PATHWAY.SORTORDER	BIOCHEMICAL	SUPER.PATHWAY	SUB.PATHWAY	COMP.ID	PLATFORM	CHEMICAL.ID	RI	MASS	PUBCHEM	CAS	KEGG	Group.HMDB
269.2487_5695	1459	(14 or 15)-methylpalmitate (a17:0 or i17:0)	Lipid	Fatty Acid, Branched	38768	LC/MS Neg	100002945	5695	269.2487	17903417	NA	NA	NA
343.2279_5565	4230	(15:2)-anacardic acid	Xenobiotics	Food Component/Plant	41397	LC/MS Neg	100003472	5565	343.2279	11824131	11034-77-8	NA	HMDB33896
297.2799_5993	1463	(16 or 17)-methylstearate (a19:0 or i19:0)	Lipid	Fatty Acid, Branched	38296	LC/MS Neg	100002356	5993	297.2799	3083779	2724-59-6	NA	HMDB37397
201.0227_3474	4653	(2,4 or 2,5)-dimethylphenol sulfate	Xenobiotics	Food Component/Plant	62533	LC/MS Neg	100020519	3474	201.0227	NA	NA	NA	NA
188.1757_3080	474	(N(1) + N(8))-acetylspermidine	Amino Acid	Polyamine Metabolism	57814	LC/MS Pos Early	100016038	3080	188.1757	NA	NA	NA	NA
248.1493_2400	1690	(R)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	43264	LC/MS Pos Early	100003926	2400	248.1493	53481617	NA	NA	HMDB13127
248.1493_2340	1691	(S)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	52984	LC/MS Pos Early	100009271	2340	248.1493	NA	NA	NA	HMDB13127
464.3136_1566	2526	1-(1-enyl-oleoyl)-GPE (P-18:1)*	Lipid	Lysoplasmalogen	44621	LC/MS Pos Late	100005372	1566	464.3136	NA	NA	NA	NA
766.5745_2154	2503	1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)*	Lipid	Plasmalogen	52689	LC/MS Pos Late	100009014	2154	766.5745	NA	NA	NA	HMDB11220
724.5276_2270	2495	1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)*	Lipid	Plasmalogen	52673	LC/MS Pos Late	100009002	2270	724.5276	NA	NA	NA	HMDB11352
742.5745_2226	2504	1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)*	Lipid	Plasmalogen	52682	LC/MS Pos Late	100009009	2226	742.5745	NA	NA	NA	HMDB11211
700.5276_2351	2492	1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)*	Lipid	Plasmalogen	52677	LC/MS Pos Late	100009069	2351	700.5276	NA	NA	NA	HMDB11343
744.5902_2443	2497	1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)*	Lipid	Plasmalogen	52478	LC/MS Pos Late	100009007	2443	744.5902	NA	NA	NA	NA
702.5432_2600	2491	1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)*	Lipid	Plasmalogen	52477	LC/MS Pos Late	100009005	2600	702.5432	NA	NA	NA	HMDB11342
716.5589_2218	2494	1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)*	Lipid	Plasmalogen	52713	LC/MS Pos Late	100009160	2218	716.5589	NA	NA	NA	HMDB11207
718.5745_2454	2493	1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)*	Lipid	Plasmalogen	52716	LC/MS Pos Late	100009162	2454	718.5745	11146967	NA	NA	HMDB11206
480.3449_1547	2523	1-(1-enyl-palmitoyl)-GPC (P-16:0)*	Lipid	Lysoplasmalogen	52474	LC/MS Pos Late	100002875	1547	480.3449	10917802	NA	NA	HMDB10407
438.2979_1558	2524	1-(1-enyl-palmitoyl)-GPE (P-16:0)*	Lipid	Lysoplasmalogen	39270	LC/MS Pos Late	100003000	1558	438.2979	NA	NA	NA	NA
752.5589_2511	2508	1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)*	Lipid	Plasmalogen	52475	LC/MS Pos Late	100008999	2511	752.5589	9547058	NA	NA	HMDB05779
728.5589_2633	2500	1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)*	Lipid	Plasmalogen	52748	LC/MS Pos Late	100009225	2633	728.5589	NA	NA	NA	HMDB11376
730.5745_2950	2499	1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1)	Lipid	Plasmalogen	52614	LC/MS Pos Late	100008919	2950	730.5745	NA	144371-68-6	NA	HMDB11375
466.3292_1649	2528	1-(1-enyl-stearoyl)-GPE (P-18:0)*	Lipid	Lysoplasmalogen	39271	LC/MS Pos Late	100003001	1649	466.3292	NA	NA	NA	NA
204.9812_1709	5309	1,2,3-benzenetriol sulfate (2)	Xenobiotics	Chemical	48762	LC/MS Neg	100006374	1709	204.9812	NA	NA	NA	NA
782.5694_2006	2087	1,2-dilinoleoyl-GPC (18:2/18:2)	Lipid	Phosphatidylcholine (PC)	52603	LC/MS Pos Late	100008903	2006	782.5694	5288075	998-06-1	NA	HMDB08138
740.5225_2083	2169	1,2-dilinoleoyl-GPE (18:2/18:2)*	Lipid	Phosphatidylethanolamine (PE)	53174	LC/MS Pos Late	100009217	2083	740.5225	9546812	NA	NA	HMDB09093
734.5694_2365	2010	1,2-dipalmitoyl-GPC (16:0/16:0)	Lipid	Phosphatidylcholine (PC)	19130	LC/MS Pos Late	100000657	2365	734.5694	452110	63-89-8	NA	HMDB00564
209.068_1985	4142	1,3,7-trimethylurate	Xenobiotics	Xanthine Metabolism	34404	LC/MS Neg	100001397	1985	209.068	79437	5415-44-1	C16361	HMDB02123
195.0524_1671.4	4139	1,3-dimethylurate	Xenobiotics	Xanthine Metabolism	32391	LC/MS Neg	100001106	1671.4	195.0524	70346	944-73-0	NA	HMDB01857
163.0612_802	1068	1,5-anhydroglucitol (1,5-AG)	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	20675	LC/MS Neg	100000580	802	163.0612	64960	154-58-5	C07326	HMDB02712
195.0524_1578.6	4140	1,7-dimethylurate	Xenobiotics	Xanthine Metabolism	34400	LC/MS Neg	100001399	1578.6	195.0524	91611	33868-03-0	C16356	HMDB11103
267.233_5555	1356	10-heptadecenoate (17:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	33971	LC/MS Neg	100001278	5555	267.233	5312435	29743-97-3	NA	HMDB60038
295.2643_5780	1364	10-nonadecenoate (19:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	33972	LC/MS Neg	100001277	5780	295.2643	5312513	73033-09-7	NA	HMDB13622
183.1391_5085.8	1333	10-undecenoate (11:1n1)	Lipid	Medium Chain Fatty Acid	32497	LC/MS Neg	100001197	5085.8	183.1391	14891	1333-28-4	C13910	HMDB33724
313.2384_5137	1789	12,13-DiHOME	Lipid	Fatty Acid, Dihydroxy	38395	LC/MS Neg	62	5137	313.2384	10236635	263399-35-5	C14829	HMDB04705
295.2283_5275	1764	13-HODE + 9-HODE	Lipid	Fatty Acid, Monohydroxy	37752	LC/MS Neg	100002196	5275	295.2283	43013	NA	NA	NA
383.1534_4240	2998	16a-hydroxy DHEA 3-sulfate	Lipid	Androgenic Steroids	38168	LC/MS Neg	100002126	4240	383.1534	NA	NA	NA	NA
271.2279_5236.2	1760	16-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	39609	LC/MS Neg	100002953	5236.2	271.2279	10466	506-13-8	C18218	HMDB06294
509.2756_5071.9	2920	17alpha-hydroxypregnanolone glucuronide	Lipid	Pregnenolone Steroids	47403	LC/MS Neg	100005418	5071.9	509.2756	NA	NA	NA	NA
457.2361_5499	2298	1-arachidonoyl-GPA (20:4)	Lipid	Lysophospholipid	46325	LC/MS Neg	100004442	5499	457.2361	NA	799268-65-8	NA	NA
544.3398_1460	2337	1-arachidonoyl-GPC* (20:4)*	Lipid	Lysophospholipid	33228	LC/MS Pos Late	100001551	1460	544.3398	NA	NA	C05208	HMDB10395
502.2928_1470	2382	1-arachidonoyl-GPE (20:4n6)*	Lipid	Lysophospholipid	35186	LC/MS Pos Late	100001571	1470	502.2928	42607465	NA	NA	HMDB11517
619.2889_5482	2422	1-arachidonoyl-GPI* (20:4)*	Lipid	Lysophospholipid	34214	LC/MS Neg	100001654	5482	619.2889	NA	NA	NA	HMDB61690
303.2329_6250	2552	1-arachidonylglycerol (20:4)	Lipid	Monoacylglycerol	34397	LC/MS Neg	100001433	6250	303.2329	5282281	35474-99-8	C13857	HMDB11549
202.1085_2628	334	1-carboxyethylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62558	LC/MS Neg	100020427	2628	202.1085	NA	NA	NA	NA
202.1085_2663	293	1-carboxyethylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62559	LC/MS Neg	100020425	2663	202.1085	NA	NA	NA	NA
236.0928_2844	135	1-carboxyethylphenylalanine	Amino Acid	Phenylalanine Metabolism	62566	LC/MS Neg	100020419	2844	236.0928	NA	NA	NA	NA
252.0877_1846	153	1-carboxyethyltyrosine	Amino Acid	Tyrosine Metabolism	62564	LC/MS Neg	100020421	1846	252.0877	NA	NA	NA	NA
188.0928_2008	357	1-carboxyethylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62562	LC/MS Neg	100020423	2008	188.0928	NA	NA	NA	NA
636.4963_1990	2355	1-cerotoyl-GPC (26:0)*	Lipid	Lysophospholipid	61505	LC/MS Pos Late	100015772	1990	636.4963	NA	NA	NA	HMDB29205
305.2486_6400	2551	1-dihomo-linolenylglycerol (20:3)	Lipid	Monoacylglycerol	48341	LC/MS Neg	100006121	6400	305.2486	NA	NA	NA	NA
174.0561_2862	4705	1H-indole-7-acetic acid	Xenobiotics	Bacterial/Fungal	57783	LC/MS Neg	100004601	2862	174.0561	NA	39689-63-9	NA	NA
187.0401_3930	5137	1-hydroxy-2-naphthalenecarboxylate	Xenobiotics	Drug - Other	38140	LC/MS Neg	100002394	3930	187.0401	6844	86-48-6	C03203	NA
608.465_1907	2349	1-lignoceroyl-GPC (24:0)	Lipid	Lysophospholipid	49617	LC/MS Pos Late	100002873	1907	608.465	NA	325171-59-3	NA	HMDB10405
518.3241_1410	2321	1-linolenoyl-GPC (18:3)*	Lipid	Lysophospholipid	45951	LC/MS Pos Late	100005350	1410	518.3241	NA	NA	NA	HMDB10388
806.5694_1969	2092	1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)*	Lipid	Phosphatidylcholine (PC)	52710	LC/MS Pos Late	100009131	1969	806.5694	NA	NA	NA	HMDB08147
780.5538_1939	2088	1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)*	Lipid	Phosphatidylcholine (PC)	53176	LC/MS Pos Late	100009343	1939	780.5538	NA	NA	NA	HMDB08141
279.2329_6477	2546	1-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	27447	LC/MS Neg	100001040	6477	279.2329	5283469	2277-28-3	NA	NA
433.2361_1441	2294	1-linoleoyl-GPA (18:2)*	Lipid	Lysophospholipid	52690	LC/MS Polar	100009082	1441	433.2361	NA	NA	NA	HMDB07856
520.3398_1465	2319	1-linoleoyl-GPC (18:2)	Lipid	Lysophospholipid	34419	LC/MS Pos Late	100001395	1465	520.3398	11988421	NA	C04100	HMDB10386
478.2928_1482	2370	1-linoleoyl-GPE (18:2)*	Lipid	Lysophospholipid	36600	LC/MS Pos Late	100001570	1482	478.2928	52925130	NA	NA	HMDB11507
507.2728_5516	2409	1-linoleoyl-GPG (18:2)*	Lipid	Lysophospholipid	54885	LC/MS Neg	100009227	5516	507.2728	NA	NA	NA	NA
595.2889_5494	2417	1-linoleoyl-GPI* (18:2)*	Lipid	Lysophospholipid	36594	LC/MS Neg	100001778	5494	595.2889	NA	NA	NA	NA
141.0659_2064	85	1-methyl-4-imidazoleacetate	Amino Acid	Histidine Metabolism	32350	LC/MS Pos Early	100001208	2064	141.0659	75810	2625-49-2	C05828	HMDB02820
168.0779_1227	67	1-methylhistidine	Amino Acid	Histidine Metabolism	30460	LC/MS Neg	100001051	1227	168.0779	92105	332-80-9	C01152	HMDB00001
137.0709_1940	3913	1-methylnicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	27665	LC/MS Pos Early	55	1940	137.0709	10129985	1005-24-9	C02918	HMDB00699
183.0513_1461	4137	1-methylurate	Xenobiotics	Xanthine Metabolism	34395	LC/MS Pos Early	100001400	1461	183.0513	69726	708-79-2	C16359	HMDB03099
165.0418_1568.8	4143	1-methylxanthine	Xenobiotics	Xanthine Metabolism	34389	LC/MS Neg	100001405	1568.8	165.0418	80220	6136-37-4	C16358	HMDB10738
754.5381_1914	1998	1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*	Lipid	Phosphatidylcholine (PC)	53195	LC/MS Pos Late	100009139	1914	754.5381	NA	NA	NA	HMDB07883
706.5381_2147	1994	1-myristoyl-2-palmitoyl-GPC (14:0/16:0)	Lipid	Phosphatidylcholine (PC)	19258	LC/MS Pos Late	100000672	2147	706.5381	129657	69525-80-0	NA	HMDB07869
227.2016_6353.3	2538	1-myristoylglycerol (14:0)	Lipid	Monoacylglycerol	35625	LC/MS Neg	100001618	6353.3	227.2016	79050	75685-84-6	C01885	HMDB11561
766.5381_2200	2165	1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*	Lipid	Phosphatidylethanolamine (PE)	55041	LC/MS Pos Late	100009219	2200	766.5381	NA	NA	NA	HMDB09069
832.5851_2011	2086	1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*	Lipid	Phosphatidylcholine (PC)	52697	LC/MS Pos Late	100009130	2011	832.5851	NA	NA	NA	HMDB08123
790.5381_2119	2168	1-oleoyl-2-docosahexaenoyl-GPE (18:1/22:6)*	Lipid	Phosphatidylethanolamine (PE)	53209	LC/MS Pos Late	100009220	2119	790.5381	NA	NA	NA	NA
742.5381_2270	2162	1-oleoyl-2-linoleoyl-GPE (18:1/18:2)*	Lipid	Phosphatidylethanolamine (PE)	52687	LC/MS Pos Late	100009078	2270	742.5381	9546753	NA	NA	HMDB05349
281.2486_6650	2545	1-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	21184	LC/MS Neg	100000924	6650	281.2486	5283468	111-03-5	NA	HMDB11567
522.3554_1540	2316	1-oleoyl-GPC (18:1)	Lipid	Lysophospholipid	48258	LC/MS Pos Late	100001272	1540	522.3554	16081932	19420-56-5	NA	HMDB02815
480.3085_1554	2368	1-oleoyl-GPE (18:1)	Lipid	Lysophospholipid	35628	LC/MS Pos Late	100001569	1554	480.3085	9547071	89576-29-4	NA	HMDB11506
509.2885_5610	2407	1-oleoyl-GPG (18:1)*	Lipid	Lysophospholipid	45968	LC/MS Neg	100005716	5610	509.2885	NA	NA	NA	NA
597.3045_5599	2415	1-oleoyl-GPI (18:1)	Lipid	Lysophospholipid	36602	LC/MS Neg	100001777	5599	597.3045	NA	NA	NA	NA
754.5381_1850	2041	1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*	Lipid	Phosphatidylcholine (PC)	53180	LC/MS Pos Late	100009345	1850	754.5381	NA	NA	NA	HMDB08008
253.2173_6094	2542	1-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	52431	LC/MS Neg	100008952	6094	253.2173	NA	NA	NA	HMDB11565
494.3241_1450	2307	1-palmitoleoyl-GPC* (16:1)*	Lipid	Lysophospholipid	33230	LC/MS Pos Late	100001511	1450	494.3241	24779461	NA	NA	HMDB10383
782.5694_2091	2028	1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)	Lipid	Phosphatidylcholine (PC)	52462	LC/MS Pos Late	100008914	2091	782.5694	10747814	35418-58-7	NA	HMDB07982
740.5225_2198	2139	1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*	Lipid	Phosphatidylethanolamine (PE)	52464	LC/MS Pos Late	100008990	2198	740.5225	9546800	NA	NA	HMDB05323
876.5597_2567	2252	1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*	Lipid	Phosphatidylinositol (PI)	52467	LC/MS Pos Late	100008993	2567	876.5597	NA	NA	NA	HMDB09789
784.5851_2199	2024	1-palmitoyl-2-dihomo-linolenoyl-GPC (16:0/20:3n3 or 6)*	Lipid	Phosphatidylcholine (PC)	52454	LC/MS Pos Late	100008985	2199	784.5851	NA	NA	NA	NA
806.5694_2023	2034	1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)	Lipid	Phosphatidylcholine (PC)	52610	LC/MS Pos Late	100008915	2023	806.5694	6441886	59403-54-2	NA	HMDB07991
764.5225_2119	2141	1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*	Lipid	Phosphatidylethanolamine (PE)	52465	LC/MS Pos Late	100008991	2119	764.5225	9546799	NA	NA	HMDB05324
758.5694_2160	2017	1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)	Lipid	Phosphatidylcholine (PC)	42446	LC/MS Pos Late	1537	2160	758.5694	5287971	40811-94-7	NA	HMDB07973
716.5225_2275	2136	1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)	Lipid	Phosphatidylethanolamine (PE)	42449	LC/MS Pos Late	100001870	2275	716.5225	9546747	NA	NA	HMDB05322
852.5597_2730	2250	1-palmitoyl-2-linoleoyl-GPI (16:0/18:2)	Lipid	Phosphatidylinositol (PI)	52450	LC/MS Pos Late	1528	2730	852.5597	NA	NA	NA	HMDB09784
760.5851_2358	2014	1-palmitoyl-2-oleoyl-GPC (16:0/18:1)	Lipid	Phosphatidylcholine (PC)	52461	LC/MS Pos Late	1539	2358	760.5851	6436017	26853-31-6;26853-31-6	NA	HMDB07972
718.5381_2509	2134	1-palmitoyl-2-oleoyl-GPE (16:0/18:1)	Lipid	Phosphatidylethanolamine (PE)	19263	LC/MS Pos Late	1526	2509	718.5381	5283496	26662-94-2	NA	HMDB05320
854.5753_3140	2248	1-palmitoyl-2-oleoyl-GPI (16:0/18:1)*	Lipid	Phosphatidylinositol (PI)	52669	LC/MS Pos Late	100009066	3140	854.5753	NA	NA	NA	HMDB09783
732.5538_2160	2011	1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*	Lipid	Phosphatidylcholine (PC)	52470	LC/MS Pos Late	100008984	2160	732.5538	NA	NA	NA	HMDB07969
762.6007_2653	2012	1-palmitoyl-2-stearoyl-GPC (16:0/18:0)	Lipid	Phosphatidylcholine (PC)	52616	LC/MS Pos Late	100008921	2653	762.6007	NA	59403-51-9	NA	HMDB07970
496.3398_1525	2305	1-palmitoyl-GPC (16:0)	Lipid	Lysophospholipid	33955	LC/MS Pos Late	100001263	1525	496.3398	86554	17364-16-8	NA	HMDB10382
454.2928_1544	2359	1-palmitoyl-GPE (16:0)	Lipid	Lysophospholipid	35631	LC/MS Pos Late	100001567	1544	454.2928	9547069	53862-35-4	NA	HMDB11503
483.2728_5570	2403	1-palmitoyl-GPG (16:0)*	Lipid	Lysophospholipid	45970	LC/MS Neg	100005717	5570	483.2728	3300276	NA	NA	NA
571.2889_5564	2410	1-palmitoyl-GPI* (16:0)	Lipid	Lysophospholipid	35305	LC/MS Neg	100001655	5564	571.2889	NA	NA	NA	HMDB61695
259.0925_2006	88	1-ribosyl-imidazoleacetate*	Amino Acid	Histidine Metabolism	61868	LC/MS Pos Early	100001668	2006	259.0925	5117448	29605-99-0	C05131	HMDB02331
810.6007_2300	2062	1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)	Lipid	Phosphatidylcholine (PC)	42450	LC/MS Pos Late	100001869	2300	810.6007	16219824	35418-59-8	NA	HMDB08048
768.5538_2424	2156	1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)	Lipid	Phosphatidylethanolamine (PE)	52447	LC/MS Pos Late	100008977	2424	768.5538	5289133	NA	NA	HMDB09003
904.591_3000	2267	1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)	Lipid	Phosphatidylinositol (PI)	52449	LC/MS Pos Late	100000616	3000	904.591	NA	383907-33-3	NA	HMDB09815
834.6013_2197	2068	1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)	Lipid	Phosphatidylcholine (PC)	52611	LC/MS Pos Late	100008916	2197	834.6013	NA	59403-52-0	NA	HMDB08057
792.5538_2317	2160	1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*	Lipid	Phosphatidylethanolamine (PE)	52466	LC/MS Pos Late	100008992	2317	792.5538	9546798	NA	NA	HMDB05334
786.6007_2380	2054	1-stearoyl-2-linoleoyl-GPC (18:0/18:2)*	Lipid	Phosphatidylcholine (PC)	52452	LC/MS Pos Late	100008980	2380	786.6007	NA	NA	NA	HMDB08039
744.5538_2522	2151	1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*	Lipid	Phosphatidylethanolamine (PE)	52446	LC/MS Pos Late	100008976	2522	744.5538	9546749	NA	NA	HMDB08994
880.591_3185	2256	1-stearoyl-2-linoleoyl-GPI (18:0/18:2)	Lipid	Phosphatidylinositol (PI)	52468	LC/MS Pos Late	100008994	3185	880.591	NA	NA	NA	HMDB09809
788.6164_2644	2051	1-stearoyl-2-oleoyl-GPC (18:0/18:1)	Lipid	Phosphatidylcholine (PC)	52438	LC/MS Pos Late	100008904	2644	788.6164	NA	56421-10-4	NA	HMDB08038
746.5694_2858	2148	1-stearoyl-2-oleoyl-GPE (18:0/18:1)	Lipid	Phosphatidylethanolamine (PE)	42448	LC/MS Pos Late	100001856	2858	746.5694	NA	NA	NA	HMDB08993
775.5495_717	2241	1-stearoyl-2-oleoyl-GPG (18:0/18:1)	Lipid	Phosphatidylglycerol (PG)	52623	LC/MS Polar	100001866	717	775.5495	NA	322647-48-3	NA	NA
882.6066_3711	2255	1-stearoyl-2-oleoyl-GPI (18:0/18:1)*	Lipid	Phosphatidylinositol (PI)	52726	LC/MS Pos Late	100009181	3711	882.6066	NA	NA	NA	NA
790.5593_3000	2221	1-stearoyl-2-oleoyl-GPS (18:0/18:1)	Lipid	Phosphatidylserine (PS)	19265	LC/MS Pos Late	100000639	3000	790.5593	9547087	NA	NA	HMDB10163
524.3711_1606	2314	1-stearoyl-GPC (18:0)	Lipid	Lysophospholipid	33961	LC/MS Pos Late	100001271	1606	524.3711	497299	19420-57-6	NA	HMDB10384
482.3241_1626	2366	1-stearoyl-GPE (18:0)	Lipid	Lysophospholipid	42398	LC/MS Pos Late	100001461	1626	482.3241	9547068	69747-55-3	NA	HMDB11130
511.3041_5816	2405	1-stearoyl-GPG (18:0)	Lipid	Lysophospholipid	34437	LC/MS Neg	100001462	5816	511.3041	NA	NA	NA	NA
599.3202_5794	2413	1-stearoyl-GPI (18:0)	Lipid	Lysophospholipid	19324	LC/MS Neg	100000656	5794	599.3202	NA	796963-93-4	NA	HMDB61696
133.0506_787	365	2,3-dihydroxy-2-methylbutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	57547	LC/MS Neg	100010869	787	133.0506	301941	14868-24-7	NA	HMDB29576
177.0227_1156	383	2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	62805	LC/MS Neg	100020893	1156	177.0227	NA	NA	NA	NA
133.0506_1050	4254	2,3-dihydroxyisovalerate	Xenobiotics	Food Component/Plant	38276	LC/MS Polar	100002417	1050	133.0506	677	1756-18-9	C04039	HMDB12141
239.9972_2612	4259	2,8-quinolinediol sulfate	Xenobiotics	Food Component/Plant	48691	LC/MS Neg	100004321	2612	239.9972	NA	NA	NA	NA
245.0671_3935	2925	21-hydroxypregnenolone disulfate	Lipid	Pregnenolone Steroids	46115	LC/MS Neg	100001999	3935	245.0671	134595	1164-98-3	NA	NA
230.0129_2251	4749	2-acetamidophenol sulfate	Xenobiotics	Drug - Analgesics, Anesthetics	48580	LC/MS Neg	100006190	2251	230.0129	181671	40712-60-5	NA	NA
160.0615_3500	114	2-aminoadipate	Amino Acid	Lysine Metabolism	6146	LC/MS Polar	381	3500	160.0615	469	542-32-5;1118-90-7	C00956	HMDB00510
104.0706_2059	499	2-aminobutyrate	Amino Acid	Glutathione Metabolism	42374	LC/MS Pos Early	1128	2059	104.0706	439691	1492-24-6	C02261	HMDB00650
146.1176_3160	1571	2-aminoheptanoate	Lipid	Fatty Acid, Amino	43761	LC/MS Pos Early	100004542	3160	146.1176	227939	1115-90-8	NA	NA
160.1332_750	1576	2-aminooctanoate	Lipid	Fatty Acid, Amino	43343	LC/MS Pos Late	100004227	750	160.1332	69522	644-90-6	NA	HMDB00991
188.0023_1677	5208	2-aminophenol sulfate	Xenobiotics	Chemical	43266	LC/MS Neg	100004322	1677	188.0023	181670	NA	NA	HMDB61116
227.0673_1586	3838	2'-deoxyuridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	52602	LC/MS Neg	536	1586	227.0673	13712	951-78-0	C00526	HMDB00012
201.0227_3416	4088	2-ethylphenylsulfate	Xenobiotics	Benzoate Metabolism	36847	LC/MS Neg	100001809	3416	201.0227	NA	NA	NA	NA
131.0714_1800	336	2-hydroxy-3-methylvalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	36746	LC/MS Neg	100001541	1800	131.0714	164623	488-15-3	NA	HMDB00317
246.0078_1674	4741	2-hydroxyacetaminophen sulfate*	Xenobiotics	Drug - Analgesics, Anesthetics	33173	LC/MS Neg	100001791	1674	246.0078	86290013	NA	NA	NA
327.2905_5990	1733	2-hydroxyarachidate*	Lipid	Fatty Acid, Monohydroxy	61700	LC/MS Neg	100019892	5990	327.2905	5225199	NA	NA	NA
355.3218_6384	1734	2-hydroxybehenate	Lipid	Fatty Acid, Monohydroxy	57663	LC/MS Neg	100015637	6384	355.3218	193484	NA	NA	NA
103.0401_1258	501	2-hydroxybutyrate/2-hydroxyisobutyrate	Amino Acid	Glutathione Metabolism	52281	LC/MS Polar	100008928	1258	103.0401	NA	NA	NA	NA
187.134_4840	1727	2-hydroxydecanoate	Lipid	Fatty Acid, Monohydroxy	42489	LC/MS Neg	100004089	4840	187.134	21488	5393-81-7	NA	NA
261.0227_4372	4161	2-hydroxyfluorene sulfate	Xenobiotics	Tobacco Metabolite	62528	LC/MS Neg	100020585	4372	261.0227	NA	NA	NA	NA
131.0339_958	1484	2-hydroxyglutarate	Lipid	Fatty Acid, Dicarboxylate	37253	LC/MS Pos Early	100002070	958	131.0339	43	40951-21-1	C02630	HMDB0059655
194.0459_2184	4042	2-hydroxyhippurate (salicylurate)	Xenobiotics	Benzoate Metabolism	18281	LC/MS Neg	1869	2184	194.0459	10253	487-54-7	C07588	HMDB00840
221.1183_3462	4756	2-hydroxyibuprofen	Xenobiotics	Drug - Analgesics, Anesthetics	43330	LC/MS Neg	100004169	3462	221.1183	10443535	51146-55-5	NA	HMDB60920
215.1653_5211	1728	2-hydroxylaurate	Lipid	Fatty Acid, Monohydroxy	52916	LC/MS Neg	100008934	5211	215.1653	97783	2984-55-6	NA	NA
381.3374_6345	1736	2-hydroxynervonate*	Lipid	Fatty Acid, Monohydroxy	61698	LC/MS Neg	100015638	6345	381.3374	5312783	NA	NA	NA
159.1027_3736.8	1726	2-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	22036	LC/MS Neg	100000743	3736.8	159.1027	94180	617-73-2	NA	HMDB02264
271.2279_5511.2	1730	2-hydroxypalmitate	Lipid	Fatty Acid, Monohydroxy	35675	LC/MS Neg	100001579	5511.2	271.2279	92836	764-67-0	NA	HMDB31057
299.2592_5695	1732	2-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	17945	LC/MS Neg	1239	5695	299.2592	69417	629-22-1	C03045	NA
175.0612_2605	4262	2-isopropylmalate	Xenobiotics	Food Component/Plant	15667	LC/MS Polar	100000409	2605	175.0612	77	3237-44-3	C02504	HMDB00402
177.0405_1900	4583	2-keto-3-deoxy-gluconate	Xenobiotics	Food Component/Plant	48141	LC/MS Polar	100005946	1900	177.0405	161227	17510-99-5	C00204	HMDB01353
279.2329_6250	2561	2-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	32506	LC/MS Neg	100000987	6250	279.2329	5365676	3443-82-1	NA	HMDB11538
356.0987_1633	4743	2-methoxyacetaminophen glucuronide*	Xenobiotics	Drug - Analgesics, Anesthetics	33161	LC/MS Neg	100001795	1633	356.0987	14367271	NA	NA	NA
260.0234_1949	4742	2-methoxyacetaminophen sulfate*	Xenobiotics	Drug - Analgesics, Anesthetics	47031	LC/MS Neg	100001793	1949	260.0234	86290014	NA	NA	NA
218.9969_1863	5311	2-methoxyresorcinol sulfate	Xenobiotics	Chemical	48445	LC/MS Neg	100006184	1863	218.9969	NA	1446269-78-8	NA	NA
246.17_3050	338	2-methylbutyrylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	45095	LC/MS Pos Early	100001509	3050	246.17	6426901	31023-25-3	NA	HMDB00378
160.0968_2000	340	2-methylbutyrylglycine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	31928	LC/MS Pos Early	100001155	2000	160.0968	193872	52320-67-9	NA	HMDB00339
205.0354_575	1301	2-methylcitrate/homocitrate	Energy	TCA Cycle	52282	LC/MS Neg	100008929	575	205.0354	NA	NA	NA	NA
262.1285_2440	1310	2-methylmalonylcarnitine (C4-DC)	Lipid	Fatty Acid Synthesis	35482	LC/MS Pos Early	100001596	2440	262.1285	53481628	149181-64-6	NA	HMDB13133
120.0655_1652	15	2-methylserine	Amino Acid	Glycine, Serine and Threonine Metabolism	53229	LC/MS Pos Early	100009246	1652	120.0655	94309	NA	C02115	NA
223.0071_3658	5273	2-naphthol sulfate	Xenobiotics	Chemical	62520	LC/MS Neg	100020515	3658	223.0071	74428	NA	NA	NA
281.2486_6500	2560	2-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	21232	LC/MS Neg	100000943	6500	281.2486	5319879	3443-84-3	NA	HMDB11537
258.1085_2411	3864	2'-O-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	57554	LC/MS Pos Early	100010895	2411	258.1085	150971	2140-72-9	NA	NA
257.0779_1831	3826	2'-O-methyluridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	57655	LC/MS Neg	100010896	1831	257.0779	102212	2140-76-3	NA	NA
174.0873_1760	421	2-oxoarginine*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	55072	LC/MS Pos Early	100002784	1760	174.0873	558	663193	C03771	HMDB04225
568.3256_5720	2308	2-palmitoleoyl-GPC* (16:1)*	Lipid	Lysophospholipid	47118	LC/MS Neg	100001561	5720	568.3256	NA	NA	NA	HMDB10383
255.2329_6400	2557	2-palmitoylglycerol (16:0)	Lipid	Monoacylglycerol	33419	LC/MS Neg	100001048	6400	255.2329	123409	23470-00-0	NA	HMDB11533
570.3413_6215	2306	2-palmitoyl-GPC* (16:0)*	Lipid	Lysophospholipid	35253	LC/MS Neg	100001562	6215	570.3413	15061532	NA	NA	HMDB61702
100.0757_1675	4167	2-piperidinone	Xenobiotics	Food Component/Plant	43400	LC/MS Pos Early	100004295	1675	100.0757	12665	675-20-7	NA	HMDB11749
480.3096_6350	2367	2-stearoyl-GPE (18:0)*	Lipid	Lysophospholipid	41220	LC/MS Neg	100003901	6350	480.3096	NA	NA	NA	HMDB11129
165.0557_1980	4129	3-(3-hydroxyphenyl)propionate	Xenobiotics	Benzoate Metabolism	35635	LC/MS Neg	100001624	1980	165.0557	91	621-54-5	C11457	HMDB00375
245.0125_1294	4126	3-(3-hydroxyphenyl)propionate sulfate	Xenobiotics	Benzoate Metabolism	45415	LC/MS Neg	100005391	1294	245.0125	187488	86321-32-6	NA	NA
181.0506_1379	167	3-(4-hydroxyphenyl)lactate (HPLA)	Amino Acid	Tyrosine Metabolism	32197	LC/MS Neg	240	1379	181.0506	9378	6482-98-0	C03672	HMDB00755
271.0747_2420	4744	3-(cystein-S-yl)acetaminophen*	Xenobiotics	Drug - Analgesics, Anesthetics	34365	LC/MS Pos Early	100001797	2420	271.0747	5233914	NA	NA	NA
276.0006_2265	4748	3-(methylthio)acetaminophen sulfate*	Xenobiotics	Drug - Analgesics, Anesthetics	62567	LC/MS Neg	100020827	2265	276.0006	NA	NA	NA	NA
311.0707_2094	4738	3-(N-acetyl-L-cystein-S-yl) acetaminophen	Xenobiotics	Drug - Analgesics, Anesthetics	45721	LC/MS Neg	2048	2094	311.0707	83967	52372-86-8	NA	NA
141.0921_3807	4605	3,4-methyleneheptanoate	Xenobiotics	Food Component/Plant	53026	LC/MS Neg	100006651	3807	141.0921	NA	NA	NA	NA
346.1871_4096	1653	3,4-methyleneheptanoylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	52929	LC/MS Neg	100009234	4096	346.1871	NA	NA	NA	NA
195.0524_1418	4141	3,7-dimethylurate	Xenobiotics	Xanthine Metabolism	34399	LC/MS Neg	100001398	1418	195.0524	83126	13087-49-5	C16360	HMDB01982
215.002_2477	5206	3-acetylphenol sulfate	Xenobiotics	Chemical	48693	LC/MS Neg	100004326	2477	215.002	NA	NA	NA	NA
115.0866_2065	419	3-amino-2-piperidone	Amino Acid	Urea cycle; Arginine and Proline Metabolism	62853	LC/MS Pos Early	100020361	2065	115.0866	5200225	1892-22-4	NA	HMDB00323
104.0706_2190	3880	3-aminoisobutyrate	Nucleotide	Pyrimidine Metabolism, Thymine containing	1566	LC/MS Pos Early	1114	2190	104.0706	64956	10569-72-9;214139-20-5	C05145	HMDB03911
415.3218_5398	2882	3beta-hydroxy-5-cholestenoate	Lipid	Sterol	54805	LC/MS Neg	100006370	5398	415.3218	165511	6561-58-6	C17333	NA
373.2748_5205	3153	3b-hydroxy-5-cholenoic acid	Lipid	Secondary Bile Acid Metabolism	43507	LC/MS Neg	100004182	5205	373.2748	92997	5255-17-4	NA	HMDB00308
267.1238_4000	1528	3-carboxy-4-methyl-5-pentyl-2-furanpropionate (3-CMPFP)	Lipid	Fatty Acid, Dicarboxylate	61871	LC/MS Neg	100020004	4000	267.1238	194501	NA	NA	NA
239.0925_2800	1526	3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)	Lipid	Fatty Acid, Dicarboxylate	31787	LC/MS Neg	100001178	2800	239.0925	123979	86879-39-2	NA	HMDB61112
217.0176_3422	4375	3-ethylcatechol sulfate (1)	Xenobiotics	Food Component/Plant	62796	LC/MS Neg	100020851	3422	217.0176	NA	NA	NA	NA
217.0176_3555	4376	3-ethylcatechol sulfate (2)	Xenobiotics	Food Component/Plant	62797	LC/MS Neg	100020852	3555	217.0176	NA	NA	NA	NA
144.0455_3709	4267	3-formylindole	Xenobiotics	Food Component/Plant	62863	LC/MS Neg	100020219	3709	144.0455	10256	NA	C08493	HMDB29737
117.0557_975	344	3-hydroxy-2-ethylpropionate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	32397	LC/MS Neg	100001170	975	117.0557	188979	4374-62-3	NA	HMDB00396
161.0456_2850	2853	3-hydroxy-3-methylglutarate	Lipid	Mevalonate Metabolism	531	LC/MS Polar	112	2850	161.0456	1662	503-49-1	C03761	HMDB00355
161.0455_3131	1489	3-hydroxyadipate*	Lipid	Fatty Acid, Dicarboxylate	62069	LC/MS Polar	100004396	3131	161.0455	151913	NA	NA	HMDB00345
103.0401_1480	1705	3-hydroxybutyrate (BHBA)	Lipid	Ketone Bodies	542	LC/MS Polar	254	1480	103.0401	441	625-72-9	C01089	HMDB00357
162.0761_978	1622	3-hydroxybutyroylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	62064	LC/MS Pos Early	100020211	978	162.0761	NA	NA	NA	NA
367.1147_1745	4153	3-hydroxycotinine glucuronide	Xenobiotics	Tobacco Metabolite	43470	LC/MS Neg	100004494	1745	367.1147	183115	132929-88-5	NA	HMDB01204
187.134_4634.7	1742	3-hydroxydecanoate	Lipid	Fatty Acid, Monohydroxy	22053	LC/MS Neg	100000997	4634.7	187.134	26612	5561-87-5	NA	HMDB02203
131.0714_1725	1739	3-hydroxyhexanoate	Lipid	Fatty Acid, Monohydroxy	53230	LC/MS Neg	100006367	1725	131.0714	151492	10191-24-9	NA	NA
194.0459_1687	4044	3-hydroxyhippurate	Xenobiotics	Benzoate Metabolism	39600	LC/MS Neg	100002122	1687	194.0459	450268	1637-75-8	NA	HMDB06116
274.0027_1047	4045	3-hydroxyhippurate sulfate	Xenobiotics	Benzoate Metabolism	62530	LC/MS Neg	100020410	1047	274.0027	186339	NA	NA	NA
103.0401_1619	364	3-hydroxyisobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1549	LC/MS Polar	111	1619	103.0401	87	2068-83-9	C06001	HMDB00336
215.1653_5175	1745	3-hydroxylaurate	Lipid	Fatty Acid, Monohydroxy	32457	LC/MS Neg	100001112	5175	215.1653	94216	53941-38-1	NA	HMDB00387
243.1966_5335	1746	3-hydroxymyristate	Lipid	Fatty Acid, Monohydroxy	21158	LC/MS Neg	100000882	5335	243.1966	16064	3422-31-9	NA	NA
159.1027_3446	1740	3-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	22001	LC/MS Neg	100000773	3446	159.1027	26613	88930-08-9	NA	HMDB01954
297.2435_5508	1749	3-hydroxyoleate*	Lipid	Fatty Acid, Monohydroxy	61843	LC/MS Neg	100019966	5508	297.2435	NA	NA	NA	NA
442.3527_1406	1697	3-hydroxyoleoylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	61840	LC/MS Pos Late	100019801	1406	442.3527	NA	NA	NA	NA
279.0986_1825	1036	3-hydroxyphenylacetoylglutamine	Peptide	Acetylated Peptides	62733	LC/MS Neg	100019831	1825	279.0986	NA	NA	NA	NA
173.9867_1595.5	5312	3-hydroxypyridine sulfate	Xenobiotics	Chemical	48448	LC/MS Neg	100006098	1595.5	173.9867	NA	1955-23-3	NA	NA
217.1081_1282	1744	3-hydroxysebacate	Lipid	Fatty Acid, Monohydroxy	31943	LC/MS Neg	100001145	1282	217.1081	3017884	73141-46-5	NA	HMDB00350
160.0968_1049	4522	3-hydroxystachydrine*	Xenobiotics	Food Component/Plant	62062	LC/MS Pos Early	100020203	1049	160.0968	442640	NA	NA	NA
299.2592_5674	1778	3-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	52938	LC/MS Neg	100008933	5674	299.2592	5282907	45261-96-9	NA	NA
159.1027_2912	5014	3-hydroxyvalproate	Xenobiotics	Drug - Neurological	57781	LC/MS Neg	100015977	2912	159.1027	134459	58888-84-9	C16651	HMDB13899
212.0023_2222.2	280	3-indoxyl sulfate	Amino Acid	Tryptophan Metabolism	27672	LC/MS Neg	100000467	2222.2	212.0023	10258	2642-37-7	NA	HMDB00682
218.9969_2163	4105	3-methoxycatechol sulfate (1)	Xenobiotics	Benzoate Metabolism	48763	LC/MS Neg	100006375	2163	218.9969	NA	NA	NA	NA
218.9969_2200	4106	3-methoxycatechol sulfate (2)	Xenobiotics	Benzoate Metabolism	48752	LC/MS Neg	100006376	2200	218.9969	NA	NA	NA	NA
246.0442_1722	187	3-methoxytyramine sulfate	Amino Acid	Tyrosine Metabolism	44618	LC/MS Neg	100004634	1722	246.0442	NA	NA	NA	NA
212.0917_2555	185	3-methoxytyrosine	Amino Acid	Tyrosine Metabolism	12017	LC/MS Pos Early	1342	2555	212.0917	1670	300-48-1	NA	HMDB01434
203.002_2790	4074	3-methyl catechol sulfate (1)	Xenobiotics	Benzoate Metabolism	46165	LC/MS Neg	100004112	2790	203.002	NA	NA	NA	NA
203.002_2860	4075	3-methyl catechol sulfate (2)	Xenobiotics	Benzoate Metabolism	46164	LC/MS Neg	100004110	2860	203.002	NA	NA	NA	NA
115.0401_1465	359	3-methyl-2-oxobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	44526	LC/MS Neg	100000936	1465	115.0401	49	3715-29-5	C00141	HMDB00019
129.0557_2064.2	335	3-methyl-2-oxovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15676	LC/MS Neg	100000036	2064.2	129.0557	47	1460-34-0;51829-07-3	C00671	HMDB03736
159.0663_2865	1490	3-methyladipate	Lipid	Fatty Acid, Dicarboxylate	36749	LC/MS Polar	100001765	2865	159.0663	12292	422955	NA	HMDB00555
258.1085_2176	3855	3-methylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	35132	LC/MS Pos Early	100001466	2176	258.1085	159649	21028-20-6	NA	NA
143.035_2700	315	3-methylglutaconate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	38667	LC/MS Polar	100002458	2700	143.035	1551553	5746-90-7	NA	HMDB00522
290.1598_2687	319	3-methylglutarylcarnitine (2)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	46548	LC/MS Pos Early	100005850	2687	290.1598	128145	NA	NA	HMDB00552
170.0924_2670	68	3-methylhistidine	Amino Acid	Histidine Metabolism	15677	LC/MS Pos Early	100000042	2670	170.0924	64969	368-16-1	C01152	HMDB00479
165.0418_1700	4144	3-methylxanthine	Xenobiotics	Xanthine Metabolism	32445	LC/MS Neg	100001108	1700	165.0418	70639	1076-22-8	C16357	HMDB01886
149.0608_2860	4131	3-phenylpropionate (hydrocinnamate)	Xenobiotics	Benzoate Metabolism	15749	LC/MS Neg	100000010	2860	149.0608	107	501-52-0	C05629	HMDB00764
187.0002_590	1085	3-phosphoglycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1414	LC/MS Pos Early	132	590	187.0002	724	80731-10-8	C00597	HMDB00807
133.0608_875	3841	3-ureidopropionate	Nucleotide	Pyrimidine Metabolism, Uracil containing	3155	LC/MS Pos Early	1053	875	133.0608	111	462-88-4	C02642	HMDB00026
178.051_1403	5326	4-acetamidobenzoate	Xenobiotics	Chemical	57585	LC/MS Neg	100009413	1403	178.051	19266	556-08-1	D03836	NA
144.0666_894	483	4-acetamidobutanoate	Amino Acid	Polyamine Metabolism	1558	LC/MS Neg	1113	894	144.0666	18189	3025-96-5	C02946	HMDB03681
150.0561_2173.7	4737	4-acetamidophenol	Xenobiotics	Drug - Analgesics, Anesthetics	12032	LC/MS Neg	1383	2173.7	150.0561	1983	103-90-2	C06804	HMDB01859
326.0881_1400	4740	4-acetamidophenylglucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	15736	LC/MS Neg	100000043	1400	326.0881	83944	120595-80-4	NA	HMDB10316
230.0129_1792	4739	4-acetaminophen sulfate	Xenobiotics	Drug - Analgesics, Anesthetics	37475	LC/MS Neg	2049	1792	230.0129	83939	10066-90-7;32113-41-0	C06804	HMDB59911
215.002_2375	4087	4-acetylphenyl sulfate	Xenobiotics	Benzoate Metabolism	44620	LC/MS Neg	100000711	2375	215.002	4684006	NA	NA	NA
213.0227_3805	4544	4-allylphenol sulfate	Xenobiotics	Food Component/Plant	37181	LC/MS Neg	100001868	3805	213.0227	NA	NA	NA	NA
201.0227_3580	4091	4-ethylphenyl sulfate	Xenobiotics	Benzoate Metabolism	36099	LC/MS Neg	100001756	3580	201.0227	NA	123-07-9	C13637	HMDB62551
146.0924_2320	485	4-guanidinobutanoate	Amino Acid	Guanidino and Acetamido Metabolism	15681	LC/MS Pos Early	100000096	2320	146.0924	500	463-003;463-00-3	C01035	HMDB03464
488.1385_3705	5069	4-hydroxy duloxetine glucuronide*	Xenobiotics	Drug - Psychoactive	62480	LC/MS Neg	100020796	3705	488.1385	NA	NA	NA	HMDB60763
161.0092_3073	1485	4-hydroxy-2-oxoglutaric acid	Lipid	Fatty Acid, Dicarboxylate	40062	LC/MS Polar	100002537	3073	161.0092	599	1187-99-1	C01127	HMDB02070
244.9082_4427	5305	4-hydroxychlorothalonil	Xenobiotics	Chemical	48441	LC/MS Neg	100006082	4427	244.9082	34217	28343-61-5	NA	NA
161.0244_2470	4937	4-hydroxycoumarin	Xenobiotics	Drug - Cardiovascular	37445	LC/MS Neg	100002049	2470	161.0244	54682930	1076-38-6	C20414	NA
164.0554_1141	48	4-hydroxyglutamate	Amino Acid	Glutamate Metabolism	40499	LC/MS Pos Early	100002544	1141	164.0554	439902	2485-33-8	C03079	HMDB01344
194.0459_1475	4046	4-hydroxyhippurate	Xenobiotics	Benzoate Metabolism	35527	LC/MS Neg	100001423	1475	194.0459	151012	2482-25-9	NA	HMDB13678
151.0401_1361	148	4-hydroxyphenylacetate	Amino Acid	Phenylalanine Metabolism	541	LC/MS Neg	144	1361	151.0401	127	156-38-7	C00642	HMDB00020
296.1493_2730	166	4-hydroxyphenylacetatoylcarnitine	Amino Acid	Tyrosine Metabolism	52932	LC/MS Pos Early	100006619	2730	296.1493	NA	NA	NA	NA
179.035_1690	162	4-hydroxyphenylpyruvate	Amino Acid	Tyrosine Metabolism	1669	LC/MS Neg	1141	1690	179.035	979	156-39-8	C01179	HMDB00707
127.0502_2055	89	4-imidazoleacetate	Amino Acid	Histidine Metabolism	32349	LC/MS Pos Early	100001207	2055	127.0502	96215	645-65-8	C02835	HMDB02024
203.002_2412	174	4-methoxyphenol sulfate	Amino Acid	Tyrosine Metabolism	48457	LC/MS Neg	100006262	2412	203.002	NA	3233-60-1	NA	NA
129.0557_2170	295	4-methyl-2-oxopentanoate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	22116	LC/MS Neg	100000551	2170	129.0557	70	816-66-0	C00233	HMDB00695
171.0121_2350	5302	4-methylbenzenesulfonate	Xenobiotics	Chemical	43592	LC/MS Neg	100002390	2350	171.0121	6101	104-15-4	C06677	NA
203.002_2665	4077	4-methylcatechol sulfate	Xenobiotics	Benzoate Metabolism	46146	LC/MS Neg	100004111	2665	203.002	NA	NA	NA	NA
217.0176_2978	4072	4-methylguaiacol sulfate	Xenobiotics	Benzoate Metabolism	48418	LC/MS Neg	100006105	2978	217.0176	NA	756760-43-7	NA	NA
257.1507_3390	1603	4-methylhexanoylglutamine	Lipid	Fatty Acid Metabolism (Acyl Glutamine)	62735	LC/MS Neg	100020631	3390	257.1507	NA	NA	NA	NA
229.0176_3354	4573	4-vinylguaiacol sulfate	Xenobiotics	Food Component/Plant	48442	LC/MS Neg	100006126	3354	229.0176	NA	NA	NA	NA
199.0071_3320	4093	4-vinylphenol sulfate	Xenobiotics	Benzoate Metabolism	36098	LC/MS Neg	100001755	3320	199.0071	6426766	2628-17-3	C05627	HMDB62775
325.1606_2755	111	5-(galactosylhydroxy)-L-lysine	Amino Acid	Lysine Metabolism	43582	LC/MS Pos Early	100002462	2755	325.1606	NA	32448-36-5	NA	NA
127.0513_1637.8	3878	5,6-dihydrothymine	Nucleotide	Pyrimidine Metabolism, Thymine containing	1418	LC/MS Neg	158	1637.8	127.0513	93556	696-04-8	C00906	HMDB00079
113.0357_1120	3834	5,6-dihydrouracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	1559	LC/MS Neg	1125	1120	113.0357	649	504-07-4	C00429	HMDB00076
245.0779_1119	3825	5,6-dihydrouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	61833	LC/MS Neg	100001425	1119	245.0779	94312	1361384	NA	NA
197.068_1710	4146	5-acetylamino-6-amino-3-methyluracil	Xenobiotics	Xanthine Metabolism	34424	LC/MS Polar	100001403	1710	197.068	88299	1196153-01-1	C16366	HMDB04400
225.0629_1424	4147	5-acetylamino-6-formylamino-3-methyluracil	Xenobiotics	Xanthine Metabolism	34401	LC/MS Polar	100001402	1424	225.0629	108214	85438-96-6	C16365	HMDB11105
371.1898_5208	3013	5alpha-androstan-3alpha,17alpha-diol monosulfate	Lipid	Androgenic Steroids	37183	LC/MS Neg	100002008	5208	371.1898	NA	NA	NA	NA
467.265_4930	3035	5alpha-androstan-3alpha,17beta-diol 17-glucuronide	Lipid	Androgenic Steroids	47132	LC/MS Neg	100005396	4930	467.265	NA	NA	NA	NA
225.0697_4275	3034	5alpha-androstan-3alpha,17beta-diol disulfate	Lipid	Androgenic Steroids	37184	LC/MS Neg	100002017	4275	225.0697	NA	NA	NA	NA
371.1898_4925	3032	5alpha-androstan-3alpha,17beta-diol monosulfate (1)	Lipid	Androgenic Steroids	37186	LC/MS Neg	100002018	4925	371.1898	NA	NA	NA	NA
371.1898_5080	3033	5alpha-androstan-3alpha,17beta-diol monosulfate (2)	Lipid	Androgenic Steroids	37185	LC/MS Neg	100006005	5080	371.1898	NA	NA	NA	NA
225.0697_4215	3043	5alpha-androstan-3beta,17alpha-diol disulfate	Lipid	Androgenic Steroids	37187	LC/MS Neg	100002021	4215	225.0697	NA	NA	NA	NA
225.0697_3880	3040	5alpha-androstan-3beta,17beta-diol disulfate	Lipid	Androgenic Steroids	37190	LC/MS Neg	100001987	3880	225.0697	242332	571-20-0	C12525	HMDB00493
371.1898_4635	3038	5alpha-androstan-3beta,17beta-diol monosulfate (1)	Lipid	Androgenic Steroids	37191	LC/MS Neg	100002023	4635	371.1898	NA	NA	NA	NA
371.1898_4685	3039	5alpha-androstan-3beta,17beta-diol monosulfate (2)	Lipid	Androgenic Steroids	37192	LC/MS Neg	100002024	4685	371.1898	NA	NA	NA	NA
239.0853_3962	2952	5alpha-pregnan-3beta,20alpha-diol disulfate	Lipid	Progestin Steroids	37198	LC/MS Neg	100001988	3962	239.0853	NA	NA	NA	NA
399.2211_5060	2946	5alpha-pregnan-3beta,20alpha-diol monosulfate (2)	Lipid	Progestin Steroids	37200	LC/MS Neg	100002014	5060	399.2211	NA	NA	NA	NA
399.2211_5180	2943	5alpha-pregnan-3beta,20beta-diol monosulfate (1)	Lipid	Progestin Steroids	37196	LC/MS Neg	100002009	5180	399.2211	NA	NA	NA	NA
239.0853_4310	2953	5alpha-pregnan-diol disulfate	Lipid	Progestin Steroids	46172	LC/MS Neg	100002015	4310	239.0853	5127902	NA	NA	NA
197.1547_5224	1335	5-dodecenoate (12:1n7)	Lipid	Medium Chain Fatty Acid	33968	LC/MS Neg	100001232	5224	197.1547	5312378	2430-94-6	NA	HMDB00529
342.2639_1135	1658	5-dodecenoylcarnitine (C12:1)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	61769	LC/MS Pos Late	100016069	1135	342.2639	NA	NA	NA	HMDB13326
131.0714_1267	1753	5-hydroxyhexanoate	Lipid	Fatty Acid, Monohydroxy	31938	LC/MS Neg	100001148	1267	131.0714	170748	44843-89-2	NA	HMDB00525
212.0023_1928	278	5-hydroxyindole sulfate	Amino Acid	Tryptophan Metabolism	52914	LC/MS Neg	100009042	1928	212.0023	NA	NA	NA	NA
163.1077_2790	110	5-hydroxylysine	Amino Acid	Lysine Metabolism	15685	LC/MS Pos Early	100000054	2790	163.1077	1029	13204-98-3	C16741	HMDB00450
141.0193_962	201	5-hydroxymethyl-2-furoic acid	Amino Acid	Tyrosine Metabolism	42040	LC/MS Neg	100003954	962	141.0193	80642	6338-41-6	C20448	HMDB02432
286.1285_2471	4288	5-hydroxymethyl-2-furoylcarnitine*	Xenobiotics	Food Component/Plant	62871	LC/MS Pos Early	100021012	2471	286.1285	NA	NA	NA	NA
298.0968_2752	479	5-methylthioadenosine (MTA)	Amino Acid	Polyamine Metabolism	1419	LC/MS Pos Early	212	2752	298.0968	439176	2457-80-9	C00170	HMDB01173
257.0779_1778.1	3827	5-methyluridine (ribothymidine)	Nucleotide	Pyrimidine Metabolism, Uracil containing	35136	LC/MS Neg	100001446	1778.1	257.0779	445408	1463-10-1	NA	HMDB00884
128.0353_738.5	498	5-oxoproline	Amino Acid	Glutathione Metabolism	1494	LC/MS Neg	1021	738.5	128.0353	7405	98-79-3	C01879	HMDB00267
280.9931_3565	285	6-bromotryptophan	Amino Acid	Tryptophan Metabolism	62503	LC/MS Neg	100020414	3565	280.9931	NA	NA	NA	NA
212.0023_2498	5323	6-hydroxyindole sulfate	Xenobiotics	Chemical	48698	LC/MS Neg	100006260	2498	212.0023	NA	NA	NA	NA
142.051_965	123	6-oxopiperidine-2-carboxylate	Amino Acid	Lysine Metabolism	43231	LC/MS Neg	100004499	965	142.051	3014237	34622-39-4	NA	HMDB61705
429.301_5288.1	2879	7-HOCA	Lipid	Sterol	36776	LC/MS Neg	100001609	5288.1	429.301	3081085	115538-85-7	C17337	HMDB12458
166.0723_2175	3791	7-methylguanine	Nucleotide	Purine Metabolism, Guanine containing	35114	LC/MS Pos Early	100001456	2175	166.0723	11361	578-76-7	C02242	HMDB00897
183.0513_1321	4138	7-methylurate	Xenobiotics	Xanthine Metabolism	39598	LC/MS Pos Early	100002241	1321	183.0513	69160	612-37-3	C16355	HMDB11107
167.0564_1350	4145	7-methylxanthine	Xenobiotics	Xanthine Metabolism	34390	LC/MS Pos Early	100001396	1350	167.0564	68374	552-62-5	C16353	HMDB01991
313.2384_5180	1790	9,10-DiHOME	Lipid	Fatty Acid, Dihydroxy	38399	LC/MS Neg	179	5180	313.2384	9966640	263399-34-4	C14828	HMDB04704
299.2592_5384	1779	9-hydroxystearate	Lipid	Fatty Acid, Monohydroxy	47120	LC/MS Neg	100005834	5384	299.2592	9570127	25498-28-6	NA	HMDB61661
161.9867_1581	4503	acesulfame	Xenobiotics	Food Component/Plant	48569	LC/MS Neg	100006203	1581	161.9867	36573	55589-62-3	NA	HMDB33585
103.039_1062	1703	acetoacetate	Lipid	Ketone Bodies	33963	LC/MS Pos Early	1218	1062	103.039	96	578486	C00164	HMDB00060
204.123_2282	1629	acetylcarnitine (C2)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	32198	LC/MS Pos Early	100000802	2282	204.123	1	5080-50-2	C02571	HMDB00201
183.1139_2297	475	acisoga	Amino Acid	Polyamine Metabolism	43258	LC/MS Neg	100004541	2297	183.1139	129397	106692-36-8	NA	NA
173.0092_580	1281	aconitate [cis or trans]	Energy	TCA Cycle	46173	LC/MS Neg	100001359	580	173.0092	NA	NA	NA	NA
136.0618_2221	3754	adenine	Nucleotide	Purine Metabolism, Adenine containing	554	LC/MS Pos Early	880	2221	136.0618	190	73-24-5	C00147	HMDB00034
348.0704_1013	3746	AMP	Nucleotide	Purine Metabolism, Adenine containing	32342	LC/MS Pos Early	209	1013	348.0704	6083	149022-20-8	C00020	HMDB00045
290.1598_2570	1680	adipoylcarnitine (C6-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	52988	LC/MS Pos Early	100006614	2570	290.1598	71296139	NA	NA	HMDB61677
331.2643_5678	1399	adrenate (22:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32980	LC/MS Neg	100001193	5678	331.2643	5497181	2091-25-0	C16527	HMDB02226
476.3734_1415	1675	adrenoylcarnitine (C22:4)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)	57528	LC/MS Pos Late	100015850	1415	476.3734	NA	NA	NA	NA
90.055_1700	28	alanine	Amino Acid	Alanine and Aspartate Metabolism	1126	LC/MS Pos Early	811	1700	90.055	5950	56-41-7	C00041	HMDB00161
157.0367_1672	3740	allantoin	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1107	LC/MS Polar	1002	1672	157.0367	204	97-59-6	C02350	HMDB00462
178.0532_1470	4300	alliin	Xenobiotics	Food Component/Plant	41494	LC/MS Pos Early	100003473	1470	178.0532	87310	556-27-4	C08265	HMDB33592
135.0312_1530	5001	allopurinol	Xenobiotics	Drug - Metabolic	43534	LC/MS Neg	100004518	1530	135.0312	2094	315-30-0	NA	NA
267.0735_1660	5002	allopurinol riboside	Xenobiotics	Drug - Metabolic	38321	LC/MS Neg	100002454	1660	267.0735	NA	16220-07-8	NA	NA
118.051_2511.1	18	allo-threonine	Amino Acid	Glycine, Serine and Threonine Metabolism	15142	LC/MS Polar	100000272	2511.1	118.051	99289	28954-12-3	C05519	HMDB04041
277.1445_4045	3965	alpha-CEHC	Cofactors and Vitamins	Tocopherol Metabolism	48188	LC/MS Neg	100002206	4045	277.1445	9943542	4072-32-6	NA	HMDB01518
453.1766_2616	3961	alpha-CEHC glucuronide*	Cofactors and Vitamins	Tocopherol Metabolism	39346	LC/MS Neg	100003101	2616	453.1766	NA	477200-36-5	NA	NA
357.1013_3090	3962	alpha-CEHC sulfate	Cofactors and Vitamins	Tocopherol Metabolism	47666	LC/MS Neg	100005972	3090	357.1013	NA	NA	NA	NA
131.0714_1920	1724	alpha-hydroxycaproate	Lipid	Fatty Acid, Monohydroxy	37073	LC/MS Neg	100001723	1920	131.0714	99824	6064-63-7	NA	HMDB01624
131.0714_1840	299	alpha-hydroxyisocaproate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	22132	LC/MS Neg	100000706	1840	131.0714	83697	10303-64-7	C03264	HMDB00746
117.0557_1052	360	alpha-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	46537	LC/MS Polar	100001300	1052	117.0557	99823	600-37-3	NA	HMDB00407
284.1856_2900	4927	alpha-hydroxymetoprolol	Xenobiotics	Drug - Cardiovascular	54738	LC/MS Pos Early	100006385	2900	284.1856	114962	56392-16-6	NA	HMDB60994
101.0244_940	389	alpha-ketobutyrate	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	4968	LC/MS Polar	796	940	101.0244	58	600-18-0	C00109	HMDB00005
144.0302_1916	44	alpha-ketoglutaramate*	Amino Acid	Glutamate Metabolism	62101	LC/MS Polar	100002397	1916	144.0302	NA	18465-19-5	NA	NA
145.0143_2700	1285	alpha-ketoglutarate	Energy	TCA Cycle	528	LC/MS Polar	93	2700	145.0143	51	305-72-6;328-50-7;22202-68-2	C00026	HMDB00208
205.0362_3651	4007	alpha-lipoate	Cofactors and Vitamins	Lipoate Metabolism	47892	LC/MS Neg	100000141	3651	205.0362	864	1077-28-7	C00725	HMDB01451
430.3782_2522	3951	alpha-tocopherol	Cofactors and Vitamins	Tocopherol Metabolism	1561	LC/MS Pos Late	1105	2522	430.3782	14985	59-02-9;10191-41-0	C02477	HMDB01893
364.0973_2365	4820	amoxicillin	Xenobiotics	Drug - Antibiotic	52948	LC/MS Neg	100008962	2365	364.0973	2171	26787-78-0	C06827	HMDB15193
383.1534_3871	3047	andro steroid monosulfate C19H28O6S (1)*	Lipid	Androgenic Steroids	32827	LC/MS Neg	100002152	3871	383.1534	NA	NA	C04555	HMDB02759
369.1741_4712	3022	androstenediol (3alpha, 17alpha) monosulfate (2)	Lipid	Androgenic Steroids	37207	LC/MS Neg	100002026	4712	369.1741	NA	NA	NA	NA
369.1741_5180	3023	androstenediol (3alpha, 17alpha) monosulfate (3)	Lipid	Androgenic Steroids	37209	LC/MS Neg	100002027	5180	369.1741	NA	NA	NA	NA
224.0618_3740	3018	androstenediol (3beta,17beta) disulfate (1)	Lipid	Androgenic Steroids	37202	LC/MS Neg	100001992	3740	224.0618	87120982	NA	C04295	HMDB03818
224.0624_4065	3019	androstenediol (3beta,17beta) disulfate (2)	Lipid	Androgenic Steroids	37203	LC/MS Neg	100001994	4065	224.0624	87120982	NA	C04295	HMDB03818
369.1741_4535	3015	androstenediol (3beta,17beta) monosulfate (1)	Lipid	Androgenic Steroids	37211	LC/MS Neg	100002028	4535	369.1741	13847309	521-17-5	NA	HMDB03818
369.1741_4500	3016	androstenediol (3beta,17beta) monosulfate (2)	Lipid	Androgenic Steroids	37210	LC/MS Neg	100002029	4500	369.1741	NA	NA	NA	NA
465.2494_4953	2999	androsterone glucuronide	Lipid	Androgenic Steroids	61846	LC/MS Neg	100002761	4953	465.2494	114833	1852-43-3	C11135	HMDB02829
369.1741_5022	3009	androsterone sulfate	Lipid	Androgenic Steroids	31591	LC/MS Neg	100001073	5022	369.1741	159663	2479-86-9	NA	HMDB02759
239.115_1124.8	81	anserine	Amino Acid	Histidine Metabolism	15747	LC/MS Neg	100000044	1124.8	239.115	112072	10030-52-1	C01262	HMDB00194
138.055_2606	246	anthranilate	Amino Acid	Tryptophan Metabolism	4970	LC/MS Pos Early	1258	2606	138.055	227	118-92-3	C00108	HMDB01123
195.051_1804.5	1117	arabinose	Carbohydrate	Pentose Metabolism	575	LC/MS Polar	828	1804.5	195.051	66308	28697-53-2	C00216	HMDB00646
151.0612_1932.4	1125	arabitol/xylitol	Carbohydrate	Pentose Metabolism	48885	LC/MS Polar	100006430	1932.4	151.0612	6912	NA	C01904	NA
165.0405_2700	1131	arabonate/xylonate	Carbohydrate	Pentose Metabolism	48255	LC/MS Polar	100006115	2700	165.0405	NA	NA	NA	NA
311.2956_6240	1344	arachidate (20:0)	Lipid	Long Chain Saturated Fatty Acid	1118	LC/MS Neg	893	6240	311.2956	10467	506-30-9	C06425	HMDB02212
303.233_5535	1397	arachidonate (20:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1110	LC/MS Neg	229	5535	303.233	444899	506-32-1	C00219	HMDB01043
448.3422_1353	1670	arachidonoylcarnitine (C20:4)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)	57518	LC/MS Pos Late	100015837	1353	448.3422	NA	NA	NA	NA
390.3367_1390	1718	arachidonoylcholine	Lipid	Fatty Acid Metabolism (Acyl Choline)	53261	LC/MS Pos Late	100009332	1390	390.3367	NA	NA	NA	NA
456.4047_1512	1646	arachidoylcarnitine (C20)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)	57513	LC/MS Pos Late	100015833	1512	456.4047	NA	NA	NA	HMDB06460
176.103_2150	449	argininate*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	57461	LC/MS Pos Early	100002769	2150	176.103	160437	157-07-3	NA	HMDB03148
175.119_2825	413	arginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1638	LC/MS Pos Early	231	2825	175.119	232	1119-34-2	C00062	HMDB00517
448.1553_1000	5081	aripiprazole	Xenobiotics	Drug - Psychoactive	52960	LC/MS Pos Late	100008941	1000	448.1553	60795	129722-12-9	D01164,C12564	HMDB05042
133.0608_1225	39	asparagine	Amino Acid	Alanine and Aspartate Metabolism	512	LC/MS Pos Early	917	1225	133.0608	6267	70-47-3	C00152	HMDB00168
134.0448_1165	35	aspartate	Amino Acid	Alanine and Aspartate Metabolism	443	LC/MS Pos Early	234	1165	134.0448	5960	56-84-8	C00049	HMDB00191
267.1703_2668	4930	atenolol	Xenobiotics	Drug - Cardiovascular	38658	LC/MS Pos Early	100002726	2668	267.1703	2249	29122-68-7	D00235	HMDB01924
557.2457_5101	4986	atorvastatin (lipitor)	Xenobiotics	Drug - Metabolic	38619	LC/MS Neg	100002802	5101	557.2457	60823	134523-03-8	D00887	HMDB05006
187.0976_1276	1500	azelate (nonanedioate; C9)	Lipid	Fatty Acid, Dicarboxylate	18362	LC/MS Neg	2029	1276	187.0976	2266	123-99-9	C08261	HMDB00784
749.5158_918	4816	azithromycin	Xenobiotics	Drug - Antibiotic	52966	LC/MS Pos Late	100008963	918	749.5158	2269	83905-01-5	C06838	HMDB14352
789.6844_3150	2776	behenoyl dihydrosphingomyelin (d18:0/22:0)*	Lipid	Dihydrosphingomyelins	57331	LC/MS Pos Late	100009026	3150	789.6844	NA	NA	NA	HMDB12091
787.6688_3083	2782	behenoyl sphingomyelin (d18:1/22:0)*	Lipid	Sphingomyelins	48492	LC/MS Pos Late	100006294	3083	787.6688	NA	NA	NA	HMDB12103
484.436_1561	1647	behenoylcarnitine (C22)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)	57514	LC/MS Pos Late	100015832	1561	484.436	NA	NA	NA	NA
121.0295_1750	4052	benzoate	Xenobiotics	Benzoate Metabolism	15778	LC/MS Neg	100000008	1750	121.0295	243	65-85-0	C00180	HMDB01870
266.1387_3041	5284	benzoylcarnitine*	Xenobiotics	Chemical	43265	LC/MS Pos Early	100004555	3041	266.1387	NA	105450-08-6	NA	NA
290.1387_3061	4783	benzoylecgonine	Xenobiotics	Drug - Analgesics, Anesthetics	39678	LC/MS Pos Early	100002928	3061	290.1387	442997	519-09-5	C10847	HMDB41836
90.055_1905	3842	beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	55	LC/MS Pos Early	244	1905	90.055	239	56-41-7;107-95-9	C00099	HMDB00056
320.0623_530	54	beta-citrylglutamate	Amino Acid	Glutamate Metabolism	54923	LC/MS Neg	100003271	530	320.0623	72715786	73590-26-8	C20775	NA
552.4326_2560	4022	beta-cryptoxanthin	Cofactors and Vitamins	Vitamin A Metabolism	57591	LC/MS Pos Late	100001977	2560	552.4326	6384256	472-70-8	NA	HMDB33844
132.0768_2145	4312	beta-guanidinopropanoate	Xenobiotics	Food Component/Plant	35101	LC/MS Pos Early	100001411	2145	132.0768	67701	353-09-3	C03065	HMDB13222
117.0557_1027	312	beta-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	12129	LC/MS Neg	1442	1027	117.0557	69362	625-08-1	NA	HMDB00754
118.0863_1064	6	betaine	Amino Acid	Glycine, Serine and Threonine Metabolism	3141	LC/MS Pos Early	799	1064	118.0863	247	107-43-7	C00719	HMDB00043
397.3829_3054	2893	beta-sitosterol	Lipid	Sterol	27414	LC/MS Pos Late	100001033	3054	397.3829	222284	83-46-5	C01753	HMDB00852
160.0968_1012	4284	betonicine	Xenobiotics	Food Component/Plant	38100	LC/MS Pos Early	100002153	1012	160.0968	164642	515-25-3	C08269	HMDB29412
585.2708_1045	3997	bilirubin (E,E)*	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	32586	LC/MS Pos Late	100001950	1045	585.2708	5315454	NA	NA	NA
585.2708_1265	3998	bilirubin (E,Z or Z,E)*	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	47886	LC/MS Pos Late	100001951	1265	585.2708	5799469	NA	NA	HMDB00488
585.2708_1840	3996	bilirubin	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	43807	LC/MS Pos Late	1090	1840	585.2708	5280352	635-65-4	C00486	HMDB00054
583.2551_1016	3999	biliverdin	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	2137	LC/MS Pos Late	250	1016	583.2551	5353439	55482-27-4;55482-27-4	C00500	HMDB01008
902.453_4250	968	bradykinin, des-arg(9)	Peptide	Polypeptide	34420	LC/MS Neg	100001292	4250	902.453	105044	15958-92-6	C00306	HMDB04246
142.051_1380	1620	butenoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	61785	LC/MS Neg	100016110	1380	142.051	6303498	71428-89-2	NA	NA
232.1543_2860	1589	butyrylcarnitine (C4)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	32412	LC/MS Pos Early	100001054	2860	232.1543	439829	25576-40-3	C02862	HMDB02013
144.0666_1470	1590	butyrylglycine (C4)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	31850	LC/MS Neg	100001151	1470	144.0666	88412	20208-73-5	NA	HMDB00808
258.9918_1307	4654	caffeic acid sulfate	Xenobiotics	Food Component/Plant	53254	LC/MS Polar	100009337	1307	258.9918	NA	NA	NA	HMDB41708
195.0877_2106	4133	caffeine	Xenobiotics	Xanthine Metabolism	569	LC/MS Pos Early	849	2106	195.0877	2519	58-08-2	C07481	HMDB01847
383.3672_2873	2896	campesterol	Lipid	Sterol	33997	LC/MS Pos Late	100001269	2873	383.3672	173183	474-62-4	C01789	HMDB02869
439.1524_3436	4951	candesartan	Xenobiotics	Drug - Cardiovascular	54749	LC/MS Neg	100006187	3436	439.1524	2541	139481-59-7	D00522,C07468	HMDB14934
171.1391_5090.7	1329	caprate (10:0)	Lipid	Medium Chain Fatty Acid	1642	LC/MS Neg	888	5090.7	171.1391	2969	334-48-5	C01571	HMDB00511
115.0765_2713.7	1325	caproate (6:0)	Lipid	Medium Chain Fatty Acid	32489	LC/MS Neg	926	2713.7	115.0765	8892	142-62-1	C01585	HMDB00535
143.1078_4362	1327	caprylate (8:0)	Lipid	Medium Chain Fatty Acid	32492	LC/MS Neg	932	4362	143.1078	379	124-07-2	C06423	HMDB00482
237.1022_880	5019	carbamazepine	Xenobiotics	Drug - Neurological	37033	LC/MS Pos Late	100001933	880	237.1022	2554	298-46-4	D00252	HMDB14704
253.0972_3125	5020	carbamazepine 10,11-epoxide*	Xenobiotics	Drug - Neurological	37020	LC/MS Pos Early	100002321	3125	253.0972	2555	36507-30-9	C07496	HMDB60658
411.1198_3884	5021	carbamazepine glucuronide*	Xenobiotics	Drug - Neurological	37056	LC/MS Neg	100002322	3884	411.1198	NA	NA	NA	NA
176.0917_2085	56	carboxyethyl-GABA	Amino Acid	Glutamate Metabolism	40007	LC/MS Pos Early	100003260	2085	176.0917	2572	908055	NA	HMDB02201
235.0976_1920	4758	carboxyibuprofen	Xenobiotics	Drug - Analgesics, Anesthetics	43333	LC/MS Neg	100004171	1920	235.0976	10444113	15935-54-3	NA	HMDB60564
411.1297_2294	4759	carboxyibuprofen glucuronide*	Xenobiotics	Drug - Analgesics, Anesthetics	62067	LC/MS Polar	100020212	2294	411.1297	NA	NA	NA	HMDB60564
162.1125_1978	1699	carnitine	Lipid	Carnitine Metabolism	15500	LC/MS Pos Early	100000007	1978	162.1125	10917	461-05-2	C00318	HMDB00062
568.4276_1720	4018	carotene diol (1)	Cofactors and Vitamins	Vitamin A Metabolism	57635	LC/MS Pos Late	100015966	1720	568.4276	NA	NA	NA	NA
568.4279_1904	4019	carotene diol (2)	Cofactors and Vitamins	Vitamin A Metabolism	57636	LC/MS Pos Late	100015967	1904	568.4279	NA	NA	NA	NA
568.4279_1948	4020	carotene diol (3)	Cofactors and Vitamins	Vitamin A Metabolism	57637	LC/MS Pos Late	100015968	1948	568.4279	NA	NA	NA	NA
285.0616_1742	218	catechol glucuronide	Amino Acid	Tyrosine Metabolism	53243	LC/MS Neg	100009326	1742	285.0616	75124209	NA	NA	NA
188.9863_1906	4070	catechol sulfate	Xenobiotics	Benzoate Metabolism	35320	LC/MS Neg	100001605	1906	188.9863	3083879	4918-96-1	NA	HMDB59724
380.0686_5283	4771	celecoxib	Xenobiotics	Drug - Analgesics, Anesthetics	38599	LC/MS Neg	100002805	5283	380.0686	2662	169590-42-5	C07589	HMDB05014
348.1013_3063	4813	cephalexin 	Xenobiotics	Drug - Antibiotic	57704	LC/MS Pos Early	100015899	3063	348.1013	27447;6560168	15686-71-2	D00263,C06895	HMDB14707
620.5976_3850	2728	ceramide (d16:1/24:1, d18:1/22:1)*	Lipid	Ceramides	57437	LC/MS Pos Late	100015727	3850	620.5976	NA	NA	NA	NA
510.4881_2477	2724	ceramide (d18:1/14:0, d16:1/16:0)*	Lipid	Ceramides	57432	LC/MS Pos Late	100015735	2477	510.4881	NA	NA	NA	NA
552.5351_3055	2725	ceramide (d18:1/17:0, d17:1/18:0)*	Lipid	Ceramides	57434	LC/MS Pos Late	100015737	3055	552.5351	NA	NA	NA	NA
594.582_3920	2727	ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)*	Lipid	Ceramides	57440	LC/MS Pos Late	100015755	3920	594.582	NA	NA	NA	NA
646.6133_3858	2729	ceramide (d18:2/24:1, d18:1/24:2)*	Lipid	Ceramides	57443	LC/MS Pos Late	100015744	3858	646.6133	NA	NA	NA	NA
540.4986_1649	1649	cerotoylcarnitine (C26)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)	57516	LC/MS Pos Late	100015835	1649	540.4986	NA	NA	NA	HMDB06347
389.1627_1052	5096	cetirizine	Xenobiotics	Drug - Respiratory	54745	LC/MS Pos Late	100009034	1052	389.1627	2678	83881-51-0	C07778	HMDB05032
365.1354_1777	235	C-glycosyltryptophan	Amino Acid	Tryptophan Metabolism	48782	LC/MS Neg	100006379	1777	365.1354	10981970	180509-18-6	NA	NA
391.2854_5264	3077	chenodeoxycholate	Lipid	Primary Bile Acid Metabolism	1563	LC/MS Neg	1123	5264	391.2854	10133	474-24-9;474-25-9	C02528	HMDB00518
225.0616_3191.2	1937	chiro-inositol	Lipid	Inositol Metabolism	37112	LC/MS Polar	100001859	3191.2	225.0616	NA	643-12-9	C19891	HMDB34220
337.0055_3600	4949	chlorthalidone	Xenobiotics	Drug - Cardiovascular	54784	LC/MS Neg	100006181	3600	337.0055	2732	77-36-1	D00272	NA
407.2803_5165	3074	cholate	Lipid	Primary Bile Acid Metabolism	22842	LC/MS Neg	136	5165	407.2803	221493	81-25-4	C00695	HMDB00619
369.3516_2707	2868	cholesterol	Lipid	Sterol	63	LC/MS Pos Late	266	2707	369.3516	11025495	57-88-5	C00187	HMDB00067
583.3124_4512	3092	cholic acid glucuronide	Lipid	Primary Bile Acid Metabolism	62571	LC/MS Neg	100020549	4512	583.3124	NA	NA	NA	NA
104.107_1961	1965	choline	Lipid	Phospholipid Metabolism	15506	LC/MS Pos Early	1256	1961	104.107	305	67-48-1	C00114	HMDB00097
184.0733_700	1966	phosphocholine	Lipid	Phospholipid Metabolism	34396	LC/MS Pos Early	267	700	184.0733	1014	72556-74-2	C00588	HMDB01565
253.123_2715	4971	cimetidine	Xenobiotics	Drug - Gastrointestinal	42592	LC/MS Pos Early	100004011	2715	253.123	NA	51481-61-9	NA	NA
204.0666_3127	4336	cinnamoylglycine	Xenobiotics	Food Component/Plant	38637	LC/MS Neg	100002253	3127	204.0666	709625	16534-24-0	NA	HMDB11621
169.1234_4890	1330	cis-4-decenoate (10:1n6)*	Lipid	Medium Chain Fatty Acid	62873	LC/MS Neg	100002796	4890	169.1234	5312351	505-90-8	NA	NA
314.2326_1057	1656	cis-4-decenoylcarnitine (C10:1)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	38178	LC/MS Pos Late	100002259	1057	314.2326	NA	98930-66-6	NA	NA
129.0194_2600	1300	citraconate/glutaconate	Energy	TCA Cycle	47076	LC/MS Polar	100006438	2600	129.0194	NA	NA	NA	NA
191.0197_582	1279	citrate	Energy	TCA Cycle	1564	LC/MS Neg	1124	582	191.0197	311	77-92-9	C00158	HMDB00094
176.103_1520	422	citrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	2132	LC/MS Pos Early	391	1520	176.103	9750	372-75-8	C00327	HMDB00904
425.1872_848	4817	clindamycin	Xenobiotics	Drug - Antibiotic	57673	LC/MS Pos Late	100015876	848	425.1872	446598	18323-44-9	D00277,C06914	NA
277.0776_1015	4846	clotrimazole	Xenobiotics	Drug - Antibiotic	42960	LC/MS Pos Late	100004179	1015	277.0776	2812	23593-75-1	D00282	HMDB01922
345.2071_5040	2969	corticosterone	Lipid	Corticosteroids	5983	LC/MS Neg	272	5040	345.2071	5753	50-22-6	C02140	HMDB01547
361.202_4710	2975	cortisol	Lipid	Corticosteroids	1712	LC/MS Neg	356	4710	361.202	5754	50-23-7	C00735	HMDB00063
359.1864_4575	2977	cortisone	Lipid	Corticosteroids	1769	LC/MS Neg	273	4575	359.1864	222786	53-06-5	C00762	HMDB02802
177.1022_2213	4149	cotinine	Xenobiotics	Tobacco Metabolite	553	LC/MS Pos Early	848	2213	177.1022	854019	486-56-6	NA	HMDB01046
132.0768_1947	455	creatine	Amino Acid	Creatine Metabolism	27718	LC/MS Pos Early	1221	1947	132.0768	586	57-00-1	C00300	HMDB00064
114.0662_2055	456	creatinine	Amino Acid	Creatine Metabolism	513	LC/MS Pos Early	275	2055	114.0662	588	60-27-5	C00791	HMDB00562
355.0741_2947	497	cys-gly, oxidized	Amino Acid	Glutathione Metabolism	18368	LC/MS Pos Early	1224	2947	355.0741	333293	7729-20-6	NA	NA
223.0747_2270	388	cystathionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	15705	LC/MS Pos Early	310	2270	223.0747	439258	535-34-2	C02291	HMDB00099
122.027_1475	390	cysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1868	LC/MS Pos Early	800	1475	122.027	5862	52-90-4;56-89-3	C00097	HMDB00574
199.9693_640.9	395	cysteine s-sulfate	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	22176	LC/MS Neg	100000808	640.9	199.9693	115015	1637-71-4	C05824	HMDB00731
427.0952_2465	492	cysteine-glutathione disulfide	Amino Acid	Glutathione Metabolism	35159	LC/MS Pos Early	100001437	2465	427.0952	4247235	13081-14-6	NA	HMDB00656
179.0485_2132	495	cysteinylglycine	Amino Acid	Glutathione Metabolism	35637	LC/MS Pos Early	278	2132	179.0485	439498	19246-18-5	C01419	HMDB00078
298.0526_2547	496	cysteinylglycine disulfide*	Amino Acid	Glutathione Metabolism	62103	LC/MS Pos Early	100002466	2547	298.0526	NA	70555-24-7	NA	HMDB00709
241.0311_2000	396	cystine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	56	LC/MS Pos Early	279	2000	241.0311	67678	56-89-3	C00491	HMDB00192
244.0928_2124	3853	cytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	514	LC/MS Pos Early	827	2124	244.0928	6175	65-46-3	C00475	HMDB00089
112.0505_2060	3854	cytosine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	573	LC/MS Pos Early	881	2060	112.0505	597	71-30-7	C00380	HMDB00630
333.0076_3330	4577	daidzein sulfate (2)	Xenobiotics	Food Component/Plant	48728	LC/MS Neg	100006363	3330	333.0076	12114465	NA	NA	NA
316.2482_1130	1639	decanoylcarnitine (C10)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	33941	LC/MS Pos Late	100001251	1130	316.2482	10245190	1492-27-9	NA	HMDB00651
367.1585_4745	2997	dehydroepiandrosterone sulfate (DHEA-S)	Lipid	Androgenic Steroids	32425	LC/MS Neg	100000792	4745	367.1585	12594	651-48-9	C04555	HMDB01032
249.1132_3422	3967	delta-CEHC	Cofactors and Vitamins	Tocopherol Metabolism	62287	LC/MS Neg	100020416	3422	249.1132	11536125	84599-16-6	NA	NA
425.1453_2116	3968	delta-CEHC glucuronide*	Cofactors and Vitamins	Tocopherol Metabolism	62286	LC/MS Neg	100020483	2116	425.1453	NA	NA	NA	NA
402.3492_2259	3955	delta-tocopherol	Cofactors and Vitamins	Tocopherol Metabolism	33418	LC/MS Pos Late	100001216	2259	402.3492	92094	119-13-1	C14151	HMDB02902
146.1176_2052	1698	deoxycarnitine	Lipid	Carnitine Metabolism	36747	LC/MS Pos Early	100001662	2052	146.1176	134	6249-56-5	C01181	HMDB01161
357.2788_1415	3099	deoxycholate	Lipid	Secondary Bile Acid Metabolism	1114	LC/MS Pos Late	302	1415	357.2788	222528	83-44-3	C04483	HMDB00626
311.1554_880	5061	desmethylcitalopram*	Xenobiotics	Drug - Psychoactive	62477	LC/MS Pos Late	100020790	880	311.1554	162180	NA	C16608	HMDB14021,HMDB60576
215.0714_3045	4753	desmethylnaproxen	Xenobiotics	Drug - Analgesics, Anesthetics	46331	LC/MS Neg	100001787	3045	215.0714	13393711	52079-10-4	NA	HMDB13989
295.0282_2250	4754	desmethylnaproxen sulfate	Xenobiotics	Drug - Analgesics, Anesthetics	46106	LC/MS Neg	100001788	2250	295.0282	184679	NA	NA	NA
368.0686_757	4975	dexlansoprazole	Xenobiotics	Drug - Gastrointestinal	57668	LC/MS Polar	100015794	757	368.0686	9578005	138530-94-6	D08903	NA
272.2009_904	5099	dextromethorphan	Xenobiotics	Drug - Respiratory	38301	LC/MS Pos Late	100000740	904	272.2009	5362449	18046-32-7	C06947	HMDB01920
556.4936_2716	2575	diacylglycerol (12:0/18:1, 14:0/16:1, 16:0/14:1) [2]*	Lipid	Diacylglycerol	55001	LC/MS Pos Late	100010959	2716	556.4936	NA	NA	NA	NA
584.5249_3057	2576	diacylglycerol (14:0/18:1, 16:0/16:1) [1]*	Lipid	Diacylglycerol	54953	LC/MS Pos Late	100010934	3057	584.5249	NA	NA	NA	NA
584.5249_3183	2577	diacylglycerol (14:0/18:1, 16:0/16:1) [2]*	Lipid	Diacylglycerol	54954	LC/MS Pos Late	100010935	3183	584.5249	NA	NA	NA	NA
608.5249_2733	2578	diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])*	Lipid	Diacylglycerol	54966	LC/MS Pos Late	100010940	2733	608.5249	NA	NA	NA	NA
296.024_1222	4776	diclofenac	Xenobiotics	Drug - Analgesics, Anesthetics	52931	LC/MS Pos Late	100008961	1222	296.024	NA	15307-86-5	C01690	HMDB14724
307.2643_5730	1394	dihomolinoleate (20:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	17805	LC/MS Neg	1231	5730	307.2643	6439848	2091-39-6	C16525	HMDB05060
305.2486_5596	1396	dihomolinolenate (20:3n3 or 3n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	35718	LC/MS Neg	100001739	5596	305.2486	5280581	17046-59-2	C03242	HMDB02925
450.3578_1392	1671	dihomo-linolenoylcarnitine (C20:3n3 or 6)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)	57521	LC/MS Pos Late	100015840	1392	450.3578	NA	NA	NA	NA
392.3523_1424	1713	dihomo-linolenoyl-choline	Lipid	Fatty Acid Metabolism (Acyl Choline)	53262	LC/MS Pos Late	100009335	1424	392.3523	NA	NA	NA	NA
452.3734_1436	1669	dihomo-linoleoylcarnitine (C20:2)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)	57520	LC/MS Pos Late	100015839	1436	452.3734	NA	NA	NA	NA
261.0074_930	4318	dihydrocaffeate sulfate (2)	Xenobiotics	Food Component/Plant	62524	LC/MS Neg	100020822	930	261.0074	49844181	NA	NA	NA
195.0663_1928	4361	dihydroferulate	Xenobiotics	Food Component/Plant	40481	LC/MS Neg	100003432	1928	195.0663	14340	1135-23-5	NA	NA
275.0231_1310	4362	dihydroferulic acid sulfate	Xenobiotics	Food Component/Plant	62857	LC/MS Neg	100020272	1310	275.0231	187489	NA	NA	HMDB41724
157.0255_1910	3809	dihydroorotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	601	LC/MS Polar	923	1910	157.0255	648	155-54-4	C00337	HMDB03349
415.1686_888	4932	diltiazem	Xenobiotics	Drug - Cardiovascular	42981	LC/MS Pos Late	100004015	888	415.1686	39186	33286-22-5	C06958	HMDB14487
95.0161_832	5252	dimethyl sulfone	Xenobiotics	Chemical	43424	LC/MS Pos Early	100004284	832	95.0161	6213	67-71-0	C11142	HMDB04983
203.1503_2850	428	dimethylarginine (ADMA + SDMA)	Amino Acid	Urea cycle; Arginine and Proline Metabolism	36808	LC/MS Pos Early	100001810	2850	203.1503	123831	102783-24-4	C03626	HMDB01539
104.0706_1104	5	dimethylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	5086	LC/MS Pos Early	806	1104	104.0706	673	1118-68-9	C01026	HMDB00092
202.1186_1891	453	dimethylguanidino valeric acid (DMGV)*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	62783	LC/MS Pos Early	100020866	1891	202.1186	NA	NA	NA	NA
256.1696_911	5092	diphenhydramine	Xenobiotics	Drug - Respiratory	38669	LC/MS Pos Late	100002732	911	256.1696	3100	147-24-0	C06960	HMDB01927
335.2956_6034	1401	docosadienoate (22:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32415	LC/MS Neg	100001182	6034	335.2956	5282807	7370-49-2	C16533	HMDB61714
369.301_5291.8	1525	docosadioate (C22-DC)	Lipid	Fatty Acid, Dicarboxylate	39837	LC/MS Neg	100002952	5291.8	369.301	244872	505-56-6	C19625	NA
327.233_5525	1387	docosahexaenoate (DHA; 22:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	44675	LC/MS Neg	100000665	5525	327.233	445580	6217-54-5	C06429	HMDB02183
414.3367_1378	1717	docosahexaenoylcholine	Lipid	Fatty Acid Metabolism (Acyl Choline)	53263	LC/MS Pos Late	100009333	1378	414.3367	NA	NA	NA	NA
329.2486_5571	1386	docosapentaenoate (DPA; 22:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32504	LC/MS Neg	100001181	5571	329.2486	6441454	2234-74-4	C16513	HMDB06528
329.2486_5624.5	1400	docosapentaenoate (n6 DPA; 22:5n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	37478	LC/MS Neg	100001580	5624.5	329.2486	6441454	25182-74-5	C16513	HMDB01976
474.3578_1387	1676	docosapentaenoylcarnitine (C22:5n3)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)	57529	LC/MS Pos Late	100015851	1387	474.3578	NA	NA	NA	NA
195.1391_5146	1510	dodecadienoate (12:2)*	Lipid	Fatty Acid, Dicarboxylate	62276	LC/MS Neg	100020478	5146	195.1391	NA	NA	NA	NA
229.1445_2990	1507	dodecanedioate (C12)	Lipid	Fatty Acid, Dicarboxylate	32388	LC/MS Neg	100001102	2990	229.1445	12736	693-23-2	C02678	HMDB00623
227.1289_2700	1509	dodecenedioate (C12:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	61864	LC/MS Neg	100019972	2700	227.1289	NA	NA	NA	NA
232.0285_1556.2	205	dopamine 3-O-sulfate	Amino Acid	Tyrosine Metabolism	48407	LC/MS Neg	100006361	1556.2	232.0285	122136	NA	C13690	HMDB06275
232.0285_1511	204	dopamine 4-sulfate	Amino Acid	Tyrosine Metabolism	48406	LC/MS Neg	100006360	1511	232.0285	123932	NA	C13691	HMDB04148
445.1606_829	4833	doxycycline	Xenobiotics	Drug - Antibiotic	39273	LC/MS Pos Late	100003009	829	445.1606	NA	24390-14-5	NA	NA
143.0815_1980	5254	ectoine	Xenobiotics	Chemical	35651	LC/MS Pos Early	100001635	1980	143.0815	126041	96702-03-3	C06231	NA
291.0834_643	5255	EDTA	Xenobiotics	Chemical	22163	LC/MS Neg	100001002	643	291.0834	6049	60-00-4	C00284	HMDB15109
341.2697_5200.9	1523	eicosanedioate (C20-DC)	Lipid	Fatty Acid, Dicarboxylate	39831	LC/MS Neg	100002951	5200.9	341.2697	75502	2424-92-2	NA	NA
301.2173_5450	1384	eicosapentaenoate (EPA; 20:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	18467	LC/MS Neg	2050	5450	301.2173	446284	10-2005-9;10417-94-4	C06428	HMDB01999
310.3104_1800	1553	eicosenamide (20:1)*	Lipid	Fatty Acid, Amide	62445	LC/MS Pos Late	100020764	1800	310.3104	5365374	NA	NA	NA
309.2799_5950	1367	eicosenoate (20:1n9 or 1n11)	Lipid	Long Chain Monounsaturated Fatty Acid	33587	LC/MS Neg	100001335	5950	309.2799	5282768	NA	C16526	HMDB02231
454.3891_1484	1663	eicosenoylcarnitine (C20:1)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	57519	LC/MS Pos Late	100015838	1484	454.3891	NA	NA	NA	NA
377.2071_900	4954	enalapril	Xenobiotics	Drug - Cardiovascular	52949	LC/MS Pos Late	100008948	900	377.2071	3222	75847-73-3	NA	NA
349.1758_3149	4962	enalaprilat*	Xenobiotics	Drug - Cardiovascular	62482	LC/MS Pos Early	100020800	3149	349.1758	5462501	NA	C11720	HMDB41886
369.1741_4855	3001	epiandrosterone sulfate	Lipid	Androgenic Steroids	33973	LC/MS Neg	100001287	4855	369.1741	9929317	22229-22-7	NA	NA
230.0958_850	4371	ergothioneine	Xenobiotics	Food Component/Plant	37459	LC/MS Pos Early	100002154	850	230.0958	3032311	58511-63-0	C05570	HMDB03045
337.3112_6355.6	1371	erucate (22:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	1552	LC/MS Neg	1087	6355.6	337.3112	5281116	112-86-7	C08316	HMDB02068
167.0561_1491	4373	erythritol	Xenobiotics	Food Component/Plant	20699	LC/MS Polar	100000846	1491	167.0561	222285	149-32-6	C00503	HMDB02994
135.0299_2186	1271	erythronate*	Carbohydrate	Aminosugar Metabolism	42420	LC/MS Polar	100001320	2186	135.0299	2781043	88759-55-1	NA	HMDB00613
325.1711_908	5067	escitalopram	Xenobiotics	Drug - Psychoactive	40459	LC/MS Pos Late	100003444	908	325.1711	146570	219861-08-2	D07913	HMDB05028
349.1115_4417.3	3057	estrone 3-sulfate	Lipid	Estrogenic Steroids	18474	LC/MS Neg	1230	4417.3	349.1115	3001028	438-67-5	C02538	HMDB01425
221.0667_793	5194	ethyl glucuronide	Xenobiotics	Chemical	39603	LC/MS Neg	100002849	793	221.0667	152226	17685-04-0	NA	HMDB10325
131.035_2785	346	ethylmalonate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15765	LC/MS Polar	2054	2785	131.035	11756	601-75-2	NA	HMDB00622
245.0125_3445	5318	ethylparaben sulfate	Xenobiotics	Chemical	48463	LC/MS Neg	100006271	3445	245.0125	NA	162338-11-6	NA	NA
465.2494_4915	3012	etiocholanolone glucuronide	Lipid	Androgenic Steroids	47112	LC/MS Neg	100005403	4915	465.2494	270605	621890	NA	HMDB04484
243.0333_3782	4579	eugenol sulfate	Xenobiotics	Food Component/Plant	48715	LC/MS Neg	100006171	3782	243.0333	180632	95480-60-7	NA	NA
584.1738_4588	4999	ezetimibe glucuronide*	Xenobiotics	Drug - Metabolic	62483	LC/MS Neg	100020801	4588	584.1738	9894653	NA	NA	NA
338.0522_2718	4970	famotidine	Xenobiotics	Drug - Gastrointestinal	42613	LC/MS Pos Early	100003964	2718	338.0522	5702160	76824-35-6	D00318	HMDB01919
273.0074_1200	4379	ferulic acid 4-sulfate	Xenobiotics	Food Component/Plant	47114	LC/MS Neg	100005389	1200	273.0074	6305574	86321-29-1	NA	HMDB29200
500.2806_5130	5095	fexofenadine	Xenobiotics	Drug - Respiratory	42021	LC/MS Neg	100004018	5130	500.2806	3348	83799-24-0	C06999	HMDB05030
601.778_2850	1012	Fibrinopeptide A (5-16)*	Peptide	Fibrinogen Cleavage Peptide	62148	LC/MS Neg	100020274	2850	601.778	NA	NA	NA	NA
766.8353_2474	1007	ADSGEGDFXAEGGGVR*	Peptide	Fibrinogen Cleavage Peptide	57709	LC/MS Neg	100001322	2474	766.8353	16133137	25422-31-5	NA	NA
731.3168_2535	1015	DSGEGDFXAEGGGVR*	Peptide	Fibrinogen Cleavage Peptide	31548	LC/MS Neg	100001323	2535	731.3168	NA	NA	NA	NA
806.8185_2016	1016	ADpSGEGDFXAEGGGVR*	Peptide	Fibrinogen Cleavage Peptide	57712	LC/MS Neg	100001324	2016	806.8185	NA	886023-52-5	NA	NA
774.8223_2909	1026	Fibrinopeptide B	Peptide	Fibrinogen Cleavage Peptide	61837	LC/MS Neg	100015991	2909	774.8223	NA	36204-23-6	NA	NA
617.7371_3465	1028	Fibrinopeptide B (1-11)	Peptide	Fibrinogen Cleavage Peptide	62815	LC/MS Polar	100020912	3465	617.7371	NA	NA	NA	NA
661.2531_3581	1029	Fibrinopeptide B (1-12)	Peptide	Fibrinogen Cleavage Peptide	62814	LC/MS Polar	100020910	3581	661.2531	NA	NA	NA	NA
696.7717_2482	1030	Fibrinopeptide B (1-13)	Peptide	Fibrinogen Cleavage Peptide	62813	LC/MS Neg	100020908	2482	696.7717	NA	NA	NA	NA
784.1499_2425	3927	FAD	Cofactors and Vitamins	Riboflavin Metabolism	2134	LC/MS Neg	327	2425	784.1499	643975	146-14-5;84366-81-4	C00016	HMDB01248
305.0968_3564	4848	fluconazole	Xenobiotics	Drug - Antibiotic	57707	LC/MS Neg	100015972	3564	305.0968	3365	86386-73-4	D00322	HMDB14342
359.1586_5267	5066	fluvoxamine	Xenobiotics	Drug - Psychoactive	40456	LC/MS Neg	100003443	5267	359.1586	5324346	54739-18-3	C07571	NA
175.0713_1880	76	formiminoglutamate	Amino Acid	Histidine Metabolism	43493	LC/MS Pos Early	100002500	1880	175.0713	439233	816-90-0	C00439	HMDB00854
225.0616_2065	1189	fructose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	48195	LC/MS Polar	878	2065	225.0616	5984	57-48-7	C00095	HMDB00660
115.0037_3084	1289	fumarate	Energy	TCA Cycle	1643	LC/MS Polar	330	3084	115.0037	444972	100-17-8	C00122	HMDB00134
329.0004_3515	4948	furosemide	Xenobiotics	Drug - Cardiovascular	43009	LC/MS Neg	100004241	3515	329.0004	3440	54-31-9	D00331	HMDB01933
170.1187_2407.4	5026	gabapentin	Xenobiotics	Drug - Neurological	38686	LC/MS Neg	100002806	2407.4	170.1187	3446	60142-96-3	D00332	HMDB05015
195.051_3085	1215	galactonate	Carbohydrate	Fructose, Mannose and Galactose Metabolism	27719	LC/MS Polar	100001026	3085	195.051	128869	299-28-5	C00880	HMDB00565
192.0503_903	50	gamma-carboxyglutamate	Amino Acid	Glutamate Metabolism	38754	LC/MS Pos Early	100002679	903	192.0503	40772	56271-99-9	NA	HMDB41900
263.1289_3843	3959	gamma-CEHC	Cofactors and Vitamins	Tocopherol Metabolism	44876	LC/MS Neg	100002094	3843	263.1289	133098	178167-75-4	NA	HMDB01931
439.161_2500	3960	gamma-CEHC glucuronide*	Cofactors and Vitamins	Tocopherol Metabolism	42381	LC/MS Neg	100004243	2500	439.161	NA	NA	NA	NA
233.1132_2380	565	gamma-glutamyl-2-aminobutyrate	Peptide	Gamma-glutamyl Amino Acid	37092	LC/MS Pos Early	100001502	2380	233.1132	NA	16869-42-4	NA	NA
219.0976_1986	547	gamma-glutamylalanine	Peptide	Gamma-glutamyl Amino Acid	37063	LC/MS Pos Early	100001843	1986	219.0976	440103	5875-41-2	NA	HMDB29142
276.1554_2784	555	gamma-glutamyl-alpha-lysine	Peptide	Gamma-glutamyl Amino Acid	55015	LC/MS Pos Early	100010901	2784	276.1554	65254	NA	NA	NA
305.1456_1644	564	gamma-glutamylcitrulline*	Peptide	Gamma-glutamyl Amino Acid	62104	LC/MS Pos Early	100020241	1644	305.1456	NA	NA	NA	NA
276.1554_2725	556	gamma-glutamyl-epsilon-lysine	Peptide	Gamma-glutamyl Amino Acid	33934	LC/MS Pos Early	100001262	2725	276.1554	7015685	17105-15-6	NA	HMDB03869
277.103_1775	549	gamma-glutamylglutamate	Peptide	Gamma-glutamyl Amino Acid	36738	LC/MS Pos Early	331	1775	277.103	92865	1116-22-9	C05282	HMDB11737
276.119_1430	550	gamma-glutamylglutamine	Peptide	Gamma-glutamyl Amino Acid	2730	LC/MS Pos Early	1140	1430	276.119	150914	10148-81-9	C05283	HMDB11738
205.0819_1535	551	gamma-glutamylglycine	Peptide	Gamma-glutamyl Amino Acid	33949	LC/MS Pos Early	100001294	1535	205.0819	165527	1948-29-4	NA	HMDB11667
285.1194_2740	552	gamma-glutamylhistidine	Peptide	Gamma-glutamyl Amino Acid	18245	LC/MS Pos Early	1235	2740	285.1194	7017195	37460-15-4	NA	NA
261.1445_2940	553	gamma-glutamylisoleucine*	Peptide	Gamma-glutamyl Amino Acid	34456	LC/MS Pos Early	100001485	2940	261.1445	14253342	NA	NA	HMDB11170
261.1445_2991	554	gamma-glutamylleucine	Peptide	Gamma-glutamyl Amino Acid	18369	LC/MS Pos Early	1268	2991	261.1445	151023	2566-39-4	NA	HMDB11171
279.1009_2640	557	gamma-glutamylmethionine	Peptide	Gamma-glutamyl Amino Acid	44872	LC/MS Pos Early	100001313	2640	279.1009	7009567	17663-87-5	NA	HMDB29155
295.1289_2992	558	gamma-glutamylphenylalanine	Peptide	Gamma-glutamyl Amino Acid	33422	LC/MS Pos Early	100000491	2992	295.1289	111299	7432-24-8	NA	HMDB00594
249.1081_1750	559	gamma-glutamylthreonine	Peptide	Gamma-glutamyl Amino Acid	33364	LC/MS Pos Early	100001314	1750	249.1081	76078708	5652-48-2	NA	HMDB29159
332.1252_1960	560	gamma-glutamyltryptophan	Peptide	Gamma-glutamyl Amino Acid	33947	LC/MS Neg	100001295	1960	332.1252	3989307	66471-20-3	NA	HMDB29160
311.1238_2518	561	gamma-glutamyltyrosine	Peptide	Gamma-glutamyl Amino Acid	2734	LC/MS Pos Early	1102	2518	311.1238	94340	7432-23-7	NA	HMDB11741
247.1289_2700	562	gamma-glutamylvaline	Peptide	Gamma-glutamyl Amino Acid	43829	LC/MS Pos Early	100001126	2700	247.1289	7015683	2746-34-1	NA	HMDB11172
416.3643_2384	3973	gamma-tocopherol/beta-tocopherol	Cofactors and Vitamins	Tocopherol Metabolism	52473	LC/MS Pos Late	100008998	2384	416.3643	NA	NA	NA	NA
349.0024_3616	4356	genistein sulfate*	Xenobiotics	Food Component/Plant	62061	LC/MS Neg	100020207	3616	349.0024	NA	NA	NA	NA
153.0193_905	200	gentisate	Amino Acid	Tyrosine Metabolism	18280	LC/MS Polar	100000447	905	153.0193	3469	490-79-9	C00628	HMDB00152
195.051_2922	4289	gluconate	Xenobiotics	Food Component/Plant	587	LC/MS Polar	338	2922	195.051	10690	527-07-1	C00257	HMDB00625
225.0616_2342	1071	glucose	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	48152	LC/MS Polar	572	2342	225.0616	5793	50-99-7	C00031	HMDB00122
193.0354_3233.3	1247	glucuronate	Carbohydrate	Aminosugar Metabolism	15443	LC/MS Polar	100000257	3233.3	193.0354	444791	207300-70-7	C00191	HMDB00127
345.1555_2728	5375	glucuronide of C10H18O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	61881	LC/MS Neg	100019990	2728	345.1555	NA	NA	NA	NA
345.1555_3790	5381	glucuronide of C10H18O2 (7)*	Partially Characterized Molecules	Partially Characterized Molecules	61887	LC/MS Neg	100020014	3790	345.1555	NA	NA	NA	NA
345.1555_3865	5382	glucuronide of C10H18O2 (8)*	Partially Characterized Molecules	Partially Characterized Molecules	61888	LC/MS Neg	100020015	3865	345.1555	NA	NA	NA	NA
405.1766_2590	5393	glucuronide of C12H22O4 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	61874	LC/MS Neg	100019984	2590	405.1766	NA	NA	NA	NA
429.1766_3932	5396	glucuronide of C14H22O4 (2)*	Partially Characterized Molecules	Partially Characterized Molecules	61970	LC/MS Neg	100020096	3932	429.1766	NA	NA	NA	NA
433.2079_3200	5398	glucuronide of C14H26O4 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	61876	LC/MS Neg	100019986	3200	433.2079	NA	NA	NA	NA
433.2079_3300	5399	glucuronide of C14H26O4 (2)*	Partially Characterized Molecules	Partially Characterized Molecules	61877	LC/MS Neg	100020009	3300	433.2079	NA	NA	NA	NA
319.1399_4125	5363	glucuronide of C8H16O2 (1)	Partially Characterized Molecules	Partially Characterized Molecules	61974	LC/MS Neg	100020002	4125	319.1399	NA	NA	NA	NA
462.177_3951	4471	glucuronide of piperine metabolite C17H21NO3 (3)*	Xenobiotics	Food Component/Plant	62290	LC/MS Neg	100020491	3951	462.177	NA	NA	NA	NA
462.177_3992	4472	glucuronide of piperine metabolite C17H21NO3 (4)*	Xenobiotics	Food Component/Plant	62291	LC/MS Neg	100020492	3992	462.177	NA	NA	NA	NA
462.177_4039	4473	glucuronide of piperine metabolite C17H21NO3 (5)*	Xenobiotics	Food Component/Plant	62292	LC/MS Neg	100020493	4039	462.177	NA	NA	NA	NA
148.0604_1500	42	glutamate	Amino Acid	Glutamate Metabolism	57	LC/MS Pos Early	561	1500	148.0604	611	56-86-0	C00025	HMDB00148
162.0761_2170	51	glutamate, gamma-methyl ester	Amino Acid	Glutamate Metabolism	33487	LC/MS Pos Early	100001103	2170	162.0761	68662	1499-55-4;1499-55-4	NA	HMDB61715
147.0764_1291	43	glutamine	Amino Acid	Glutamate Metabolism	53	LC/MS Pos Early	563	1291	147.0764	5961	56-85-9	C00064	HMDB00641
131.035_2900	1480	glutarate (C5-DC)	Lipid	Fatty Acid, Dicarboxylate	396	LC/MS Polar	339	2900	131.035	743	110-94-1	C00489	HMDB00661
276.1442_2393	118	glutaroylcarnitine (C5)	Amino Acid	Lysine Metabolism	44664	LC/MS Pos Early	100001593	2393	276.1442	71464488	102636-82-8	NA	HMDB13130
105.0193_2070.4	1091	glycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1572	LC/MS Polar	1052	2070.4	105.0193	752	600-19-1	C00258	HMDB00139
91.0401_758	2531	glycerol	Lipid	Glycerolipid Metabolism	15122	LC/MS Neg	1254	758	91.0401	753	56-81-5	C00116	HMDB00131
173.021_580	2532	glycerol 3-phosphate	Lipid	Glycerolipid Metabolism	43847	LC/MS Pos Early	100000258	580	173.021	754	29849-82-9	C00093	HMDB00126
216.0632_659	1973	glycerophosphoethanolamine	Lipid	Phospholipid Metabolism	37455	LC/MS Pos Early	100001620	659	216.0632	123874	33049-08-0	C01233	HMDB00114
245.0432_2430	2537	glycerophosphoglycerol	Lipid	Glycerolipid Metabolism	48857	LC/MS Polar	100001619	2430	245.0432	439964	NA	C03274	NA
258.1101_672	1969	glycerophosphorylcholine (GPC)	Lipid	Phospholipid Metabolism	15990	LC/MS Pos Early	100000269	672	258.1101	71920	28319-77-9	C00670	HMDB00086
76.0393_1375	1	glycine	Amino Acid	Glycine, Serine and Threonine Metabolism	58	LC/MS Pos Early	340	1375	76.0393	750	56-40-6	C00037	HMDB00123
220.0979_4005	5419	glycine conjugate of C10H12O2*	Partially Characterized Molecules	Partially Characterized Molecules	62145	LC/MS Neg	100020253	4005	220.0979	NA	NA	NA	NA
222.1136_4335	5420	glycine conjugate of C10H14O2 (1)*	Partially Characterized Molecules	Partially Characterized Molecules	62146	LC/MS Neg	100020254	4335	222.1136	NA	NA	NA	NA
464.3018_4734	3089	glyco-alpha-muricholate	Lipid	Primary Bile Acid Metabolism	62065	LC/MS Neg	100020213	4734	464.3018	NA	NA	NA	NA
464.3018_4762	3090	glyco-beta-muricholate	Lipid	Primary Bile Acid Metabolism	62066	LC/MS Neg	100020214	4762	464.3018	NA	NA	NA	NA
448.3068_5236.1	3082	glycochenodeoxycholate	Lipid	Primary Bile Acid Metabolism	32346	LC/MS Neg	1628	5236.1	448.3068	12544	16564-43-5	C05466	HMDB00637
263.6282_4820	3095	glycochenodeoxycholate 3-sulfate	Lipid	Primary Bile Acid Metabolism	52974	LC/MS Neg	100006641	4820	263.6282	NA	NA	NA	NA
311.6658_4806	3093	glycochenodeoxycholate glucuronide (1)	Lipid	Primary Bile Acid Metabolism	52983	LC/MS Neg	100009264	4806	311.6658	NA	NA	NA	NA
464.3018_5163	3075	glycocholate	Lipid	Primary Bile Acid Metabolism	18476	LC/MS Neg	342	5163	464.3018	10140	475-31-0;863-57-0	C01921	HMDB00138
640.3339_4533	3096	glycocholate glucuronide (1)	Lipid	Primary Bile Acid Metabolism	52977	LC/MS Neg	100009259	4533	640.3339	NA	NA	NA	NA
254.6229_4750	3149	glycocholenate sulfate*	Lipid	Secondary Bile Acid Metabolism	32599	LC/MS Neg	100001989	4750	254.6229	NA	NA	NA	NA
448.3068_5281	3105	glycodeoxycholate	Lipid	Secondary Bile Acid Metabolism	18477	LC/MS Neg	100000436	5281	448.3068	3035026	360-65-6	C05464	HMDB00631
263.6282_4875	3154	glycodeoxycholate 3-sulfate	Lipid	Secondary Bile Acid Metabolism	52975	LC/MS Neg	100006642	4875	263.6282	NA	NA	NA	NA
464.3018_5020	3140	glycohyocholate	Lipid	Secondary Bile Acid Metabolism	42574	LC/MS Neg	100004083	5020	464.3018	NA	NA	NA	NA
432.3119_5357.1	3115	glycolithocholate	Lipid	Secondary Bile Acid Metabolism	31912	LC/MS Neg	100001064	5357.1	432.3119	115245	474-74-8	C15557	HMDB00698
255.6307_5011	3116	glycolithocholate sulfate*	Lipid	Secondary Bile Acid Metabolism	32620	LC/MS Neg	100001657	5011	255.6307	72222	15324-64-8	C11301	HMDB02639
756.6348_3414	2754	glycosyl ceramide (d18:1/20:0, d16:1/22:0)*	Lipid	Hexosylceramides (HCER)	57595	LC/MS Pos Late	100015882	3414	756.6348	NA	NA	NA	NA
796.6661_3667	2757	glycosyl ceramide (d18:1/23:1, d17:1/24:1)*	Lipid	Hexosylceramides (HCER)	57448	LC/MS Pos Late	100015751	3667	796.6661	NA	NA	NA	NA
808.6661_3380	2758	glycosyl ceramide (d18:2/24:1, d18:1/24:2)*	Lipid	Hexosylceramides (HCER)	57453	LC/MS Pos Late	100015745	3380	808.6661	NA	NA	NA	NA
826.6767_3839	2740	glycosyl-N-(2-hydroxynervonoyl)-sphingosine (d18:1/24:1(2OH))*	Lipid	Hexosylceramides (HCER)	57444	LC/MS Pos Late	100015752	3839	826.6767	NA	NA	NA	NA
782.6505_3420	2744	glycosyl-N-behenoyl-sphingadienine (d18:2/22:0)*	Lipid	Hexosylceramides (HCER)	57421	LC/MS Pos Late	100015625	3420	782.6505	NA	NA	NA	NA
810.6818_3990	2739	glycosyl-N-nervonoyl-sphingosine (d18:1/24:1)*	Lipid	Hexosylceramides (HCER)	57369	LC/MS Pos Late	100001878	3990	810.6818	NA	NA	NA	NA
700.5722_2623	2733	glycosyl-N-palmitoyl-sphingosine (d18:1/16:0)	Lipid	Hexosylceramides (HCER)	53013	LC/MS Pos Late	100009272	2623	700.5722	NA	NA	NA	NA
728.6035_3053	2734	glycosyl-N-stearoyl-sphingosine (d18:1/18:0)	Lipid	Hexosylceramides (HCER)	52234	LC/MS Pos Late	100001882	3053	728.6035	NA	NA	NA	NA
448.3068_5033	3129	glycoursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	39379	LC/MS Neg	100002911	5033	448.3068	12310288	64480-66-6	NA	HMDB00708
203.002_2344	4073	guaiacol sulfate	Xenobiotics	Benzoate Metabolism	46111	LC/MS Neg	100004208	2344	203.002	22473	NA	NA	HMDB60013
199.0965_2656	5100	guaifenesin	Xenobiotics	Drug - Respiratory	43390	LC/MS Pos Early	100004286	2656	199.0965	3516	93-14-1	D00337	HMDB04998
116.0466_2884	454	guanidinoacetate	Amino Acid	Creatine Metabolism	43802	LC/MS Polar	344	2884	116.0466	763	352-97-6	C00581	HMDB00128
284.099_1728	3788	guanosine	Nucleotide	Purine Metabolism, Guanine containing	1573	LC/MS Pos Early	1099	1728	284.099	6802	118-00-3	C00387	HMDB00133
195.051_2750	3949	gulonate*	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	46957	LC/MS Polar	100001586	2750	195.051	152304	20246-53-1	C00257	HMDB03290
616.1762_1124	3995	heme	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	41754	LC/MS Pos Late	100001386	1124	616.1762	26945	14875-96-8	C00032	HMDB03178
315.233_5514	1385	heneicosapentaenoate (21:5n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57658	LC/MS Neg	100015797	5514	315.233	11998573	24257-10-1	NA	NA
129.0921_3670	1326	heptanoate (7:0)	Lipid	Medium Chain Fatty Acid	1644	LC/MS Neg	925	3670	129.0921	8094	111-14-8	C17714	HMDB00666
157.0506_2816	1495	heptenedioate (C7:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	61866	LC/MS Polar	100019981	2816	157.0506	NA	NA	NA	NA
251.2017_5398	1390	hexadecadienoate (16:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57652	LC/MS Neg	100009394	5398	251.2017	NA	28290-73-5	NA	HMDB00477
285.2071_4615	1516	hexadecanedioate (C16)	Lipid	Fatty Acid, Dicarboxylate	35678	LC/MS Neg	100001614	4615	285.2071	10459	505-54-4	C19615	HMDB00672
283.1915_4380	1517	hexadecenedioate (C16:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	61862	LC/MS Neg	100019975	4380	283.1915	NA	NA	NA	NA
260.1856_3358	1633	hexanoylcarnitine (C6)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	32328	LC/MS Pos Early	100000781	3358	260.1856	6426853	6920-35-0	NA	HMDB00705
243.135_2780	1596	hexanoylglutamine	Lipid	Fatty Acid Metabolism (Acyl Glutamine)	54907	LC/MS Neg	100001733	2780	243.135	NA	NA	NA	NA
172.0979_2900	1609	hexanoylglycine (C6)	Lipid	Fatty Acid Metabolism (Acyl Glycine)	35436	LC/MS Neg	100001527	2900	172.0979	99463	24003-67-6	NA	HMDB00701
178.051_2106.9	4038	hippurate	Xenobiotics	Benzoate Metabolism	15753	LC/MS Neg	100000014	2106.9	178.051	464	495-69-2	C01586	HMDB00714
154.0622_755.9	66	histidine	Amino Acid	Histidine Metabolism	59	LC/MS Neg	355	755.9	154.0622	6274	5934-29-2	C00135	HMDB00177
225.0993_970	743	histidylalanine	Peptide	Dipeptide	42027	LC/MS Neg	100003542	970	225.0993	351667	16874-75-2	NA	HMDB28878
189.1346_2882	423	homoarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	22137	LC/MS Pos Early	100000961	2882	189.1346	9085	156-86-5	C01924	HMDB00670
190.1186_1908	424	homocitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	22138	LC/MS Pos Early	100000963	1908	190.1186	65072	1190-49-4	C02427	HMDB00679
158.1176_1750	4410	homostachydrine*	Xenobiotics	Food Component/Plant	33009	LC/MS Pos Early	100001550	1750	158.1176	441447	1195-94-4	C08283	HMDB33433
508.2889_3600	971	HXGXA*	Peptide	Polypeptide	62508	LC/MS Neg	100001330	3600	508.2889	NA	NA	NA	NA
171.0411_2080	72	hydantoin-5-propionate	Amino Acid	Histidine Metabolism	40473	LC/MS Polar	100002514	2080	171.0411	782	5624-26-0	C05565	HMDB01212
295.9572_2046	4946	hydrochlorothiazide	Xenobiotics	Drug - Cardiovascular	39625	LC/MS Neg	100002734	2046	295.9572	3639	58-93-5	C07041	HMDB01928
188.9863_1395	5113	hydroquinone sulfate	Xenobiotics	Drug - Topical Agents	35322	LC/MS Neg	100001604	1395	188.9863	161220	123-31-9	C00530	HMDB02434
149.0557_1149	41	hydroxyasparagine	Amino Acid	Alanine and Aspartate Metabolism	62060	LC/MS Pos Early	100020205	1149	149.0557	97663	NA	C03124	HMDB32332
254.0953_5084	5052	hydroxybupropion	Xenobiotics	Drug - Psychoactive	32882	LC/MS Neg	100001309	5084	254.0953	446	NA	NA	HMDB12235
255.0874_1516	1527	hydroxy-CMPF*	Lipid	Fatty Acid, Dicarboxylate	62277	LC/MS Neg	100019794	1516	255.0874	NA	NA	NA	NA
193.0972_2030	4150	hydroxycotinine	Xenobiotics	Tobacco Metabolite	38661	LC/MS Pos Early	100002717	2030	193.0972	10219774	34834-67-8	NA	HMDB01390
373.1217_665	4982	hydroxypioglitazone (M-IV)	Xenobiotics	Drug - Metabolic	43580	LC/MS Pos Late	100004177	665	373.1217	NA	146062-44-4	NA	NA
407.2803_5046	3139	hyocholate	Lipid	Secondary Bile Acid Metabolism	34093	LC/MS Neg	100001279	5046	407.2803	92805	547-75-1	C17649	HMDB00760
110.027_724	404	hypotaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	590	LC/MS Pos Early	358	724	110.027	107812	300-84-5	C00519	HMDB00965
135.0312_1291.2	3729	hypoxanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	3127	LC/MS Neg	171	1291.2	135.0312	790	68-94-0	C00262	HMDB00157
205.1234_4925	4755	ibuprofen	Xenobiotics	Drug - Analgesics, Anesthetics	17799	LC/MS Neg	1487	4925	205.1234	3672	15687-27-1	D00126	HMDB01925
381.1555_4976	4760	ibuprofen acyl glucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	38366	LC/MS Neg	100002406	4976	381.1555	163959	115075-59-7	NA	NA
157.0608_2040	77	imidazole lactate	Amino Acid	Histidine Metabolism	15716	LC/MS Pos Early	100000263	2040	157.0608	440129	14403-45-3	C05568	HMDB02320
141.0659_2263	75	imidazole propionate	Amino Acid	Histidine Metabolism	40730	LC/MS Pos Early	100003434	2263	141.0659	70630	1074-59-5	NA	HMDB02271
134.0448_830	5264	iminodiacetate (IDA)	Xenobiotics	Chemical	21025	LC/MS Pos Early	100000900	830	134.0448	8897	142-73-4	C19911	HMDB11753
160.0404_1710	274	indole-3-carboxylate	Amino Acid	Tryptophan Metabolism	38116	LC/MS Neg	100002185	1710	160.0404	69867	771-50-6	C19837	HMDB03320
174.0561_2200	266	indoleacetate	Amino Acid	Tryptophan Metabolism	27513	LC/MS Neg	100001034	2200	174.0561	802	6505-45-9	C00954	HMDB00197
319.1652_3114	277	indoleacetoylcarnitine*	Amino Acid	Tryptophan Metabolism	62279	LC/MS Pos Early	100020479	3114	319.1652	NA	NA	NA	NA
302.1146_2535	271	indoleacetylglutamine	Amino Acid	Tryptophan Metabolism	42087	LC/MS Neg	100001731	2535	302.1146	25200879	NA	NA	HMDB13240
204.0666_2286	265	indolelactate	Amino Acid	Tryptophan Metabolism	18349	LC/MS Neg	100000463	2286	204.0666	92904	832-97-3	C02043	HMDB00671
188.0717_2795	269	indolepropionate	Amino Acid	Tryptophan Metabolism	32405	LC/MS Neg	100001083	2795	188.0717	3744	830-96-6	NA	HMDB02302
134.06_2575	4413	indolin-2-one	Xenobiotics	Food Component/Plant	43374	LC/MS Pos Early	100004318	2575	134.06	321710	59-48-3	C12312	NA
267.0735_1602.1	3728	inosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1123	LC/MS Neg	361	1602.1	267.0735	6021	58-63-9	C00294	HMDB00195
232.1543_2810	362	isobutyrylcarnitine (C4)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	33441	LC/MS Pos Early	100001055	2810	232.1543	168379	25518-49-4	NA	HMDB00736
144.0666_1420	363	isobutyrylglycine (C4)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	35437	LC/MS Neg	100001590	1420	144.0666	10855600	15926-18-8	NA	HMDB00730
173.0092_2970	1284	isocitric lactone	Energy	TCA Cycle	54724	LC/MS Polar	100009239	2970	173.0092	98259	4702-32-3	NA	NA
243.0333_3893	4585	isoeugenol sulfate	Xenobiotics	Food Component/Plant	48997	LC/MS Neg	100006089	3893	243.0333	NA	NA	NA	NA
132.1019_2800	328	isoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1125	LC/MS Pos Early	376	2800	132.1019	6306	73-32-5	C00407	HMDB00172
187.1088_1992	762	isoleucylglycine	Peptide	Dipeptide	40008	LC/MS Neg	100003169	1992	187.1088	342532	868-28-0	NA	HMDB28907
391.2854_4809	3124	isoursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	57577	LC/MS Neg	100002488	4809	391.2854	127601	78919-26-3	C17662	HMDB00686
101.0608_1564	303	isovalerate (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	44656	LC/MS Neg	100000708	1564	101.0608	10430	503-74-2	C08262	HMDB00718
246.17_3085	305	isovalerylcarnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	34407	LC/MS Pos Early	100001393	3085	246.17	6426851	31023-24-2	NA	HMDB00688
158.0823_1950	304	isovalerylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	35107	LC/MS Neg	100001452	1950	158.0823	546304	16284-60-9	NA	HMDB00678
591.3188_4190	4000	I-urobilinogen	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	32426	LC/MS Neg	100001226	4190	591.3188	26818	14684-37-8	C05790	HMDB04157
369.0915_4165	4981	ketopioglitazone	Xenobiotics	Drug - Metabolic	43579	LC/MS Neg	100004176	4165	369.0915	NA	146062-45-5	NA	NA
188.0353_2224	243	kynurenate	Amino Acid	Tryptophan Metabolism	1417	LC/MS Neg	98	2224	188.0353	3845	492-27-3	C01717	HMDB00715
209.0921_2739	239	kynurenine	Amino Acid	Tryptophan Metabolism	15140	LC/MS Pos Early	100000265	2739	209.0921	161166	2922-83-0	C00328	HMDB00684
89.0244_681.6	1088	lactate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	527	LC/MS Neg	482	681.6	89.0244	612	79-33-4	C00186	HMDB00190
387.1144_3500	1149	lactose	Carbohydrate	Disaccharides and Oligosaccharides	567	LC/MS Polar	393	3500	387.1144	84571	5965-66-2	C00243	HMDB00186
946.7189_3842	2766	lactosyl-N-behenoyl-sphingosine (d18:1/22:0)*	Lipid	Lactosylceramides (LCER)	57422	LC/MS Pos Late	100015623	3842	946.7189	NA	NA	NA	NA
972.7346_3778	2767	lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)*	Lipid	Lactosylceramides (LCER)	57370	LC/MS Pos Late	100015620	3778	972.7346	NA	NA	NA	NA
862.625_2527	2763	lactosyl-N-palmitoyl-sphingosine (d18:1/16:0)	Lipid	Lactosylceramides (LCER)	53010	LC/MS Pos Late	100009030	2527	862.625	NA	4201-62-1	NA	NA
256.0151_3379	5027	lamotrigine	Xenobiotics	Drug - Neurological	54762	LC/MS Pos Early	100009390	3379	256.0151	3878	NA	D00354	HMDB14695,HMDB05043
209.0591_1730	400	lanthionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	42002	LC/MS Pos Early	100003892	1730	209.0591	98504	468821	NA	NA
199.1704_5300	1334	laurate (12:0)	Lipid	Medium Chain Fatty Acid	1645	LC/MS Neg	181	5300	199.1704	3893	143-07-7	C02679	HMDB00638
344.2795_1235	1640	laurylcarnitine (C12)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	34534	LC/MS Pos Late	100001392	1235	344.2795	10427569	25518-54-1	NA	HMDB02250
132.1019_2864	288	leucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	60	LC/MS Pos Early	397	2864	132.1019	6106	61-90-5	C00123	HMDB00687
189.1234_2778	781	leucylglycine	Peptide	Dipeptide	40045	LC/MS Pos Early	100003185	2778	189.1234	79070	686-50-0	NA	HMDB28929
171.1128_1925	5028	levetiracetam	Xenobiotics	Drug - Neurological	57641	LC/MS Pos Early	100015873	1925	171.1128	5284583	102767-28-2	D00709,C07841	NA
235.1805_3250	4778	lidocaine	Xenobiotics	Drug - Analgesics, Anesthetics	35661	LC/MS Pos Early	100001538	3250	235.1805	3676	137-58-6	D00358	HMDB14426
815.7001_3437	2784	lignoceroyl sphingomyelin (d18:1/24:0)	Lipid	Sphingomyelins	57330	LC/MS Pos Late	100006298	3437	815.7001	NA	60037-60-7	NA	NA
512.4673_1603	1648	lignoceroylcarnitine (C24)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)	57515	LC/MS Pos Late	100015834	1603	512.4673	NA	NA	NA	NA
279.233_5535	1391	linoleate (18:2n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1105	LC/MS Neg	180	5535	279.233	5280450	60-33-3	C01595	HMDB00673
277.2173_5450	1393	linolenate (18:3n3 or 3n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	34035	LC/MS Neg	100001337	5450	277.2173	5280934	NA	C06426	HMDB03073
422.3265_1310	1668	linolenoylcarnitine (C18:3)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)	57511	LC/MS Pos Late	100015831	1310	422.3265	NA	NA	NA	NA
322.2752_6150	1918	linoleoyl ethanolamide	Lipid	Endocannabinoid	52608	LC/MS Neg	100006726	6150	322.2752	5283446	68171-52-8	NA	HMDB12252
658.5405_2590	2629	linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]*	Lipid	Diacylglycerol	54955	LC/MS Pos Late	100010922	2590	658.5405	NA	NA	NA	HMDB07257
658.5405_2650	2630	linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]*	Lipid	Diacylglycerol	54956	LC/MS Pos Late	100010923	2650	658.5405	NA	NA	NA	HMDB07257
424.3421_1430	1667	linoleoylcarnitine (C18:2)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Polyunsaturated)	46223	LC/MS Pos Late	100003151	1430	424.3421	6450015	36816-10-1	NA	HMDB06469
366.3367_1388	1714	linoleoylcholine*	Lipid	Fatty Acid Metabolism (Acyl Choline)	57463	LC/MS Pos Late	100015760	1388	366.3367	NA	NA	NA	NA
634.5405_2720	2619	linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]*	Lipid	Diacylglycerol	54968	LC/MS Pos Late	100010941	2720	634.5405	NA	NA	NA	HMDB07248
404.2191_2617	4955	lisinopril	Xenobiotics	Drug - Cardiovascular	54787	LC/MS Neg	100009389	2617	404.2191	3937	76547-98-3	NA	NA
227.12_4811	3113	lithocholate sulfate (1)	Lipid	Secondary Bile Acid Metabolism	62526	LC/MS Neg	100020823	4811	227.12	NA	NA	NA	NA
227.12_5028	3114	lithocholic acid sulfate (2)	Lipid	Secondary Bile Acid Metabolism	62527	LC/MS Neg	100020824	5028	227.12	NA	NA	NA	NA
595.349_901	4002	L-urobilin	Cofactors and Vitamins	Hemoglobin and Porphyrin Metabolism	40173	LC/MS Pos Late	100002568	901	595.349	5280818	34217-90-8	C05793	HMDB04159
147.1128_2850	97	lysine	Amino Acid	Lysine Metabolism	1301	LC/MS Pos Early	407	2850	147.1128	5962	56-87-1	C00047	HMDB00182
133.0143_615.6	1291	malate	Energy	TCA Cycle	1303	LC/MS Neg	409	615.6	133.0143	525	6915-15-7	C00149	HMDB00156
115.0037_2640	1492	maleate	Lipid	Fatty Acid, Dicarboxylate	20676	LC/MS Polar	100000707	2640	115.0037	444266	110-16-7	C01384	HMDB00176
248.1129_2086	1308	malonylcarnitine	Lipid	Fatty Acid Synthesis	37059	LC/MS Pos Early	100001526	2086	248.1129	22833583	853728-01-5	NA	HMDB02095
387.1144_3329.4	1144	maltose	Carbohydrate	Glycogen Metabolism	15586	LC/MS Polar	913	3329.4	387.1144	10991489	6363-53-7	C00208	HMDB00163
181.0718_2320	1194	mannitol/sorbitol	Carbohydrate	Fructose, Mannose and Galactose Metabolism	46142	LC/MS Polar	100001740	2320	181.0718	5780	NA	C00794	HMDB00247
195.051_2736	4432	mannonate*	Xenobiotics	Food Component/Plant	62864	LC/MS Polar	100003695	2736	195.051	3246006	642-99-9	NA	NA
225.0616_2200	1195	mannose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	48153	LC/MS Polar	803	2200	225.0616	18950	3458-28-4	C00159	HMDB00169
269.2486_5731	1341	margarate (17:0)	Lipid	Long Chain Saturated Fatty Acid	1121	LC/MS Neg	891	5731	269.2486	10465	506-12-7	NA	HMDB02259
414.3578_1424	1644	margaroylcarnitine (C17)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)	57512	LC/MS Pos Late	100004054	1424	414.3578	NA	106182-29-0	NA	HMDB06210
130.1087_2817	4980	metformin	Xenobiotics	Drug - Metabolic	38306	LC/MS Pos Early	100002405	2817	130.1087	4091	1115-70-4	C07151	HMDB01921
150.0583_2526	370	methionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1302	LC/MS Pos Early	415	2526	150.0583	6137	63-68-3	C00073	HMDB00696
182.0482_1250	374	methionine sulfone	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	44878	LC/MS Pos Early	100004635	1250	182.0482	69961	820-10-0	NA	NA
166.0533_1272	375	methionine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	18374	LC/MS Pos Early	100000039	1272	166.0533	158980	3226-65-1	C02989	HMDB02005
193.0718_1070	4546	methyl glucopyranoside (alpha + beta)	Xenobiotics	Food Component/Plant	46144	LC/MS Neg	100005864	1070	193.0718	NA	NA	NA	NA
188.0717_4548	4436	methyl indole-3-acetate	Xenobiotics	Food Component/Plant	1584	LC/MS Neg	1104	4548	188.0717	74706	1912-33-0	NA	HMDB29738
230.9969_2873	4108	methyl-4-hydroxybenzoate sulfate	Xenobiotics	Benzoate Metabolism	48429	LC/MS Neg	100006116	2873	230.9969	NA	NA	NA	NA
117.0193_3078.4	1595	methylmalonate (MMA)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1496	LC/MS Polar	418	3078.4	117.0193	487	516-05-2	C02170	HMDB00202
237.0227_4117	5269	methylnaphthyl sulfate (1)*	Xenobiotics	Chemical	61872	LC/MS Neg	100020005	4117	237.0227	NA	NA	NA	NA
237.0227_4163	5270	methylnaphthyl sulfate (2)*	Xenobiotics	Chemical	61873	LC/MS Neg	100020006	4163	237.0227	NA	NA	NA	NA
131.035_2800	347	methylsuccinate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15745	LC/MS Polar	2051	2800	131.035	10349	498-21-5	NA	HMDB01844
300.1473_3091	4966	metoclopramide	Xenobiotics	Drug - Gastrointestinal	57666	LC/MS Pos Early	100015782	3091	300.1473	4168	364-62-5	C07868,D00726	HMDB15363
268.1907_760	4925	metoprolol	Xenobiotics	Drug - Cardiovascular	18037	LC/MS Pos Late	2028	760	268.1907	4171	56392-17-7	D02358	HMDB01932
268.1543_2950	4926	metoprolol acid metabolite*	Xenobiotics	Drug - Cardiovascular	34109	LC/MS Pos Early	100001385	2950	268.1543	62936	56392-14-4	NA	NA
172.0717_2046	4839	metronidazole	Xenobiotics	Drug - Antibiotic	57642	LC/MS Pos Early	100015878	2046	172.0717	4173	73334-05-1	D00409	HMDB15052
286.1438_2591	4782	morphine	Xenobiotics	Drug - Analgesics, Anesthetics	21174	LC/MS Pos Early	100000911	2591	286.1438	5288826	57-27-2	C01516	HMDB14440
460.1613_2495	4800	morphine-3-glucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	61844	LC/MS Neg	100016052	2495	460.1613	5484731	NA	C16643	HMDB41936
460.1613_3077	4799	morphine-6-glucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	61845	LC/MS Neg	100016053	3077	460.1613	5360621	NA	C16578	HMDB41937
319.1187_4185	4889	mycophenolic acid	Xenobiotics	Drug - Antiinflammatory, Immunosuppressant	54800	LC/MS Neg	100009253	4185	319.1187	446541	24280-93-1	C20380,D05096	HMDB15159
495.1508_2627	4890	mycophenolic acid glucuronide	Xenobiotics	Drug - Antiinflammatory, Immunosuppressant	54792	LC/MS Neg	100009254	2627	495.1508	6442661	NA	NA	NA
225.0616_3506.3	1936	myo-inositol	Lipid	Inositol Metabolism	1124	LC/MS Polar	363	3506.3	225.0616	892	87-89-8	C00137	HMDB00211
227.2017_5440	1338	myristate (14:0)	Lipid	Long Chain Saturated Fatty Acid	1365	LC/MS Neg	519	5440	227.2017	11005	544-63-8	C06424	HMDB00806
225.186_5346.9	1351	myristoleate (14:1n5)	Lipid	Long Chain Monounsaturated Fatty Acid	32418	LC/MS Neg	100001198	5346.9	225.186	5281119	544-64-9	C08322	HMDB02000
370.2947_1316	1660	myristoleoylcarnitine (C14:1)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	48182	LC/MS Pos Late	100006051	1316	370.2947	90659872	889848-55-9	NA	NA
677.5592_2060	2774	myristoyl dihydrosphingomyelin (d18:0/14:0)*	Lipid	Dihydrosphingomyelins	57365	LC/MS Pos Late	100009038	2060	677.5592	NA	NA	NA	HMDB12085
372.3108_1350	1641	myristoylcarnitine (C14)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)	33952	LC/MS Pos Late	100001270	1350	372.3108	6426854	18822-89-4	NA	HMDB05066
168.0302_1525	4439	N-(2-furoyl)glycine	Xenobiotics	Food Component/Plant	31536	LC/MS Neg	100001086	1525	168.0302	21863	5657-19-2;5657-19-2	NA	HMDB00439
160.1332_2186	128	N,N,N-trimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	57687	LC/MS Pos Early	100015962	2186	160.1332	NA	NA	NA	NA
146.1176_2290	127	N,N-dimethyl-5-aminovalerate	Amino Acid	Lysine Metabolism	62819	LC/MS Pos Early	100020842	2290	146.1176	NA	NA	NA	NA
287.2442_3105	478	N1,N12-diacetylspermine	Amino Acid	Polyamine Metabolism	52987	LC/MS Pos Early	100002132	3105	287.2442	132680	61345-83-3	C03413	HMDB02172
151.0513_1668	3920	N1-Methyl-2-pyridone-5-carboxamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	40469	LC/MS Neg	100001468	1668	151.0513	69698	701-44-0	C05842	HMDB04193
282.1197_2120	3759	1-methyladenosine	Nucleotide	Purine Metabolism, Adenine containing	15650	LC/MS Pos Early	1242	2120	282.1197	27476	15763-06-1	C02494	HMDB03331
283.1037_1430	3735	N1-methylinosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	48351	LC/MS Pos Early	100001409	1430	283.1037	65095	20245-33-4	NA	HMDB02721
312.1303_2210	3797	N2,N2-dimethylguanosine	Nucleotide	Purine Metabolism, Guanine containing	35137	LC/MS Pos Early	100001412	2210	312.1303	92919	2140-67-2	NA	HMDB04824
215.1037_1367	437	N2,N5-diacetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	43591	LC/MS Neg	100004575	1367	215.1037	10398396	39825-23-5	NA	NA
187.1088_3372.6	98	N2-acetyllysine	Amino Acid	Lysine Metabolism	36751	LC/MS Polar	100001721	3372.6	187.1088	92907	1946-82-3	C12989	HMDB00446
310.0503_1745	4857	N4-acetyl-5-hydroxysulfamethoxazole*	Xenobiotics	Drug - Antibiotic	62107	LC/MS Neg	100020244	1745	310.0503	NA	NA	NA	NA
284.0888_2040	3857	N4-acetylcytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	35130	LC/MS Neg	100001413	2040	284.0888	107461	3768-18-1	NA	HMDB05923
294.0554_2489	4858	N4-acetylsulfamethoxazole*	Xenobiotics	Drug - Antibiotic	62106	LC/MS Neg	100020243	2489	294.0554	65280	NA	C13061,D01601	HMDB13854
189.1598_2825	108	N6,N6,N6-trimethyllysine	Amino Acid	Lysine Metabolism	1498	LC/MS Pos Early	189	2825	189.1598	440120	23284-33-5	C03793	HMDB01325
175.1441_2831	107	N6,N6-dimethyllysine	Amino Acid	Lysine Metabolism	62862	LC/MS Pos Early	100020417	2831	175.1441	193344	2259-86-1	C05545	HMDB13287
187.1088_1059	99	N6-acetyllysine	Amino Acid	Lysine Metabolism	36752	LC/MS Neg	100001734	1059	187.1088	92832	692-04-6	C02727	HMDB00206
411.127_2164	3770	N6-carbamoylthreonyladenosine	Nucleotide	Purine Metabolism, Adenine containing	35157	LC/MS Neg	100001415	2164	411.127	161466	24719-82-2	NA	HMDB41623
205.1183_2500	1275	N6-carboxymethyllysine	Carbohydrate	Advanced Glycation End-product	36713	LC/MS Pos Early	100001768	2500	205.1183	123800	1404817	NA	NA
161.1285_2831	106	N6-methyllysine	Amino Acid	Lysine Metabolism	62860	LC/MS Pos Early	100003415	2831	161.1285	164795	1188-07-4	C02728	HMDB02038
292.075_2146	4828	N-acetyl sulfapyridine	Xenobiotics	Drug - Antibiotic	48680	LC/MS Pos Early	100006229	2146	292.075	58638	19077-98-6	NA	NA
212.1028_2100	71	N-acetyl-1-methylhistidine*	Amino Acid	Histidine Metabolism	43255	LC/MS Pos Early	100004299	2100	212.1028	193270	NA	NA	NA
200.1292_3943	1577	N-acetyl-2-aminooctanoate*	Lipid	Fatty Acid, Amino	62059	LC/MS Neg	100020204	3943	200.1292	95555	NA	NA	HMDB59745
210.0884_1360	70	N-acetyl-3-methylhistidine*	Amino Acid	Histidine Metabolism	43256	LC/MS Neg	100002204	1360	210.0884	193270	37841-04-6	NA	NA
130.051_1564.8	30	N-acetylalanine	Amino Acid	Alanine and Aspartate Metabolism	1585	LC/MS Polar	1110	1564.8	130.051	88064	97-69-8	C02847	HMDB00766
220.0638_1348	4301	N-acetylalliin	Xenobiotics	Food Component/Plant	45404	LC/MS Pos Early	100005367	1348	220.0638	NA	NA	NA	NA
217.1295_2245	429	N-acetylarginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	33953	LC/MS Pos Early	100001266	2245	217.1295	67427	155-84-0	C02562	HMDB04620
174.0408_620.5	36	N-acetylaspartate (NAA)	Amino Acid	Alanine and Aspartate Metabolism	22185	LC/MS Neg	100000787	620.5	174.0408	65065	997-55-7;997-55-7	C01042	HMDB00812
305.098_1035	53	N-acetyl-aspartyl-glutamate (NAAG)	Amino Acid	Glutamate Metabolism	35665	LC/MS Pos Early	100001612	1035	305.098	5255	3106-85-2	C12270	HMDB01067
130.051_773	3843	N-acetyl-beta-alanine	Nucleotide	Pyrimidine Metabolism, Uracil containing	37432	LC/MS Neg	100002102	773	130.051	76406	3025-95-4	C01073	NA
267.1099_1235	80	N-acetylcarnosine	Amino Acid	Histidine Metabolism	43488	LC/MS Neg	100004046	1235	267.1099	9903482	56353-15-2	NA	HMDB12881
216.099_940	433	N-acetylcitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	48434	LC/MS Neg	100001577	940	216.099	656979	33965-42-3	C15532	HMDB00856
222.0972_715	1273	N-acetylglucosamine/N-acetylgalactosamine	Carbohydrate	Aminosugar Metabolism	46539	LC/MS Pos Early	100006435	715	222.0972	24139	NA	NA	HMDB00215
336.1402_1212	1270	N-acetylglucosaminylasparagine	Carbohydrate	Aminosugar Metabolism	48149	LC/MS Pos Early	1215	1212	336.1402	123826	2776-93-4	C04540	HMDB00489
190.071_1050	45	N-acetylglutamate	Amino Acid	Glutamate Metabolism	15720	LC/MS Pos Early	100000282	1050	190.071	70914	1430871	C00624	HMDB01138
187.0724_2140	46	N-acetylglutamine	Amino Acid	Glutamate Metabolism	33943	LC/MS Polar	100001253	2140	187.0724	182230	2490-97-3	C02716	HMDB06029
118.0499_826	2	N-acetylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	27710	LC/MS Pos Early	100001006	826	118.0499	10972	543-24-8	NA	HMDB00532
198.0873_2065	69	N-acetylhistidine	Amino Acid	Histidine Metabolism	33946	LC/MS Pos Early	100001293	2065	198.0873	75619	39145-52-3	C02997	HMDB32055
172.0979_2325	330	N-acetylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	33967	LC/MS Neg	100001276	2325	172.0979	306109	3077-46-1	NA	HMDB61684
203.139_2305	468	N-acetyl-isoputreanine	Amino Acid	Polyamine Metabolism	62309	LC/MS Pos Early	100020487	2305	203.139	NA	NA	NA	NA
249.0881_2378	241	N-acetylkynurenine (2)	Amino Acid	Tryptophan Metabolism	48757	LC/MS Neg	100006378	2378	249.0881	NA	NA	NA	NA
172.0979_2400	289	N-acetylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1587	LC/MS Neg	1082	2400	172.0979	70912	1188-21-2	C02710	HMDB11756
190.0543_1787	371	N-acetylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	1589	LC/MS Neg	1083	1787	190.0543	448580	65-82-7	C02712	HMDB11745
310.1133_660	1259	N-acetylneuraminate	Carbohydrate	Aminosugar Metabolism	32377	LC/MS Pos Early	1162	660	310.1133	439197	131-48-6	C00270	HMDB00230
206.0823_2597	130	N-acetylphenylalanine	Amino Acid	Phenylalanine Metabolism	33950	LC/MS Neg	100001256	2597	206.0823	74839	2018-61-3	C03519	HMDB00512
158.0812_1695	434	N-acetylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	34387	LC/MS Pos Early	100001334	1695	158.0812	322640	1074-79-9	NA	NA
131.1179_2230	464	N-acetylputrescine	Amino Acid	Polyamine Metabolism	37496	LC/MS Pos Early	192	2230	131.1179	122356	18233-70-0	C02714	HMDB02064
146.0459_2000	10	N-acetylserine	Amino Acid	Glycine, Serine and Threonine Metabolism	37076	LC/MS Polar	100001851	2000	146.0459	65249	97-14-3	NA	HMDB02931
166.018_800	407	N-acetyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	48187	LC/MS Neg	100005466	800	166.018	159864	NA	NA	NA
215.1037_1496	4531	N-acetyltheanine	Xenobiotics	Food Component/Plant	62711	LC/MS Neg	100020514	1496	215.1037	NA	NA	NA	NA
160.0615_821.6	17	N-acetylthreonine	Amino Acid	Glycine, Serine and Threonine Metabolism	33939	LC/MS Neg	100001274	821.6	160.0615	152204	17093-74-2	NA	HMDB62557
245.0932_2630	229	N-acetyltryptophan	Amino Acid	Tryptophan Metabolism	33959	LC/MS Neg	100001254	2630	245.0932	700653	1218-34-4	C03137	HMDB13713
222.0772_1680	152	N-acetyltyrosine	Amino Acid	Tyrosine Metabolism	32390	LC/MS Neg	100001104	1680	222.0772	68310	537-55-3	NA	HMDB00866
158.0823_1704	354	N-acetylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1591	LC/MS Neg	1084	1704	158.0823	66789	96-81-1	NA	HMDB11757
175.1077_2000	436	N-alpha-acetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	32984	LC/MS Pos Early	100000285	2000	175.1077	439232	1572591	C00437	HMDB03357
229.087_4155	4752	naproxen	Xenobiotics	Drug - Analgesics, Anesthetics	12122	LC/MS Neg	1384	4155	229.087	156391	22204-53-1	C01517	HMDB01923
447.0933_3144	4444	naringenin 7-glucuronide	Xenobiotics	Food Component/Plant	54924	LC/MS Neg	100010898	3144	447.0933	NA	NA	NA	NA
620.5976_3911	2710	N-behenoyl-sphingadienine (d18:2/22:0)*	Lipid	Ceramides	57372	LC/MS Pos Late	100015624	3911	620.5976	NA	NA	NA	NA
133.0608_950	34	N-carbamoylalanine	Amino Acid	Alanine and Aspartate Metabolism	52340	LC/MS Pos Early	100006369	950	133.0608	426409	77340-50-2	NA	NA
173.0932_858	435	N-delta-acetylornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	43249	LC/MS Neg	100004523	858	173.0932	9920500	NA	NA	NA
296.1216_874	5080	N-desalkylquetiapine*	Xenobiotics	Drug - Psychoactive	62484	LC/MS Pos Late	100020805	874	296.1216	11369918	NA	NA	NA
510.4517_1602	1665	nervonoylcarnitine (C24:1)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	57531	LC/MS Pos Late	100015846	1602	510.4517	NA	NA	NA	NA
164.0353_2150	245	N-formylanthranilic acid	Amino Acid	Tryptophan Metabolism	43549	LC/MS Neg	100004561	2150	164.0353	101399	3342-77-6	C05653	HMDB04089
176.0387_1543.8	372	N-formylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	2829	LC/MS Neg	194	1543.8	176.0387	439750	4289-98-9	C03145	HMDB01015
192.0666_2360	208	N-formylphenylalanine	Amino Acid	Tyrosine Metabolism	48433	LC/MS Neg	100006056	2360	192.0666	759256	13200-85-6	NA	NA
123.0553_1942	3901	nicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	594	LC/MS Pos Early	432	1942	123.0553	936	98-92-0	C00153	HMDB01406
255.0976_2040	3904	nicotinamide riboside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	33013	LC/MS Pos Early	100001310	2040	255.0976	439924	1341-23-7	C03150	HMDB00855
256.0816_1536	3899	nicotinate ribonucleoside	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	33471	LC/MS Pos Early	100001316	1536	256.0816	161234	2625-49-2	C05841	HMDB06809
347.1238_1005	4931	nifedipine	Xenobiotics	Drug - Cardiovascular	34598	LC/MS Pos Late	100001514	1005	347.1238	4485	21829-25-4	D00437,C07266	NA
355.2643_5657	1389	nisinate (24:6n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	57810	LC/MS Neg	100015785	5657	355.2643	11792612	68378-49-4	NA	HMDB02007
336.2544_5510	1619	N-linoleoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	32462	LC/MS Neg	1506	5510	336.2544	6433346	315636	NA	NA
386.2371_5505	1913	N-linoleoyltaurine*	Lipid	Endocannabinoid	61826	LC/MS Neg	100005814	5505	386.2371	NA	NA	NA	NA
104.0706_1580	31	N-methylalanine	Amino Acid	Alanine and Aspartate Metabolism	37069	LC/MS Pos Early	100001823	1580	104.0706	5288725	600-21-5	C02721	HMDB01906
146.0812_1145	439	N-methylhydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	62068	LC/MS Pos Early	100020215	1145	146.0812	NA	NA	NA	NA
144.1019_1932	4706	N-methylpipecolate	Xenobiotics	Bacterial/Fungal	47101	LC/MS Pos Early	100005383	1932	144.1019	11286529	41447-17-0	NA	NA
130.0863_1335	445	N-methylproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	37431	LC/MS Pos Early	100001956	1335	130.0863	557	475-11-6	NA	NA
138.023_1650	406	N-methyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	42989	LC/MS Polar	100004056	1650	138.023	7882	107-68-6	NA	NA
368.2806_5600	1931	N-oleoylserine	Lipid	Endocannabinoid	57664	LC/MS Neg	100015641	5600	368.2806	NA	NA	NA	NA
388.2527_5610	1909	N-oleoyltaurine	Lipid	Endocannabinoid	39732	LC/MS Neg	100003119	5610	388.2527	6437033	52514-04-2	NA	NA
297.2799_6068	1343	nonadecanoate (19:0)	Lipid	Long Chain Saturated Fatty Acid	1356	LC/MS Neg	892	6068	297.2799	12591	646-30-0	C16535	HMDB00772
302.2326_1003	1637	nonanoylcarnitine (C9)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	61775	LC/MS Pos Late	100006620	1003	302.2326	NA	NA	NA	HMDB13288
276.123_3176	4784	norbenzoylecgonine*	Xenobiotics	Drug - Analgesics, Anesthetics	43781	LC/MS Pos Early	100004657	3176	276.123	74765378	NA	NA	NA
296.1257_1008	5051	norfluoxetine	Xenobiotics	Drug - Psychoactive	37252	LC/MS Pos Late	100003769	1008	296.1257	4541	83891-03-6	NA	HMDB60551
312.2544_5580	1615	N-palmitoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	42092	LC/MS Neg	100003686	5580	312.2544	151008	2441-41-0	NA	HMDB13034
524.5037_2645	2720	N-palmitoyl-heptadecasphingosine (d17:1/16:0)*	Lipid	Ceramides	57430	LC/MS Pos Late	100015731	2645	524.5037	NA	NA	NA	NA
342.265_5557	1933	N-palmitoylserine	Lipid	Endocannabinoid	57659	LC/MS Neg	100015640	5557	342.265	6453686	58725-46-5;474943-14-1	NA	NA
536.5037_2490	2708	N-palmitoyl-sphingadienine (d18:2/16:0)*	Lipid	Ceramides	57416	LC/MS Pos Late	100015609	2490	536.5037	NA	NA	NA	NA
540.535_3090	2690	N-palmitoyl-sphinganine (d18:0/16:0)	Lipid	Dihydroceramides	52604	LC/MS Pos Late	100009028	3090	540.535	5283572	5966-29-0	NA	HMDB11760
538.5194_2893	2698	N-palmitoyl-sphingosine (d18:1/16:0)	Lipid	Ceramides	44877	LC/MS Pos Late	1518	2893	538.5194	5283564	24696-26-2	NA	HMDB04949
370.2963_5777	1932	N-stearoylserine*	Lipid	Endocannabinoid	61822	LC/MS Neg	100019957	5777	370.2963	NA	NA	NA	NA
564.535_2846	2709	N-stearoyl-sphingadienine (d18:2/18:0)*	Lipid	Ceramides	57417	LC/MS Pos Late	100015632	2846	564.535	NA	NA	NA	NA
568.5663_3526	2691	N-stearoyl-sphinganine (d18:0/18:0)*	Lipid	Dihydroceramides	1759	LC/MS Pos Late	922	3526	568.5663	5283573	2304-80-5	NA	NA
566.5507_3392	2702	N-stearoyl-sphingosine (d18:1/18:0)*	Lipid	Ceramides	54979	LC/MS Pos Late	1547	3392	566.5507	5283565	104404-17-3	NA	HMDB04950
390.2684_5782	1910	N-stearoyltaurine	Lipid	Endocannabinoid	39730	LC/MS Neg	100003240	5782	390.2684	168274	63155-80-6	NA	NA
187.0071_2796	4122	o-cresol sulfate	Xenobiotics	Benzoate Metabolism	36845	LC/MS Neg	100001806	2796	187.0071	11615528	NA	NA	NA
309.2071_4676	1521	octadecadienedioate (C18:2-DC)*	Lipid	Fatty Acid, Dicarboxylate	61860	LC/MS Neg	100019982	4676	309.2071	NA	NA	NA	NA
313.2384_5043	1519	octadecanedioate (C18)	Lipid	Fatty Acid, Dicarboxylate	36754	LC/MS Neg	100001615	5043	313.2384	70095	871-70-5	NA	HMDB00782
458.3476_1227	1688	octadecanedioylcarnitine (C18-DC)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	61867	LC/MS Pos Late	100005998	1227	458.3476	NA	123233-50-1	NA	NA
311.2228_4875	1520	octadecenedioate (C18:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	61861	LC/MS Neg	100019978	4875	311.2228	NA	NA	NA	NA
456.332_1180	1689	octadecenedioylcarnitine (C18:1-DC)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	61865	LC/MS Pos Late	100005996	1180	456.332	NA	251981-06-3	NA	NA
288.2169_950	1636	octanoylcarnitine (C8)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Medium Chain)	33936	LC/MS Pos Late	100001247	950	288.2169	123701	3671-77-0	C02838	HMDB00791
250.1802_3045	4789	O-desmethyltramadol	Xenobiotics	Drug - Analgesics, Anesthetics	53239	LC/MS Pos Early	100006382	3045	250.1802	130829	73986-53-5	NA	HMDB60997
426.2123_2741	4790	O-desmethyltramadol glucuronide	Xenobiotics	Drug - Analgesics, Anesthetics	52357	LC/MS Pos Early	100006383	2741	426.2123	NA	383891-39-2	NA	NA
264.1958_3253	5055	O-desmethylvenlafaxine	Xenobiotics	Drug - Psychoactive	43334	LC/MS Pos Early	100004173	3253	264.1958	125017	300827-87-6	D07793	HMDB60532
573.2406_5015	4988	o-hydroxyatorvastatin	Xenobiotics	Drug - Metabolic	47883	LC/MS Neg	100005933	5015	573.2406	9808225	214217-86-4	NA	NA
280.2646_6581	1565	oleamide	Lipid	Fatty Acid, Amide	32458	LC/MS Neg	1504	6581	280.2646	5283387	301-02-0	C19670	HMDB02117
281.2486_5655	1358	oleate/vaccenate (18:1)	Lipid	Long Chain Monounsaturated Fatty Acid	52285	LC/MS Neg	100008930	5655	281.2486	NA	NA	NA	NA
326.3054_1661	1896	oleoyl ethanolamide	Lipid	Endocannabinoid	38102	LC/MS Pos Late	1137	1661	326.3054	5283454	11-58-0;111-58-0	NA	HMDB02088
660.5562_2907	2627	oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]*	Lipid	Diacylglycerol	54960	LC/MS Pos Late	100010936	2907	660.5562	NA	NA	NA	HMDB07228
660.5562_2990	2628	oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]*	Lipid	Diacylglycerol	54961	LC/MS Pos Late	100010937	2990	660.5562	NA	NA	NA	HMDB07228
426.3578_1423	1662	oleoylcarnitine (C18)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	35160	LC/MS Pos Late	100001501	1423	426.3578	6441392	38677-66-6	NA	HMDB05065
368.3523_1449	1710	oleoylcholine	Lipid	Fatty Acid Metabolism (Acyl Choline)	53260	LC/MS Pos Late	100009331	1449	368.3523	NA	NA	NA	NA
636.5562_3115	2614	oleoyl-linoleoyl-glycerol (18:1/18:2) [1]	Lipid	Diacylglycerol	46798	LC/MS Pos Late	100002989	3115	636.5562	NA	106292-55-1	NA	HMDB07219
636.5562_3223	2615	oleoyl-linoleoyl-glycerol (18:1/18:2) [2]	Lipid	Diacylglycerol	46799	LC/MS Pos Late	100002990	3223	636.5562	NA	104346-53-4	NA	HMDB07219
638.5718_3571	2611	oleoyl-oleoyl-glycerol (18:1/18:1)  [1]*	Lipid	Diacylglycerol	54945	LC/MS Pos Late	100010918	3571	638.5718	NA	NA	NA	HMDB07218
638.5718_3695	2612	oleoyl-oleoyl-glycerol (18:1/18:1) [2]*	Lipid	Diacylglycerol	54946	LC/MS Pos Late	100010919	3695	638.5718	NA	NA	NA	HMDB07218
445.1994_3747	4953	olmesartan	Xenobiotics	Drug - Cardiovascular	53256	LC/MS Neg	100006239	3747	445.1994	158781	144689-24-7	D05246	HMDB14420
344.1074_4673	4972	omeprazole	Xenobiotics	Drug - Gastrointestinal	38600	LC/MS Neg	100002725	4673	344.1074	4594	73590-58-6	C07324	HMDB01913
294.1601_760	4965	ondansetron	Xenobiotics	Drug - Gastrointestinal	57794	LC/MS Pos Late	100015776	760	294.1601	4595	99614-02-5	C07325,D00456	HMDB05035
133.0972_2800	417	ornithine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1493	LC/MS Pos Early	444	2800	133.0972	6262	3184-13-2	C00077	HMDB03374
155.0098_1638.1	3810	orotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	1505	LC/MS Polar	445	1638.1	155.0098	967	50887-69-9	C00295	HMDB00226
287.0521_2250	3812	orotidine	Nucleotide	Pyrimidine Metabolism, Orotate containing	35172	LC/MS Polar	100001416	2250	287.0521	92751	314-50-1	NA	HMDB00788
260.0234_990	5189	O-sulfo-L-tyrosine	Xenobiotics	Chemical	45413	LC/MS Neg	100005384	990	260.0234	514186	NA	NA	NA
88.988_603	3948	oxalate (ethanedioate)	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	20694	LC/MS Neg	100000841	603	88.988	971	144-62-7	C00209	HMDB02329
151.0262_1656	5003	oxypurinol	Xenobiotics	Drug - Metabolic	41726	LC/MS Polar	100002489	1656	151.0262	4644	2465-59-0	D02365	HMDB00786
255.233_5618	1340	palmitate (16:0)	Lipid	Long Chain Saturated Fatty Acid	1336	LC/MS Neg	424	5618	255.233	985	57-10-3	C00249	HMDB00220
253.2173_5475	1354	palmitoleate (16:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	33447	LC/MS Neg	452	5475	253.2173	445638	373-49-9	C08362	HMDB03229
632.5249_2528	2604	palmitoleoyl-arachidonoyl-glycerol (16:1/20:4) [2]*	Lipid	Diacylglycerol	57406	LC/MS Pos Late	100015681	2528	632.5249	NA	NA	NA	NA
398.3265_1357	1661	palmitoleoylcarnitine (C16:1)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	53223	LC/MS Pos Late	100009406	1357	398.3265	71464547	NA	NA	NA
608.5249_2664	2600	palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]*	Lipid	Diacylglycerol	54967	LC/MS Pos Late	100010930	2664	608.5249	NA	NA	NA	HMDB07132
705.5905_2290	2775	palmitoyl dihydrosphingomyelin (d18:0/16:0)*	Lipid	Dihydrosphingomyelins	52434	LC/MS Pos Late	100008954	2290	705.5905	9939965	NA	NA	NA
703.5749_2168	2779	palmitoyl sphingomyelin (d18:1/16:0)	Lipid	Sphingomyelins	37506	LC/MS Pos Late	100002107	2168	703.5749	9939941	6254-89-3	NA	NA
634.5405_2916	2602	palmitoyl-arachidonoyl-glycerol (16:0/20:4) [1]*	Lipid	Diacylglycerol	54957	LC/MS Pos Late	100010924	2916	634.5405	NA	NA	NA	HMDB07112
634.5405_3015	2603	palmitoyl-arachidonoyl-glycerol (16:0/20:4) [2]*	Lipid	Diacylglycerol	54958	LC/MS Pos Late	100010925	3015	634.5405	NA	NA	NA	HMDB07112
400.3421_1425	1643	palmitoylcarnitine (C16)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)	44681	LC/MS Pos Late	100000776	1425	400.3421	461	6865-14-1	C02990	HMDB00222
342.3367_1482	1709	palmitoylcholine	Lipid	Fatty Acid Metabolism (Acyl Choline)	52944	LC/MS Pos Late	100009233	1482	342.3367	151731	NA	NA	NA
610.5405_3080	2595	palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]*	Lipid	Diacylglycerol	52633	LC/MS Pos Late	100009052	3080	610.5405	9543695	NA	NA	HMDB07103
610.5405_3197	2596	palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]*	Lipid	Diacylglycerol	52634	LC/MS Pos Late	100009055	3197	610.5405	NA	NA	NA	HMDB07103
612.5562_3562	2593	palmitoyl-oleoyl-glycerol (16:0/18:1) [1]*	Lipid	Diacylglycerol	54943	LC/MS Pos Late	100010916	3562	612.5562	NA	NA	C13861	HMDB07102
612.5562_3695	2594	palmitoyl-oleoyl-glycerol (16:0/18:1) [2]*	Lipid	Diacylglycerol	54942	LC/MS Pos Late	100010917	3695	612.5562	NA	NA	C13861	HMDB07102
382.0679_4398	4973	pantoprazole	Xenobiotics	Drug - Gastrointestinal	38609	LC/MS Neg	100002808	4398	382.0679	4679	102625-70-7	C11806	HMDB05017
218.1034_1498.7	3930	pantothenate (Vitamin B5)	Cofactors and Vitamins	Pantothenate and CoA Metabolism	1508	LC/MS Neg	1024	1498.7	218.1034	6613	137-08-6	C00864	HMDB00210
179.0575_2279	4134	paraxanthine	Xenobiotics	Xanthine Metabolism	18254	LC/MS Neg	100000453	2279	179.0575	4687	611-59-6	C13747	HMDB01860
283.0823_2420	206	p-cresol glucuronide*	Amino Acid	Tyrosine Metabolism	48841	LC/MS Neg	100006191	2420	283.0823	154035	17680-99-8	NA	HMDB11686
187.0071_2890	4115	p-cresol sulfate	Xenobiotics	Benzoate Metabolism	36103	LC/MS Neg	100001315	2890	187.0071	4615423	3233-57-7	NA	HMDB11635
241.2173_5521	1339	pentadecanoate (15:0)	Lipid	Long Chain Saturated Fatty Acid	1361	LC/MS Neg	980	5521	241.2173	13849	1002-84-2;10002-84-2	C16537	HMDB00826
498.9302_662	5285	perfluorooctanesulfonate (PFOS)	Xenobiotics	Chemical	57564	LC/MS Polar	100010955	662	498.9302	74483	1763-23-1	C18142	HMDB59586
412.9664_5130	5329	perfluorooctanoate (PFOA)	Xenobiotics	Chemical	62071	LC/MS Neg	100020208	5130	412.9664	9554	NA	NA	HMDB59587
269.0667_1800	172	phenol glucuronide	Amino Acid	Tyrosine Metabolism	52747	LC/MS Neg	100006679	1800	269.0667	87235	17685-05-1	NA	HMDB60014
172.9914_2156	171	phenol sulfate	Amino Acid	Tyrosine Metabolism	32553	LC/MS Neg	100001510	2156	172.9914	74426	937-34-8	C02180	HMDB60015
91.0554_2150	144	phenylacetate	Amino Acid	Phenylalanine Metabolism	57745	LC/MS Neg	100000011	2150	91.0554	999	103-82-2	C07086	HMDB00209
280.1543_3092	1032	phenylacetylcarnitine	Peptide	Acetylated Peptides	48425	LC/MS Pos Early	100006108	3092	280.1543	101724840	287108-21-8	NA	NA
264.0877_1570	1034	phenylacetylglutamate	Peptide	Acetylated Peptides	52925	LC/MS Neg	100009045	1570	264.0877	11579826	NA	NA	HMDB59772
265.1183_2145	1035	phenylacetylglutamine	Peptide	Acetylated Peptides	35126	LC/MS Pos Early	100001417	2145	265.1183	92258	28047-15-6	C04148	HMDB06344
192.0666_2375	1038	phenylacetylglycine	Peptide	Acetylated Peptides	33945	LC/MS Neg	100001275	2375	192.0666	68144	500-98-1	C05598	HMDB00821
166.0863_2878	129	phenylalanine	Amino Acid	Phenylalanine Metabolism	64	LC/MS Pos Early	460	2878	166.0863	6140	63-91-2	C00079	HMDB00159
237.1234_2909	830	phenylalanylalanine	Peptide	Dipeptide	41374	LC/MS Pos Early	100003589	2909	237.1234	5488196	3918-87-4	NA	NA
223.1077_2898	835	phenylalanylglycine	Peptide	Dipeptide	41370	LC/MS Pos Early	100003588	2898	223.1077	98207	721-90-4	NA	HMDB28995
165.0557_2208	140	phenyllactate (PLA)	Amino Acid	Phenylalanine Metabolism	22130	LC/MS Neg	100000774	2208	165.0557	3848	828-01-3	C05607	HMDB00779
163.0401_2515	139	phenylpyruvate	Amino Acid	Phenylalanine Metabolism	566	LC/MS Neg	241	2515	163.0401	997	156-06-9	C00166	HMDB00205
98.9842_576	1306	phosphate	Energy	Oxidative Phosphorylation	42109	LC/MS Pos Early	461	576	98.9842	1061	7664-38-2	C00009	HMDB01429
142.0264_700	1971	phosphoethanolamine (PE)	Lipid	Phospholipid Metabolism	1600	LC/MS Pos Early	1026	700	142.0264	1015	1071-23-4	C00346	HMDB00224
311.2956_5908	4462	phytanate	Xenobiotics	Food Component/Plant	598	LC/MS Neg	466	5908	311.2956	26840	14721-66-5	C01607	HMDB00801
124.0393_910	253	picolinate	Amino Acid	Tryptophan Metabolism	1512	LC/MS Pos Early	1022	910	124.0393	1018	98-98-6	C10164	HMDB02243
159.0663_2745	1494	pimelate (C7-DC)	Lipid	Fatty Acid, Dicarboxylate	15704	LC/MS Polar	100000101	2745	159.0663	385	111-16-0	C02656	HMDB00857
304.1755_2773	1685	pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	53224	LC/MS Pos Early	100009407	2773	304.1755	NA	NA	NA	NA
357.1267_3240	4979	pioglitazone	Xenobiotics	Drug - Metabolic	33139	LC/MS Pos Early	100001317	3240	357.1267	4829	112529-15-4	C07675	HMDB15264
130.0863_2200	122	pipecolate	Amino Acid	Lysine Metabolism	1444	LC/MS Pos Early	1025	2200	130.0863	849	4043-87-2	C00408	HMDB00070
286.1438_1168	4468	piperine	Xenobiotics	Food Component/Plant	33935	LC/MS Pos Late	100001267	1168	286.1438	638024	94-62-2	C03882	HMDB29377
246.17_3005	5112	pivaloylcarnitine (C5)	Xenobiotics	Drug - Topical Agents	35432	LC/MS Pos Early	100001589	3005	246.17	126894	98299-38-8	NA	HMDB41993
359.1864_4701	4895	prednisolone	Xenobiotics	Drug - Antiinflammatory, Immunosuppressant	54742	LC/MS Neg	100009252	4701	359.1864	5755	NA	C07369,D00472	HMDB14998
158.1187_2378	5043	pregabalin	Xenobiotics	Drug - Neurological	52913	LC/MS Neg	100008943	2378	158.1187	4715169	148553-50-8	NA	NA
495.2963_5145	2955	pregnanediol-3-glucuronide	Lipid	Progestin Steroids	40708	LC/MS Neg	100003470	5145	495.2963	123796	1852-49-9	NA	HMDB10318
397.2054_5160	2960	pregnanolone/allopregnanolone sulfate	Lipid	Progestin Steroids	48394	LC/MS Neg	100006173	5160	397.2054	NA	NA	NA	NA
238.0775_3868	2932	pregnen-diol disulfate*	Lipid	Pregnenolone Steroids	32562	LC/MS Neg	100001993	3868	238.0775	NA	NA	NA	NA
397.2054_5000	2931	pregnenediol sulfate (C21H34O5S)*	Lipid	Pregnenolone Steroids	32619	LC/MS Neg	100002067	5000	397.2054	NA	1247-64-9	NA	NA
395.1898_5100	2915	pregnenolone sulfate	Lipid	Pregnenolone Steroids	38170	LC/MS Neg	100002129	5100	395.1898	105074	1247-64-9	NA	HMDB00774
286.1108_1079	5005	probenecid	Xenobiotics	Drug - Metabolic	47119	LC/MS Pos Late	100005735	1079	286.1108	4911	57-66-9	D00475	HMDB15166
229.1183_2128	442	prolylhydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	35127	LC/MS Pos Early	100001167	2128	229.1183	11673055	18684-24-7	NA	HMDB06695
116.0706_1603	425	proline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1898	LC/MS Pos Early	480	1603	116.0706	145742	147-85-3	C00148	HMDB00162
173.0921_2136	855	prolylglycine	Peptide	Dipeptide	40703	LC/MS Pos Early	100003674	2136	173.0921	6426709	2578-57-6	NA	HMDB11178
218.1387_2590	1592	propionylcarnitine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	32452	LC/MS Pos Early	100001162	2590	218.1387	107738	17298-37-2	C03017	HMDB00824
130.051_960	1593	propionylglycine (C3)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	31932	LC/MS Neg	100001150	960	130.051	98681	21709-90-0	NA	HMDB00783
259.0282_3971	4110	propyl 4-hydroxybenzoate sulfate	Xenobiotics	Benzoate Metabolism	48460	LC/MS Neg	100006264	3971	259.0282	NA	162338-10-5	NA	NA
166.1226_3041	5103	pseudoephedrine	Xenobiotics	Drug - Respiratory	39586	LC/MS Pos Early	100002738	3041	166.1226	7028	90-82-4	C02765	HMDB01943
243.0623_1100	3824	pseudouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	33442	LC/MS Neg	821	1100	243.0623	15047	1445-07-4	C02067	HMDB00767
168.0655_2343	4035	pyridoxal	Cofactors and Vitamins	Vitamin B6 Metabolism	1651	LC/MS Pos Early	491	2343	168.0655	1050	65-22-5	C00250	HMDB01545
182.0459_2185	4036	pyridoxate	Cofactors and Vitamins	Vitamin B6 Metabolism	31555	LC/MS Neg	100001121	2185	182.0459	6723	82-82-6	C00847	HMDB00017
129.0659_1900	52	pyroglutamine*	Amino Acid	Glutamate Metabolism	46225	LC/MS Pos Early	100001540	1900	129.0659	134508	2353-44-8	NA	NA
255.1339_2750	4574	pyrraline	Xenobiotics	Food Component/Plant	48428	LC/MS Pos Early	100001767	2750	255.1339	122228	74509-14-1	NA	HMDB33143
87.0088_732.4	1087	pyruvate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	42582	LC/MS Neg	823	732.4	87.0088	1060	127-17-3	C00022	HMDB00243
384.174_874	5079	quetiapine	Xenobiotics	Drug - Psychoactive	39787	LC/MS Pos Late	100002809	874	384.174	5002	111974-69-7	C07397	HMDB05021
191.0561_2432.9	4382	quinate	Xenobiotics	Food Component/Plant	18335	LC/MS Polar	100000442	2432.9	191.0561	6508	77-95-2	C00296	HMDB03072
325.1911_3378	4851	quinine	Xenobiotics	Drug - Antibiotic	39767	LC/MS Pos Early	100002968	3378	325.1911	2728270	130-95-0	NA	NA
168.0291_845	3897	quinolinate	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	1899	LC/MS Pos Early	182	845	168.0291	1066	89-00-9	C03722	HMDB00232
315.1485_2910	4968	ranitidine	Xenobiotics	Drug - Gastrointestinal	38595	LC/MS Pos Early	100002735	2910	315.1485	3001055	66357-59-3	D00422	HMDB01930
331.1435_2926	4969	ranitidine N-oxide*	Xenobiotics	Drug - Gastrointestinal	62485	LC/MS Pos Early	100020810	2926	331.1435	3033888	NA	NA	NA
192.9889_2530	4644	resveratrol disulfate (1)*	Xenobiotics	Food Component/Plant	62110	LC/MS Neg	100020247	2530	192.9889	NA	NA	NA	NA
192.9889_2840	4645	resveratrol disulfate (2)*	Xenobiotics	Food Component/Plant	62111	LC/MS Neg	100020248	2840	192.9889	NA	NA	NA	NA
403.1035_2806	4649	resveratrol glucuronide (1)*	Xenobiotics	Food Component/Plant	62112	LC/MS Neg	100020249	2806	403.1035	NA	NA	NA	NA
307.0282_3250	4646	resveratrol sulfate (1)*	Xenobiotics	Food Component/Plant	62108	LC/MS Neg	100020245	3250	307.0282	NA	NA	NA	NA
285.2213_1666	4023	retinal	Cofactors and Vitamins	Vitamin A Metabolism	40807	LC/MS Pos Late	100004088	1666	285.2213	638015	NA	C00376	HMDB01358
269.2264_1636	4016	retinol (Vitamin A)	Cofactors and Vitamins	Vitamin A Metabolism	1806	LC/MS Pos Late	498	1636	269.2264	445354	68-26-8	C00473	HMDB00305
165.0405_2425	1111	ribonate	Carbohydrate	Pentose Metabolism	27731	LC/MS Polar	100001007	2425	165.0405	5460677	1255190	C01685	HMDB00867
165.0405_2350	1135	ribulonate/xylulonate/lyxonate*	Carbohydrate	Pentose Metabolism	61858	LC/MS Polar	100019968	2350	165.0405	NA	NA	NA	NA
434.0583_4425	4945	rivaroxaban	Xenobiotics	Drug - Cardiovascular	52958	LC/MS Neg	100008950	4425	434.0583	6433119	366789-02-8	NA	NA
482.1756_960	4993	rosuvastatin	Xenobiotics	Drug - Metabolic	40421	LC/MS Pos Late	100003272	960	482.1756	446157	147098-20-2	D01915	HMDB15230
114.055_1528	60	S-1-pyrroline-5-carboxylate	Amino Acid	Glutamate Metabolism	42370	LC/MS Pos Early	35	1528	114.055	1196	2906-39-0	C04322	HMDB01301
181.9917_2000	4501	saccharin	Xenobiotics	Food Component/Plant	21151	LC/MS Neg	100000870	2000	181.9917	5143	81-07-2	D01085	HMDB29723
383.1143_1832.4	381	S-adenosylhomocysteine (SAH)	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	42382	LC/MS Neg	197	1832.4	383.1143	439155	979-92-0	C00021	HMDB00939
137.0242_802	5107	salicylate	Xenobiotics	Drug - Topical Agents	1515	LC/MS Polar	501	802	137.0242	338	69-72-7	C00805	HMDB01895
370.078_1463	4764	salicyluric glucuronide*	Xenobiotics	Drug - Analgesics, Anesthetics	33384	LC/MS Neg	100001332	1463	370.078	NA	NA	NA	NA
162.0583_2690	4504	S-allylcysteine	Xenobiotics	Food Component/Plant	43239	LC/MS Pos Early	100004509	2690	162.0583	98280	21593-77-1	NA	HMDB34323
90.055_1280	4	sarcosine	Amino Acid	Glycine, Serine and Threonine Metabolism	1516	LC/MS Pos Early	1023	1280	90.055	1088	107-97-1	C00213	HMDB00271
201.1132_2147	1502	sebacate (C10-DC)	Lipid	Fatty Acid, Dicarboxylate	32398	LC/MS Polar	100001211	2147	201.1132	5192	111-20-6	C08277	HMDB00792
106.0499_1239	9	serine	Amino Acid	Glycine, Serine and Threonine Metabolism	1648	LC/MS Pos Early	503	1239	106.0499	5951	56-45-1	C00065	HMDB00187
177.1022_2550	258	serotonin	Amino Acid	Tryptophan Metabolism	2342	LC/MS Pos Early	504	2550	177.1022	5202	153-98-0	C00780	HMDB00259
306.0811_1070	5053	sertraline	Xenobiotics	Drug - Psychoactive	39757	LC/MS Pos Late	100002804	1070	306.0811	68617	79559-97-0	C07246	HMDB05010
468.1112_4485	4985	sitagliptin	Xenobiotics	Drug - Metabolic	52954	LC/MS Neg	100008964	4485	468.1112	11306691	486460-32-6	NA	NA
134.0281_880	392	S-methylcysteine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	39592	LC/MS Neg	100002749	880	134.0281	24417	1187-84-4	NA	HMDB02108
152.0376_900	393	S-methylcysteine sulfoxide	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	43378	LC/MS Pos Early	100002927	900	152.0376	82142	6853-87-8	NA	HMDB29432
164.074_2555	373	S-methylmethionine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	38127	LC/MS Pos Early	100002183	2555	164.074	458	582174	C05319	HMDB38670
398.3418_1010	4513	solanidine	Xenobiotics	Food Component/Plant	39788	LC/MS Pos Late	100002773	1010	398.3418	65727	80-78-4	C06543	HMDB03236
146.1652_700	469	spermidine	Amino Acid	Polyamine Metabolism	485	LC/MS Pos Late	50	700	146.1652	1102	124-20-9	C00315	HMDB01257
298.2741_1350	2686	sphingadienine	Lipid	Sphingolipid Synthesis	57426	LC/MS Pos Late	100015643	1350	298.2741	6449795	25696-03-1	NA	NA
302.3054_1413	2684	sphinganine	Lipid	Sphingolipid Synthesis	17769	LC/MS Pos Late	313	1413	302.3054	3126	3102-56-5	C00836	HMDB00269
382.2717_1431	2685	sphinganine-1-phosphate	Lipid	Sphingolipid Synthesis	52605	LC/MS Pos Late	100001876	1431	382.2717	520	19794-97-9	NA	HMDB01383
661.5279_1950	2788	sphingomyelin (d17:1/14:0, d16:1/15:0)*	Lipid	Sphingomyelins	62152	LC/MS Pos Late	100020276	1950	661.5279	NA	NA	NA	NA
689.5592_2082	2791	sphingomyelin (d17:1/16:0, d18:1/15:0, d16:1/17:0)*	Lipid	Sphingomyelins	52433	LC/MS Pos Late	100006314	2082	689.5592	NA	121999-58-4	NA	NA
687.5436_1837	2792	sphingomyelin (d17:2/16:0, d18:2/15:0)*	Lipid	Sphingomyelins	57483	LC/MS Pos Late	100015793	1837	687.5436	NA	NA	NA	NA
733.6218_2362	2777	sphingomyelin (d18:0/18:0, d19:0/17:0)*	Lipid	Dihydrosphingomyelins	57473	LC/MS Pos Late	100009027	2362	733.6218	NA	NA	NA	HMDB12087
761.6531_2600	2778	sphingomyelin (d18:0/20:0, d16:0/22:0)*	Lipid	Dihydrosphingomyelins	57476	LC/MS Pos Late	100015786	2600	761.6531	NA	NA	NA	NA
675.5436_1998	2789	sphingomyelin (d18:1/14:0, d16:1/16:0)*	Lipid	Sphingomyelins	42463	LC/MS Pos Late	100004328	1998	675.5436	11433862	NA	NA	HMDB12097
717.5905_2312	2794	sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0)	Lipid	Sphingomyelins	52615	LC/MS Pos Late	100008920	2312	717.5905	NA	121999-64-2	NA	NA
729.5905_2167	2795	sphingomyelin (d18:1/18:1, d18:2/18:0)	Lipid	Sphingomyelins	37529	LC/MS Pos Late	100002106	2167	729.5905	6443882	108392-10-5	NA	HMDB12101
745.6218_2330	2796	sphingomyelin (d18:1/19:0, d19:1/18:0)*	Lipid	Sphingomyelins	57475	LC/MS Pos Late	100015787	2330	745.6218	NA	NA	NA	NA
759.6375_2685	2797	sphingomyelin (d18:1/20:0, d16:1/22:0)*	Lipid	Sphingomyelins	48490	LC/MS Pos Late	100006290	2685	759.6375	NA	NA	NA	HMDB12102
757.6218_2383	2798	sphingomyelin (d18:1/20:1, d18:2/20:0)*	Lipid	Sphingomyelins	48491	LC/MS Pos Late	100006292	2383	757.6218	NA	222403-67-0	NA	NA
755.6062_2039	2799	sphingomyelin (d18:1/20:2, d18:2/20:1, d16:1/22:2)*	Lipid	Sphingomyelins	57481	LC/MS Pos Late	100006293	2039	755.6062	NA	NA	NA	NA
773.6531_2793	2800	sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)*	Lipid	Sphingomyelins	52495	LC/MS Pos Late	100009025	2793	773.6531	NA	NA	NA	NA
785.6531_2666	2802	sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)*	Lipid	Sphingomyelins	48493	LC/MS Pos Late	100006295	2666	785.6531	NA	NA	NA	HMDB12104
783.6375_2209	2803	sphingomyelin (d18:1/22:2, d18:2/22:1, d16:1/24:2)*	Lipid	Sphingomyelins	57477	LC/MS Pos Late	100006296	2209	783.6375	NA	NA	NA	NA
813.6844_3033	2805	sphingomyelin (d18:1/24:1, d18:2/24:0)*	Lipid	Sphingomyelins	47153	LC/MS Pos Late	100005986	3033	813.6844	NA	94359-13-4	NA	HMDB12107
829.7157_3500	2807	sphingomyelin (d18:1/25:0, d19:0/24:1, d20:1/23:0, d19:1/24:0)*	Lipid	Sphingomyelins	57478	LC/MS Pos Late	100015792	3500	829.7157	NA	NA	NA	NA
673.5279_1860	2790	sphingomyelin (d18:2/14:0, d18:1/14:1)*	Lipid	Sphingomyelins	47154	LC/MS Pos Late	100005985	1860	673.5279	NA	NA	NA	NA
701.5592_2002	2793	sphingomyelin (d18:2/16:0, d18:1/16:1)*	Lipid	Sphingomyelins	42459	LC/MS Pos Late	100004329	2002	701.5592	NA	NA	NA	NA
727.5749_1904	2785	sphingomyelin (d18:2/18:1)*	Lipid	Sphingomyelins	57474	LC/MS Pos Late	100015788	1904	727.5749	NA	NA	NA	NA
771.6375_2330	2801	sphingomyelin (d18:2/21:0, d16:2/23:0)*	Lipid	Sphingomyelins	57480	LC/MS Pos Late	100015790	2330	771.6375	NA	NA	NA	NA
799.6687_2845	2804	sphingomyelin (d18:2/23:0, d18:1/23:1, d17:1/24:1)*	Lipid	Sphingomyelins	52435	LC/MS Pos Late	100008956	2845	799.6687	NA	NA	NA	NA
797.6531_2315	2786	sphingomyelin (d18:2/23:1)*	Lipid	Sphingomyelins	57482	LC/MS Pos Late	100015791	2315	797.6531	NA	NA	NA	NA
811.6687_2635	2806	sphingomyelin (d18:2/24:1, d18:1/24:2)*	Lipid	Sphingomyelins	52437	LC/MS Pos Late	100008957	2635	811.6687	NA	NA	NA	NA
809.6531_2215	2787	sphingomyelin (d18:2/24:2)*	Lipid	Sphingomyelins	57479	LC/MS Pos Late	100015789	2215	809.6531	NA	NA	NA	NA
300.2897_1393	2835	sphingosine	Lipid	Sphingosines	17747	LC/MS Pos Late	297	1393	300.2897	5353955	123-78-4	C00319	HMDB00252
380.256_1375	2837	sphingosine 1-phosphate	Lipid	Sphingosines	34445	LC/MS Pos Late	100000626	1375	380.256	5283560	26993-30-6	C06124	HMDB00277
144.1019_1440	4521	stachydrine	Xenobiotics	Food Component/Plant	34384	LC/MS Pos Early	100001296	1440	144.1019	115244	4136-37-2	C10172	HMDB04827
283.2643_5872	1342	stearate (18:0)	Lipid	Long Chain Saturated Fatty Acid	1358	LC/MS Neg	439	5872	283.2643	5281	57-11-4	C01530	HMDB00827
275.2017_5395	1381	stearidonate (18:4n3)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	33969	LC/MS Neg	100001229	5395	275.2017	5312508	111174-40-4	C16300	HMDB06547
328.321_1787	1900	stearoyl ethanolamide	Lipid	Endocannabinoid	38625	LC/MS Pos Late	100002254	1787	328.321	27902	111-57-9	NA	HMDB13078
731.6062_2400	2781	stearoyl sphingomyelin (d18:1/18:0)	Lipid	Sphingomyelins	19503	LC/MS Pos Late	1538	2400	731.6062	6453725	85187-10-6;85187-10-6	C00550	HMDB01348
662.5718_3404	2625	stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]*	Lipid	Diacylglycerol	57450	LC/MS Pos Late	100010949	3404	662.5718	NA	NA	NA	NA
662.5718_3522	2626	stearoyl-arachidonoyl-glycerol (18:0/20:4) [2]*	Lipid	Diacylglycerol	57449	LC/MS Pos Late	100010950	3522	662.5718	NA	NA	NA	NA
428.3734_1485	1645	stearoylcarnitine (C18)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Long Chain Saturated)	34409	LC/MS Pos Late	100001391	1485	428.3734	6426855	18822-91-8	NA	HMDB00848
370.368_1520	1716	stearoylcholine*	Lipid	Fatty Acid Metabolism (Acyl Choline)	57464	LC/MS Pos Late	100015759	1520	370.368	NA	NA	NA	NA
173.0819_2577.6	1497	suberate (C8-DC)	Lipid	Fatty Acid, Dicarboxylate	15730	LC/MS Polar	100000016	2577.6	173.0819	10457	505-48-6	C08278	HMDB00893
318.1911_2964	1686	suberoylcarnitine (C8-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	52990	LC/MS Pos Early	100006627	2964	318.1911	NA	NA	NA	NA
117.0193_3149	1288	succinate	Energy	TCA Cycle	1437	LC/MS Polar	252	3149	117.0193	1110	110-15-6	C00042	HMDB00254
116.0353_2155	5294	succinimide	Xenobiotics	Chemical	41888	LC/MS Polar	100003696	2155	116.0353	11439	123-56-8	C07273	NA
262.1285_2291	1287	succinylcarnitine (C4)	Energy	TCA Cycle	37058	LC/MS Pos Early	100001948	2291	262.1285	71464481	256928-74-2	NA	HMDB61717
387.1144_3092	1170	sucrose	Carbohydrate	Disaccharides and Oligosaccharides	1519	LC/MS Polar	935	3092	387.1144	5988	57-50-1	C00089	HMDB00258
252.0448_1941	4829	sulfamethoxazole	Xenobiotics	Drug - Antibiotic	53240	LC/MS Neg	100009327	1941	252.0448	5329	NA	D00285,C07315,D00447	HMDB15150
352.086_4112	4480	sulfate of piperine metabolite C16H19NO3 (2)*	Xenobiotics	Food Component/Plant	62295	LC/MS Neg	100020496	4112	352.086	NA	NA	NA	NA
352.086_4200	4481	sulfate of piperine metabolite C16H19NO3 (3)*	Xenobiotics	Food Component/Plant	62296	LC/MS Neg	100020497	4200	352.086	NA	NA	NA	NA
378.1017_4481	4486	sulfate of piperine metabolite C18H21NO3 (1)*	Xenobiotics	Food Component/Plant	62297	LC/MS Neg	100020502	4481	378.1017	NA	NA	NA	NA
378.1017_4630	4488	sulfate of piperine metabolite C18H21NO3 (3)*	Xenobiotics	Food Component/Plant	62299	LC/MS Neg	100020504	4630	378.1017	NA	NA	NA	NA
96.9601_616	5186	sulfate*	Xenobiotics	Chemical	46960	LC/MS Neg	100002528	616	96.9601	1118	14808-79-8	C00059	HMDB01448
410.0828_2340	4859	sulfociprofloxacin*	Xenobiotics	Drug - Antibiotic	62474	LC/MS Neg	100020787	2340	410.0828	128781	NA	NA	NA
388.1303_4898	4958	tadalafil	Xenobiotics	Drug - Cardiovascular	52950	LC/MS Neg	100008974	4898	388.1303	4687521	171596-29-5	NA	NA
149.0092_615.3	4529	tartarate	Xenobiotics	Food Component/Plant	15336	LC/MS Neg	100000295	615.3	149.0092	444305	87-69-4;6106-24-7	C00898	HMDB00956
118.9986_610	4656	tartronate (hydroxymalonate)	Xenobiotics	Food Component/Plant	20693	LC/MS Neg	100000840	610	118.9986	45	80-69-3	C02287	HMDB35227
126.022_660	405	taurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	2125	LC/MS Pos Early	512	660	126.022	1123	107-35-7	C00245	HMDB00251
514.2844_4774	3087	tauro-beta-muricholate	Lipid	Primary Bile Acid Metabolism	33983	LC/MS Neg	100001250	4774	514.2844	168408	25696-60-0	NA	HMDB00932
498.2895_5250	3083	taurochenodeoxycholate	Lipid	Primary Bile Acid Metabolism	18494	LC/MS Neg	1629	5250	498.2895	387316	6009-98-9	C05465	HMDB00951
514.2844_5150	3076	taurocholate	Lipid	Primary Bile Acid Metabolism	18497	LC/MS Neg	1648	5150	514.2844	6675	145-42-6	C05122	HMDB00036
279.6142_4750	3150	taurocholenate sulfate*	Lipid	Secondary Bile Acid Metabolism	32807	LC/MS Neg	100001990	4750	279.6142	NA	NA	NA	NA
498.2895_5257.4	3106	taurodeoxycholate	Lipid	Secondary Bile Acid Metabolism	12261	LC/MS Neg	1668	5257.4	498.2895	2733768	207737-97-1	C05463	HMDB00896
514.2844_5000	3141	taurohyocholate*	Lipid	Secondary Bile Acid Metabolism	42603	LC/MS Neg	100004084	5000	514.2844	NA	NA	NA	NA
280.6221_5027	3118	taurolithocholate 3-sulfate	Lipid	Secondary Bile Acid Metabolism	36850	LC/MS Neg	100001658	5027	280.6221	440071	64936-83-0	C03642	HMDB02580
498.2895_5025	3132	tauroursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	39378	LC/MS Neg	100002912	5025	498.2895	9848818	14605-22-2	NA	HMDB00874
288.6195_4325	3133	tauroursodeoxycholic acid sulfate (1)	Lipid	Secondary Bile Acid Metabolism	62784	LC/MS Neg	100020844	4325	288.6195	NA	NA	NA	NA
223.1704_5292	1374	tetradecadienoate (14:2)*	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	62850	LC/MS Neg	100020343	5292	223.1704	5312409	39039-37-7	NA	HMDB00560
257.1758_3985	1512	tetradecanedioate (C14)	Lipid	Fatty Acid, Dicarboxylate	35669	LC/MS Neg	100001613	3985	257.1758	13185	821-38-5	NA	HMDB00872
343.1915_5263	5088	THC carboxylic acid	Xenobiotics	Drug - Psychoactive	61836	LC/MS Neg	100016048	5263	343.1915	107885	NA	NA	NA
519.2236_5224	5089	THC carboxylic acid glucuronide 	Xenobiotics	Drug - Psychoactive	61848	LC/MS Neg	100016049	5224	519.2236	NA	NA	NA	NA
175.1077_2180	4530	theanine	Xenobiotics	Food Component/Plant	22206	LC/MS Pos Early	100000784	2180	175.1077	439378	3081-61-6	C01047	HMDB34365
181.072_1600	4135	theobromine	Xenobiotics	Xanthine Metabolism	18392	LC/MS Pos Early	100000445	1600	181.072	5429	83-67-0	C07480	HMDB02825
179.0575_2356.9	4136	theophylline	Xenobiotics	Xanthine Metabolism	18394	LC/MS Neg	100000437	2356.9	179.0575	2153	58-55-9	C07130	HMDB01889
134.027_1250	5327	thioproline	Xenobiotics	Chemical	53231	LC/MS Pos Early	100009232	1250	134.027	93176	34592-47-4	NA	NA
135.0299_2384	3945	threonate	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	27738	LC/MS Polar	100001022	2384	135.0299	151152	70753-61-6	C01620	HMDB00943
120.0655_1514	16	threonine	Amino Acid	Glycine, Serine and Threonine Metabolism	1284	LC/MS Pos Early	564	1514	120.0655	6288	72-19-5	C00188	HMDB00167
229.054_4410	4533	thymol sulfate	Xenobiotics	Food Component/Plant	36095	LC/MS Neg	100001757	4410	229.054	NA	89-83-8	C09908	HMDB01878
775.6794_4808	223	thyroxine	Amino Acid	Tyrosine Metabolism	2761	LC/MS Neg	1094	4808	775.6794	5819	51-48-9	C01829	HMDB01918
244.1543_2962	341	tiglyl carnitine (C5)	Amino Acid	Leucine, Isoleucine and Valine Metabolism	35428	LC/MS Pos Early	100001597	2962	244.1543	22833596	64191-86-2	NA	HMDB02366
338.0915_4021	5009	topiramate	Xenobiotics	Drug - Neurological	2772	LC/MS Neg	1388	4021	338.0915	5284627	97240-79-4	C07502	HMDB05034
264.1958_3288	4788	tramadol	Xenobiotics	Drug - Analgesics, Anesthetics	53241	LC/MS Pos Early	100006381	3288	264.1958	33741	27203-92-5	C07153	HMDB14339
170.0823_2707	1611	trans-2-hexenoylglycine	Lipid	Fatty Acid Metabolism (Acyl Glycine)	61798	LC/MS Neg	100019884	2707	170.0823	NA	NA	NA	NA
132.0655_1064	440	hydroxyproline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	32306	LC/MS Pos Early	1001	1064	132.0655	5810	51-35-4	C01157	HMDB00725
139.0502_2285	73	trans-urocanate	Amino Acid	Histidine Metabolism	607	LC/MS Pos Early	537	2285	139.0502	736715	104-98-3	C00785	HMDB00301
372.1586_3498	5077	trazadone	Xenobiotics	Drug - Psychoactive	57691	LC/MS Pos Early	100015783	3498	372.1586	5533	19794-93-5	C07156,D08626	HMDB14794
254.1149_3164	4947	triamterene	Xenobiotics	Drug - Cardiovascular	42593	LC/MS Pos Early	100003968	3164	254.1149	5546	396-01-0	D00386	HMDB01940
801.6844_3200	2783	tricosanoyl sphingomyelin (d18:1/23:0)*	Lipid	Sphingomyelins	52436	LC/MS Pos Late	100008955	3200	801.6844	NA	NA	NA	HMDB12105
138.055_1388	3918	trigonelline (N'-methylnicotinate)	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	32401	LC/MS Pos Early	100001092	1388	138.055	5570	535-83-1	C01004	HMDB00875
76.0757_2100	1976	trimethylamine N-oxide	Lipid	Phospholipid Metabolism	40406	LC/MS Pos Early	100003397	2100	76.0757	1145	1184-78-7	C01104	HMDB00925
205.0972_2986	228	tryptophan	Amino Acid	Tryptophan Metabolism	54	LC/MS Pos Early	565	2986	205.0972	6305	73-22-3	C00078	HMDB00929
247.1441_2673	237	tryptophan betaine	Amino Acid	Tryptophan Metabolism	37097	LC/MS Pos Early	100001743	2673	247.1441	442106	20671-76-5	C09213	HMDB61115
216.0336_1565	207	tyramine O-sulfate	Amino Acid	Tyrosine Metabolism	48408	LC/MS Neg	100006092	1565	216.0336	153005	30223-92-8	NA	HMDB06409
182.0812_2430	151	tyrosine	Amino Acid	Tyrosine Metabolism	1299	LC/MS Pos Early	815	2430	182.0812	6057	60-18-4	C00082	HMDB00158
240.9812_2440	4576	umbelliferone sulfate	Xenobiotics	Food Component/Plant	48674	LC/MS Neg	100006282	2440	240.9812	129659	69526-88-1	NA	NA
111.02_1089.7	3823	uracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	605	LC/MS Polar	825	1089.7	111.02	1174	66-22-8	C00106	HMDB00300
167.0211_757.1	3738	urate	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1604	LC/MS Neg	1134	757.1	167.0211	1175	69-93-2;120K5305	C00366	HMDB00289
121.072_700	415	urea	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1670	LC/MS Pos Early	533	700	121.072	1176	57-13-6	C00086	HMDB00294
243.0623_1457.6	3822	uridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	606	LC/MS Neg	535	1457.6	243.0623	6029	58-96-8	C00299	HMDB00296
391.2854_5055	3120	ursodeoxycholate	Lipid	Secondary Bile Acid Metabolism	1605	LC/MS Neg	1135	5055	391.2854	31401	128-13-2	C07880	HMDB00946
235.1175_4328	3157	ursodeoxycholate sulfate (1)	Lipid	Secondary Bile Acid Metabolism	52970	LC/MS Neg	100009261	4328	235.1175	NA	NA	NA	NA
101.0608_1718	1324	valerate (5:0)	Lipid	Short Chain Fatty Acid	33443	LC/MS Neg	1136	1718	101.0608	7991	109-52-4	C00803	HMDB00892
118.0863_2479	353	valine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1649	LC/MS Pos Early	566	2479	118.0863	6287	72-18-4	C00183	HMDB00883
143.1078_3885.6	5011	valproate (2-propylpentanoate)	Xenobiotics	Drug - Neurological	22290	LC/MS Neg	100000779	3885.6	143.1078	3121	99-66-1	C07185	HMDB01877
434.2198_4228	4952	valsartan	Xenobiotics	Drug - Cardiovascular	48566	LC/MS Neg	100006232	4228	434.2198	5650	137862-53-4	NA	NA
173.0932_1506	938	valylglycine	Peptide	Dipeptide	40475	LC/MS Neg	100003641	1506	173.0932	136487	686-43-1	NA	HMDB29127
231.1703_3138	941	valylleucine	Peptide	Dipeptide	39994	LC/MS Pos Early	100003210	3138	231.1703	352039	22906-55-4	NA	HMDB29131
211.0612_1625	182	vanillactate	Amino Acid	Tyrosine Metabolism	54910	LC/MS Neg	100006129	1625	211.0612	160637	2475-56-1	NA	HMDB00913
233.0125_1808	209	vanillic alcohol sulfate	Amino Acid	Tyrosine Metabolism	48733	LC/MS Neg	100006125	1808	233.0125	NA	754920-02-0	NA	NA
197.0456_941	183	vanillylmandelate (VMA)	Amino Acid	Tyrosine Metabolism	1567	LC/MS Neg	1111	941	197.0456	1245	55-10-7	C05584	HMDB00291
278.2115_848	5054	venlafaxine	Xenobiotics	Drug - Psychoactive	38623	LC/MS Pos Late	100002807	848	278.2115	5656	93413-69-5	C07187	HMDB05016
455.2904_945	4933	verapamil	Xenobiotics	Drug - Cardiovascular	42990	LC/MS Pos Late	100004028	945	455.2904	2520	152-11-4	D02356	HMDB01850
307.0976_3790	4941	warfarin	Xenobiotics	Drug - Cardiovascular	43335	LC/MS Neg	100004175	3790	307.0976	NA	5543-57-7	C01541	HMDB01935
151.0262_2023	3730	xanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	3147	LC/MS Polar	1004	2023	151.0262	1188	69-89-6	C00385	HMDB00292
283.0684_1075	3732	xanthosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	15136	LC/MS Neg	100000299	1075	283.0684	64959	146-80-5	C01762	HMDB00299
204.0302_1476	249	xanthurenate	Amino Acid	Tryptophan Metabolism	15679	LC/MS Neg	100000015	1476	204.0302	5699	59-007	C02470	HMDB00881
538.483_1607	1666	ximenoylcarnitine (C26:1)*	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Monounsaturated)	57517	LC/MS Pos Late	100015836	1607	538.483	NA	NA	NA	NA
195.051_1727	1115	xylose	Carbohydrate	Pentose Metabolism	15581	LC/MS Polar	826	1727	195.051	135191	609-06-3	C00181	HMDB00098
245.0484_3698	NA	X - 07765	NA	NA	46590	LC/MS Neg	NA	3698	245.0484	NA	NA	NA	NA
153.0197_2580.5	NA	2,6-dihydroxybenzoic acid	NA	NA	46355	LC/MS Neg	NA	2580.5	153.0197	NA	NA	NA	NA
231.1239_3634	NA	X - 10458	NA	NA	47478	LC/MS Neg	NA	3634	231.1239	NA	NA	NA	NA
286.2008_870	NA	X - 11261	NA	NA	32578	LC/MS Pos Late	NA	870	286.2008	NA	NA	NA	NA
507.2222_4886	NA	X - 11299	NA	NA	46592	LC/MS Neg	NA	4886	507.2222	NA	NA	NA	NA
365.2704_5163	NA	X - 11308	NA	NA	46390	LC/MS Neg	NA	5163	365.2704	NA	NA	NA	NA
128.0715_1157	NA	X - 11315	NA	NA	49592	LC/MS Neg	NA	1157	128.0715	NA	NA	NA	NA
467.373_5319	NA	X - 11372	NA	NA	46594	LC/MS Neg	NA	5319	467.373	NA	NA	NA	NA
186.1123_2331	NA	X - 11381	NA	NA	32698	LC/MS Pos Early	NA	2331	186.1123	NA	NA	NA	NA
241.1441_3121	NA	tridecenedioate (C13:1-DC)*	NA	NA	46598	LC/MS Neg	NA	3121	241.1441	NA	NA	NA	NA
246.0744_3515	NA	pregnenetriol disulfate*	NA	NA	46599	LC/MS Neg	NA	3515	246.0744	NA	NA	NA	NA
331.1308_3755.8	NA	X - 11441	NA	NA	46360	LC/MS Neg	NA	3755.8	331.1308	NA	NA	NA	NA
331.1304_3890	NA	X - 11442	NA	NA	46443	LC/MS Neg	NA	3890	331.1304	NA	NA	NA	NA
541.2652_3972	NA	X - 11444	NA	NA	46460	LC/MS Neg	NA	3972	541.2652	NA	NA	NA	NA
525.2706_4151	NA	X - 11470	NA	NA	46601	LC/MS Neg	NA	4151	525.2706	NA	NA	NA	NA
165.0921_4285	NA	X - 11478	NA	NA	46602	LC/MS Neg	NA	4285	165.0921	NA	NA	NA	NA
505.2082_4449	NA	X - 11483	NA	NA	47650	LC/MS Neg	NA	4449	505.2082	NA	NA	NA	NA
567.3188_4819	NA	deoxycholic acid glucuronide	NA	NA	47651	LC/MS Neg	NA	4819	567.3188	NA	NA	NA	NA
313.1197_4760	NA	X - 11522	NA	NA	46914	LC/MS Neg	NA	4760	313.1197	NA	NA	NA	NA
313.1196_4892	NA	X - 11530	NA	NA	46603	LC/MS Neg	NA	4892	313.1196	NA	NA	NA	NA
339.2546_5100	NA	eicosenedioate (C20:1-DC)*	NA	NA	47652	LC/MS Neg	NA	5100	339.2546	NA	NA	NA	NA
229.1082_3377	NA	X - 11632	NA	NA	47493	LC/MS Neg	NA	3377	229.1082	NA	NA	NA	NA
148.0968_2319	NA	X - 11787	NA	NA	33132	LC/MS Pos Early	NA	2319	148.0968	NA	NA	NA	NA
148.0968_2590	NA	X - 11795	NA	NA	33140	LC/MS Pos Early	NA	2590	148.0968	NA	NA	NA	NA
230.013_2674.6	NA	X - 11843	NA	NA	46466	LC/MS Neg	NA	2674.6	230.013	NA	NA	NA	NA
259.0098_3087	NA	X - 11847	NA	NA	46488	LC/MS Neg	NA	3087	259.0098	NA	NA	NA	NA
266.0179_3215	NA	X - 11849	NA	NA	46607	LC/MS Neg	NA	3215	266.0179	NA	NA	NA	NA
226.0182_3176	NA	X - 11850	NA	NA	46507	LC/MS Neg	NA	3176	226.0182	NA	NA	NA	NA
232.9949_3277.6	NA	X - 11852	NA	NA	46521	LC/MS Neg	NA	3277.6	232.9949	NA	NA	NA	NA
437.0555_4414	NA	X - 11858	NA	NA	47654	LC/MS Neg	NA	4414	437.0555	NA	NA	NA	NA
537.4157_5341	NA	X - 11880	NA	NA	46608	LC/MS Neg	NA	5341	537.4157	NA	NA	NA	NA
222.992_1357	NA	X - 12007	NA	NA	46610	LC/MS Neg	NA	1357	222.992	NA	NA	NA	NA
242.0132_2066	NA	X - 12013	NA	NA	46611	LC/MS Neg	NA	2066	242.0132	NA	NA	NA	NA
216.088_1296	NA	X - 12015	NA	NA	47390	LC/MS Neg	NA	1296	216.088	NA	NA	NA	NA
180.0531_1652	NA	X - 12026	NA	NA	47905	LC/MS Neg	NA	1652	180.0531	NA	NA	NA	NA
242.013_2706	NA	X - 12027	NA	NA	47510	LC/MS Neg	NA	2706	242.013	NA	NA	NA	NA
427.2144_4800	NA	metabolonic lactone sulfate	NA	NA	46588	LC/MS Neg	NA	4800	427.2144	NA	NA	NA	NA
203.1388_2190	NA	N2-acetyl,N6-methyllysine	NA	NA	46684	LC/MS Pos Early	NA	2190	203.1388	NA	NA	NA	NA
221.0919_2650	NA	X - 12100	NA	NA	47687	LC/MS Pos Early	NA	2650	221.0919	NA	NA	NA	NA
164.0739_2700	NA	X - 12101	NA	NA	47642	LC/MS Pos Early	NA	2700	164.0739	NA	NA	NA	NA
271.0919_1300	NA	X - 12104	NA	NA	46932	LC/MS Pos Early	NA	1300	271.0919	NA	NA	NA	NA
142.0507_877	NA	X - 12111	NA	NA	52797	LC/MS Neg	NA	877	142.0507	NA	NA	NA	NA
142.0862_950	NA	X - 12112	NA	NA	47690	LC/MS Pos Early	NA	950	142.0862	NA	NA	NA	NA
204.134_2366	NA	X - 12117	NA	NA	47695	LC/MS Pos Early	NA	2366	204.134	NA	NA	NA	NA
324.0739_1205	NA	X - 12126	NA	NA	46966	LC/MS Neg	NA	1205	324.0739	NA	NA	NA	NA
226.0817_2160	NA	X - 12127	NA	NA	47702	LC/MS Pos Early	NA	2160	226.0817	NA	NA	NA	NA
179.0466_1829	NA	picolinoylglycine	NA	NA	47909	LC/MS Neg	NA	1829	179.0466	NA	NA	NA	NA
201.114_2360	NA	X - 12193	NA	NA	46985	LC/MS Neg	NA	2360	201.114	NA	NA	NA	NA
263.1022_2242	NA	X - 12199	NA	NA	47706	LC/MS Pos Early	NA	2242	263.1022	NA	NA	NA	NA
254.9816_622	NA	ascorbic acid 3-sulfate*	NA	NA	46612	LC/MS Neg	NA	622	254.9816	NA	NA	NA	NA
229.0179_3597.7	NA	4-allylcatechol sulfate	NA	NA	46358	LC/MS Neg	NA	3597.7	229.0179	NA	NA	NA	NA
227.9974_1691	NA	X - 12216	NA	NA	46613	LC/MS Neg	NA	1691	227.9974	NA	NA	NA	NA
203.9975_1467	NA	X - 12221	NA	NA	47911	LC/MS Neg	NA	1467	203.9975	NA	NA	NA	NA
217.0177_3346	NA	4-ethylcatechol sulfate	NA	NA	46614	LC/MS Neg	NA	3346	217.0177	NA	NA	NA	NA
258.008_1853	NA	X - 12261	NA	NA	47657	LC/MS Neg	NA	1853	258.008	NA	NA	NA	NA
245.0917_2646	NA	X - 12283	NA	NA	47708	LC/MS Pos Early	NA	2646	245.0917	NA	NA	NA	NA
247.0285_2350	NA	X - 12306	NA	NA	47917	LC/MS Neg	NA	2350	247.0285	NA	NA	NA	NA
188.0025_1854	NA	3-hydroxy-2-methylpyridine sulfate	NA	NA	47659	LC/MS Neg	NA	1854	188.0025	NA	NA	NA	NA
204.9813_1873	NA	X - 12407	NA	NA	46615	LC/MS Neg	NA	1873	204.9813	NA	NA	NA	NA
274.0394_2086	NA	X - 12410	NA	NA	47921	LC/MS Neg	NA	2086	274.0394	NA	NA	NA	NA
195.0335_1037	NA	X - 12411	NA	NA	46616	LC/MS Neg	NA	1037	195.0335	NA	NA	NA	NA
427.2165_4342	NA	X - 12456	NA	NA	47639	LC/MS Neg	NA	4342	427.2165	NA	NA	NA	NA
148.0427_1790	NA	X - 12462	NA	NA	46620	LC/MS Pos Early	NA	1790	148.0427	NA	NA	NA	NA
241.1194_2528	NA	glutamine conjugate of C6H10O2 (2)*	NA	NA	46628	LC/MS Neg	NA	2528	241.1194	NA	NA	NA	NA
205.1599_5780	NA	X - 12524	NA	NA	46621	LC/MS Neg	NA	5780	205.1599	NA	NA	NA	NA
181.051_1409	NA	X - 12543	NA	NA	47922	LC/MS Neg	NA	1409	181.051	NA	NA	NA	NA
209.0822_3166.9	NA	X - 12544	NA	NA	46510	LC/MS Neg	NA	3166.9	209.0822	NA	NA	NA	NA
229.1293_2875	NA	X - 12680	NA	NA	47437	LC/MS Pos Early	NA	2875	229.1293	NA	NA	NA	NA
319.0683_1050	NA	X - 12701	NA	NA	46962	LC/MS Neg	NA	1050	319.0683	NA	NA	NA	NA
249.0077_1196	NA	X - 12707	NA	NA	47929	LC/MS Neg	NA	1196	249.0077	NA	NA	NA	NA
303.0726_1617	NA	X - 12714	NA	NA	46318	LC/MS Neg	NA	1617	303.0726	NA	NA	NA	NA
324.0739_1750	NA	X - 12718	NA	NA	46973	LC/MS Neg	NA	1750	324.0739	NA	NA	NA	NA
233.0129_1942	NA	X - 12726	NA	NA	47936	LC/MS Neg	NA	1942	233.0129	NA	NA	NA	NA
227.9973_2021	NA	X - 12729	NA	NA	46623	LC/MS Neg	NA	2021	227.9973	NA	NA	NA	NA
203.9974_2048	NA	X - 12730	NA	NA	47937	LC/MS Neg	NA	2048	203.9974	NA	NA	NA	NA
238.9694_2040	NA	X - 12731	NA	NA	47938	LC/MS Neg	NA	2040	238.9694	NA	NA	NA	NA
230.9972_2389	NA	X - 12738	NA	NA	47940	LC/MS Neg	NA	2389	230.9972	NA	NA	NA	NA
287.0233_2497	NA	X - 12740	NA	NA	46627	LC/MS Neg	NA	2497	287.0233	NA	NA	NA	NA
220.0636_1422	NA	X - 12753	NA	NA	47723	LC/MS Pos Early	NA	1422	220.0636	NA	NA	NA	NA
240.1017_2011	NA	X - 12798	NA	NA	46624	LC/MS Pos Early	NA	2011	240.1017	NA	NA	NA	NA
208.0623_2435	NA	X - 12812	NA	NA	46986	LC/MS Neg	NA	2435	208.0623	NA	NA	NA	NA
495.2237_2700	NA	X - 12816	NA	NA	46630	LC/MS Neg	NA	2700	495.2237	NA	NA	NA	NA
263.0232_2695	NA	X - 12818	NA	NA	47943	LC/MS Neg	NA	2695	263.0232	NA	NA	NA	NA
389.0928_2790	NA	X - 12822	NA	NA	46997	LC/MS Neg	NA	2790	389.0928	NA	NA	NA	NA
372.1128_3197	NA	X - 12830	NA	NA	47662	LC/MS Neg	NA	3197	372.1128	NA	NA	NA	NA
269.1516_3895	NA	X - 12839	NA	NA	47014	LC/MS Neg	NA	3895	269.1516	NA	NA	NA	NA
539.2494_4185	NA	X - 12844	NA	NA	46633	LC/MS Neg	NA	4185	539.2494	NA	NA	NA	NA
481.2435_4228	NA	11beta-hydroxyandrosterone glucuronide	NA	NA	46634	LC/MS Neg	NA	4228	481.2435	NA	NA	NA	NA
227.0388_4247	NA	X - 12847	NA	NA	46364	LC/MS Neg	NA	4247	227.0388	NA	NA	NA	NA
331.1762_4696	NA	X - 12849	NA	NA	46636	LC/MS Neg	NA	4696	331.1762	NA	NA	NA	NA
311.6658_4844	NA	X - 12851	NA	NA	46639	LC/MS Neg	NA	4844	311.6658	NA	NA	NA	NA
158.0462_793	NA	X - 12906	NA	NA	47955	LC/MS Neg	NA	793	158.0462	NA	NA	NA	NA
367.1045_2203	NA	feruloylquinate (2)	NA	NA	47957	LC/MS Neg	NA	2203	367.1045	NA	NA	NA	NA
302.2322_1015	NA	X - 13431	NA	NA	47788	LC/MS Pos Late	NA	1015	302.2322	NA	NA	NA	NA
158.0925_2520	NA	X - 13507	NA	NA	47439	LC/MS Pos Early	NA	2520	158.0925	NA	NA	NA	NA
263.0234_1407	NA	X - 13553	NA	NA	47959	LC/MS Neg	NA	1407	263.0234	NA	NA	NA	NA
253.0832_4643	NA	X - 13658	NA	NA	47664	LC/MS Neg	NA	4643	253.0832	NA	NA	NA	NA
242.0147_1642	NA	X - 13684	NA	NA	47790	LC/MS Pos Early	NA	1642	242.0147	NA	NA	NA	NA
373.1148_1725	NA	X - 13688	NA	NA	47960	LC/MS Neg	NA	1725	373.1148	NA	NA	NA	NA
379.0349_1532	NA	X - 13726	NA	NA	47967	LC/MS Neg	NA	1532	379.0349	NA	NA	NA	NA
197.0682_1589	NA	X - 13728	NA	NA	46645	LC/MS Neg	NA	1589	197.0682	NA	NA	NA	NA
241.9768_1745	NA	X - 13729	NA	NA	47971	LC/MS Neg	NA	1745	241.9768	NA	NA	NA	NA
129.1024_2332	NA	(S)-a-Amino-omega-caprolactam	NA	NA	47441	LC/MS Pos Early	NA	2332	129.1024	NA	NA	NA	NA
169.0618_1017	NA	X - 13835	NA	NA	46646	LC/MS Neg	NA	1017	169.0618	NA	NA	NA	NA
209.0572_1442	NA	X - 13844	NA	NA	47977	LC/MS Neg	NA	1442	209.0572	NA	NA	NA	NA
301.0569_1433	NA	X - 13846	NA	NA	47978	LC/MS Neg	NA	1433	301.0569	NA	NA	NA	NA
253.1083_2417.8	NA	X - 13866	NA	NA	46417	LC/MS Neg	NA	2417.8	253.1083	NA	NA	NA	NA
192.0325_810	NA	X - 14056	NA	NA	46632	LC/MS Pos Early	NA	810	192.0325	NA	NA	NA	NA
288.62_4855	NA	taurodeoxycholic acid 3-sulfate	NA	NA	46655	LC/MS Neg	NA	4855	288.62	NA	NA	NA	NA
288.6196_4800	NA	X - 14658- taurochenodeoxycholic acid 3-sulfate	NA	NA	46652	LC/MS Neg	NA	4800	288.6196	NA	NA	NA	NA
263.6283_4336	NA	glycoursodeoxycholate sulfate (1)	NA	NA	46656	LC/MS Neg	NA	4336	263.6283	NA	NA	NA	NA
141.0658_2000	NA	1-methyl-5-imidazoleacetate	NA	NA	47787	LC/MS Pos Early	NA	2000	141.0658	NA	NA	NA	NA
329.2338_4543	NA	X - 14904	NA	NA	47204	LC/MS Neg	NA	4543	329.2338	NA	NA	NA	NA
354.2041_3444	NA	pyr-leu-ile	NA	NA	47240	LC/MS Neg	NA	3444	354.2041	NA	NA	NA	NA
165.0923_4353	NA	X - 14939	NA	NA	46657	LC/MS Neg	NA	4353	165.0923	NA	NA	NA	NA
233.0303_568	NA	X - 15245	NA	NA	46661	LC/MS Neg	NA	568	233.0303	NA	NA	NA	NA
160.0971_1624	NA	X - 15461	NA	NA	46283	LC/MS Pos Early	NA	1624	160.0971	NA	NA	NA	NA
304.2116_785	NA	X - 15469	NA	NA	46640	LC/MS Pos Late	NA	785	304.2116	NA	NA	NA	NA
269.1509_3629	NA	X - 15486	NA	NA	46266	LC/MS Neg	NA	3629	269.1509	NA	NA	NA	NA
541.2647_4678	NA	X - 15492	NA	NA	46662	LC/MS Neg	NA	4678	541.2647	NA	NA	NA	NA
193.0626_1845	NA	X - 15503	NA	NA	46977	LC/MS Neg	NA	1845	193.0626	NA	NA	NA	NA
221.0917_2755	NA	X - 15666	NA	NA	47800	LC/MS Pos Early	NA	2755	221.0917	NA	NA	NA	NA
187.025_1362	NA	X - 15674	NA	NA	46665	LC/MS Neg	NA	1362	187.025	NA	NA	NA	NA
231.0334_3976	NA	X - 15728	NA	NA	46666	LC/MS Neg	NA	3976	231.0334	NA	NA	NA	NA
443.1566_4143	NA	X - 16087	NA	NA	47988	LC/MS Neg	NA	4143	443.1566	NA	NA	NA	NA
203.0022_2563.6	NA	X - 16124	NA	NA	46461	LC/MS Neg	NA	2563.6	203.0022	NA	NA	NA	NA
248.0948_2809	NA	X - 16397	NA	NA	47802	LC/MS Pos Early	NA	2809	248.0948	NA	NA	NA	NA
198.1143_3765	NA	X - 16570	NA	NA	47013	LC/MS Neg	NA	3765	198.1143	NA	NA	NA	NA
167.1079_4496	NA	X - 16576	NA	NA	46673	LC/MS Neg	NA	4496	167.1079	NA	NA	NA	NA
222.0791_2537	NA	X - 16580	NA	NA	47804	LC/MS Pos Early	NA	2537	222.0791	NA	NA	NA	NA
353.0346_3018	NA	X - 16649	NA	NA	47992	LC/MS Neg	NA	3018	353.0346	NA	NA	NA	NA
235.1176_4598	NA	deoxycholic acid (12 or 24)-sulfate*	NA	NA	46677	LC/MS Neg	NA	4598	235.1176	NA	NA	NA	NA
447.2757_4471	NA	X - 16935	NA	NA	46681	LC/MS Neg	NA	4471	447.2757	NA	NA	NA	NA
233.1032_2000	NA	X - 16938	NA	NA	46511	LC/MS Neg	NA	2000	233.1032	NA	NA	NA	NA
141.0923_3718	NA	X - 16944	NA	NA	46683	LC/MS Neg	NA	3718	141.0923	NA	NA	NA	NA
317.1149_3240	NA	X - 16946	NA	NA	46517	LC/MS Neg	NA	3240	317.1149	NA	NA	NA	NA
189.1136_3178	NA	X - 17010	NA	NA	47993	LC/MS Neg	NA	3178	189.1136	NA	NA	NA	NA
449.2031_3497	NA	X - 17137	NA	NA	46686	LC/MS Neg	NA	3497	449.2031	NA	NA	NA	NA
257.1761_3862	NA	branched chain 14:0 dicarboxylic acid**	NA	NA	46689	LC/MS Neg	NA	3862	257.1761	NA	NA	NA	NA
375.1814_4851	NA	X - 17146	NA	NA	46691	LC/MS Neg	NA	4851	375.1814	NA	NA	NA	NA
215.002_3079.5	NA	X - 17185	NA	NA	46490	LC/MS Neg	NA	3079.5	215.002	NA	NA	NA	NA
155.1077_4538	NA	branched-chain, straight-chain, or cyclopropyl 9:1 fatty acid**	NA	NA	46704	LC/MS Neg	NA	4538	155.1077	NA	NA	NA	NA
229.1543_2344	NA	N,N,N-trimethyl-alanylproline betaine (TMAP)	NA	NA	40097	LC/MS Pos Early	NA	2344	229.1543	NA	NA	NA	NA
184.0981_2868	NA	X - 17325	NA	NA	46672	LC/MS Neg	NA	2868	184.0981	NA	NA	NA	NA
255.1359_3045	NA	glutamine conjugate of C7H12O2*	NA	NA	47000	LC/MS Neg	NA	3045	255.1359	NA	NA	NA	NA
308.1851_910	NA	X - 17328	NA	NA	47818	LC/MS Pos Late	NA	910	308.1851	NA	NA	NA	NA
248.1676_1052	NA	X - 17335	NA	NA	47820	LC/MS Pos Late	NA	1052	248.1676	NA	NA	NA	NA
328.2476_1100	NA	undecenoylcarnitine (C11:1)	NA	NA	47821	LC/MS Pos Late	NA	1100	328.2476	NA	NA	NA	NA
539.25_4697	NA	X - 17340	NA	NA	47872	LC/MS Neg	NA	4697	539.25	NA	NA	NA	NA
190.9659_1326	NA	X - 17343	NA	NA	47995	LC/MS Neg	NA	1326	190.9659	NA	NA	NA	NA
253.0833_1729	NA	X - 17346	NA	NA	47997	LC/MS Neg	NA	1729	253.0833	NA	NA	NA	NA
247.0831_2545	NA	X - 17348	NA	NA	46989	LC/MS Neg	NA	2545	247.0831	NA	NA	NA	NA
243.0779_3390	NA	X - 17351	NA	NA	48001	LC/MS Neg	NA	3390	243.0779	NA	NA	NA	NA
507.2089_3430	NA	X - 17353	NA	NA	48003	LC/MS Neg	NA	3430	507.2089	NA	NA	NA	NA
473.1472_3520	NA	X - 17354	NA	NA	47009	LC/MS Neg	NA	3520	473.1472	NA	NA	NA	NA
474.176_3784	NA	X - 17355	NA	NA	48007	LC/MS Neg	NA	3784	474.176	NA	NA	NA	NA
541.2655_4098	NA	X - 17357	NA	NA	48009	LC/MS Neg	NA	4098	541.2655	NA	NA	NA	NA
541.2659_4606	NA	cortolone glucuronide (1)	NA	NA	48011	LC/MS Neg	NA	4606	541.2659	NA	NA	NA	NA
331.177_4840	NA	X - 17361	NA	NA	48013	LC/MS Neg	NA	4840	331.177	NA	NA	NA	NA
182.0829_2710	NA	X - 17367	NA	NA	46994	LC/MS Neg	NA	2710	182.0829	NA	NA	NA	NA
391.0347_1765	NA	X - 17398	NA	NA	48051	LC/MS Neg	NA	1765	391.0347	NA	NA	NA	NA
245.1393_1950	NA	X - 17438	NA	NA	46705	LC/MS Neg	NA	1950	245.1393	NA	NA	NA	NA
365.2694_5128	NA	X - 17653	NA	NA	46707	LC/MS Neg	NA	5128	365.2694	NA	NA	NA	NA
365.2694_5200	NA	X - 17654	NA	NA	46709	LC/MS Neg	NA	5200	365.2694	NA	NA	NA	NA
421.0608_4169	NA	X - 17655	NA	NA	48019	LC/MS Neg	NA	4169	421.0608	NA	NA	NA	NA
167.0468_1485	NA	X - 17676	NA	NA	46970	LC/MS Neg	NA	1485	167.0468	NA	NA	NA	NA
204.9815_1544	NA	maltol sulfate	NA	NA	48022	LC/MS Neg	NA	1544	204.9815	NA	NA	NA	NA
485.1671_2408	NA	X - 17682	NA	NA	48024	LC/MS Neg	NA	2408	485.1671	NA	NA	NA	NA
233.0129_2575	NA	X - 17685	NA	NA	48025	LC/MS Neg	NA	2575	233.0129	NA	NA	NA	NA
245.0486_2904	NA	X - 17690	NA	NA	46710	LC/MS Neg	NA	2904	245.0486	NA	NA	NA	NA
370.0982_3070	NA	X - 17692	NA	NA	47001	LC/MS Neg	NA	3070	370.0982	NA	NA	NA	NA
489.2712_4582	NA	X - 17765	NA	NA	48055	LC/MS Neg	NA	4582	489.2712	NA	NA	NA	NA
194.0462_2030	NA	X - 18240	NA	NA	48041	LC/MS Neg	NA	2030	194.0462	NA	NA	NA	NA
220.9419_4404.1	NA	3,5-dichloro-2,6-dihydroxybenzoic acid	NA	NA	46366	LC/MS Neg	NA	4404.1	220.9419	NA	NA	NA	NA
245.1145_1400	NA	X - 18345	NA	NA	47342	LC/MS Neg	NA	1400	245.1145	NA	NA	NA	NA
209.0454_1969	NA	X - 18779	NA	NA	46687	LC/MS Neg	NA	1969	209.0454	NA	NA	NA	NA
217.1085_1870	NA	X - 18886	NA	NA	48047	LC/MS Neg	NA	1870	217.1085	NA	NA	NA	NA
328.1518_2229	NA	X - 18887	NA	NA	47301	LC/MS Neg	NA	2229	328.1518	NA	NA	NA	NA
267.124_2494	NA	X - 18888	NA	NA	48048	LC/MS Neg	NA	2494	267.124	NA	NA	NA	NA
337.1427_3730	NA	X - 18899	NA	NA	47670	LC/MS Neg	NA	3730	337.1427	NA	NA	NA	NA
211.0247_3800	NA	X - 18901	NA	NA	46690	LC/MS Neg	NA	3800	211.0247	NA	NA	NA	NA
185.1182_4538	NA	X - 18913	NA	NA	46695	LC/MS Neg	NA	4538	185.1182	NA	NA	NA	NA
266.8889_4503	NA	3-bromo-5-chloro-2,6-dihydroxybenzoic acid*	NA	NA	46368	LC/MS Neg	NA	4503	266.8889	NA	NA	NA	NA
193.1236_4870	NA	X - 18921	NA	NA	47671	LC/MS Neg	NA	4870	193.1236	NA	NA	NA	NA
299.1861_4928	NA	X - 18922	NA	NA	46700	LC/MS Neg	NA	4928	299.1861	NA	NA	NA	NA
227.9976_1917	NA	X - 18935	NA	NA	48049	LC/MS Neg	NA	1917	227.9976	NA	NA	NA	NA
245.1397_2240	NA	3-hydroxydodecanedioate*	NA	NA	48050	LC/MS Neg	NA	2240	245.1397	NA	NA	NA	NA
415.197_3705	NA	X - 19141	NA	NA	46701	LC/MS Neg	NA	3705	415.197	NA	NA	NA	NA
217.0721_1209	NA	X - 19438	NA	NA	46261	LC/MS Neg	NA	1209	217.0721	NA	NA	NA	NA
213.0232_3915	NA	X - 21258	NA	NA	46259	LC/MS Neg	NA	3915	213.0232	NA	NA	NA	NA
365.1432_4500	NA	X - 21285	NA	NA	46294	LC/MS Neg	NA	4500	365.1432	NA	NA	NA	NA
164.0355_1550	NA	X - 21286	NA	NA	46295	LC/MS Neg	NA	1550	164.0355	NA	NA	NA	NA
218.997_1526	NA	X - 21295	NA	NA	46316	LC/MS Neg	NA	1526	218.997	NA	NA	NA	NA
233.9846_2235	NA	X - 21310	NA	NA	46354	LC/MS Neg	NA	2235	233.9846	NA	NA	NA	NA
243.0337_2757.7	NA	X - 21312	NA	NA	46356	LC/MS Neg	NA	2757.7	243.0337	NA	NA	NA	NA
240.9139_3698	NA	X - 21315	NA	NA	46359	LC/MS Neg	NA	3698	240.9139	NA	NA	NA	NA
165.0924_4238.4	NA	X - 21319	NA	NA	46363	LC/MS Neg	NA	4238.4	165.0924	NA	NA	NA	NA
453.3226_5105	NA	X - 21339	NA	NA	46384	LC/MS Neg	NA	5105	453.3226	NA	NA	NA	NA
385.1664_5149	NA	X - 21342	NA	NA	46387	LC/MS Neg	NA	5149	385.1664	NA	NA	NA	NA
239.1655_5196	NA	X - 21353	NA	NA	46398	LC/MS Neg	NA	5196	239.1655	NA	NA	NA	NA
213.0865_3757	NA	X - 21364	NA	NA	46409	LC/MS Neg	NA	3757	213.0865	NA	NA	NA	NA
223.0977_2448	NA	X - 21383	NA	NA	46428	LC/MS Neg	NA	2448	223.0977	NA	NA	NA	NA
385.1696_3921	NA	X - 21410	NA	NA	46455	LC/MS Neg	NA	3921	385.1696	NA	NA	NA	NA
157.0872_3956	NA	2-ketocaprylate	NA	NA	46456	LC/MS Neg	NA	3956	157.0872	NA	NA	NA	NA
294.1128_3025.4	NA	X - 21441	NA	NA	46486	LC/MS Neg	NA	3025.4	294.1128	NA	NA	NA	NA
333.2077_3823	NA	X - 21442	NA	NA	46487	LC/MS Neg	NA	3823	333.2077	NA	NA	NA	NA
317.1147_3098	NA	X - 21448	NA	NA	46493	LC/MS Neg	NA	3098	317.1147	NA	NA	NA	NA
262.6205_4041	NA	X - 21467	NA	NA	46512	LC/MS Neg	NA	4041	262.6205	NA	NA	NA	NA
232.0595_3249	NA	X - 21470	NA	NA	46515	LC/MS Neg	NA	3249	232.0595	NA	NA	NA	NA
295.112_4039	NA	X - 21471	NA	NA	46516	LC/MS Neg	NA	4039	295.112	NA	NA	NA	NA
167.1079_4529	NA	X - 21607	NA	NA	46674	LC/MS Neg	NA	4529	167.1079	NA	NA	NA	NA
697.2634_2270	NA	X - 21628	NA	NA	46696	LC/MS Neg	NA	2270	697.2634	NA	NA	NA	NA
87.0453_1024	NA	butyrate (4:0)	NA	NA	46898	LC/MS Neg	NA	1024	87.0453	NA	NA	NA	NA
248.0565_2716	NA	X - 21733	NA	NA	46902	LC/MS Neg	NA	2716	248.0565	NA	NA	NA	NA
253.1446_3172	NA	tetradecadienedioate (C14:2-DC)*	NA	NA	46904	LC/MS Neg	NA	3172	253.1446	NA	NA	NA	NA
183.1392_3345	NA	X - 21736	NA	NA	46905	LC/MS Neg	NA	3345	183.1392	NA	NA	NA	NA
621.3307_5090	NA	X - 21752	NA	NA	46923	LC/MS Neg	NA	5090	621.3307	NA	NA	NA	NA
197.0827_1290	NA	decadienedioic acid (C10:2-DC)**	NA	NA	46968	LC/MS Neg	NA	1290	197.0827	NA	NA	NA	NA
138.0566_1625	NA	X - 21796	NA	NA	46972	LC/MS Neg	NA	1625	138.0566	NA	NA	NA	NA
212.0029_2035	NA	X - 21803	NA	NA	46980	LC/MS Neg	NA	2035	212.0029	NA	NA	NA	NA
233.0135_2335	NA	X - 21807	NA	NA	46984	LC/MS Neg	NA	2335	233.0135	NA	NA	NA	NA
279.0996_2620	NA	X - 21815	NA	NA	46992	LC/MS Neg	NA	2620	279.0996	NA	NA	NA	NA
113.0976_2655	NA	X - 21816	NA	NA	46993	LC/MS Neg	NA	2655	113.0976	NA	NA	NA	NA
243.0783_2930	NA	X - 21821	NA	NA	46998	LC/MS Neg	NA	2930	243.0783	NA	NA	NA	NA
229.0184_3720	NA	X - 21834	NA	NA	47011	LC/MS Neg	NA	3720	229.0184	NA	NA	NA	NA
403.1051_3910	NA	X - 21838	NA	NA	47015	LC/MS Neg	NA	3910	403.1051	NA	NA	NA	NA
452.1944_3925	NA	X - 21839	NA	NA	47016	LC/MS Neg	NA	3925	452.1944	NA	NA	NA	NA
356.1188_4085	NA	X - 21845	NA	NA	47022	LC/MS Neg	NA	4085	356.1188	NA	NA	NA	NA
150.0583_960	NA	X - 22162	NA	NA	47417	LC/MS Pos Early	NA	960	150.0583	NA	NA	NA	NA
473.1463_3562	NA	X - 22509	NA	NA	47773	LC/MS Neg	NA	3562	473.1463	NA	NA	NA	NA
304.2113_3490	NA	X - 22519	NA	NA	47783	LC/MS Pos Early	NA	3490	304.2113	NA	NA	NA	NA
263.6284_4389	NA	X - 22520	NA	NA	47784	LC/MS Neg	NA	4389	263.6284	NA	NA	NA	NA
197.1552_5263	NA	branched-chain, straight-chain, or cyclopropyl 12:1 fatty acid*	NA	NA	48067	LC/MS Neg	NA	5263	197.1552	NA	NA	NA	NA
160.0441_2180	NA	X - 22771	NA	NA	48076	LC/MS Neg	NA	2180	160.0441	NA	NA	NA	NA
154.9908_2980	NA	X - 22775	NA	NA	48080	LC/MS Neg	NA	2980	154.9908	NA	NA	NA	NA
252.0441_3615	NA	X - 22776	NA	NA	48081	LC/MS Neg	NA	3615	252.0441	NA	NA	NA	NA
448.3077_5095	NA	X - 22834	NA	NA	48185	LC/MS Neg	NA	5095	448.3077	NA	NA	NA	NA
339.2326_6070	NA	2,2'-Methylenebis(6-tert-butyl-p-cresol)	NA	NA	48570	LC/MS Neg	NA	6070	339.2326	NA	NA	NA	NA
217.108_1392	NA	2-hydroxysebacic acid	NA	NA	48892	LC/MS Neg	NA	1392	217.108	NA	NA	NA	NA
329.2333_4957.5	NA	X - 23276	NA	NA	48972	LC/MS Neg	NA	4957.5	329.2333	NA	NA	NA	NA
169.123_4807	NA	branched-chain, straight-chain, or cyclopropyl 10:1 fatty acid (1)*	NA	NA	48994	LC/MS Neg	NA	4807	169.123	NA	NA	NA	NA
169.123_4976	NA	(2 or 3)-decenoate (10:1n8 or n7)	NA	NA	48996	LC/MS Neg	NA	4976	169.123	NA	NA	NA	NA
226.1283_1132	NA	X - 23314	NA	NA	49704	LC/MS Pos Early	NA	1132	226.1283	NA	NA	NA	NA
188.035_2150	NA	3-indoleglyoxylic acid	NA	NA	49228	LC/MS Neg	NA	2150	188.035	NA	NA	NA	NA
116.0707_1112	NA	X - 23583	NA	NA	49459	LC/MS Pos Early	NA	1112	116.0707	NA	NA	NA	NA
118.0863_1378	NA	N,N-dimethylalanine	NA	NA	49461	LC/MS Pos Early	NA	1378	118.0863	NA	NA	NA	NA
132.1018_1230	NA	X - 23587	NA	NA	49463	LC/MS Pos Early	NA	1230	132.1018	NA	NA	NA	NA
204.0864_1466	NA	X - 23590	NA	NA	49466	LC/MS Pos Early	NA	1466	204.0864	NA	NA	NA	NA
191.1023_1531	NA	X - 23593	NA	NA	49469	LC/MS Pos Early	NA	1531	191.1023	NA	NA	NA	NA
249.1076_1129	NA	X - 23636	NA	NA	49512	LC/MS Pos Early	NA	1129	249.1076	NA	NA	NA	NA
134.081_1640	NA	X - 23639	NA	NA	49515	LC/MS Pos Early	NA	1640	134.081	NA	NA	NA	NA
288.2166_910	NA	X - 23641	NA	NA	49517	LC/MS Pos Late	NA	910	288.2166	NA	NA	NA	NA
146.0809_983	NA	X - 23644	NA	NA	49521	LC/MS Pos Early	NA	983	146.0809	NA	NA	NA	NA
262.1029_1656	NA	X - 23648	NA	NA	49525	LC/MS Pos Early	NA	1656	262.1029	NA	NA	NA	NA
272.076_1645	NA	3-hydroxypyridine glucuronide	NA	NA	49526	LC/MS Pos Early	NA	1645	272.076	NA	NA	NA	NA
110.0602_2200	NA	X - 23655	NA	NA	49532	LC/MS Pos Early	NA	2200	110.0602	NA	NA	NA	NA
143.1177_2449	NA	X - 23659	NA	NA	49536	LC/MS Pos Early	NA	2449	143.1177	NA	NA	NA	NA
159.1489_2622	NA	X - 23662	NA	NA	49539	LC/MS Pos Early	NA	2622	159.1489	NA	NA	NA	NA
217.1543_2894	NA	X - 23665	NA	NA	49542	LC/MS Pos Early	NA	2894	217.1543	NA	NA	NA	NA
159.1489_2990	NA	X - 23666	NA	NA	49543	LC/MS Pos Early	NA	2990	159.1489	NA	NA	NA	NA
360.1005_3200	NA	X - 23671	NA	NA	49548	LC/MS Pos Early	NA	3200	360.1005	NA	NA	NA	NA
271.1799_3277	NA	doxylamine	NA	NA	49550	LC/MS Pos Early	NA	3277	271.1799	NA	NA	NA	NA
338.232_1049	NA	X - 23680	NA	NA	49557	LC/MS Pos Late	NA	1049	338.232	NA	NA	NA	NA
262.1029_1286	NA	X - 23739	NA	NA	49637	LC/MS Pos Early	NA	1286	262.1029	NA	NA	NA	NA
144.1017_2190	NA	X - 23780	NA	NA	49679	LC/MS Pos Early	NA	2190	144.1017	NA	NA	NA	NA
349.2732_1627	NA	X - 23782	NA	NA	49681	LC/MS Pos Late	NA	1627	349.2732	NA	NA	NA	NA
383.1531_4343	NA	X - 23787	NA	NA	49688	LC/MS Neg	NA	4343	383.1531	NA	NA	NA	NA
336.0732_2254	NA	X - 23890	NA	NA	49792	LC/MS Neg	NA	2254	336.0732	NA	NA	NA	NA
223.0745_1634	NA	X - 23997	NA	NA	52025	LC/MS Pos Early	NA	1634	223.0745	NA	NA	NA	NA
661.5263_2172	NA	palmitoyl-sphingosine-phosphoethanolamine (d18:1/16:0)	NA	NA	52135	LC/MS Pos Late	NA	2172	661.5263	NA	NA	NA	NA
132.0655_1003	NA	X - 24243	NA	NA	52286	LC/MS Pos Early	NA	1003	132.0655	NA	NA	NA	NA
226.1283_1189	NA	ethyl-alpha-glucopyranose	NA	NA	52297	LC/MS Pos Early	NA	1189	226.1283	NA	NA	NA	NA
217.0714_1152	NA	X - 24295	NA	NA	52483	LC/MS Neg	NA	1152	217.0714	NA	NA	NA	NA
171.0777_1342	NA	X - 24307	NA	NA	52502	LC/MS Neg	NA	1342	171.0777	NA	NA	NA	NA
321.148_4430	NA	X - 24309	NA	NA	52504	LC/MS Neg	NA	4430	321.148	NA	NA	NA	NA
161.0817_1361.7	NA	X - 24328	NA	NA	52524	LC/MS Neg	NA	1361.7	161.0817	NA	NA	NA	NA
344.1096_1391	NA	3-(3-amino-3-carboxypropyl)uridine*	NA	NA	52525	LC/MS Neg	NA	1391	344.1096	NA	NA	NA	NA
239.0786_1980	NA	X - 24337	NA	NA	52533	LC/MS Neg	NA	1980	239.0786	NA	NA	NA	NA
419.2285_4453.4	NA	X - 24352	NA	NA	52548	LC/MS Neg	NA	4453.4	419.2285	NA	NA	NA	NA
271.0921_1194	NA	X - 24422	NA	NA	52636	LC/MS Pos Early	NA	1194	271.0921	NA	NA	NA	NA
130.0974_2378	NA	X - 24425	NA	NA	52655	LC/MS Pos Early	NA	2378	130.0974	NA	NA	NA	NA
210.0605_566	NA	X - 24431	NA	NA	52661	LC/MS Pos Early	NA	566	210.0605	NA	NA	NA	NA
210.0606_618	NA	X - 24432	NA	NA	52662	LC/MS Pos Early	NA	618	210.0606	NA	NA	NA	NA
465.3037_6625	NA	X - 24435	NA	NA	52665	LC/MS Neg	NA	6625	465.3037	NA	NA	NA	NA
205.1545_2756	NA	hydroxy-N6,N6,N6-trimethyllysine*	NA	NA	52769	LC/MS Pos Early	NA	2756	205.1545	NA	NA	NA	NA
237.0867_2641	NA	X - 24455	NA	NA	52772	LC/MS Pos Early	NA	2641	237.0867	NA	NA	NA	NA
146.0811_1709	NA	X - 24473	NA	NA	52790	LC/MS Pos Early	NA	1709	146.0811	NA	NA	NA	NA
146.0811_1258	NA	X - 24475	NA	NA	52792	LC/MS Pos Early	NA	1258	146.0811	NA	NA	NA	NA
357.0821_1850	NA	X - 24489	NA	NA	52808	LC/MS Neg	NA	1850	357.0821	NA	NA	NA	NA
325.0924_3039	NA	4-vinylguaiacol glucuronide	NA	NA	52817	LC/MS Neg	NA	3039	325.0924	NA	NA	NA	NA
243.1337_2221	NA	glutamine conjugate of C6H10O2 (1)*	NA	NA	52848	LC/MS Pos Early	NA	2221	243.1337	NA	NA	NA	NA
224.0566_1674	NA	vanillic acid glycine	NA	NA	52863	LC/MS Neg	NA	1674	224.0566	NA	NA	NA	NA
411.184_4448	NA	X - 24544	NA	NA	52865	LC/MS Neg	NA	4448	411.184	NA	NA	NA	NA
231.0509_3289	NA	X - 24546	NA	NA	52867	LC/MS Neg	NA	3289	231.0509	NA	NA	NA	NA
202.0511_2610	NA	X - 24549	NA	NA	52870	LC/MS Neg	NA	2610	202.0511	NA	NA	NA	NA
303.1454_4625	NA	X - 24571	NA	NA	52892	LC/MS Neg	NA	4625	303.1454	NA	NA	NA	NA
194.103_722	NA	meglumine	NA	NA	52901	LC/MS Neg	NA	722	194.103	NA	NA	NA	NA
251.1388_2613	NA	X - 24585	NA	NA	52906	LC/MS Pos Early	NA	2613	251.1388	NA	NA	NA	NA
485.1672_2350	NA	X - 24588	NA	NA	52909	LC/MS Neg	NA	2350	485.1672	NA	NA	NA	NA
262.0134_2141.8	NA	X - 24637	NA	NA	53065	LC/MS Neg	NA	2141.8	262.0134	NA	NA	NA	NA
287.6115_4512	NA	X - 24669	NA	NA	53097	LC/MS Neg	NA	4512	287.6115	NA	NA	NA	NA
224.1126_1876	NA	X - 24686	NA	NA	53114	LC/MS Pos Early	NA	1876	224.1126	NA	NA	NA	NA
241.1544_2402	NA	X - 24699	NA	NA	53127	LC/MS Pos Early	NA	2402	241.1544	NA	NA	NA	NA
238.0376_1431	NA	X - 24728	NA	NA	53157	LC/MS Pos Early	NA	1431	238.0376	NA	NA	NA	NA
189.1345_2821	NA	X - 24736	NA	NA	53172	LC/MS Pos Early	NA	2821	189.1345	NA	NA	NA	NA
321.1469_4596	NA	X - 24748	NA	NA	53267	LC/MS Neg	NA	4596	321.1469	NA	NA	NA	NA
180.0665_2372.7	NA	X - 24757	NA	NA	54695	LC/MS Neg	NA	2372.7	180.0665	NA	NA	NA	NA
83.022_1800	NA	X - 24765 - retired	NA	NA	54703	LC/MS Pos Early	NA	1800	83.022	NA	NA	NA	NA
217.1546_2180	NA	N2-acetyl,N6,N6-dimethyllysine	NA	NA	54837	LC/MS Pos Early	NA	2180	217.1546	NA	NA	NA	NA
228.0865_2259	NA	X - 24811	NA	NA	54839	LC/MS Pos Early	NA	2259	228.0865	NA	NA	NA	NA
230.1386_2650	NA	X - 24812	NA	NA	54840	LC/MS Pos Early	NA	2650	230.1386	NA	NA	NA	NA
202.0484_1286	NA	X - 24813	NA	NA	54841	LC/MS Neg	NA	1286	202.0484	NA	NA	NA	NA
313.1193_4611	NA	X - 24849	NA	NA	54877	LC/MS Neg	NA	4611	313.1193	NA	NA	NA	NA
387.2027_3877	NA	X - 24928	NA	NA	55079	LC/MS Neg	NA	3877	387.2027	NA	NA	NA	NA
387.1848_4518	NA	X - 24947	NA	NA	57714	LC/MS Neg	NA	4518	387.1848	NA	NA	NA	NA
413.2003_4746	NA	pregnenetriol sulfate*	NA	NA	57715	LC/MS Neg	NA	4746	413.2003	NA	NA	NA	NA
263.2017_4973	NA	X - 24949	NA	NA	57716	LC/MS Neg	NA	4973	263.2017	NA	NA	NA	NA
481.3534_5227	NA	X - 24951	NA	NA	57718	LC/MS Neg	NA	5227	481.3534	NA	NA	NA	NA
413.197_5310	NA	X - 24952	NA	NA	57719	LC/MS Neg	NA	5310	413.197	NA	NA	NA	NA
161.1282_2468	NA	X - 24970	NA	NA	57754	LC/MS Pos Early	NA	2468	161.1282	NA	NA	NA	NA
191.1022_1452	NA	X - 25172	NA	NA	62151	LC/MS Pos Early	NA	1452	191.1022	NA	NA	NA	NA
346.0091_517.4	NA	X - 25265	NA	NA	62494	LC/MS Pos Early	NA	517.4	346.0091	NA	NA	NA	NA
156.0767_1777	NA	X - 25271	NA	NA	62500	LC/MS Pos Early	NA	1777	156.0767	NA	NA	NA	NA
223.0069_3597	NA	X - 25279	NA	NA	62521	LC/MS Neg	NA	3597	223.0069	NA	NA	NA	NA
226.082_1043.1	NA	X - 25343	NA	NA	62636	LC/MS Pos Early	NA	1043.1	226.082	NA	NA	NA	NA
194.0457_1013.2	NA	X - 25371	NA	NA	62664	LC/MS Neg	NA	1013.2	194.0457	NA	NA	NA	NA
233.103_2140	NA	X - 25389	NA	NA	62682	LC/MS Neg	NA	2140	233.103	NA	NA	NA	NA
217.1081_2720.8	NA	X - 25397	NA	NA	62690	LC/MS Neg	NA	2720.8	217.1081	NA	NA	NA	NA
275.1502_3098.1	NA	X - 25402	NA	NA	62695	LC/MS Neg	NA	3098.1	275.1502	NA	NA	NA	NA
403.1975_3572.4	NA	X - 25405	NA	NA	62699	LC/MS Neg	NA	3572.4	403.1975	NA	NA	NA	NA
148.0967_1117.2	NA	X - 25417	NA	NA	62714	LC/MS Pos Early	NA	1117.2	148.0967	NA	NA	NA	NA
129.0658_1629.2	NA	X - 25419	NA	NA	62716	LC/MS Pos Early	NA	1629.2	129.0658	NA	NA	NA	NA
147.0222_1712.4	NA	X - 25420	NA	NA	62717	LC/MS Pos Early	NA	1712.4	147.0222	NA	NA	NA	NA
175.0826_1730.3	NA	X - 25422	NA	NA	62719	LC/MS Pos Early	NA	1730.3	175.0826	NA	NA	NA	NA
261.1345_2595	NA	X - 25451	NA	NA	62821	LC/MS Neg	NA	2595	261.1345	NA	NA	NA	NA
401.2182_4038	NA	X - 25452	NA	NA	62822	LC/MS Neg	NA	4038	401.2182	NA	NA	NA	NA
