Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003085)

(Analysis AN005044)

Metabolite	Structure	F1	F2	F3
C28 H56 N3 O5 P	ME802609	0.32	2.41	0.02
C35 H61 N O2 P2	ME802621	0.25	2.49	0.02
C38 H67 N5 O8	ME802624	0.26	2.47	0.03
C37 H65 N O3 P2	ME802623	0.22	2.52	0.02
C39 H75 N O13	ME802627	0.22	2.49	0.05
C39 H67 N O6 S	ME802626	0.41	2.23	0.15
"3^-Deoxy-3^-{(Z)-[(2E)-3-(4-{[6-O-(2,6-dideoxy-2-methyl-3,4-di-O-methyl-beta-L-gulopyranosyl)-beta-D-arabino-hexofuranosyl-5-ulose]oxy}-3-hydroxyphenyl)-1-hydroxy-2-methyl-2-propen-1-ylidene]amino}-N,N-dimethyladenosine"	ME802320	0.53	2.18	0.06
C26 H52 N3 O4 P	ME802604	0.47	2.26	0.03
"N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine"	ME803082	0.75	1.01	1.32
C7 H12 N4	ME802713	0.86	1.14	1.00
C10 H16 N4 O	ME802406	0.75	1.22	1.04
C8 H10 N4	ME802747	0.76	1.21	1.05
"2,6-Diamino-4-methyleneheptanedioic acid (tail)"	ME802306	1.63	1.07	0.07
C8 H24 N7 P S2	ME802782	1.66	1.05	0.05
Ulodesine	ME803194	1.65	1.06	0.06
C15 H24 N P3	ME802536	1.66	0.98	0.15
C9 H11 Cl N5 O4 P	ME802789	1.66	0.98	0.15
Butabarbital	ME802387	1.63	1.02	0.13
C8 H5 N3	ME802784	1.67	1.02	0.09
C11 H23 O2 P S	ME802449	1.65	1.02	0.11
C32 H22 N7 O13 P3	ME802618	1.66	1.00	0.12
C6 H7 Cl N5 P	ME802699	1.72	0.94	0.12
C10 H12 O2 S2	ME802396	1.77	0.97	0.01
C15 H16 N8 O S	ME802530	1.78	0.95	0.02
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate	ME802249	1.78	0.93	0.05
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (1)	ME802325	1.78	0.93	0.06
C9 H18 N4 O3	ME802809	1.81	0.92	0.03
MFCD00036904	ME802956	1.80	0.93	0.02
DL-Atenolol	ME802865	1.74	0.95	0.08
MW_493.19609@RT_4.626	ME803055	1.74	0.97	0.06
MW_543.33299@RT_1.865	ME803059	1.73	0.98	0.04
Alpha-Lipoic Acid_unc	ME802376	1.71	1.04	0.01
C14 H19 N7 O3	ME802515	1.74	1.00	0.02
C8 H13 Cl2 N O6	ME802753	1.70	1.02	0.04
cytidine (2)	ME802840	1.71	1.00	0.06
MW_567.33266@RT_1.833	ME803060	1.76	0.84	0.20
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (2)"	ME802261	1.67	0.91	0.23
2-Hydroxymethylclavam	ME802294	1.61	0.99	0.20
C7 H21 Br N4 O P2	ME802732	2.14	0.53	0.10
C6 H15 Br Cl N6 P3	ME802678	1.85	0.81	0.12
Creatine	ME802834	1.85	0.80	0.12
2^-Hydroxygenistein	ME802309	1.88	0.83	0.06
C8 H16 N4 O2	ME802765	1.93	0.82	0.01
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine	ME802277	1.91	0.82	0.03
C7 H14 N4 O	ME802718	1.91	0.83	0.01
PC	ME803129	1.92	0.79	0.06
Palmitoyl sphingomyelin	ME803126	1.92	0.76	0.09
"PC(20:1(11Z)/18:3(9Z,12Z,15Z))"	ME803130	1.92	0.77	0.09
C12 H23 N5 O2	ME802475	1.96	0.74	0.07
C7 H12 N4 O2	ME802714	1.97	0.75	0.03
C55 H79 N O5	ME802667	1.99	0.62	0.18
Hexamethylenetetramine	ME802913	2.10	0.64	0.01
Samandarin	ME803169	2.04	0.66	0.07
C6 H18 N10 O3 S	ME802687	2.02	0.70	0.04
MW_519.33305@RT_1.876	ME803057	2.00	0.69	0.07
MW_805.56206@RT_1.712	ME803063	2.01	0.69	0.07
C23 H49 N7 S2	ME802598	0.84	1.82	0.11
C27 H41 N O4	ME802606	0.88	1.84	0.04
C4 H14 N3 O4 P	ME802630	0.89	1.84	0.04
C20 H34 N2 O7 S	ME802583	0.87	1.86	0.03
Palustrine	ME803127	0.86	1.85	0.05
C5 H13 N10 O5 P	ME802649	0.97	1.70	0.12
Proacaciberin	ME803154	0.98	1.70	0.09
C12 H36 N10 O7 P2 S	ME802484	0.99	1.73	0.04
C21 H39 N O4	ME802590	0.99	1.71	0.06
MW_248.06443@RT_4.053	ME803001	0.99	1.72	0.05
C23 H43 N O5	ME802597	1.01	1.70	0.05
C12 H31 N3 O8 P2	ME802483	1.03	1.68	0.05
MW_584.26375@RT_1.956	ME803061	1.03	1.68	0.06
C8 H25 Br N8 O3	ME802783	0.92	1.77	0.07
C6 H9 N O4 S	ME802701	0.97	1.77	0.01
MW_234.15798@RT_5.951	ME802998	0.98	1.77	0.00
C16 H39 N8 O2 P	ME802555	0.87	1.61	0.37
C24 H52 P2 S	ME802599	0.83	1.58	0.45
C5 H17 N6 O7 P	ME802658	0.94	1.69	0.16
MW_323.22076@RT_1.977	ME803031	0.91	1.69	0.20
C6 H20 N8 O2 S3	ME802693	0.94	1.65	0.22
Luciduline	ME802944	0.98	1.61	0.22
C17 H36 N2 O2	ME802567	0.94	1.58	0.30
C45 H75 N5 O3 P2	ME802641	0.85	1.67	0.29
C22 H56 N9 O3 P	ME802594	0.59	1.91	0.33
C3 H6 N3 P	ME802615	0.65	2.08	0.03
C38 H73 N O13	ME802625	0.63	2.00	0.16
MW_729.53081@RT_1.720	ME803062	0.64	2.01	0.13
MW_398.24318@RT_1.731	ME803044	0.73	1.88	0.18
C35 H62 N3 O2 P S	ME802622	0.76	1.94	0.07
C10 H8 N3 O3 P	ME802423	0.76	1.92	0.09
MW_531.37766@RT_1.726	ME803058	0.78	1.92	0.08
C25 H47 N O6	ME802601	0.73	1.99	0.04
C35 H53 N5 S	ME802620	0.70	2.00	0.07
C15 H25 P S	ME802537	1.48	1.02	0.34
C7 H27 N10 O4 P3	ME802739	1.49	0.94	0.43
C9 H19 Cl N10 O4	ME802811	1.43	1.01	0.42
C15 H11 N7 O	ME802528	1.17	1.45	0.18
N-acetyllysine	ME803079	1.16	1.47	0.16
N-Nitrosoproline	ME803087	1.17	1.47	0.15
C6 H5 N O5 (1)	ME802696	1.22	1.44	0.12
Glutamyl-alanine	ME802895	1.24	1.42	0.13
serine	ME803170	1.23	1.43	0.13
6-Methylnicotinamide	ME802350	1.19	1.44	0.15
Veronal (2)	ME803199	1.21	1.45	0.13
"2,3,4,9-Tetrahydro-1H-_-carboline-3-carboxylic acid"	ME802296	1.21	1.44	0.14
MW_248.10085@RT_8.016 (2)	ME803005	1.20	1.45	0.14
C16 H21 N9 O5 S2	ME802545	1.20	1.45	0.12
C13 H38 N9 P	ME802509	1.19	1.46	0.13
MW_168.12646@RT_2.542	ME802973	1.20	1.46	0.13
C20 H29 N O3 P2	ME802582	1.29	1.44	0.02
MW_203.12715@RT_9.480	ME802985	1.29	1.45	0.02
MW_202.04554@RT_10.888	ME802984	1.28	1.44	0.03
"6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol"	ME802349	1.28	1.45	0.02
MW_237.03086@RT_11.836	ME802999	1.28	1.45	0.02
Acetylcarnitine	ME802362	1.28	1.45	0.03
C15 H26 N P S	ME802538	1.28	1.45	0.03
Pipecolinic acid degenate	ME803139	1.29	1.46	0.01
lysine	ME802945	1.28	1.46	0.00
C13 H16 N8 S2	ME802492	1.28	1.46	0.01
C6 H4 N2 O3	ME802695	1.28	1.46	0.01
MW_174.13701@RT_11.699	ME802976	1.28	1.47	0.00
MW_248.13723@RT_10.001 (2)	ME803008	1.28	1.47	0.01
"DL-2,6-Diaminopimelic acid"	ME802864	1.27	1.48	0.01
MW_303.15422@RT_11.640	ME803025	1.27	1.47	0.00
YV8195000	ME803209	1.27	1.47	0.01
Tilarginine	ME803188	1.27	1.47	0.01
2-formylphenylformamide	ME802292	1.27	1.47	0.01
C7 H7 N5 O3	ME802741	1.27	1.47	0.01
MW_196.04854@RT_2.020	ME802982	1.25	1.48	0.03
Olaquindox [BAN:INN]	ME803118	1.27	1.47	0.02
C10 H17 N3 O7	ME802411	1.26	1.47	0.03
C17 H21 N4 O4 P	ME802560	1.26	1.47	0.03
C4 H15 N10 P	ME802632	1.26	1.47	0.02
Nopaline	ME803112	1.26	1.47	0.02
C12 H29 N5 O4 P2	ME802481	1.25	1.47	0.04
histidine	ME802914	1.25	1.46	0.05
4-Hydroxyphenylacetylglycine	ME802333	1.25	1.46	0.05
coformycin	ME802829	1.25	1.46	0.05
"2,3,6-Pyridinetriol (1)"	ME802297	1.25	1.45	0.07
"2,4-Dinitrotoluene"	ME802303	1.25	1.45	0.06
C6 H10 N2 O6 (1)	ME802670	1.27	1.44	0.05
MW_248.10026@RT_9.781 (2)	ME803003	1.27	1.44	0.05
MFCD01318772	ME802960	1.26	1.44	0.06
S-Adenosyl-L-Homocysteine	ME803165	1.26	1.44	0.06
C12 H30 N9 P3 S	ME802482	1.26	1.45	0.06
C10 H17 N3 O4 (3)	ME802410	1.26	1.45	0.05
Hopantenic acid (1)	ME802919	1.26	1.45	0.05
C6 H10 N2 O (1)	ME802668	1.27	1.42	0.09
DIAMINOPIMELATE	ME802857	1.25	1.43	0.10
C22 H21 N O2 S	ME802592	1.23	1.47	0.07
C14 H40 N9 P	ME802527	1.23	1.45	0.10
C11 H22 O5	ME802446	1.24	1.46	0.08
Nudifloramide	ME803116	1.24	1.45	0.08
2-Amino-4-methylpyrimidine	ME802289	1.25	1.44	0.08
C17 H28 N2 O4	ME802564	1.24	1.44	0.09
C9 H9 N3 O4	ME802820	1.20	1.50	0.06
MW_377.14332@RT_11.076	ME803041	1.20	1.51	0.06
C14 H29 N7 O10 S	ME802525	1.20	1.51	0.06
C21 H31 N O13	ME802587	1.20	1.51	0.06
MW_102.04705@RT_4.869	ME802965	1.18	1.53	0.06
MW_119.07362@RT_4.865	ME802967	1.18	1.51	0.07
phenylalanine	ME803132	1.18	1.52	0.07
MW_234.08527@RT_10.478	ME802997	1.20	1.48	0.10
"2,4-Diamino-6-nitrotoluene (2)"	ME802302	1.16	1.50	0.13
dimethylformamide	ME802862	1.17	1.51	0.09
MFCD00127891 (1)	ME802958	1.17	1.50	0.10
C7 H21 N10 O2 P3	ME802733	1.22	1.50	0.05
Formiminoglutamic Acid	ME802880	1.23	1.49	0.04
C7 H19 N2 O2 P3	ME802729	1.23	1.50	0.04
"Norspermidine-2,3-dihydroxybenzoate"	ME803113	1.23	1.50	0.03
C21 H34 N3 O5 P S	ME802588	1.24	1.51	0.01
Isosorbide 5-nitrate	ME802933	1.24	1.51	0.01
MW_192.14765@RT_5.742	ME802981	1.24	1.51	0.00
carnitine	ME802823	1.24	1.51	0.00
gamma-Glu-gln	ME802886	1.24	1.51	0.00
argininosuccinate	ME802381	1.25	1.50	0.00
L-Ethionine	ME802937	1.24	1.50	0.00
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)"	ME802300	1.25	1.49	0.01
MW_297.04530@RT_10.230	ME803021	1.24	1.49	0.02
C5 Carnitines	ME802643	1.24	1.50	0.02
propionylcarnitine	ME803161	1.24	1.50	0.01
DEOXYCARNITINE	ME802852	1.24	1.50	0.01
MW_301.11732@RT_5.003	ME803024	1.24	1.50	0.01
MW_216.06114@RT_6.638	ME802988	1.23	1.51	0.02
3-METHYL-L-HISTIDINE	ME802315	1.23	1.51	0.02
C12 H28 N8 O4	ME802480	1.23	1.51	0.02
Cysteine-glutathione disulfide	ME802837	1.23	1.51	0.01
N~2~-Acetyl-L-ornithine	ME803098	1.23	1.51	0.01
MW_260.13721@RT_6.892	ME803013	1.23	1.52	0.01
C12 H23 N O5	ME802472	1.22	1.52	0.02
MFCD00215933	ME802959	1.22	1.52	0.01
proline (1)	ME803156	1.22	1.52	0.01
citrate	ME802825	1.22	1.51	0.03
MW_404.15447@RT_11.236	ME803045	1.21	1.52	0.02
Sakuranin	ME803168	1.17	1.55	0.04
C5 H13 N10 O2 P S2	ME802647	1.19	1.54	0.04
Pipecolinic acid (tail) (1)	ME803137	1.18	1.54	0.04
threonine	ME803179	1.18	1.54	0.04
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658)	ME802874	1.22	1.53	0.00
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667)	ME802873	1.21	1.54	0.00
MW_248.13723@RT_10.001 (1)	ME803007	1.21	1.53	0.00
adrenaline (1)	ME802363	1.20	1.54	0.01
MW_275.13687@RT_8.237	ME803016	1.20	1.54	0.01
N6-METHYLLYSINE (2)	ME803101	1.20	1.54	0.02
betaine	ME802386	1.20	1.54	0.02
C14 H28 N4 O S2	ME802524	1.20	1.54	0.02
C10 H20 N9 O2 P S	ME802415	1.19	1.55	0.01
GUANIDINOSUCCINATE	ME802905	1.19	1.55	0.01
C19 H29 N3 O6 S	ME802577	1.18	1.56	0.02
MW_449.13409@RT_4.634	ME803050	1.18	1.56	0.01
C28 H55 N P2	ME802608	1.07	1.55	0.17
D-(+)-Pyroglutamic Acid (2)	ME802846	1.07	1.54	0.19
Hopantenic acid (2)	ME802920	1.13	1.48	0.20
C6 H17 N6 O7 P	ME802686	1.10	1.50	0.20
N-Glycosyl-L-asparagine	ME803085	1.10	1.50	0.20
1-Piperideine	ME802279	1.15	1.53	0.09
C4 H15 N4 O P	ME802633	1.13	1.55	0.09
C49 H58 O	ME802642	1.12	1.55	0.11
N-Benzylformamide	ME803081	1.11	1.55	0.12
tyrosine	ME803193	1.10	1.56	0.12
Coumarin	ME802831	1.11	1.56	0.11
Coumarone	ME802832	1.11	1.56	0.11
2-Hydroxycinnamic acid	ME802293	1.11	1.54	0.13
4-Hydroxybenzaldehyde	ME802332	1.11	1.53	0.15
C6 H16 N9 O2 P	ME802683	1.04	1.63	0.11
N-(2-Cyanoethyl)-L-glutamine (2)	ME803066	1.08	1.57	0.14
C11 H10 N10 S2	ME802424	1.07	1.59	0.12
C23 H19 N O S	ME802596	1.05	1.60	0.12
MW_216.09981@RT_1.970	ME802989	1.13	1.58	0.05
C13 H21 N3 O8	ME802495	1.14	1.57	0.05
MW_172.07373@RT_1.972	ME802975	1.15	1.57	0.04
MW_350.15117@RT_8.553	ME803035	1.15	1.57	0.05
N6-METHYLLYSINE (1)	ME803100	1.18	1.57	0.00
leucine	ME802942	1.17	1.57	0.01
cystine	ME802838	1.16	1.58	0.01
"N,N-DIMETHYLARGININE (RT = 11.881)"	ME803092	1.17	1.58	0.00
Fructoselysine	ME802881	1.17	1.58	0.01
guanidinoacetate	ME802904	1.17	1.58	0.01
PANTOTHENATE	ME803128	1.15	1.59	0.00
taurine	ME803175	1.15	1.59	0.00
C7 H15 N7 O S	ME802723	1.15	1.59	0.02
L-dihydroanticapsin	ME802936	1.15	1.59	0.01
MW_331.18574@RT_9.885	ME803033	1.15	1.59	0.01
Aspartame	ME802385	1.14	1.61	0.00
C14 H23 N3 O5	ME802519	1.14	1.60	0.01
Lysine degenerate	ME802946	1.07	1.62	0.08
C9 H17 N3 O4	ME802807	1.09	1.62	0.05
C5 H13 N10 O P	ME802646	1.07	1.63	0.06
HC blue 2 (2)	ME802909	1.08	1.63	0.06
MW_190.13186@RT_12.889	ME802980	1.12	1.63	0.00
C12 H23 N3 O5	ME802474	1.10	1.64	0.02
C9 H15 N3 O6	ME802805	1.10	1.64	0.01
C8 H12 N2 O5 S	ME802752	1.06	1.66	0.05
(+)-Gibberellic acid	ME802245	1.06	1.66	0.04
asparagine	ME802384	1.06	1.68	0.01
methionine	ME802951	1.06	1.69	0.00
THTC	ME803182	1.06	1.69	0.01
C8 H19 N6 O5 P	ME802773	1.08	1.66	0.01
C14 H33 N3 O6 S	ME802526	1.07	1.67	0.01
Piperidine (1)	ME803141	1.07	1.67	0.02
Heterodendrin	ME802912	1.29	1.39	0.10
C14 H19 N3 O6	ME802514	1.29	1.40	0.08
acetylaspartate	ME802360	1.29	1.39	0.08
C16 H34 O4	ME802553	1.29	1.39	0.09
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (3)"	ME802265	1.30	1.37	0.10
C8 H18 N2 O2	ME802770	1.30	1.37	0.10
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (2)"	ME802251	1.31	1.37	0.08
(S)-ACPA (tail) (RT = 2.367) (1)	ME802258	1.31	1.38	0.08
C8 H14 N2 O7 P2	ME802758	1.31	1.37	0.09
MW_248.10085@RT_8.016 (1)	ME803004	1.32	1.37	0.09
4-Methyleneglutamine (2)	ME802337	1.25	1.40	0.13
L-Lysine lactam	ME802938	1.26	1.40	0.11
(_)-Riboflavin	ME802246	1.27	1.40	0.11
C9 H20 O4	ME802813	1.28	1.38	0.12
C4 H16 N7 O4 P	ME802634	1.28	1.39	0.11
fagomine	ME802876	1.28	1.39	0.11
C11 H18 N2 O3 S2 (2)	ME802437	1.35	1.36	0.05
AMPA	ME802379	1.35	1.36	0.05
C10 H15 N3 O7	ME802404	1.35	1.36	0.05
C6 H17 N10 O2 P	ME802684	1.36	1.36	0.05
fructosylglycine (1)	ME802882	1.36	1.36	0.04
glutamine (tail)	ME802894	1.35	1.38	0.04
C26 H22 S	ME802603	1.35	1.37	0.04
MW_394.13506@RT_6.603	ME803043	1.35	1.37	0.04
C8 H18 N2 O3	ME802771	1.36	1.36	0.03
DEOXYCYTIDINE	ME802854	1.36	1.37	0.04
clofibrate	ME802828	1.36	1.37	0.03
Pipecolate	ME803136	1.36	1.37	0.03
Aceglutamide (2)	ME802357	1.36	1.34	0.07
Enobosarm	ME802871	1.36	1.34	0.06
eniluracil	ME802870	1.38	1.33	0.05
arginine	ME802380	1.37	1.35	0.04
Nitrosoguvacoline (RT = 2.722)	ME803111	1.37	1.35	0.04
Pyrazinoic acid	ME803163	1.37	1.34	0.05
C13 H24 N O2 P3	ME802500	1.37	1.34	0.05
Imidazolelactate	ME802930	1.37	1.34	0.05
Cytosine degenerate (RT = 4.142)	ME802842	1.37	1.34	0.04
C11 H19 N3 O4	ME802440	1.38	1.34	0.04
Maculosin	ME802947	1.38	1.34	0.04
GSSG	ME802903	1.41	1.30	0.05
C17 H19 Cl N4 O	ME802558	1.39	1.32	0.05
2-Keto-glutaramic acid	ME802295	1.40	1.31	0.05
Mosapride	ME802963	1.40	1.32	0.04
S-Adenosyl-L-methionine	ME803166	1.40	1.35	0.00
guanine	ME802906	1.39	1.36	0.01
MW_255.02291@RT_12.423	ME803010	1.39	1.36	0.01
YR0513000 (1)	ME803206	1.39	1.35	0.01
N-Acetyl-1-aspartylglutamic acid	ME803070	1.39	1.35	0.01
C10 H19 N3 O4	ME802413	1.39	1.35	0.01
MW_296.04943@RT_12.425	ME803019	1.39	1.35	0.01
pentabamate	ME803131	1.39	1.35	0.02
C12 H10 N4 O6	ME802461	1.39	1.35	0.02
C16 H17 N4 O3 P	ME802543	1.39	1.35	0.02
C7 H18 N7 O6 P	ME802727	1.38	1.36	0.02
C7 H5 N3 O	ME802740	1.38	1.35	0.03
hypoxanthine	ME802924	1.38	1.35	0.02
C29 H38 N3 O5 P S	ME802610	1.41	1.34	0.01
Dehydroglycine	ME802849	1.41	1.33	0.02
Muscimol	ME802964	1.41	1.33	0.01
MW_214.00900@RT_12.421	ME802986	1.41	1.33	0.01
C7 H8 N2 O P2 S	ME802742	1.41	1.32	0.03
Prolylleucine	ME803160	1.40	1.33	0.02
"9-(2-Deoxypentofuranosyl)-1,9-dihydro-6H-purin-6-one"	ME802355	1.40	1.33	0.02
C16 H23 O8 P	ME802546	1.40	1.33	0.02
"N,4-Dinitroso-N-methylaniline"	ME803090	1.40	1.33	0.03
phosphoethanolamine	ME803134	1.40	1.33	0.03
phosphocholine	ME803133	1.39	1.33	0.03
C5 H2 N2 O	ME802662	1.39	1.34	0.02
MW_201.11156@RT_6.917	ME802983	1.39	1.34	0.03
1-(sn-glycero-3-phospho)-1D-myo-inositol	ME802271	1.39	1.34	0.03
C9 H18 N8 P2	ME802810	1.39	1.34	0.03
MW_317.19505@RT_10.542	ME803028	1.34	1.39	0.02
GNK	ME802901	1.33	1.40	0.02
Piperidine (2)	ME803142	1.33	1.40	0.02
MFCD00127891 (2)	ME802957	1.33	1.41	0.02
C11 H26 N O7 P	ME802452	1.33	1.41	0.02
C9 H20 N2 O3	ME802812	1.33	1.41	0.02
Hnv	ME802916	1.33	1.41	0.01
MW_225.07499@RT_4.711	ME802991	1.33	1.41	0.01
choline	ME802824	1.34	1.41	0.00
D-(+)-Pyroglutamic Acid (1)	ME802845	1.34	1.41	0.01
glutamine	ME802892	1.34	1.41	0.01
MW_374.10730@RT_11.416	ME803039	1.34	1.40	0.02
Thiamine	ME803176	1.34	1.40	0.01
lentiginosine	ME802941	1.34	1.40	0.01
MW_83.03722@RT_9.319	ME803064	1.34	1.40	0.01
Pregabalin	ME803149	1.36	1.39	0.00
cytidine (1)	ME802839	1.36	1.39	0.00
MW_385.19950@RT_14.698	ME803042	1.36	1.39	0.00
Thiamine RTshift	ME803177	1.35	1.39	0.01
Orotic acid	ME803120	1.35	1.39	0.01
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 6.642)"	ME802299	1.35	1.39	0.01
MW_276.14328@RT_10.113	ME803017	1.35	1.39	0.01
isoleucine	ME802932	1.35	1.40	0.01
"N,N,N-TRIMETHYLLYSINE"	ME803094	1.35	1.40	0.00
Glycerol 3-Phosphate	ME802899	1.35	1.38	0.02
5-Methylcytidine	ME802344	1.36	1.38	0.01
Pro-Hyp (1)	ME803150	1.36	1.38	0.01
alanine	ME802371	1.36	1.38	0.02
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid"	ME803097	1.36	1.38	0.02
MW_486.17144@RT_6.476	ME803053	1.37	1.37	0.00
Pro-Hyp (2)	ME803151	1.37	1.38	0.00
C12 H22 N8 O2 S	ME802471	1.37	1.38	0.00
MW_218.16307@RT_5.460	ME802990	1.37	1.38	0.00
CYTOSINE degenerate (RT = 5.171)	ME802843	1.37	1.37	0.02
cytosine	ME802841	1.37	1.38	0.01
Acetylarginine	ME802359	1.37	1.37	0.01
HC blue 2 (1)	ME802908	1.37	1.37	0.01
Dehydrocycloguanandin	ME802848	1.31	1.44	0.00
acetylcarnitine	ME802361	1.30	1.45	0.00
MW_249.03070@RT_13.154	ME803009	1.30	1.45	0.01
Butyrylcarnitine	ME802388	1.32	1.43	0.01
(.+/-.)-1-Amino-2-propanol	ME802244	1.32	1.43	0.00
MW_357.19331@RT_14.070	ME803036	1.32	1.43	0.00
Ala-Leu (1)	ME802369	1.32	1.42	0.01
MW_170.03291@RT_2.283	ME802974	1.33	1.42	0.00
Golotimod	ME802902	1.33	1.42	0.01
MW_184.04857@RT_2.279	ME802979	1.33	1.42	0.01
MW_303.17938@RT_10.309	ME803026	1.30	1.44	0.02
C25 H29 N O6 P2	ME802600	1.30	1.43	0.03
C8 H22 N4 O4 P2	ME802781	1.30	1.43	0.02
MW_412.13438@RT_6.720	ME803047	1.31	1.42	0.03
C13 H22 N P S	ME802497	1.31	1.42	0.02
C12 H23 N2 O2 P S3	ME802473	1.31	1.42	0.02
C10 H15 N3 O6	ME802403	1.31	1.42	0.02
C10 H19 N3 O5	ME802414	1.31	1.42	0.02
1-METHYL-L-HISTIDINE	ME802273	1.31	1.43	0.01
Ala-Leu (2)	ME802370	1.31	1.43	0.02
MW_138.00668@RT_2.282	ME802969	1.31	1.43	0.02
4-(1-Methyl-2-pyrrolidinyl)-3-oxobutanoic acid	ME802323	1.33	1.37	0.07
Prolylglycine	ME803159	1.33	1.38	0.06
"1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione"	ME802278	1.32	1.38	0.06
C12 H8 N6 O2	ME802485	1.32	1.38	0.07
C16 H27 N O12	ME802548	1.33	1.39	0.04
thymine glycol	ME803187	1.32	1.39	0.05
C7 H21 N6 O P	ME802735	1.31	1.39	0.07
C8 H11 N5 O5 S3	ME802751	1.31	1.39	0.06
MW_310.18897@RT_1.849	ME803027	1.31	1.39	0.06
C17 H36 O4	ME802568	1.31	1.41	0.05
C11 H33 N10 O2 P S2	ME802459	1.31	1.40	0.05
Pro-Hyp (3)	ME803152	1.31	1.40	0.06
3-Buten-1-amine	ME802313	1.29	1.42	0.06
C5 H14 N9 O P	ME802650	1.29	1.41	0.06
Nitrosoguvacoline (2)	ME803110	1.29	1.41	0.06
afegostat	ME802365	1.28	1.42	0.07
C11 H28 N5 O12 P	ME802454	1.28	1.43	0.06
amobarbital	ME802377	1.31	1.41	0.03
Succinyladenosine	ME803174	1.31	1.41	0.04
Alanyl-L-glutamine	ME802372	1.31	1.41	0.04
D-(+)-Octopine	ME802844	1.31	1.41	0.04
"N,N-dimethylarginine (RT = 13.597)"	ME803093	1.29	1.43	0.04
ALA-GLU (2)	ME802367	1.30	1.42	0.04
C6 H5 N O5 (2)	ME802697	1.30	1.42	0.05
C11 H11 N7 O	ME802425	1.41	1.24	0.13
Aceglutamide (3)	ME802358	1.41	1.25	0.12
N(2)-succinyl-L-ornithine	ME803096	1.41	1.25	0.12
hercynine (RT = 6.761)	ME802910	1.43	1.23	0.12
C15 H26 N2 O2	ME802539	1.43	1.22	0.14
C10 H25 N6 O13 P	ME802421	1.42	1.23	0.14
MW_143.10600@RT_15.220	ME802970	1.41	1.23	0.14
3-methylthymine	ME802316	1.38	1.27	0.14
C8 H14 N2 O3 (1)	ME802755	1.38	1.27	0.13
7-Methylguanosine	ME802352	1.37	1.26	0.16
ALA-GLU (1)	ME802366	1.36	1.28	0.14
6-tuliposide A	ME802351	1.37	1.27	0.15
YR0513000 (2)	ME803207	1.36	1.27	0.15
C7 H12 N2 O2	ME802711	1.39	1.25	0.14
Dihydrothymine (2)	ME802859	1.38	1.25	0.15
C7 H10 N2 O2 (4)	ME802710	1.39	1.23	0.17
C9 H25 Cl N6 O3 P2	ME802816	1.39	1.24	0.16
HC Blue 1	ME802907	1.39	1.30	0.08
Vorinostat	ME803205	1.39	1.30	0.08
"2,6-Diamino-4-methyleneheptanedioic acid (1)"	ME802304	1.41	1.29	0.07
Gly-l-pro (1)	ME802896	1.40	1.29	0.08
MW_215.04261@RT_1.974	ME802987	1.40	1.27	0.11
Ectoine	ME802868	1.41	1.28	0.09
C3 H2 N2 O11 P2 S	ME802612	1.42	1.27	0.08
Imidazoleacetic acid riboside	ME802929	1.42	1.27	0.09
C6 H6 N2	ME802698	1.41	1.26	0.09
Creatinine degenerate	ME802836	1.41	1.27	0.09
tryptophan	ME803192	1.35	1.31	0.12
C6 H20 N7 O4 P	ME802692	1.38	1.28	0.11
oxiracetam	ME803122	1.38	1.29	0.10
MW_256.06953@RT_2.166	ME803011	1.36	1.29	0.13
histidinol	ME802915	1.37	1.28	0.12
C6 H20 N7 O2 P	ME802691	1.36	1.29	0.12
C9 H14 N2 O5 (1)	ME802796	1.37	1.29	0.12
Gly-l-pro (2)	ME802897	1.37	1.30	0.11
trans-3-Indoleacrylic acid	ME803189	1.36	1.30	0.12
C11 H19 N3 O S2	ME802439	1.33	1.34	0.11
L-allysine	ME802935	1.34	1.34	0.09
C43 H80 N6 O7 P2	ME802640	1.35	1.33	0.09
C8 H15 N2 O4 P	ME802760	1.34	1.33	0.10
C18 H35 N5	ME802575	1.37	1.31	0.10
C7 H21 N6 O2 P	ME802736	1.37	1.31	0.09
C9 H15 N3 O3	ME802803	1.37	1.31	0.09
MW_368.34420@RT_1.924	ME803038	1.38	1.32	0.06
C14 H26 N5 O3 P	ME802522	1.37	1.32	0.07
MW_318.10622@RT_11.197	ME803029	1.38	1.32	0.07
C7 H23 N9 O5 S	ME802737	1.50	1.22	0.04
MW_289.12743@RT_7.045	ME803018	1.48	1.24	0.04
MW_494.19230@RT_4.615	ME803056	1.49	1.24	0.03
DEOXYCARNITINE degenerate	ME802853	1.49	1.25	0.02
MW_321.06957@RT_13.811	ME803030	1.49	1.25	0.01
C9 H17 N3 O5	ME802808	1.49	1.26	0.00
2^-Deoxycytidine	ME802307	1.48	1.26	0.01
C3 H5 N7 O S	ME802614	1.48	1.26	0.01
delta-guanidinovaleric acid (1)	ME802850	1.51	1.23	0.02
3-Thiomorpholinecarboxylic acid (1)	ME802317	1.51	1.24	0.00
MW_296.20981@RT_1.936	ME803020	1.51	1.24	0.01
C10 H13 N5 O2 S	ME802400	1.50	1.24	0.01
"N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine"	ME803099	1.50	1.25	0.01
C11 H19 N3 O5	ME802441	1.55	1.19	0.01
hydroxyacetone phosphate	ME802921	1.53	1.21	0.01
AMP	ME802378	1.52	1.22	0.01
streptidine	ME803173	1.53	1.22	0.00
C8 H11 N2 O2 P	ME802750	1.52	1.21	0.03
MW_230.13792@RT_8.627	ME802995	1.52	1.21	0.02
C10 H17 N3 O4 (2)	ME802409	1.53	1.19	0.04
entadamide A	ME802872	1.53	1.20	0.03
gamma-glutamyltyramine	ME802887	1.45	1.28	0.02
MW_273.03346@RT_12.439	ME803015	1.45	1.28	0.03
C14 H28 N P3	ME802523	1.46	1.28	0.01
5-guanidino-3-methyl-2-oxopentanoic acid (1)	ME802341	1.46	1.28	0.02
C15 H23 N5 O8	ME802535	1.46	1.28	0.02
MW_259.16439@RT_13.838	ME803012	1.47	1.27	0.01
Homo-L-arginine	ME802917	1.47	1.28	0.00
triaziquone	ME803190	1.46	1.28	0.00
C14 H20 N3 P3	ME802516	1.44	1.29	0.04
Oseltamivir	ME803121	1.44	1.29	0.03
MW_368.24245@RT_12.683	ME803037	1.43	1.30	0.04
Glycerophosphocholine	ME802900	1.43	1.30	0.03
1-METHYLADENOSINE	ME802274	1.43	1.30	0.03
C17 H32 N4 O4	ME802565	1.43	1.30	0.03
C13 H26 N O2 P S	ME802503	1.42	1.29	0.04
(2S)-2-Amino-8-hydroxyoctanoic acid	ME802253	1.42	1.30	0.03
C11 H8 N3 O3 P	ME802460	1.42	1.30	0.04
C6 H18 N7 O5 P	ME802688	1.42	1.30	0.04
C8 H13 N3 O4	ME802754	1.45	1.29	0.00
MW_349.14851@RT_11.447	ME803034	1.45	1.29	0.01
C7 H19 N10 O4 P	ME802728	1.45	1.30	0.01
6-[8-Hydroxy-1-(hydroxymethyl)octahydro-2H-quinolizin-3-yl]-2-piperidinone	ME802348	1.44	1.30	0.02
C10 H13 N3 O7	ME802399	1.44	1.30	0.02
C3 H2 N2 O3 P2	ME802613	1.44	1.30	0.01
homocitrulline	ME802918	1.44	1.30	0.01
4-(Methylthio)-2-oxobutyric acid	ME802324	1.43	1.32	0.00
MW_245.17390@RT_13.879	ME803000	1.43	1.32	0.00
3-ureidopropionate	ME802319	1.42	1.32	0.01
DL-Stachydrine	ME802867	1.42	1.32	0.00
Methionine sulfoxide	ME802952	1.42	1.32	0.00
creatine	ME802833	1.44	1.31	0.00
inosine	ME802931	1.43	1.31	0.02
1-Methylguanine	ME802275	1.43	1.31	0.01
p-aminobenzoate	ME803125	1.43	1.31	0.01
N-Methylglutamine	ME803086	1.45	1.22	0.10
Aceglutamide (1)	ME802356	1.43	1.24	0.10
C13 H32 N4 O3 P2 S2	ME802507	1.44	1.23	0.10
C15 H22 N P S	ME802534	1.47	1.23	0.06
MW_486.20679@RT_13.608	ME803054	1.47	1.23	0.07
C18 H40 N5 O2 P	ME802576	1.47	1.22	0.08
C9 H16 N2 O6	ME802806	1.46	1.23	0.09
MW_406.02362@RT_12.452	ME803046	1.45	1.25	0.06
Thymine (1)	ME803184	1.45	1.25	0.06
C4 H2 N2 O	ME802635	1.46	1.25	0.05
Uracil	ME803195	1.46	1.25	0.06
C4 H11 N10 O2 P	ME802629	1.47	1.26	0.02
C5 H19 N10 O P S2	ME802661	1.47	1.26	0.03
Fasoracetam	ME802877	1.47	1.25	0.04
Piracetam	ME803143	1.46	1.25	0.04
MW_324.15331@RT_13.690	ME803032	1.46	1.26	0.04
MW_454.18162@RT_5.214	ME803051	1.45	1.26	0.04
2-Acetamido-2-deoxy-D-gluconolactone	ME802282	1.44	1.27	0.05
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (3)	ME802327	1.44	1.26	0.06
delta-guanidinovaleric acid (2)	ME802851	1.44	1.26	0.06
MW_421.21755@RT_10.392	ME803048	1.42	1.28	0.07
N-(4-Oxobutyl)-L-glutamine	ME803069	1.43	1.28	0.06
C6 H16 Cl N7 O14	ME802682	1.43	1.27	0.07
N-Acetyl-L-histidine	ME803075	1.43	1.27	0.06
C6 H17 N10 O3 P	ME802685	1.43	1.26	0.08
"2,6-Diamino-4-methyleneheptanedioic acid (2)"	ME802305	1.43	1.26	0.08
C13 H19 N3 O8	ME802494	1.43	1.26	0.08
"1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (2)"	ME802270	1.45	1.24	0.08
C17 H23 N3 P2	ME802561	1.44	1.25	0.08
C19 H35 P S	ME802578	1.51	1.19	0.07
(5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (1)	ME802254	1.55	1.15	0.06
C12 H16 N4 O4	ME802465	1.55	1.15	0.06
C17 H12 Cl P S	ME802556	1.54	1.16	0.07
C12 H19 N3 O7	ME802469	1.54	1.15	0.07
MW_467.30117@RT_1.989	ME803052	1.54	1.15	0.08
C11 H20 N2 O3 S2	ME802442	1.53	1.16	0.08
convicine	ME802830	1.53	1.17	0.07
3-Hydroxylidocaine	ME802314	1.57	1.15	0.04
C10 H17 N3 O4 (1)	ME802408	1.55	1.16	0.04
C14 H22 N O3 P S	ME802517	1.55	1.17	0.04
5-methyldeoxycytidine	ME802346	1.54	1.17	0.05
C9 H10 N4 O2	ME802788	1.54	1.18	0.04
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine	ME802272	1.59	1.11	0.06
C15 H21 N2 P S	ME802532	1.57	1.13	0.07
(5Z)-5-Hydroxy-5-({(1Z)-1-hydroxy-1-[(2-oxoethyl)imino]-2-propanyl}imino)norvaline (2)	ME802255	1.58	1.11	0.08
Troxacitabine	ME803191	1.57	1.11	0.08
3-Thiomorpholinecarboxylic acid (2)	ME802318	1.58	1.17	0.00
C11 H23 N5 O3	ME802448	1.60	1.14	0.01
Midodrine	ME802961	1.59	1.14	0.03
kynurenine	ME802934	1.60	1.13	0.03
nicotianamine	ME803106	1.59	1.13	0.04
N-Propanoylimidazole (1)	ME803088	1.44	1.19	0.16
C18 H35 N S2	ME802574	1.44	1.18	0.17
Nicorandil	ME803105	1.44	1.18	0.17
1-Vinylimidazole	ME802280	1.45	1.18	0.16
C5 H8 N2 O (1)	ME802665	1.45	1.18	0.17
Veronal (3)	ME803200	1.49	1.17	0.12
"2,4-Diamino-6-nitrotoluene (1)"	ME802301	1.48	1.18	0.12
Pipecolinic acid degenerate	ME803140	1.49	1.18	0.11
C11 H16 N2 O6 (2)	ME802433	1.45	1.20	0.13
Dihydrothymine (1)	ME802858	1.45	1.20	0.13
C14 H15 N4 P	ME802511	1.45	1.19	0.14
C16 H35 N5 O3 P2	ME802554	1.45	1.19	0.14
4-{[(3S)-4-Amino-3-hydroxybutyl](hydroxy)amino}-4-oxobutanoic acid (2)	ME802326	1.47	1.20	0.11
Nitrosoguvacoline (1)	ME803109	1.47	1.20	0.12
Imidazole-4-acetaldehyde (1)	ME802926	1.46	1.19	0.13
C11 H25 Cl N3 O7 P	ME802451	1.47	1.19	0.12
C8 H21 N3 O3 P2	ME802777	1.46	1.19	0.12
ALA-GLU (3)	ME802368	1.53	1.11	0.14
C13 H16 N2 O2 S2	ME802490	1.52	1.11	0.15
C6 H9 N8 O5 P	ME802706	1.51	1.09	0.20
C16 H20 N2 P2	ME802544	1.51	1.11	0.18
"(2R,6Z)-2-Hydroxy-6-(hydroxymethylene)-2,5-dimethyl-4-cyclohexene-1,3-dione"	ME802248	1.50	1.11	0.18
C16 H29 N O9	ME802550	1.50	1.11	0.18
C9 H14 N2 O5 (3)	ME802798	1.46	1.15	0.18
DL-Carbidopa	ME802866	1.46	1.16	0.17
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (2)"	ME802264	1.48	1.14	0.17
4-Imidazolemethanol	ME802335	1.49	1.13	0.17
N-(3-Carboxypropyl)-L-glutamine	ME803067	1.52	1.14	0.12
C8 H14 N6 O2	ME802759	1.49	1.16	0.13
C6 H10 N2 O (2)	ME802669	1.50	1.14	0.15
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (1)"	ME802286	1.49	1.15	0.14
3^-DEOXYTHYMIDINE (2)	ME802322	1.49	1.15	0.15
C6 H9 N7 O4 (1)	ME802703	1.43	1.08	0.31
Veronal (4)	ME803201	1.42	1.08	0.33
C18 H18 O4 P2	ME802571	1.41	1.11	0.30
C8 H20 N8 O3 P2	ME802776	1.40	1.11	0.32
C15 H27 N5 O	ME802540	1.39	1.11	0.33
C17 H25 N5 O	ME802563	1.39	1.12	0.33
MW_377.13226@RT_7.361	ME803040	1.50	1.08	0.23
C7 H10 N2 O2 (2)	ME802708	1.47	1.10	0.23
C12 H18 N2 O2 S2	ME802468	1.49	1.10	0.22
C31 H39 N8 P	ME802617	1.49	1.10	0.22
1-(beta-D-ribofuranosyl)thymine (2)	ME802268	1.44	1.10	0.27
C17 H16 N9 O4 P S	ME802557	1.43	1.11	0.28
C13 H24 N2 O2 S2	ME802501	1.45	1.08	0.29
C12 H10 N6 O4	ME802462	1.46	1.09	0.28
C6 H15 N10 O P	ME802679	1.46	1.09	0.27
Pyrimidine	ME803164	1.46	1.11	0.25
N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (1)	ME803076	1.45	1.13	0.23
C7 H25 N9 O7 P2 S2	ME802738	1.45	1.12	0.24
Fomepizole (1)	ME802878	1.45	1.12	0.24
C27 H45 N O S2	ME802607	1.43	1.15	0.22
C6 H11 N3 O2 (2)	ME802675	1.41	1.15	0.25
Imidazole-4-acetaldehyde (2)	ME802927	1.42	1.14	0.25
C15 H22 N O P S	ME802533	1.58	1.06	0.14
C33 H5 N2 O15 P S5	ME802619	1.56	1.08	0.14
C16 H17 N O P2	ME802542	1.54	1.04	0.22
C7 H15 N10 O4 P (2)	ME802722	1.54	1.04	0.22
C10 H21 N10 O P S2	ME802416	1.54	1.06	0.20
C13 H21 O P3	ME802496	1.52	1.07	0.21
C5 H14 N9 O4 P (2)	ME802652	1.53	1.02	0.26
C6 H9 N O7	ME802702	1.51	1.02	0.29
C5 H16 N9 O5 P	ME802656	1.14	1.19	0.55
C10 H13 N O6	ME802397	1.17	1.16	0.55
C13 H12 O10	ME802489	1.20	1.16	0.53
C7 H14 N9 O6 P	ME802720	1.28	1.06	0.54
C8 H15 N3	ME802761	1.22	1.08	0.60
C17 H40 N9 O2 P	ME802569	0.99	1.46	0.40
C19 H44 N9 O2 P	ME802580	1.02	1.43	0.40
C3 H8 N9 O3 P	ME802616	1.02	1.41	0.43
C18 H32 N2 O4	ME802572	1.06	1.50	0.25
MW_182.10569@RT_2.096	ME802978	1.06	1.48	0.28
N-Acetyl-b-D-glucosamine	ME803072	1.06	1.43	0.35
C6 H15 N6 O6 P	ME802681	1.08	1.44	0.32
carglumic acid	ME802822	1.07	1.45	0.30
Proclavaminic acid	ME803155	1.06	1.45	0.31
C22 H22 N6 O	ME802593	1.22	1.35	0.24
C10 H11 N5 O6	ME802395	1.17	1.36	0.29
C7 H21 N5 O8	ME802734	1.18	1.35	0.29
hydroxyproline/5-aminolevulinic acid	ME802923	1.19	1.35	0.27
4-Aminobenzoic acid	ME802329	1.19	1.37	0.26
Proline (3)	ME803158	1.19	1.36	0.26
C9 H26 Cl N9 O2	ME802817	1.20	1.34	0.29
"2-Acetamido-2,6-dideoxy-alpha-D-galactopyranose"	ME802285	1.21	1.35	0.26
metharbital (2)	ME802950	1.20	1.34	0.27
"N,N-Dihydroxy-L-valine"	ME803091	1.21	1.34	0.27
2-Acetamido-2-deoxy-D-gluconolactone (tail) (1)	ME802283	1.14	1.43	0.24
C5 H14 N9 O4 P (1)	ME802651	1.14	1.45	0.22
4-Hydroxy-3-nitrosobenzamide (tail)	ME802331	1.13	1.41	0.28
C8 H17 N7 O3 S2	ME802769	1.12	1.42	0.28
C9 H12 N2 O4	ME802793	1.15	1.39	0.28
MW_300.05936@RT_12.340	ME803023	1.14	1.40	0.28
C13 H28 O4	ME802506	1.16	1.40	0.25
C8 H8 N2 O6	ME802786	1.17	1.38	0.27
"2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinon"	ME802290	1.16	1.39	0.27
C8 H21 N7 P2 S	ME802779	1.16	1.39	0.26
C27 H10 N2 O	ME802605	1.11	1.28	0.48
C5 H16 N7 O5 P	ME802655	1.09	1.36	0.40
O-SUCCINYL-HOMOSERINE	ME803117	1.10	1.36	0.39
4-Hydroxy-3-nitrosobenzamide	ME802330	1.11	1.36	0.37
Stachydrine	ME803171	1.12	1.35	0.38
C13 H36 N9 O2 P	ME802508	1.09	1.34	0.43
C3 H11 N10 O P	ME802611	1.06	1.37	0.42
C10 H21 P3	ME802417	1.13	1.36	0.35
Medinoterb acetate	ME802948	1.14	1.36	0.33
C13 H23 O P3	ME802499	1.13	1.37	0.33
C13 H27 Br N8 P2	ME802504	1.13	1.38	0.32
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (3)"	ME802288	1.14	1.34	0.37
C7 H19 N6 O7 P	ME802730	1.16	1.31	0.36
N-Acetyl-6-oxo-L-norleucine	ME803071	1.16	1.32	0.36
C14 H23 O P S	ME802520	1.15	1.32	0.37
C8 H19 P3	ME802774	1.15	1.33	0.36
C9 H12 N2 O7	ME802794	1.12	1.33	0.41
2-Butyl-4-chloro-1-(2-nitrobenzyl)imidazole-5-acetic acid	ME802291	1.14	1.32	0.40
lifibrate	ME802943	1.15	1.31	0.39
Alanylclavam	ME802373	1.33	1.18	0.31
porphobilinogen	ME803148	1.35	1.17	0.32
C4 H4 N6 O6	ME802636	1.34	1.17	0.32
N-Propanoylimidazole (2)	ME803089	1.34	1.18	0.32
C6 H9 N7 O4 (2)	ME802704	1.35	1.15	0.33
C7 H8 N6	ME802744	1.37	1.14	0.32
C4 H14 N9 O5 P	ME802631	1.37	1.13	0.33
Thymidine	ME803183	1.38	1.13	0.32
C11 H14 O11	ME802429	1.36	1.15	0.32
adrenaline (2)	ME802364	1.37	1.15	0.31
C20 H25 N O8 P2	ME802581	1.37	1.15	0.31
C10 H16 N2 O6	ME802405	1.40	1.14	0.28
C12 H21 O3 P3	ME802470	1.37	1.16	0.30
C5 H11 N10 O2 P	ME802644	1.38	1.16	0.29
N-ACETYLGALACTOSAMINE/N-ACETYLGLUCOSESAMINE (2)	ME803077	1.37	1.16	0.29
alpha-ketoadipic acid	ME802375	1.37	1.17	0.28
C11 H12 N6 O2	ME802426	1.36	1.18	0.28
C9 H9 N O7	ME802819	1.29	1.23	0.32
Glutamate degenerate	ME802891	1.31	1.22	0.30
C12 H26 N3 O9 P	ME802479	1.35	1.18	0.29
C7 H12 N6 O8	ME802715	1.35	1.19	0.29
C18 H32 N2 O5	ME802573	1.34	1.20	0.29
MW_248.10026@RT_9.781 (1)	ME803002	1.34	1.19	0.29
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate	ME802954	1.35	1.20	0.26
2-Acetamido-2-deoxy-D-gluconolactone (tail) (2)	ME802284	1.33	1.21	0.29
MW_448.34116@RT_1.759	ME803049	1.32	1.21	0.28
glutamate	ME802890	1.33	1.22	0.27
Veronal (1)	ME803198	1.34	1.21	0.27
C5 H15 N6 O2 P	ME802654	1.31	1.13	0.42
C10 H24 N9 P	ME802420	1.34	1.12	0.38
C8 H8 N10 O5	ME802785	1.34	1.11	0.40
C13 H12 N4 O7	ME802488	1.33	1.12	0.40
C8 H14 N2 O6	ME802757	1.32	1.12	0.41
C6 H23 N7 O9 P2	ME802694	1.32	1.15	0.37
Pirbuterol degenerate	ME803147	1.32	1.15	0.37
Asarone	ME802383	1.31	1.16	0.38
C6 H10 N9 O6 P	ME802673	1.31	1.16	0.37
Thymine degenerate	ME803186	1.32	1.17	0.34
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (3)"	ME802262	1.33	1.16	0.35
C7 H17 N2 O7 P	ME802726	1.33	1.16	0.35
C21 H34 N9 O2 P3 S2	ME802589	1.30	1.18	0.36
4-IMIDAZOLEACETATE	ME802334	1.30	1.18	0.37
C10 H17 N O9	ME802407	1.29	1.18	0.37
C23 H13 P	ME802595	1.29	1.17	0.39
N-Acetyl-D-quinovosamine	ME803073	1.27	1.19	0.38
C13 H27 N O7 S2	ME802505	1.27	1.19	0.39
C5 H14 N9 O6 P (3)	ME802653	1.27	1.19	0.39
C11 H28 N9 O P3 S	ME802455	1.28	1.18	0.38
C13 H18 N9 P3	ME802493	1.29	1.18	0.38
Calystegin B2	ME802821	1.29	1.18	0.38
pseudouridine	ME803162	1.28	1.19	0.37
YR0513000 (3)	ME803208	1.28	1.19	0.38
Oxynicotinamide	ME803124	1.31	1.19	0.33
"1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol (1)"	ME802269	1.30	1.20	0.33
C7 H13 N2 O5 P	ME802717	1.30	1.20	0.33
C12 H14 N3 P S	ME802464	1.27	1.21	0.36
Ureidosuccinic acid	ME803196	1.27	1.21	0.36
C6 H13 N10 O2 P	ME802677	1.26	1.22	0.36
C9 H12 N2 O3 (1)	ME802791	1.26	1.22	0.35
C7 H14 N6 P2 S	ME802719	1.28	1.21	0.34
Safrole	ME803167	1.28	1.21	0.35
C21 H29 N O16	ME802586	1.28	1.21	0.35
creatinine	ME802835	1.28	1.21	0.35
C14 H18 Cl N3 O S	ME802512	1.28	1.20	0.35
C11 H23 N O3 S2	ME802447	1.28	1.20	0.36
Fomepizole (2)	ME802879	1.28	1.20	0.36
C11 H16 N2 O6 (1)	ME802432	1.30	1.19	0.35
clavulanic acid	ME802827	1.29	1.20	0.35
Fumarylacetoacetic acid (2)	ME802885	1.29	1.20	0.34
C6 H9 N8 O3 P	ME802705	1.23	1.24	0.37
C10 H11 N O9	ME802394	1.23	1.24	0.37
C11 H13 N O8	ME802427	1.23	1.24	0.37
"1,2-Dinitrobenzene"	ME802281	1.23	1.23	0.38
"(6R)-3,5-Dideoxy-5-(glycoloylamino)-6-[(2R)-1,2,3-trihydroxypropyl]-L-threo-hex-2-ulopyranosonic acid"	ME802256	1.23	1.24	0.38
C8 H17 N7 O2 P2	ME802768	1.25	1.23	0.36
C9 H7 N O5	ME802818	1.24	1.23	0.37
C11 H17 N7 O P2 S	ME802435	1.24	1.23	0.37
C6 H8 N6 O5	ME802700	1.24	1.23	0.37
C11 H16 N2 O6	ME802431	1.24	1.23	0.36
C10 H13 N O7	ME802398	1.24	1.24	0.36
C12 H8 N6 O3	ME802486	1.24	1.24	0.36
C5 H17 N6 O8 P	ME802659	1.24	1.24	0.35
Stavudine	ME803172	1.25	1.24	0.35
C7 H17 Cl N6 O4	ME802725	1.25	1.24	0.35
Fumarylacetoacetic acid (1)	ME802884	1.25	1.24	0.35
3^-DEOXYTHYMIDINE (1)	ME802321	1.26	1.24	0.34
Nicotinuric acid (2)	ME803108	1.27	1.23	0.34
Dihydrothymine (3)	ME802860	1.26	1.19	0.40
C14 H19 N O9	ME802513	1.26	1.18	0.41
C7 H15 N10 O4 P (1)	ME802721	1.27	1.18	0.40
C10 H10 N6 O4	ME802391	1.24	1.19	0.42
C12 H24 N9 O4 P S2	ME802477	1.24	1.20	0.42
C5 H13 N10 O3 P	ME802648	1.24	1.20	0.41
8-Hydroxyalanylclavam (2)	ME802354	1.25	1.20	0.40
C11 H18 O3 S2	ME802438	1.25	1.20	0.41
C9 H11 N O7	ME802790	1.23	1.21	0.42
C12 H25 N O7 S2	ME802478	1.23	1.21	0.42
C13 H11 N O11	ME802487	1.23	1.21	0.42
C8 H18 N9 O6 P	ME802772	1.22	1.21	0.42
C8 H21 O P3 S2	ME802780	1.22	1.21	0.42
1-Nitrosopiperidine	ME802276	1.23	1.21	0.40
"5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde"	ME802339	1.23	1.22	0.40
deoxyuridine (2)	ME802856	1.23	1.22	0.40
C10 H14 O2 S2	ME802402	1.22	1.22	0.41
C16 H31 N O4 S4	ME802551	1.22	1.22	0.41
C9 H12 O9	ME802795	1.22	1.23	0.40
C9 H15 N O8	ME802802	1.22	1.23	0.40
C12 H17 N O12	ME802466	1.23	1.23	0.39
Nicotinuric acid (1)	ME803107	1.24	1.21	0.39
Imidazole-4-acetate	ME802928	1.24	1.22	0.38
C11 H26 N5 O7 P S2	ME802453	1.24	1.22	0.39
C9 H14 N2 O8	ME802800	1.24	1.22	0.39
C10 H24 N5 O14 P	ME802419	1.25	1.20	0.39
methitural	ME802953	1.26	1.21	0.38
C8 H17 N O7	ME802767	1.17	1.22	0.49
3-beta-D-glucopyranuronosyloxy-5-methylisoxazole	ME802312	1.21	1.22	0.43
C9 H21 N O P2 S	ME802814	1.21	1.22	0.43
THREONIC ACID	ME803178	1.20	1.22	0.44
C7 H20 N5 O3 P S2	ME802731	1.20	1.22	0.44
C8 H15 N8 O5 P	ME802762	1.20	1.22	0.44
C15 H15 N4 P	ME802529	1.21	1.20	0.46
C40 H34 Cl N5 S2	ME802638	1.19	1.21	0.47
C42 H45 Cl2 N3 S3	ME802639	1.16	1.26	0.44
D-MANNOSAMINE	ME802847	1.15	1.29	0.42
C10 H11 N O8	ME802393	1.21	1.23	0.41
"2,3,6-Pyridinetriol (2)"	ME802298	1.21	1.24	0.40
C9 H21 N4 O11 P	ME802815	1.21	1.24	0.40
C6 H19 N6 O5 P S2	ME802689	1.20	1.24	0.41
C4 H9 N8 O3 P	ME802637	1.20	1.24	0.42
C8 H11 N O5	ME802748	1.20	1.24	0.42
1-(beta-D-ribofuranosyl)thymine (1)	ME802267	1.19	1.25	0.41
C21 H16 O S	ME802585	1.20	1.25	0.41
C11 H21 O13 P	ME802445	1.20	1.25	0.40
Piracetam (tail) (2)	ME803145	1.20	1.25	0.40
C9 H12 N2 O3 (2)	ME802792	1.21	1.26	0.38
C10 H11 N O7	ME802392	1.19	1.27	0.40
C17 H21 N O5 P2	ME802559	1.18	1.27	0.40
C10 H27 N4 O15 P S	ME802422	1.19	1.27	0.38
C8 H20 N5 O4 P3 S	ME802775	1.18	1.28	0.38
metharbital (1)	ME802949	1.18	1.29	0.38
C9 H14 N2 O5 (2)	ME802797	1.23	1.28	0.32
Imidazol-4-one-5-propionic acid	ME802925	1.23	1.27	0.32
C11 H23 O8 P	ME802450	1.24	1.27	0.32
C17 H9 Cl N O2 P	ME802570	1.24	1.27	0.32
C6 H15 N4 O9 P	ME802680	1.24	1.28	0.31
N(2)-succinyl-L-glutamic acid	ME803095	1.24	1.28	0.30
C8 H10 N2 O3 (2)	ME802746	1.23	1.29	0.31
C11 H14 N2 O8	ME802428	1.23	1.30	0.30
Pirbuterol	ME803146	1.23	1.29	0.30
C12 H13 N O11	ME802463	1.21	1.29	0.34
C7 H12 N2 O5	ME802712	1.20	1.29	0.34
vinylglycine (1)	ME803202	1.20	1.29	0.34
C10 H19 N O10	ME802412	1.22	1.29	0.32
C13 H25 N O2 S4	ME802502	1.21	1.30	0.32
Pro-Hyp (4)	ME803153	1.21	1.30	0.33
C11 H21 N O11	ME802443	1.23	1.26	0.34
Threonine degenerate	ME803181	1.22	1.27	0.34
C26 H13 N2 P	ME802602	1.21	1.28	0.35
C8 H21 N7 O2 P2 S	ME802778	1.21	1.27	0.36
C8 H11 N O7	ME802749	1.19	1.32	0.32
MW_123.07983@RT_7.026	ME802968	1.18	1.32	0.33
Threonine (tail)	ME803180	1.19	1.30	0.34
C13 H16 N2 P2	ME802491	1.18	1.31	0.34
C5 H7 N10 O2 P	ME802664	1.18	1.31	0.35
C9 H15 N O7	ME802801	1.22	1.32	0.28
4-Amino-4-deoxypentopyranose	ME802328	1.21	1.32	0.30
Piracetam (tail) (1)	ME803144	1.20	1.32	0.31
"2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid (2)"	ME802287	1.28	1.25	0.29
C6 H13 N O7	ME802676	1.29	1.25	0.28
Dihydroxymethylfuratrizine	ME802861	1.31	1.23	0.28
"1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine (1)"	ME802260	1.30	1.24	0.28
Thymine (2)	ME803185	1.30	1.24	0.28
C7 H8 N2 O4	ME802743	1.31	1.26	0.24
C12 H24 N3 O9 P	ME802476	1.31	1.25	0.25
C11 H30 N5 O12 P	ME802457	1.30	1.26	0.25
C15 H21 N O11	ME802531	1.30	1.26	0.25
C16 H25 N O12	ME802547	1.30	1.27	0.24
C9 H14 N2 O5 (4)	ME802799	1.29	1.27	0.25
N-ACETYLPUTRESCINE	ME803080	1.29	1.27	0.25
C12 H17 N O13	ME802467	1.30	1.25	0.27
(S)-ACPA (tail) (RT = 2.367) (2)	ME802259	1.30	1.25	0.26
C8 H10 N2 O3 (1)	ME802745	1.28	1.26	0.27
MW_112.06380@RT_9.852	ME802966	1.29	1.26	0.26
dimethylglicine	ME802863	1.26	1.30	0.25
C8 H16 N3 O7 P	ME802764	1.27	1.29	0.25
Mimosine (RT = 2.163)	ME802962	1.26	1.29	0.25
NORURON	ME803114	1.28	1.28	0.26
C6 H10 N9 O5 P	ME802672	1.27	1.28	0.27
C6 H19 N6 O7 P	ME802690	1.26	1.29	0.27
MW_226.05853@RT_2.614	ME802992	1.24	1.31	0.27
C16 H27 O8 P3	ME802549	1.25	1.31	0.26
vinylglycine (20	ME803203	1.24	1.31	0.26
C8 H14 N2 O3 (2)	ME802756	1.24	1.30	0.28
vinylglycine (tail)	ME803204	1.24	1.30	0.28
C11 H16 N2 O3 S2	ME802430	1.25	1.29	0.29
C11 H21 O P3	ME802444	1.25	1.29	0.28
L-Prolinamide	ME802939	1.26	1.25	0.32
C11 H18 N2 O3 S2 (1)	ME802436	1.26	1.27	0.30
MW_248.10085@RT_8.016 (3)	ME803006	1.26	1.27	0.29
N-glycoloyl-D-mannosaminolactone (2)	ME803084	1.27	1.27	0.28
C11 H28 N9 O4 P S2	ME802456	1.27	1.26	0.29
MW_265.11615@RT_9.534	ME803014	1.27	1.26	0.29
C6 H11 N3 O2 (1)	ME802674	1.35	1.23	0.22
C14 H24 N3 O2 P S	ME802521	1.36	1.22	0.22
deoxyuridine (1)	ME802855	1.36	1.22	0.22
C4 H10 N9 O4 P	ME802628	1.36	1.23	0.22
OXOPROLINE/PYROGLUTAMATE	ME803123	1.36	1.23	0.21
C11 H32 N9 O P3 S	ME802458	1.36	1.23	0.21
C5 H4 N2 O	ME802663	1.36	1.23	0.21
C10 H14 N2 O7	ME802401	1.36	1.21	0.23
C10 H23 N4 O2 P S3	ME802418	1.35	1.22	0.24
5-Hydantoinpropionic acid	ME802343	1.34	1.26	0.19
C19 H37 N5	ME802579	1.35	1.26	0.18
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (3)"	ME802252	1.33	1.25	0.23
NI3400000 (1)	ME803102	1.33	1.27	0.21
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (1)"	ME802263	1.32	1.27	0.22
EDDA	ME802869	1.32	1.27	0.22
MW_156.08958@RT_2.615	ME802971	1.38	1.20	0.23
C5 H18 N8 O3 S3	ME802660	1.39	1.19	0.23
Picolinamide	ME803135	1.38	1.19	0.23
C7 H10 N2 O2 (1)	ME802707	1.37	1.20	0.24
Methylimidazoleacetic acid	ME802955	1.38	1.19	0.25
(S)-ACPA	ME802257	1.37	1.19	0.25
BZ7175000 (2)	ME802390	1.39	1.17	0.26
N-glycoloyl-D-mannosaminolactone (1)	ME803083	1.40	1.18	0.23
C13 H23 N O10	ME802498	1.40	1.17	0.24
C8 H16 N2 O6	ME802763	1.40	1.17	0.24
C7 H10 N2 O2 (3)	ME802709	1.43	1.18	0.19
2^-deoxymugineic acid	ME802308	1.41	1.20	0.19
C8 H16 N6 O6 S2	ME802766	1.42	1.19	0.19
C11 H17 N3 O5	ME802434	1.41	1.18	0.21
4-Methyleneglutamine (1)	ME802336	1.39	1.20	0.21
Ethylenediaminetetraacetic acid	ME802875	1.40	1.19	0.21
5-Nitro-o-toluidine	ME802347	1.41	1.22	0.16
8-Hydroxyalanylclavam (1)	ME802353	1.42	1.21	0.17
C13 H9 N5 O3	ME802510	1.38	1.23	0.19
N-Acetyl-L-glutamic acid	ME803074	1.38	1.23	0.19
C7 H16 N7 O5 P	ME802724	1.40	1.21	0.18
5-guanidino-3-methyl-2-oxopentanoic acid (2)	ME802342	1.40	1.22	0.18
MW_157.08528@RT_14.670	ME802972	1.40	1.22	0.18
Glu-Glu	ME802889	1.39	1.21	0.19
Gly-l-pro (3)	ME802898	1.40	1.21	0.19
BZ7175000 (1)	ME802389	1.22	1.40	0.17
"1-(beta-D-Ribofuranosyl)-1,3,4,7-tetrahydro-2H-1,3-diazepin-2-one (4)"	ME802266	1.23	1.37	0.21
Glutamine	ME802893	1.21	1.39	0.20
C17 H33 N5	ME802566	1.25	1.35	0.20
GAMMA-L-GLU-D-ALA	ME802888	1.26	1.35	0.19
N-(2-Cyanoethyl)-L-glutamine (1)	ME803065	1.28	1.35	0.17
MW_231.11079@RT_6.874	ME802996	1.27	1.35	0.18
C15 H28 Cl N3 O9	ME802541	1.27	1.34	0.18
C7 H12 N9 O7 P	ME802716	1.27	1.34	0.18
valine	ME803197	1.27	1.37	0.15
"(2S,3R,5S)-3-(2-Aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (1)"	ME802250	1.24	1.39	0.16
citrulline	ME802826	1.25	1.39	0.16
MW_182.06938@RT_2.194	ME802977	1.26	1.36	0.17
C17 H24 N2 O P2	ME802562	1.25	1.38	0.17
C5 H12 N10 O5	ME802645	1.25	1.37	0.17
C5 H8 N2 O (2)	ME802666	1.25	1.34	0.22
NPYR	ME803115	1.26	1.33	0.22
C5 H17 N6 O3 P	ME802657	1.28	1.30	0.23
C9 H15 N3 O4	ME802804	1.26	1.32	0.23
Pipecolinic acid (tail) (2)	ME803138	1.27	1.31	0.23
"5-(2^-formylethyl)-4,6-dihydroxypicolinic acid"	ME802338	1.27	1.32	0.22
Proline (2)	ME803157	1.27	1.31	0.22
N-Acetylleucylleucine	ME803078	1.29	1.29	0.22
C9 H10 N10 O	ME802787	1.30	1.29	0.21
NI3400000 (2)	ME803103	1.30	1.29	0.22
C6 H10 N2 O6 (2)	ME802671	1.29	1.31	0.20
niacinamide	ME803104	1.29	1.31	0.20
C22 H12 N10 S	ME802591	1.28	1.33	0.20
MW_230.09040@RT_10.434	ME802994	1.28	1.32	0.20
C14 H23 N3 O2 S2	ME802518	1.32	1.33	0.13
5-Acetamidopentanoic acid	ME802340	1.31	1.33	0.14
Allysine	ME802374	1.31	1.34	0.13
Argininosuccinic acid	ME802382	1.30	1.35	0.13
MW_299.11162@RT_2.516	ME803022	1.29	1.36	0.14
"3-amino-4,7-dihydroxycoumarin"	ME802311	1.29	1.34	0.16
5-METHYLCYTOSINE	ME802345	1.29	1.32	0.18
hydroxyproline (tail)	ME802922	1.30	1.33	0.17
ornithine	ME803119	1.30	1.32	0.17
3-(1H-Imidazol-1-yl)-2-oxopropanoic acid	ME802310	1.34	1.29	0.16
fructosylglycine (2)	ME802883	1.31	1.31	0.17
N-(4-Amino-1-carboxybutyl)glutamic acid	ME803068	1.31	1.31	0.17
C20 H39 N5	ME802584	1.33	1.30	0.16
C16 H31 N5	ME802552	1.32	1.30	0.17
hercynine (RT = 8.876)	ME802911	1.32	1.30	0.17
Laudanosine	ME802940	1.32	1.30	0.16
"(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid"	ME802247	1.32	1.31	0.16
MW_229.10628@RT_5.543	ME802993	1.32	1.31	0.16

Factors:

F1	Sample source:embryonic CSF \| Developmental Timepoint:E14.5 \| Maternal Treatment (injection):PolyIC \| Collection Timepoint:48 Hrs
F2	Sample source:embryonic CSF \| Developmental Timepoint:E14.5 \| Maternal Treatment (injection):saline \| Collection Timepoint:48 Hrs
F3	Sample source:mock \| Developmental Timepoint:- \| Maternal Treatment (injection):- \| Collection Timepoint:-

Data matrix