metabolite_name	1A_93_1_328	1A_93_1_331	1A_92_1_327	1A_92_1_330	1A_91_1_326	1A_91_1_329	4a_-1_68_1_446	4a_-2_68_1_447	4a_-1_67_1_444	4a_-2_67_1_445	4a-1_60_1_442	4a-2_60_1_443
D-Arginine	1678	2032	1866	1960	2126	2186	948	1202	990	1724	1352	1216
L-Valine	1648	1648	1350	2316	1992	1480	1024	1106	1490	1226	1706	1436
Creatine	2148	2514	3084	2904	2892	3080	110	850	1570	750	900	1302
Trimethylamine	334	130	0	0	0	118	566	1312	782	1132	1222	1342
Cytidine	0	0	0	0	0	0	2136	5390	6336	4942	5180	4796
Adenosine monophosphate	96	112	90	0	540	108	7608	16584	17370	22174	19546	19856
Adenosine 3_,5_-diphosphate	17774	39590	31048	42806	8724	46536	0	230	196	250	270	316
L-Acetylcarnitine	19280	17064	16432	17416	13820	17570	0	0	0	0	0	0
Guanosine monophosphate	4552	7114	7072	7174	20838	6828	0	0	0	60	0	0
Deoxyadenosine monophosphate	1242	1606	1114	1896	0	1944	0	0	0	0	0	0
Pyrrolidonecarboxylic acid	18106	18506	17446	19446	8362	20722	0	0	0	0	0	0
L-Tyrosine	12872	11892	12656	13046	0	13076	0	0	0	100	0	0
Guanosine	0	0	0	0	0	0	0	3904	168	6264	9484	9012
Inosine	14324	11988	12308	11004	572	15786	0	0	0	0	150	0
Metoprolol	308	220	272	0	724	756	6282	6428	8280	6050	5736	5222
L-Fucose	0	0	0	0	0	0	586	1574	1026	1684	1530	1968
Phosphoric acid	0	0	0	0	158	0	1768	1944	2102	2038	2242	2340
Uridine	0	0	0	0	0	0	4506	9742	3720	3814	7082	6956
Phenylacetaldehyde	2254	2582	2434	2752	1974	2418	0	0	86	0	0	0
Aspartyl-lysine	3888	5036	4410	4516	3372	4272	0	0	0	0	0	0
3-Methylindole	0	0	0	0	0	0	896	3424	1370	1398	3866	4188
Linoleic acid	412	332	428	504	1682	672	638	678	1064	1000	946	474
Spermine	43390	42606	37734	42484	47050	36178	250	3732	7578	13208	14892	13568
Glycerophosphocholine	5096	5574	6720	8274	4964	7782	1454	4452	5992	4328	5596	5010
L-Glutamic acid	556	1196	1142	1388	574	1368	82	216	202	94	240	232
Cytidine monophosphate	2464	2586	2556	2718	2094	3350	560	1104	1710	1176	1532	1652
Omeprazole	0	0	0	0	0	0	692	834	1138	1316	1106	1014
Hypoxanthine	0	0	0	0	0	0	6044	15250	8618	0	19310	21942
Uridine diphosphate-N-acetylglucosamine	106	0	0	0	0	0	1192	994	1678	660	1046	1242
Uracil	0	0	0	0	304	0	182	1618	1648	1340	1412	1360
Uridine 5_-monophosphate	3466	4380	4728	4634	4004	5194	0	0	0	0	0	0
Glutathione	472754	387742	463994	435460	469518	487416	102	1122	266	1376	1324	532
L-Leucine	2060	1970	1452	1704	2652	1440	0	196	0	142	374	122
Adenosine	67130	60510	70696	59562	252	111320	96	234	150	0	314	210
L-Phenylalanine	27126	27804	31070	26546	232	30608	0	122	0	174	264	0
5_-Methylthioadenosine	0	0	0	0	0	114	616	1906	1630	1650	2600	2808
L-Tryptophan	98	172	160	0	174	106	4782	12752	10190	16250	14052	14004
2-Ethyl-2-hydroxybutyric acid	1274	1288	1106	1086	1482	908	516	450	362	456	288	382
Isovalerylcarnitine	22672	20998	19624	20818	25046	20210	0	106	0	0	108	138
Sphingosine	17858	14684	16256	13172	11402	15478	0	68	132	164	0	152
PC_18:1_9Z_18:1_9Z_	0	1604	0	0	0	0	974	1258	4466	2484	9902	7024
PC_16:0_16:0_	0	0	0	0	0	0	1012	0	17708	2754	14136	8902

metabolite_name	Bucket label	RT	Formula	m/z
D-Arginine	174.11176 Da 67.81 s	1.13	C6H14N4O2	175.11903
L-Valine	117.07884 Da 78.21 s	1.3	C5H11NO2	118.08612
Creatine	131.06926 Da 82.43 s	1.37	C4H9N3O2	132.07654
Trimethylamine	59.07385 Da 95.42 s	1.59	C3H9N	60.08113
Cytidine	243.08542 Da 96.12 s	1.6	C9H13N3O5	244.09269
Adenosine monophosphate	347.06332 Da 96.12 s	1.6	C10H14N5O7P	348.07059
Adenosine 3_,5_-diphosphate	427.03111 Da 145.29 s	2.42	C10H15N5O10P2	428.03838
L-Acetylcarnitine	203.11612 Da 147.42 s	2.46	C9H17NO4	204.1234
Guanosine monophosphate	363.05925 Da 149.20 s	2.49	C10H14N5O8P	364.06653
Deoxyadenosine monophosphate	331.06886 Da 151.77 s	2.53	C10H14N5O6P	332.07614
Pyrrolidonecarboxylic acid	129.04249 Da 162.97 s	2.72	C5H7NO3	130.04976
L-Tyrosine	181.07404 Da 233.29 s	3.89	C9H11NO3	182.08132
Guanosine	283.09202 Da 281.30 s	4.69	C10H13N5O5	284.0993
Inosine	268.08141 Da 312.47 s	5.21	C10H12N4O5	269.08869
Metoprolol	267.18408 Da 449.94 s	7.5	C15H25NO3	268.19136
L-Fucose	164.06856 Da 463.12 s	7.72	C6H12O5	165.07583
Phosphoric acid	97.97682 Da 548.95 s	9.15	H3O4P	98.9841
Uridine	244.07157 Da 771.16 s	12.85	C9H12N2O6	245.07885
Phenylacetaldehyde	120.05739 Da 776.02 s	12.93	C8H8O	121.06466
Aspartyl-lysine	261.13684 Da 789.13 s	13.15	C10H19N3O5	262.14411
3-Methylindole	131.07356 Da 846.71 s	14.11	C9H9N	132.08083
Linoleic acid	280.24101 Da 998.79 s	16.65	C18H32O2	281.24828
Spermine	202.21571 Da 57.79 s	0.96	C10H26N4	203.22299
Glycerophosphocholine	257.10280 Da 73.03 s	1.22	C8H20NO6P	258.11008
L-Glutamic acid	147.05315 Da 78.63 s	1.31	C5H9NO4	148.06043
Cytidine monophosphate	323.05245 Da 85.14 s	1.42	C9H14N3O8P	324.05973
Omeprazole	345.11695 Da 96.68 s	1.61	C17H19N3O3S	346.12422
Hypoxanthine	136.03858 Da 98.93 s	1.65	C5H4N4O	137.04579
Uridine diphosphate-N-acetylglucosamine	607.08420 Da 100.61 s	1.68	C17H27N3O17P2	608.09148
Uracil	112.02700 Da 106.38 s	1.77	C4H4N2O2	113.03427
Uridine 5_-monophosphate	324.03634 Da 133.45 s	2.22	C9H13N2O9P	325.04361
Glutathione	307.08446 Da 146.40 s	2.44	C10H17N3O6S	308.09174
L-Leucine	131.09482 Da 212.85 s	3.55	C6H13NO2	132.1021
Adenosine	267.09682 Da 303.98 s	5.07	C10H13N5O4	268.1041
L-Phenylalanine	165.07894 Da 342.84 s	5.71	C9H11NO2	166.08621
5_-Methylthioadenosine	297.08999 Da 356.54 s	5.94	C11H15N5O3S	298.09727
L-Tryptophan	204.08969 Da 364.92 s	6.08	C11H12N2O2	205.09697
2-Ethyl-2-hydroxybutyric acid	132.07829 Da 379.84 s	6.33	C6H12O3	133.08557
Isovalerylcarnitine	245.16249 Da 417.22 s	6.95	C12H23NO4	246.16976
Sphingosine	299.28329 Da 752.59 s	12.54	C18H37NO2	282.27997
PC_18:1_9Z_18:1_9Z_	785.59168 Da 1247.08 s	20.78	C44H84NO8P	786.59895
PC_16:0_16:0_	733.56509 Da 1267.52 s	21.13	C40H80NO8P	734.57237