#METABOLOMICS WORKBENCH htian_20221003_082520 DATATRACK_ID:3486 STUDY_ID:ST002306 ANALYSIS_ID:AN003768 PROJECT_ID:PR001479
VERSION             	1
CREATED_ON             	October 7, 2022, 2:07 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics Discovery of Aryl Hydrocarbon Receptor Activating Metabolites from
PR:PROJECT_TITLE                 	the Human Microbiota
PR:PROJECT_TYPE                  	Bacteria supernatant
PR:PROJECT_SUMMARY               	The aryl hydrocarbon receptor (AhR) is a transcription factor that regulates
PR:PROJECT_SUMMARY               	gene expression upon activation by small molecules. It plays a significant role
PR:PROJECT_SUMMARY               	in the innate immune recognition of bacteria and response to exogenous molecules
PR:PROJECT_SUMMARY               	in the human host. By stimulating host immune cells with microbiota metabolites,
PR:PROJECT_SUMMARY               	the AhR signaling enables microbiota-dependent induction, training, and function
PR:PROJECT_SUMMARY               	of the host immune system. AhR is a potential target for developing therapeutics
PR:PROJECT_SUMMARY               	to treat myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS), cancer,
PR:PROJECT_SUMMARY               	and aging-related diseases. A variety of bioactive molecules can act as AhR
PR:PROJECT_SUMMARY               	agonists, including the metabolites and derivatives of indole and tryptophan.
PR:PROJECT_SUMMARY               	However, given the ligand-binding versatility of AhR, new methods are needed to
PR:PROJECT_SUMMARY               	discover novel AhR agonists. Herein, we report an analytical workflow for the
PR:PROJECT_SUMMARY               	deep discovery of AhR agonists from the secreted metabolome of bacteria. It is
PR:PROJECT_SUMMARY               	efficient to involve the activity measurement in the early stages of discovering
PR:PROJECT_SUMMARY               	new AhR ligands. Moreover, utilization of the AhR-chaperone complex in live
PR:PROJECT_SUMMARY               	cells by the AhR activity assay can mitigate the need for purifying the complex
PR:PROJECT_SUMMARY               	and allows for the deep discovery of low-concentration activators.
PR:INSTITUTE                     	University of Connecticut
PR:DEPARTMENT                    	Chemistry
PR:LABORATORY                    	Yao Lab
PR:LAST_NAME                     	Tian
PR:FIRST_NAME                    	Huidi
PR:ADDRESS                       	55 N. Eagleville Road, Unit 3060, Storrs CT 06269
PR:EMAIL                         	huidi.tian@uconn.edu
PR:PHONE                         	8606341143
PR:FUNDING_SOURCE                	NIH
#STUDY
ST:STUDY_TITLE                   	Metabolomics profiling of full extracts of bacterial culture supernatants.
ST:STUDY_TYPE                    	MS quantitative analysis
ST:STUDY_SUMMARY                 	Separate LC-MS runs of AhR-active and inactive bacterial culture supernatants
ST:STUDY_SUMMARY                 	were used to identify differentially expressed compounds in the active bacterial
ST:STUDY_SUMMARY                 	strains
ST:INSTITUTE                     	University of Connecticut
ST:DEPARTMENT                    	Chemistry
ST:LABORATORY                    	Yao Lab
ST:LAST_NAME                     	Tian
ST:FIRST_NAME                    	Huidi
ST:ADDRESS                       	55 N. Eagleville Road, Unit 3060, Storrs CT 06269
ST:EMAIL                         	huidi.tian@uconn.edu
ST:PHONE                         	8606341143
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Bacillus megaterium, Enterococcus faecium
#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           	-	SAM_1	Bacteria:Enterococcus faecium | AhR_activity:Inactive	Discribtion=full supernatant; RAW_FILE_NAME=SAM_1_FullC18Extract_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzML
SUBJECT_SAMPLE_FACTORS           	-	SAM_2	Bacteria:Enterococcus faecium | AhR_activity:Inactive	Discribtion=full supernatant; RAW_FILE_NAME=SAM_2_FullC18Extract_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzML
SUBJECT_SAMPLE_FACTORS           	-	SAM_3	Bacteria:Enterococcus faecium | AhR_activity:Inactive	Discribtion=full supernatant; RAW_FILE_NAME=SAM_3_FullC18Extract_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzML
SUBJECT_SAMPLE_FACTORS           	-	MSR_1	Bacteria:Bacillus megaterium | AhR_activity:Active	Discribtion=full supernatant; RAW_FILE_NAME=MSR_1_FullC18Extract_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzML
SUBJECT_SAMPLE_FACTORS           	-	MSR_2	Bacteria:Bacillus megaterium | AhR_activity:Active	Discribtion=full supernatant; RAW_FILE_NAME=MSR_2_FullC18Extract_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzML
SUBJECT_SAMPLE_FACTORS           	-	MSR_3	Bacteria:Bacillus megaterium | AhR_activity:Active	Discribtion=full supernatant; RAW_FILE_NAME=MSR_3_FullC18Extract_50XConc_CORTECS-T3_21min_1to90B _Flowrate300_MS1_20200221.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Bacteria were cultured in deep well plates. Bacteria supernatants were filtered
CO:COLLECTION_SUMMARY            	through a 0.22-micron filter to prepare cell-free culture supernatants. The
CO:COLLECTION_SUMMARY            	supernatants were processed by solid phase extraction and dried for LC-MS.
CO:COLLECTION_PROTOCOL_FILENAME  	Full_sample_collection.docx
CO:SAMPLE_TYPE                   	Bacterial cells
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	The supernatants were processed by solid phase extraction and dried for LC-MS.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The supernatants were processed by solid phase extraction and dried for LC-MS.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The autosampler temperature was 4.0 °C, and the column oven temperature was
CH:CHROMATOGRAPHY_SUMMARY        	40.0 °C. The sample injection volume was 10 µL with a full loop overfilling
CH:CHROMATOGRAPHY_SUMMARY        	factor of 2.0. The mobile phase flow rate was 300 µL/min. Solvent A was 0.1 %
CH:CHROMATOGRAPHY_SUMMARY        	FA in water, and solvent B was 0.1 % FA in MeCN. The gradient (% for Solvent B
CH:CHROMATOGRAPHY_SUMMARY        	at runtime) method was 1% from 0 to 1 minute, 20% at 15 minutes, 90% from 15.1
CH:CHROMATOGRAPHY_SUMMARY        	to 19 minutes, and 1% from 19.1 to 21 minutes.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity H-Class
CH:COLUMN_NAME                   	Waters CORTECS UPLC T3 (2.1 x 150 mm, 1.6 um)
CH:FLOW_GRADIENT                 	90
CH:FLOW_RATE                     	0.3 mL
CH:COLUMN_TEMPERATURE            	40
CH:METHODS_FILENAME              	Full_chromatography method.docx
CH:SOLVENT_A                     	water with 0.1% formic acid
CH:SOLVENT_B                     	acetonitrile with 0.1% formic acid
CH:COLUMN_PRESSURE               	8000 psi
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Yao Lab
AN:OPERATOR_NAME                 	Huidi Tian
AN:DETECTOR_TYPE                 	ToF
#MS
MS:INSTRUMENT_NAME               	Waters Synapt G2 Si QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	TOF MS modes were used to analyze positively charged ions from the full extracts
MS:MS_COMMENTS                   	and fractions. Major instrument parameters were: capillary voltage, 3000 V;
MS:MS_COMMENTS                   	source temperature, 80 °C; sampling cone, 20 V; source offset, 80 V;
MS:MS_COMMENTS                   	desolvation temperature, 150 °C; desolvation nitrogen, 600.0 L/hr; nebulizer
MS:MS_COMMENTS                   	nitrogen, 6.5 bar. The lock spray had lock masses of 278.1141 and 556.2771 m/z
MS:MS_COMMENTS                   	as internal m/z calibration standards. In the TOF MS mode, the TOF mass analyzer
MS:MS_COMMENTS                   	used the high-resolution mode (40,000 FWHM at 956 m/z) with a scan time of 0.1
MS:MS_COMMENTS                   	sec, interscan time of 0.015 sec, and mass range from 100 to 1200 m/z. The data
MS:MS_COMMENTS                   	was collected in centroid format. The top nine ions were selected for MS/MS
MS:MS_COMMENTS                   	acquisition in the DDA mode. For MS1 survey scans, the TOF mass analyzer used a
MS:MS_COMMENTS                   	high-resolution mode with a scan time of 0.1 sec, interscan time of 0.01 sec,
MS:MS_COMMENTS                   	and mass range from 100 to 1200 m/z. For data-dependent MS/MS, the quadrupole
MS:MS_COMMENTS                   	mass analyzer used unit resolution, the trap collision cell used ramping
MS:MS_COMMENTS                   	collision energy from 5 to 65 eV, and TOF mass analyzer used high-resolution
MS:MS_COMMENTS                   	mode with a scan time of 0.1 sec, interscan time of 0.015 sec, and mass range
MS:MS_COMMENTS                   	from 50 to 1700 m/z. Precursors that triggered MS/MS scans were dynamically
MS:MS_COMMENTS                   	excluded within ± 5.0 ppm from repetitive MS/MS scans for 6.0 sec. The data was
MS:MS_COMMENTS                   	collected in centroid format. The acquired data was converted with MSConvert41
MS:MS_COMMENTS                   	and processed with MZmine 2.53. The raw data first went through a mass detection
MS:MS_COMMENTS                   	with an MS level of 1, and the mass detector was set to the centroid. The mass
MS:MS_COMMENTS                   	list was processed by ADAP chromatogram builder with MS level 1, min group size
MS:MS_COMMENTS                   	in # of scans of 12, group intensity threshold as 1E3, min highest intensity as
MS:MS_COMMENTS                   	1E3, and m/z tolerance as 1E-4 or 20 ppm. The feature lists were obtained by
MS:MS_COMMENTS                   	deisotoping (the same m/z tolerance, retention time tolerance as 0.05 min,
MS:MS_COMMENTS                   	maximum charge 1, and most intense as the representative isotope), alignment
MS:MS_COMMENTS                   	with the join aligner with the same m/z tolerance and retention time tolerance
MS:MS_COMMENTS                   	as 0.1 min, and then gap-filling with the peak finder with 20% intensity
MS:MS_COMMENTS                   	tolerance and 0.05 retention tolerance. The feature lists were searched against
MS:MS_COMMENTS                   	KEGG with the 20 ppm error allowance. The obtained results were processed in R
MS:MS_COMMENTS                   	to generate differential expression plots.
MS:MS_RESULTS_FILE               	ST002306_AN003768_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	MSR_3	SAM_2	SAM_3	MSR_2	MSR_1	SAM_1
Factors	Bacteria:Bacillus megaterium | AhR_activity:Active	Bacteria:Enterococcus faecium | AhR_activity:Inactive	Bacteria:Enterococcus faecium | AhR_activity:Inactive	Bacteria:Bacillus megaterium | AhR_activity:Active	Bacteria:Bacillus megaterium | AhR_activity:Active	Bacteria:Enterococcus faecium | AhR_activity:Inactive
(-)-Apparicine	169311.9131	196800.725	183941.1141	173056.9385	180881.5417	203551.8618
(3-Arylcarbonyl)-alanine	144982.8845	148313.8394	107728.7969	155291.6561	125745.2056	152313.6267
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid	282858.8164	313223.8183	282912.084	293397.4441	315573.0999	338450.3348
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid	162028.8016	165100.6422	151057.5926	173465.4214	179715.0068	170310.4424
(Ac)2-L-Lys-D-Ala	271279.3618	27907.24677	16756.6439	304092.6075	330857.0979	25811.31561
(Ac)2-L-Lys-D-Ala-D-Ala	264640.0815	305952.7569	285554.1585	276306.2323	309138.9301	326932.2953
(R)-(Homo)3-citrate	156365.7386	160997.5918	129336.3897	156382.2602	179589.5527	158548.3886
(R)-2-Methylimino-1-phenylpropan-1-ol	141581.9456	290141.9479	270300.649	159746.7206	128424.5341	268675.3719
(S)-Malate	144374.9825	138579.2326	106586.7854	141895.0403	152154.4345	117604.4273
(S)-Scoulerine	145803.9266	172395.3868	159881.3806	181719.6051	169808.4202	174175.196
1,2-Dehydroreticuline	196145.1738	220024.1565	216241.9758	201599.2249	230408.7225	231459.506
1,2-Diamino-4-nitrobenzene	157060.8701	152391.4917	107520.8478	139047.1252	160540.7624	121445.8866
1,4'-Bipiperidine-1'-carboxylic acid	399004.7303	895167.2638	852473.0619	429683.5731	447216.4605	920432.7428
1,8-Diazacyclotetradecane-2,9-dione	178776.2509	268411.8646	262945.7139	198015.8399	193080.2063	275168.8383
10-Deacetyl-2-debenzoylbaccatin III	185886.3666	191778.5312	184083.7682	206458.1678	214334.7342	203917.8376
10-Deacetylbaccatin III	293541.5496	296934.3323	279044.9434	303245.5415	330893.1959	320579.4683
12-Keto-leukotriene B4	212975.1154	188807.191	173751.9822	214754.0927	226917.0833	194055.181
12-OPDA	278433.1037	223862.2191	192793.5365	293463.4185	294893.4742	214803.4815
12-trans-Hydroxy juvenile hormone III	178324.4862	199128.93	187046.5784	184426.5101	199142.8028	205432.265
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate	208663.1912	211826.0772	197539.7971	12756.73831	239107.7823	222455.9984
16alpha-Hydroxydehydroepiandrosterone	169352.8135	174863.7053	166282.3271	167809.6604	177791.171	182841.5958
16-Epivellosimine	403285.4301	442331.4284	409353.5326	414669.5573	444124.6416	466110.9294
17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol	159701.0425	177636.3339	172956.707	163722.7735	170390.0646	180317.2589
17-Methylmorphinan	578495.3511	618436.0665	589111.7178	621242.5539	647736.3173	638768.8437
19-(4-Hydroxyphenyl)nonadecanoyl adenylate	470553.2035	405829.2817	386303.1193	492142.9381	539156.5843	458471.3898
1-Acetylaspidoalbidine	222349.5803	216802.8918	200208.1868	232031.0027	249066.6127	233725.0254
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol	203468.6767	239265.497	214817.5519	259952.8143	259033.6144	236777.3691
1-Naphthylacetylspermine	149775.8218	158619.5321	148954.0584	148506.2096	158939.8426	159428.9299
2-(4-Methoxyphenethyl)chromone	174225.9517	185144.7534	173826.3824	188941.9103	213837.5474	204295.5703
2,3-Dihydrothienamycin	146853.3554	160377.7715	160165.8725	169901.067	180747.8583	167594.9967
2,4-Dioxotetrahydropyrimidine D-ribonucleotide	161193.9458	153168.0214	119466.1172	147406.9666	177319.376	160529.775
2,5-Dichloro-4-oxohex-2-enedioate	174019.6926	153827.1267	153935.9035	177822.1961	181258.7137	161409.8842
2-[2-(4-Pyridinyl)-1-butenyl]phenol	181813.7581	186227.3168	156696.7907	190998.088	197569.6549	189207.0786
20-Oxo-5-O-beta-mycaminosyltylactone	141938.5018	168958.6772	159998.3105	160425.1717	174382.7611	181367.1174
2'-Dehydrokanamycin A	194297.1254	196771.1675	185804.5693	202593.7169	223047.3543	217381.8244
2-Hydroxyestrone	217661.6354	261949.2558	253806.8133	233868.3484	243655.9493	280055.2727
2-Methyl-4-chlorophenoxybutyric acid	151572.3445	153972.5135	126095.3993	143031.0008	162625.2807	161716.1303
2-Naphthylamine	440866.2371	276679.113	244571.9949	501593.6376	514781.0051	325016.4308
2-Oxo-7-methylthioheptanoic acid	187577.8585	168406.8214	167561.5358	194304.6143	184282.8674	170655.2498
2-Oxoglutaramate	172524.4548	166290.1681	78077.62299	159332.9405	158116.7494	153108.7592
3,3'-Dichloro-4,4'-diaminodiphenyl ether	130200.4302	154615.4566	131754.5529	145066.4545	148173.2963	131857.4744
3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol	178556.8012	194213.8399	187599.6555	186425.7619	194548.7613	200166.8011
3,4,3'-Tri-O-methylellagic acid	152804.964	157622.596	154131.7408	142997.872	164903.2601	166693.5924
3',4'-Anhydrovinblastine	210152.7192	192773.1455	176486.5294	240251.4551	245260.72	217136.276
3,4-Diphenyltetrahydrofuran	319818.3521	315622.6623	299539.8113	334168.3772	358500.6845	325868.2978
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate	154092.4221	160499.4428	154762.5117	155591.7986	162101.1955	169255.9773
3beta-Fluoroandrost-5-en-17beta-ol	155103.7656	164364.7935	152641.7702	160466.8221	168785.3687	167775.2022
3'-Demethylstaurosporine	193479.0981	196856.052	177449.4621	196327.665	210048.0645	217921.7768
3'-Deoxydihydrostreptomycin	332784.1746	199408.6224	166630.0087	348490.0853	380298.3793	212129.2553
3''-Hydroxy-geranylhydroquinone	211290.1434	198348.5624	199058.8939	216176.6647	240984.7748	211609.4624
3-Hydroxykynurenamine	551066.3331	728970.8475	684963.4558	591785.7603	619029.7505	755765.9439
3-Methyleneoxindole	828383.5701	459387.0419	404181.3607	884289.5327	943550.6555	545412.2122
3-Methylguanine	168764.4014	179351.5171	127873.3581	199428.339	203999.4749	178238.3076
3-Methylindolepyruvate	175046.4283	172093.2317	171203.5136	178332.7725	186739.1723	177315.3284
3-Phosphoglycerol-glutathione	160522.3527	159089.6515	126792.0198	177976.965	172447.8943	172485.3551
4-(Hydroxylamino)-N,N-dimethylaniline	130546.708	144453.8411	141155.9733	170772.9806	175928.1637	172841.6606
4,4'-Diapolycopenedial	254475.1784	24509.0027	19608.2877	253442.3328	270612.8933	21593.40646
4,4-Disubstituted cyclohexenone	359158.5637	407242.1409	356137.161	379413.8722	416461.4669	427492.6352
4,4'-Methylenediphenyl diisocyanate	134232.3489	177308.1745	169087.7946	152099.3217	165204.1249	172584.1595
4,6-Diamino-5-formamidopyrimidine	165044.2438	167675.4502	136417.4128	140403.9591	168789.7581	173488.2924
4-Amino-4-deoxychorismate	124453.5502	147349.6963	132340.2159	153410.2495	153543.5288	158731.52
4-Dimethylallyl-L-abrine	123764.7073	232460.1717	219434.3686	127738.6757	142420.8291	248236.6868
4-Hydroxymethylphenylhydrazine	223087.9363	206716.6076	189094.6	235714.9275	247229.8315	195860.6685
4-Methylene-L-glutamine	137491.4427	191886.5988	133422.1538	155285.5829	152900.7558	180008.6484
4'-O-Demethylsordarin	187851.7771	210954.388	194330.9811	200322.6595	229399.5512	211729.6356
4-Phenethylphenol	363395.3914	322349.4876	317327.9046	406929.4569	397918.2848	326386.8923
5-Acetylamino-6-formylamino-3-methyluracil	149582.0306	157282.329	172496.2641	132158.8704	167268.8209	172388.1889
5-Amino-6-(1-D-ribitylamino)uracil	15772.22389	185068.7777	176646.8279	10089.13056	16169.28205	195164.9395
5-Guanidino-3-methyl-2-oxopentanoate	175570.353	27280.37504	12358.89427	186296.0342	174721.3177	36646.66949
5-Hydroxyindoleacetylglycine	179301.8172	189235.7756	155529.8176	166834.8077	186187.3262	191005.0633
5-Hydroxyindolepyruvate	163275.0337	150085.9658	101205.2481	169517.9047	176071.4745	145573.1399
5-Hydroxy-L-tryptophan	217702.4778	366483.5258	316674.981	202545.1066	235014.9054	371018.0719
5-Hydroxymethyldeoxycytidylate	126454.6396	160276.2583	148194.3725	136371.678	164793.0225	159455.6191
5-O-Methylembelin	191599.2159	196770.5343	181188.4835	196253.7495	212695.136	209426.6134
5-O-Methyl-myo-inositol	135914.0976	151344.6704	115589.9081	140914.4513	180513.2421	157568.5547
6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone	163591.5678	175904.1183	177849.8318	159343.5048	163451.2834	182114.0355
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone	155993.7559	849584.9094	790070.7916	184582.0867	189516.8897	989767.3375
6-Acetamido-3-oxohexanoate	202544.8455	52852.50737	10768.00707	225603.8036	262214.8167	116374.0116
6-Acetophenazine-1-carboxylic acid	132972.508	192198.7333	178935.6249	153260.6491	157277.1515	199344.6974
6-Acetylpicropolin	218272.1377	165068.727	160646.9957	227598.6292	243805.6668	177845.8735
6beta-Hydroxy-17beta-estradiol	337963.4544	66668.63799	25161.08952	361021.8564	394302.8848	79209.52599
6'''-Deamino-6'''-oxoparomomycin II	2544259.382	1257302.469	1212819.285	2680858.711	2871523.641	1367567.404
6-Hydroxypseudooxynicotine	588003.08	555196.7048	525821.2621	626033.93	638443.6001	553447.8839
6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester	153022.005	162082.9681	149423.4475	156379.0508	163117.6449	164495.4046
7,8-Dihydromethanopterin	137432.3867	173699.0065	164561.9556	156643.5147	174299.0409	193453.403
8-Amino-7-oxononanoate	150882.3529	11846.78925	11197.79175	185271.0556	13512.14806	11764.4651
8-Oxodeoxycoformycin	414136.4704	247015.083	247164.9798	435865.2515	476355.958	13845.26419
9,10-Dihydroergocornine methanesulfonate	308932.7511	376319.349	364345.3391	299771.8139	65237.9489	427904.1159
9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate	201432.3599	208504.7939	198447.2523	206974.1426	218041.6679	220100.4819
9-Oxononanoic acid	115146.2548	161749.8368	134723.4956	158068.5066	155129.3728	145680.0775
Acadesine	220362.7682	213808.974	209838.3223	228968.259	241214.094	218905.3426
Aconifine	376884.6637	450700.3371	426221.2689	392044.211	91018.44285	487728.3837
Acronycidine	124676.0713	131328.6721	147232.9937	137103.869	164761.9808	161091.1718
Adouetine Z	202180.7245	206754.4478	205805.5112	16757.49777	229619.4927	224730.8699
Agrimophol	253839.3708	271155.2539	250141.2817	271520.812	287827.9766	290495.9695
Ajmaline	594045.956	735899.8986	687048.4161	643580.563	682193.0056	778620.8851
Ajugalactone	207165.2095	234356.3354	209916.2147	217107.2121	236444.0993	261092.8056
Akuammine	267266.5292	453967.6374	423188.9933	281741.3646	302430.6579	482548.5541
Alangicine	205719.729	210747.9778	202635.925	212009.3606	222695.941	230896.5939
Alloxydim	197896.8801	188375.3923	180766.7275	203516.9003	215623.7133	194414.6543
alpha,alpha'-Trehalose 6-phosphate	148859.0665	159835.6273	125437.3363	159533.405	171770.3812	169552.719
alpha,beta-Didehydrotryptophan	159703.3204	238471.7824	229120.407	163425.6686	200146.6097	276448.5604
alpha-Eucaine	196103.3819	330366.5945	285438.2215	196448.6339	211187.6368	338920.0211
alpha-Ionone	145641.0287	126635.3236	122655.3371	150199.0171	144618.0981	141799.1355
Amaryllisine	355684.7687	79906.27129	27894.92046	387194.9148	45574.50457	73842.35318
Americine	171729.9965	180672.6666	178003.508	171556.1337	198494.1501	197963.1808
Amprenavir	225296.0829	216337.9481	207587.5072	244569.4167	258385.4314	10796.0526
AM-toxin I	227606.5423	280913.5204	266929.8185	254714.8908	285207.0138	309360.5136
Ancistrocladine	263779.0541	275253.4488	257937.0826	285619.7737	300642.6425	290439.7332
Androst-4-ene-3beta,17beta-diol diacetate	154636.5592	167072.6536	165868.4693	161133.0993	169980.4349	177370.5354
Angiotensin IV	177759.4677	200824.157	162822.8012	188063.3061	207378.1537	219339.0701
Annolobine	169501.1969	178443.8297	147245.72	181749.6151	198736.8498	191599.037
Anopterine	220659.9512	222796.1394	208859.6705	250561.6269	274225.7661	243312.4202
Antioside	319609.3364	283208.568	259761.6353	339982.9645	408579.0638	331807.9627
Apoatropine	1070239.719	612682.2726	578753.6439	1143140.403	1238195.192	634211.7605
Aprobarbital	340587.8473	308826.7811	294410.0859	359647.8014	390451.5467	319749.6915
Asclepin	1431985.321	16400.30012	30033.48957	1520009.92	1629069.899	50953.34782
Aspergillic acid	189366.7812	203531.3071	167408.5399	196142.9397	181902.5612	200430.7666
Astemizole	83099.69992	252726.2375	237467.6165	84470.77571	45996.33314	323257.2761
Asukamycin	43221.28562	34177.19825	21167.61388	48426.53189	387290.0911	40890.34578
Atalaphylline	203220.4285	249210.3058	214729.6133	215943.8545	241220.0891	259592.5091
Athamantin	444259.2544	651718.5793	616113.0652	474614.728	514309.4245	711603.719
Atractyloside A	218460.9908	476972.2675	461300.3738	228256.5821	253088.7014	542313.2436
Atrazine	138107.1547	156473.7211	171501.7143	162835.3191	166940.3846	159593.5719
Azafrin	249291.3724	1580936.216	1497199.626	272245.9915	277236.5314	1726732.673
Balofloxacin	219071.5974	281295.3799	288746.4699	229163.644	245629.3952	315738.6392
Baptifoline	162171.448	193533.1518	185142.4156	172434.3723	178587.9385	199274.8365
Beiwutine	317141.7029	243448.7908	228322.747	338196.9578	386432.3149	251592.6107
Belladine	910516.8889	537169.2315	515581.4369	864881.5839	1063023.785	581354.7796
Benazeprilat	233521.588	234904.3024	218436.2949	254502.444	279712.7732	250252.245
Benzo[b]fluorene	234564.9208	239243.0499	232931.2781	234199.0763	238186.1145	225536.1051
Benzyl viologen	349717.9029	312628.5084	306597.2619	366145.27	396133.1632	329875.4912
Berbamunine	316344.6621	337949.9671	313694.9806	335008.5067	366914.7583	364410.5309
Bergenin	160957.5494	141846.963	156991.2228	163012.7696	160892.1951	172299.636
Betamethasone	12065.13447	269312.506	11501.91267	269095.3407	287734.0806	294050.2969
Biocytin	228163.107	222661.0982	207515.4284	241634.9341	255090.8722	227458.9776
Biotin	224886.8611	455084.8932	425727.8479	229424.7744	242232.7304	468902.5051
Bis(1-aziridinyl)morpholinophosphine sulfide	189175.9135	180857.9979	165592.2751	191871.0964	201649.9124	185917.4899
Bisphenol B	13765.87626	359968.3755	338057.9876	13507.87482	12859.26343	376133.3101
Bitolterol	265190.8041	14051.25062	13654.19512	282718.6608	315203.3496	16005.31654
Boc-Asn	155170.8173	170722.0683	136275.9146	160868.7119	160068.4801	174556.6647
Borreline	393727.0991	315002.0208	287706.4948	427279.3671	443686.4268	322698.7523
BQ 123	195327.6095	211083.9652	186215.601	212545.4826	223039.1119	230958.5017
Buclizine	221645.9861	30159.13888	16628.20628	228602.1573	258920.0595	30314.89084
Butabarbital	448573.3739	14784.41363	10686.76577	472426.0179	499073.5801	14387.79963
Butorphanol	1006112.455	27756.12934	29094.49031	1060071.531	1144304.359	32674.43971
Calafatimine	234524.4866	260718.3083	238078.6973	237873.5663	272591.0217	283646.5234
Calophyllolide	225482.4484	227920.0812	216404.707	243463.0971	265353.8909	237920.8407
Candicidin D	147014.5608	160796.6924	145379.6152	153512.0694	168872.6786	164249.598
Carapanaubine	236560.6519	219924.6511	211485.0766	251970.5332	279769.0713	236726.8131
Carnosine	11340.99993	279382.9887	249080.9479	242143.2237	254065.3707	276092.1697
Carpipramine maleate	171523.5156	552857.0441	510200.1097	182001.1886	203379.0155	623495.6587
Carvedilol	419087.3253	224991.324	213806.5807	436372.9031	463181.6678	239318.823
Ceceline	171540.3561	169663.2413	138279.3955	177816.9538	183275.2438	177552.9244
Cerulenin	180756.5948	30477.91707	20255.28525	180990.1559	179227.2	26970.31602
Cetraxate	207422.8056	23715.13801	21244.17257	216525.8615	235349.4796	23640.41498
Chamazulene	625933.5739	903267.9707	829956.7306	662659.9198	697939.9325	898572.9401
Chanoclavine-I	191072.1619	171256.4843	178021.0042	198152.4369	213521.8903	193814.2221
Chaparrin	314147.7319	264407.1961	242802.6924	331778.0938	360028.4508	274947.6375
Chloramphenicol palmitate	275182.6363	360435.4207	338226.1824	291353.942	320887.3348	402619.4471
Chlorophyllide	149600.6763	173506.4077	166643.9206	171290.8266	200893.6905	191537.4297
Chloroquine	277164.4213	24118.6033	21828.03584	296458.2048	321551.6274	24879.56616
Chrysene	446786.8491	477108.7198	460111.4259	471825.8379	496115.1151	503767.3626
Cicutoxin	281435.8947	563212.9592	511286.7432	284525.9285	318056.3828	526381.9784
Cinncassiol C3	304685.593	288240.2368	262595.2592	321287.5918	334330.7613	303733.8021
Ciprofloxacin	190276.8299	190727.0784	206315.9387	206184.9137	215613.8545	221891.0315
Clemastine	1154463.65	3021870.571	2834073.32	1220316.65	1335974.28	3232950.214
Codonocarpine	210776.6618	231020.7987	220121.206	235488.5897	243447.8591	250852.8673
Coformycin	161025.9195	162687.5029	163983.4099	162897.9016	180717.4758	170166.274
Compactin diol lactone	215525.8383	199145.2683	187414.591	224211.2337	230966.8486	209537.1758
Compound III(S)	469576.2237	435003.6612	420524.7909	502399.7658	538262.3297	472953.6973
Compound IV	704679.1838	745207.0482	698354.327	742101.1027	825306.0921	798939.155
Convallasaponin A	160350.9459	172952.1607	163978.5498	158212.1532	170871.8798	186498.7166
Cortisone	267130.6547	13669.39797	18305.30251	980939.172	786792.2698	28529.87947
Cotylenin F	682582.9996	201001.5366	194459.246	718447.7214	786677.4893	220185.1711
Coumestrol	156689.0439	163093.7919	162414.5013	159466.4549	169756.5286	162775.1329
Cryptopleurine	10423.10337	600493.7544	570962.4676	14748.05873	18341.50851	652494.9199
Cucurbic acid	303704.6477	372053.7524	344081.2615	307008.4916	331046.8238	385918.3133
Cucurbitacin B	242516.0182	254076.7467	41817.60865	12838.90369	36578.26676	273971.3779
Curcumin diglucoside	162662.6085	181295.4105	165974.2713	169543.7942	186381.8166	191792.2168
Cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]	264466.4926	35857.63705	32253.40192	304615.2042	327083.237	37145.39641
Cymarin	191497.4654	300923.869	287644.4393	193671.8952	198348.4637	330979.7009
Cynometrine	367443.2056	404093.6089	385707.4756	387568.7358	406130.9343	428647.797
Cyphenothrin	1797064.514	761693.4763	717466.5035	1907392.408	2077517.493	841157.6487
Cytarabine ocfosphate	1505950.276	336791.222	334395.7872	1585244.561	481165.891	290329.4982
DAMGO	244798.8626	252180.5928	233891.2189	272124.7937	293965.0491	281906.4407
Deacetylcolchicine	23001.30518	193024.7253	183836.7408	24041.65401	304265.0242	200196.2019
Deacetylvindoline	378675.0858	458407.9517	410344.7896	393014.4744	422952.8452	458270.464
Deamino-alpha-keto-demethylphosphinothricin	239451.7172	280156.0321	255460.6584	261472.976	281569.1588	292798.9839
Deaminohydroxyblasticidin S	174021.1676	185358.2412	171944.312	181688.2081	202399.7542	186942.4634
Decoside	504140.9988	104888.0332	100778.2289	473821.5041	591755.4023	111393.5682
Deethylatrazine	4126118.432	3779006.569	3309731.507	4425426.856	4731308.953	4567987.552
Dehydroemetine	149404.1394	211411.4388	211985.2123	167028.1781	178214.8132	241340.8751
Deltaline	185562.1504	182638.3516	172309.2427	175301.0732	200630.8401	196192.7409
Deoxyadenosine	233079.2018	193648.5155	206192.7443	262078.9387	258101.1075	221012.9822
Deoxyguanidinoproclavaminic acid	421592.9758	431235.1171	409474.5696	443347.1053	459002.7969	439553.2413
Deoxylimononic acid D-ring-lactone	31099.55446	287851.1377	283760.0677	25586.60256	50771.42429	305370.2924
Dermorphin	247597.3751	333922.7766	310384.8453	263769.063	301239.6917	369868.1295
Desacetoxyvindoline	456804.8248	377754.4733	364277.8098	478358.5467	514750.7269	410884.8176
Deslanoside	216810.2695	320122.9723	289100.2186	231394.5749	257554.2431	359504.4506
Destomysin	232745.0163	197278.5405	180797.9239	237065.7279	253035.1713	211098.4837
Dethiobiotin	539207.4237	186846.3209	161255.9141	343674.5793	597815.9871	185810.5009
Devapamil	271964.7786	308513.0394	272729.608	278139.632	288172.9982	315971.1942
Devazepide	176475.8749	190973.3621	175966.004	184188.0029	193306.6405	197189.67
Diclomezine	142941.5103	148798.1856	125512.6466	150513.3536	157396.3354	151124.2018
Diethyl phenyl phosphate	159404.359	157157.5848	151063.8623	153944.1182	158084.553	162308.0622
Dihydrozeatin riboside	186740.9266	240130.9295	221126.0388	195064.6099	208630.0933	253353.6544
Dimetacrine tartrate	255282.7042	331300.6998	305918.9345	272029.7488	294199.6178	355175.6478
Discadenine	230747.9254	230233.1445	221828.7363	246700.1814	254720.3456	243229.5037
Distigmine	246234.6515	351692.3054	323575.2959	243189.4122	242935.4247	367737.0605
Disulfiram	124938.2188	134188.4804	129319.1418	155541.475	158899.8193	155212.7323
D-Lysopine	181094.35	22854.78023	17671.40717	196706.0464	208269.8234	20647.22061
Dodecanamide	139861.548	152719.6593	112516.3163	131142.1066	139705.0641	141974.1871
Dodemorph	167863.9601	178437.1791	165126.7987	167481.0702	180269.3697	186878.8962
dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose	175239.3263	171555.8634	142317.8897	163421.8059	182588.8039	184732.3285
DTP	130036.0436	134498.346	148473.1966	133648.7782	163669.6005	163980.9706
Echitovenine	520883.5161	435018.325	405038.4749	545775.6621	655024.1725	470885.5679
Ectoine	151857.1447	169991.8458	163734.0272	129887.5049	166421.8411	160652.4696
Elatine	170102.4361	179601.8907	166959.7334	185597.6044	192376.8068	197057.1091
Emetamine	188468.9143	253762.8294	237029.9755	207044.1797	221265.9427	280357.9111
Enalapril	190395.8888	228838.2563	205169.1339	198467.1763	201719.7932	241514.3353
Ergonovine	320926.0971	27897.60746	47810.37611	330649.8961	362508.1403	54495.61893
Erythratidine	402045.7353	686451.354	648344.6584	411273.8127	466311.5128	728331.4952
Eseramine	222313.6942	240528.0818	232080.6327	219682.1215	230928.099	251097.6704
Estrone	192598.8933	198706.3226	169357.4494	190225.0878	193973.9251	193059.4272
Ethylketocyclazocine	284275.3347	270159.3252	243644.9079	298293.5474	319115.1067	280212.8188
Etodolac	209995.5109	256153.2744	216803.0411	217343.0193	10597.17372	258767.6771
Falaconitine	1448752.945	542714.3954	524580.6351	1516903.442	1654268.171	641859.4634
Fasoracetam	1382489.806	1421161.38	1352853.042	1466338.544	1565572.155	1435758.241
Febrifugine	295099.0169	231473.4726	199191.8771	335616.3786	342502.6642	232093.2029
Fenamiphos	138602.4167	165330.8109	156389.0814	142390.6095	171809.9347	159377.2928
Fenapanil	5979872.781	5411333.37	5005364.271	6303382.083	6833842.676	5547523.451
Fexofenadine	196201.081	204278.2622	194856.0147	196754.3864	220453.4659	222990.8008
Finaconitine	619729.359	867771.0192	846512.3748	629085.8013	704978.2089	967686.1577
Flumetover	187422.5213	161153.5116	166945.3817	189589.9653	196944.683	188475.6534
Fluocinonide	193977.5801	187971.7974	175532.9095	197942.6414	222084.5996	200518.7862
Fluorene	191304.9448	170369.702	164245.8378	188094.6267	204125.6601	173362.0037
Fluphenazine enanthate	239904.2564	260828.2987	236423.8395	255672.597	279344.8469	278513.1294
Flutriafol	154064.5074	138670.0894	140921.7757	165828.6444	145120.5969	160133.2367
Fosinoprilat	334008.676	349585.5128	336094.6245	347086.144	378064.429	378862.8822
Fulvine	335041.6299	991473.6471	941646.1586	332480.9317	309486.6777	1044102.104
Gallopamil	181359.4294	414538.7319	393455.3831	185380.252	198837.0665	441219.7222
gamma-Glutamyl-beta-aminopropiononitrile	146548.209	159421.3679	137157.1338	133202.3529	154960.206	173922.5115
gamma-Glutamyl-gamma-aminobutyraldehyde	226599.5684	297708.1304	273488.1049	231447.2879	241885.4669	297926.4825
Gemfibrozil	174634.1876	204249.8956	202391.3766	187448.6956	182735.7066	200376.0942
Geranyl phosphate	213686.2307	239077.1382	215177.2489	212743.0049	228537.8153	241987.5038
Gibberellin A1	209672.9592	219464.9664	195842.6604	219913.3871	225537.2003	216646.912
Gibberellin A20	192987.1388	200640.4317	177849.781	202082.6294	221603.8965	205094.1516
Gibberellin A44 diacid	241519.4683	231670.5121	215824.811	253378.0394	274507.2641	242477.3763
Glaucarubolone	391435.6675	184487.0296	173109.4674	422554.5465	445061.8623	186516.5851
Glutathione disulfide	162895.6842	166390.2432	140761.0929	167124.2757	180584.7603	181157.8223
Glycochenodeoxycholate 7-sulfate	238265.1906	279891.0374	220743.0257	253457.1419	277777.7767	288856.4748
Gomisin D	171395.5448	147556.4254	162520.3694	172199.2121	191353.9583	184062.5148
Goniodomin A	181636.0791	184980.6791	150822.7788	214644.6176	237726.7963	206916.4141
Granisetron	176223.1836	171201.7138	168250.3679	184180.2671	188144.2447	175360.3542
Guanidinoproclavaminic acid	1421659.285	1365865.443	1316341.998	1514086.889	1628560.335	1498707.871
Guanine	228996.7403	250297.6342	249825.86	243126.669	259987.0016	244054.5251
Hedamycin	223816.1584	232776.1011	213843.8503	11619.21182	15598.59989	258438.7235
Hellebrigenin 3-acetate	48926.81344	448440.2334	424881.6662	51454.67758	54643.67939	400926.2785
Herbimycin	267068.5035	12008.84995	288656.8781	266304.0246	280390.003	255056.5806
Hetisine	564686.5829	580829.5305	540365.3031	591538.4758	637999.5771	607803.0413
Humilixanthin	182142.1181	177377.6276	147045.3344	211083.1045	222132.8012	178613.4145
Hydnocarpic acid	179206.1657	153550.1436	150090.4847	181571.3147	181918.5227	161027.2299
Hydrocortisone caproate	883716.9187	404648.1804	403198.1072	952805.2937	1022588.728	364375.1057
Hymenoxon	173138.5715	189861.751	177254.0588	190269.9401	207898.8994	189638.5524
Hypoxanthine	1043291.759	108856.6244	95644.76884	1107155.514	1237890.742	105941.7854
Ibutilide	1855759.28	6778594.744	6477432.549	1973120.668	2142975.297	7453792.128
Imazaquin	183643.1717	180248.5475	169030.6472	188165.3146	203294.4664	179698.5271
Indole	331750.5412	78155.37203	54602.62411	357244.5592	375286.1745	48070.31528
Inflexin	236393.4473	263993.6366	248257.0227	264963.4289	278265.0203	288328.789
Irbesartan	264473.9326	328497.1893	310278.5056	280041.9844	301676.9162	363549.0441
Irinotecan carboxylate	3710996.404	4832233.947	4571894.726	3917713.94	4138901.797	5119750.716
Iriomoteolide 1a	157972.3081	172440.2184	159674.9525	161609.7316	171815.9145	180682.8791
Isobrucein A	203734.5907	196169.3206	198367.2046	218053.8674	248257.3318	211331.1866
Isocarbamid	246122.5219	184108.1312	179353.0603	256175.1252	260323.6052	187169.0678
Isodomedin	350351.685	316212.0295	316590.8232	362465.4438	396271.7122	356571.7069
Juvenile hormone II acid	161016.7677	162159.9377	152422.6147	166116.4223	160777.1767	165564.5881
Kanamycin B	231363.1054	228685.7916	206738.1291	206759.8627	240932.1084	243962.4438
Kanokoside A	286730.5534	276501.0953	258489.1596	296133.3143	313930.3251	295106.7845
Karwinaphthol B	213526.5871	218024.2485	214302.3696	227962.4658	229649.9686	227988.6127
Kikkanol A	152050.5249	150693.4599	147086.9244	146924.587	153597.129	153757.9801
Kolaflavanone	160825.094	155758.9044	149456.2563	160097.0301	182974.6629	168149.9935
Kyotorphin	305005.7983	379370.0404	349729.1603	327570.479	369548.9902	403554.7208
L-Alanyl-gamma-D-glutamyl-L-lysine	304034.6842	231312.4603	204985.1023	352033.0039	376529.9608	42756.1523
L-alpha-Acetyl-N,N-dinormethadol	1486038.169	457414.9086	412752.1248	1587559.645	1710082.817	474229.8807
Lappaconitine	2587097.756	1260567.323	1204026.149	2756254.803	2958358.127	1427024.258
L-Asparagine	238620.9345	451812.7877	415164.8778	24933.71011	28233.00868	423560.0288
Lemobiline	766593.0161	150110.4886	1455155.85	803296.6111	852849.8364	136790.3081
Leucyl-leucyl-norleucine	172671.7923	187112.7587	171752.4265	178316.2113	196596.886	194740.2146
Leu-Gly-Pro	1375729.479	54827.43683	46973.56536	1469574.133	1584602.563	50504.56421
Leukotriene D4	967289.8884	485147.7566	455256.999	1040590.955	1121966.574	432355.4283
Leukotriene E4	671325.2762	968540.8805	922058.5891	721728.3478	776096.6135	1053598.06
Levetiracetam	434621.7444	838927.2855	830951.0077	464788.5125	478003.0425	872212.0493
L-Formylkynurenine	317223.5292	20236.19603	20620.37763	333002.0798	355599.9383	22735.07249
LG 100268	201022.8633	226343.4741	217569.9963	209244.6112	221521.7984	240373.1572
Limonoate	533094.3489	309525.5555	296090.009	560570.8381	609005.146	306661.3824
Linamarin	137102.8643	133924.9688	157088.9441	159282.8616	142857.9981	162874.4744
Lincomycin	204209.8311	244053.5113	219756.9895	212278.8188	231733.1824	263762.571
Lindheimerine	674178.8104	1146416.19	1084872.514	711324.2532	758078.407	1224662.982
Lipoate	132259.0269	156628.7055	104427.7377	135949.1758	155168.8466	151489.5422
Lividomycin B	405612.1731	371622.7573	352077.7263	429941.4138	472276.3846	403677.5663
L-Kynurenine	292001.588	286650.9719	277686.346	310694.4735	323476.4612	298201.0471
LL-2,6-Diaminoheptanedioate	148311.1378	154205.956	145307.2398	157639.9013	148301.9085	155612.9756
L-Leucine	712340.8066	754932.3335	720942.3435	736648.9384	761289.8051	683507.6071
L-Lysine	187393.9241	236969.1313	226552.1302	225969.6186	227126.3434	229586.602
L-Lysine 1,6-lactam	262086.9582	68298.68564	515075.2973	296697.4104	315616.1757	522615.4803
L-Methionine	468257.3735	386031.6208	375240.8311	498786.6721	546788.7692	364334.0103
L-Mimosine	133865.0462	156085.2025	109886.5337	138623.9023	168390.7359	157833.0625
Lolitrem B	40589.52098	878351.6776	841266.5673	67991.39876	49595.82026	974926.8201
Loperamide	252196.1606	867527.4785	834104.7318	280354.2261	324524.0593	953401.3217
Lophocerine	189094.2233	229556.4353	215331.0568	201389.6129	211104.9768	231293.0831
Lovastatin	164424.2756	200581.0026	166089.0948	167505.6055	196962.5765	202075.5029
L-Phenylalanine	2980220.452	3032305.5	3010756.52	3173235.01	3202188.437	2828268.965
L-Tryptophan	731118.2144	587623.6086	538144.8887	755042.9114	806834.6874	661101.8045
Maculosin	1196853.296	1141477.382	1075121.577	1288871.102	1376836.517	1172075.81
Magnocurarine	220424.4656	220357.852	205275.7571	229888.977	250926.8135	231446.1901
Magnoflorine	211493.3649	211778.3154	181664.6912	223081.1361	237206.1567	215307.4913
Mahanimbine	181833.4368	212077.2054	207053.1596	193443.99	207248.6404	216592.7886
Mannopine	164089.364	178455.6353	175324.2662	183851.8275	186506.9153	181968.4072
Mascaroside	199371.4462	262518.8831	238497.0671	204538.1606	225734.4543	282962.5661
Mefenacet	146379.7167	159172.8643	148288.1577	162697.1718	173479.4388	153794.7076
Mefenamic acid	178069.6474	190633.8884	192380.6331	172999.7408	184498.9526	191591.0467
Megastachine	242746.1007	28267.28082	21281.91894	251546.6485	276011.7171	12001.1399
Meleagrin	170438.6472	174826.3816	173093.4223	179598.2766	189643.8437	188380.7104
Metaxalone	171919.5312	151795.1086	153540.645	166381.5215	155903.3091	161978.4138
Methaqualone	168927.0977	178648.714	172247.2098	171858.9065	183592.6604	185102.4077
Methyl 2-diazoacetamidohexonate	180333.0077	202464.7534	191266.0228	184460.3416	196342.7686	194997.9552
Methyl acetyl ricinoleate	186496.1866	195433.1892	178594.2965	185860.7026	190485.8427	204125.1051
Methylprednisolone acetate	260210.3127	343726.0819	322269.3337	291325.3569	316084.7281	369501.3913
Metocurine	1342451.117	324133.0974	288447.024	1083984.051	1412898	374217.149
Metolachlor	166964.3619	175601.2358	143542.2809	181802.1111	183232.2878	185508.1239
Mevastatin	241540.4823	246604.2727	245408.7944	257529.0803	268380.1218	263761.3577
Mirtazapine	166522.8908	195339.1286	175481.7864	179425.1677	191025.0364	196785.7873
Morellin	354402.8089	300506.8432	275362.5106	373091.7758	411670.0332	333418.1472
Morindaparvin A	130147.0647	156781.0537	151049.3793	123764.9138	157825.9936	165569.2886
Morphinone	138868.4469	143847.2979	141062.9677	167932.9865	176954.3603	168755.4471
Morusin	161196.3461	178774.5735	167336.1402	180949.505	194478.8886	193455.9815
Mycinamicin VI	260646.8618	177280.1463	151069.4119	216161.8957	335742.7539	193165.9018
N-(Acetyloxy)benzenamine	149910.496	146044.3312	114860.8243	130567.8188	158327.6591	141456.5658
N(beta)-Epoxysuccinamoyl-DAP-Val	179642.6248	183450.7366	180964.5897	192660.0216	189835.5107	196637.4905
N,N-Didesmethyltamoxifen	301119.2382	648292.6605	611742.0234	316840.6698	353909.055	713740.6546
N1,N8-Bis(sinapoyl)spermidine	248579.5039	252056.6344	234265.366	249082.5209	260062.8081	250582.7774
N1-Acetylspermidine	151802.6704	139411.4479	119182.5322	121954.5673	156345.6384	156199.5123
N2,N5-Dibenzoyl-L-ornithine	161098.4285	180175.7235	163310.3511	177190.2683	194160.1074	187705.4805
N4-(Acetyl-beta-D-glucosaminyl)asparagine	149817.9075	168310.8906	174153.1467	175365.605	190139.989	176590.1438
N6-Methyl-2'-deoxyadenosine	247232.506	237533.9798	204513.3445	281292.2359	294430.1354	241139.964
N-Acetyl-beta-D-glucosaminylamine	163501.8295	168744.3864	166069.2024	173168.1486	182598.5083	167348.4073
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine	152547.9023	161646.207	155845.5835	160182.8674	179727.2671	179545.7468
N-Acetylleucyl-leucyl-methioninal	90387.39501	964514.1758	1066208.792	98696.07939	108101.5959	1208706.457
N-Acetylleukotriene E4	188275.8669	194330.0988	186802.4317	203449.9459	210261.5713	206948.219
N-Acetylmethionine	185832.3768	120153.7008	119281.9751	186881.5695	196435.2525	159833.2742
N-Acetylornithine	135584.9685	431803.1825	415775.9162	163286.4137	168816.6428	423678.4852
N-Acetylpuromycin	276927.534	243114.9933	234924.6568	287851.2311	314324.8381	267076.3817
N-Acetylserotonin	252386.437	239820.4406	227010.3602	240651.8394	271037.1272	245678.8642
Naltriben	174873.5367	186813.0072	169233.588	183693.9153	197551.6823	192433.0462
Naproanilide	210698.1775	19390.63004	18149.55886	219370.3754	229334.9252	19729.48927
Naproxen	151412.3585	174311.597	155831.3842	181187.6563	179949.4882	173270.3803
N-Caffeoylputrescine	170769.3489	183146.1062	162229.6203	183737.2014	190173.9814	188191.1358
Nebramycin 5'	238371.9596	227534.5509	211227.2376	251345.135	271723.4765	238593.0229
Nebularine	129732.0364	129072.4731	141699.4812	121662.3506	151806.407	155199.772
Neostigmine methylsulfate	154058.187	163990.2555	162353.059	164703.4862	172389.9762	174927.382
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine	221283.6562	482584.5563	465908.2737	503576.4061	520569.4402	454131.3966
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester	332690.2044	193298.6616	177462.3921	333703.8585	384728.7274	198410.3352
Nicotinate	188122.6681	237666.1317	226930.6769	186457.7471	209601.1619	233402.6847
Nicotyrine	264746.4262	81617.68527	57277.96533	256975.6389	290386.0182	112422.2572
Nitrilacarb	155537.2529	140203.9066	166555.521	169624.6258	171530.9202	170692.9143
Norsanguinine	316323.0961	245372.6643	225291.0138	336928.7958	356121.2971	242379.5268
Nortriptyline	155436.2913	183665.2717	181547.4693	172853.622	168391.0552	189580.9879
Nystatin A3	122621.5521	154334.3629	139664.8731	159507.8946	173321.346	181392.3068
OA-6129 B1	183917.6083	190272.6214	181873.3704	180503.9665	214644.6036	205354.4673
OA-6129 E	931924.1227	948599.8824	881225.0844	1007252.012	1102226.478	1015653.277
Obacunone	1045201.242	904522.121	845119.3102	1115233.475	1215765.51	1000566.613
Obamegine	167143.2861	205181.6232	184327.8267	199988.6185	226909.476	220330.1737
Obliquine	376078.2391	416179.8428	392985.496	398116.4411	432129.9222	462734.2834
Oblongolide	154135.0131	157931.0044	152635.4983	150502.3497	166715.106	167151.3391
Ochrolifuanine A	3352547.588	2029060.647	1896812.574	3616371.944	3857813.897	2210496.331
Octhilinone	210354.9027	272231.8561	228749.2128	190375.9253	227351.2976	265333.4688
Octopine	223645.4338	22909.02593	20469.60112	234940.3188	236336.0757	25335.31366
Olopatadine	26184.35074	452547.6596	392847.4209	28946.58304	254333.1903	443470.9523
Olsalazine	160433.1298	173277.4907	166946.9238	169175.5724	170978.1795	183045.2511
omega-Carboxy-N-acetyl-LTE4	173819.0701	189734.5958	153502.9285	179377.9033	203498.2047	191680.9392
Ondansetron	714766.6385	632600.9842	601238.6596	770300.7096	821949.7587	652512.3804
Osthol	245243.176	303626.2959	286581.6042	257145.6851	268532.0171	319617.5531
Ouabain	195851.1079	210296.3506	199788.0267	209819.5136	247483.8812	246249.832
Oxandrolone	163603.478	170216.5592	157387.0666	171955.9752	170479.9748	175771.9151
Oxyphencyclimine	236084.6818	282795.7821	281436.0122	260067.5149	275029.02	305551.6921
Paliperidone	236092.6364	231761.1464	218780.5228	259923.3029	267710.6305	243719.6473
Pandamine	8720354.573	3617528.566	3427157.872	9316328.496	9952379.131	3963840.995
Pantetheine	368459.9528	585130.4306	537124.6952	412211.0348	440567.2754	619029.2657
Parillin	124592.8955	151704.1777	141026.697	152431.8026	166244.2485	171323.8905
Patellamide A	213680.4997	190175.6557	156638.4001	220307.0285	245590.0307	210970.7823
p-Coumaroylagmatine	469158.5074	269200.9483	258997.1318	503591.3445	543626.1354	284298.1239
PD 123177	216476.7478	229728.2528	217327.2278	226077.9639	238372.4486	243814.5435
Pedilstatin	191584.2598	563017.7295	498548.0006	222084.2783	230484.9409	606277.9643
Penicillin G	153379.725	143547.9884	167884.1421	157287.0785	188934.8176	180231.7444
Phalaenopsine T	22054.14541	321048.4093	305337.6618	24456.06187	28802.54043	346028.5014
Phaseollidin	291874.285	241201.2721	249284.9501	319432.8831	343681.1042	264109.1375
Phenanthrene-9,10-oxide	288875.9443	270554.8608	256046.3159	307371.4814	320001.5526	269826.4757
Phospho-anandamide	524401.0537	684225.613	636503.9699	555261.2028	604694.2785	767620.9263
Phosphodimethylethanolamine	255698.7499	131205.4847	118477.2903	267086.705	306001.3304	163306.4949
Phytyl diphosphate	214657.2183	211114.9715	197258.9948	226978.0528	248859.4246	224513.5706
Pilocarpine	422046.4056	409098.1434	366482.2699	431649.0898	468379.1911	406584.652
Pimelea factor P2	171506.5341	186122.8191	181712.9689	177243.0723	200402.6262	200149.1961
Pioglitazone	129579.37	165798.355	167290.3647	163879.6293	169015.8482	175962.8769
Pirbuterol	163484.0658	168479.8809	165653.5295	156360.9132	172558.8192	175061.8121
Plakortic acid	156702.7603	158208.1761	153043.5216	158433.223	161041.0916	160837.0676
Polhovolide	566962.0714	434871.9643	426839.1391	597116.0076	635131.1499	473511.859
Polysulfide	117304.3806	146001.0377	117466.341	183882.0796	134033.6859	116101.9465
Porphobilinogen	405220.5565	502216.843	474050.7585	435724.8649	469098.7366	516772.5051
Prednisolone tebutate	184945.2942	212582.4203	212816.5862	192460.9734	200791.0658	231290.6325
Prephytoene diphosphate	183322.6799	241184.2913	226812.2959	189175.2174	204589.8454	265352.7774
Proansamitocin	1444726.34	3127601.448	2973468.58	1538145.158	1662232.325	3454981.497
Procarbazine hydrochloride	185587.9338	204135.176	196416.4306	200199.8733	221323.0873	211667.1503
Prochlorperazine	171906.0648	161854.9697	138237.4619	180408.4017	194568.4973	165745.8749
Pronethalol	256565.416	239562.9863	222239.8829	269036.1376	282365.0402	228788.3958
Propazine	1453571.01	1331985.094	1233821.159	1537812.251	1676847.174	1368189.058
Prostaglandin F1alpha	190402.578	197985.8169	186763.4316	190626.1984	196586.5122	202552.6647
Protoveratrine B	148169.1248	177329.0409	176688.7421	174262.2079	185737.8119	199361.456
Psicofuranine	137054.3167	170557.8457	148955.8018	156558.8001	172455.1993	166623.2136
Pyraclofos	125607.0348	159298.6399	155803.2208	157496.4586	158916.7657	165896.3455
Pyridoxamine	455251.6703	463080.3023	424815.8396	474191.5681	506592.2085	459690.1173
Pyridoxine	154163.4032	126749.9987	148841.3663	133004.7216	165789.2349	157669.6012
Pyriminobac	163866.8517	168289.363	143642.5337	165538.2435	171227.2328	183713.8247
Pyrvinium	321585.7017	254591.9362	245060.5239	337164.1204	367378.8757	270529.2411
Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]	151712.9762	169408.5641	126533.8466	162011.2101	167799.8445	167355.5439
Radium-226	135119.4702	128631.3586	119982.4615	148494.7177	143088.5972	143290.2762
Red chlorophyll catabolite	201657.2066	197322.2826	188298.4725	217191.2746	239800.0197	222763.2185
Remikiren	198981.4229	225260.9926	193727.5082	207437.4741	247760.1468	244267.5662
Rescinnamine	355150.9922	593241.7611	506703.1245	374118.6396	418644.1624	606108.7165
Ribostamycin	219247.4865	219444.1168	189107.9523	230337.8368	257828.8153	237335.7494
Rifamycin	181692.3842	187051.5392	177440.511	187285.6656	212984.5877	217890.2462
Rivastigmine	152833.6505	169481.431	157550.9936	161680.6879	162959.8274	166055.9376
Ruspolinone	158259.8441	172565.0808	149832.2641	162490.3239	164982.9644	162852.7426
Rutaevin	179227.6237	183675.8119	166618.1654	184110.6016	200988.2571	198492.9263
S-Adenosyl-L-methionine	148609.978	161997.0508	156561.6518	163225.8672	168060.2041	166756.9864
Salidroside	183880.6033	188794.9265	178559.5102	187795.6826	204274.3983	196062.0582
Secogalioside	155423.2724	157877.4149	151586.1805	155521.9333	162687.0371	169224.0308
Selagine	243345.5822	206146.2292	196510.5406	255410.157	268170.1953	214833.6977
Senkirkine	398152.9582	339938.3339	321384.7464	431123.5122	455896.4743	369671.6562
Sertraline	148514.2682	162237.4435	153463.5589	144647.0544	157685.643	158072.3694
Sophoranone	252908.3491	252565.2997	245987.0282	282847.6217	309052.0443	281106.2598
Spiradine A	320466.609	193369.3938	181206.1845	329170.3714	354547.2512	217606.3102
Spironolactone	860071.6405	442780.1556	418531.4427	898215.4111	990789.9232	485083.3221
SQ 26180	122914.7787	151011.2414	128014.7716	154831.5233	164692.0717	155481.262
Staurosporine	203302.1567	221976.6988	211121.4933	212605.0737	227102.1421	242528.2371
Stovaine	155854.1709	168488.0633	161378.1229	151550.1316	160467.0593	163743.0884
Streptothricin F acid	278424.0245	322488.0179	305062.3688	304027.9602	335150.0872	346147.0813
Sudan I	191457.1451	173205.3969	172060.6659	198531.8348	186290.4903	171196.0069
Sultopride	206203.0587	218812.0769	194291.2604	213853.7862	252264.2366	233340.6374
Taurolithocholate	173018.6785	256933.3107	258354.4216	184374.1799	197951.3685	283939.2217
Taxiphyllin	159747.2582	138143.3621	153946.9684	190396.6622	203213.1687	160420.5938
Terpendole I	279567.0039	302598.2515	281919.4928	293280.3401	326813.2086	325262.3775
Tetrabenazine	203281.7341	53897.18875	364080.3704	195395.3149	225531.228	44415.39905
Tetrahydroharmine	274658.9116	179290.4206	155765.2452	301141.5933	315654.1347	183515.4169
Tetrahydropalmatine	191301.3845	197978.66	184862.1382	201731.1015	223237.7736	202249.3158
Tetraneurin A	175324.6384	190478.5717	163641.0172	188995.9666	197239.7663	194688.5301
Thapsigargin	184070.8875	202463.6786	184865.1525	190724.3692	213012.2995	218165.9394
Thiamine aldehyde	160041.9317	144995.1545	162026.9386	162776.1586	158787.4146	169254.0821
Thiethylperazine	184242.5751	186780.3043	174190.6414	187763.4002	196342.9272	193314.5824
THTC	342493.9281	309836.59	269511.7403	400641.6814	415419.1596	266094.8628
Tirofiban	563594.4791	503178.6968	474726.1254	600417.2116	647727.3083	541909.1483
Tolmetin sodium	156867.998	169204.4484	158204.591	161139.6107	168641.8993	163789.65
Toonacilin	692651.6744	1386396.464	1317916.855	753009.3231	806443.7729	1513490.736
Toxyl angelate	182718.691	225024.7232	206266.1488	192213.81	212423.3685	231357.5046
trans,trans-Farnesyl phosphate	19694.67764	580586.4272	525670.9303	47580.98476	54130.98866	609443.0621
trans-4-Hydroxystilbene	152528.245	178956.4832	139213.9343	177790.0464	185545.2845	163811.2654
trans-Cinnamate	249929.8147	266235.0153	278466.5345	296936.1184	290519.8492	299025.7368
Triadimefon	164918.3168	161772.2816	141890.8382	181802.0429	167614.474	158749.437
Triamcinolone hexacetonide	271287.4341	262504.1247	247279.1426	286656.3875	301793.2528	284673.3533
Trimethobenzamide	260164.9271	329079.8794	291837.1051	273577.1657	301759.0518	354279.2991
Trimetrexate	202612.7974	208045.006	198099.7062	233020.2983	233009.0061	217224.6243
Tropine	134177.9779	146542.6723	140590.8603	150750.1636	149307.0753	148973.0025
Trp-P-2	143453.3439	156946.2223	129506.6243	138314.508	170064.0818	130298.1202
Trypanothione	941859.7506	849438.2946	834394.6686	992350.7464	1064389.93	949238.341
Tryprostatin A	166119.1034	303752.1126	283136.4518	172963.9074	180787.67	309177.7172
Tubulysin A	169087.2227	183549.0244	156955.7956	181058.3218	203937.7142	205135.8374
UCL 1684	250167.9562	218882.5579	208117.6897	265916.5073	288054.3593	240439.5069
Uracil	120714.947	140085.9677	127907.8676	115129.3759	166659.8458	126216.2959
Uridine	200307.6002	218728.1497	202691.8931	208606.2824	224662.9164	234090.7695
Valtratum	308849.3665	269075.0797	21304.67935	314305.5597	340131.2218	31225.86517
Verapamil	161504.247	195809.3831	185448.5475	170248.4472	178957.6301	203142.8805
Veratridine	2039324.807	3128457.164	3072849.352	2191356.775	2345304.252	3560545.099
Verruculogen	180313.6156	193207.4493	184304.8797	189476.2642	215617.8323	210307.0034
Viguiestenin	239444.5802	235643.0036	212222.3222	249794.9333	267138.9937	249205.439
Vincamine	462991.9199	399594.9899	370425.7546	485745.2068	521475.523	416673.8108
Virginiamycin S1	152694.6466	170178.909	159692.5445	164728.2107	182915.4968	191285.0364
Vomilenine	264837.0624	247733.6901	228095.7049	278858.6407	303608.8003	260915.1293
WIN I(S)	1415750.692	11568.0416	63470.7614	1513539.787	1637373.244	74526.64075
WIN VI	209078.5103	208264.7205	202962.3398	234319.9017	246423.7067	218265.5806
Xamoterol	807254.6963	780713.3668	722119.132	857027.3799	947378.2082	812026.1702
Xanthan	170464.3845	181864.8065	154619.9782	173374.4592	176959.0552	185107.9904
Xylobiose	175327.1271	187502.1375	169579.5187	195242.0904	198970.6984	189587.8115
Zalcitabine	304119.8669	50777.66227	48152.32797	327765.0727	341016.4224	50899.77396
Zanamivir	176732.3419	208195.2219	199738.0788	184429.5279	195458.2904	212570.9276
Zeatin	272489.9504	180302.6386	175455.4688	313800.774	325009.3791	176111.0111
Zolpidem	283028.7895	307029.4687	293939.2319	285241.403	319570.8688	324267.3689
Z-Tyr-Leu-NHOH	236624.2322	264822.8215	233384.9306	258088.2772	289120.4123	302939.2161
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
(-)-Apparicine
(3-Arylcarbonyl)-alanine
(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid
(9Z,12Z)-(8R)-Hydroxyoctadeca-9,12-dienoic acid
(Ac)2-L-Lys-D-Ala
(Ac)2-L-Lys-D-Ala-D-Ala
(R)-(Homo)3-citrate
(R)-2-Methylimino-1-phenylpropan-1-ol
(S)-Malate
(S)-Scoulerine
1,2-Dehydroreticuline
1,2-Diamino-4-nitrobenzene
1,4'-Bipiperidine-1'-carboxylic acid
1,8-Diazacyclotetradecane-2,9-dione
10-Deacetyl-2-debenzoylbaccatin III
10-Deacetylbaccatin III
12-Keto-leukotriene B4
12-OPDA
12-trans-Hydroxy juvenile hormone III
15beta-Hydroxy-7alpha-mercapto-pregn-4-ene-3,20-dione 7-acetate
16alpha-Hydroxydehydroepiandrosterone
16-Epivellosimine
17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol
17-Methylmorphinan
19-(4-Hydroxyphenyl)nonadecanoyl adenylate
1-Acetylaspidoalbidine
1-Carbazol-9-yl-3-(3,5-dimethylpyrazol-1-yl)-propan-2-ol
1-Naphthylacetylspermine
2-(4-Methoxyphenethyl)chromone
2,3-Dihydrothienamycin
2,4-Dioxotetrahydropyrimidine D-ribonucleotide
2,5-Dichloro-4-oxohex-2-enedioate
2-[2-(4-Pyridinyl)-1-butenyl]phenol
20-Oxo-5-O-beta-mycaminosyltylactone
2'-Dehydrokanamycin A
2-Hydroxyestrone
2-Methyl-4-chlorophenoxybutyric acid
2-Naphthylamine
2-Oxo-7-methylthioheptanoic acid
2-Oxoglutaramate
3,3'-Dichloro-4,4'-diaminodiphenyl ether
3,3-Difluoro-17-methyl-5alpha-androstan-17beta-ol
3,4,3'-Tri-O-methylellagic acid
3',4'-Anhydrovinblastine
3,4-Diphenyltetrahydrofuran
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate
3beta-Fluoroandrost-5-en-17beta-ol
3'-Demethylstaurosporine
3'-Deoxydihydrostreptomycin
3''-Hydroxy-geranylhydroquinone
3-Hydroxykynurenamine
3-Methyleneoxindole
3-Methylguanine
3-Methylindolepyruvate
3-Phosphoglycerol-glutathione
4-(Hydroxylamino)-N,N-dimethylaniline
4,4'-Diapolycopenedial
4,4-Disubstituted cyclohexenone
4,4'-Methylenediphenyl diisocyanate
4,6-Diamino-5-formamidopyrimidine
4-Amino-4-deoxychorismate
4-Dimethylallyl-L-abrine
4-Hydroxymethylphenylhydrazine
4-Methylene-L-glutamine
4'-O-Demethylsordarin
4-Phenethylphenol
5-Acetylamino-6-formylamino-3-methyluracil
5-Amino-6-(1-D-ribitylamino)uracil
5-Guanidino-3-methyl-2-oxopentanoate
5-Hydroxyindoleacetylglycine
5-Hydroxyindolepyruvate
5-Hydroxy-L-tryptophan
5-Hydroxymethyldeoxycytidylate
5-O-Methylembelin
5-O-Methyl-myo-inositol
6-(1,2,3,4-Tetrahydro-6-methoxy-2-naphthyl)-2(1H)-pyridone
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone
6-Acetamido-3-oxohexanoate
6-Acetophenazine-1-carboxylic acid
6-Acetylpicropolin
6beta-Hydroxy-17beta-estradiol
6'''-Deamino-6'''-oxoparomomycin II
6-Hydroxypseudooxynicotine
6-Oxabicyclo[3.1.0]hexane-2-undecanoic acid methyl ester
7,8-Dihydromethanopterin
8-Amino-7-oxononanoate
8-Oxodeoxycoformycin
9,10-Dihydroergocornine methanesulfonate
9alpha-Fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate
9-Oxononanoic acid
Acadesine
Aconifine
Acronycidine
Adouetine Z
Agrimophol
Ajmaline
Ajugalactone
Akuammine
Alangicine
Alloxydim
alpha,alpha'-Trehalose 6-phosphate
alpha,beta-Didehydrotryptophan
alpha-Eucaine
alpha-Ionone
Amaryllisine
Americine
Amprenavir
AM-toxin I
Ancistrocladine
Androst-4-ene-3beta,17beta-diol diacetate
Angiotensin IV
Annolobine
Anopterine
Antioside
Apoatropine
Aprobarbital
Asclepin
Aspergillic acid
Astemizole
Asukamycin
Atalaphylline
Athamantin
Atractyloside A
Atrazine
Azafrin
Balofloxacin
Baptifoline
Beiwutine
Belladine
Benazeprilat
Benzo[b]fluorene
Benzyl viologen
Berbamunine
Bergenin
Betamethasone
Biocytin
Biotin
Bis(1-aziridinyl)morpholinophosphine sulfide
Bisphenol B
Bitolterol
Boc-Asn
Borreline
BQ 123
Buclizine
Butabarbital
Butorphanol
Calafatimine
Calophyllolide
Candicidin D
Carapanaubine
Carnosine
Carpipramine maleate
Carvedilol
Ceceline
Cerulenin
Cetraxate
Chamazulene
Chanoclavine-I
Chaparrin
Chloramphenicol palmitate
Chlorophyllide
Chloroquine
Chrysene
Cicutoxin
Cinncassiol C3
Ciprofloxacin
Clemastine
Codonocarpine
Coformycin
Compactin diol lactone
Compound III(S)
Compound IV
Convallasaponin A
Cortisone
Cotylenin F
Coumestrol
Cryptopleurine
Cucurbic acid
Cucurbitacin B
Curcumin diglucoside
Cyclo[(Z)-alpha,beta-didehydrophenylalanyl-L-leucyl]
Cymarin
Cynometrine
Cyphenothrin
Cytarabine ocfosphate
DAMGO
Deacetylcolchicine
Deacetylvindoline
Deamino-alpha-keto-demethylphosphinothricin
Deaminohydroxyblasticidin S
Decoside
Deethylatrazine
Dehydroemetine
Deltaline
Deoxyadenosine
Deoxyguanidinoproclavaminic acid
Deoxylimononic acid D-ring-lactone
Dermorphin
Desacetoxyvindoline
Deslanoside
Destomysin
Dethiobiotin
Devapamil
Devazepide
Diclomezine
Diethyl phenyl phosphate
Dihydrozeatin riboside
Dimetacrine tartrate
Discadenine
Distigmine
Disulfiram
D-Lysopine
Dodecanamide
Dodemorph
dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose
DTP
Echitovenine
Ectoine
Elatine
Emetamine
Enalapril
Ergonovine
Erythratidine
Eseramine
Estrone
Ethylketocyclazocine
Etodolac
Falaconitine
Fasoracetam
Febrifugine
Fenamiphos
Fenapanil
Fexofenadine
Finaconitine
Flumetover
Fluocinonide
Fluorene
Fluphenazine enanthate
Flutriafol
Fosinoprilat
Fulvine
Gallopamil
gamma-Glutamyl-beta-aminopropiononitrile
gamma-Glutamyl-gamma-aminobutyraldehyde
Gemfibrozil
Geranyl phosphate
Gibberellin A1
Gibberellin A20
Gibberellin A44 diacid
Glaucarubolone
Glutathione disulfide
Glycochenodeoxycholate 7-sulfate
Gomisin D
Goniodomin A
Granisetron
Guanidinoproclavaminic acid
Guanine
Hedamycin
Hellebrigenin 3-acetate
Herbimycin
Hetisine
Humilixanthin
Hydnocarpic acid
Hydrocortisone caproate
Hymenoxon
Hypoxanthine
Ibutilide
Imazaquin
Indole
Inflexin
Irbesartan
Irinotecan carboxylate
Iriomoteolide 1a
Isobrucein A
Isocarbamid
Isodomedin
Juvenile hormone II acid
Kanamycin B
Kanokoside A
Karwinaphthol B
Kikkanol A
Kolaflavanone
Kyotorphin
L-Alanyl-gamma-D-glutamyl-L-lysine
L-alpha-Acetyl-N,N-dinormethadol
Lappaconitine
L-Asparagine
Lemobiline
Leucyl-leucyl-norleucine
Leu-Gly-Pro
Leukotriene D4
Leukotriene E4
Levetiracetam
L-Formylkynurenine
LG 100268
Limonoate
Linamarin
Lincomycin
Lindheimerine
Lipoate
Lividomycin B
L-Kynurenine
LL-2,6-Diaminoheptanedioate
L-Leucine
L-Lysine
L-Lysine 1,6-lactam
L-Methionine
L-Mimosine
Lolitrem B
Loperamide
Lophocerine
Lovastatin
L-Phenylalanine
L-Tryptophan
Maculosin
Magnocurarine
Magnoflorine
Mahanimbine
Mannopine
Mascaroside
Mefenacet
Mefenamic acid
Megastachine
Meleagrin
Metaxalone
Methaqualone
Methyl 2-diazoacetamidohexonate
Methyl acetyl ricinoleate
Methylprednisolone acetate
Metocurine
Metolachlor
Mevastatin
Mirtazapine
Morellin
Morindaparvin A
Morphinone
Morusin
Mycinamicin VI
N-(Acetyloxy)benzenamine
N(beta)-Epoxysuccinamoyl-DAP-Val
N,N-Didesmethyltamoxifen
N1,N8-Bis(sinapoyl)spermidine
N1-Acetylspermidine
N2,N5-Dibenzoyl-L-ornithine
N4-(Acetyl-beta-D-glucosaminyl)asparagine
N6-Methyl-2'-deoxyadenosine
N-Acetyl-beta-D-glucosaminylamine
N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-L-Ala-D-glutamyl-6-carboxy-L-lysine
N-Acetylleucyl-leucyl-methioninal
N-Acetylleukotriene E4
N-Acetylmethionine
N-Acetylornithine
N-Acetylpuromycin
N-Acetylserotonin
Naltriben
Naproanilide
Naproxen
N-Caffeoylputrescine
Nebramycin 5'
Nebularine
Neostigmine methylsulfate
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine
N-Formyl-norleucyl-leucyl-phenylalanyl-methylester
Nicotinate
Nicotyrine
Nitrilacarb
Norsanguinine
Nortriptyline
Nystatin A3
OA-6129 B1
OA-6129 E
Obacunone
Obamegine
Obliquine
Oblongolide
Ochrolifuanine A
Octhilinone
Octopine
Olopatadine
Olsalazine
omega-Carboxy-N-acetyl-LTE4
Ondansetron
Osthol
Ouabain
Oxandrolone
Oxyphencyclimine
Paliperidone
Pandamine
Pantetheine
Parillin
Patellamide A
p-Coumaroylagmatine
PD 123177
Pedilstatin
Penicillin G
Phalaenopsine T
Phaseollidin
Phenanthrene-9,10-oxide
Phospho-anandamide
Phosphodimethylethanolamine
Phytyl diphosphate
Pilocarpine
Pimelea factor P2
Pioglitazone
Pirbuterol
Plakortic acid
Polhovolide
Polysulfide
Porphobilinogen
Prednisolone tebutate
Prephytoene diphosphate
Proansamitocin
Procarbazine hydrochloride
Prochlorperazine
Pronethalol
Propazine
Prostaglandin F1alpha
Protoveratrine B
Psicofuranine
Pyraclofos
Pyridoxamine
Pyridoxine
Pyriminobac
Pyrvinium
Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]
Radium-226
Red chlorophyll catabolite
Remikiren
Rescinnamine
Ribostamycin
Rifamycin
Rivastigmine
Ruspolinone
Rutaevin
S-Adenosyl-L-methionine
Salidroside
Secogalioside
Selagine
Senkirkine
Sertraline
Sophoranone
Spiradine A
Spironolactone
SQ 26180
Staurosporine
Stovaine
Streptothricin F acid
Sudan I
Sultopride
Taurolithocholate
Taxiphyllin
Terpendole I
Tetrabenazine
Tetrahydroharmine
Tetrahydropalmatine
Tetraneurin A
Thapsigargin
Thiamine aldehyde
Thiethylperazine
THTC
Tirofiban
Tolmetin sodium
Toonacilin
Toxyl angelate
trans,trans-Farnesyl phosphate
trans-4-Hydroxystilbene
trans-Cinnamate
Triadimefon
Triamcinolone hexacetonide
Trimethobenzamide
Trimetrexate
Tropine
Trp-P-2
Trypanothione
Tryprostatin A
Tubulysin A
UCL 1684
Uracil
Uridine
Valtratum
Verapamil
Veratridine
Verruculogen
Viguiestenin
Vincamine
Virginiamycin S1
Vomilenine
WIN I(S)
WIN VI
Xamoterol
Xanthan
Xylobiose
Zalcitabine
Zanamivir
Zeatin
Zolpidem
Z-Tyr-Leu-NHOH
METABOLITES_END
#END