metabolite_name	Left_Retina _1_POS	Left_Retina_2_POS	Left_Retina_3_POS	Left_Retina_4_POS	Left_Retina_5_POS	Left_Retina_6_POS	Right_Retina_1_POS	Right_Retina_2_POS	Right_Retina_3_POS	Right_Retina_4_POS	Right_Retina_5_POS	Right_Retina_6_POS
Zonisamide	0.148587193	0.044413096	0.066490055	0.02836385	0.989458412	0.223845288	0.175444228	0.088301123	0.169705328	0.704433146	0.02999301	0.067099643
(+/-)8(9)-EET	2.546006577	1.958074943	0.578813204	1.112645559	0.977647201	0.935262942	0.931587697	1.778442527	1.140274472	1.836501136	1.056094102	1.460114883
beta-Ionone	7.900724239	1.752008885	2.130112588	2.377268385	0.14055756	4.723278903	2.848560364	0.562559609	0.668111158	1.386303931	5.162384087	3.149286817
Oxibendazole	67.98715474	43.14216168	33.10430009	49.49131874	65.70213496	26.28582631	73.07951251	83.35262624	71.13047798	27.67452607	32.64005324	103.213015
"1,2-dihydroxyheptadec-16-yn-4-yl acetate"	1.31492067	2.224542521	0.755967689	1.012337269	1.245266378	1.35059726	0.349652156	1.194494229	0.633566973	0.478031575	2.04523777	1.699871537
2-Phenyl-4-pentenal	18.27307861	5.571365651	0.942323028	0.38795688	0.595053651	9.492523157	1.362208045	3.813108009	3.562412665	0.390316761	11.77078664	4.099207018
"(5alpha,6alpha)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6,14-diol"	0.245335523	5.720242794	0.166283404	1.730876424	0.776472357	0.138063376	4.064178599	0.435606561	0.433021062	0.22880535	0.262364901	0.558693156
(R)-N-Methylcoclaurine	0.397510359	6.695636463	0.325832569	2.084652004	0.981407757	0.230375921	4.793056085	0.642550446	0.713188569	0.362026223	0.408931989	0.67579816
KJ9800000	49.87571774	42.12454036	33.99350014	32.19461515	51.02999275	29.87710508	49.03035642	63.76922374	69.99374728	48.45003207	46.62505083	61.20601455
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate	10.6100944	9.048994478	7.397438907	9.280860997	10.4708334	5.651063044	11.45661133	12.92084529	10.9214843	8.459938741	6.134101068	12.62570514
3-BHA	6.249991272	14.52513708	3.628334136	20.56378407	11.02040856	3.975942886	29.90678096	1.749049821	9.260114742	5.914960659	9.703056769	15.29253236
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate	2.011502919	2.287094479	1.449904146	3.726682998	3.400618469	1.078659149	8.311862928	1.579338896	2.940805371	1.555399606	1.75610512	3.517880585
Carbofuran	3.516219062	7.027452656	3.437210842	9.691334445	4.894607937	1.744751278	142.3217555	6.262046696	6.651780942	4.159082317	6.095093325	8.037465179
"Benzoyldehydro-2,3-dihydroxy-benzone"	1.196340466	62.11946227	1.799920442	63.39093535	9.960775269	1.510323223	169.221607	4.618985609	2.643923777	1.612711699	4.293710657	6.903987916
(-)-trans-Carveol	2.425347912	2.898955827	1.551392872	4.491010575	2.573733173	0.957942665	7.280342324	5.431489235	1.454720214	2.99288345	4.354006909	3.8230543
Hexatriyne	2.33103525	2.38085717	1.71187334	1.124010564	3.671152291	1.524300543	1.609479472	4.132517674	3.162538202	2.022044767	2.386713632	4.384994007
2172	0.647375691	2.22096634	0.446949172	2.008982174	0.870640919	0.490891379	2.002591614	1.043191607	0.797703756	0.611651951	0.714955685	1.237768947
Anthranil	5.451237421	9.004819737	6.094452799	3.556550411	8.570599979	3.168118622	5.55058735	14.28672217	10.94642747	7.96159697	8.099781382	16.05210324
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid	1.497419005	2.877669353	2.398143494	1.519647462	1.98847327	1.14227939	3.482050954	4.467109798	2.09751272	1.422516081	3.768412775	6.204545613
metominostrobin	41.59701606	38.07138418	34.17220289	2.562992514	44.1564673	31.60831373	1.727106023	80.10118919	55.42574341	49.57126006	42.39624791	71.72924915
Medroxalol	48.81436493	43.626126	59.95042302	16.16343316	63.43435915	16.22655807	34.56077395	152.3316741	147.0758325	63.36894731	41.49545768	75.35863
"N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide"	0.471062287	2.51475548	0.139773581	1.955290454	0.658164975	0.27616764	8.034765544	0.269217859	0.771917819	0.443261022	0.509107997	0.722948111
Piperonylonitrile	7.264451199	13.71728799	4.766818126	19.06025608	12.52286358	9.071098348	30.03459862	9.824641568	7.847567974	5.138301024	9.232619204	14.26241449
2-amino-3-({[1-(dimethylamino)-1H-pyrrol-2-yl]methylidene}amino)but-2-enedinitrile	398.8092612	442.9604982	469.097845	178.3203165	319.8486091	137.4146445	539.4217763	855.4035773	920.7682882	390.3535623	313.6413865	471.2815807
Vinylbital	1331.581686	1484.546924	1464.395147	572.0687528	1090.799506	431.5942602	1729.009274	2764.105725	2963.932546	1206.998105	1046.266307	1466.363723
N-Acetyl-L-phenylalanine	1331.581686	1484.546924	1464.395147	572.0687528	1090.799506	431.5942602	1729.009274	2764.105725	2963.932546	1206.998105	1046.266307	1466.363723
robustine	0.561093638	3.714069215	0.430175581	6.511966597	0.740843038	0.357027015	13.71579776	0.928983287	0.765569659	0.523212936	0.61701049	0.985181562
Dexamisole	1517.396437	1333.611018	1142.316036	1183.288032	1683.373147	635.4789082	1754.39964	1908.473778	1881.677648	768.2822559	1133.179799	2315.664308
2-Methylhippuricacid	20.74728231	38.94258451	14.27547527	60.15194822	40.97360384	21.90755576	83.93950765	26.83243043	25.22333502	15.20354116	18.89957144	30.06317534
Bis(4-ethylbenzylidene)sorbitol	147.2311186	99.70256443	61.58482689	70.58824503	83.84905424	66.61893021	81.14446047	130.880636	118.7708013	78.38670718	124.7525919	138.581803
8'-Hydroxyabscisate	8.073257265	8.842260066	3.191251595	6.435640568	3.053978485	4.047870582	16.62561847	5.447013065	6.03314817	4.564609412	5.166328848	7.886733422
Indane	21.75201124	19.33983691	16.21710403	15.64837022	15.19229567	11.1499885	22.71960565	19.16193317	20.05513054	13.24939372	19.34829846	22.09253691
Dimethylaminopropionylphenothiazine	33.28455317	18.79465848	13.82116157	14.47532997	37.47640763	16.54869346	31.0100474	35.8001877	28.07272048	13.47633329	13.61913343	52.16555009
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one	49.94115737	37.8231553	24.35479767	23.34810915	23.937807	21.6094587	31.07733115	39.94950096	40.10540665	26.45785197	42.76869645	45.8826169
N-Phenylacetyl pyroglutamic acid	1.314574159	58.76433208	1.12339495	44.96659829	8.401273498	1.193901412	149.1051768	4.849345865	1.754535546	1.143566044	5.204878295	5.260904263
"5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one"	1.314574159	58.76433208	1.12339495	44.96659829	8.401273498	1.193901412	149.1051768	4.849345865	1.754535546	1.143566044	5.204878295	5.260904263
Botrydial	1.17179764	1.852705462	0.96581807	1.000453986	1.034061688	1.635283459	2.445666133	2.052147266	0.885953241	1.87495531	3.390374808	3.219944051
6-methyl-4-(morpholinomethyl)-2H-chromen-2-one	0.506036612	15.81453921	0.39748258	9.495526248	2.527405006	0.286876545	37.19589167	1.845544628	0.841197968	0.49768833	1.41605122	2.298731818
CU5774000	3.813299385	11.26588189	8.47575571	8.080014617	5.21408843	2.583313487	24.1872448	5.820183037	6.805190321	4.062478284	4.679592536	10.22370072
3-(Isothiocyanatomethyl)-1H-indole	4.208562287	4.012624978	2.364564171	3.808652964	5.091291028	1.901575879	5.317993847	5.074722617	5.677730685	1.789177104	3.034417405	6.246632805
1-{4-[(3S)-3-(1-Methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-1-piperidinyl}ethanone	1.217747991	1.828676683	2.034682203	0.163812084	2.449856757	0.570102315	4.296070804	3.920407204	1.707599673	2.181612372	3.776944582	4.192597557
Aniracetam	135.1633167	1160.711021	73.99395243	1322.329861	464.4552123	138.8781867	3075.343895	219.3223651	154.3836646	92.62934216	210.6804623	383.2946061
5_6-Dihydroxy-3-methyl-2-oxo-1_2-dihydroquinoline	1.642775638	15.53878463	1.037737068	18.46938458	4.465939422	1.40317639	42.78392411	3.113415559	1.737108071	1.227107212	2.362830353	3.799800713
N-Tridecanoylglycine	0.091181384	0.870748578	0.328868348	0.10394835	0.569544046	0.769951018	0.225382154	14.95944259	0.806959681	3.172241618	2.846404847	1.159026959
NP-012972	0.14689656	0.140275535	159.4042995	0.33405405	0.105075381	0.106791628	0.546800439	0.126806587	0.482122402	0.915331864	0.154268526	0.574986725
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate	5.623841085	8.309528013	12.4230775	7.233656905	8.512301527	3.624718345	20.13610005	9.006834163	3.772345944	9.503647617	9.305197423	9.58048864
7-deoxyloganetin	1.500138387	1.923758399	2.203293911	3.581957988	1.404184492	0.969244867	8.157035609	2.29085596	1.747393413	1.596681773	3.556761065	4.978341039
3-Methylglutarylcarnitine	2.41014869	3.324283697	2.583866519	3.893559153	3.964978515	1.940101508	8.838810132	4.133283083	3.157629282	4.030989014	3.433490983	8.6348252
"Dimethyl 4-methyl-5-phenyl-1H-pyrrole-2,3-dicarboxylate"	0.170412797	34.9632653	0.098706699	24.91928013	3.599600957	0.095862335	75.41989082	0.4271051	0.204100032	0.15212803	0.523926381	2.642340412
2-Methyl-6-oxohepta-2_4-dienal	4.713530075	5.329310001	9.338648842	4.713444732	5.01541701	2.830055277	2.943564819	4.383978932	1.472440783	5.315611422	1.119976617	10.33059901
1_3_5-trimethoxybenzene	3.555616343	8.829210157	6.533923653	7.920509456	8.109403869	3.227894167	22.09130941	10.62945776	8.052842692	9.133399726	6.967740588	17.22480263
Valerophenone;1-phenylpentan-1-one	0.396479389	4.933057552	4.277545569	4.238594862	1.455699782	0.904962002	9.970379877	3.666858128	0.215645398	2.407675323	2.960006767	4.440814768
lycopsamine	1.503315275	4.354368927	0.536791632	1.97086661	3.494350101	1.829051991	9.516032192	2.444184443	2.548060498	1.663458099	1.085928008	4.76716758
Catechol;1_2-Dihydroxybenzene	3.40819522	6.879598998	1.305019695	7.869705353	3.346893027	1.430353172	13.04889672	3.310055051	4.973185833	2.34377558	2.749596551	6.295014496
"13,14-dihydro-15-keto-tetranor Prostaglandin F1?"	0.394127198	0.293983173	31.32481606	0.313725843	0.391174336	0.221382799	0.494095104	0.501719437	0.509245388	0.35436891	0.390583439	0.530075179
2-Methylnicotinamide	0.226971652	0.200986564	0.164888813	0.150170179	0.224882279	0.128790046	0.285041637	34.93038006	0.290829411	0.687598373	0.2253571	0.30589545
"methyl 3,5-ditert-butyl-4-hydroxybenzoate"	0.375007342	1.98167594	40.14091197	1.174066248	0.370501089	0.225047947	1.869629421	0.743924276	0.482332181	0.930431066	0.558177724	0.288967515
Ethylcyclopentenolone	0.63220167	3.37287402	6.014400389	1.222960283	2.194328655	1.447197251	4.178201056	1.02206121	3.223238528	2.827219965	2.733807023	5.250358617
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime"	6058.903101	4914.853018	3018.023283	4181.658075	6326.586912	3772.722375	6545.855592	7664.393258	6894.624911	5218.467867	4957.811839	7796.916989
NP-008563	1.626398426	0.901153569	254.7576876	0.45990389	0.477445966	0.43501728	0.611298846	0.6151755	0.619060143	0.438498898	0.716722185	0.644381714
"5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one"	34.92188927	30.12219832	21.61309385	24.34588124	44.31815792	23.06968385	31.22976904	53.85833125	51.20494043	33.40251637	28.4613323	42.42346551
DD9275000	232.7476409	189.1452582	151.3614982	82.29815262	447.0559363	213.2746878	565.7964054	289.4235484	262.0181275	252.0579931	166.945658	353.5065883
4-Acetamidobenzoic acid	269.2560183	287.6344383	166.3797388	155.7247131	280.4937293	140.0747064	308.9572197	519.0691073	463.2472244	266.2052766	241.2124522	349.0241333
"(5Z,8Z)-5,8-Tetradecadienoic acid"	6.669553104	6.121760921	20.90179171	5.053065387	7.622492369	4.286050391	6.006358766	9.412832019	7.877312347	6.255905159	5.400980227	7.884591063
5-phenylpentanol	0.69303113	3.090130226	49.55072162	0.713554155	2.31886567	0.51064487	3.377711786	1.484278397	0.904132928	0.475823806	2.168320384	0.756139963
XJ5104000	0.978595003	1.156884789	1.345293012	1.19156733	1.993620886	0.205475007	5.654930728	4.443838552	5.382075706	2.750325494	5.075240668	2.216063874
2-(Diethoxymethyl)furan	2.67647335	1.092648659	63.24020103	1.754978374	3.567581672	0.491636488	10.98070088	1.085125785	2.993227687	2.178523717	2.139016399	5.16827934
alonimid	41.69034193	46.62468973	34.2431818	13.90657229	45.38332542	31.70656226	39.01708096	80.43727297	55.73532033	49.6924958	42.93842372	72.66059509
Elaeokanine C	9.777642547	12.44984833	6.821415682	8.467633763	15.01359921	7.110549347	14.17446639	23.06568518	14.97445149	11.77057979	9.338738797	11.98139873
8-Hydroxyhexadecanedioic acid	0.455712995	0.339761012	98.19846733	0.310119779	0.45208638	0.255975783	0.578829652	0.580117455	0.588542966	0.409742129	0.451615492	0.612616285
NP-020418	0.13406563	0.811133126	30.04288394	0.200876881	0.198643198	0.489022724	0.305648031	0.990057254	0.303359074	0.21392112	0.138490508	0.208129952
Azelaicacid	0.205912813	0.185106573	16.64242239	0.419522881	0.222711278	0.115613679	0.357224318	0.342413858	0.281703814	0.181128225	0.237899321	0.28598996
MFCD00153469	5.331708817	6.087078421	3.634097155	4.594378928	7.248346112	3.690109633	7.901014728	10.84296346	8.063904439	5.940575583	4.159992826	7.946667095
3-Oxotetradecanoic acid	0.252331834	0.226835234	37.05745855	0.208425617	0.272917185	0.141676524	0.389020422	0.380160108	0.345208436	0.084475127	0.291529075	0.35046081
Sulcatone	4.405250065	2.558829872	3.423481303	1.713015431	1.349271063	2.253718597	3.994200454	1.329829588	4.646439559	2.314336088	1.158805583	2.336714029
Rishitin	0.2717614	2.346354691	58.07285161	0.570410979	1.113186153	0.152585625	0.418975017	0.583576962	0.420965551	0.257761541	0.313976831	3.378852509
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid	2.768885065	8.584339962	2.07809928	5.793372507	4.039558095	1.88218757	15.12653087	3.293840569	5.324164917	3.162301489	3.086158899	3.976178621
3-Mercapto-3-methylbutan-1-ol	82.0258158	62.25310239	26.85100372	38.68941074	62.68811986	43.09977258	61.04628795	64.42204057	56.31717859	30.36666854	40.7169598	105.3365899
NP-008993	0.498162113	1.312250717	25.31584398	0.087404225	0.148119121	0.703630053	0.371540592	0.363078398	0.158091705	0.272690512	1.116126975	0.334713577
"3,5-Dimethyl-1-phenylpyrazole"	63.40430011	54.4367284	34.70433841	57.31172682	92.36135354	34.40950677	140.3339457	89.79458004	55.31585846	39.27385941	46.64821428	94.70501594
Methylfarnesoate	0.532629474	0.459219302	175.42684	0.550034279	0.388535584	0.217623584	0.484051906	0.651064362	0.24394834	0.519130116	0.378751515	1.170450166
Anthranilic acid	107.949299	225.3698956	192.1047054	87.10878745	168.4650486	77.54879753	123.6363869	483.9271128	412.3875301	200.4505352	182.4815347	245.2317764
Tetramethylene sulfoxide	31.61836395	23.96168287	10.38515214	13.80370452	23.92859096	16.26565662	20.86421109	26.1914196	21.83471727	10.36360578	15.86062115	40.69643277
Phloionolic acid	0.219388885	0.195521091	14.1665207	0.1722075	0.259380387	0.118954476	0.328844945	0.336743089	0.305274475	0.224322358	0.246050125	0.296155739
"3,4-Dimethyl-5-pentyl-2-furanpropanoic acid"	0.498272688	1.36488441	93.10837986	0.881221367	0.538922012	0.279764711	0.768187859	0.750691642	0.793620514	0.44334885	0.575674395	4.743975425
1-[1-(1-Benzothiophen-2-yl)ethyl]urea	10.0524654	10.27557825	4.395195814	9.683075307	15.85921248	5.770610396	12.02447591	16.18984239	10.45905336	4.054874591	6.125565903	10.32270509
"1,3,7-Octanetriol"	11.07318902	7.267437241	6.327148424	53.90270243	8.493235024	5.478813409	7.842823682	6.780612999	67.65088992	7.130961418	5.989114489	13.50697374
Capryloylglycine	0.712963008	0.612508999	1.041320193	0.888063571	0.988041854	0.485924808	1.05236281	1.555084426	0.885403561	0.735873733	0.774831984	0.968807718
ON1225000	14.6252709	8.601742516	4.717219533	7.383547257	7.900606465	3.93509936	33.26917111	17.75360381	11.89350225	6.222492674	5.059823535	8.632901613
5-Methoxybenzimidazole	14.2471757	10.51275644	2.335819996	7.974383228	22.9918334	10.91110351	13.42270975	13.19647245	15.20936161	7.612042392	12.02266065	17.01129639
3-Hydroxytetradecanedioic acid	0.299152434	0.258242681	26.50922106	0.198960453	0.337577624	0.153515839	0.513939631	0.489542436	0.39629156	0.2580497	0.422254973	0.391034667
[Similar to: 4-(acetylamino)phenyl 3-chlorobenzoate; ?Mass: 11.1428 Da]	0.056102999	0.041997893	5.547630859	0.043419979	0.059932853	0.064280722	0.069546484	0.073681116	0.08730151	0.052234107	0.052576416	0.073464869
"5,6-Dimethylbenzimidazole"	0.891099882	0.436154366	0.251846863	1.545881449	0.580976922	0.269028908	1.626676543	0.777595314	0.820044711	0.351954243	0.705827885	1.052852917
Ethanal tetramer	2.402457312	3.077230512	2.748376056	0.234807459	0.419201125	1.776815495	5.771388666	3.953131215	3.483601267	2.613563002	2.506064299	3.461558811
Cannabidiolicacid	2.279430241	2.386222253	0.659991336	7.114329338	3.480931537	0.546617921	6.252284682	2.309446914	4.615899437	3.082661738	3.156017175	5.137586803
Precocene II	0.60649339	5.103383671	0.835182519	1.339040316	0.587036119	0.272690433	2.176525391	0.615997521	0.808764318	0.473566291	0.309847502	0.973883732
Bemegride	1.600724032	1.445064857	0.494921439	1.855066374	2.546207753	1.332838829	3.235979093	4.828425699	3.784728236	2.915309546	1.940649632	2.903943404
(4E)-2-Oxohexenoicacid	2.41354726	1.801223286	0.246182168	0.636958325	1.120673317	0.664478315	3.142557802	2.443524833	0.740199976	1.899176914	1.298151044	1.734383881
8-Hydroxyquinoline	0.808778459	2.321496987	0.331685851	9.789035483	151.2895515	34.40716861	7.112661062	5.659047186	1.963151124	32.73031804	214.9393102	162.4998598
chavicol	5.331069761	4.661395266	1.241883312	3.157632064	4.573867396	2.91842204	10.25146945	4.73963791	3.942700696	2.593739621	4.113689607	5.347187864
Pantetheine	16.79775683	15.3911043	2.712334384	5.18652165	12.30130196	4.73118247	5.248840253	28.06444132	20.19063914	11.80975964	13.07320333	26.26694821
"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid"	0.082517637	1.934828813	0.096990154	2.568178399	3.277252714	0.037361387	5.893127179	0.127697599	0.085321646	0.053636109	0.542914772	0.112421674
2-Hydroxypyridine	1.008766332	1.019329163	0.59330641	0.374749225	1.084312947	0.522388132	1.40743589	1.454311832	1.248569377	0.877053676	1.077031179	1.994104855
PEG-4	99.66437164	85.70206909	81.61993124	415.1668453	121.3334729	67.37048812	174.1331589	148.1626963	122.808704	89.8059647	95.04836959	113.0363804
Melagatran	9.354593647	8.395224278	6.172137394	5.915472904	10.76643871	5.72706214	15.31915707	12.02506457	13.77339789	8.69002028	9.837325487	16.09495623
(2Z)-3-Phenyl-1-(1-pyrrolidinyl)-2-propen-1-one	0.097446601	0.269511345	0.057821469	0.219432269	7.864959398	3.275257194	0.432749639	0.264777156	0.48241114	2.901475901	0.283838097	0.400793375
Lobelanine	0.087047811	0.800127676	0.045310212	0.375388862	0.131016432	0.071241627	2.872577971	0.130799102	0.114070063	0.09788616	0.082693479	0.169858541
PEG n7	31.1419611	31.6538354	28.63373778	380.7957914	30.43338285	14.54601163	54.42980009	41.23967635	36.33584283	27.99892318	30.82186613	21.12095978
HO-dPEG8-OH	11.35541509	8.070345134	8.29395915	276.6510421	8.487865855	4.67848578	19.24040038	19.24313304	12.68854979	10.75388961	9.666121084	10.65266183
[Similar to: PEG n10; ?Mass: -44.0267 Da]	7.500899135	4.442319417	5.217128581	200.9857593	4.319540026	2.964852078	10.19307197	11.53894838	7.457770773	6.15691102	5.635603831	6.082874771
Glibornuride	2.680282069	44.4041393	2.567910726	9.33157211	9.83003927	6.089782669	159.7450782	7.516862213	4.225286043	2.253124856	12.09675246	13.21627768
7-carboxy-7-deazaguanine	3.101648851	0.618045871	2.849240152	0.729083635	2.039449948	0.829690854	3.173194711	9.571830656	6.629944386	2.092826812	0.398966656	3.604905872
2-Mercaptoethanol	27453.21288	22767.9454	16680.82332	18181.32145	27183.24308	16426.97151	26645.44891	27687.43829	25026.87233	15837.76552	18934.57913	37946.34743
(S)-4-Hydroxymandelonitrile	85.8750282	98.60547355	68.73383465	60.08824456	143.6084491	57.93903366	116.6110223	130.1023883	126.8231506	108.6095575	124.822728	199.0496706
PEG n13	1.013564082	0.899712761	0.585393723	125.1858328	0.991830958	0.539159412	1.073665467	1.513728216	0.946559867	0.616856257	0.77045177	1.252102748
Histidylphenylalanine	4.801978451	9.379714649	12.8519979	3.066518881	12.67991124	0.635442529	32.11083063	19.57994471	11.19630531	10.21028764	12.76669503	3.78799694
PEG n6	112.9303587	117.0798901	156.709598	1179.350268	194.7840297	38.82781814	220.1793978	156.8504027	79.06922109	120.7115932	68.82833699	146.3102367
5-Hydroxyindole-3-acetic acid	3.658225788	112.015114	3.222482723	92.92087952	12.49866876	3.051713173	193.0444528	16.8646586	8.231669412	5.959429071	2.221827526	10.70061854
Istamycin C1	11.06105739	6.313677887	7.708775629	368.1783336	6.270855333	4.605967682	14.0816272	15.14383815	11.5795451	9.677381473	7.173191622	6.797443365
"[Similar to: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide; ?Mass: 38.1715 Da]"	21.96857617	20.9446553	33.00590615	331.3829947	45.47987479	17.31136661	36.65866102	24.71415388	33.61597272	30.11629828	23.77246838	32.77753351
Myristamide	13.69284352	10.69768972	8.947509127	6.03358622	15.51248615	6.48451827	20.24517895	22.60561848	16.73817238	11.64232227	10.57086819	16.09177341
PEG n10	6.581910752	3.291335686	4.480421299	300.3922874	3.895355391	2.409772457	8.379222836	10.85812593	6.478922897	6.108668841	3.833620736	5.326703668
"Uracil - C13,N15"	25	25	25	25	25	25	25	25	25	25	25	25
[Similar to: PEG n7; ?Mass: 17.0262 Da]	18.75237899	15.21826661	15.70451047	329.7992504	24.15518432	8.684186119	23.07635587	15.06523218	21.06923294	16.42027507	10.35093213	19.60776353
norhaman	3.634708365	3.92441048	4.259705751	2.114886389	8.049073778	2.865747368	5.731563892	6.36891603	6.693488782	3.466592607	7.874088396	7.899185478
PEG n11	3.267672133	1.303250972	2.446699859	252.4481227	1.795278832	1.154162705	5.200096156	5.524072253	4.006569462	3.92805044	2.280054043	1.724736404
"3-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-thienylcarbonyl)acrylonitrile"	29.8549099	23.46772799	12.16109613	6.530435529	13.66433596	7.528625493	24.49494126	23.8855078	17.59844277	9.222440706	11.94993424	19.09883183
2-Amino-3-methoxybenzoic acid	95.96356999	120.181907	77.7047684	75.38063921	171.7610152	79.70263611	139.4744117	149.9061292	130.9602583	130.4077337	138.8093928	238.8803747
PEG n12	1.105214938	0.845030749	1.060801236	222.0502197	1.04617177	0.511476049	1.722167289	3.726601951	1.810019116	2.184191533	0.838690016	1.19697271
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0421 Da]	5.217772476	4.158398975	4.006520217	238.5473221	6.849912439	2.814705643	2.239819272	5.004336585	7.572565597	5.710416312	3.710029182	4.561952348
AminoDHQ	0.635628765	2.119093645	0.178543489	1.335533891	0.80416445	1.013098597	29.26670341	0.178916306	1.583329105	0.368110038	1.290000021	2.243401477
Salsolinol	15.75678537	17.02259577	18.0438134	7.076508805	20.45628478	8.684870364	22.07855547	29.29690274	39.42738701	14.57757368	32.32860628	50.70095237
3-Methylcrotonylglycine	4.363549447	39.28891811	4.764153802	46.59565715	9.59278678	2.659493228	178.023671	9.94902831	2.656978686	5.339342971	5.661799742	10.13469486
5-amino-1-phenyl-1H-pyrazole-4-carbonitrile	9.95209331	13.24345788	7.827701949	8.984789551	25.27443512	8.65093837	15.87355848	16.18803795	17.11111987	13.24588284	25.96978995	21.63070777
tolfamide	7.577446472	9.135497264	5.09083035	4.643044801	11.77017256	3.453533009	10.33882365	13.03944348	14.7010853	8.013448587	9.088959582	18.97890401
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one"	0.198339622	0.492989579	0.460943156	215.5216332	0.433759059	0.295660349	1.286928726	1.667237926	7.219896604	0.907276249	0.349446806	0.565813324
"6-Isopropylidene-4,4a-dimethyl-7-oxodecahydro-2-naphthalenyl (2E)-3-(methylsulfanyl)acrylate"	0.991744902	0.847233014	0.705791571	0.142704832	1.692645096	0.611712676	1.395527023	1.699871568	1.817187088	1.469469573	1.196091672	2.401890018
N-Acetyl-L-methionine	10.46990292	12.09741898	7.412442721	5.193456633	12.59053242	6.012733864	7.515455244	16.86414463	22.61930241	10.48763564	15.66230851	23.01840949
Kanosamine	0.316589226	0.230445756	0.309417041	0.091690042	0.240034935	0.197382686	0.383449212	0.443421532	0.380860245	0.18535823	0.280120673	0.263287102
N-Methylphenylethanolamine	0.008793035	0.010796004	0.01711064	0.010133608	0.017752201	0.003303781	0.034873235	0.023429215	0.032669272	0.014779971	0.034816317	0.012489373
"2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole"	1.284029235	1.279112803	1.594793501	1.534424853	1.627743364	1.393685265	1.888942665	1.659007273	1.444591325	1.275612205	1.680785019	1.598159547
"N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine"	0.020733705	0.019330898	0.035106086	0.01423787	0.013474286	0.012820865	0.045268786	0.039372605	0.041656108	0.012864388	0.020582641	0.018211171
4-Methyl-5-thiazoleethanol	18.05576373	16.79040533	30.5133055	21.58816824	30.87634838	8.580345094	63.73972289	47.36710227	62.56991347	34.22767873	73.10186655	26.64990248
Heliotrine	0.00127303	0.003725688	0.404060679	0.011764199	0.001942145	0.007241758	0.009479996	0.001454728	0.001908693	0.002642768	0.002144573	0.002487927
THTA	0.141202897	0.173457871	0.190135615	0.126718494	0.164899455	0.12400138	0.123078371	0.219111542	0.247421031	0.136664053	0.254835103	0.312846199
D-Phenylalanine	58.74892612	53.06355455	56.4241344	32.75338609	4.38952858	5.312487513	28.77951036	76.44377287	81.31081275	59.12780833	84.98334194	89.80329464
Urocanic acid	0.543820276	0.165269521	13.31565966	0.387660337	0.60424642	0.159357696	0.553247208	0.453439906	0.312204918	0.307093081	0.29053102	0.140039595
Bethanidine	0.052404012	0.044970442	0.049121712	0.08259076	0.051885737	0.042726596	0.511123357	0.262122065	0.070022108	0.110709631	0.135391856	0.079409528
"2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole"	0.155719301	0.189927761	0.254427246	0.321044738	0.348962465	0.289604089	0.27528654	0.311992848	0.386133764	0.330504328	0.51427431	0.401201848
3-Dehydroxycarnitine	0.363452467	0.462846933	0.402752636	0.183669195	0.318997246	0.328388281	0.515321163	0.537860968	0.860663725	0.258908807	0.705287381	0.851256932
8-Amino-7-oxononanoate	0.117257082	0.082205793	0.107914367	0.086085908	0.119334473	0.1076947	0.107518567	0.1544647	0.132101508	0.089293332	0.12297575	0.109978487
Pyrimidine	0.256262314	0.26738057	0.576500485	0.115987515	0.442336502	0.136755286	0.577269471	0.617395763	0.759057208	0.509964052	0.860803687	0.365038467
alpha-methylstyrene	0.171961602	0.3439698	0.38975527	0.212523877	0.218156845	0.192628155	0.619393161	0.283789507	0.32501962	0.704643363	0.472995117	0.234930635
2-Phenylethanol	0.066436813	0.101628292	0.186532699	0.103457573	0.090507853	0.08068486	0.238983541	0.147846932	0.148583561	0.151715018	0.163588453	0.229461486
Tiglylcarnitine	0.020701239	0.019645511	0.098522971	0.00957475	0.016840564	0.021743067	0.024124631	0.020300084	0.009031348	0.020701964	0.035237161	0.03295995
3-Amino-2-naphthoic acid	0.50810276	0.456925784	0.744746134	0.432056586	0.683401892	0.338766314	1.225483183	1.392481447	1.825133193	0.74993646	1.443513903	0.773181464
lepidine	0.01329056	0.024857036	0.041110059	0.032680486	0.070158815	0.048731513	0.038320493	0.04044583	0.047385049	0.048658892	0.097463025	0.055451999
"12H-benzo[5,6][1,4]oxazino[2,3-b]quinoxaline"	0.425663196	0.161796049	0.343871866	0.038476664	0.027914847	0.047787927	0.564323925	0.50231566	0.391497317	0.030936334	0.031519892	0.048013116
6-methyltetrahydropterin	0.162277777	0.131813956	0.125290055	0.128240906	0.141248737	0.113606539	0.145499833	0.146568442	0.138307557	0.103391016	0.108882398	0.130971196
Imagabalin	0.155987839	0.090952133	0.134433392	0.091301351	0.112975567	0.123961006	0.293477963	0.144988766	0.215401497	0.132596484	0.224535648	0.230536429
5-Methoxytryptamine	0.187600859	0.138637346	0.215709483	0.14964582	0.234182651	0.158430985	0.244176751	0.184179767	0.330551799	0.148819406	0.362021654	0.242562157
Cyclohexylamine	0.10491528	0.09794931	0.106411484	0.05587898	0.089083964	0.075145212	0.105894054	0.463476775	0.096072868	0.137207896	0.089626878	0.089422236
(cyclohexylmethyl)pyrazine	0.055433069	0.045930663	0.075184173	0.079694474	0.121385967	0.088846114	0.13592355	0.09325429	0.097948753	0.095878256	0.172487177	0.113721921
Crotono-betaine	0.273300597	0.314269222	0.286676716	0.322799404	0.372596484	0.289042222	0.576907946	0.204697914	0.376114173	0.272863421	0.351738324	0.35100822
3-Hydroxycotinine(3HC)	0.137396538	0.144289738	0.175290185	0.129275147	0.258899613	0.145016186	0.27097767	0.210693889	0.172163986	0.051641807	0.350846127	0.12541236
1-Deoxy-L-mannitol	0.081378248	0.103172249	0.091667866	0.119623229	0.168877275	0.06897558	0.17349955	0.089546579	0.103317763	0.094188778	0.095472972	0.101356815
Nipradilol	0.015893346	0.006923096	0.014340656	0.00891699	0.017834662	0.009134521	0.01313336	0.00477043	0.022364358	0.010549101	0.019374232	0.017191001
Hexylamine	41.81667441	76.82269526	61.53719921	20.91785018	51.84958989	65.87674148	49.07746858	76.38081317	67.32441674	41.79932821	71.14166039	44.16667236
Nicotinamide	15.69196473	15.62938405	15.13678155	9.918281924	17.9508014	12.79047591	19.04914382	21.88915505	22.63489159	16.57545185	23.88214445	20.88814472
N-Butyryl-L-homoserinelactone	0.012427018	0.018095618	0.01523469	0.015318118	0.012016205	0.009894157	0.024971931	0.0247001	0.018835422	0.009811608	0.009454164	0.013538774
azidamfenicol	0.169431446	0.051917813	0.165217675	0.012932046	0.007021823	0.002516528	0.355900775	0.243002855	0.219313502	0.023801402	0.002661016	0.002299678
Epinephrine(OrL-Adrenaline)	58.61531987	52.93378833	56.13168496	32.63538156	78.85555747	65.27725601	28.75902131	76.37497409	81.20495494	59.14735676	84.87002481	89.97495221
1-Cyclohexenecarboxylic Acid	0.721316488	0.767242967	0.858745833	1.032729366	1.145546943	0.86339053	1.187636407	1.151066221	1.318426827	0.902119895	1.360400539	1.432888059
4-Coumarylalcohol	1.219763695	1.364172838	1.357951722	1.64370987	1.847410744	0.475320888	1.972645334	1.803243299	2.194578563	1.582446631	2.601895327	2.51224925
3-Methylcyclopentene	0.080993761	0.091811131	0.089941332	0.084930901	0.047832541	0.045058413	0.082455909	0.358339648	0.087183457	0.14867614	0.067615555	0.083266961
2-Methylcholine	0.021915769	0.023504571	0.021346516	0.015182354	0.014995143	0.018414616	0.08218948	0.054732656	0.05854245	0.077816723	0.060592642	0.05668056
7-Methylguanine	8.283674706	4.414496221	7.457442418	4.377142062	5.949501972	3.621852028	9.563761571	11.80243924	9.656081858	4.058569906	5.373575475	6.119202376
prinoxodan	0.16952753	0.219628431	0.594688447	0.32034771	0.35583301	0.065622297	0.799459034	0.740930141	1.34863327	0.51022541	0.686043853	0.239000859
10-Nitrolinoleate	0.004828499	0.005892177	0.684029495	0.005313784	0.006922091	0.006266755	0.005920934	0.006226978	0.006904678	0.005821078	0.007800754	0.007420724
(R)-3-hydroxybutyrylcarnitine	0.316774924	0.481208515	0.489175933	0.38428651	0.516377398	0.402766605	0.527345683	0.684232335	0.880195815	0.628166482	0.787811779	0.651024732
Rilmenidine	0.027137731	0.019354881	0.028367175	0.034992755	0.048469681	0.040986475	0.041931076	0.029372001	0.046515371	0.037120678	0.064673323	0.056468362
Coumarone	2.791639276	2.777315554	3.432168058	3.452882594	3.930511847	3.085890122	4.032711303	4.077243491	5.172162164	3.265243763	5.699342681	5.231137171
3-Methoxytyramine	1.478481756	1.412898766	1.795649564	1.781865565	2.093237997	1.763528773	2.116278915	2.174952274	2.719485364	1.670628244	2.855281689	2.729437568
valpromide	0.06127483	0.021628433	0.034944623	0.050045632	0.024780753	0.024033244	0.098782557	0.034270107	0.054715037	0.053828876	0.028336338	0.03018726
moroxydine	0.115314852	0.142346862	0.14987943	0.126502802	0.17180187	0.153816698	0.132928043	0.150124513	0.172541659	0.141441296	0.213355141	0.193848576
Creatinine	33.12981834	43.20381001	45.92482223	43.72433098	58.49788921	50.8714141	41.12566013	43.99752915	55.39991037	52.36821877	70.19840243	66.25864446
Threonine	1.717016523	1.543870298	1.610606275	1.13684089	2.268631796	2.169119829	1.568657815	1.879505258	2.434906834	2.198782788	3.535268391	2.798989755
N-glycoloyl-D-mannosaminolactone	0.022316773	0.006627618	0.020928982	0.001591824	0.00191678	0.001717826	0.035147675	0.030525573	0.027225326	0.001601291	0.002228544	0.002197752
2_6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine	0.006319386	0.002935513	0.007650588	0.001095976	0.001510919	0.001077926	0.002207454	0.008011118	0.004051021	0.001011468	0.001658599	0.001442527
"N(6),N(6)-Dimethyladenine"	0.026646038	0.015648355	0.033532558	0.022027891	0.030951512	0.018355931	0.038514344	0.025692077	0.042955385	0.022323459	0.038180657	0.0246732
Sepiapterin	0.014288534	0.048644683	0.005763761	0.047262574	0.006275937	0.007461723	0.05320723	0.011384283	0.008553569	0.004105737	0.004756862	0.01491442
"6-anilino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione"	0.000523622	0.018393927	0.00082829	0.015768712	0.001448928	0.000832539	0.044381403	0.000735618	0.000983552	0.000752675	0.001694227	0.001144525
Acadesine	0.013635561	0.010874096	0.013520928	0.007228176	0.016907816	0.007865793	0.036219139	0.042367165	0.043376648	0.026443711	0.033505207	0.023235938
PKF118-310	0.020653461	0.008085552	0.01947629	0.016093234	0.013731497	0.006981402	0.035037581	0.029389709	0.029736651	0.008048757	0.009491391	0.006138671
"3-Methylpyrrolo[2,1-c][1,2,4]triazine"	0.00681275	0.006205551	0.010104593	0.013982624	0.020614444	0.014848407	0.009379813	0.008779712	0.01195716	0.014907256	0.027504298	0.019840949
US4550000	0.0252454	0.033855597	0.042424365	0.140243153	0.027239921	0.023491169	0.282040523	0.048741985	0.065535901	0.036199576	0.064060436	0.034052962
L-2-Methyltryptophan	0.023165818	0.016988785	0.026711841	0.014746438	0.021949248	0.017410571	0.02528089	0.026613555	0.034492993	0.016264999	0.025141785	0.020826673
3_4-Dimethoxyphenethylamine	0.001390719	0.00212493	0.007583144	0.025133403	0.022917846	0.02198625	0.014553985	0.010369465	0.008936285	0.021806422	0.021033563	0.030786428
7-Methylguanosine	0.01846116	0.016950417	0.02531219	0.014546332	0.022562628	0.013356831	0.027664718	0.022774134	0.030465811	0.019393095	0.03076173	0.024399744
Phenylacetaldehyde	0.029498895	0.016503743	0.037014267	0.021105885	0.02408214	0.023651117	0.036881882	0.037217584	0.032876586	0.023715924	0.033965707	0.031845338
8-hydroxy-7-methylguanine	0.028998535	0.010674043	0.02008296	0.019146987	0.032669835	0.018292559	0.036958398	0.036092173	0.026831569	0.028816953	0.031160296	0.032130034
"4,6-Diamino-5-formamidopyrimidine"	0.017179132	0.015950879	0.019660294	0.015051053	0.020183299	0.013619675	0.03138969	0.032589233	0.03428839	0.020872913	0.024591791	0.023017628
(4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate	0.005970527	0.007839937	0.009163368	0.005071769	0.010708883	0.01042806	0.00921648	0.013689038	0.016028851	0.008932924	0.014652595	0.010913666
"(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate"	0.005970527	0.007839937	0.009163368	0.005071769	0.010708883	0.01042806	0.00921648	0.013689038	0.016028851	0.008932924	0.014652595	0.010913666
"4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine"	0.077655437	0.060366001	0.100524795	0.093679452	0.142735496	0.102147208	0.136696552	0.084253885	0.132489688	0.132411545	0.253323278	0.129638889
Serotonin	0.03504538	0.022608667	0.089928905	0.019885301	0.02844402	0.047591704	0.043563308	0.049218808	0.062319853	0.052903753	0.050607607	0.041839873
Enrofloxacin	0.305683116	0.17545875	0.4753725	0.13120909	0.327673434	0.189766871	0.372851064	0.303472984	0.429148336	0.120235852	0.180164602	0.209376467
1-Methylxanthine	0.006694792	0.002105972	0.007285432	0.001964253	0.001093637	0.0009921	0.007432725	0.008230965	0.010985062	0.002713774	0.001298473	0.000762438
Spermic acid	0.010136344	0.013160355	0.013373422	0.009212858	0.018415345	0.012298407	0.021605368	0.018417122	0.039959845	0.020490114	0.046311345	0.035280906
Leucyl-leucyl-norleucine	0.001820204	0.00593395	0.007531722	0.000974254	0.001530948	0.001160254	0.001588544	0.003974009	0.011155133	0.001764926	0.006534532	0.004147084
4-Vinylpyridine	0.012690731	0.005102246	0.015185755	0.018985401	0.032405076	0.021023186	0.018831552	0.008048859	0.009410275	0.023530159	0.023259563	0.015964088
Phenacetin	0.001614282	0.000289913	0.000558882	0.000917331	0.001924944	0.00070404	0.001040971	0.002205907	0.001381176	0.002137198	0.002935168	0.001784213
"N-[2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)vinyl]-N,N-dimethylamine"	0.017458317	0.017753669	0.02918893	0.025034598	0.044271238	0.029522805	0.030783828	0.02529255	0.038464215	0.031148378	0.060798192	0.040053107
Metanephrine	0.006612228	0.005808916	0.027929374	0.003101677	0.007387496	0.007353287	0.010316778	0.008917161	0.011233676	0.007198799	0.010152351	0.011646506
MFCD00020424	0.006982595	0.012212635	0.007406559	0.001586309	0.006159437	0.009899904	0.002808479	0.01234706	0.02389947	0.010244873	0.019713113	0.036253657
"5-Allyl-5-sec-butyl-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione"	0.089675154	0.088993581	0.125650806	0.042226023	0.074833511	0.01907034	0.097359938	0.155233611	0.205275894	0.110106691	0.078244214	0.091017695
Pheneturide	0.010034172	0.026144693	0.019906858	0.030188637	0.032779259	0.023876462	0.070405613	0.018135983	0.021889353	0.010204673	0.023612099	0.01714986
1-[5-Nitro-2-(1-pyrrolidinyl)benzyl]-1H-imidazole	2.116654551	2.296296714	3.093132868	4.387149303	4.484465992	3.57566767	3.195396715	3.362956978	4.779513635	4.258252008	6.408954442	5.201774497
1-EBIO	0.006319171	0.00539012	0.009605809	0.007423944	0.001728033	0.006445174	0.010160643	0.010093344	0.012902775	0.00813747	0.011780339	0.010032726
leu-phe	0.060059696	0.082837331	0.048259638	0.01311851	0.032253958	0.074912978	0.019535263	0.114066102	0.1788245	0.086910559	0.114249049	0.166604301
Phenazone	0.012851893	0.00588737	0.009360082	0.010023031	0.014304891	0.009130597	0.010283799	0.007927793	0.012759633	0.015611697	0.017228097	0.013326022
NNN	0.00404036	0.004581797	0.00637696	0.010106164	0.006556737	0.00331155	0.017149384	0.005938465	0.006244895	0.000429095	0.007006482	0.005022936
5-Methyldeoxycytidine	0.012250132	0.011325384	0.01235635	0.01427638	0.021444791	0.02189707	0.020378908	0.020788752	0.024633928	0.015172773	0.031620212	0.029654143
"N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide"	0.007438082	0.006223281	0.008565153	0.007026483	0.009165246	0.008373786	0.010724791	0.009213848	0.012596504	0.008507131	0.012808116	0.010875678
N-Methylpyridinium	0.012650945	0.010052328	0.015162663	0.018999758	0.032357856	0.020943419	0.018845159	0.016056194	0.0211949	0.023469763	0.02320228	0.01589767
Aceclidine	0.10977215	0.101892317	0.095524218	0.119402285	0.186267823	0.119120902	0.166238087	0.229367065	0.266329095	0.193015726	0.284600763	0.159128133
N6-(5-Oxo-D-isoleucyl)-L-lysine	0.003580117	0.003166255	0.004649473	0.003449068	0.002435764	0.003130798	0.00368772	0.005615496	0.004099076	0.003792611	0.010344713	0.006377062
"N,N-Dimethyl-N-phenylurea"	0.001873573	0.004871031	0.005368089	0.004455115	0.006020698	0.00506817	0.005069065	0.00572243	0.006509278	0.005315225	0.005625695	0.00325054
met-thr	0.002290983	0.003408803	0.002726443	0.001872817	0.003254323	0.002911744	0.002576206	0.003765568	0.008760505	0.003775872	0.011030987	0.007211981
Piperidine	0.329786967	0.243545271	0.287671817	0.309094405	0.273312173	0.212991228	0.39914311	1.961021797	0.358715086	0.651647552	0.353914206	0.268817782
3-[4-(tert-butyl)anilino]-2-(3-thienylcarbonyl)acrylonitrile	0.017728495	0.01384911	0.019045437	0.025555033	0.02146709	0.016517426	0.025162537	0.021503779	0.027270595	0.020747076	0.036723911	0.022695553
n-Hexanamide	0.790181852	0.852619508	0.85864666	1.028021222	0.932722515	0.946426089	0.915876656	0.989095708	1.03765943	1.131550308	1.317876777	1.130166312
2-Hydroxyphenethylamine	0.115743137	0.10152624	0.183205563	0.116954387	0.207273269	0.097297606	0.348782314	0.245580222	0.354420393	0.20101845	0.477974915	0.158819128
[Similar to: Hexanoylcarnitine; ?Mass: -38.1236 Da]	0.012087506	0.003081874	0.008408096	0.014268443	0.016129329	0.012334531	0.009928592	0.009831165	0.008837377	0.004864054	0.005328498	0.008053432
Sumatriptan	0.003701793	0.005115923	0.005914906	0.004417625	0.009358058	0.007728271	0.003859107	0.006878991	0.008407381	0.003700626	0.012644264	0.010078786
di(3-pyridyl) 5-(tert-butyl)isophthalate	0.34864007	0.296938717	0.343192477	0.310035186	0.424026257	0.292692641	0.546583639	0.513396978	0.481082702	0.342775946	0.651754636	0.41929072
O-heptanoylcarnitine	0.004447392	0.005189662	0.007379386	0.004775651	0.008205459	0.009286813	0.013715285	0.006955008	0.009086033	0.005917666	0.007504866	0.007417591
(E)-4-hydroxyphenylacetaldehydeoxime	0.004454199	0.0040044	0.025385393	0.003918987	0.005655596	0.003292036	0.007892549	0.005430536	0.007600212	0.003051507	0.003586695	0.005380318
1-(4-Amino-5-hexyn-1-yl)guanidine	0.000682485	0.000638501	0.000540291	0.000722281	0.000508756	0.000917848	0.000713831	0.001501341	0.045194148	0.00083943	0.001799231	0.000715006
Iproniazid	0.003834783	0.004440047	0.007736841	0.004585625	0.006286672	0.00505584	0.005010311	0.009252761	0.009022999	0.004978609	0.00768266	0.00668964
Xanthosine	0.009780357	0.008139785	0.015606643	0.005205237	0.010930216	0.003547586	0.02637284	0.022937355	0.028137395	0.008438565	0.00795713	0.006460253
(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid	0.002385037	0.004070775	0.007864609	0.00297675	0.003188667	0.001972155	0.002870688	0.006546144	0.011945085	0.003772736	0.007921636	0.007052105
ethyl 2-[(4-methyl-2-oxo-2H-chromen-8-yl)oxy]acetate	0.023657056	0.013367536	0.023310875	0.038343251	0.039118636	0.026252359	0.038606877	0.020586512	0.031649213	0.029972587	0.064963617	0.036157827
Hexanoylcarnitine	0.067989426	0.075616328	0.102189518	0.067432712	0.112518428	0.113134508	0.101195252	0.136544467	0.173747845	0.106996303	0.12942844	0.117630342
2-Oxindole	0.121030768	0.101186325	0.144343963	0.113390869	0.18194935	0.197739672	0.147528917	0.17213741	0.206218896	0.132288445	0.201497109	0.234553317
NAB	0.001268331	0.019833943	0.003772	0.045181097	0.005228519	0.003032866	0.130139134	0.003728846	0.003822672	0.003261788	0.003536914	0.003946649
2-Mercapto-2-methylpentan-4-one	0.00422752	0.004140011	0.006563323	0.0022161	0.00407198	0.003462235	0.006143211	0.008133945	0.010578255	0.002405555	0.00476925	0.005440721
Gly-DL-Phe	0.082687019	0.071615283	0.133626347	0.065021437	0.138357585	0.106385888	0.114749149	0.128811054	0.086960222	0.088630168	0.187590349	0.156534686
2-Amino-1H-benzimidazole	0.01882798	0.018654005	0.033314988	0.029203641	0.061414585	0.037571351	0.030303188	0.028656398	0.043177346	0.041048429	0.070074917	0.048849033
L-Tryptophanamide	0.0026926	0.005689587	0.007573951	0.004383848	0.008934458	0.003747651	0.009843247	0.003221699	0.016688639	0.009645822	0.013215487	0.011792027
Tetrahydropteridine	0.003559938	0.003281309	0.007073074	0.003184263	0.002777189	0.00305407	0.006000964	0.006356709	0.00863617	0.003630613	0.004060965	0.004164101
11-Aminoundecanoic acid	1.653333428	1.654818913	2.104971845	2.042994558	2.415537926	2.347266791	2.978279312	2.679466217	2.609551994	1.876004533	2.162764736	2.002411469
"2,2'-Iminodipropan-1-ol"	0.095512747	0.062568135	0.054883031	0.01743654	0.030624345	0.022786428	0.105226284	0.169501915	0.05643454	0.04288654	0.033762692	0.026273399
lidamidine	0.016957709	0.014496919	0.016313088	0.029018724	0.027431444	0.024607228	0.022846669	0.02114644	0.024844764	0.031286862	0.035483281	0.035970672
"N,N-dimethyl-9H-purin-6-amine"	3.007465299	3.510417511	5.204923242	2.700457328	2.473234302	2.442556869	4.90545163	5.740986692	6.792722759	2.698615588	3.203505858	3.387583204
5-Methylcytosine	0.51995762	0.462982693	0.649625443	0.296322886	0.47303216	0.448438782	0.72589456	0.871251444	0.743869875	0.38754012	0.618150038	0.63375604
Xanthopterin	1.379336092	0.720888518	1.208760544	0.321325086	0.606164815	0.569763692	0.463008721	1.201470939	0.976155298	0.509068102	0.543829195	0.640273227
Allopurinol	76.03406026	54.09735644	82.09358846	49.24231714	61.90274186	45.35314031	84.72742926	109.2917782	98.453618	46.13866569	57.66943867	57.44750003
Leucyltryptophan	0.030982321	0.020374245	0.067329565	0.007874417	0.020935987	0.01742197	0.014273502	0.044629832	0.056961899	0.026640809	0.034303933	0.033623057
Nitrosoheptamethyleneimine	0.046459403	0.042143836	0.0507989	0.014613154	0.015810075	0.02464833	0.058575826	0.062873136	0.073664524	0.020725766	0.022574647	0.032919523
Ro 20-1724	0.035843166	0.042602878	0.032222997	0.006637506	0.025313543	0.040498683	0.020943256	0.050589538	0.072681252	0.054545531	0.062261212	0.068056419
Adenosine	23.62475218	19.65456287	16.84377542	18.33250972	25.45670025	21.97844773	26.85302992	21.78656063	25.3930497	23.23077071	25.9402979	28.03475841
Inosine	2.500416191	2.84288099	3.437442414	2.051283391	2.947970375	2.105813964	3.87150582	4.175696339	3.942962211	2.894031819	3.699028774	3.199914826
4-(beta-Acetylaminoethyl)imidazole	0.068021513	0.056085235	0.103050348	0.075717933	0.100090938	0.04920859	0.227232532	0.141518774	0.184430409	0.100502431	0.204767391	0.082246318
Secogalioside	0.025986883	0.023386482	0.027928627	0.018106354	0.030165585	0.020011687	0.032965163	0.038625111	0.033219595	0.027174701	0.02558891	0.030757484
"(2S)-3-Hydroxy-1,2-propanediyl dibutanoate"	0.002268044	0.003520556	0.003350374	0.001019454	0.005910762	0.004693644	0.003156973	0.00363263	0.004025575	0.005290893	0.002088998	0.001315842
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine	0.015942165	0.014794933	0.022304541	0.00915671	0.011423731	0.010392769	0.02476782	0.035457574	0.031188589	0.011358708	0.013059015	0.010139439
(4S)-4-[(11-Carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate	0.029258027	0.035008901	0.031754693	0.009037335	0.022922265	0.02984017	0.014955797	0.043716097	0.059943819	0.037646762	0.046757937	0.075605286
N(alpha)-Benzyloxycarbonyl-L-leucine	0.291195786	0.276970674	0.366081196	0.248826672	0.495942298	0.344633791	0.397340423	0.39955994	0.459582839	0.426385462	0.860136454	0.466371277
Gynocardin	0.070176445	0.040369032	0.068319797	0.03848584	0.072394384	0.058171013	0.061934392	0.079702102	0.057311311	0.041288438	0.066817471	0.062443908
1-aminobutylphosphonic acid	0.030728001	0.017535436	0.030055933	0.008825191	0.03008579	0.026888958	0.028103964	0.035209873	0.029303617	0.016775913	0.029692957	0.026033337
2-methylbutyrylcarnitine	0.92817269	1.231927847	1.006138834	0.339508826	0.77090672	0.672216253	1.457877467	1.713751497	1.593859016	0.843008331	1.567805598	0.887592818
3-hydroxy-2-methyl-1H-quinolin-4-one	0.012544176	0.012404112	0.02218744	0.010353776	0.023018769	0.01756157	0.020944125	0.022268777	0.014260547	0.015841305	0.03020172	0.02490788
Ammelide	0.159272021	0.078561252	0.165273565	0.057313433	0.056155882	0.093282273	0.100736384	0.269103049	0.155876552	0.035167252	0.050564342	0.061446274
Pantothenicacid(VitaminB5)	5.714138447	6.680540061	5.360771802	5.012267705	6.207859535	4.644781178	9.656369446	7.605261545	9.3685038	6.974588301	9.552723028	6.900681545
3-hydroxyoctanoylcarnitine	0.014123492	0.021061599	0.020826937	0.008355276	0.026605725	0.024693124	0.024249703	0.03055096	0.023755454	0.025116649	0.034015674	0.034244772
[Similar to: NP-007994; ?Mass: -40.9675 Da]	0.002641612	0.00271198	0.003506684	0.001229606	0.004274188	0.002859005	0.00474013	0.004566856	0.004600425	0.002695823	0.005317126	0.003589909
"N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide"	0.086769601	0.130049121	0.09677532	0.037129567	0.103242624	0.069894866	0.067434678	0.084271537	0.023095852	0.085996906	0.087484394	0.094998466
Isoniazid	0.019442757	0.008234425	0.016696215	0.003511594	0.009141109	0.005418574	0.027174482	0.011354894	0.016268956	0.006766938	0.01341716	0.008740786
[FAamino(5:0)]2S-amino-pentanoicacid	43.33377435	52.10415186	49.96055339	32.62326259	42.55527133	37.95944227	57.73785881	55.29912433	61.98252277	36.78234302	52.60452565	49.48527412
Xanthine	0.879368433	0.281137007	0.875633124	0.344395213	0.54297032	0.246312908	1.326565441	1.348605671	1.524214022	0.301877985	0.335543303	0.334386174
5-Amino-4-imidazolecarboxylate	0.023210661	0.01656206	0.033164136	0.007823467	0.009616625	0.008006777	0.020858546	0.042308951	0.040845227	0.010260731	0.008541605	0.01003132
asn-val	0.003006288	0.005936806	0.009267056	0.004560646	0.004660516	0.002797719	0.003976677	0.005725775	0.00493238	0.00273228	0.007365091	0.005445795
3'_4'_5-Trihydroxy-3_6_7-trimethoxyflavone	0.000560344	0.002230801	0.000710318	0.000618122	0.000415827	0.000291138	0.007622758	0.000788989	0.000658873	0.000347196	0.000565934	0.000588149
"7,8-dihydroxanthopterin"	0.623838069	0.477540112	0.601545653	0.133503806	0.33250081	0.29704989	0.447593123	0.618592772	0.588289643	0.159132517	0.36771344	0.416208975
3-Ureidoisobutyrate	0.047264136	0.050527747	0.048065863	0.025256803	0.053717519	0.054773336	0.068714804	0.057065853	0.03831337	0.044630903	0.089399869	0.070503706
2-Methylserine	0.037312355	0.038844751	0.038458551	0.022654096	0.053368107	0.044461867	0.059375494	0.049510451	0.040903234	0.055044411	0.095107565	0.07053962
1-Methyladenine	10.35755686	5.896369614	13.20635832	2.43372685	3.694687565	3.503344498	15.54610488	16.68426037	13.2359088	3.142084389	3.157415259	4.220907543
"5,6-diphenyl-2,3-dihydropyrazine"	0.028842221	0.021807403	0.063487507	0.026504705	0.034107419	0.027487028	0.036211547	0.041240826	0.03385652	0.036661972	0.040308594	0.033381081
4-Methoxyaniline	0.011549511	0.012708945	0.015224035	0.014898653	0.019577365	0.011254722	0.017768178	0.017218719	0.021653876	0.017003729	0.026057956	0.012271012
N-Acetylhistamine	0.043412449	0.019724675	0.062699271	0.01729303	0.021624162	0.015537987	0.052452807	0.055558566	0.06153918	0.014837195	0.019277561	0.012423333
apronalide	0.001895317	0.002289642	0.002624246	0.001526269	0.002599179	0.003942067	0.003643765	0.002310869	0.002338088	0.00251044	0.004152773	0.004948843
Asp-lys	0.018789656	0.021007419	0.017768865	0.003583502	0.010432328	0.015184407	0.004136459	0.024949716	0.004731358	0.019029244	0.024669146	0.042115263
5-Hydroxykynurenamine	0.002325649	0.002312401	0.002190292	0.002286348	0.002542997	0.002604613	0.00218268	0.001859024	0.001878947	0.001256403	0.003447138	0.002399442
1-(4-Hydroxyphenyl)-2-aminoethanol	0.007676804	0.011276743	0.007833511	0.001431891	0.006696176	0.008845291	0.001987911	0.011850659	0.015541192	0.00805479	0.015167673	0.017980411
Carbocysteine	0.010384342	0.540470844	0.026092946	0.568189723	0.050297964	0.023537433	1.541983131	0.034858134	0.037051951	0.032280166	0.037308934	0.050991495
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol	0.018559479	0.018091457	0.018881953	0.016340408	0.036455887	0.022702211	0.035692226	0.022607764	0.023593191	0.02030083	0.065600507	0.032726559
Pilocarpine	0.064120363	0.052615894	0.076910643	0.063691015	0.084087453	0.067036642	0.085653915	0.075152546	0.099048832	0.068186638	0.103246096	0.087793621
Cytosine	2.219774015	2.350743156	2.923185691	2.118543325	3.173999315	2.224807059	3.774563078	4.064468216	4.120865762	3.166658361	4.335043532	3.727514579
Methionylleucine	0.022728536	0.02784858	0.020377775	0.006170397	0.014422749	0.022744822	0.009433141	0.029679514	0.039080468	0.024195134	0.033035251	0.056021623
Subaphyllin	0.025257367	0.020888601	0.019945336	0.004254787	0.00835288	0.017447131	0.005785073	0.029473536	0.035738193	0.016061704	0.025139322	0.036801611
Biopterin	2.3485714	1.052540479	1.828054078	0.891320131	0.986224656	0.942280586	1.749725655	3.140012647	1.955470507	0.621858448	0.984709369	1.006051822
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3_4-dihydro-1(2H)-naphthalenone	0.009298362	0.009158038	0.008218343	0.012377916	0.008595059	0.007272012	0.013977206	0.009423622	0.013419294	0.006987939	0.009020411	0.012185027
acetyltaurine	0.170900315	0.225491536	0.198052732	0.219286239	0.292263625	0.188905698	0.194642759	0.255959324	0.225941889	0.282280683	0.480227207	0.266105429
"[Similar to: 6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3-methylbutanoate; ?Mass: 122.1780 Da]"	0.056784561	0.066899459	0.044805303	0.076903615	0.05659177	0.053772863	0.079854034	0.055015421	0.066082984	0.046696237	0.056625079	0.050963784
Naphthalen-2-amine	0.027201026	0.017470565	0.023814517	0.014941097	0.02013231	0.015370323	0.023385025	0.027233941	0.025634521	0.01422014	0.026287034	0.026362409
6-Methylindole	0.040082996	0.025980651	0.034517856	0.020567442	0.025802516	0.024138483	0.033274674	0.036397482	0.036121889	0.018808472	0.033825383	0.032916682
4-Indolecarbaldehyde	0.068393113	0.044228574	0.058747469	0.033693641	0.045834147	0.043185651	0.058797593	0.066302098	0.069520004	0.03718113	0.065154895	0.063573548
"2,3-Dimethylquinoxaline"	0.138057378	0.09463843	0.133171999	0.073143024	0.100140162	0.095434926	0.126084532	0.141326216	0.15012646	0.074476924	0.140463681	0.126727792
D-(+)-Tryptophan	4.189613296	2.679004634	3.657019665	2.158416207	2.761018407	2.558156575	3.54270705	3.943699032	3.946100477	2.063080697	3.691171585	3.595183857
Tauropine	0.127272457	0.165202308	0.161490025	0.086309224	0.129106559	0.144778574	0.178338897	0.208695271	0.212358338	0.11504791	0.158597566	0.17828679
4-Amino-5-hydroxymethyl-2-methylpyrimidine	0.249626295	0.14679439	0.192771652	0.266511205	0.208725999	0.188854009	0.270448527	0.16943101	0.225551136	0.214491506	0.242138269	0.206613737
2-Hydroxy-N-(2-hydroxyethyl)propionamide	0.027500139	0.031395705	0.031806367	0.028615993	0.053139758	0.033343511	0.043071043	0.039210408	0.051870381	0.045588846	0.080651358	0.056161484
[Similar to: DL-Dipalmitoylphosphatidylcholine; ?Mass: 133.9827 Da]	0.006723353	0.006566722	0.008613555	0.00967104	0.01084581	0.005579428	0.008686638	0.007048601	0.009248216	0.00716406	0.007281197	0.006991689
[Similar to: DL-Dipalmitoylphosphatidylcholine; ?Mass: 131.9854 Da]	0.023408013	0.024865742	0.019592017	0.026379904	0.025417614	0.02144836	0.015020095	0.008346528	0.024516311	0.021460384	0.026415218	0.023548112
S-OXY CYSTEINE	0.00083383	0.011277953	0.030959726	0.007394184	0.006915401	0.011931609	0.052237746	0.063713223	0.06215734	0.00334077	0.006934365	0.004281676
"[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ?Mass: -57.7704 Da]"	0.107792801	0.106135497	0.122668961	0.13552353	0.113385793	0.097240017	0.198614204	0.141559741	0.144331633	0.11217763	0.141598838	0.107062944
DL-Tryptophan	0.105337666	0.048160276	0.069211991	0.039503547	0.041611658	0.04551692	0.055912544	0.061541698	0.048279883	0.027630653	0.065855228	0.075584125
"ethyl 2-amino-8H-indeno[2,1-b]thiophene-3-carboxylate"	0.050229988	0.016508308	0.037167496	0.022204976	0.01380546	0.020204714	0.035772947	0.040620871	0.015880408	0.008561738	0.01321729	0.020779114
trans-3-Indoleacrylic acid	5.979959333	5.056118079	6.694254463	3.616979256	4.853778218	4.00680509	6.770096041	7.790706565	8.781842122	4.477113541	7.82915464	6.439590909
Dezaguanine	0.020118229	0.009664906	0.024355	0.00558093	0.00599663	0.007072853	0.025097155	0.027655897	0.0252953	0.004411109	0.004107493	0.006899045
Trigonelline	1.542257363	1.599389375	1.82551239	2.367592593	6.124861137	2.836780075	3.014916148	2.543874089	4.171952038	3.096033169	13.22911281	4.416992745
Alphaprodine	0.036028562	0.016977873	0.026254005	0.00782984	0.014310359	0.012719843	0.056504545	0.016071659	0.035691862	0.009099965	0.030318435	0.019596148
DL-Phenylalanine-6C13	25	25	25	25	25	25	25	25	25	25	25	25
Benzene	0.004997857	0.003799903	0.004941965	0.005263191	0.005900751	0.00652963	0.005132522	0.00589547	0.005127974	0.003778434	0.003721357	0.004680216
3-Methylhistamine	9.236813227	9.356024284	9.368687115	9.427764168	9.436212336	9.450082715	9.285896271	9.328050263	9.361013952	9.40889831	9.361981329	9.364738308
1-phenylpropane-1_2-dione	1.788584648	2.37936269	3.046009309	1.457130787	2.090693096	1.447223296	3.230442774	3.858178467	4.84979293	2.416317023	4.141898451	2.841598044
EGTA	0.01299925	0.005460744	0.008267329	0.006879479	0.011091905	0.011356755	0.004638333	0.007012075	0.007633997	0.007983614	0.005768192	0.00670304
Butyryl-L-carnitine	0.755688586	1.177056723	1.029005404	0.579972539	0.908220891	0.77230816	1.18453121	1.441862923	1.796975903	1.004795353	1.796014791	1.15890039
1-Methylhistidine	0.03045862	0.056623451	0.04717873	0.041927018	0.069530994	0.049103907	0.064128058	0.046143226	0.078219707	0.079913513	0.122373742	0.092331462
Cytarabine	0.623274814	0.700937153	0.837030202	0.607778356	0.864764588	0.626093441	1.058893089	1.170724252	1.130186318	0.92387625	1.366312676	1.086063102
4-Guanidinobutanamide	0.029339888	0.019557312	0.037322098	0.017823636	0.01560615	0.014971416	0.039669483	0.070003305	0.056961742	0.014954983	0.017635558	0.024928541
E-64	0.002474537	0.00231162	0.003977995	1.344153127	0.00370161	0.001799542	0.005864275	0.007392689	0.006101708	0.008461785	0.004923681	0.003031508
"2-Methyl-4,5-dihydro-3-furanthiol"	0.067515913	0.09561451	0.099219722	0.109630143	0.108966175	0.087782881	0.107008427	0.116851865	0.127289021	0.093646249	0.194557078	0.144604413
1-(2-pyridin-2-yldiazenyl)-2-naphthol	0.067515913	0.09561451	0.099219722	0.109630143	0.108966175	0.087782881	0.107008427	0.116851865	0.127289021	0.093646249	0.194557078	0.144604413
N3-(2-morpholinophenyl)-2-oxo-2H-chromene-3-carboxamide	0.004217829	0.007466019	0.005600013	0.006386823	0.005581319	0.005897829	0.008022255	0.004329703	0.008230087	0.007708992	0.010948432	0.006791852
"[Similar to: (4S,6S)-1-Allyl-6-isobutyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxamide; ?Mass: -294.1732 Da]"	0.065331864	0.059983163	0.082026479	0.042106664	0.044377629	0.045707118	0.098567542	0.09484199	0.105025206	0.045942997	0.060853976	0.057852303
"2-Ethyl-4,5-dimethylthiazole"	0.065331864	0.059983163	0.082026479	0.042106664	0.044377629	0.045707118	0.098567542	0.09484199	0.105025206	0.045942997	0.060853976	0.057852303
6-Acetamido-3-aminohexanoate	0.005823492	0.005701553	0.007031763	0.00523928	0.006618989	0.009276788	0.008872938	0.008239241	0.014378722	0.009593608	0.010436074	0.013015047
Propofol	0.002788115	0.000397781	0.003190127	0.002892782	0.000346504	0.003106671	0.004513141	0.002239892	0.004244051	0.004024688	0.005981587	0.004317359
UF7990000	0.001316264	0.001196276	0.001291825	0.001086735	0.001209049	0.000668536	0.002712768	0.002406705	0.001946239	0.000937561	0.001896149	0.001362785
"2,4-DIMETHYL-5-VINYLTHIAZOLE"	0.008850543	0.007192802	0.007206488	0.008353422	0.011999479	0.010299742	0.008502089	0.004486722	0.00838245	0.006158892	0.015045393	0.010994572
Ammeline	0.008134707	0.005614434	0.006622288	0.005700043	0.007969017	0.010316257	0.006920499	0.007447366	0.007296376	0.007095472	0.007853123	0.009655057
S-(2-Methylbutanoyl)-dihydrolipoamide	0.0019589	0.00106776	0.002906095	0.025912662	0.033245874	0.025798463	0.028916883	0.020072023	0.001197657	0.022717265	0.050851111	0.035281311
Edrophonium	0.00142672	0.00139185	0.001877146	0.000666376	0.001106539	0.000880622	0.002217593	0.002480294	0.00085881	0.000740345	0.001797441	0.001376412
Acetyl-?-methylcholine	5.294091013	5.632670598	6.007184143	3.766156364	5.461729398	3.690775979	8.142380245	6.939102976	8.2981948	5.223341615	7.362550591	5.283917947
Cotinine	0.01875047	0.019863985	0.022550007	0.01124958	0.016648252	0.012441489	0.025965215	0.030063875	0.028517075	0.010456453	0.023901823	0.014927743
3-Dehydrocarnitine	0.007625935	0.005875936	0.005134562	0.005741592	0.006503486	0.006428293	0.007973519	0.005493115	0.006252635	0.006185496	0.006762335	0.007163228
Geranylpyrophosphate	0.006674401	0.00563661	0.006834817	0.005407948	0.00638284	0.004404733	0.00978618	0.011857694	0.009242462	0.00490752	0.010529525	0.006345753
"7,8-dihydro-8-oxoguanine"	0.046103422	0.03472477	0.072417912	0.038893586	0.05062719	0.034925159	0.052350196	0.068360612	0.091902773	0.031674787	0.045168696	0.036930553
formyl-isoglutamine	0.105961739	0.121962506	0.096533183	0.126658145	0.130177346	0.077797372	0.117557651	0.174784128	0.11770466	0.131619555	0.178349614	0.093759317
Cladinose	0.002261167	0.001528912	0.002126292	0.008645481	0.001914724	0.000552673	0.000616647	0.000576491	0.000654925	0.000387103	0.000708409	0.001519879
Maleimide	0.011480265	0.013292925	0.022371708	0.009940909	0.01824726	0.011711464	0.023777962	0.032197051	0.038868978	0.019002483	0.022990757	0.023680441
Methohexital	0.003089886	0.005124191	0.006214058	0.00214591	0.003749064	0.003766893	0.003483189	0.004854017	0.007295384	0.004923337	0.008174613	0.006603063
N5-Ethyl-L-glutamine	0.021293195	0.029494101	0.03256001	0.022148027	0.028990564	0.025307492	0.051661399	0.042626505	0.077483075	0.03847378	0.076527402	0.061727572
Guanosine	3.256835949	3.209369782	3.488744718	2.869478219	3.624711737	2.861716414	3.927307287	3.81821022	4.074806101	3.476788366	4.389598776	3.962884368
S-Methyl-L-Cysteine-S-oxide	0.003548759	0.003283134	0.003661826	0.002181732	0.003595334	0.002866327	0.0041666	0.004860219	0.003679347	0.003391761	0.004279779	0.004332555
ethyl 4-amino-2-[(3-nitro-2-pyridyl)thio]pyrimidine-5-carboxylate	0.299957432	0.25740018	0.207078206	0.205895567	0.227551306	0.256818431	0.18036814	0.161050791	0.168889506	0.179962826	0.188961459	0.231163354
L-Indospicine	0.034930535	0.043747761	0.038363757	0.033237729	0.06244199	0.049896671	0.061592792	0.061381926	0.078485851	0.055772414	0.122038067	0.08109565
L-Hypoglycin	0.017151977	0.027761965	0.008881837	0.015487664	0.051229369	0.010390522	0.062944643	0.075392607	0.041575224	0.008300292	0.045492959	0.013619747
"2-Amino-3-methyl-3H-imidazo[4,5-f]quinoline"	0.002729604	0.004871284	0.00433434	0.009820789	0.006835216	0.004889017	0.004740964	0.00424897	0.006416684	0.009500581	0.010479384	0.008586687
Ectoine	0.051058644	0.069563625	0.070553363	0.056282312	0.086869111	0.053398408	0.103821478	0.090702592	0.14587421	0.092803438	0.180418847	0.103771783
Neuraminicacid	0.014267292	0.017884922	0.015219491	0.014633627	0.01688397	0.017316907	0.020737797	0.021626824	0.02364824	0.015652983	0.031185823	0.024322011
Deoxycytidine	0.232267597	0.368470822	0.418907746	0.286830847	0.482720501	0.293442162	0.415441262	0.450958982	0.661059922	0.545824512	0.760582689	0.622080838
2'-N-Acetylparomamine	0.001873125	0.003304461	0.003400792	0.000886075	0.001397164	0.000751491	0.006478092	0.007565509	0.007043639	0.003204551	0.003951795	0.002176889
Proclavaminicacid	0.010797231	0.017314567	0.014151623	0.045230505	0.011078291	0.009685498	0.011979993	0.020438417	0.030510272	0.013101813	0.026985937	0.036404929
1-phenylethan-1-one hydrazone	0.04268008	0.037647304	0.06494267	0.05102373	0.055027813	0.041942614	0.066664703	0.056115238	0.083811323	0.053764615	0.08373259	0.058863258
Zearalenone	0.001426678	0.001853699	0.001180689	0.000410095	0.000773963	0.001160959	0.001034324	0.001564969	0.001484422	0.000730064	0.000972637	0.000879875
N5-(L-1-Carboxyethyl)-L-ornithine	0.005328741	0.009855908	0.011025522	0.005928123	0.009259755	0.006052515	0.012931128	0.011743639	0.026151438	0.013673833	0.021611864	0.019894576
"3-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol"	0.017163984	0.017083285	0.009329589	0.00574112	0.008839133	0.007494386	0.023059028	0.018515002	0.019294867	0.014480162	0.012188818	0.010328634
Threonylserine	0.001868649	0.002331099	0.002141341	0.005567864	0.001965145	0.005788494	0.007099895	0.002291483	0.006960564	0.002967643	0.007085203	0.005881975
"2,4,6-triaminotoluene"	2.996494656	3.902585177	5.135499229	3.855727805	4.38197003	3.245457113	5.65083773	4.642446791	6.614816009	4.474924043	7.06937556	4.143221875
2_5-Dioxopiperazine	2.01987343	2.486925698	3.338361901	2.693758904	3.081775494	2.23729107	3.254832049	3.442805173	3.151880179	3.383171626	3.107617228	3.572049347
lys-thr	0.002884865	0.004607175	0.003592771	0.00062799	0.003286847	0.002741546	0.002970424	0.004774967	0.006253865	0.003481202	0.007134552	0.009904386
"4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one"	0.006763909	0.007153091	0.004604451	0.003706576	0.004544726	0.006086314	0.004781187	0.004946482	0.004770238	0.004404681	0.00466728	0.005632006
D-Ala-D-Ala	0.087360104	0.11434814	0.108919	0.075678038	0.135791439	0.109217464	0.149057522	0.153382422	0.201938508	0.131701357	0.273515961	0.163823708
Leucinamide	0.012751595	0.009527267	0.01610902	0.013571095	0.014469252	0.011124978	0.018488724	0.01565604	0.0230313	0.013721676	0.022640968	0.01604206
WS1228A	0.001348007	0.001168877	0.001682434	0.002797651	0.003376643	0.002304754	0.002048695	0.00107246	0.008803664	0.003180617	0.004831736	0.002998319
"N,N-Dihydroxy-L-valine"	0.049397664	0.01764169	0.03741895	0.049467868	0.059212522	0.046341368	0.039979924	0.052210809	0.034323313	0.024711015	0.039308072	0.037368892
4-Imidazolone-5-propanoate	0.000889449	0.001251728	0.001115441	0.001014696	0.001452579	0.000969831	0.002036894	0.001411733	0.001232264	0.001676107	0.001957067	0.001320621
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid	0.176048021	0.060315011	0.173350343	0.207700006	0.223942084	0.166149313	0.193503629	0.267398315	0.187057208	0.096675481	0.174846034	0.163240079
Neopterin	0.641147136	0.228735058	0.516340335	0.599750882	0.641356104	0.554660664	0.575157169	0.705639199	0.556559846	0.318101681	0.50185455	0.538281805
"4-[4-(Trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-c]pyridine"	0.024636217	0.008620759	0.015913827	0.019485333	0.025035087	0.025715613	0.016433662	0.022895112	0.018798206	0.013306882	0.020121881	0.022425735
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate	0.001605807	0.000545721	0.085397996	0.000597935	0.000638248	0.000508795	0.000702791	0.000642785	0.000666385	0.000662022	0.000777924	0.000648358
S-Acetylthioethanolamine	0.021698798	0.011336354	0.016415749	0.005482606	0.005118874	0.004061891	0.01058476	0.012061554	0.01646996	0.002344851	0.005660326	0.003284756
"2-Hydroxyamino-3-methyl-3H-imidazo[4,5-f]quinoline"	0.004319775	0.005014942	0.004386124	0.005355072	0.004604535	0.00356333	0.004566578	0.003979777	0.004674286	0.007044186	0.007598665	0.004210342
Norepinephrine(Noradrenaline)	0.001114021	0.014922486	0.001122902	0.019420352	0.00166552	0.001134602	0.0726161	0.002629759	0.001830046	0.001196692	0.002325068	0.001118074
tetridamine	0.000816813	0.000679993	0.001254535	0.000443956	0.001138548	0.000959196	0.000812501	0.000906429	0.000955051	0.000777213	0.001377882	0.001177326
Albendazole	0.0458849	0.035064786	0.050167826	0.050017986	0.045243797	0.040313333	0.048397292	0.038931289	0.051096165	0.046724216	0.071812763	0.042649447
Ecgoninemethylester	0.000936127	0.001528169	0.002348116	0.00081599	0.000840285	0.000834492	0.003002449	0.003756067	0.004513827	0.000755421	0.000496453	0.000994883
UV9702000	0.002323394	0.002199247	0.002571334	0.001792885	0.00394304	0.003328305	0.003147326	0.000584016	0.002947985	0.002760965	0.004650747	0.004406381
D-glycero-D-manno-Heptose1-phosphate	0.005037419	0.00475939	0.004850457	0.00400713	0.004594819	0.003636623	0.00469134	0.004729663	0.005238585	0.004528093	0.005644023	0.005021975
Milrinone	0.02665038	0.031107145	0.076340407	0.019294613	0.024511656	0.008420031	0.040838153	0.074372386	0.051566128	0.022176533	0.032341241	0.022712025
4-Undecylbenzenesulfonic acid	0.023666478	0.012144181	0.018428991	0.018163086	0.017425245	0.021637365	0.00789537	0.015217898	0.011772883	0.018428452	0.017854996	0.012084479
Apocynin	0.018230532	0.009436329	0.023545933	0.007876528	0.009108775	0.00680517	0.014280508	0.017979895	0.023813232	0.007411881	0.008471984	0.007247825
Acetylcadaverine	2.978879927	2.915175441	3.228123208	1.168264324	1.649742995	2.652915244	2.685345148	2.931910171	3.368623331	1.628211796	2.560295186	2.804916752
Val-Met	0.00659148	0.011719407	0.009585898	0.003438785	0.008115585	0.007672706	0.002374944	0.013474915	0.016895577	0.011752554	0.012354611	0.018386815
Imidazole-4-acetaldehyde	0.613330379	0.458214256	0.573249331	0.302021217	0.565453625	0.558661303	0.388135282	0.432960956	0.60168336	0.508400855	0.348882772	0.33035297
2-(Phenylsulfonyl)aniline	0.004363625	0.003832849	0.012712142	0.002256457	0.002852603	0.000886828	0.00889448	0.0103918	0.008988104	0.001957312	0.004457569	0.00253136
Alanyltryptophan	0.004871985	0.009134904	0.00980522	0.001144152	0.004471749	0.004525052	0.001924364	0.007954954	0.012589384	0.007359045	0.011062415	0.013430676
N-Methylpyrrolidone	0.152408166	0.170388276	0.174848233	0.088648602	0.111336843	0.118049342	0.147260503	0.19759201	0.170007375	0.115651518	0.130343979	0.111103629
1_2-Diaminobenzene	0.144017535	0.158698298	0.202995057	0.139158604	0.127777732	0.120285246	0.179266403	0.173930934	0.204865792	0.145984634	0.170231325	0.128330591
Isoleucine - 6C13	25	25	25	25	25	25	25	25	25	25	25	25
butanethiol	0.003230061	0.001793449	0.003518116	0.002526499	0.003285985	0.002769006	0.003061443	0.002068679	0.001774015	0.003122093	0.003391497	0.002858186
Taurine	5.503778052	6.10771255	6.224778936	4.12655202	5.631079188	5.30772116	5.041810012	5.592583791	5.761454022	5.501568013	6.289406806	5.811743801
Onapristone	0.045585069	0.039194773	0.036416689	0.037319443	0.039098836	0.048174107	0.033000124	0.031258567	0.030506443	0.039665703	0.034658481	0.038426691
1_4-Diaminobutane;Putrescine	0.004022909	0.005100997	0.005195685	0.00352479	0.003795757	0.003596305	0.005355881	0.004367885	0.005292244	0.004685261	0.005290811	0.00499201
Butenylcarnitine	0.197404983	0.240858149	0.243317088	0.159075268	0.223175087	0.251903556	0.205863736	0.260037606	0.244257867	0.285822084	0.285266415	0.330366484
Primidolol	0.010686503	0.067701605	0.136402008	0.111149267	0.032104824	0.013123987	0.028231824	0.036854581	0.094524617	0.015047304	0.084307313	0.037707212
Hypoxanthine	16.9101696	21.34369238	23.63393988	13.09337681	18.46887619	14.59139443	20.10227873	22.07233681	22.67534813	18.75283267	18.76844854	17.90100092
Cholinesulfate	0.031144605	0.017682914	0.028052273	0.049383476	0.047408308	0.02325752	0.048168128	0.019265355	0.028981872	0.070861486	0.049897157	0.030901845
Leu-Pro(Leucyl-Proline)	0.019666603	0.025164943	0.025720567	0.0064002	0.007477547	0.015509421	0.009443107	0.033160976	0.040749276	0.020773279	0.017748333	0.043220751
"3-Hydroxy-2,4,5-pyridinetrimethanol"	0.028609538	0.035807716	0.026251449	0.0117068	0.017081545	0.017388975	0.043398855	0.041466613	0.026872908	0.019925987	0.031477925	0.021950794
Ecgonine	0.065578319	0.055758005	0.060195451	0.018968454	0.035958681	0.044891451	0.066328471	0.074519001	0.068851159	0.024777731	0.043509438	0.045002181
N-Acetyl-D-galactosamine	0.161955535	0.164171166	0.136504095	0.080417269	0.12137416	0.113840848	0.195114435	0.181703477	0.123862877	0.106102268	0.147760846	0.119168947
N1-Acetyl-5-methoxykynuramine	0.01128792	0.019250184	0.017860631	0.007812565	0.003387393	0.011675957	0.004205713	0.018815475	0.027223555	0.01013733	0.017080948	0.025700019
Dambonitol	0.012146444	0.014597934	0.018569252	0.760640176	0.013298043	0.013836989	0.013614261	0.012179425	0.011991237	0.012205049	0.008808441	0.009368329
Hydroxyhexanoycarnitine	0.027535514	0.044167736	0.043460701	0.027441882	0.045933244	0.036847103	0.033222301	0.045023803	0.055347594	0.056341435	0.057800451	0.051606924
Acetylcholine	6.18426733	8.771935598	7.921200378	3.937103849	5.590021466	5.286542796	7.497327997	9.018027816	9.541319454	7.05925538	7.845521555	6.088527303
3-Hydroxy-4-methylanthranilate	0.005231965	0.005303657	0.0054634	0.00505476	0.0045232	0.005888286	0.006006783	0.004495207	0.005512756	0.004121174	0.006109775	0.005172418
Thiamine	27.37444657	19.57935397	23.25204886	27.02263435	29.32334577	28.38238606	17.41906836	14.2779996	17.45608467	21.72951902	31.42664971	27.01926979
Propionylcarnitine	0.432933329	0.548017806	0.522946222	0.265334606	0.366587372	0.366038707	0.448148081	0.582200776	0.556967433	0.457344107	0.475009401	0.399942485
"2,7,9-Trimethyl-4H-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one"	0.004541758	0.00333134	0.004335318	0.176101074	0.002228286	0.001879776	0.003403403	0.004576172	0.002664767	0.002793161	0.003673378	0.00462245
L-(-)-Methionine	0.054293881	0.070482684	0.06850232	0.040059299	0.050974296	0.042632457	0.040426705	0.067092365	0.079806599	0.057552619	0.077191557	0.058377384
Lisofylline	0.016770347	0.015932335	0.019277935	0.018944795	0.02023086	0.02060417	0.011746336	0.016592999	0.024894597	0.0193986	0.025085376	0.021351594
2_6-Diaminoheptanedioicacid	0.20344303	0.271163379	0.200254609	0.164574064	0.13726699	0.134456793	0.195078015	0.196568324	0.207908053	0.132120162	0.148542135	0.185050497
2-Aminophenol	0.002689303	0.002102036	0.002742982	0.001895259	0.002293107	0.001767675	0.001895023	0.001996122	0.002353096	0.002304481	0.002690426	0.002275488
(+)-Retronecine	0.030951769	0.019665895	0.024004598	0.036712624	0.045251058	0.043796055	0.020820414	0.015641667	0.020130029	0.027945315	0.054736529	0.040433852
6-Oxo-pipecolinic acid	0.049976334	0.050149746	0.043211878	0.030054479	0.048336266	0.047100844	0.042668492	0.045657527	0.038192128	0.049870759	0.051305603	0.046233632
?-Lapachone	0.019370815	0.019917597	0.021137867	0.014194996	0.018441422	0.018288196	0.016722793	0.018540231	0.018812448	0.019491679	0.019368968	0.018962314
D-Pipecolicacid	14.86336798	18.46684393	19.01917091	10.66483183	15.39838323	12.36853939	18.8477053	20.40402214	21.14331941	19.26775912	23.75016118	17.24786248
(3R)-beta-Leucine	1.885841634	2.796808465	2.726882784	1.114232276	1.703925345	1.400739903	2.255252625	3.216109829	4.44517376	1.816587499	2.528359406	1.816567271
Selsun	0.020632513	0.023154388	0.016060846	0.014262665	0.015856343	0.018608459	0.009546046	0.010797115	0.012621727	0.014926571	0.011635844	0.014571701
Prolinamide	0.022187364	0.022360536	0.039669837	0.032644362	0.038163154	0.029031913	0.019321693	0.029451153	0.029439067	0.030965757	0.045232546	0.027160172
Pirimicarb	0.000486566	0.000454223	0.000748417	0.000230425	0.000710184	0.000407619	0.00260955	0.0011395	0.00254675	0.000597814	0.00213043	0.000407215
Allyl Cyanide	0.029513003	0.027119069	0.048315934	0.022230193	0.022896719	0.017961974	0.03638973	0.036472745	0.044829893	0.023234069	0.027235161	0.0181145
Benzamidine	0.995967097	0.912650453	1.652096346	0.767021464	0.782373143	0.608611374	1.240789038	1.273571424	1.516682419	0.800950318	0.957521	0.615657055
Hexanoylglycine	0.001574033	0.005305092	0.009380707	0.004980263	0.0033706	0.005683316	0.011473026	0.013187234	0.011831647	0.002942904	0.003424564	0.003113487
2-Aminoacetophenone;O-Acetylaniline	0.004367057	0.000321322	0.006085287	0.004689701	0.00599437	0.004490819	0.004416599	0.005134245	0.005754197	0.006183348	0.008045904	0.005715268
3-Butyn-1-al	0.000590383	0.001096438	0.000337224	0.000718408	0.000256535	0.000818081	0.000538166	0.000948796	0.000592943	0.000904053	0.000875897	0.000838412
2-coumarate	0.019417255	0.024944944	0.026864593	0.024829915	0.029561466	0.022888886	0.020429274	0.026520827	0.029589374	0.030673348	0.041957919	0.028913713
L-Tyrosine	0.019417255	0.024944944	0.026864593	0.024829915	0.029561466	0.022888886	0.020429274	0.026520827	0.029589374	0.030673348	0.041957919	0.028913713
(S)-2-Acetolactate	0.008774165	0.012071188	0.010099924	0.009215768	0.009011628	0.008753918	0.007434867	0.012375797	0.009566445	0.008436465	0.011282025	0.010749783
procainamide	0.006601045	0.011931277	0.010119809	0.007019384	0.011891388	0.00835509	0.008641054	0.00810743	0.009793233	0.010505185	0.015128409	0.011844324
Dihydrothymine	0.379027673	0.502780059	0.495718973	0.390568928	0.469403091	0.384304162	0.352255782	0.433565063	0.433559902	0.48868809	0.515708858	0.461996942
N-NITROSOMETHYLVINYLAMINE	0.005279946	0.003757618	0.006717235	0.005904651	0.003810324	0.003675778	0.004638732	0.00363777	0.005633254	0.004760768	0.003882753	0.003758342
3-Aminopropane-1-sulfonic acid	0.003324117	0.004801622	0.002657106	0.002330192	0.004700609	0.002766148	0.001995792	0.004967842	0.004220852	0.00447923	0.006611799	0.004102785
Ala-Tyr(Alanyltyrosine)	0.00110219	0.001434968	0.001363943	0.000222337	0.000683824	0.000740269	0.000506679	0.001313385	0.001984061	0.000920761	0.001493748	0.001691842
1-Amino-1-deoxy-scyllo-inositol	0.015753077	0.024380145	0.027840321	0.350900634	0.026424971	0.024403213	0.016819937	0.020784343	0.019096318	0.024012562	0.022296028	0.013832917
Iminoerythrose4-phosphate	0.000756071	0.001257808	0.002056326	0.001055277	0.001862306	0.001276797	0.001441213	0.001865299	0.002143559	0.002148104	0.002332751	0.002197145
AS3325000	0.034938106	0.048600299	0.045823554	0.032702327	0.053877343	0.033212253	0.041720657	0.046763879	0.060050373	0.003007031	0.087456327	0.04360483
2-Hydroxy2-methylbutyricacid	0.00038854	0.000392695	0.000385743	0.014693418	0.000464874	0.000634506	0.000388057	0.000281111	0.000308465	0.000436396	0.00040247	0.000279718
Atagabalin	0.000299009	0.00024321	0.000403494	0.000348814	0.000265653	0.000217739	0.000296541	0.000305414	0.000344943	0.000385467	0.000437189	0.000273393
2'-Deoxycytosine	0.001165369	0.00378347	0.003473486	0.000855354	0.001249437	0.000526472	0.002978846	0.005183124	0.005324637	0.00115213	0.001801584	0.001266102
"(Z)-N-(6-Amino-2-{(Z)-[(2,3-dihydroxyphenyl)(hydroxy)methylene]amino}-1-hydroxyhexylidene)serine"	0.000115581	0.000990168	5.89145E-05	0.001203659	0.000121114	5.26866E-05	0.001936341	7.23281E-05	5.89408E-05	0.000121768	0.000163399	6.45221E-05
1_5-Anhydro-D-mannitol	0.001317265	0.00151288	0.001768321	0.064913278	0.001654689	0.001507901	0.001449326	0.001297438	0.001631777	0.00141673	0.001227761	0.000983874
Benzocaine	0.201292386	0.246005422	0.285900129	0.231049371	0.352031905	0.195284283	0.324110255	0.358415208	0.396903866	0.349717116	0.582363376	0.257371528
Difenoxurone	0.003226536	0.005792689	0.006635876	0.013518109	0.006021429	0.005083505	0.004526146	0.003986913	0.007010268	0.011472249	0.008980082	0.006347932
2-[4-(tert-butyl)-2-chlorophenoxy]-3-nitropyridine	0.034360828	0.022576099	0.035436384	0.026449916	0.021546689	0.032551309	0.025859461	0.021048215	0.028654374	0.02267253	0.029142077	0.031309733
[FAoxo_amino(6:0)]3-oxo-5S-amino-hexanoicacid	0.032482911	0.044039178	0.027591642	0.009975814	0.011543403	0.011504918	0.035518026	0.031987065	0.041995009	0.019221365	0.01702594	0.010333102
Biotinamide	0.007429233	0.007571514	0.010386478	0.006074584	0.011355342	0.004404926	0.008677227	0.008164438	0.011785285	0.009700228	0.011652354	0.005613856
4-Guanidinobutyric acid	0.101654352	0.09161336	0.072668252	0.086189857	0.155638989	0.113510034	0.078408071	0.086852547	0.081130247	0.106446702	0.194877983	0.122661748
N-Ribosylnicotinamide	0.908328172	1.185365247	1.011380909	0.881530832	0.90441986	0.928902042	0.755103936	1.208520907	0.933392865	0.856780929	1.096937835	1.081892317
Cyclohex-2-enone	0.03132009	0.020372864	0.025023649	0.037094172	0.045827573	0.044248013	0.021791162	0.016602342	0.021221998	0.003327253	0.055574564	0.041281092
N2-Acetyl-L-aminoadipate	0.064175793	0.072597839	0.086942043	0.058328491	0.060588639	0.05318011	0.075529056	0.09571763	0.098427347	0.059271893	0.098785755	0.081784096
1-Aminocyclopropane-1-carboxylate	0.506586359	0.55506808	0.604264517	0.480324269	0.575012279	0.516486686	0.520290263	0.533842995	0.580840775	0.607599083	0.639618037	0.574767444
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate	0.122927761	0.105788632	0.125471726	0.070117635	0.072911625	0.082163204	0.106656715	0.118850624	0.118551385	0.088509543	0.070697154	0.067625835
Queuine	0.041054516	0.038184498	0.066343343	0.130561416	0.113314994	0.067224713	0.035531648	0.028770219	0.059994063	0.101058465	0.085356347	0.082843921
D-2-Amino-hexano-6-lactam	0.09146005	0.113841853	0.145031441	0.080456293	0.095415819	0.080146339	0.106310918	0.130837221	0.146913976	0.095048898	0.128906252	0.090727142
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid	0.010186094	0.016689638	0.016350124	0.007070011	0.02117166	0.01829846	0.012315918	0.015921785	0.015846949	0.020938312	0.024336523	0.018404486
Levetiracetam	0.063823066	0.09229417	0.077764111	0.056180828	0.07495842	0.074497179	0.06085974	0.069709726	0.076240314	0.070319081	0.089754905	0.082401856
(R)-3-Amino-2-methylpropanoate	2.64542794	3.049833248	2.998368274	3.248107577	3.422670471	3.303516982	2.15045787	2.473600109	2.793163614	3.410317255	3.782741387	3.732822501
EPK	0.044945678	0.042951986	0.032953417	0.023071792	0.027663602	0.031152895	0.026897218	0.070251669	0.053782839	0.038206549	0.06998535	0.069400034
1-Pyrroline-4-hydroxy-2-carboxylate	0.004347025	0.004095085	0.004827281	0.021973704	0.00616925	0.004716675	0.004030577	0.004545892	0.004946695	0.006034741	0.005556119	0.005984653
LU3453000	0.050623546	0.062472578	0.062545052	0.038125003	0.056530102	0.051846207	0.049290877	0.060906532	0.062845622	0.057599748	0.059717356	0.054199481
Choline	105.8229501	99.2427514	102.9098046	65.19970938	92.14471981	84.8789143	81.32939369	89.13272151	91.64759937	84.82741541	93.1019083	91.31156289
(S)-Carnitine	0.008866399	0.009520431	0.008760299	0.004905009	0.046740088	0.006464897	0.007674046	0.013229879	0.011570805	0.011407813	0.062170803	0.01279004
fagomine	0.01896012	0.023789725	0.018772839	0.024849688	0.019711208	0.024078985	0.021779448	0.020316927	0.012310433	0.019022115	0.0223475	0.026281381
Tris(hydroxymethyl)aminomethane	0.056464673	0.046995496	0.055673839	17.66556885	0.064128434	0.067112018	0.207771666	0.158638048	0.107092851	0.135628376	0.102441037	0.105678316
dinotefuran	0.006114227	0.004829223	0.00928251	0.003785146	0.004100015	0.004472722	0.005767598	0.006228864	0.009475467	0.006073089	0.00571835	0.005830844
O-propenoyl-D-carnitine	0.288171599	0.457888429	0.457824603	0.296287852	0.417849172	0.357147117	0.349687028	0.522968695	0.627067055	0.537516967	0.568274561	0.484092315
N-(6-Aminohexanoyl)-6-aminohexanoate	0.097116643	0.1624966	0.109245963	0.03741263	0.072581483	0.107356133	0.043739123	0.122364599	0.182750276	0.149070251	0.157894804	0.229600636
Guanine	33.52976047	23.52062527	34.74420041	19.17590474	28.43066429	24.15552765	23.46087915	31.78461674	24.60111013	21.33921148	25.85996237	24.28066151
Imipenem	0.000389714	0.010170075	0.000658551	0.002788671	0.001832169	0.001061567	0.001340156	0.00143146	0.000699958	0.000576905	0.000850029	0.001645989
L-Ergothioneine	0.007463518	0.012798195	0.016562642	0.006709421	0.004886913	0.002416879	0.010321483	0.019758467	0.015201692	0.006150305	0.006662294	0.002814804
N5-Hydroxy-L-ornithine	0.004366549	0.004386281	0.006198351	0.002007837	0.004360046	0.00357103	0.004241406	0.004546294	0.005808596	0.003891961	0.004995867	0.004437357
Carnosine(beta-alanyl-L-histidine)	0.013021535	0.01711543	0.019263961	0.00827735	0.013816376	0.008549455	0.015473337	0.017601298	0.019745436	0.014851246	0.01939066	0.01279676
Butobarbital	0.00559932	0.00737877	0.00709073	0.005103913	0.007686862	0.00465797	0.007838053	0.00858453	0.010305863	0.009643365	0.0117669	0.006887798
L-Tyrosinemethylester	0.00559932	0.00737877	0.00709073	0.005103913	0.007686862	0.00465797	0.007838053	0.00858453	0.010305863	0.009643365	0.0117669	0.006887798
2'_3'-CyclicCMP	0.00046556	0.000557732	0.000561507	0.00045312	0.000469398	0.000475133	0.000399646	0.000424329	0.000569898	0.000589591	0.00053581	0.000549111
beta-Aspartylleucine	0.003107124	0.003484465	0.001732071	0.001647687	0.000943731	0.003532304	0.000662054	0.003510257	0.004431266	0.003162353	0.002492217	0.004876539
leu-gln	0.002556212	0.004473919	0.002297476	0.00083091	0.001982054	0.002934688	0.000889898	0.003119675	0.005385173	0.004385806	0.004553027	0.006983149
Troxacitabine	0.000687919	0.000560389	0.000889656	0.000556978	0.001188813	0.000728545	0.0005811	0.000589953	0.000708059	0.001056947	0.001341678	0.000922631
"6,8-di(tert-butyl)-4-oxo-4H-chromene-2-carboxylic acid"	0.003612386	0.003152534	0.007689042	0.005500507	0.006805887	0.005719482	0.003843904	0.004674003	0.00411321	0.004232259	0.005309519	0.004858163
Guanadrel	0.000273771	0.00029951	0.000726205	0.000158756	0.000549637	0.000621438	0.000561296	0.000565876	0.000843739	0.000491987	0.0006892	0.000604317
2-[(5-chloro-3-pyridyl)oxy]-5-(1H-pyrrol-1-yl)pyridine	0.015310779	0.021256531	0.018380289	0.015346828	0.023459762	0.018906462	0.012252035	0.014171315	0.01659932	0.022161054	0.024837403	0.024684145
"2-phenyl-4H-furo[2,3-h]chromen-4-one"	0.027675054	0.036893811	0.039831634	0.016038537	0.033542366	0.030532467	0.032217654	0.038831238	0.040793045	0.037665241	0.038854636	0.038927358
NP-015145	0.035606096	0.06474736	0.068177633	0.038274192	0.064924093	0.044869877	0.04079156	0.051074997	0.073825989	0.079240123	0.09450421	0.082024234
Acetyl-L-carnitine	13.12252348	15.9480654	15.55447935	10.10061961	13.5070156	12.94935645	12.55162567	15.25944003	15.09043417	13.8665663	14.61907385	13.05984617
N2-(D-1-Carboxyethyl)-L-lysine	0.046693636	0.061791741	0.067249756	0.051792502	0.06852929	0.03887966	0.060662422	0.059365901	0.072759169	0.087342608	0.101968058	0.072003828
gamma-Glutamyl-gamma-aminobutyraldehyde	0.010136121	0.017232775	0.016627216	0.004899582	0.006551122	0.009227654	0.007502484	0.021212656	0.026400183	0.015157653	0.015240339	0.024927235
Ambrette musk	0.00042088	0.000620778	0.000985832	0.000179118	0.000463019	0.000349165	0.000403647	0.000713965	0.001104372	0.000794187	0.001162864	0.000954893
"5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one"	0.013801841	0.022965681	0.029336955	0.010220846	0.018830093	0.01606156	0.018421624	0.027633072	0.029242045	0.019496828	0.021923814	0.021206825
tranexamic acid	0.022713003	0.03215695	0.030047272	0.019438242	0.044057936	0.026277545	0.028730462	0.034845338	0.046987279	0.037812694	0.083051142	0.030617878
5-Hydroxymethyldeoxycytidylate	9.32561E-05	0.000181967	0.000497538	0.000175969	0.000110105	9.79114E-05	0.000286814	0.000319921	0.000498466	0.000237175	0.000225564	0.000322644
2_2'-Iminodipropanoate	0.084810806	0.075899675	0.031342168	0.089818194	0.076793286	0.057922136	0.095571186	0.0959523	0.108461201	0.095162587	0.089679271	0.068481082
L-isoglutamine	0.027512513	0.032975914	0.043446689	0.031894628	0.040887915	0.029461772	0.029513666	0.033739633	0.000955388	0.044372793	0.048897399	0.031931674
S-Aminoethyl-L-cysteine	0.00485381	0.004475713	0.006508711	0.008394033	0.011243446	0.010728884	0.005203036	0.004344445	0.00559541	0.00907735	0.012245121	0.009613929
NP-020240	0.0168347	0.011775446	0.036502811	0.026344443	0.027179664	0.024331134	0.018589957	0.015598418	0.017773782	0.015829526	0.020115225	0.016045801
6-Deoxy-3-O-methyl-beta-D-galactopyranose	0.002242518	0.003210175	0.00414804	0.002690099	0.000445526	0.003685138	0.00035863	0.003698832	0.00538134	0.00496787	0.006321054	0.005393013
Chalcone	0.000673532	0.000891472	0.001164845	0.000757795	0.001022729	0.000883825	0.000919207	0.000976507	0.001123087	0.000704797	0.000893438	0.001226587
L-Kynurenine	0.005622545	0.007216049	0.007238909	0.007255635	0.01572477	0.007689969	0.007236126	0.00788289	0.010215304	0.016360066	0.024395816	0.012010773
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL	0.005622545	0.007216049	0.007238909	0.007255635	0.01572477	0.007689969	0.007236126	0.00788289	0.010215304	0.016360066	0.024395816	0.012010773
ala-met	0.000153973	0.000154765	0.000171906	0.013467576	0.01462629	0.008365475	0.000170322	0.000146623	0.000341605	0.031436833	0.022272595	0.017493534
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol"	0.002276636	0.002419151	0.003442429	0.001549698	0.002258281	0.002093131	0.002640466	0.006104813	0.003026291	0.003533702	0.002663787	0.002100609
NP-021844	0.033105419	0.032849606	0.047606213	0.035795395	0.044978938	0.038489162	0.034477482	0.032603193	0.047366603	0.039046925	0.052522235	0.046000944
flavylium	0.003293145	0.003483147	0.001168295	0.000391366	0.001904522	0.000676958	0.002545234	0.002318842	0.001540187	0.00129526	0.001761197	0.001187932
Butabarbital	0.002068496	0.002601561	0.002878997	0.001071485	0.001460915	0.001778221	0.001635303	0.003434203	0.003741495	0.00243003	0.003962482	0.003171112
APM	0.000664661	0.000615319	0.002755737	0.00102984	0.000909746	0.000614922	0.003765325	0.003160467	0.00314061	0.003351765	0.003153753	0.000630179
Hypotaurine	0.016202129	0.017091305	0.020378118	0.011708355	0.017739858	0.016028401	0.017618646	0.021419438	0.02566354	0.022051681	0.024745038	0.022161345
D-Erythrose4-phosphate	0.015864911	0.022047039	0.022317033	0.015481151	0.021901696	0.018112524	0.027669006	0.010751331	0.02656834	0.017078017	0.02644236	0.02448021
Leucylasparagine	0.001821997	0.003157014	0.00197737	0.000718534	0.001278845	0.002363841	0.000783772	0.002899058	0.004643669	0.002747918	0.003371579	0.008069091
Glutarylcarnitine	0.033981055	0.042494447	0.033367692	0.03384938	0.058632087	0.07644422	0.039836638	0.129033346	0.033026761	0.057029418	0.076709454	0.090108077
"1,3-Dipropylxanthine"	0.008212853	0.004989069	0.016060865	0.006189753	0.011042365	0.004480613	0.063435088	0.02704331	0.047601384	0.014596048	0.043403945	0.006845362
1_4-Lactone	0.640633812	0.723047399	0.708097473	0.084840035	0.823771866	0.775910205	0.496073636	0.577977066	0.751432475	0.782982462	0.86271913	0.870283926
D-Proline	0.902889276	0.973445233	0.995123644	0.609548297	0.707772964	0.6077826	0.997382682	1.083821034	1.210833967	0.741028986	1.067770496	0.814510923
Asparaginyl-4-hydroxyproline	0.011825474	0.016894963	0.022561382	0.011739925	0.015113566	0.011241613	0.012056474	0.016611984	0.013011511	0.016883711	0.019175318	0.013061414
Creatine	62.69057915	72.20385013	66.51010989	53.35555057	61.58689182	61.46999954	55.12315422	60.89341208	62.81648247	62.13994095	64.49461272	62.33703427
Dethiobiotin	0.019478672	0.02189602	0.024339895	0.017181545	0.021005113	0.015259649	0.020520503	0.025302674	0.027200582	0.020585919	0.0214418	0.019787518
(2S)-2-Amino-8-hydroxyoctanoic acid	0.127192131	0.116376917	0.144425365	0.090249314	0.148286969	0.09288873	0.140881036	0.121780223	0.143907295	0.115762902	0.153715576	0.1141186
4-Fluoro-?-pyrrolidinobutiophenone	0.052248303	0.069635597	0.100688774	0.084428422	0.106497954	0.07791815	0.066029986	0.087791934	0.110462884	0.128733172	0.17202028	0.091396954
MFCD00025555	0.276602818	0.243250512	0.299091308	0.153886475	0.237820108	0.201561188	0.269289203	0.259409893	0.282835998	0.205558227	0.204148493	0.237462426
N-Methylhistamine	0.539221461	0.441942092	0.798290675	0.456727581	0.655339799	0.548448348	0.648331233	0.539451889	0.716699051	0.482600583	0.67570329	0.67708599
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol"	0.003835246	0.004614401	0.005008587	0.005546276	0.007578474	0.005533733	0.00308778	0.0031862	0.003906771	0.005021893	0.00602738	0.004352795
4-phenylsemicarbazide	0.24318878	0.236034018	0.267786046	0.223978973	0.276051125	0.328356089	0.16322611	0.170404504	0.303455609	0.267694352	0.28376645	0.001793443
4-Acetamido-2-amino-6-nitrotoluene	0.001682295	0.010209567	0.001830233	0.017025021	0.001862608	0.001995287	0.030664001	0.001288924	0.002103885	0.001725054	0.001751301	0.001896426
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine"	1.538191468	1.339099255	1.132887534	1.078856352	1.152171654	1.578665123	0.792277041	0.781758014	0.880587414	0.942670143	0.845744195	1.182031283
"3-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-5-methylisoxazole"	0.207125572	0.148521393	0.308511085	0.243026965	0.164824071	0.189763673	0.23175951	0.230290628	0.159792141	0.089149874	0.097720379	0.086310382
Apigenin7-O-beta-D-glucoside	0.007384176	0.004473317	0.006171403	0.003212007	0.003911404	0.005638807	0.002655901	0.001821548	0.003190057	0.003115578	0.002694843	0.004308799
Pyrrole	0.105325409	0.12940913	0.168560385	0.102955798	0.135990296	0.105871776	0.099150235	0.096585402	0.124642092	0.131922604	0.099855053	0.117347078
Zalcitabine	18.70461412	20.914981	21.38623686	25.3460222	34.95625224	26.07939488	17.38136613	18.93575246	22.00198881	31.85963703	39.62335455	28.01063616
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one"	0.063098113	0.076108596	0.095895903	0.0594457	0.071501335	0.059597143	0.089110211	0.092711388	0.115327955	0.078368215	0.093582325	0.062438932
4-Methylene-L-glutamine	0.011472787	0.002717224	0.012146893	0.009521203	0.009831202	0.005604626	0.010511905	0.015337446	0.013766206	0.010019259	0.011379456	0.008041449
Methylimidazoleacetic acid	0.04609809	0.047354977	0.043181096	0.115442613	0.193446652	0.094179859	0.071768037	0.062105731	0.087169078	0.225786196	0.530997935	0.142533267
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one"	0.474024011	0.289042248	0.89413892	0.634260506	0.672597655	0.602527636	0.465129964	0.414517826	0.374837084	0.358394283	0.462434238	0.352461739
Alizarin	0.005414888	0.00577339	0.006517725	0.004521607	0.006370223	0.005153276	0.005714838	0.005915297	0.006627793	0.006501936	0.007136183	0.005997447
Leucylproline	0.336590314	0.468382737	0.485337186	0.273160808	0.313370057	0.248681003	0.461213795	0.509584074	0.508085873	0.389214629	0.401437106	0.267176204
capuride	0.02014377	0.023713564	0.080214919	0.03292174	0.027241665	0.021506409	0.138953515	0.069135812	0.075978447	0.029221469	0.047490884	0.019928883
N-Acetyl-D-quinovosamine	0.018254815	0.025291949	0.025676495	0.008764029	0.015298488	0.013042805	0.013737551	0.036099656	0.044821615	0.032140388	0.036360055	0.042365857
4-Aminopyridine	0.055193476	0.061956869	0.065308012	0.066388275	0.086777032	0.081285232	0.047028259	0.053711614	0.068518406	0.087511399	0.098768128	0.082095288
Glycerophosphoglycerol	0.029789022	0.036592953	0.044334913	0.017648392	0.037663032	0.019367722	0.045933154	0.063006231	0.065283964	0.044881998	0.069598685	0.038380096
L-gamma-Glutamyl-L-valine	0.018254815	0.025291949	0.025676495	0.008764029	0.015298488	0.013042805	0.013737551	0.036099656	0.044821615	0.032140388	0.036360055	0.042365857
L(-)-Carnitine	14.69204376	18.31485183	18.86871066	10.51206675	15.16933589	12.16210125	18.70022628	20.22285734	20.94237173	19.00937503	23.44676355	16.98893391
gamma-Glutamyl-gamma-aminobutyraye	0.026700184	0.034241695	0.037128149	0.026167208	0.031847921	0.021016496	0.045718289	0.057103692	0.053608516	0.049867198	0.062382262	0.055118433
1-Vinyl-2-pyrrolidone	0.015489025	0.023581555	0.019464278	0.003653957	0.006347107	0.003855403	0.017824947	0.036286588	0.018524939	0.005283823	0.009189096	0.006033838
Arg-Trp	0.011758399	0.015959049	0.011171617	0.004121985	0.00648808	0.009002168	0.00525633	0.010310738	0.011594272	0.011764473	0.014702928	0.01298367
Imidazoleaceticacid	0.01038264	0.026486286	0.03131114	0.04683419	0.055405704	0.039218589	0.037999004	0.021114172	0.027071674	0.044139286	0.057235156	0.038763127
L-Threonine	0.905135049	1.078194123	1.284910642	1.140455191	1.098650295	0.738689475	1.205249943	1.384424795	1.484401145	1.293364915	1.608114317	1.025648542
Acetohydroxamic acid	0.090584813	0.102109746	0.127826391	2.760738601	0.096735779	0.081147295	0.095924218	0.09518031	0.122726591	0.107825967	0.145773251	0.100068392
Pirbuterol	0.172960488	0.217285856	0.244444332	0.125660082	0.161811107	0.151081185	0.237939316	0.32411798	0.270636129	0.222522705	0.212970636	0.169399189
Lysylvaline	0.005607625	0.009126495	0.012169044	0.00533083	0.006401825	0.004815596	0.006784314	0.009609767	0.013895177	0.007214827	0.011069638	0.00949043
Valylglutamine	0.036155876	0.049467707	0.039789462	0.020065227	0.020832234	0.031574635	0.016758416	0.052504061	0.067422773	0.042638943	0.051963352	0.075426728
"8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol"	0.442351656	0.342235912	0.483349428	0.129974214	0.111498264	0.141140643	0.448162012	0.555049522	0.491586394	0.145688734	0.122988251	0.164576133
"5-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-pentyl-4H-1,2,4-triazol-3-ol"	0.031932333	0.036022212	0.046166554	0.025778558	0.030175081	0.018678784	0.030784268	0.037049676	0.03558073	0.020047684	0.023613418	0.023630075
"(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate"	0.00259617	0.058085995	0.014981095	0.074863366	0.003963203	0.007450112	0.248079844	0.0094525	0.006164248	0.003926576	0.002986902	0.00705966
Difloxacin	0.001617509	0.001471839	0.003666774	0.002717958	0.001187149	0.000740505	0.001656919	0.002244046	0.002116175	0.001056298	0.001188247	0.000935594
L-gamma-Glutamyl-L-leucine	0.033522165	0.106865638	0.074515368	0.018920419	0.026055006	0.073169911	0.033713785	0.100046289	0.092151824	0.029223757	0.037783408	0.100906046
N-Acetyl-L-glutamate5-semialdehyde	0.056705296	0.06139282	0.066854333	0.055088451	0.022996511	0.032100924	0.038675591	0.065289144	0.042102823	0.024036397	0.024482038	0.025557568
N-Acetylornithine	0.196288749	0.475119274	0.404664313	0.122931284	0.152137854	0.11317681	0.342071061	0.756290454	0.50710624	0.179798931	0.232122751	0.148858262
NP-015114	0.172475937	0.233969014	0.237315051	0.124633318	0.204659627	0.157537076	0.200412556	0.252232805	0.249523962	0.182477816	0.234891524	0.17298162
hercynine	0.010265887	0.012461784	0.015467001	0.013354264	0.02171957	0.014339691	0.021117343	0.017450514	0.022456739	0.017079556	0.039238085	0.016681942
5-Nitro-o-toluidine	0.013608951	0.016171222	0.018136689	0.021127715	0.029401273	0.02157491	0.012762489	0.015241248	0.017315767	0.025806736	0.032563414	0.022746571
?-Lactose	0.113117626	0.126901929	0.204770249	0.06791189	0.089281963	0.052638243	0.126168128	0.172499698	0.168072769	0.066283904	0.09673677	0.08147948
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine"	0.047288563	0.079290376	0.066147643	0.056186035	0.076514572	0.052553786	0.036870787	0.041012494	0.107008975	0.071698318	0.148175994	0.063833767
"(2S)-1,1-Dimethyl-2-piperidiniumcarboxylate"	0.032794402	0.04988646	0.042036501	0.024223457	0.040253248	0.02849459	0.03463199	0.043096493	0.055133176	0.039276404	0.055943247	0.034132449
2-Aminoacrylate	0.01596618	0.01113996	0.007810555	0.007380242	0.00374593	0.014045301	0.010139436	0.009875776	0.01961936	0.010345156	0.014503348	0.011055151
D-Serine	0.151202233	0.158816978	0.185902073	0.119409949	0.138545982	0.102559508	0.189046416	0.198495867	0.204141059	0.171554743	0.211158217	0.149497792
S-Adenosylhomocysteine	0.116103261	0.147973322	0.118146068	0.098735262	0.113375742	0.106631189	0.104610108	0.120286451	0.12668024	0.148364375	0.139441054	0.126588122
DL-Serine-13C3	0.71339996	0.805112193	0.635702026	0.650838766	0.615614499	0.755282891	0.498963613	0.524901923	0.463113365	0.528450856	0.4772447	0.473747539
Methylazoxymethanol	0.773841183	2.284078813	1.733908286	0.358988526	2.158100802	2.164595258	4.189138947	2.397505521	2.429090148	2.06242571	2.51012348	2.70920686
BX9286000	0.038273683	0.069375051	0.065456488	0.041784082	0.058592268	0.037630818	0.060328847	0.065895654	0.077365568	0.066883893	0.079481346	0.056112097
ile-his	0.027640991	0.045936774	0.040203895	0.04178601	0.03260064	0.037668333	0.037392483	0.034982602	0.04174749	0.04461939	0.047400554	0.05566659
N1-(4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden)-2-chloroaniline	0.016522387	0.020625366	0.018338639	0.001677213	0.017095421	0.017633753	0.012393802	0.016239091	0.015304369	0.016957735	0.017179907	0.016778097
L-Homocitrulline	0.013701415	0.01663518	0.018524304	0.01094817	0.014174889	0.01336035	0.015267581	0.016745018	0.019496138	0.017392667	0.018088633	0.015136514
N-Acetyl-L-histidine	23.11312412	21.87733764	26.3743795	21.09114478	25.73254444	31.10287021	16.03988937	16.51572134	28.70421273	24.75700149	26.86400337	30.05303081
Pro-Pro	0.047625995	0.059666532	0.072521056	0.027379992	0.036567773	0.038631613	0.04660563	0.077044785	0.076169165	0.052854461	0.065851779	0.066994428
ser-gln	0.027059684	0.035514192	0.035113158	0.013855421	0.018089946	0.02522057	0.01597473	0.032260248	0.051003321	0.025920774	0.03567678	0.05008271
DL-Glutamine	13.48145168	16.40248225	15.83112588	10.78567542	12.65638492	12.78305546	12.47724844	15.0771946	15.60416614	12.2833985	14.16805886	12.4536715
ARG-PHE	0.008061927	0.016681675	0.014649043	0.012744163	0.008041447	0.013503904	0.004953313	0.01453538	0.022739331	0.012673419	0.020906726	0.025601354
"3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione"	0.071762604	0.090936965	0.088164444	0.041630204	0.093264595	0.055970493	0.084864477	0.090635171	0.106281573	0.068636658	0.142021262	0.068463591
phe-gln	0.003620969	0.004132228	0.00380611	0.002461164	0.004312759	0.002383741	0.004768209	0.005100134	0.004250391	0.003783807	0.005281964	0.002792568
β-D-Ribofuranosylcreatine	0.185606081	0.240246452	0.189282659	0.188144193	0.216785099	0.13925447	0.198588433	0.300602983	0.189733138	0.255665051	0.258350383	0.158887296
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine	0.017022638	0.032885017	0.026713047	0.015415093	0.022560546	0.019180725	0.022040644	0.025360837	0.032343899	0.025025703	0.036621219	0.020793145
epsilon-(gamma-Glutamyl)-lysine	0.00443324	0.005599455	0.00565692	0.003588463	0.00460807	0.00390433	0.006975253	0.006523382	0.007909781	0.006531145	0.007266432	0.006010826
glu-asp	0.005468728	0.007685549	0.006621608	0.003976409	0.005468452	0.006650164	0.003744784	0.00732504	0.010109424	0.008385523	0.008713886	0.014289941
"2,6-Diamino-7-hydroxynonanedioic acid"	0.00443324	0.005599455	0.00565692	0.003588463	0.00460807	0.00390433	0.006975253	0.006523382	0.007909781	0.006531145	0.007266432	0.006010826
4-(trifluoromethyl)nicotinic acid	0.17048524	0.136063211	0.106978041	0.117774369	0.102670079	0.144054386	0.08067852	0.083976165	0.074010126	0.085949151	0.066641527	0.096738615
"(2S)-3-(4-Hydroxyphenyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name)"	0.002612261	0.002475842	0.004105175	0.002527643	0.003028273	0.003011405	0.002489766	0.003072934	0.004107512	0.003577734	0.003491997	0.002916477
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid"	0.024035512	0.030870787	0.027104848	0.023542768	0.02882086	0.026756945	0.027620683	0.031764907	0.033754167	0.032369261	0.029780198	0.036734979
N-Acetyl-beta-D-glucosaminylamine	0.030609368	0.040374094	0.020275534	0.01471614	0.017681296	0.031180448	0.01127888	0.035963873	0.042548611	0.04500533	0.035737384	0.060665576
"1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-$l^{1}-selanyl-5-(methylaminomethyl)pyrimidin-4-one"	0.002984515	0.003976889	0.00296985	0.002992571	0.002448107	0.003748634	0.002503097	0.003740449	0.001360782	0.001997599	0.001828316	0.002276248
L-(+)-Citrulline	1.859138001	1.64174663	2.287087247	0.839156458	1.208299134	1.002030792	1.573071036	1.895489485	1.715758919	1.046287772	1.614258298	1.202291378
Asparagine	0.194139018	0.235645705	0.271777906	0.135365153	0.192728479	0.179931755	0.243601234	0.19644815	0.295081343	0.23743167	0.335581176	0.164985619
D-(+)-Pyroglutamic Acid	10.61164884	12.46900213	12.42010366	8.53451441	10.10443146	10.02029077	9.780344044	11.4201159	12.07419432	9.951084526	11.14383808	9.996899202
(2R_4S)-2_4-Diaminopentanoate	0.02513141	0.007462483	0.029460997	0.011465026	0.016210291	0.013530826	0.019233422	0.024075818	0.008518097	0.013709993	0.020494074	0.016476343
Lys-phe	0.012396787	0.024975379	0.020260155	0.008865403	0.01416439	0.012059067	0.017577997	0.0214714	0.03165128	0.038728329	0.031053452	0.029087517
L-MethionineS-oxide	0.149280847	0.18918783	0.222199448	0.244086625	0.138825079	0.129221398	1.206780455	0.187070044	0.178562262	0.119805538	0.175022701	0.137825405
Imetit	0.034812213	0.029758824	0.033965292	0.075108271	0.036569131	0.034490412	0.220752328	0.032646136	0.031710201	0.032763603	0.033823447	0.033971802
4-Guanidinobutanal	0.012921087	0.01299949	0.017358254	0.006543244	0.006660524	0.007486183	0.011627903	0.014299158	0.013569268	0.009394567	0.011924102	0.008807359
alpha-Glutamyl-4-hydroxyproline	0.001565396	0.001743593	0.00113411	0.016481806	0.00059171	0.001619753	0.000337103	0.001294832	0.000561325	0.00047345	0.001463825	0.001796295
1-Methylpyrrolinium	0.016426816	0.042883374	0.0661979	0.005577724	0.01198254	0.059463188	0.055260034	0.081947978	0.095474119	0.010421147	0.014072114	0.041716034
Gly-Pro(Glycylproline)	0.020543486	0.020112366	0.029800939	0.011996933	0.012875244	0.015649528	0.01466635	0.024620124	0.024365993	0.019017769	0.021698531	0.024670503
Loganin	0.003422013	0.002698631	0.003319242	0.001141237	0.001495663	0.001906565	0.002483602	0.003206216	0.001208787	0.001568465	0.001241405	0.001340384
sn-glycero-3-Phosphoethanolamine	0.262268262	0.308652288	0.296359485	0.221058792	0.324975054	0.230040328	0.29556221	0.304674901	0.27593949	0.328536806	0.298915146	0.272580622
gamma-L-Glutamyl-L-cysteinyl-beta-alanine	0.003228552	0.004056899	0.005273443	0.002690768	0.003772448	0.003332482	0.00294604	0.004361276	0.005755903	0.00343189	0.004393831	0.00403043
N-(2-Cyanoethyl)-L-glutamine	0.007518302	0.009976364	0.005480694	0.003762923	0.003372706	0.008000417	0.002386607	0.008257909	0.011007387	0.007506576	0.006145828	0.018135124
2_3-Dimethylmaleate	0.057208993	0.076694403	0.082542829	0.067091177	0.065264498	0.061209886	0.063912633	0.082007967	0.084997498	0.070621532	0.067646851	0.059579233
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline"	0.022028073	0.021357203	0.022534865	0.022058204	0.030515117	0.017734956	0.026941763	0.019540394	0.022816298	0.036068806	0.038165937	0.021396818
2-Isopropyl-6-methoxypyrazine	0.068187594	0.044034992	0.082394067	0.059683264	0.040070011	0.02533351	0.065331051	0.044229852	0.089923478	0.064090881	0.0532979	0.029750747
Macarpine	0.011278067	0.006552137	0.007477403	0.013017165	0.004350944	0.006255609	0.006014164	0.003596348	0.002034026	0.006554135	0.005543693	0.004335956
L-Carnitinamide	0.852204582	1.033614561	1.366454344	0.652505084	1.172285192	0.774177851	1.029423374	1.282238275	1.536275932	1.093748123	1.695847741	0.85395423
arg-leu	0.036958936	0.061782574	0.057157061	0.031942958	0.048335537	0.040886716	0.035750137	0.056576986	0.070779198	0.048096478	0.072046272	0.07295878
Deoxyguanidinoproclavaminicacid	0.02739134	0.039402657	0.032756893	0.017649705	0.025422327	0.016574397	0.030599941	0.039452691	0.03462631	0.022395346	0.032428026	0.015376499
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione"	0.135128962	0.183595942	0.156933002	0.110991054	0.177294932	0.124624358	0.185562142	0.205872229	0.213790585	0.230557519	0.262395445	0.167227122
L-Glutaminyl-L-proline	0.014341215	0.017086432	0.020850188	0.007281238	0.012584405	0.013850387	0.012108196	0.020268334	0.025085134	0.014311598	0.020059702	0.02492685
MFCD00037215	0.032841189	0.041906047	0.033119027	0.011718971	0.016361583	0.026109071	0.021339521	0.041714269	0.051444884	0.035308275	0.035468208	0.047340079
Leu-arg	0.022736	0.036898992	0.026206021	0.012326088	0.011907132	0.034158369	0.008400763	0.033286101	0.051217097	0.03185598	0.042347222	0.059095859
(S)-4-Amino-5-oxopentanoate	0.0526444	0.069319629	0.078002199	0.049971287	0.047758635	0.033333337	0.087453644	0.102091795	0.10263997	0.074817368	0.081724184	0.048546439
ala-asn	0.01674426	0.022126666	0.022729324	0.018248486	0.022275108	0.015692171	0.016459469	0.015853135	0.016849023	0.015067326	0.019577511	0.015230651
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid	0.027062968	0.036986976	0.033328172	0.036026337	0.042183787	0.030737607	0.039652661	0.043391458	0.048080523	0.049265192	0.077202081	0.045674142
Secnidazole	0.006860654	0.017093944	0.009471367	0.021618581	0.007589011	0.008084488	0.015307852	0.010315489	0.009042609	0.008537827	0.0159374	0.007980441
Threonylglutamine	0.036967971	0.057218711	0.056510776	0.028594847	0.039982674	0.04426801	0.036058738	0.063045206	0.068169816	0.055366262	0.061377283	0.071421432
Voglibose	0.001376654	0.000632255	0.003065744	0.0010462	0.002520516	0.000539399	0.008623064	0.003904162	0.007354203	0.003572254	0.00874393	0.000678506
5-L-Glutamyl-taurine	0.009660381	0.012140974	0.011065821	0.004723318	0.008680236	0.007248137	0.014203622	0.012299614	0.013515428	0.011616482	0.012608484	0.010670102
[Similar to: Adenosine 5'-monophosphate; ?Mass: -15.9255 Da]	0.004206057	0.013452768	0.006911548	0.002830241	0.003652393	0.003573337	0.00415804	0.012891241	0.00658793	0.005167849	0.004435613	0.004483584
beta-Glycerophosphoricacid	0.086219897	0.293178229	0.177496124	0.134685254	0.161338	0.100052023	0.132710331	0.134501573	0.130210172	0.145802757	0.189037429	0.127633717
EDDA	0.012620795	0.018870299	0.009613785	0.005681996	0.00742715	0.014145355	0.006922411	0.01678811	0.018016948	0.013304448	0.01531805	0.025346444
Leu-Val	0.065004275	0.076434573	0.116867753	0.085744923	0.132911267	0.070190944	0.079516514	0.101109303	0.141816203	0.115894622	0.179281824	0.089335831
leu-his	0.002760508	0.004232589	0.004125412	0.001882759	0.002705119	0.003242437	0.002488018	0.006907302	0.008560465	0.004630034	0.007535985	0.008253632
lys-leu	0.023443689	0.0326055	0.032586219	0.02024294	0.018835777	0.018101235	0.020294377	0.026191857	0.034067805	0.027340793	0.028997769	0.036087031
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine"	0.00585067	0.007652067	0.009799049	0.006817415	0.009227156	0.00759774	0.006604074	0.009168561	0.010178826	0.010413221	0.011970703	0.010069861
Stachydrine	0.642660181	0.790878634	0.904239597	0.439417429	0.717339723	0.540784448	0.761223362	0.873354117	1.003223572	0.700591344	0.970409398	0.572982471
"quinoxaline-2,3-dithiol"	0.047984554	0.146658906	0.084027565	0.072852252	0.074094502	0.045597877	0.078499121	0.061713668	0.043607183	0.066072711	0.03054	0.036049691
4-methylthiobutanaldoxime	0.006530233	0.008154914	0.001682841	0.004155163	0.007726231	0.00109858	0.002413036	0.001492834	0.012216169	0.00126437	0.013233298	0.001394839
Imidazol-5-yl-pyruvate	0.026235496	0.043310773	0.041408928	0.028080305	0.053785924	0.005037654	0.047949505	0.038509256	0.049314992	0.055185508	0.077252399	0.036780876
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid"	0.022846212	0.039216357	0.026335174	0.010993799	0.014699593	0.020111085	0.013279482	0.032701687	0.04094522	0.024162158	0.036239876	0.038063101
N-Acetyl-L-citrulline	0.017619174	0.025290524	0.021190977	0.012462411	0.014147238	0.016509747	0.01338439	0.025853732	0.034629494	0.020031593	0.031047148	0.033824411
3-Guanidinopropanoate	1.288016024	2.590975964	2.085495551	1.093212099	2.529457665	2.384944397	1.330854683	1.753561249	2.767063751	2.500702464	2.997249764	3.192989861
3-(3_4-Dihydroxypyridin-1-yl)-L-alanine	0.017619174	0.025290524	0.021190977	0.012462411	0.014147238	0.016509747	0.01338439	0.025853732	0.034629494	0.020031593	0.031047148	0.033824411
alpha-D-Xylose1-phosphate	0.009221752	0.003225975	0.007798629	0.007879385	0.010069864	0.016851632	0.004268541	0.003361508	0.004707289	0.004648876	0.005414428	0.009826959
(Z)-thiofanox	0.001441814	0.002069046	0.00191482	0.000767238	0.001261387	0.002027321	0.001041463	0.002609043	0.002762055	0.001756435	0.002614009	0.00268641
Methyl-3-aminobenzoate	0.062237199	0.025639018	0.058100199	0.052628971	0.087593499	0.071551996	0.025385632	0.026402645	0.037434819	0.018553754	0.073245989	0.061369275
Efloxate	0.002860815	0.004968044	0.005163558	0.00287617	0.004352574	0.003061047	0.004165794	0.004311794	0.004335046	0.004086348	0.004573564	0.003701919
Pyridoxamine	0.113100737	0.238338135	0.248708418	0.176228534	0.152200629	0.224620741	0.108106087	0.116698699	0.151455162	0.179272674	0.188002179	0.164056077
Kyotorphin	0.006394164	0.008401471	0.008207418	0.004275117	0.003701434	0.005448255	0.00344572	0.012576936	0.016356227	0.00772498	0.012349277	0.01262407
4-Methylene-L-glutamate	0.003979163	0.006552239	0.006555371	0.00324131	0.003815186	0.002822306	0.005425843	0.005014038	0.005161209	0.004588311	0.003777267	0.002856451
Inosinic acid	0.131896131	0.170175897	0.207971521	0.157508009	0.175766425	0.133036283	0.183951331	0.170457403	0.224342486	0.183155115	0.215254183	0.162260158
Lofepramine	0.000612276	0.001054094	0.000849366	0.000506281	0.000733403	0.001112315	0.000922156	0.001197959	0.00134344	0.001050928	0.001791616	0.00153574
N-Acetylglutamine	0.006790528	0.011806415	0.012324769	0.006221161	0.005906193	0.006579763	0.010454071	0.013451803	0.014337277	0.009052664	0.012105636	0.013564081
alpha-D-Galactosyl-1_3-beta-D-galactosyl-1_4-N-acetyl-D-glucosamine	0.133959063	0.085162938	0.139536878	0.06159451	0.114532533	0.087542797	0.383856843	0.238237759	0.296575141	0.118132975	0.328808598	0.184626491
gamma-Glutamyl-S-methylcysteine	0.874486564	1.233291493	1.768289734	1.144104599	2.154319069	1.202754137	1.62655459	1.977651664	2.108847405	2.025246641	2.77918613	2.202536637
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose"	0.416003197	0.5129132	0.58144069	0.263127499	0.463556785	0.225791483	0.657167575	0.651789598	0.700778663	0.541582228	0.615802586	0.393523268
Glu-ala	0.161329475	0.175277492	0.604105147	0.168813571	0.336821381	0.11752888	0.900685974	0.44509926	0.78629648	0.757930693	0.9707075	0.448448727
γ-Glu-Gly	0.346027554	0.466933004	0.427896513	0.179927045	0.346592582	0.303267147	0.461599609	0.729702324	0.766216893	0.628789001	0.740294858	0.509093025
Ovothiol A	82.88697921	75.06792953	96.45034242	23.07013468	121.9418631	100.9827416	27.95931076	153.9278778	209.8800877	232.8053613	236.8866123	238.9497017
4-Amino-2-pyrazin-2-ylpyrimidine-5-carbonitrile	0.037650022	0.054315822	0.096153768	0.029478633	0.045362894	0.0386587	0.062232974	0.072537811	0.111853279	0.066778206	0.104749023	0.085472951
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid	0.297831391	0.353072943	0.390934107	0.138137903	0.288455243	0.199080602	0.660255876	0.532394516	0.596484639	0.465672345	0.543357911	0.479359235
Adenosine 5'-monophosphate	66.97123694	70.2208271	77.68212056	62.75067166	100.7993827	86.80275175	79.28216631	71.43787473	105.9710656	104.9655461	128.1972053	127.87268
ISOFENPHOS	0.011129935	0.010537525	0.015653788	0.005416847	0.012648681	0.005303775	0.019055825	0.024326811	0.019686021	0.01443128	0.014176189	0.016263962
N^5^-formyl-N^5^-hydroxy-L-ornithine	1.248411721	1.596921681	1.890311295	1.13081409	1.165171388	1.002645102	1.106415976	2.255809995	3.124977549	1.691499776	2.688934211	3.238760477
4-oxo-5-phenylpentanoic acid	0.025894657	0.059715531	0.055989286	17.95898762	0.027230706	0.025877942	0.044736108	0.047091234	0.268465014	0.071759983	0.154856891	0.057866379
asn-thr	0.382884124	0.52606217	0.510501831	0.25971589	0.414159632	0.152612566	0.425428663	0.740798608	0.019548377	0.571456633	0.898172403	0.407920912
met-arg	0.060867042	0.076841623	0.070075898	0.038049059	0.04398557	0.078972951	0.026880182	0.13528257	0.208907213	0.092473081	0.198747297	0.397446517
convicine	0.019182431	0.031199129	0.356338362	0.027199171	0.102966873	0.012883292	0.213627213	0.093094322	0.156378049	0.118546875	0.118090985	0.031104462
"Cyclohexane-1,2-diaminetetraacetic acid"	0.097028533	0.143817557	0.155034113	0.169302953	0.281172111	0.219161386	0.169790554	0.275355556	0.319871287	0.385779332	0.605146007	0.41941203
L-Glutamic acid	300.3194359	277.6876622	388.397214	289.1417208	375.32076	286.0920737	404.8448958	394.2654607	493.3937045	455.4525818	500.0049499	495.603628
(1-Ribosylimidazole)-4-acetate	0.311994719	0.403526256	0.396534639	0.136904	0.423333835	0.349701967	0.174210461	0.44724517	1.042665381	0.457455672	0.530819276	0.883308193
?-L-Glutamyl-L-glutamic acid	0.644031517	0.823973315	0.869232752	0.322683307	0.562849098	0.44936936	0.334042367	0.90470392	1.364788756	0.907155758	1.058940367	1.645081369
Homoanserine	0.3175227	0.536497832	0.980457947	0.367584495	0.357768027	0.26610987	0.518026237	0.761890557	1.510326931	0.653855232	1.294040969	1.262549395
Metronidazole	1.527384689	2.019721277	2.623250267	1.566823765	3.232732567	0.793873289	3.166148536	2.960806068	4.008635576	3.868685466	5.626590237	3.288702664
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose	0.855589618	0.884254549	1.488717646	1.214675637	1.654247909	1.098265996	1.24608603	1.698089798	2.064964484	1.859834873	2.622902196	1.920638658
Furfural;Furan-2-carbaldehyde	4.000090424	3.262201992	5.450411356	3.019234918	3.450898958	3.541325213	5.186732975	6.294384616	7.003184218	3.790091555	4.661336049	4.311674574
8-Hydroxyalanylclavam	0.893910446	1.067133383	0.974645236	0.785414908	0.538185072	0.674775322	0.465857652	1.470625222	1.975657604	1.213177472	1.284259631	2.250704709
Phosphonoacetaldehyde	1.670835857	1.624087654	2.265721261	1.224057065	1.598058201	1.02278518	2.844187681	2.700539344	2.930956449	2.390519065	2.458760405	2.199677557
(E)-Nifurtimox	0.16577325	0.302849708	1.814451244	0.693804003	0.858197974	0.093118912	0.681455399	1.251541033	1.987242817	1.327434498	1.601314026	0.199055095
glu-ser	0.937871969	1.206047144	1.197382911	0.503044884	0.76596938	0.765129708	0.412397504	1.612116484	2.400909873	1.349510273	1.729491853	1.982049529
Aspartyl-L-proline	0.492138332	0.561916297	0.807882762	0.2055042	0.560582837	0.298352623	0.394528799	0.90781832	1.160550539	0.724433428	0.819267564	1.189880254
2-Amino-4-methylpyrimidine	156.8598955	194.8778822	239.0115996	191.5092669	263.4136173	187.7624298	223.9548697	225.9381759	327.7652484	333.953345	383.2699124	354.0614629
Hydantoin-5-propionate	0.19621023	0.261014561	0.277136963	0.164897439	0.218180926	0.175675694	0.185216536	0.451920479	0.588877924	0.393831758	0.488069314	0.559311755
Linamarin	0.72939994	0.736649155	1.301245064	1.10766151	1.493691944	0.924077484	1.025800993	1.419351251	1.776883318	1.543378997	2.391886286	1.750058982
Pseudouridine	0.862681152	0.774407848	0.727676035	0.275951285	0.462206278	0.563317662	0.411904699	1.029201576	1.385912481	0.889818045	1.032219546	1.4633869
N2-Succinyl-L-arginine	0.625258041	0.772829566	0.76901763	0.470564491	0.423756131	0.695161552	0.365716024	0.937143761	1.554214847	0.964996137	1.330165185	2.368640021
Pyridoxal	0.104610152	0.111442087	0.187794084	0.073883041	0.174737029	0.090750972	0.174406891	0.204060572	0.244049568	0.183448237	0.239567824	0.224124238
AMPA	0.109998876	0.110745176	0.141251789	0.514695823	0.095754937	0.086098101	0.093608787	0.428672092	0.221349552	0.062036579	0.186244341	0.146530363
Ser-Ser	1.86877954	1.704445545	1.395667752	0.523704048	1.019311861	1.626584367	0.791475461	2.691652131	3.472743185	2.323065933	2.68373747	3.266015639
Ggamma-L-Glutamyl-L-glutamicacid	0.622996685	0.500782925	0.815637199	0.27820506	0.47398302	0.319827264	0.504318324	0.784851132	1.231621322	0.696675163	1.052102342	1.215459731
glu-thr	0.887722007	0.820471307	1.220055772	1.364597191	1.246082448	0.815361823	1.672348006	1.926937998	2.48210874	2.195627382	2.796450663	2.198617586
5-Hydroxymethyl-2-furaldehyde	2.753148988	2.224841226	4.281919676	1.918433172	2.20581015	2.031918076	3.958801581	4.551670968	5.014442351	3.320768901	4.092503479	2.873127976
Argininosuccinicacid	0.046456975	0.067813996	0.187948613	0.031874459	0.074156116	0.050435373	0.028120417	0.116179234	0.167991246	0.047292321	0.124477911	0.123926458
Nicotianamine	0.902299664	1.446141298	1.961736931	0.679390958	0.808410735	0.519794923	1.54017315	2.499242672	2.824804238	1.425895754	1.445096374	0.968464969
"4-Cyano-N-[(1R,9S)-11-(2-naphthoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide"	7.158158948	19.89587297	10.95137567	18.79574425	5.736044866	3.800323951	27.36970776	27.10955251	24.49913111	20.11256315	23.27476969	23.97051594
2-Hydroxy-2_4-pentadienoate	1.889793178	2.224141366	2.866198652	2.145875825	1.60806923	1.219251028	4.015732608	4.589608213	3.281972566	1.635569712	2.033117138	2.145107561
Glutathione	4.325601078	2.52234725	3.866086347	1.772786945	3.720804676	4.301295364	0.506779393	4.467532343	5.778516176	5.853525062	4.854919108	8.60544385
3''-Deamino-3''-oxonicotianamine	0.044181325	0.090959907	0.089698106	0.35810656	0.273987761	0.150339528	0.112715342	0.238438947	0.142493247	0.271374107	0.69135284	0.285450865
carglumic acid	0.186417061	0.163404991	0.174855906	0.202639528	0.234702431	0.163141465	0.236076273	0.339479843	0.513589137	0.346995351	0.428613425	0.450626607
n-Ribosylhistidine	0.030270992	0.024336478	0.039051698	0.00757081	0.023147487	0.008668854	0.011016853	0.039292193	0.080271892	0.065543225	0.069038453	0.118796295
"N3,N4-Dimethyl-L-arginine"	15.67412905	14.27957837	22.92017183	9.287823486	14.83138652	10.96348288	26.81992672	26.61857883	36.37049387	17.9873053	29.69206304	22.29189747
arg-val	0.547858058	0.870334884	1.206506999	0.408871364	0.528781582	0.576361563	0.712844161	1.38016457	2.487283758	1.286460209	2.103413541	2.292090144
Bis-D-fructose2'_1:2_1'-dianhydride	3.180127371	0.031129668	5.007076762	2.40810371	2.610606015	1.786186758	0.033030232	0.052961285	5.953357588	2.770721359	3.372775306	3.385929471
Pyridinoline	0.014282429	0.014979866	0.034565457	0.012811327	0.02829405	0.008455877	0.026086373	0.041503335	0.052793171	0.030723048	0.048467157	0.031982047
[Similar to: N-Acetylneuraminic acid; ?Mass: 22.0317 Da]	0.008116041	0.01375417	0.043869055	0.142207988	0.012739278	0.006141112	0.02701383	0.026010486	0.034694732	0.010001204	0.021782063	0.020506031
spinacine	0.045433965	0.049831082	0.052958354	0.039520915	0.049209009	0.042329576	0.081768737	0.085293198	0.087681037	0.097343348	0.09162658	0.083444913
N-Amidino-L-aspartate	0.005081033	0.004321899	0.019181195	3.772970635	0.005100725	0.003981756	0.006091273	0.006240083	0.00739415	0.005823107	0.006561447	0.00607478
sn-glycero-3-Phosphocholine	458.7429723	464.8619309	638.7742797	364.3584599	482.0007003	296.3449839	818.0579639	775.2574321	865.2347949	665.9742796	721.3454708	624.1703416
gamma-Glutamyl-gamma-glutamylglutamic acid	0.608002239	0.674853662	0.99477789	0.488203897	1.048495341	0.627126022	0.763693566	1.126689337	1.34649083	1.257964543	1.579798362	1.347749231
2_7-Anhydro-alpha-N-acetylneuraminicacid	0.884610636	1.155602589	3.134760063	0.990640171	1.532406553	0.706714777	2.174940965	2.303851675	3.386973003	1.854478998	4.401994967	1.960989115
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid	0.171200049	0.222368699	0.35702095	0.136483899	0.210067127	0.158278079	0.281967833	0.369786606	0.537833123	0.25040756	0.319814878	0.257465526
asp-gln	1.115898115	1.104056452	1.172440437	0.509605377	0.706619446	0.773834194	0.632825559	1.595898348	2.44807384	1.349565729	1.733211096	2.378186363
1-Deoxy-D-altro-heptulose7-phosphate	3.225576986	3.304994196	5.551686791	3.157834069	5.503945432	3.661361181	4.246658643	4.697226524	5.578527091	5.757836929	6.41006612	5.182677586
[Similar to: N-Acetylneuraminic acid; ?Mass: 21.9952 Da]	0.004021777	0.003428488	0.004854274	0.22702825	0.004048312	0.003177449	0.004687487	0.004776098	0.005651096	0.004489977	0.005043089	0.004904366
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol"	0.141122421	0.145596764	0.167879055	0.084072302	0.093674392	0.097789485	0.07739405	0.223517675	0.280782616	0.159086311	0.217533777	0.298410691
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol	0.23026877	0.279090962	0.306993619	0.135932807	0.175560434	0.205232053	0.174850894	0.399591397	0.795353224	0.362116253	0.529329262	0.94415186
NP-003469	0.450025856	0.394982889	0.379265912	0.399843903	0.600071047	0.534594607	0.351645771	0.338462168	0.338372828	0.509734054	0.517660325	0.505028392
N1-Acetylspermidine	0.383646823	0.557206727	1.189049999	0.521539994	0.641418044	0.337854884	1.263004395	1.506137406	2.694283269	1.980395951	2.33175911	1.32598801
gamma-L-Glutamylputrescine	1.157893591	1.785427984	1.182269643	0.52727816	2.025390198	0.672853445	2.036856294	1.427815885	1.510735593	1.171484848	1.22577932	0.7565562
2-(Acetamidomethylene)succinate	0.013103151	0.004981228	0.052159392	0.01443921	0.029942929	0.011738481	0.048612	0.04793248	0.076131485	0.065331616	0.086296387	0.057847405
Glu-Gly	0.91093	0.890100574	1.992466705	0.901077772	1.120488159	0.696914505	1.572579091	1.934340486	2.860931745	2.382392351	3.092913067	2.580598228
N-Propionylmethionine	0.060590528	0.047848053	0.146701405	0.070792127	0.080078929	0.044241412	0.122865164	0.125401725	0.201736314	0.171979248	0.20950288	0.165274529
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine	0.041309017	0.052378009	0.039532819	0.155052523	0.012566221	0.071059063	0.004862162	0.049529981	0.35997487	0.034656076	0.024308176	0.145427426
EJ4025000	0.552098862	1.454692584	2.479754518	0.367732214	0.811759854	0.570744389	3.614669417	2.025768539	2.894821224	0.811658061	2.627252509	1.486299221
D-(-)-Aspartic acid	4.464376626	3.740988288	7.450655636	3.64927579	6.063395773	3.640481533	9.345906451	11.33432339	11.48755546	11.47268829	20.10645441	10.36908876
Flucythrinate	0.004011921	0.003759988	0.004564145	0.069737285	0.004347705	0.003423393	0.004662681	0.004487542	0.005812648	0.004990693	0.00544619	0.005501253
Putrescine	2.735669964	3.322931358	5.242598669	3.182676608	3.670135479	2.630652359	6.556441957	6.059970172	9.771113871	7.41573113	8.244438458	5.009420457
asn-asn	0.028715135	0.041600108	0.059407851	0.026974646	0.028336476	0.025026527	0.029434578	0.063818702	0.130593424	0.041832164	0.072705435	0.133842718
D-myo-Inositol1_2-cyclicphosphate	1.140780621	2.819865991	4.369956392	2.778616811	3.825410884	2.762109625	2.883629674	2.775297957	3.36150416	1.937977095	5.298587033	2.17455717
1-Amino-1-deoxy-scyllo-inositol4-phosphate	0.298026185	0.334992463	0.483510332	0.262437349	0.383133738	0.231576201	0.470642637	0.540943636	0.651443475	0.419195855	0.737724236	0.519207517
Homoarginine	0.395111195	0.429463091	1.300147223	0.470397155	0.960071688	0.328239213	0.648237786	0.726625452	0.985936874	1.416486601	1.870378042	1.561653216
asp-thr	0.186747956	0.192172529	0.445417846	0.820225857	0.233413669	0.071335317	0.267041036	0.557289863	0.785408207	0.301536164	0.775019319	0.749348933
Orthophosphate	2.78430075	2.865584052	3.873485826	2.87771996	4.05406387	3.127082147	2.735942824	4.062768574	5.013331632	4.086007975	5.451163917	6.309989463
L-Pyroglutamic acid	8.028413067	8.203250594	10.24264614	5.956367207	9.449644497	7.111870102	9.711471361	11.32877714	13.29219901	9.951996513	14.01721819	12.9266727
L-(+)-Arginine	94.55475635	105.3964146	158.6456949	89.80518211	100.7216017	69.15971327	156.3754376	190.1536649	236.7708394	168.0326878	191.6067834	156.5233213
DL-Arginine-6C13	790.8742043	736.0966202	809.2393583	715.507411	772.2179134	743.7468618	798.5641798	793.3274786	841.1742801	787.8613342	834.2780506	844.3448781
Val-lys	0.080028927	0.348392379	0.222906826	0.17442933	0.199058241	0.17524777	0.133694949	0.349847489	0.272260206	0.24083678	0.558567673	0.322200785
4-Butyloxazole	2.989347731	2.930644341	5.062933401	1.882228416	0.722355827	1.912210439	5.35665262	5.473513503	8.188456716	3.524039368	3.880943511	3.240531346
Maleamate	1.398931051	0.998588602	1.942334258	1.078754974	1.549317929	1.013646541	2.498001499	1.397968142	3.467580849	3.388074687	3.376446404	2.049530881
2-(3-Carboxy-3-aminopropyl)-L-histidine	1.21435168	1.604071209	2.306895723	1.237419438	1.613228637	1.116243266	1.854349126	2.22421818	3.45201988	1.849258886	3.435450997	3.226605924
leu-lys	0.400191845	0.52793995	0.709441135	0.757150114	1.046190193	0.7541656	0.641517784	0.777391489	1.101456609	0.922720314	1.993011513	1.396914618
N-Acetylneuraminic acid	4.237293548	3.491847874	6.642989175	3.390933432	3.806075827	2.450391608	5.688764685	6.928786545	7.296010462	2.716047342	6.218216564	6.33608192
L-Lysine	34.79625061	32.86148125	53.12558101	22.22727933	27.24183198	20.20971144	50.09880815	59.5132723	76.74122418	39.09587931	43.0176867	34.22155772
Nicotinamide adenine dinucleotide (NAD+)	1.863846671	1.438023514	1.767255474	1.701753955	2.264965641	2.725432635	1.722301764	1.719921524	1.895334244	2.461066807	2.070811877	3.311124788
Kahweofuran	2.212790395	2.109031427	4.123381948	1.682631645	1.829171184	1.578485355	2.3359503	3.113815751	3.11466966	2.249887713	2.120416899	2.127767882
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine	0.275549655	0.282404894	0.379127002	0.263081651	0.299096099	0.233513277	0.343522549	0.379421024	0.424400119	0.305111578	0.316319483	0.419049537
[Similar to: ARH; ?Mass: -137.0848 Da]	0.205099252	0.176696307	0.2137002	0.135260499	0.267094192	0.12395189	0.332286745	0.311943181	0.229370551	0.214025415	0.234605175	0.227037565
2-(7'-methylthio)heptylmalate	0.81994979	2.198459467	2.78657651	3.782735583	2.037132526	1.334490878	2.072120447	1.972600983	4.404407032	6.338702463	4.288269281	3.326113025
Ornithine	18.96906269	17.20581109	31.49034281	13.65006446	14.84497025	13.58244513	18.82116112	23.58312178	24.05458892	17.23383547	17.11678056	17.37988248
1-Nitrosopiperidine	2.212790395	2.109031427	4.123381948	1.682631645	1.829171184	1.578485355	2.3359503	3.113815751	3.11466966	2.249887713	2.120416899	2.127767882
beta-Alanyl-L-arginine	1.784400857	2.6158416	3.503243358	1.701261632	2.225855107	1.702278595	2.880883209	4.423708423	6.868745607	3.423817564	4.676605994	5.258190475
Carnosine	0.507344858	0.60522906	0.907081093	0.47808767	0.584109336	0.476750502	0.629560408	0.724394096	1.388570061	0.739654314	1.261652388	1.233909717
"3,5-Dihydroxyphenyl dihydrogen phosphate"	0.471261464	0.415090864	0.710845376	0.487099463	0.63299183	0.481492736	0.437678417	0.655729218	0.685301188	0.823802741	0.13645719	0.786151882
UDP-N-acetylglucosamine	0.713509198	0.675962493	0.936607257	0.628112499	0.766033518	0.620919151	1.128614369	1.195373593	1.248069951	0.945699255	1.133665403	1.237389423
Coformycin	0.917791218	0.909849681	1.323622378	0.745518628	0.948518969	0.700419348	1.219263225	1.380043226	1.628130783	1.037350751	1.045328924	1.412952879
Eglumetad	0.636907214	0.624375549	0.784616441	0.577299928	0.709370628	0.57342154	1.028209911	1.044574497	1.146243253	0.791051796	1.033818409	1.134902591
Histidylglycine	0.137028134	0.139707023	0.569470482	0.340343654	0.11235029	0.137629418	0.118654743	0.15285901	0.395451086	0.170185693	0.254629459	0.445789436
"5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one"	1.367815171	1.252679234	1.969303658	1.443987031	1.677167076	1.826781465	1.343510967	1.868698124	2.177862055	2.248921479	2.764571736	2.170902033
(2R_3S)-2_3-Dimethylmalate	4.724138095	3.888897323	7.562517729	3.567413567	3.931476696	2.43759128	6.721913897	7.756658517	8.854439366	3.98831364	5.081124666	4.96374016
"N6,N6-Dimethyllysine"	3.292634917	4.257732246	6.727972065	2.728036785	13.33680114	2.709070465	5.196693015	8.331375722	8.638256798	8.992961035	29.67978763	5.887684683
thr-arg	0.646819509	0.877644718	1.021784119	0.434295937	0.524985758	0.646517999	0.617421073	1.075787789	1.560539751	0.84205609	1.039681433	1.599646946
D-O-Phosphoserine	0.634077163	0.785995824	1.063773485	0.575096638	0.988236867	0.760726029	0.677774962	1.013898759	1.168402013	0.924525579	1.282190457	0.997710331
L-serine phosphoethanolamine	3.686769025	4.709709904	6.258685372	3.519720799	5.767878957	4.276186771	4.013291799	5.858134548	7.258425498	5.476096433	7.568238489	6.227230108
GMP;5'-GMP;Guanosine5'-monophosphate	12.80767366	13.00419262	16.62115674	11.7550605	17.16880982	14.7071244	15.87959115	17.64315909	25.63804062	20.76508749	24.67964082	25.08655492
5-Phosphonooxy-L-lysine	6.939058805	9.084361902	12.14234373	7.292536886	11.63814178	8.346014633	8.530360465	12.514756	15.5628529	12.13857199	16.60070348	13.46159225
PV8	2.041370567	1.633932706	3.049802274	0.425080165	0.614914473	0.415685759	3.217094475	4.320977128	5.182746595	0.954729369	1.121224476	0.057890533
Maltotetraose	0.113245604	0.085020546	0.225298796	0.091062302	0.093603094	0.070653512	0.154423852	0.231659559	0.17449092	0.08116184	0.134173457	0.121521779
Glucose 1-phosphate	7.263873085	7.448960167	10.64147695	6.385073067	9.000634352	6.989297107	7.944732627	10.19552114	12.77059357	10.72176128	13.29060774	13.11053699
Tolperisone	0.010422086	0.124044972	0.089408385	0.011502208	0.01384322	0.065590771	0.017619512	0.148627087	0.150787632	0.033610173	0.020970419	0.150296399
Cytidine 5'-monophosphate (hydrate)	0.015770651	0.015560224	0.020498694	0.015846737	0.019249609	0.016268967	0.023261967	0.024886427	0.033386326	0.030265088	0.031076499	0.029892237
Lys-Pro	0.045735325	0.04887879	0.073181745	0.038089513	0.038070055	0.035641002	0.055981876	0.064719066	0.083189378	0.049658539	0.060889775	0.050645631
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine"	0.383086192	0.425980457	0.57389591	0.420969803	0.536946074	0.354032271	0.669510885	0.576738693	0.947367508	0.761197052	0.988728799	0.607842996
Arg-Glu	0.009046392	0.012196698	0.016586769	0.008270631	0.008553114	0.00794283	0.008698947	0.017374691	0.025009783	0.011737397	0.01696417	0.022479274
Gly-Arg	0.010122355	0.013166763	0.022138374	0.009251546	0.007859619	0.009488836	0.010027737	0.012693854	0.020688274	0.013702382	0.021728505	0.030937138
ser-arg	0.015676366	0.023536023	0.028721509	0.012909202	0.013872327	0.016168185	0.016235787	0.022965185	0.042229742	0.0271483	0.035992795	0.045964595
L-Cystathionine	0.086235719	0.09504413	0.121314699	0.114880642	0.150423964	0.120041009	0.122859305	0.171108213	0.201065023	0.161588028	0.27270301	0.201336578
L-Saccharopine	0.014496216	0.023938651	0.034475503	0.012491452	0.018602367	0.01396188	0.022932417	0.036265494	0.057058042	0.022643109	0.033882639	0.023622984
benzofenap	0.00072042	0.001310423	0.001350789	0.001545344	0.002015383	0.001318134	0.001465556	0.000626335	0.001323355	0.002175846	0.001585348	0.003034597
"LYSINOALANINE, (S,R)-"	0.001531766	0.002066904	0.003696284	0.001194941	0.002511682	0.002396365	0.002312831	0.003009288	0.005769586	0.002938357	0.006193783	0.007151124
L-Histidine	42.6548833	61.06324116	65.24523965	59.72241675	75.61505036	51.83012963	65.25763806	66.32553973	84.36934738	95.60209734	102.878762	89.72503836
3-Amino-6-chloropyridazine	0.034066246	0.046541293	0.06553869	0.039151583	0.05028918	0.039437642	0.055396636	0.080564758	0.085192086	0.069485864	0.075696965	0.061246607
3-Methylhistidine	0.732540717	1.113831158	1.077593422	1.621502483	2.86461406	1.220159847	1.428197359	1.261811719	1.387161158	3.244318768	4.511834916	2.128748422
PLK	0.176652282	0.230748866	0.302055527	0.216539239	0.249999426	0.169038065	0.36572572	0.421838418	0.496061179	0.387003313	0.427769901	0.318341665
"4-amino-1-(2-furylmethyl)-6-hydroxy-1,2-dihydropyrimidine-2-thione"	0.029679287	0.033515077	0.026347608	0.0344666	0.035997449	0.035156704	0.031941777	0.028916662	0.029751243	0.036132112	0.036043067	0.035861941
"5-[(4-methoxybenzyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione"	0.028501122	0.025342485	0.033017707	0.034480995	0.039905385	0.030638325	0.02706791	0.026209058	0.035017844	0.042972089	0.038429625	0.039973964
3-(Pyrazol-1-yl)-L-alanine	1.143653058	1.510434209	2.016303854	1.625613143	2.064987903	1.365040317	2.02569464	1.975702399	3.022787855	2.793366749	3.403401242	2.53690615
"7-methyl-3-nitroimidazo[1,2-a]pyridine"	1.170409816	1.305626216	0.95316123	1.431819344	1.45371991	1.364451431	1.234801073	1.000382086	0.937059963	1.331601845	1.241589874	1.660726836
"N6,N6,N6-Trimethyl-L-lysine"	0.181557357	0.197946717	0.315314933	0.218479098	0.252844959	0.133899841	0.418736738	0.374913203	0.593045359	0.469972456	0.594457673	0.30906055
Fructoselysine	0.060820003	0.081722914	0.104927221	0.051485101	0.076652222	0.041524105	0.082718192	0.132440399	0.131013849	0.098621535	0.120836029	0.083479917
GDP-alpha-D-mannose	0.001483119	0.001862561	0.002361386	0.00168735	0.001979808	0.002105368	0.002217536	0.00287475	0.003976425	0.003214691	0.003249358	0.003795308
S-Adenosylmethionine	0.07574316	0.162575063	0.185094095	0.162410374	0.230350795	0.137675317	0.128516403	0.116980339	0.218856596	0.312672749	0.445464695	0.230181429
3-Hydroxy-2-methyl-4-pyrone	0.011934072	0.013142499	0.019376093	0.012829732	0.014530648	0.009957424	0.015584801	0.018904766	0.020393209	0.015925916	0.018923732	0.015314211
UDP-D-galacturonate	0.004437109	0.005056339	0.005315279	0.005192936	0.006452195	0.005211233	0.005826062	0.006141821	0.006329368	0.005466227	0.008129213	0.007208805
Cytidine 5'-diphosphocholine	0.106943515	0.149515981	0.181774377	0.111427179	0.17146869	0.11749582	0.186032314	0.232226465	0.299263704	0.234976724	0.290767772	0.234369034
D-Arginine	0.136052276	0.038254344	0.08633499	0.019137556	0.019903041	0.013751872	0.263084996	0.063020192	0.158584254	0.050130678	0.042925047	0.032864847
L-Glutathione oxidized	0.125354713	0.176180854	0.210646702	0.147914536	0.180259712	0.123512109	0.214664748	0.198752244	0.26151302	0.198119362	0.293910644	0.172775017
fosfocreatinine	0.00172369	0.003603443	0.003448691	0.002978887	0.003078955	0.002611313	0.003709371	0.003197974	0.004165451	0.003364907	0.003679624	0.003035403
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose	0.000406958	0.000475028	0.001351999	0.000256699	0.000322641	0.000153403	0.000633554	0.001078262	0.001051304	0.000252204	0.000424443	0.000203126
Cholinephosphate	10.11578979	13.47970543	17.48760275	9.150358501	12.00178126	8.148244497	20.40024188	21.26554278	27.50441417	17.53050309	22.60945867	15.89179902

metabolite_name	Formula	Calc MW	m/z	RT [min]	Area (Max.)
(-)-trans-Carveol	C10 H16 O	152.1203	153.1274	0.681	9812460.784
(+)-Retronecine	C8 H13 N O2	155.09459	138.0913	5.402	14631285.77
(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3_4-dihydro-1(2H)-naphthalenone	C17 H25 N O3	291.18459	292.19186	4.515	2678120.627
(+/-)8(9)-EET	C20 H32 O3	320.23368	321.242	0.655	3658539.796
"(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate"	C14 H23 N O3	253.16755	286.20103	3.655	3197756.67
"(1R,5S,6R,7R,9S,11S,12S,13S,14S)-3-Amino-14-methyl-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-2-ene-5,9,12,13,14-pentol"	C11 H17 N3 O7	303.1064	326.0956	6.107	1886516.8
(1-Ribosylimidazole)-4-acetate	C10 H14 N2 O6	258.08501	259.09229	7.254	5427920.033
"(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate"	C10 H18 N2 O2	198.13673	199.14401	6.5	72252697.06
(1S_4S)-4-Hydroxy-3-oxocyclohexane-1-carboxylate	C7 H10 O4	158.05777	159.06504	0.671	19380173.84
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid"	C7 H14 N2 O5	206.09015	207.09746	7.068	11398640.41
(2R_3S)-2_3-Dimethylmalate	C6 H10 O5	162.0527317	238.0828067	6.612	47081839.41
(2R_4S)-2_4-Diaminopentanoate	C5 H12 N2 O2	132.09011	115.08685	6.833	6687190.566
"(2S)-1,1-Dimethyl-2-piperidiniumcarboxylate"	C8 H15 N O2	157.11025	158.11754	6.584	15423902.81
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate	C8 H15 N O4	189.09999	190.10727	5.105	18708680.72
(2S)-2-Amino-8-hydroxyoctanoic acid	C8 H17 N O3	175.12081	176.12809	5.948	41443270.01
"(2S)-3-(4-Hydroxyphenyl)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name)"	C15 H21 N O8	343.12645	344.13375	6.813	1160715.123
"(2S)-3-Hydroxy-1,2-propanediyl dibutanoate"	C11 H20 O5	232.13215	233.13953	4.114	1216771.948
"(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol"	C8 H13 N3 O6	247.0802	248.08748	7.502	1449852.232
(2Z)-3-Phenyl-1-(1-pyrrolidinyl)-2-propen-1-one	C13 H15 N O	201.11527	202.12255	0.971	11290570.64
(3R)-beta-Leucine	C6 H13 N O2	131.094668	132.101944	4.012	1309408632
(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate	C12 H23 N O4	245.16243	246.16971	0.674	10444091.71
(3S)-3-{(Z)-[(3S)-3-{(Z)-[(3R)-3-Amino-1-hydroxy-4-methylpentylidene]amino}-1-hydroxybutylidene]amino}-5-methylhexanoic acid	C17 H33 N3 O4	343.24686	344.25414	3.85	2365151.636
"(4-amino-1,2,5-oxadiazol-3-yl)(1-pyrrolidinyl)methanone oxime"	C7 H11 N5 O2	197.09025	198.09753	0.8	10499784768
"(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one"	C15 H20 O2	193.618405	194.62571	6.353	32078861.57
(4E)-2-Oxohexenoicacid	C6 H8 O3	128.04739	129.05473	0.937	4185876.147
(4S)-4-[(11-Carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate	C19 H35 N O6	373.24585	396.23506	4.119	14123587.19
(4S)-4-[(2E)-2-Octenoyloxy]-4-(trimethylammonio)butanoate	C15 H27 N O4	285.19373	286.20101	3.654	3197756.67
"(5alpha,6alpha)-3-Methoxy-17-methyl-4,5-epoxymorphinan-6,14-diol"	C18 H23 N O4	317.16214	300.15871	0.66	11036236.08
"(5Z,8Z)-5,8-Tetradecadienoic acid"	C14 H24 O2	224.17729	225.18456	0.806	44946293.82
(cyclohexylmethyl)pyrazine	C11 H16 N2	176.131275	185.651835	2.316	40557500.2
(E)-4-hydroxyphenylacetaldehydeoxime	C8 H9 N O2	151.06331	152.07057	3.827	5085723.39
(E)-Nifurtimox	C10 H13 N3 O5 S	287.05733	288.0646	7.126	10700517.65
(R)-3-Amino-2-methylpropanoate	C4 H9 N O2	103.06372	104.07096	5.852	1011468942
(R)-3-hydroxybutyrylcarnitine	C11 H21 N O5	247.14176	248.14904	0.891	177953011.1
(R)-N-Methylcoclaurine	C18 H21 N O3	299.15159	300.15886	0.664	11036236.08
(S)-2-Acetolactate	C5 H8 O4	132.04225	133.04953	5.533	3333687.842
(S)-4-Amino-5-oxopentanoate	C5 H9 N O3	131.058245	218.107815	6.44	30309010.06
(S)-4-Hydroxymandelonitrile	C8 H7 N O2	149.04761	160.73029	0.689	250634432.6
(S)-Carnitine	C7 H15 N O3	161.10513	203.138985	5.658	17101673.04
"(Z)-N-(6-Amino-2-{(Z)-[(2,3-dihydroxyphenyl)(hydroxy)methylene]amino}-1-hydroxyhexylidene)serine"	C16 H23 N3 O7	369.15485	370.1623	5.649	555428.6469
(Z)-thiofanox	C9 H18 N2 O2 S	218.10949	219.11676	7.09	769082.9389
[FAamino(5:0)]2S-amino-pentanoicacid	C5 H11 N O2	117.0792067	118.0864533	0.987	12439814937
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicacid	C6 H9 N O5	175.04805	198.03727	5.847	6426732.604
[FAoxo(12:0)]12-oxo-10E-dodecenoicacid	C12 H20 O3	212.14106	213.14834	0.69	7539903.391
[FAoxo_amino(6:0)]3-oxo-5S-amino-hexanoicacid	C6 H11 N O3	145.073935	137.07594	5.254	11836588.5
[Similar to: (4-benzoylpiperidino)[4-(tert-butyl)phenyl]methanone; ?Mass: 38.0421 Da]	C17 H33 N5 O5	387.24633	388.2536	1.608	480477766.3
"[Similar to: (4S,6S)-1-Allyl-6-isobutyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxamide; ?Mass: -294.1732 Da]"	C7 H14 N2 O	142.11061	143.11786	4.793	21117365.93
"[Similar to: 2-[(4-chlorophenyl)sulfonyl]-N,N-dimethylacetamide; ?Mass: 38.1715 Da]"	C16 H31 N P2	299.19411	300.20137	1.382	676321546.9
"[Similar to: 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one; ?Mass: -57.7704 Da]"	C26 H48 N2 O6	484.3509	243.18273	4.626	38120120.93
[Similar to: 4-(acetylamino)phenyl 3-chlorobenzoate; ?Mass: 11.1428 Da]	C16 H28 O5	300.19334	301.2007	0.916	11761714.52
"[Similar to: 6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3-methylbutanoate; ?Mass: 122.1780 Da]"	C26 H48 N2 O6	484.35096	243.18276	4.55	14873551.79
[Similar to: Adenosine 5'-monophosphate; ?Mass: -15.9255 Da]	C14 H17 N7 O3	331.13761	349.17152	7.01	3458202.828
[Similar to: ARH; ?Mass: -137.0848 Da]	C7 H15 N7 O3	245.12288	491.25301	7.975	1885062.947
[Similar to: DL-Dipalmitoylphosphatidylcholine; ?Mass: 131.9854 Da]	C46 H84 Br N5 O3 S	865.54756	433.78106	4.596	5210863.198
[Similar to: DL-Dipalmitoylphosphatidylcholine; ?Mass: 133.9827 Da]	C37 H81 N5 O15 S	867.54484	290.18887	4.592	2161652.678
[Similar to: Hexanoylcarnitine; ?Mass: -38.1236 Da]	C8 H7 N5 O3	221.05479	222.06206	3.791	3069700.136
[Similar to: N-Acetylneuraminic acid; ?Mass: 21.9952 Da]	C8 H23 N5 O3 P2 S	331.10118	332.10848	7.499	1437819.612
[Similar to: N-Acetylneuraminic acid; ?Mass: 22.0317 Da]	C15 H26 N O3 P S	331.13769	332.14492	7.483	933985.4542
[Similar to: NP-007994; ?Mass: -40.9675 Da]	C8 H17 N3 O	171.13731	172.14436	4.269	1035040.349
[Similar to: PEG n10; ?Mass: -44.0267 Da]	C18 H38 O10	414.24606	432.27989	0.997	395903384.3
[Similar to: PEG n7; ?Mass: 17.0262 Da]	C17 H34 N3 P S	343.22028	344.22756	1.491	662911893.7
1-(2-pyridin-2-yldiazenyl)-2-naphthol	C15 H11 N3 O	249.08601	250.09328	4.785	37605535.65
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid	C11 H18 N2 O5	258.12139	259.12867	7.495	2849589.971
1-(4-Amino-5-hexyn-1-yl)guanidine	C7 H14 N4	154.12178	155.12904	3.828	9063953.676
1-(4-Hydroxyphenyl)-2-aminoethanol	C8 H11 N O2	153.07938	329.14915	4.38	3356056.426
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine"	C9 H14 N2 O4	214.09522	247.12869	7.041	3243397.449
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one"	C10 H16 N2 O5	244.10563	245.11291	2.003	433118013.5
"1,2-dihydroxyheptadec-16-yn-4-yl acetate"	C19 H34 O4	326.24527	327.25267	0.659	3730441.791
"1,3,7-Octanetriol"	C8 H18 O3	162.12558	163.13276	0.873	108042637.8
"1,3-Dimethyl-6-morpholino-1,2,3,4-tetrahydropyrimidine-2,4-dione"	C10 H15 N3 O3	225.1112	226.11848	6.933	69885870.52
"1,3-Dipropylxanthine"	C11 H16 N4 O2	236.12704	237.13432	6.147	17667196.03
"1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid"	C15 H15 N O4	273.09975	274.10701	0.952	7832126.076
1-[(3-Carboxypropyl)amino]-1-deoxy-beta-D-fructofuranose	C10 H19 N O7	265.115975	257.11799	7.199	14025375.67
1-[1-(1-Benzothiophen-2-yl)ethyl]urea	C11 H12 N2 O S	220.06689	221.07416	0.867	24391092.07
"1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-$l^{1}-selanyl-5-(methylaminomethyl)pyrimidin-4-one"	C11 H16 N3 O5 Se	350.02572	351.03302	6.822	1018265.848
1-[5-Nitro-2-(1-pyrrolidinyl)benzyl]-1H-imidazole	C14 H16 N4 O2	294.11478	295.12206	3.726	1236599495
1_2-Diaminobenzene	C6 H8 N2	108.0688767	119.7516267	3.962	62208579.86
1_3_5-trimethoxybenzene	C9 H12 O3	168.07856	169.08585	0.768	29098939.25
1_4-Diaminobutane;Putrescine	C4 H12 N2	88.09975	89.10702	5.193	1522297.756
1_4-Lactone	C4 H6 O2	86.037155	95.5578	5.85	254871862.1
1_5-Anhydro-D-mannitol	C6 H12 O5	164.06842	165.07573	5.653	15863489.98
1_6_6-Trimethyl-2_7-dioxabicyclo[3.2.2]nonan-3-one	C10 H16 O3	184.11077	432.23769	0.71	78471465.62
1-{4-[(3S)-3-(1-Methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-1-piperidinyl}ethanone	C19 H26 N4 O	294.18287	295.19012	0.728	6946091.964
10-Nitrolinoleate	C18 H31 N O4	325.22488	326.23216	3.414	142940716.9
11-Aminoundecanoic acid	C11 H23 N O2	201.17274	202.18001	3.941	562260726
"12H-benzo[5,6][1,4]oxazino[2,3-b]quinoxaline"	C14 H9 N3 O	235.07031	236.077595	2.458	108355984.7
"13,14-dihydro-15-keto-tetranor Prostaglandin F1?"	C16 H28 O5	300.19329	318.2272	0.778	68217338.43
1-Amino-1-deoxy-scyllo-inositol	C6 H13 N O5	179.079565	188.600085	3.628	85344120.68
1-Amino-1-deoxy-scyllo-inositol4-phosphate	C6 H14 N O8 P	259.04551	260.05279	7.674	3767037.967
1-aminobutylphosphonic acid	C4 H12 N O3 P	153.05601	154.06331	4.179	7214231.221
1-Aminocyclopropane-1-carboxylate	C4 H7 N O2	101.04797	107.3929933	4.091	170778603.2
1-Cyclohexenecarboxylic Acid	C7 H10 O2	126.06797	168.10179	3.33	271057436.4
1D-1-Guanidino-1-deoxy-3-dehydro-scyllo-inositol	C7 H13 N3 O5	219.08538	220.09268	7.508	4426779.038
1-Deoxy-D-altro-heptulose7-phosphate	C7 H15 O9 P	274.04515	275.05242	7.498	32692771.17
1-Deoxy-L-mannitol	C6 H14 O5	166.08404	189.07325	3.207	33615676.58
1-EBIO	C9 H10 N2 O	162.07921	163.08648	3.729	2575068.021
1-Methyladenine	C6 H7 N5	128.55678	150.07733	4.334	3436638193
1-Methylhistidine	C7 H11 N3 O2	169.08509	170.09237	4.751	23463729.54
1-Methylpyrrolinium	C5 H9 N	83.07367	167.15422	6.849	27050207.04
1-Methylxanthine	C6 H6 N4 O2	166.04913	167.05635	3.662	2223705.101
1-Nitrosopiperidine	C5 H10 N2 O	114.07955	115.08683	8.003	23499538.3
1-phenylethan-1-one hydrazone	C8 H10 N2	134.08433	152.11815	5.018	16823213.9
1-phenylpropane-1_2-dione	C9 H8 O2	148.05236	166.08618	4.702	965896300.4
1-Pyrroline-4-hydroxy-2-carboxylate	C5 H7 N O3	129.04259	150.56318	5.631	5196152.685
1-Vinyl-2-pyrrolidone	C6 H9 N O	111.06857	112.07596	6.441	9480573.204
2-(3-Carboxy-3-aminopropyl)-L-histidine	C10 H16 N4 O4	256.1169	257.12418	7.854	17592470.24
"2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-1-yl)aniline"	C17 H18 N2 O2	282.13257	283.13984	6.882	10219805.13
2-(7'-methylthio)heptylmalate	C12 H22 O5 S	278.11999	140.0673	7.993	33995717.87
2-(Acetamidomethylene)succinate	C7 H9 N O5	187.048	188.05525	7.513	437008.9754
2-(Diethoxymethyl)furan	C9 H14 O3	170.09415	171.10142	0.817	136084323
"2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol"	C7 H15 N O4	177.09998	178.10735	6.118	1634507.573
2-(Phenylsulfonyl)aniline	C12 H11 N O2 S	201.02611	234.05957	5.176	2830924.714
"2,2'-Iminodipropan-1-ol"	C6 H15 N O2	133.11031	134.11759	3.943	34785184.53
"2,3-Dimethylquinoxaline"	C10 H10 N2	129.05784	159.091625	4.566	30285839.77
"2,4,6-triaminotoluene"	C7 H11 N3	137.09525	138.10251	3.538	1548295589
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose"	C10 H18 N2 O5	246.12145	247.12869	7.163	3719953.831
"2,4-DIMETHYL-5-VINYLTHIAZOLE"	C7 H9 N S	139.04553	172.07902	4.806	3209422.304
"2,6-Diamino-7-hydroxynonanedioic acid"	C9 H18 N2 O5	234.12138	276.15519	6.807	2228967.051
"2,7,9-Trimethyl-4H-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one"	C12 H10 N2 O2 S	246.05039	247.05767	5.355	43737907.31
2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid	C7 H11 N O6 S	237.03052	255.06432	7.203	3688258.306
"2-[(3S)-1-(Cyclohexylmethyl)-3-pyrrolidinyl]-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole"	C17 H25 N5 O	315.20427	316.21155	2.215	355122321.2
"2-[(3S)-1-Benzyl-3-pyrrolidinyl]-1,3-benzothiazole"	C18 H18 N2 S	294.11479	295.12206	2.463	99389721.29
2-[(5-chloro-3-pyridyl)oxy]-5-(1H-pyrrol-1-yl)pyridine	C14 H10 Cl N3 O	271.0542	272.06147	6.054	6617850.907
"2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine"	C15 H16 N2 O	180.09148	241.12925	8.284	168243293.4
2-[4-(tert-butyl)-2-chlorophenoxy]-3-nitropyridine	C15 H15 Cl N2 O3	284.09395	307.08315	5.686	8175746.352
2_2'-Iminodipropanoate	C6 H11 N O4	161.0687633	172.7514467	5.632	30957700.71
2'_3'-CyclicCMP	C9 H12 N3 O7 P	305.04107	306.04816	5.997	163670.0723
2_3-Dimethylmaleate	C6 H8 O4	144.0422525	150.544995	5.633	23805027.69
2_5-Dioxopiperazine	C4 H6 N2 O2	114.043055	123.563605	3.654	777399271.7
2_6-Diamino-4-hydroxy-5-(N-methyl)formamidopyrimidine	C6 H9 N5 O2	183.07561	184.08287	3.586	1644468.549
2_6-Diaminoheptanedioicacid	C7 H14 N2 O4	190.09523	191.102505	4.141	60040703.14
2_7-Anhydro-alpha-N-acetylneuraminicacid	C11 H17 N O8	291.09514	292.10242	7.495	22518735.76
2172	C23 H29 N5 O	391.2354	392.24266	0.684	5369284.167
2-Amino-1H-benzimidazole	C7 H7 N3	133.06402	134.07131	3.928	13493121.33
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid"	C7 H13 N O5	191.07922	233.11304	6.819	9416723.222
2-amino-3-({[1-(dimethylamino)-1H-pyrrol-2-yl]methylidene}amino)but-2-enedinitrile	C11 H12 N6	120.02104	162.05486	0.696	1417410822
2-Amino-3-methoxybenzoic acid	C8 H9 N O3	167.05817	168.06544	1.569	285171028.9
"2-Amino-3-methyl-3H-imidazo[4,5-f]quinoline"	C11 H10 N4	198.09017	277.11153	4.953	2179870.379
2-Amino-4-hydroxy-6-hydroxymethyl-7_8-dihydropteridine	C7 H9 N5 O2	195.07559	196.082895	3.85	7302141.418
2-Amino-4-methylpyrimidine	C5 H7 N3	104.8076375	110.071555	6.312	2014839119
2-Aminoacetophenone;O-Acetylaniline	C8 H9 N O	135.06843	136.0757	5.523	2151419.359
2-Aminoacrylate	C3 H5 N O2	87.03223	88.03983	6.64	5464392.352
2-Aminophenol	C6 H7 N O	109.05223	282.11948	5.396	717136.8002
2-coumarate	C9 H8 O3	164.04734	182.08116	5.529	11196850.09
2'-Deoxycytosine	C4 H7 N3	97.06456	217.11813	5.636	1481488.042
"2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine"	C8 H13 N3 O	167.10579	168.11307	6.574	40734327.11
"2-Ethyl-4,5-dimethylthiazole"	C7 H11 N O	125.08411	143.11789	4.796	21117365.93
2-Hydroxy-2_4-pentadienoate	C5 H6 O3	114.03211	97.02884	7.457	25858000.44
2-Hydroxy2-methylbutyricacid	C5 H10 O3	118.06313	119.07052	5.628	3495717.826
"2-Hydroxyamino-3-methyl-3H-imidazo[4,5-f]quinoline"	C11 H10 N4 O	214.08539	215.09266	5.118	2041290.038
2-Hydroxy-N-(2-hydroxyethyl)propionamide	C5 H11 N O3	133.07393	134.081215	3.658	15715713.83
2-Hydroxyphenethylamine	C8 H11 N O	137.0840367	164.09594	1.729	96190299.05
2-Hydroxypyridine	C5 H5 N O	95.03752	78.03424	0.959	2362457.788
2-Isopropyl-6-methoxypyrazine	C8 H12 N2 O	152.09491	153.10218	6.89	25167268.5
2-Mercapto-2-methylpentan-4-one	C6 H12 O S	132.0609	133.0682	3.899	2107792.763
2-Mercaptoethanol	C2 H6 O S	78.01444	79.02173	1.043	45273537297
"2-Methyl-4,5-dihydro-3-furanthiol"	C5 H8 O S	116.02973	250.09328	4.781	37605535.65
2-Methyl-6-oxohepta-2_4-dienal	C8 H12 O2	140.08379	141.09093	0.767	19820727.14
2-methylbutyrylcarnitine	C12 H23 N O4	245.16249	246.16977	4.182	353013567.6
2-Methylcholine	C6 H15 N O	117.11569	118.12284	3.356	17848876.74
2-Methylhippuricacid	C10 H11 N O3	193.0738	194.08112	0.706	122997019.6
2-Methylnicotinamide	C7 H8 N2 O	136.06349	137.07085	0.782	46850850.33
2-Methylserine	C4 H9 N O3	119.05828	161.09198	4.332	18361769.89
2'-N-Acetylparomamine	C14 H27 N3 O8	365.17943	366.18672	5.004	1556092.367
2-Oxindole	C8 H7 N O	133.052715	170.586375	3.652	44817858.55
2-Oxo-delta3-4_5_5-trimethylcyclopentenylacetate	C10 H14 O3	182.09426	183.10153	0.759	26616855.2
"2-phenyl-4H-furo[2,3-h]chromen-4-one"	C17 H10 O3	262.06627	263.07355	6.055	11394186.95
2-Phenyl-4-pentenal	C11 H12 O	160.08857	161.09584	0.659	25209922.31
2-Phenylethanol	C8 H10 O	122.073295	123.080605	0.758	45976129.59
"3-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(2-thienylcarbonyl)acrylonitrile"	C17 H14 N2 O S	294.08629	295.09358	1.519	40949362.79
3-(3_4-Dihydroxypyridin-1-yl)-L-alanine	C8 H12 N2 O4	200.07968	218.1135	7.088	9580065.671
3-(Isothiocyanatomethyl)-1H-indole	C10 H8 N2 S	188.0407	189.04801	0.727	8832876.759
3-(Pyrazol-1-yl)-L-alanine	C6 H9 N3 O2	155.0694667	156.0767433	6.312	584752870.4
"3,4-Dimethyl-5-pentyl-2-furanpropanoic acid"	C14 H22 O3	238.15663	239.16391	0.865	182244567.7
"3,5-Dihydroxyphenyl dihydrogen phosphate"	C6 H7 O6 P	205.99797	207.00525	8.013	4609825.231
"3,5-Dimethyl-1-phenylpyrazole"	C11 H12 N2	172.1	173.10728	0.846	184448615.4
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine	C9 H15 N O2	169.11017	170.11745	6.797	9516500.72
"3-[3-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-5-methylisoxazole"	C11 H12 N6 O	244.10576	245.11304	6.326	68790046.85
3-[4-(tert-butyl)anilino]-2-(3-thienylcarbonyl)acrylonitrile	C18 H18 N2 O S	310.10965	311.11693	3.788	7106658.065
"3-[6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol"	C19 H25 F3 N2 O	234.0849	257.07413	5.02	4341745.785
3'_4'_5-Trihydroxy-3_6_7-trimethoxyflavone	C18 H16 O8	360.08473	361.09192	4.325	1437515.557
3_4-Dimethoxyphenethylamine	C10 H15 N O2	181.11027	182.11757	3.618	5738497.49
3-Amino-2-naphthoic acid	C11 H9 N O2	187.06659	188.073865	0.872	384762082.1
"3-amino-4-(propylamino)cyclobut-3-ene-1,2-dione"	C7 H10 N2 O2	154.07417	155.08145	6.737	38072823.75
3-Amino-6-chloropyridazine	C4 H4 Cl N3	129.00972	130.0169	8.448	14851462.26
3-Aminopropane-1-sulfonic acid	C3 H9 N O3 S	139.03028	140.03755	5.578	1743221.664
3-BHA	C11 H16 O2	180.11485	181.12213	0.672	41639082.13
3-Butyn-1-al	C4 H4 O	68.02645	69.03407	5.527	252483.11
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid	C7 H7 N O2	137.047685	138.054955	5.927	21043969.85
3''-Deamino-3''-oxonicotianamine	C12 H18 N2 O7	302.11134	303.11841	7.462	3532250.567
3-Dehydrocarnitine	C7 H13 N O3	159.08948	160.09675	4.831	1529249.818
3-Dehydroxycarnitine	C7 H15 N O2	145.110195	146.11747	2.21	172635072.1
3-Guanidinopropanoate	C4 H9 N3 O2	131.069495	132.076775	6.744	811545640.1
"3-Hydroxy-2,4,5-pyridinetrimethanol"	C8 H11 N O4	185.06874	186.07602	5.246	12144067.9
3-hydroxy-2-methyl-1H-quinolin-4-one	C10 H9 N O2	175.06325	176.07053	4.186	5784978.556
3-Hydroxy-2-methyl-4-pyrone	C6 H6 O3	126.03185	127.03907	8.754	3987479.731
3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate	C12 H23 N O5	261.15743	262.16471	5.777	33185688.46
3-Hydroxy-4-methylanthranilate	C8 H9 N O3	167.058365	280.6216	4.983	1850709.96
3-Hydroxycotinine(3HC)	C10 H12 N2 O2	192.08982	193.097095	2.001	71348136.75
3-hydroxyoctanoylcarnitine	C15 H29 N O5	303.20435	304.21155	4.264	6526994.717
3-Hydroxytetradecanedioic acid	C14 H26 O5	274.17769	297.16684	0.908	57320353.58
3-Mercapto-3-methylbutan-1-ol	C5 H12 O S	120.06105	121.06833	0.837	125797430.6
3-Methoxytyramine	C9 H13 N O2	167.094555	168.101815	3.336	552678370.1
3-Methylcrotonylglycine	C7 H11 N O3	157.07382	158.0811	1.774	252033162.8
3-Methylcyclopentene	C6 H10	82.07867	100.11249	3.35	74698827.96
3-Methylglutarylcarnitine	C13 H23 N O6	289.15217	290.15944	0.76	11631115.63
3-Methylhistamine	C6 H11 N3	96.06717	117.58783	4.701	2159889273
3-Methylhistidine	C7 H11 N3 O2	169.08503	170.092305	8.318	772513500.3
"3-Methylpyrrolo[2,1-c][1,2,4]triazine"	C7 H7 N3	133.064	134.07132	3.612	5312945.845
3-Oxotetradecanoic acid	C14 H26 O3	242.18796	243.19523	0.829	81034946.3
3-Ureidoisobutyrate	C5 H10 N2 O3	146.06909	147.07637	4.327	17070472.96
4-(beta-Acetylaminoethyl)imidazole	C7 H11 N3 O	153.0901267	154.0974	2.195	47646062.82
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL	C10 H15 N3 O3	225.11122	226.11849	6.101	6524325.909
"4-(Methylthio)-6-(4-pyridyl)-1,3,5-triazin-2-amine"	C9 H9 N5 S	219.06185	220.06914	6.326	331130655.5
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol	C9 H13 N3 O2	195.100775	196.108145	4.193	14153594.57
4-(trifluoromethyl)nicotinic acid	C7 H4 F3 N O2	191.01691	192.02419	6.81	32107095.39
"4,6-Diamino-5-formamidopyrimidine"	C5 H7 N5 O	153.065	154.07226	3.653	6891708.119
"4,8-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one"	C15 H22 O4	210.603395	289.13911	6.404	198979263.4
"4-[4-(Trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-c]pyridine"	C14 H10 F3 N O S	297.04477	298.05205	5.098	4907020.712
4-Acetamido-2-amino-6-nitrotoluene	C9 H11 N3 O3	209.07979	210.08706	6.315	8453057.474
4-Acetamidobenzoic acid	C9 H9 N O3	179.0588733	185.7416633	0.696	727785074.8
"4-amino-1-(2-furylmethyl)-6-hydroxy-1,2-dihydropyrimidine-2-thione"	C9 H9 N3 O2 S	245.02615	246.03343	8.562	6585381.675
4-Amino-2-pyrazin-2-ylpyrimidine-5-carbonitrile	C9 H6 N6	215.09046	216.09782	7.187	578398.186
4-Amino-5-hydroxymethyl-2-methylpyrimidine	C6 H9 N3 O	139.074505	151.58977	4.372	56917814.04
4-Aminopyridine	C5 H6 N2	94.05336	95.06065	6.314	26948298.08
4-Butyloxazole	C7 H11 N O	125.08418	126.09146	7.798	42333957.05
4-Coumarylalcohol	C9 H10 O2	150.06801	151.07529	3.34	499366254.7
"4-Cyano-N-[(1R,9S)-11-(2-naphthoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide"	C30 H24 N4 O3	515.159745	524.6803	7.45	159393667.2
"4-cyclopropyl-6-methoxy-1,3,5-triazin-2-amine"	C7 H10 N4 O	166.08541	167.09269	3.655	49050681.97
4-Fluoro-?-pyrrolidinobutiophenone	C14 H18 F N O	235.1418	236.14907	6.236	45921865.8
4-Guanidinobutanal	C5 H11 N3 O	129.09045	130.09759	6.844	3857321.022
4-Guanidinobutanamide	C5 H12 N4 O	144.10107	145.10834	4.761	14420781.7
4-Guanidinobutyric acid	C5 H11 N3 O2	145.08506	146.09233	5.728	52099317.17
4-Imidazolone-5-propanoate	C6 H8 N2 O3	156.05339	330.14055	5.084	382915.5182
4-Indolecarbaldehyde	C9 H7 N O	145.0527	146.05998	4.565	14068512.45
4-Methoxyaniline	C7 H9 N O	123.06854	124.07582	4.36	5042409.113
4-Methyl-5-thiazoleethanol	C6 H9 N O S	121.68961	144.0476967	0.808	14132965979
4-Methylene-L-glutamate	C6 H9 N O4	159.05309	160.06038	7.143	1510757.265
4-Methylene-L-glutamine	C6 H10 N2 O3	158.0691	159.07635	6.358	4109401.56
4-methylthiobutanaldoxime	C5 H11 N O S	133.05635	134.06419	7.054	3553566.914
4-Oxo-4-(1H-purin-6-ylamino)butanoic acid	C9 H9 N5 O3	235.07033	236.0776	5.084	55055940.81
4-oxo-5-phenylpentanoic acid	C11 H12 O3	214.0588	215.06607	7.211	114242745.9
"4-phenyl-6-(2-thienyl)-2,3,4,5-tetrahydropyridazin-3-one"	C14 H12 N2 O S	215.04695	216.05424	5.049	1354699.549
4-phenylsemicarbazide	C7 H9 N3 O	151.07449	152.08176	6.313	84940228.75
4-Undecylbenzenesulfonic acid	C17 H28 O3 S	312.17593	313.18328	5.167	4859564.668
4-Vinylpyridine	C7 H7 N	105.0578	228.14939	3.664	6299631.376
"5-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-pentyl-4H-1,2,4-triazol-3-ol"	C14 H16 Cl F3 N4 O S	380.07167	381.07895	6.493	10307670.29
"5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one"	C13 H22 O3	243.18322	244.19052	0.803	77979713.94
"5-(hydroxymethyl)-4-methoxy-2,5-dihydrofuran-2-one"	C6 H8 O4	126.03181	127.03908	8.043	14010886.1
"5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one"	C18 H16 O5	334.08726	335.09453	6.066	8281329.789
"5,6-Dimethylbenzimidazole"	C9 H10 N2	129.05781	130.06518	0.918	3174728.232
"5,6-diphenyl-2,3-dihydropyrazine"	C16 H14 N2	234.11147	235.11875	4.352	13335855.62
"5-[(4-methoxybenzyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione"	C10 H11 N3 O S2	275.01554	276.02285	8.564	7558543.548
5_6-Dihydroxy-3-methyl-2-oxo-1_2-dihydroquinoline	C10 H9 N O3	191.05819	174.05491	0.731	75135435.61
"5-Allyl-5-sec-butyl-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione"	C13 H20 N2 O3	252.147145	273.667695	0.705	39878145.89
5-amino-1-phenyl-1H-pyrazole-4-carbonitrile	C10 H8 N4	184.07483	185.08211	1.86	48268099.64
5-Amino-4-imidazolecarboxylate	C4 H5 N3 O2	127.03835	119.040355	3.7	8700247.227
"5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one"	C15 H19 N O4	277.13116	278.13844	0.715	233113109.8
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid	C11 H18 O4	214.12037	215.12762	0.832	19676947.58
5-Hydroxyindole-3-acetic acid	C10 H9 N O3	191.05807	192.06535	0.943	257923369.3
5-Hydroxykynurenamine	C9 H12 N2 O2	180.08972	181.09696	4.371	703164.8203
5-Hydroxymethyl-2-furaldehyde	C6 H6 O3	126.031785	127.039075	7.394	26001308.95
5-Hydroxymethyldeoxycytidylate	C10 H16 N3 O8 P	337.06716	338.07446	6.081	140695.7878
5-L-Glutamyl-taurine	C7 H14 N2 O6 S	254.05707	255.06435	6.809	4377428.904
5-Methoxybenzimidazole	C8 H8 N2 O	148.06363	149.07092	0.906	32692062.54
5-Methoxytryptamine	C11 H14 N2 O	190.11054	182.60452	2.84	71037622.97
5-Methylcytosine	C5 H7 N3 O	125.05903	126.06631	3.762	183059342.8
5-Methyldeoxycytidine	C10 H15 N3 O4	241.10604	242.11332	3.749	6043489.177
5-Nitro-o-toluidine	C7 H8 N2 O2	152.05847	153.06574	6.552	8572795.676
5-phenylpentanol	C11 H16 O	164.12001	165.1273	0.81	107099239.6
5-Phosphonooxy-L-lysine	C6 H15 N2 O6 P	242.06659	243.07388	8.118	84744133.06
"6,8-di(tert-butyl)-4-oxo-4H-chromene-2-carboxylic acid"	C18 H22 O4	302.14751	303.15479	6.05	1710188.143
6-Acetamido-3-aminohexanoate	C8 H16 N2 O3	188.11588	267.13709	4.799	2940640.791
"6-anilino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione"	C12 H13 N3 O2	231.1006	232.10788	3.598	8392768.737
6-Deoxy-3-O-methyl-beta-D-galactopyranose	C7 H14 O5	178.08404	220.11786	6.095	1739167.836
"6-Isopropylidene-4,4a-dimethyl-7-oxodecahydro-2-naphthalenyl (2E)-3-(methylsulfanyl)acrylate"	C19 H28 O3 S	336.1746	337.18188	2.042	2956868.044
6-methyl-4-(morpholinomethyl)-2H-chromen-2-one	C15 H17 N O3	259.1206	260.12789	0.722	66145806.13
6-Methylindole	C9 H9 N	114.04699	132.08082	4.565	7525378.95
6-methyltetrahydropterin	C7 H11 N5 O	181.09632	182.1036	2.959	30095454.76
6-Oxo-pipecolinic acid	C6 H9 N O3	143.058175	144.065505	4.325	15881986.33
"7,8-dihydro-8-oxoguanine"	C5 H5 N5 O2	167.04426	168.05155	4.839	18587997.28
"7,8-dihydroxanthopterin"	C6 H7 N5 O2	181.05991	182.06719	4.326	126887870.7
7-carboxy-7-deazaguanine	C7 H6 N4 O3	194.04387	195.05116	0.999	12759806.73
7-deoxyloganetin	C11 H16 O4	212.10472	213.11191	0.759	10678251.16
"7-methyl-3-nitroimidazo[1,2-a]pyridine"	C8 H7 N3 O2	184.3786367	185.38591	8.347	284213303.4
7-Methylguanine	C6 H7 N5 O	165.06497	166.07225	3.363	2460961264
7-Methylguanosine	C11 H15 N5 O5	297.1071	298.11438	3.62	6032285.618
8-Amino-7-oxononanoate	C9 H17 N O3	187.12058	199.118825	0.93	31854617.9
"8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol"	C7 H13 N O4	175.08435	176.09163	6.487	147681609
8-hydroxy-7-methylguanine	C6 H7 N5 O2	181.05998	182.06726	3.647	7402773.13
8'-Hydroxyabscisate	C15 H20 O5	280.13084	281.13812	0.708	22246419.04
8-Hydroxyalanylclavam	C8 H12 N2 O5	216.07446	233.09487	7.17	10947685.92
8-Hydroxyhexadecanedioic acid	C16 H30 O5	302.20894	325.19812	0.825	213700582
8-Hydroxyquinoline	C9 H7 N O	145.05265	146.05992	0.945	400044278
Acadesine	C9 H14 N4 O5	258.09621	259.1035	3.602	8538202.069
Aceclidine	C9 H15 N O2	169.110185	170.117465	0.935	65432414.61
Acetohydroxamic acid	C2 H5 N O2	75.03267	76.03994	6.447	679353916.8
Acetylcadaverine	C7 H16 N2 O	144.126285	156.641565	4.705	980976463.5
Acetylcholine	C7 H15 N O2	145.1101867	146.1174633	3.216	2797888820
Acetyl-L-carnitine	C9 H17 N O4	203.11563	220.135995	5.876	4237483913
acetyltaurine	C4 H9 N O4 S	167.02514	168.03242	4.518	92700686.66
Acetyl-?-methylcholine	C8 H17 N O2	159.12587	160.13315	3.777	1727340615
Adenosine	C10 H13 N5 O4	267.09677	268.104045	2.839	5351151355
Adenosine 5'-monophosphate	C10 H14 N5 O7 P	347.062775	348.07005	6.955	654577691.7
ala-asn	C7 H13 N3 O4	203.09055	204.09783	6.955	5494637.186
ala-met	C8 H16 N2 O3 S	220.08811	221.09539	6.101	8306023.59
Alanyltryptophan	C14 H17 N3 O3	275.12674	276.13405	5.178	3553560.272
Ala-Tyr(Alanyltyrosine)	C12 H16 N2 O4	252.11082	253.11812	5.587	538015.7084
Albendazole	C12 H15 N3 O2 S	265.08824	266.09552	5.131	19182661.43
Alizarin	C14 H8 O4	240.0423	241.04955	5.494	2036104.914
Allopurinol	C5 H4 N4 O	136.038445	137.045725	2.998	22540354001
Allyl Cyanide	C4 H5 N	67.04244	109.07633	5.497	12753407
alonimid	C14 H13 N O3	243.089295	264.609835	0.687	166053270.6
alpha-D-Galactosyl-1_3-beta-D-galactosyl-1_4-N-acetyl-D-glucosamine	C20 H35 N O16	545.19528	568.1845	7.155	2164514.763
alpha-D-Xylose1-phosphate	C5 H11 O8 P	230.01902	231.02633	7.088	3480311.599
alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose	C36 H62 O31	990.32612	991.33334	9.169	248045.4938
alpha-Glutamyl-4-hydroxyproline	C10 H16 N2 O6	260.101225	261.10873	6.118	4413108.055
alpha-methylstyrene	C9 H10	118.07827	119.085715	2.377	162927309.1
Alphaprodine	C16 H23 N O2	261.16998	262.17726	4.669	10703691.71
Ambrette musk	C12 H16 N2 O5	268.10575	269.11311	6.065	310409.7585
AminoDHQ	C7 H11 N O5	189.06366	190.07094	1.621	38235395.78
Ammelide	C3 H4 N4 O2	128.03347	137.55402	4.045	54910738.71
Ammeline	C3 H5 N5 O	127.04962	128.05682	4.817	1920220.751
AMPA	C7 H10 N2 O4	186.06399	187.07127	7.4	3219051.122
Aniracetam	C12 H13 N O3	219.08936	220.09664	0.731	4340137267
Anthranil	C7 H5 N O	119.03714	152.07056	0.686	19219199.88
Anthranilic acid	C7 H7 N O2	137.0476	138.05488	0.856	643042379.8
Apigenin7-O-beta-D-glucoside	C21 H20 O10	432.10677	455.09602	6.33	1416639.041
APM	C7 H13 N O4	175.0844	176.09168	6.12	1053908.706
Apocynin	C9 H10 O3	166.06024	167.06752	5.168	6593561.436
apronalide	C9 H16 N2 O2	184.12098	185.12837	4.362	926558.4553
Arg-Glu	C11 H21 N5 O5	303.15389	304.16117	8.285	4368003.547
Argininosuccinicacid	C10 H18 N4 O6	290.1223	291.12962	7.445	1042704.822
arg-leu	C12 H25 N5 O3	287.195295	288.202745	6.756	20742029.1
ARG-PHE	C15 H23 N5 O3	321.17982	322.1871	6.723	6383405.496
Arg-Trp	C17 H24 N6 O3	360.19055	361.19783	6.443	3964190.53
arg-val	C11 H23 N5 O3	273.17979	274.18706	7.47	12744827.97
AS3325000	C3 H5 N O	71.037185	151.594675	5.114	23431310.63
asn-asn	C8 H14 N4 O5	246.09625	247.10354	7.66	674708.6966
asn-thr	C8 H15 N3 O5	233.101	234.10829	7.215	4466152.859
asn-val	C9 H17 N3 O4	231.12178	232.12904	4.32	1938301.742
Asparagine	C4 H8 N2 O3	123.54026	124.54763	6.819	89683736.45
Asparaginyl-4-hydroxyproline	C9 H15 N3 O5	245.100955	254.621485	4.953	6692162.402
Aspartyl-L-proline	C9 H14 N2 O5	230.09014	231.097425	7.165	6161751.563
asp-gln	C9 H15 N3 O6	261.096075	262.103135	7.395	12342278.78
Asp-lys	C10 H19 N3 O5	261.13222	262.13949	4.363	7628511.283
asp-thr	C8 H14 N2 O6	234.08495	276.11877	7.693	5226713.989
Atagabalin	C10 H19 N O2	185.14148	203.17536	5.631	120419.3847
Azelaicacid	C9 H16 O4	188.1047	189.11195	0.828	33808669.36
azidamfenicol	C11 H13 N5 O5	295.09137	318.08057	3.276	77418023.96
Bemegride	C8 H13 N O2	155.09458	188.12806	0.935	6493548.62
Benzamidine	C7 H8 N2	120.06866	138.10248	5.499	430698910.8
Benzene	C6 H6	78.04711	79.05473	4.7	1240478.136
Benzocaine	C9 H11 N O2	143.09457	144.10185	5.656	155727474.2
benzofenap	C22 H20 Cl2 N2 O3	430.08494	431.09227	8.404	482665.6418
"Benzoyldehydro-2,3-dihydroxy-benzone"	C13 H13 N O3	231.08932	232.0966	0.681	272355318.7
beta-Alanyl-L-arginine	C9 H19 N5 O3	245.14861	246.15588	8.01	35808812.08
beta-Aspartylleucine	C10 H18 N2 O5	246.12142	247.12872	6.016	1231734.523
beta-Glycerophosphoricacid	C3 H9 O6 P	172.01366	173.02094	7.016	56986668.12
beta-Ionone	C13 H20 O	192.15113	193.1584	0.655	11795600
Bethanidine	C10 H15 N3	177.12648	178.13376	2.405	96584655.2
Biopterin	C9 H11 N5 O3	237.08597	238.09324	4.505	644032108.6
Biotinamide	C10 H17 N3 O2 S	243.10392	244.11124	5.697	3298199.024
Bis(4-ethylbenzylidene)sorbitol	C24 H30 O6	305.15731	306.164145	0.708	224610775.2
Bis-D-fructose2'_1:2_1'-dianhydride	C12 H20 O10	324.10524	325.11252	7.478	30799422.84
Botrydial	C17 H26 O5	310.17771	311.18492	0.716	6254433.123
Butabarbital	C10 H16 N2 O3	212.11596	213.12321	6.12	1071573.596
butanethiol	C4 H10 S	90.05065	73.04743	5.187	882231.9689
Butenylcarnitine	C11 H19 N O4	229.13128	230.13854	5.215	81429638.91
Butobarbital	C10 H16 N2 O3	212.11603	196.09677	5.992	3154192.114
Butyryl-L-carnitine	C11 H21 N O4	231.14687	232.15415	4.729	361720274.6
BX9286000	C15 H23 N3 O4	309.16853	310.17581	6.664	21624549.23
Cannabidiolicacid	C22 H30 O4	358.21396	359.22123	0.928	15044267.53
Capryloylglycine	C10 H19 N O3	201.13652	202.1438	0.897	2271813.611
capuride	C9 H18 N2 O2	186.13672	187.143995	5.026	41459582.83
Carbocysteine	C5 H9 N O4 S	179.02506	180.03234	4.382	243111247
Carbofuran	C12 H15 N O3	221.10502	222.11231	0.679	192190483.5
carglumic acid	C6 H10 N2 O5	190.05886	191.06614	7.282	2703407.601
Carnosine	C9 H14 N4 O3	226.10639	227.11367	8.011	7071932.523
Carnosine(beta-alanyl-L-histidine)	C9 H14 N4 O3	226.10645	227.11372	5.989	5508273.26
Catechol;1_2-Dihydroxybenzene	C6 H6 O2	110.03691	111.04431	0.774	17181223.15
Chalcone	C15 H12 O	208.088	231.07721	6.097	315245.0415
chavicol	C9 H10 O	134.07315	135.0804	0.948	13244301.12
Choline	C5 H13 N O	103.10005	104.107325	4.445	25654961605
Cholinephosphate	C5 H14 N O4 P	183.06599	184.073265	10.188	4878851589
Cholinesulfate	C5 H13 N O4 S	183.0565	184.0638	5.221	18728853.2
Cladinose	C8 H16 O4	176.1048	177.11202	4.852	1716814.949
Coformycin	C11 H16 N4 O5	284.11179	285.11907	8.02	8443079.666
convicine	C10 H15 N3 O8	305.0856	306.09287	7.228	2027354.616
Cotinine	C10 H12 N2 O	176.09493	194.12878	4.83	6206891.088
Coumarone	C8 H6 O	118.04182	151.07531	3.33	1109033690
Creatine	C4 H9 N3 O2	131.06944	132.07672	6.202	17561305351
Creatinine	C4 H7 N3 O	113.05908	114.06639	3.495	12784835085
Crotono-betaine	C8 H15 N O	141.11535	142.12263	3.129	108884121.5
CU5774000	C9 H12 O2	152.08366	153.0909	0.724	31718962.83
Cyclohex-2-enone	C6 H8 O	96.057445	184.58432	5.391	14946530.66
"Cyclohexane-1,2-diaminetetraacetic acid"	C14 H22 N2 O8	346.13734	347.14462	7.236	3102416.933
Cyclohexylamine	C6 H13 N	99.10521	100.11249	3.075	95407962.02
Cytarabine	C9 H13 N3 O5	243.08534	244.09263	4.761	264542417.1
Cytidine 5'-diphosphocholine	C14 H26 N4 O11 P2	366.080265	489.114285	9.011	52252394.98
Cytidine 5'-monophosphate (hydrate)	C9 H14 N3 O8 P	323.05151	324.05879	8.251	5797414.806
Cytidine;1-beta-delta-Ribofuranosyl-Cytosine	C9 H13 N3 O5	243.08527	244.09247	7.53	1866802.595
Cytosine	C4 H5 N3 O	105.36802	112.05082	3.931	927441545.4
D-(-)-Aspartic acid	C4 H7 N O4	133.03754	134.04479	7.617	101643222.7
D-(+)-Pyroglutamic Acid	C5 H7 N O3	129.042585	130.04992	6.642	3376557511
D-(+)-Tryptophan	C11 H12 N2 O2	204.08976	205.09705	4.569	816935441.1
D-2-Amino-hexano-6-lactam	C6 H12 N2 O	128.09497	145.11536	4.891	41741036.67
D-Ala-D-Ala	C6 H12 N2 O3	160.0847167	161.0919833	4.036	52019201.44
Dambonitol	C8 H16 O6	208.0945	209.10179	5.28	183507140.8
D-Arginine	C6 H14 N4 O2	174.11166	175.11894	9.028	47964119.97
DD9275000	C8 H8 N2	132.06874	133.076035	0.625	763850644.1
Deoxycytidine	C9 H13 N3 O4	227.0904	228.097675	3.935	153215695.2
Deoxyguanidinoproclavaminicacid	C9 H16 N4 O3	228.12214	229.1294	6.923	10572836.36
D-Erythrose4-phosphate	C4 H9 O7 P	200.00848	201.01576	6.125	7795431.307
Dethiobiotin	C10 H18 N2 O3	214.13158	215.13888	6.204	7562833.196
Dexamisole	C11 H12 N2 S	204.07201	205.07929	0.706	2838244478
Dezaguanine	C6 H6 N4 O	150.05406	168.08788	4.651	5698458.164
D-glycero-D-manno-Heptose1-phosphate	C7 H15 O10 P	290.03966	291.04695	5.16	1504528.97
di(3-pyridyl) 5-(tert-butyl)isophthalate	C22 H20 N2 O4	376.13797	377.14524	3.817	125989739.8
Difenoxurone	C16 H18 N2 O3	286.12877	287.13605	5.661	3282079.381
Difloxacin	C21 H19 F2 N3 O3	399.13749	400.14468	6.502	813254.1923
Dihydrothymine	C5 H8 N2 O2	128.0587167	129.0659467	4.036	145752688
"Dimethyl 4-methyl-5-phenyl-1H-pyrrole-2,3-dicarboxylate"	C15 H15 N O4	273.0998	274.10707	0.764	84589001.58
Dimethylaminopropionylphenothiazine	C17 H18 N2 O S	298.1137	299.12098	0.709	62473337.74
dinotefuran	C7 H14 N4 O3	202.10654	244.14035	5.937	2621156.505
DL-Arginine-6C13	[13]C6 H14 N4 O2	180.13159	181.13887	7.74	4696373917
DL-Glutamine	C5 H10 N2 O3	146.06907	147.07632	6.644	4373464593
DL-Phenylalanine-6C13	C3 [13]C6 H11 N O2	171.09894	172.10621	4.699	5741937325
DL-Serine-13C3	[13]C3 H7 N O3	108.05299	109.06026	6.658	159998418.3
DL-Tryptophan	C11 H12 N2 O2	226.07163	227.0789	4.628	18365937.67
D-myo-Inositol1_2-cyclicphosphate	C6 H11 O8 P	242.018995	243.026305	7.345	26943263.7
D-O-Phosphoserine	C3 H8 N O6 P	185.00887	186.01615	8.106	6701517.19
D-Phenylalanine	C9 H11 N O2	165.07886	166.086135	0.683	16787101011
D-Pipecolicacid	C6 H11 N O2	129.07898	138.09284	3.318	6353847201
D-Proline	C5 H9 N O2	115.0635	129.7462567	5.855	339859589.7
D-Serine	C3 H7 N O3	105.042705	106.050215	6.642	56999306.09
E-64	C15 H27 N5 O5	357.1995	358.20678	4.773	262192311.8
Ecgonine	C9 H15 N O3	185.10514	186.11242	5.253	19948061.93
Ecgoninemethylester	C10 H17 N O3	199.12055	200.12799	5.14	1287748.432
Ectoine	C6 H10 N2 O2	142.07416	159.094545	3.791	35707718.89
N^5^-formyl-N^5^-hydroxy-L-ornithine	C6 H12 N2 O4	176.07969	177.08696	7.028	6287933.552
Edrophonium	C10 H16 N O	166.12256	230.13859	4.817	512188.3613
Efloxate	C19 H16 O5	324.09875	325.10619	7.117	1225572.075
Eglumetad	C8 H11 N O4	185.06873	186.076	8.025	5925508.024
EGTA	C14 H24 N2 O10	380.14476	381.15217	4.725	2313178.318
EJ4025000	C8 H18 N2 O	158.14187	159.14914	7.54	20220601.95
Elaeokanine C	C12 H21 N O2	211.15697	212.16423	0.82	30690836.49
Enrofloxacin	C19 H22 F N3 O3	359.16412	360.1714	3.662	99816155.61
Epinephrine(OrL-Adrenaline)	C9 H13 N O3	183.0894633	172.08971	0.677	16787548744
EPK	C16 H28 N4 O6	190.6029925	238.13533	3.665	26867694.1
epsilon-(gamma-Glutamyl)-lysine	C11 H21 N3 O5	275.14791	276.15518	6.803	2228967.051
Ethanal tetramer	C8 H16 O4	176.10476	177.11209	0.928	11187267.66
ethyl 2-[(4-methyl-2-oxo-2H-chromen-8-yl)oxy]acetate	C14 H14 O5	184.07476	263.09595	3.857	12551530.13
"ethyl 2-amino-8H-indeno[2,1-b]thiophene-3-carboxylate"	C14 H13 N O2 S	259.06796	260.07524	4.629	9383726.488
ethyl 4-amino-2-[(3-nitro-2-pyridyl)thio]pyrimidine-5-carboxylate	C12 H11 N5 O4 S	321.047245	322.05452	4.883	53473917.41
Ethylcyclopentenolone	C7 H10 O2	126.06821	127.07544	0.783	12902067.47
fagomine	C6 H13 N O3	147.08956	148.09677	5.899	6453517.182
flavylium	C15 H11 O	207.08139	208.08867	6.118	733878.4018
Flucythrinate	C26 H23 F2 N O4	451.15774	452.16502	7.63	457010.2085
formyl-isoglutamine	C6 H10 N2 O4	174.064015	175.0713	4.557	35955082.22
fosfocreatinine	C4 H8 N3 O4 P	193.02537	194.03265	9.163	728193.3881
Fructoselysine	C12 H24 N2 O7	308.15801	309.16528	8.701	23605734.49
Furfural;Furan-2-carbaldehyde	C5 H4 O2	96.021528	97.028834	6.515	38266173.75
gamma-Glutamyl-gamma-aminobutyraldehyde	C9 H16 N2 O4	216.110845	217.118125	5.638	7474782.142
gamma-Glutamyl-gamma-aminobutyraye	C9 H16 N2 O5	232.10574	233.11303	6.44	16773887.42
gamma-Glutamyl-gamma-glutamylglutamic acid	C15 H23 N3 O10	405.13805	406.14534	7.494	8009489.412
gamma-Glutamyl-S-methylcysteine	C9 H16 N2 O5 S	264.07779	265.08507	7.156	14389999.5
gamma-L-Glutamyl-L-cysteinyl-beta-alanine	C11 H19 N3 O6 S	321.09916	322.10646	6.865	1652638.993
gamma-L-Glutamylputrescine	C9 H19 N3 O3	217.14252	218.1498	6.889	12920274.61
GDP-alpha-D-mannose	C16 H25 N5 O16 P2	605.07663	606.08394	8.762	718979.4291
Geranylpyrophosphate	C10 H20 O7 P2	314.06815	315.07543	4.835	2439904.395
Ggamma-L-Glutamyl-L-glutamicacid	C10 H16 N2 O7	276.09555	277.10284	7.428	6190879.307
Glibornuride	C18 H26 N2 O4 S	366.15759	367.16487	0.997	211240392
Glu-ala	C8 H14 N2 O5	218.09017	219.09745	7.166	5011541.39
glu-asp	C9 H14 N2 O7	262.079905	274.07815	5.997	3605699.471
Glucose 1-phosphate	C6 H13 O9 P	260.029505	261.03679	7.709	68765662.6
Glu-Gly	C7 H12 N2 O5	204.07463	205.08191	7.514	15621345.88
glu-ser	C8 H14 N2 O6	234.084995	235.09231	7.223	12279821.53
Glutarylcarnitine	C12 H21 N O6	275.13663	276.14391	6.142	34590047.35
Glutathione	C10 H17 N3 O6 S	307.08351	308.09078	7.461	40788289.21
glu-thr	C9 H16 N2 O6	248.10066	249.10795	7.44	14581910.82
Gly-Arg	C8 H17 N5 O3	231.13297	232.14024	8.293	4899698.429
Glycerophosphoglycerol	C6 H15 O8 P	246.05023	247.05754	6.435	18528902.16
Gly-DL-Phe	C11 H14 N2 O3	222.100325	214.102325	3.632	36316321.42
Gly-Pro(Glycylproline)	C7 H12 N2 O3	172.08478	173.09208	6.85	6867532.302
GMP;5'-GMP;Guanosine5'-monophosphate	C10 H14 N5 O8 P	363.05755	364.06482	7.529	131980095
Guanadrel	C10 H19 N3 O2	213.14775	214.15484	6.052	241226.5068
Guanine	C5 H5 N5 O	147.2657111	197.1828122	4.176	8554532265
Guanosine	C10 H13 N5 O5	283.09134	284.09861	4.937	847523175.3
Gynocardin	C12 H17 N O8	303.09555	304.10281	4.177	16438671.96
Heliotrine	C16 H27 N O5	313.188625	314.19585	0.933	85423445.79
hercynine	C9 H15 N3 O2	197.116365	198.12364	5.63	10466081.45
Hexanoylcarnitine	C13 H25 N O4	259.17819	260.18547	3.859	35128002.3
Hexanoylglycine	C8 H15 N O3	173.10516	174.11244	5.521	3536567.825
Hexatriyne	C6 H2	74.01594	75.02335	0.682	5475633.795
Hexylamine	C6 H15 N	101.12078	102.12806	3.236	15823204137
Histidylglycine	C8 H12 N4 O3	212.0908	213.09807	8.042	3216311.557
Histidylphenylalanine	C15 H18 N4 O3	302.13754	303.14481	1.101	45421832.65
HO-dPEG8-OH	C16 H34 O9	370.21981	388.25363	0.991	561722611.8
Homoanserine	C11 H18 N4 O3	254.13767	255.14494	7.063	7619609.08
Homoarginine	C7 H16 N4 O2	188.12723	189.1345	7.689	9527499.592
Hydantoin-5-propionate	C6 H8 N2 O4	172.04836	197.581995	7.266	3145968.893
Hydroxyhexanoycarnitine	C13 H25 N O5	275.173065	276.18034	5.005	15813210.92
Hypotaurine	C2 H7 N O2 S	109.02008	110.02735	6.124	7102511.277
Hypoxanthine	C5 H4 N4 O	127.245678	137.04575	3.655	6371840289
β-D-Ribofuranosylcreatine	C9 H17 N3 O6	263.11153	264.118805	6.664	81308946.89
γ-Glu-Gly	C7 H12 N2 O5	204.0745	205.08189	7.173	4211345.024
ile-his	C12 H20 N4 O3	268.1533	269.16057	6.44	15105820.12
Imagabalin	C9 H19 N O2	173.14155	174.148825	2.046	56720899.01
Imetit	C6 H10 N4 S	170.06266	171.06993	6.843	63505584.51
Imidazol-5-yl-pyruvate	C6 H6 N2 O3	154.03774	172.07157	7.064	20601886.79
Imidazole-4-acetaldehyde	C5 H6 N2 O	110.048145	131.568695	4.03	169301056.1
Imidazoleaceticacid	C5 H6 N2 O2	126.04305	127.05033	6.445	15340497.86
Iminoerythrose4-phosphate	C4 H10 N O6 P	199.02453	237.98765	5.623	627613.981
Imipenem	C12 H17 N3 O4 S	299.09377	300.10105	5.979	2006137.153
Indane	C9 H10	118.07829	119.08558	0.709	36192467.63
Inosine	C10 H12 N4 O5	268.08046	269.08771	4.08	859659448.1
Inosinic acid	C10 H13 N4 O8 P	348.04681	349.05408	7.146	62873011.68
Iproniazid	C9 H13 N3 O	179.10583	180.1131	3.833	1939436.276
ISOFENPHOS	C15 H24 N O4 P S	345.11705	368.10626	7.209	136348.8742
Isoleucine - 6C13	[13]C6 H13 N O2	137.11466	138.12194	5.184	7000660421
Isoniazid	C6 H7 N3 O	137.05888	138.06616	4.28	5125647.298
Istamycin C1	C19 H37 N5 O6	431.272655	432.27993	1.001	734193427.8
Kahweofuran	C5 H7 N O	97.05294	115.08686	7.974	23499538.3
Kanosamine	C6 H13 N O5	179.080585	180.087865	1.75	91223952.78
KJ9800000	C18 H39 O7 P	398.24258	399.24985	0.664	104576194.4
Kyotorphin	C15 H23 N5 O4	337.17463	338.1819	7.138	4447318.648
L(-)-Carnitine	C7 H15 N O3	161.10505	162.11232	6.438	6268432776
L-(-)-Methionine	C5 H11 N O2 S	132.02448	150.05831	5.365	22342065.61
L-(+)-Arginine	C6 H14 N4 O2	165.59831	166.60562	7.739	1221923240
L-(+)-Citrulline	C6 H13 N3 O3	175.09561	176.10288	6.825	513717757.3
L-2-Methyltryptophan	C12 H14 N2 O2	218.10546	219.11275	3.615	6854748.796
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine	C10 H16 N4 O5	272.11181	273.11908	7.975	2312697.916
L-Carnitinamide	C7 H16 N2 O2	160.1211175	161.1283925	5.083	467174499.2
L-Cystathionine	C7 H14 N2 O4 S	222.06727	223.07455	8.336	46369022.37
lepidine	C10 H9 N	143.07348	144.08076	2.84	19061952.51
L-Ergothioneine	C9 H15 N3 O2 S	229.08835	230.09568	5.984	5278458.787
Leu-arg	C12 H25 N5 O3	287.19546	288.20276	6.939	14676399.52
Leucinamide	C6 H14 N2 O	130.1106	172.14435	5.072	4571852.124
Leucylasparagine	C10 H19 N3 O4	245.1373	246.14458	6.128	2010417.012
Leucyl-leucyl-norleucine	C18 H35 N3 O4	357.26235	358.26962	3.663	2191167.507
Leucylproline	C11 H20 N2 O3	214.4717767	229.15457	5.924	140074810.5
Leucyltryptophan	C17 H23 N3 O3	317.17365	318.18093	4.035	13951957.08
leu-gln	C11 H21 N3 O4	259.15302	260.16032	6.03	1730624.56
leu-his	C12 H20 N4 O3	268.15328	269.16056	7.039	2301564.732
leu-lys	C12 H25 N3 O3	259.18941	260.1967	7.925	10295889.68
leu-phe	C15 H22 N2 O3	278.16282	279.1701	3.729	35829877.35
Leu-Pro(Leucyl-Proline)	C11 H20 N2 O3	228.14726	229.15454	5.227	11295919.71
Leu-Val	C11 H22 N2 O3	230.16293	231.1702	7.032	47957431.23
Levetiracetam	C8 H14 N2 O2	170.10547	171.11272	5.849	24083027.41
L-gamma-Glutamyl-L-leucine	C11 H20 N2 O5	260.1370267	261.1443167	6.003	29865131.77
L-gamma-Glutamyl-L-valine	C10 H18 N2 O5	246.12143	247.12871	6.435	12797605.02
L-Glutamic acid	C5 H9 N O4	141.37755	142.38489	6.819	2559330288
L-Glutaminyl-L-proline	C10 H17 N3 O4	243.12176	244.12905	6.934	7063431.222
L-Glutathione oxidized	C20 H32 N6 O12 S2	612.15149	307.08296	9.066	45146445.18
L-Histidine	C6 H9 N3 O2	155.069405	156.076675	8.209	17649156932
L-Homocitrulline	C7 H15 N3 O3	189.1122	401.21404	6.68	5455100.581
L-Hypoglycin	C7 H11 N O2	141.078965	158.099345	3.955	15734248.21
lidamidine	C11 H16 N4 O	220.13229	221.13957	3.952	7192151
Linamarin	C10 H17 N O6	247.10544	248.11272	7.391	12222139.17
L-Indospicine	C7 H15 N3 O2	173.11639	174.12366	4.95	23491792.51
Lisofylline	C13 H20 N4 O3	280.153345	281.160615	3.555	7304326.517
L-isoglutamine	C6 H12 N2 O2	144.08984	167.07905	6.085	13160462.68
L-Kynurenine	C10 H12 N2 O3	208.08464	226.11847	6.101	6524325.909
L-Lysine	C6 H14 N2 O2	146.10549	147.11273	7.956	397935281.4
L-MethionineS-oxide	C5 H11 N O3 S	165.04592	166.0532	6.842	338349506.8
Lobelanine	C22 H25 N O2	335.18808	336.19536	0.971	3261070.712
Lofepramine	C26 H27 Cl N2 O	418.18085	419.18813	7.147	473333.6384
Loganin	C17 H26 O10	390.15113	413.14035	6.856	858238.6347
L-Pyroglutamic acid	C5 H7 N O3	129.0426	138.56316	7.466	74851150.23
L-Saccharopine	C11 H20 N2 O6	276.1327	277.13917	8.336	9948402.554
L-serine phosphoethanolamine	C5 H13 N2 O6 P	228.05097	229.05826	8.11	38593978.8
L-Threonine	C4 H9 N O3	110.54516	120.065715	6.439	431530118.5
L-Tryptophanamide	C11 H13 N3 O	203.10582	204.11319	3.929	3337285.989
L-Tyrosine	C9 H11 N O3	181.07386	182.08115	5.531	11196850.09
L-Tyrosinemethylester	C10 H13 N O3	195.08953	196.09681	5.993	3154192.114
LU3453000	C4 H4 O2	84.02158	85.02885	5.882	17683340.99
lycopsamine	C15 H25 N O5	299.17296	300.18023	0.773	12465662.65
"LYSINOALANINE, (S,R)-"	C9 H19 N3 O4	233.13738	234.14472	8.437	1135705.223
lys-leu	C12 H25 N3 O3	259.18943	260.196705	6.906	10804926.41
Lys-phe	C15 H23 N3 O3	293.173725	294.181035	6.728	12272193.59
Lys-Pro	C11 H21 N3 O3	243.15803	276.19152	8.259	14397090.56
lys-thr	C10 H21 N3 O4	247.1531	248.16038	5.044	1829061.911
Lysylvaline	C11 H23 N3 O3	245.17374	246.18102	5.464	3879070.922
Macarpine	C22 H18 N O6	392.11194	393.11922	6.891	2868518.257
Maleamate	C4 H5 N O3	115.02707	116.034455	7.633	20811777.02
Maleimide	C4 H3 N O2	97.01671	106.537275	3.654	8001568.983
Maltotetraose	C24 H42 O21	666.22133	667.22854	8.141	1304100.449
Medroxalol	C20 H24 N2 O5	372.16815	373.17543	0.694	227958102.2
Melagatran	C22 H31 N5 O4	429.23592	430.2432	0.97	21086816.79
Metanephrine	C10 H15 N O3	197.10509	198.1124	3.694	5720319.847
met-arg	C11 H23 N5 O3 S	305.15189	306.15917	7.217	1959528.167
Methionylleucine	C11 H22 N2 O3 S	262.134885	263.14216	4.362	10535896.52
Methohexital	C14 H18 N2 O3	262.1314	263.13869	4.921	1589774.764
"methyl 3,5-ditert-butyl-4-hydroxybenzoate"	C16 H24 O3	264.17224	265.1795	0.783	86470999.22
Methyl-3-aminobenzoate	C8 H9 N O2	151.06327	152.07056	7.109	20992824.76
Methylazoxymethanol	C2 H6 N2 O2	90.04296	132.0768	6.66	1126243548
Methylfarnesoate	C16 H26 O2	250.19297	251.20024	0.782	379269979.9
Methylimidazoleacetic acid	C6 H8 N2 O2	140.05851	141.06579	6.358	143057021.2
metominostrobin	C16 H16 N2 O3	284.11576	285.12305	0.693	107006006.8
Metronidazole	C6 H9 N3 O3	171.06452	289.108405	7.057	28611376.2
met-thr	C9 H18 N2 O4 S	250.09852	251.10581	3.771	2120202.837
MFCD00020424	C18 H20 N2 O3	312.14711	313.15439	3.714	6796006.848
MFCD00025555	C9 H18 N2 O3	202.1316967	205.474915	4.049	121277547.9
MFCD00037215	C8 H14 N2 O5	218.09018	219.09746	6.936	14398300.55
MFCD00153469	C12 H23 N O3	229.16761	230.17493	0.828	14452773.43
Milrinone	C12 H9 N3 O	195.057275	196.06455	5.163	20175845.6
moroxydine	C6 H13 N5 O	171.11189	172.11917	3.494	40639911.08
Myristamide	C14 H29 N O	227.22475	228.23202	1.385	30416193.38
N-(2-Cyanoethyl)-L-glutamine	C8 H13 N3 O3	199.09559	200.10288	6.867	4507286.485
"N(6),N(6)-Dimethyladenine"	C7 H9 N5	163.08579	164.09307	3.589	8599786.978
N-(6-Aminohexanoyl)-6-aminohexanoate	C12 H24 N2 O3	244.178545	245.185825	4.103	58168087.48
N(alpha)-Benzyloxycarbonyl-L-leucine	C14 H19 N O4	265.13113	266.13841	4.14	166148432.3
"N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide"	C10 H21 N3 O2	215.16326	216.17054	3.751	2538164.383
"N,N-Dihydroxy-L-valine"	C5 H11 N O4	149.06939	299.14607	5.082	11515106.23
"N,N-dimethyl-9H-purin-6-amine"	C7 H9 N5	163.08574	164.09302	3.955	1361718728
"N,N-Dimethyl-N-phenylurea"	C9 H12 N2 O	164.09493	165.1022	3.766	1297702.192
"N-[2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)vinyl]-N,N-dimethylamine"	C9 H14 N4 O2	189.598305	190.6056	3.69	12036039.74
"N-[2-(3,4-Dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide"	C18 H21 N O5	331.1414	332.14885	0.695	10017047.9
N5-Hydroxy-L-ornithine	C5 H12 N2 O3	148.0847	171.07394	5.986	1623461.636
N6-(5-Oxo-D-isoleucyl)-L-lysine	C12 H23 N3 O4	273.1685	274.17588	3.763	2054981.914
"N6,N6-Dimethyllysine"	C8 H18 N2 O2	174.13677	175.14405	8.071	152217000.7
"N1-(3-Pyridylmethyl)-3-(3,4-dichlorophenyl)acrylamide"	C15 H12 Cl2 N2 O	306.03632	307.04359	4.276	24727392.43
N1-(4-methylidene-3-thia-1-azaspiro[4.5]dec-2-yliden)-2-chloroaniline	C15 H17 Cl N2 S	292.07669	293.08396	6.679	4582834.103
N1-Acetyl-5-methoxykynuramine	C12 H16 N2 O3	236.1159	237.12318	5.263	7612401.421
N1-Acetylspermidine	C9 H21 N3 O	187.16839	188.17567	7.512	13999677.99
N2-(D-1-Carboxyethyl)-L-lysine	C9 H18 N2 O4	218.126516	229.935414	3.71	27654171.3
N2-Acetyl-L-aminoadipate	C8 H13 N O5	203.07928	204.08661	3.606	28874202.06
"N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine"	C8 H15 N3 S	185.09522	186.1025	2.254	8565331.655
N2-Succinyl-L-arginine	C10 H18 N4 O5	274.12738	275.13466	7.398	11146473.51
N3-(2-morpholinophenyl)-2-oxo-2H-chromene-3-carboxamide	C20 H18 N2 O4	350.12364	351.13092	4.785	2116753.35
"N3,N4-Dimethyl-L-arginine"	C8 H18 N4 O2	202.1429	203.15018	7.468	188529372.6
N5-(L-1-Carboxyethyl)-L-ornithine	C8 H16 N2 O4	204.110905	216.10913	3.914	5278560.603
N5-Ethyl-L-glutamine	C7 H14 N2 O3	174.1004233	175.1077067	3.789	15857413.67
"N6,N6,N6-Trimethyl-L-lysine"	C9 H20 N2 O2	188.15238	189.15966	8.616	103394464.6
NAB	C10 H13 N3 O	191.10575	192.11302	3.878	25574093.7
N-Acetyl-beta-D-glucosaminylamine	C8 H16 N2 O5	220.10579	221.11306	6.82	15348488.59
N-Acetyl-D-galactosamine	C8 H15 N O6	221.08982	244.07901	5.259	55510678.69
N-Acetyl-D-quinovosamine	C8 H15 N O5	205.09484	247.12865	6.431	12797605.02
N-Acetylglutamine	C7 H12 N2 O4	188.079675	248.607085	7.066	4982887.194
N-Acetylhistamine	C7 H11 N3 O	153.09011	154.09737	4.361	13598153.2
N-Acetyl-L-citrulline	C8 H15 N3 O4	217.10616	218.11344	7.087	9580065.671
N-Acetyl-L-glutamate5-semialdehyde	C7 H11 N O4	173.06868	191.1025	6.52	17490679.72
N-Acetyl-L-histidine	C8 H11 N3 O3	197.0799	198.087175	6.313	8052583628
N-Acetyl-L-methionine	C7 H13 N O3 S	191.06151	192.06878	2.046	34173576.61
N-Acetyl-L-phenylalanine	C11 H13 N O3	207.08935	208.09663	0.696	4563284450
N-Acetylneuraminic acid	C11 H19 N O9	316.4330733	317.4402267	7.615	45204593.39
N-Acetylornithine	C7 H14 N2 O3	174.10039	175.10767	6.438	207476358.3
N-Amidino-L-aspartate	C5 H9 N3 O4	175.05925	176.06653	7.492	24792937.69
Naphthalen-2-amine	C10 H9 N	143.07348	144.08076	4.564	5607746.953
N-Butyryl-L-homoserinelactone	C8 H13 N O3	171.089415	172.09669	0.921	5697680.322
Neopterin	C9 H11 N5 O4	253.08087	276.0701	5.09	144682947.5
Neuraminicacid	C9 H17 N O8	267.09658	268.10386	4.974	6010924.368
N-glycoloyl-D-mannosaminolactone	C8 H13 N O7	235.07034	236.07762	3.576	6689741.888
n-Hexanamide	C6 H13 N O	115.0999367	116.1072167	3.391	291287202.1
Nicotianamine	C12 H21 N3 O6	303.14271	304.14998	7.45	14627199.55
Nicotinamide	C6 H6 N2 O	122.048115	123.05539	0.96	4641059166
Nicotinamide adenine dinucleotide (NAD+)	C21 H27 N7 O14 P2	663.1087	664.11601	7.973	17248666.17
Nipradilol	C15 H22 N2 O6	326.14871	327.15596	3.216	4385158.78
Nitrosoheptamethyleneimine	C7 H14 N2 O	142.11061	143.11788	4.052	14766735.9
N-Methylhistamine	C6 H11 N3	119.4199067	120.4272367	6.157	213908499.8
N-Methylphenylethanolamine	C9 H13 N O	151.09962	152.10689	2.166	6740018.014
N-Methylpyridinium	C6 H7 N	93.05782	228.1494	3.762	6299631.376
N-Methylpyrrolidone	C5 H9 N O	99.06853	117.10245	5.18	52664283.19
N-NITROSOMETHYLVINYLAMINE	C3 H6 N2 O	86.04796	214.12969	5.575	1573827.449
NNN	C9 H11 N3 O	177.0901	178.09747	3.746	3207424.893
Norepinephrine(Noradrenaline)	C8 H11 N O3	169.07379	170.08106	5.119	21862047.79
norhaman	C11 H8 N2	168.06865	169.07593	1.491	14877987.79
NP-003469	C16 H10 O7	296.02707	297.03435	7.51	3517993.94
NP-008563	C16 H28 O4	266.18783	267.19511	0.802	555437429
NP-008993	C18 H34 O4	296.23483	297.24211	0.838	56349701.25
NP-012972	C14 H24 O3	240.17233	241.1796	0.758	344632993
NP-015114	C11 H19 N O6	185.584105	262.12824	6.531	69736345.24
NP-015145	C14 H13 N O2	249.07236	250.07964	6.056	25285889.27
NP-020240	C14 H20 O3	237.60815	259.128695	6.089	8166887.652
NP-020418	C15 H28 O3	206.16686	207.17416	0.828	67919830.34
NP-021844	C12 H24 O5	270.14378	271.15106	6.118	14196468.95
N-Phenylacetyl pyroglutamic acid	C14 H15 N O3	245.10495	278.13843	0.712	233113109.8
N-Propionylmethionine	C8 H15 N O3 S	205.07793	206.08521	7.515	1069555.725
n-Ribosylhistidine	C11 H17 N3 O6	287.11157	288.11876	7.467	565573.0261
N-Ribosylnicotinamide	C11 H14 N2 O5	254.09009	255.09736	5.538	322903937.3
N-Tridecanoylglycine	C15 H29 N O3	271.21428	272.22157	0.754	19862512.35
O-heptanoylcarnitine	C14 H27 N O4	273.19367	274.20094	3.723	3052373.632
ON1225000	C8 H12 O4	172.07352	173.0808	0.9	43873174.16
Onapristone	C29 H39 N O3	449.29081	450.29811	5.19	10604240.83
O-propenoyl-D-carnitine	C10 H17 N O4	215.11561	248.1491	5.95	175464429.2
Ornithine	C5 H12 N2 O2	123.576795	116.07085	8.002	176905606
Orthophosphate	H3 O4 P	97.97728	98.98459	7.729	29934486.04
Ovothiol A	C7 H11 N3 O2 S	201.057065	202.064345	6.908	1294023087
Oxibendazole	C12 H15 N3 O3	249.11077	250.11804	0.658	122890876.5
Pantetheine	C11 H22 N2 O4 S	278.12969	279.13695	0.951	37599077.36
Pantothenicacid(VitaminB5)	C9 H17 N O5	219.11052	220.117795	2.392	1887098143
PEG n10	C20 H42 O11	475.2988	476.30608	1.014	607693408
PEG n11	C22 H46 O12	519.32499	520.332265	1.028	508889860.1
PEG n12	C24 H50 O13	563.35119	564.35847	1.036	447218047.7
PEG n13	C26 H54 O14	607.37731	608.38459	1.078	253206650.8
PEG n6	C12 H26 O7	282.1675333	288.85032	0.975	2365592346
PEG n7	C14 H30 O8	326.19371	344.22754	0.983	767738974.5
PEG-4	C8 H18 O5	194.11532	195.12258	0.967	828838559.8
phe-gln	C14 H19 N3 O4	293.13728	294.14455	6.749	1415318.879
Phenacetin	C10 H13 N O2	147.06833	148.07561	3.668	566323.6747
Phenazone	C11 H12 N2 O	188.09488	189.10215	3.74	3598552.275
Pheneturide	C11 H14 N2 O2	206.10544	207.112725	3.659	14106140.35
Phenylacetaldehyde	C8 H8 O	120.05765	121.06496	3.627	7714219.4
Phloionolic acid	C18 H36 O5	332.25582	333.26309	0.858	30601590.42
Phosphonoacetaldehyde	C2 H5 O4 P	123.99238	124.99965	7.323	15902867.5
Pilocarpine	C11 H16 N2 O2	208.12105	217.641595	3.945	22344238.41
Piperidine	C5 H11 N	85.08942	118.12285	3.774	403982135.5
Piperonylonitrile	C8 H5 N O2	147.03194	148.03922	0.696	45797318.13
Pirbuterol	C12 H20 N2 O3	240.14719	241.15447	6.03	88673776.92
Pirimicarb	C11 H18 N4 O2	238.14246	239.14989	5.487	766581.5844
PKF118-310	C7 H7 N5 O2	193.05994	194.06721	3.608	6648552.634
PLK	C17 H32 N4 O4	356.2421	179.12835	8.562	85835591.71
Precocene II	C13 H16 O3	220.10981	221.11706	0.93	8192076.89
Primidolol	C17 H23 N3 O4	333.16845	334.17573	5.215	30530650.67
prinoxodan	C13 H14 N4 O2	258.11148	259.11875	3.408	272260582.8
procainamide	C13 H21 N3 O	235.16821	274.13136	5.537	4025015.78
Proclavaminicacid	C8 H14 N2 O4	202.09522	203.1025	5.016	8850797.68
Prolinamide	C5 H10 N2 O	105.56623	155.0998	5.477	12120329.16
Propionylcarnitine	C10 H19 N O4	217.13133	218.13858	5.335	155993630
Propofol	C12 H18 O	178.1357	179.143	4.804	1192779.695
Pro-Pro	C10 H16 N2 O3	212.11595	213.12323	6.706	21377361.5
Pseudouridine	C9 H12 N2 O6	244.0693	262.10308	7.391	7003382.049
Putrescine	C4 H12 N2	79.58739	72.081465	7.659	50623303.47
PV8	C17 H25 N O	194.392045	260.196655	8.121	26873604.25
Pyridinoline	C18 H28 N4 O8	428.19046	429.19774	7.482	270794.9811
Pyridoxal	C8 H9 N O3	167.05724	398.12894	7.399	1254019.091
Pyridoxamine	C8 H12 N2 O2	168.08981	169.09709	7.133	55324559.48
Pyrimidine	C4 H4 N2	80.037565	122.07136	1.21	165982210.8
Pyrrole	C4 H5 N	67.04245	109.07624	6.11	47380282.76
Queuine	C12 H15 N5 O3	277.11725	278.12455	5.68	35117013.37
"quinoxaline-2,3-dithiol"	C8 H6 N2 S2	193.9956	195.0029	7.047	28589524.58
Rilmenidine	C10 H16 N2 O	180.12617	181.13344	3.438	12572888.33
Rishitin	C14 H22 O2	222.16174	223.16902	0.832	123810583
Ro 20-1724	C15 H22 N2 O3	278.16278	279.17006	4.072	14569099.32
robustine	C12 H9 N O3	215.05802	248.0915	0.703	17630147.23
S-(2-Methylbutanoyl)-dihydrolipoamide	C13 H25 N O2 S2	291.13283	292.14011	4.817	9810301.492
S-Acetylthioethanolamine	C4 H9 N O S	119.04079	198.06204	5.109	4861219.395
S-Adenosylhomocysteine	C14 H20 N6 O5 S	384.12122	385.1285	6.652	39058691.67
S-Adenosylmethionine	C15 H22 N6 O5 S	398.136945	399.144215	8.773	75661172.71
Salsolinol	C10 H13 N O2	179.09452	180.10179	1.714	59848776.43
S-Aminoethyl-L-cysteine	C5 H12 N2 O2 S	164.06193	187.05116	6.089	3275605.341
Secnidazole	C7 H11 N3 O3	185.07997	186.08729	6.998	6153881.687
Secogalioside	C17 H24 O12	420.12662	421.13393	4.109	7959325.115
Selsun	S Se	111.888715	112.895985	5.322	4907762.637
Sepiapterin	C9 H11 N5 O3	237.08596	238.09326	3.595	10173051.65
ser-arg	C9 H19 N5 O4	261.14346	262.15074	8.301	7333436.568
ser-gln	C8 H15 N3 O5	233.10097	234.108275	6	14254167.15
Serotonin	C10 H12 N2 O	176.09492	177.1022	3.655	19051578.62
Ser-Ser	C6 H12 N2 O5	192.07456	193.08188	7.404	17950958.39
S-Methyl-L-Cysteine-S-oxide	C4 H9 N O3 S	151.03075	152.03803	4.938	992939.5818
sn-glycero-3-Phosphocholine	C8 H20 N O6 P	257.1026133	258.1098933	7.137	4607349632
sn-glycero-3-Phosphoethanolamine	C5 H14 N O6 P	215.05574	216.06307	6.861	86797350.68
S-OXY CYSTEINE	C3 H7 N O3 S	137.01462	138.02189	4.625	12987523.32
Spermic acid	C10 H20 N2 O4	232.14214	233.14943	3.663	9085795.294
spinacine	C7 H9 N3 O2	167.06928	335.14578	7.49	541047.677
Stachydrine	C7 H13 N O2	143.0945767	157.9528367	5.09	283555191.9
Subaphyllin	C14 H20 N2 O3	264.14716	265.15443	4.505	7135620.77
Sulcatone	C8 H14 O	126.10467	127.11182	0.832	7311187.072
Sumatriptan	C14 H21 N3 O2 S	295.13511	296.14238	3.799	2494244.895
Taurine	C2 H7 N O3 S	125.01476	126.022055	4.526	1680560467
Tauropine	C5 H11 N O5 S	197.03572	198.043	4.576	43053286.88
Tetrahydropteridine	C6 H8 N4	136.07486	154.10867	3.93	1734295.947
Tetramethylene sulfoxide	C4 H8 O S	104.02995	105.03722	0.858	48704480.87
tetridamine	C9 H15 N3	165.12667	166.13377	5.128	374058.2822
Thiamine	C12 H16 N4 O S	264.10415	265.11143	5.312	8457595981
thr-arg	C10 H21 N5 O4	275.15913	276.1664	8.076	8044080.171
Threonine	C4 H9 N O3	119.058425	120.065705	3.368	679889456.1
Threonylglutamine	C9 H17 N3 O5	247.116685	239.610685	6.835	19281293.99
Threonylserine	C7 H14 N2 O5	206.09018	207.09746	5.028	1381925.352
THTA	C6 H10 O2 S	146.04003	164.07385	2.376	58315027.83
Tiglylcarnitine	C12 H21 N O4	243.14689	244.15417	0.933	20950227.87
tolfamide	C8 H12 N3 O2 P	213.0659	214.07318	1.939	22561433.16
Tolperisone	C16 H23 N O	183.880335	184.887715	8.238	26540412.19
tranexamic acid	C8 H15 N O2	157.11025	158.11753	5.433	22197626.08
trans-3-Indoleacrylic acid	C11 H9 N O2	176.07107	185.59163	4.564	1782831741
Trigonelline	C7 H7 N O2	137.04762	138.0549	4.656	2552885220
Tris(hydroxymethyl)aminomethane	C4 H11 N O3	121.07401	122.0813	5.909	4239384431
Troxacitabine	C8 H11 N3 O4	213.07483	214.08208	6.037	359622.222
UDP-D-galacturonate	C15 H22 N2 O18 P2	580.03386	603.02305	8.966	1394168.937
UDP-N-acetylglucosamine	C17 H27 N3 O17 P2	607.08112	608.08839	8.018	6734826.585
UF7990000	C6 H10 O4 S	178.02989	179.03721	4.805	499435.7057
"Uracil - C13,N15"	C3 [13]C H4 [15]N2 O2	115.02493	116.03221	1.484	64537951.07
Urocanic acid	C6 H6 N2 O2	83.01887	139.05012	2.376	2852201291
US4550000	C6 H7 N3 O	137.05888	138.066165	0.912	54783820.47
UV9702000	C8 H12 N4	164.10615	197.13963	5.153	1219683.071
Valerophenone;1-phenylpentan-1-one	C11 H14 O	162.10438	163.11171	0.772	13298490.51
Val-lys	C11 H23 N3 O3	245.17377	246.18104	7.786	2820794.438
Val-Met	C10 H20 N2 O3 S	248.11932	249.12659	5.077	4989913.484
valpromide	C8 H17 N O	143.13096	144.13824	3.487	18599867.24
Valylglutamine	C10 H19 N3 O4	245.13737	246.14466	6.477	18901631.03
Vinylbital	C11 H16 N2 O3	224.11595	208.09668	0.696	4563284450
Voglibose	C10 H21 N O7	267.13294	268.14022	7.001	2448870.985
WS1228A	C11 H17 N3 O	207.13707	208.14434	5.073	1751401.852
Xanthine	C5 H4 N4 O2	152.03339	158.7946725	3.404	306876232.6
Xanthopterin	C6 H5 N5 O2	179.0442	180.051475	3.653	252455854.3
Xanthosine	C10 H12 N4 O6	284.07545	285.08275	3.84	5691137.5
XJ5104000	C6 H7 N S	125.02996	126.03729	0.813	9573697.416
Zalcitabine	C9 H13 N3 O3	211.0955	212.102775	6.143	10581511658
Zearalenone	C18 H22 O5	318.14654	319.15388	5.019	357320.2482
Zonisamide	C8 H8 N2 O3 S	212.02546	235.01467	0.627	1406905.779
?-Lactose	C12 H22 O11	359.142355	360.14963	6.506	47807757.89
?-Lapachone	C15 H14 O3	242.0919	243.09918	5.422	5236711.026
?-L-Glutamyl-L-glutamic acid	C10 H16 N2 O7	276.09558	277.10284	7.257	7727157.803
EDDA	C6 H12 N2 O4	176.07969	177.08696	7.028	6287933.552