolic Acid
DL-Glyceraldehyde 3-phosphate
Ecgonine
Eremantholide A
esculetin
Fenuron
flavone
Fluconazole
Flurbiprofen (Ansaid)
Galactose
gamma-Glutamylglutamine
gelsemine
gibberellic acid
Gliquidone
Glucose-1-phosphate
Glutamylglycine
Glu-Thr
Glycine
Glycylleucine
Gly-Gly-Gly
Gramine
Guanidinoacetic acid
Haematommic Acid, Ethyl Ester
Helenine
Hexamethylene??bisacetamide
HUMULENE (alpha)
hydroquinidine
Hypotaurine
Hypoxanthine
Icariside I
ilicic acid
INDOLE
isofraxidin
Isoleucylglutamate
Isoleucylvaline
Koumine
L-(+)-Arginine
Lancerin
L-beta-Homolysine
L-beta-Homolysine_2
L-beta-Homolysine_3
L-Carnitine
LID_265.1546_9.2
Lobaric Acid
LPC 18
L-Threonine
L-Tyrosine
Maleamic acid
Maltol
Meprobamate
Meprobamate_2
Meprobamate_3
Methamphetamine
Methazolamide
Methylecgonine
Mevalonic Acid Lactone
Mevalonic Acid Lactone_2
MLS000028635-01!BRETYLIUM TOSYLATE
MLS000575022-01!
MLS000584128-01!
MLS001030267-01!3-[1-(3-nitrophenyl)sulfonylpiperidin-2-yl]pyridine
MLS001049031-01!N-(4-bromophenyl)-2,2-diphenylacetamide
MLS001055349-01!80-08-0
MLS001056774-01!S(?)-Pindolol
MLS001074893-01!SU 9516
MLS001077325-01!
MLS001077357-01!6-ETHOXY-2-BENZOTHIAZOLESULFONAMIDE
MLS001148453-01!
MLS001201824-01!1-(6-Methoxy-benzothiazol-2-yl)-3-phenyl-urea
MLS001333179-01!N,N-Diethyl-3-methylbenzamide134-62-3
MLS001335964-01!Enoximone77671-31-9
MLS002153855-01!Norcyclobenzaprine303-50-4
MLS002153907-01!Cinchonine118-10-5
MLS002154189-01!Homatropine hydrobromide (R,S)51-56-9
MLS002154189-01!Homatropine hydrobromide (R,S)51-56-9_2
MLS002667916-01!
MMV002816
MMV676512
MMV687762
Muramic acid
Mycosporine serinol
N6-Acetyl-L-lysine
N8-Acetylspermidine
N-Acetyl-Asp-Glu
N-Acetylglucosamine
N-Acetylmuramic Acid
NCGC00160221-01!1,2,3,4-Tetrahydro-6-Methoxy-1-oxo-beta-carboline
NCGC00160263-01!2-(3-Methyl-5-oxo-2,5-dihydro-furan-2-ylmethyl)-quinoline
NCGC00168884-02!2,6-dihydroxyanthracene-9,10-dione
NCGC00347619-02!
NCGC00347769-02![2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate
NCGC00380130-01_C15H26O4_1,2-Naphthalenedimethanol, 1,4,4a,5,6,7,8,8a-octahydro-1,4-dihydroxy-5,5,8a-trimethyl-
NCGC00380226-01!3-methoxy-4-[2-methoxy-4-(1,2,3-trihydroxypropyl)phenoxy]benzoic acid
NCGC00380284-01!N-(5-acetamidopentyl)acetamide
NCGC00380424-01_C10H9NO4_1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-8-oxo-
NCGC00380424-01_C10H9NO4_1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-8-oxo-_2
NCGC00380504-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one
NCGC00381167-01!(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
NCGC00381178-01!3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid
NCGC00381248-01!4-oxododecanedioic acid
NCGC00384935-01!2,2-dimethyl-1,3-dihydroquinazolin-4-one
NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside
NCGC00385231-01_C26H44O8_{(1S,2R,4aS,5R,8aS)-2-Hydroxy-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenyl}methyl beta-D-threo-hexopyranoside
NCGC00385365-01_C11H16O3_2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-6-hydroxy-4,4,7a-trimethyl-, (6S,7aR)-
N-Cyclohexylformamide
N-Cyclohexylformamide_2
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE
N-Fructosyl isoleucine
N-Isovalerylglycine
N-Isovalerylglycine_2
N-Methylglutamic acid
N-Methylisoleucine
N-Methylisoleucine_2
N-Methylisoleucine_3
N-Methylthreonine
Nornicotine
O-Phosphocolamine
O-Succinylhomoserine
Ozagrel
Panthenol
Pantothenic acid
Patchouli alcohol
Perseitol
Perseitol_2
Pesticide1_Dimethoate_C5H12NO3PS2_Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester
Pesticide9_Propamocarb_C9H20N2O2_Propyl [3-(dimethylamino)propyl]carbamate
PHENYLHYDRAZINE
Phloretin
Phomalone
Phosphonoacetic acid
Phosphonoacetic acid_2
Podofilox
Proline betaine
Pterine
PUTRESCINE DIHYDROCHLORIDE
Pyridoxal
Pyridoxal_2
PYRIDOXINE
Quisqualic acid
R-3-Amino-5-(methylthio)pentanoic acid
Rutilantinone
Salicin
S-Carboxymethylcysteine
S-Lactoylglutathione
Specioside
Spermidine
Spermidine_2
suberosin
Taurine
Taurine_2
Taurine_3
Taurine_4
Temazepam
terrein
terrein_2
Topiramate
trans-p-Hydroxycinnamic acid
trans-p-Hydroxycinnamic acid_2
Trehalose
Triethanolamine
Triethanolamine_2
Uracil
Ureidoglutaric acid
Uridine 5'-monophosphate
Uridine-5-diphosphoacetylgalactosamine
Urocanic acid
valeramide
valeramide_2
valeramide_3
valeramide_4
Villol
Vinyl Carbamate
Xanthine
Xanthohumol
Xanthosine
Xylose
METABOLITES_END
#END