Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003086)

(Analysis AN005046)

Metabolite	Structure	F1	F2	F3
N-glycoloyl-D-mannosaminolactone	ME803910	0.72	2.51	0.48
C12 H28 N8 O4	ME804175	1.31	2.47	0.00
C13 H18 N6 O2	ME804205	1.25	2.51	0.03
C10 H22 N2 O6 S2	ME804186	1.25	2.54	0.02
C4 H6 N6 O4	ME804144	1.26	2.56	0.00
C7 H11 N5 O2	ME804148	1.08	2.86	0.00
Hexadecanamide	ME804024	1.17	2.70	0.01
methionine	ME804000	1.17	2.71	0.00
C3 H5 Br Cl N O4	ME804147	2.75	0.05	0.02
C8 H10 N2 O7	ME804173	2.64	0.15	0.05
C3 H4 N6 P2	ME804198	2.32	0.32	0.24
C4 H6 N6 P2	ME804189	2.31	0.33	0.24
C9 H12 N2 O7	ME804174	2.34	0.42	0.18
C9 H9 N O7	ME804185	2.31	0.46	0.17
UROCANATE	ME803856	2.35	0.46	0.14
"(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (RT = 2.169)"	ME804137	2.34	0.57	0.10
Gly-l-pro	ME804037	2.31	0.60	0.11
C9 H14 N2 O7	ME804188	2.41	0.44	0.11
Imidazol-4-one-5-propionic acid	ME804015	2.44	0.51	0.05
MW_182.06938@RT_2.194	ME803984	2.43	0.49	0.06
"2,6-Diamino-4-methyleneheptanedioic acid"	ME804126	2.40	0.54	0.06
Veronal (2)	ME803853	2.38	0.52	0.09
MW_184.04857@RT_2.279	ME803983	2.61	0.31	0.00
Ethylenediaminetetraacetic acid	ME804046	2.50	0.33	0.08
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid"	ME803920	2.52	0.43	0.02
AMPA	ME804091	2.48	0.45	0.04
Nitrosoguvacoline (RT = 2.722)	ME803904	2.49	0.43	0.04
C35 H33 Cl N3 O P S	ME804249	1.35	1.69	0.37
C5 H10 N8 O5	ME804161	1.30	1.56	0.47
C8 H15 N O8	ME804157	1.32	1.62	0.42
C22 H28 N3 O5 P3	ME804229	1.58	1.49	0.27
C24 H20 N4 O4 P2	ME804217	1.60	1.45	0.27
C3 H9 N10 O4 P	ME804259	1.63	1.43	0.26
cytosine	ME804060	1.49	1.41	0.39
C11 H17 N O10	ME804155	1.49	1.46	0.36
C12 H17 N O10	ME804202	1.51	1.47	0.34
C10 H4 N4 O3	ME804224	1.53	1.65	0.23
"2,4-Diamino-6-nitrotoluene"	ME804128	1.57	1.59	0.23
C8 H17 Cl3 N2 O3 S	ME804209	1.58	1.61	0.21
C28 H52 N3 P3 S5	ME804248	1.46	1.77	0.24
DEHYDROASCORBIC ACID	ME804058	1.55	1.81	0.13
C39 H84 N7 O3 P3	ME804264	1.66	1.55	0.17
Lysine degenerate	ME804002	1.66	1.53	0.18
C20 H14 Cl N8 O2 P S5	ME804299	1.70	1.56	0.13
C43 H74 N5 O4 P	ME804243	1.74	1.58	0.10
MW_157.08528@RT_14.670	ME803987	1.71	1.51	0.15
C5 H4 O4	ME804163	1.76	1.48	0.13
4-guanidinobutanal	ME804112	1.76	1.50	0.12
creatinine	ME804065	1.76	1.50	0.12
dimethylglicine	ME804051	1.74	1.53	0.12
alpha-Ketoglutaric acid degenerate	ME804092	1.77	1.52	0.10
L-Prolinamide	ME804006	1.76	1.53	0.10
GSSG	ME804032	1.82	1.52	0.06
valine	ME803855	1.79	1.55	0.07
1-METHYLADENOSINE	ME804132	1.80	1.56	0.05
C9 H4 N10 O2 P2 S2	ME804292	1.81	1.54	0.05
p-aminobenzoate	ME803896	1.85	1.58	0.00
MW_234.15798@RT_5.951	ME803971	1.85	1.59	0.00
N6-METHYLLYSINE	ME803908	1.85	1.59	0.00
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}propyl palmitate	ME804140	1.83	1.60	0.01
MW_204.06103@RT_8.342	ME803977	1.82	1.60	0.01
DEOXYCARNITINE	ME804054	1.83	1.61	0.00
Tilarginine	ME803860	1.84	1.60	0.00
streptidine	ME803865	1.84	1.60	0.00
gamma-Glu-gln	ME804040	1.84	1.60	0.00
Homo-L-arginine	ME804019	1.84	1.60	0.00
MW_83.03722@RT_9.319	ME803925	1.81	1.59	0.03
C7 H16 N2 O4 P2	ME804268	1.82	1.59	0.03
glutamine	ME804038	1.82	1.59	0.02
MFCD00127891 (2)	ME803996	1.82	1.59	0.02
b-Ala-Lys	ME804085	1.82	1.57	0.03
C12 H11 N5 S4	ME804283	1.83	1.56	0.03
MW_884.36037@RT_1.656	ME803924	1.83	1.58	0.02
Pyroglutamic Acid	ME803871	1.83	1.58	0.02
C5 H2 O3	ME804258	1.84	1.58	0.01
C6 H4 N10 O	ME804201	1.84	1.57	0.01
entecavir	ME804049	1.84	1.53	0.04
C15 H16 N8 O S	ME804241	1.86	1.53	0.02
C14 H40 N10 O11 S	ME804238	1.85	1.53	0.03
C17 H14 N8 O P2 S3	ME804281	1.85	1.52	0.03
afegostat	ME804099	1.86	1.55	0.01
MW_374.10730@RT_11.416	ME803944	1.86	1.54	0.01
MW_303.15422@RT_11.640	ME803954	1.87	1.54	0.00
"N,N-DIMETHYLARGININE"	ME803917	1.87	1.55	0.00
Pipecolinic acid (tail)	ME803887	1.84	1.56	0.02
MW_901.38723@RT_1.656	ME803923	1.84	1.56	0.02
Palmitoyl sphingomyelin	ME803895	1.84	1.56	0.02
(2S)-2-Amino-8-hydroxyoctanoic acid	ME804139	1.85	1.55	0.02
MFCD00127891	ME803995	1.84	1.55	0.02
MW_412.13438@RT_6.720	ME803936	1.84	1.55	0.03
MW_203.12715@RT_9.480	ME803978	1.86	1.56	0.01
"2,6-Diaminopimelic acid"	ME804125	1.86	1.56	0.00
MW_202.04554@RT_10.888	ME803979	1.86	1.56	0.00
PC	ME803892	1.85	1.57	0.01
C6 H10 N6 O6	ME804176	1.85	1.57	0.01
MW_234.08527@RT_10.478	ME803972	1.85	1.57	0.01
Prolylleucine	ME803874	1.85	1.56	0.01
Imidazoleacetic acid riboside	ME804014	1.85	1.56	0.01
MW_377.13226@RT_7.361	ME803942	1.85	1.56	0.01
L-Ethionine	ME804009	1.75	1.74	0.00
Cysteine-glutathione disulfide	ME804063	1.76	1.73	0.00
MW_218.16307@RT_5.460	ME803975	1.75	1.73	0.01
L-dihydroanticapsin	ME804010	1.77	1.71	0.01
MW_119.07362@RT_4.865	ME803990	1.77	1.71	0.00
7-Methylguanosine	ME804103	1.75	1.71	0.02
C12 H28 N4 O4	ME804215	1.76	1.72	0.01
C6 H21 Cl3 N10 O10	ME804216	1.76	1.71	0.02
MFCD00036904	ME803997	1.76	1.71	0.01
YV8195000	ME803850	1.76	1.71	0.01
1-METHYL-L-HISTIDINE	ME804133	1.76	1.67	0.03
MW_168.05122@RT_9.206	ME803986	1.77	1.68	0.02
C14 H35 N3 O4 P2	ME804265	1.77	1.68	0.02
C41 H86 N7 O4 P3	ME804170	1.77	1.68	0.02
coformycin	ME804069	1.79	1.66	0.01
arginine	ME804090	1.79	1.67	0.01
GNK	ME804034	1.79	1.67	0.01
guanidinoacetate	ME804030	1.79	1.67	0.00
S-Adenosyl-L-methionine	ME803869	1.79	1.67	0.00
lysine	ME804003	1.79	1.68	0.00
ornithine	ME803898	1.79	1.68	0.01
hypoxanthine	ME804017	1.78	1.69	0.00
4-nitrophenyl-beta-D-galactoside	ME804108	1.78	1.68	0.01
Pipecolinic acid degenerate	ME803886	1.78	1.68	0.00
MFCD00135289	ME803994	1.81	1.65	0.00
MW_190.13186@RT_12.889	ME803982	1.81	1.64	0.00
MW_787.60672@RT_1.749	ME803926	1.81	1.64	0.01
DL-Stachydrine	ME804050	1.80	1.65	0.01
homocitrulline	ME804018	1.80	1.66	0.00
argininosuccinate	ME804089	1.82	1.63	0.00
cystine	ME804062	1.82	1.62	0.00
proline	ME803877	1.82	1.62	0.00
C6 H20 N7 O10 P3	ME804195	1.82	1.61	0.01
Glycerol 3-Phosphate	ME804036	1.82	1.62	0.01
MW_249.03070@RT_13.154	ME803965	1.82	1.62	0.01
C3 H10 Cl N10 O2 P	ME804240	1.80	1.61	0.02
C8 H23 N4 O11 P	ME804251	1.81	1.61	0.02
C7 H20 Br Cl N10 S	ME804247	1.80	1.63	0.02
4-Methyleneglutamine	ME804109	1.80	1.62	0.02
MW_220.14238@RT_11.770	ME803974	1.80	1.62	0.02
N(2)-succinyl-L-arginine	ME803922	1.81	1.63	0.02
citrulline	ME804070	1.81	1.62	0.01
lentiginosine	ME804005	1.81	1.63	0.01
MW_377.14332@RT_11.076	ME803941	1.75	1.63	0.06
C24 H17 N5 O3	ME804282	1.75	1.64	0.05
MW_747.52194@RT_1.684	ME803928	1.76	1.64	0.05
Proline (2)	ME803878	1.76	1.64	0.05
L-Glutamyl-L-alanine	ME804008	1.77	1.64	0.04
quinolinic_acid	ME803870	1.77	1.65	0.04
threonine	ME803861	1.78	1.63	0.03
C22 H21 N O S	ME804271	1.79	1.64	0.03
1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine	ME804134	1.78	1.64	0.03
C12 H16 N2 O9	ME804169	1.78	1.65	0.03
L-Lysine lactam	ME804007	1.76	1.61	0.06
vinylglycine	ME803851	1.76	1.59	0.07
C15 H16 N3 O P S	ME804223	1.76	1.60	0.07
dimethylformamide	ME804052	1.75	1.60	0.07
3-Buten-1-amine	ME804118	1.78	1.58	0.06
MW_467.30117@RT_1.989	ME803933	1.80	1.59	0.04
C8 H28 N7 O P3 S	ME804274	1.79	1.61	0.04
DEOXYCYTIDINE	ME804053	1.78	1.60	0.04
C10 H17 N O3 S2	ME804276	1.95	1.21	0.10
Prolylglycine	ME803876	1.93	1.22	0.11
C12 H6 Cl N4 O2 P	ME804289	1.97	1.28	0.05
C9 H14 N2 O7 (2)	ME804286	1.96	1.28	0.06
cytosine degenerate	ME804059	1.96	1.28	0.05
ALA-GLU (2)	ME804098	1.94	1.25	0.09
MW_141.93145@RT_12.240	ME803989	1.94	1.27	0.08
MW_230.09040@RT_10.434	ME803973	1.95	1.27	0.07
4-O-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranuronic acid	ME804107	1.98	1.31	0.03
N8-Acetylspermidine (tail)	ME803907	1.98	1.31	0.03
(.+/-.)-1-Amino-2-propanol	ME804142	2.01	1.31	0.00
Ala-Leu	ME804095	2.01	1.32	0.00
1-(sn-glycero-3-phospho)-1D-myo-inositol	ME804135	1.99	1.33	0.01
cytidine	ME804061	1.99	1.35	0.00
MW_214.00900@RT_12.421	ME803976	1.96	1.39	0.01
N6-acetyl-N6-hydroxy-L-lysine	ME803909	1.96	1.39	0.01
Metronidazole	ME803998	1.96	1.37	0.02
epsilon-(gamma-Glutamyl)-lysine (RT = 10.667)	ME804048	1.97	1.38	0.01
"2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose (RT = 8.138)"	ME804129	1.97	1.37	0.01
GUANIDINOSUCCINATE	ME804028	1.97	1.37	0.01
C22 H19 N O S	ME804228	1.92	1.38	0.04
5-Acetamidopentanoic acid	ME804106	1.91	1.40	0.04
HC blue 2	ME804026	1.91	1.40	0.04
Glu-Glu	ME804039	1.94	1.38	0.03
MW_324.15331@RT_13.690	ME803948	1.94	1.37	0.03
C11 H15 N O7	ME804225	1.93	1.41	0.02
C4 H8 N4 O2 S	ME804244	1.94	1.39	0.02
C10 H18 N2 O5 P2 S	ME804260	1.93	1.39	0.03
C4 H13 O P3 S	ME804278	1.93	1.40	0.03
C9 H14 N2 O5	ME804156	1.92	1.32	0.07
C9 H28 N5 O3 P3 S	ME804295	1.93	1.30	0.07
C4 H10 N9 O2 P	ME804234	1.95	1.33	0.04
convicine	ME804068	1.94	1.33	0.05
saccharopine	ME803868	1.94	1.33	0.05
Aceglutamide	ME804102	1.97	1.34	0.02
2^-deamino-2^-hydroxy-6^-dehydroparomamine	ME804130	1.95	1.35	0.03
MW_349.14851@RT_11.447	ME803946	1.95	1.35	0.03
C5 Carnitines	ME804080	1.93	1.36	0.04
MW_248.10026@RT_9.781	ME803968	1.92	1.35	0.06
N-acetyllysine	ME803913	1.92	1.36	0.05
N-Acetyl-1-aspartylglutamic acid	ME803916	1.89	1.35	0.08
Nudifloramide	ME803902	1.91	1.35	0.07
C5 H9 N O8	ME804287	1.88	1.47	0.03
C11 H7 Cl N9 O P S3	ME804288	1.87	1.48	0.04
C8 H6 N10 P2 S4	ME804291	1.86	1.47	0.04
MW_486.20679@RT_13.608	ME803931	1.86	1.47	0.05
epsilon-(gamma-Glutamyl)-lysine (RT = 11.658)	ME804047	1.91	1.49	0.00
acetylcarnitine	ME804100	1.90	1.50	0.00
N~2~-Acetyl-L-ornithine	ME803901	1.90	1.49	0.00
C11 H21 O10 P3	ME804253	1.90	1.48	0.01
C3 H2 N2 O3 P2	ME804235	1.90	1.48	0.01
C16 H11 P S3	ME804270	1.89	1.48	0.02
MW_260.13721@RT_6.892	ME803962	1.89	1.48	0.02
Pipecolate	ME803889	1.87	1.51	0.02
alpha-Ketoglutaric acid degenerate (2)	ME804093	1.88	1.50	0.02
C8 H17 N3 O3	ME804220	1.87	1.50	0.02
MW_318.10622@RT_11.197	ME803950	1.87	1.49	0.03
DEOXYCARNITINE (2)	ME804055	1.88	1.49	0.02
C11 H9 N9 S5	ME804272	1.88	1.49	0.02
C7 H8 N2 O P2 S	ME804269	1.88	1.49	0.02
MW_331.18574@RT_9.885	ME803947	1.89	1.51	0.01
C9 H15 N3 O6	ME804154	1.89	1.51	0.01
C6 H15 N O6	ME804181	1.89	1.51	0.01
C7 H16 Br N9 S	ME804182	1.89	1.51	0.01
MW_249.03075@RT_12.337	ME803964	1.88	1.51	0.01
Calystegin B2	ME804078	1.88	1.51	0.01
guanine	ME804027	1.88	1.51	0.01
Aspartame	ME804086	1.89	1.52	0.00
Farampator	ME804044	1.89	1.52	0.00
MW_321.06957@RT_13.811	ME803949	1.88	1.53	0.00
PANTOTHENATE	ME803894	1.88	1.53	0.00
C9 H22 N8 O3 P2	ME804279	1.88	1.44	0.05
C10 H10 Cl N6 P3 S4	ME804297	1.89	1.42	0.05
C H4 Cl N9 O	ME804294	1.89	1.43	0.04
creatine	ME804066	1.95	1.41	0.00
MW_296.04943@RT_12.425	ME803957	1.95	1.41	0.01
MW_357.19331@RT_14.070	ME803945	1.95	1.41	0.01
C10 H19 N3 O5	ME804218	1.93	1.43	0.01
C13 H27 N3 S2	ME804246	1.93	1.43	0.02
MW_245.17390@RT_13.879	ME803969	1.94	1.42	0.00
MW_255.02291@RT_12.423	ME803963	1.94	1.43	0.01
Succinyladenosine	ME803864	1.94	1.43	0.00
3-ureidopropionate	ME804116	1.94	1.43	0.00
Butyrylcarnitine	ME804081	1.94	1.43	0.00
MW_275.13687@RT_8.237	ME803959	1.89	1.44	0.03
C2 H5 N6 O9 P3 S2	ME804267	1.89	1.46	0.03
C8 H12 N2 O7	ME804285	1.89	1.45	0.03
Acetylarginine	ME804101	1.90	1.46	0.02
C7 H15 N O2 P2 S2	ME804280	1.90	1.46	0.02
Benzoxazolone	ME804084	1.90	1.45	0.03
C21 H25 N5 O P2	ME804257	1.90	1.45	0.02
MW_174.13701@RT_11.699	ME803985	1.91	1.47	0.00
C6 H2 O4	ME804192	1.92	1.47	0.00
Pregabalin	ME803881	1.92	1.47	0.00
Fructoselysine	ME804042	1.91	1.43	0.02
MW_237.03086@RT_11.836	ME803970	1.92	1.44	0.02
Pro-Hyp (2)	ME803880	1.92	1.44	0.01
"2,5-Furandicarboxylic acid"	ME804127	1.91	1.45	0.02
C6 H16 N9 O5 P	ME804233	1.91	1.44	0.02
MW_192.14765@RT_5.742	ME803981	1.93	1.45	0.00
"N,N,N-TRIMETHYLLYSINE"	ME803919	1.93	1.45	0.00
C5 H4 O4 (3)	ME804226	1.93	1.44	0.01
carnitine	ME804076	1.93	1.44	0.00
MW_273.03346@RT_12.439	ME803960	1.92	1.45	0.00
alanine	ME804094	1.92	1.45	0.00
Hnv	ME804020	1.92	1.45	0.00
Thiamine	ME803862	1.92	1.45	0.01
C8 H8 N3 O5 P	ME804232	1.92	1.45	0.01
betaine	ME804083	1.92	1.45	0.01
C6 H11 N O7	ME804153	1.92	1.45	0.01
Pro-Hyp	ME803879	1.91	1.46	0.01
citrate	ME804071	1.92	1.46	0.00
MW_311.96380@RT_12.332	ME803952	1.92	1.46	0.01
MW_406.02362@RT_12.452	ME803937	1.92	1.46	0.01
C8 H18 N2 O2	ME804255	1.82	1.43	0.10
Piracetam (2)	ME803884	1.83	1.42	0.10
C42 H84 N O7 P	ME804231	1.85	1.43	0.08
N-ACETYLPUTRESCINE	ME803912	1.85	1.41	0.09
phosphocholine	ME803890	1.80	1.46	0.10
MW_303.17938@RT_10.309	ME803953	1.83	1.47	0.08
Paramethadione	ME803893	1.84	1.45	0.08
Pipecolinic acid (tail) (2)	ME803888	1.83	1.38	0.12
L-allysine	ME804011	1.87	1.36	0.10
C7 H12 N2 O5	ME804167	1.87	1.38	0.08
cis-aconitate	ME804072	1.87	1.39	0.08
CIS-4-HYDROXY-D-PROLINE	ME804073	1.80	1.27	0.20
Imafen	ME804016	1.82	1.30	0.17
C8-Carnitine	ME804079	1.84	1.25	0.17
Pirbuterol	ME803882	1.86	1.27	0.14
C22 H35 N5	ME804256	1.87	1.26	0.14
N-Acetyl-L-histidine	ME803914	1.86	1.26	0.15
C11 H12 N6 O	ME804178	1.84	1.33	0.14
MW_420.30988@RT_1.761	ME803935	1.85	1.32	0.13
MW_786.65939@RT_1.834	ME803927	1.88	1.32	0.11
nitrilotriacetic acid	ME803905	1.89	1.29	0.12
C11 H14 O7 S	ME804190	1.73	1.38	0.20
C7 H17 N O7 P2	ME804263	1.75	1.35	0.20
Glycerophosphocholine	ME804035	1.74	1.34	0.21
Creatinine degenerate	ME804064	1.78	1.32	0.19
C6 H11 N O10	ME804237	1.80	1.35	0.16
C8 H14 N2 O3 (2)	ME804221	1.77	1.36	0.18
MW_375.25189@RT_1.761	ME803943	1.77	1.44	0.14
Stachydrine	ME803866	1.77	1.45	0.14
MW_392.27853@RT_1.761	ME803939	1.79	1.40	0.14
MW_143.10600@RT_15.220	ME803988	1.78	1.41	0.14
MW_317.19505@RT_10.542	ME803951	1.78	1.40	0.15
240I539PWQ	ME804119	1.69	1.43	0.21
C14 H14 Cl N3 O3	ME804206	1.74	1.43	0.17
NPYR	ME803903	1.73	1.42	0.18
histidine	ME804022	1.65	1.89	0.01
taurine	ME803863	1.66	1.89	0.00
MW_196.09328@RT_14.706	ME803980	1.65	1.91	0.01
C11 H19 N3 O7 S2	ME804242	1.64	1.90	0.02
Dehydroglycine	ME804056	1.64	1.90	0.01
serine	ME803867	1.67	1.86	0.01
MW_453.12750@RT_4.804	ME803934	1.65	1.86	0.03
_-L-Glutamyl-L-glutamic acid	ME803849	1.65	1.87	0.02
MW_519.33305@RT_1.876	ME803929	1.64	1.88	0.02
C13 H15 N3 O8	ME804250	1.58	1.97	0.03
C16 H23 N9 O3 P2 S	ME804254	1.59	1.96	0.03
C11 H22 N4 O S4	ME804245	1.61	1.94	0.02
MW_385.19950@RT_14.698	ME803940	1.62	1.95	0.01
Dehydrocycloguanandin	ME804057	1.64	1.92	0.00
Methionine sulfoxide	ME803999	1.64	1.93	0.00
tryptophan	ME803858	1.64	1.94	0.00
4-(Methylthio)-2-oxobutyric acid	ME804114	1.63	1.95	0.00
trans-3-Indoleacrylic acid	ME803859	1.63	1.94	0.00
MW_511.32788@RT_2.070	ME803930	1.70	1.67	0.08
asparagine	ME804087	1.69	1.83	0.01
C7 H3 N O3	ME804239	1.69	1.81	0.02
C12 H23 O7 P	ME804197	1.71	1.81	0.01
MW_297.04530@RT_10.230	ME803956	1.71	1.81	0.00
MW_102.04705@RT_4.869	ME803992	1.70	1.80	0.01
MW_404.15447@RT_11.236	ME803938	1.70	1.81	0.01
N-Benzylformamide	ME803911	1.70	1.81	0.01
2-Hydroxycinnamic acid	ME804121	1.74	1.75	0.00
Golotimod	ME804033	1.74	1.75	0.01
Ala-Leu (2)	ME804096	1.74	1.76	0.01
fagomine	ME804045	1.73	1.76	0.01
4-Hydroxybenzaldehyde	ME804111	1.72	1.80	0.01
phenylalanine	ME803891	1.72	1.79	0.00
C8 H12 N2 O5 S	ME804212	1.72	1.77	0.01
Coumarone	ME804067	1.72	1.78	0.01
leucine/isoleucine	ME804004	1.73	1.77	0.00
Piperidine	ME803885	1.73	1.78	0.00
tyrosine	ME803857	1.73	1.78	0.00
2-Amino-4-methylpyrimidine	ME804123	1.69	1.74	0.05
3-METHYL-L-HISTIDINE	ME804117	1.69	1.77	0.04
C22 H46 N O8 P	ME804210	1.67	1.77	0.06
C6 H22 N6 O6 P2	ME804261	1.67	1.78	0.05
C11 H29 Br N8 O6	ME804199	1.64	1.81	0.06
Guanidinoethyl Sulfonate	ME804029	1.67	1.81	0.04
histidine (tail)	ME804021	1.67	1.83	0.03
MANNOSAMINE/GALACTOSAMINE	ME804001	1.40	1.97	0.18
MW_301.11732@RT_5.003	ME803955	1.57	2.03	0.01
2-formylphenylformamide	ME804122	1.53	2.10	0.01
Pyridoxal	ME803872	1.55	2.08	0.00
Butabarbital	ME804082	1.44	2.16	0.05
C4 H4 N2 O	ME804150	1.43	2.24	0.02
C6 H11 N4 O3 P S	ME804177	1.41	2.30	0.01
(2-butyl-1H-imidazol-4-yl)methanol	ME804141	1.90	0.60	0.45
C15 H30 Br O2 P	ME804236	1.61	1.13	0.43
MW_265.11615@RT_9.534	ME803961	1.63	1.12	0.42
C11 H20 O P2 S2	ME804196	1.59	1.15	0.43
MW_112.06380@RT_9.852	ME803991	1.57	1.18	0.43
2-(2-Ethoxyethoxy)ethanol	ME804124	1.59	1.29	0.36
propionylcarnitine	ME803873	1.57	1.33	0.36
C16 H13 N2 O6 P	ME804158	1.74	1.24	0.26
MFCD00672375	ME803993	1.73	1.27	0.25
C11 H15 N O9	ME804208	1.76	1.29	0.22
C5 H16 N9 O4 P3	ME804200	1.72	1.31	0.25
C15 H11 Cl N6 O2 S	ME804230	1.67	1.35	0.27
5-hydroxypipecolic acid	ME804104	1.67	1.27	0.30
ascorbate	ME804088	1.67	1.31	0.29
C7 H21 Br N8 O5	ME804273	1.68	1.29	0.28
C6 H11 N O7 (2)	ME804162	1.76	1.19	0.28
C15 H24 N2 O13	ME804266	1.73	1.13	0.33
C8 H16 N5 O8 P	ME804214	1.72	1.16	0.32
C9 H16 N2 P2 S	ME804213	1.74	1.17	0.30
Prolylleucine (2)	ME803875	1.73	1.17	0.31
5-Formyl-2-furoic acid	ME804105	1.62	1.24	0.36
C5 H4 O4 (2)	ME804184	1.64	1.25	0.34
C13 H11 N5 O8	ME804262	1.64	1.19	0.37
C10 H15 N O9	ME804180	1.68	1.17	0.35
C6 H7 N O5	ME804149	1.69	1.18	0.34
C11 H17 N O11	ME804193	1.78	1.07	0.32
C6 H14 N9 O6 P	ME804275	1.78	1.07	0.31
C8 H18 O5	ME804151	1.71	1.07	0.37
C12 H18 N2 O8	ME804187	1.74	1.00	0.38
GSSG-13C4_15N2	ME804031	1.73	1.02	0.38
C8 H20 N8 O3 P2	ME804298	1.87	0.85	0.35
Veronal	ME803852	1.88	0.87	0.33
C7 H11 N O6	ME804171	1.87	1.01	0.27
"(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid"	ME804136	1.85	0.99	0.29
C7 H14 N9 O8 P	ME804290	1.86	1.00	0.29
C10 H24 N4 O5 P2	ME804152	1.84	0.96	0.32
Cassyfiline	ME804075	1.85	0.96	0.31
1-Methylimidazoleacetic acid	ME804131	1.88	0.97	0.28
2-Methoxy-5-nitrophenol	ME804120	1.88	0.94	0.30
hercynine (RT = 6.761)	ME804025	1.79	1.00	0.34
C10 H7 N5 O3	ME804227	1.81	0.95	0.35
C9 H19 O7 P	ME804172	1.82	0.93	0.36
C13 H16 N3 O P S	ME804179	1.83	1.12	0.25
OXOPROLINE/PYROGLUTAMATE	ME803897	1.83	1.19	0.22
"4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde"	ME804115	1.96	0.98	0.21
C3 H2 N2 O3 P2 S2	ME804293	1.98	1.15	0.11
C8 H14 N2 O3	ME804203	1.90	1.16	0.17
4-amino-2-hydroxyamino-6-nitrotoluene	ME804113	1.90	1.08	0.21
C9 H8 N6	ME804191	1.94	1.07	0.18
carglumic acid	ME804077	1.95	1.08	0.17
fructosylglycine	ME804041	1.95	1.09	0.16
Imidazolelactate (2)	ME804013	1.98	1.09	0.14
"N,N-Dihydroxy-L-valine"	ME803918	1.95	1.12	0.15
MW_486.17144@RT_6.476	ME803932	2.04	1.27	0.00
MW_276.14328@RT_10.113	ME803958	2.04	1.23	0.02
Octopine	ME803899	2.05	1.23	0.01
Formiminoglutamic Acid	ME804043	2.10	1.16	0.00
C11 H33 N8 O2 P S2	ME804277	2.03	1.19	0.04
niacinamide	ME803906	2.02	1.20	0.05
C5 H18 N8 O8 P2	ME804296	2.07	1.14	0.04
C6 H19 N9 O3 P2	ME804252	2.04	1.16	0.05
MW_248.13723@RT_10.001	ME803966	2.08	1.06	0.07
"N~6~-[(2R)-3,4-Dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine"	ME803900	2.07	1.07	0.08
4-IMIDAZOLEACETATE	ME804110	2.14	0.93	0.09
C11 H11 N7	ME804183	2.15	0.97	0.06
C8 H18 N O6 P	ME804164	2.21	0.96	0.01
choline	ME804074	2.17	1.05	0.00
N-Acetyl-D-quinovosamine	ME803915	2.18	1.02	0.01
C6 H13 N O8	ME804160	2.18	0.62	0.20
Piracetam	ME803883	2.22	0.67	0.15
ALA-GLU	ME804097	2.25	0.64	0.14
Hexaric acid	ME804023	2.23	0.64	0.16
C23 H45 N O7	ME804219	2.18	0.78	0.13
C6 H11 N O8	ME804165	2.18	0.72	0.15
C21 H29 O9 P3	ME804284	2.24	0.79	0.07
C4 H2 N2 O	ME804168	2.28	0.72	0.08
C13 H25 N O3	ME804166	2.02	0.82	0.24
C10 H15 N O8	ME804194	2.01	0.85	0.23
C9 H23 N O P2 S	ME804204	2.01	0.85	0.23
C10 H13 N O8	ME804143	2.05	0.83	0.21
Imidazolelactate	ME804012	2.08	0.81	0.19
Veronal (3)	ME803854	2.11	0.87	0.14
"N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid (2)"	ME803921	2.06	0.95	0.15
"(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"	ME804138	2.05	0.95	0.15
C18 H43 N8 O2 P	ME804222	2.05	0.95	0.15
C6 H10 N2 O	ME804145	2.04	0.89	0.19
C8 H8 N6 O	ME804211	2.04	0.90	0.18
C5 H9 N O6	ME804207	1.99	0.69	0.33
MW_248.10085@RT_8.016	ME803967	2.11	0.77	0.20
C10 H19 N O10	ME804159	2.06	0.71	0.26
C7 H12 N2 O2	ME804146	2.07	0.71	0.25

Factors:

F1	Sample source:embryonic CSF \| Maternal Treatment (injection):PolyIC \| Developmental Timepoint:E12.5 \| Collection Time:3 Hrs
F2	Sample source:embryonic CSF \| Maternal Treatment (injection):saline \| Developmental Timepoint:E12.5 \| Collection Time:3 Hrs
F3	Sample source:mock \| Maternal Treatment (injection):N/A \| Developmental Timepoint:N/A \| Collection Time:N/A

Data matrix