Metabolomics

Selected Cell

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Samples Data explanation

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												Fish ID	18302	18303	18304	18305	18306	18307	18308	18309	18310	18311	18312	18313	18314	18315	18316	18317	18318	18319	18320	18321	18322	18323	18324	18325	18326	18327	18328	18329	18330	18331	18332	18333	18334	18335	18336	18337
												GROUP DESCRIPTION	Control	Control	Control	Control	Control	Control	Control	Control	Control	Low dose chlorpyrifos-methyl	Low dose chlorpyrifos-methyl	Low dose chlorpyrifos-methyl	Low dose chlorpyrifos-methyl	Low dose chlorpyrifos-methyl	Low dose chlorpyrifos-methyl	Low dose chlorpyrifos-methyl	Low dose chlorpyrifos-methyl	Low dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	Medium dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl	High dose chlorpyrifos-methyl
												Fish NUMBER	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36
BIOCHEMICAL	SUPER_PATHWAY	SUB_PATHWAY	COMP_ID	PLATFORM	CHEMICAL_ID	RI	MASS	CAS	PUBCHEM	CHEMSPIDER	KEGG	Group HMDB_ID	Ctrl	Ctrl	Ctrl	Ctrl	Ctrl	Ctrl	Ctrl	Ctrl	Ctrl	Low_Dose	Low_Dose	Low_Dose	Low_Dose	Low_Dose	Low_Dose	Low_Dose	Low_Dose	Low_Dose	Medium_Dose	Medium_Dose	Medium_Dose	Medium_Dose	Medium_Dose	Medium_Dose	Medium_Dose	Medium_Dose	Medium_Dose	High_Dose	High_Dose	High_Dose	High_Dose	High_Dose	High_Dose	High_Dose	High_Dose	High_Dose
(12 or 13)-methylmyristate (a15:0 or i15:0)	Lipid	Fatty Acid, Branched	38293	LC/MS Neg	100002344	5499	241.2173	2485-71-4	151014	133106			0.8142	0.7852	1.2051	1.1117	1.1112	0.9153	1.742	0.7743	0.7711	2.0411	1.5457	1.1443	2.3212	0.9698	1.3573	1.0475	0.8474	1.4977	0.6358	0.6881	0.7922	0.5983	0.933	1.7452	1.5847	1.3098	1.0036	1.3211	0.9257	0.6936	0.9964	1.3927	0.9392	0.9687	1.253	0.9607
(14 or 15)-methylpalmitate (a17:0 or i17:0)	Lipid	Fatty Acid, Branched	38768	LC/MS Neg	100002945	5695	269.24868		17903417				0.8549	0.8083	0.9407	0.8053	0.8007	1.2241	1.1931	0.7666	0.8111	1.6443	1.3075	1.3165	1.9332	1.0986	1.3943	0.7425	0.7296	1.6155	0.5918	0.6422	0.7418	0.5911	0.787	1.8555	1.1781	1.226	1.0035	1.2578	0.9476	0.6836	0.9965	1.7106	1.0048	0.9278	1.3699	1.1887
(15 or 16)-methylmargarate (a18:0 or i18:0)	Lipid	Fatty Acid, Branched	62777	LC/MS Neg	100020863	5829	283.26425						0.5659	0.9591	0.5659	0.8567	0.9175	1.3175	0.5659	0.7662	0.5659	1.5088	1.0668	1.3426	0.5659	0.5659	0.5659	0.8249	0.7974	1.8261	0.7138	0.834	0.5659	0.5659	1.0058	1.4738	1.0084	1.1893	0.5659	1.5233	0.9403	0.7155	1.0448	1.631	0.9206	0.9942	0.5659	1.1404
(16 or 17)-methylstearate (a19:0 or i19:0)	Lipid	Fatty Acid, Branched	38296	LC/MS Neg	100002356	5993	297.2799	2724-59-6	3083779	2340933		HMDB37397	0.8974	0.8646	0.979	0.7586	0.8523	1.2552	1.0363	0.777	0.8574	1.3328	1.0238	1.2462	1.6927	1.0537	1.2864	0.6315	0.744	1.7617	0.7839	0.6972	0.6457	0.6621	0.9118	1.8163	0.862	1.0688	1.0083	1.3318	0.9737	0.8145	1.0145	1.6331	1.1776	0.9917	1.3712	1.1331
(R)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	43264	LC/MS Pos Early	100003926	2400	248.14925		53481617			HMDB13127	1.2295	0.5143	1.2268	1.2345	1.5782	0.7183	0.9198	1.5316	1.152	1.3425	0.9832	0.7882	0.7733	1.3239	1.0168	1.4295	1.2762	1.7579	0.7462	1.2381	0.7933	0.4667	1.1741	0.5348	0.9556	1.1737	1.2314	0.8634	0.8058	0.3368	1.4713	1.9642	0.9354	0.3717	0.6507	0.6624
(S)-3-hydroxybutyrylcarnitine	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Hydroxy)	52984	LC/MS Pos Early	100009271	2340	248.14925					HMDB13127	1.931	0.4559	1.1211	1.1167	4.7804	0.7111	3.5825	1.7124	2.2539	2.563	1.0068	0.8084	2.5759	1.9981	1.3082	1.2262	1.0869	1.1044	0.4016	0.4134	0.1659	0.2649	0.469	0.4408	0.95	0.9932	1.1854	0.8439	0.765	0.1395	1.3424	1.9098	0.6681	0.5003	0.6953	0.5575
1,2-dilinoleoyl-GPC (18:2/18:2)	Lipid	Phosphatidylcholine (PC)	52603	LC/MS Pos Late	100008903	2006	782.56944	998-06-1	5288075	4450312		HMDB08138	0.5393	2.8314	1	0.963	0.5274	1.4095	0.8183	0.4974	0.4974	0.8359	1.0126	1.0313	0.4974	0.892	0.5545	0.6491	0.8972	0.6827	1.049	0.8238	1.0538	1.9321	0.9293	1.0299	0.8498	1.1161	1.0742	0.7326	1.4051	1.3129	0.8643	0.4974	1.6478	1.4501	1.4064	2.6877
1,2-dioleoyl-GPE (18:1/18:1)	Lipid	Phosphatidylethanolamine (PE)	52609	LC/MS Pos Late	100008906	2485	744.55378	4004-05-01T0:0:0+0000	9546757	7825707			0.8033	1.0883	1.5812	0.6058	1.342	1.2356	2.5631	1.007	0.9255	2.7149	0.7127	0.7158	0.8507	0.6957	0.5192	0.7088	0.7591	1.1447	0.7048	1.01	0.9618	0.9194	1.0839	0.8973	1.0754	1.1247	1.3911	1.0393	0.6933	1.2781	0.7799	0.993	1.2237	1.8338	1.0367	0.9585
1,2-dipalmitoyl-GPC (16:0/16:0)	Lipid	Phosphatidylcholine (PC)	19130	LC/MS Pos Late	100000657	2365	734.56944	63-89-8	452110	398235		HMDB00564	0.5968	0.8317	0.9975	0.8251	1.3321	0.7261	1.4563	1.1515	0.9381	1.8581	0.9637	0.6778	1.1185	0.9213	1.0025	0.8451	1.3056	1.7292	1.3209	0.7788	0.7127	1.325	1.6006	0.931	1.0378	0.7674	1.2479	0.7797	0.7522	1.0045	1.1531	1.5387	1.4345	1.0818	0.8829	0.9177
1-(1-enyl-oleoyl)-GPE (P-18:1)*	Lipid	Lysoplasmalogen	44621	LC/MS Pos Late	100005372	1566	464.3136						0.2968	0.2968	0.7348	0.2968	0.5303	0.5224	0.2968	0.3718	0.2968	1.2434	0.2968	0.2968	0.389	0.2968	0.765	0.2968	1	3.5688	2.6096	1.5726	0.6576	0.2968	2.711	1.8364	0.2968	0.2968	2.3532	0.2968	0.2968	0.6155	0.2968	1.0525	6.3184	1.2335	0.8171	0.2968
1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)*	Lipid	Plasmalogen	52673	LC/MS Pos Late	100009002	2270	724.52757			24769238		HMDB11352	0.6124	0.8522	1.2866	0.3255	0.8504	1.1538	0.9532	0.9497	0.3255	1.7578	0.5428	0.3255	1.159	0.3255	0.3255	0.3255	0.9256	2.0129	0.3255	1	1.0982	0.3255	1.2628	0.4966	0.3255	0.3255	0.3255	0.3255	0.3255	0.3255	0.3255	1.422	0.9465	1.6179	1.162	0.3255
1-(1-enyl-palmitoyl)-GPE (P-16:0)*	Lipid	Lysoplasmalogen	39270	LC/MS Neg	100003000	6285	436.28334			10471193			0.2022	0.5368	0.547	0.2022	0.2022	1.2071	0.2022	0.4333	0.2022	1.2619	0.2022	0.3783	1.7002	0.6122	2.1006	0.2022	0.7084	6.7869	1.3762	1.0128	0.2022	0.3478	2.7388	2.5957	0.2022	0.2022	2.2205	0.2022	0.2022	0.4425	0.4146	2.644	5.5385	0.5825	0.9872	0.2022
1-arachidonoyl-GPC (20:4n6)*	Lipid	Lysophospholipid	34061	LC/MS Neg	100001551	6074	618.34125			21403155	C05208	HMDB10395	0.6155	0.5034	1.5421	1.0488	1.8539	1.3579	1.3606	0.8576	0.8601	3.274	0.5863	0.9761	2.3579	1.0781	1.8729	0.3792	0.5336	2.3037	0.2464	0.545	0.6402	0.2464	0.2464	2.4611	1.2151	1.2821	1	1.2596	0.8484	0.6806	1.0559	1.7703	0.6037	0.942	0.9715	0.2464
1-arachidonoyl-GPE (20:4n6)*	Lipid	Lysophospholipid	35186	LC/MS Neg	100001571	5874	500.27826		42607465	21403171		HMDB11517	0.658	0.6195	1.4775	0.8971	1.4116	1.2833	0.8574	0.7656	0.7053	1.477	0.7764	1.0074	1.8128	1.026	1.251	1.0239	0.6293	1.4926	0.4086	0.5269	0.6156	0.4044	0.6883	1.6254	1.0963	0.9926	1.1551	0.8528	1.1264	0.6142	0.7443	1.5904	1.073	1.0246	1.2339	0.9556
1-arachidonoyl-GPI (20:4)*	Lipid	Lysophospholipid	34214	LC/MS Neg	100001654	5482	619.28888					HMDB61690	0.9075	0.6853	0.9872	1.5016	2.3808	0.705	1.5986	0.7187	1.2448	1.2195	1.0163	1.9008	3.0919	1.8122	1.5217	1.3342	0.624	2.7152	1.2982	1.3984	0.5336	0.6107	0.8779	0.6831	0.7098	1.7089	0.9927	1.6393	0.842	0.8084	1.0171	0.813	0.4564	0.6586	1.0073	0.6644
1-arachidonylglycerol (20:4)	Lipid	Monoacylglycerol	34397	LC/MS Neg	100001433	6250	303.23293	35474-99-8	5282281	4445452	C13857	HMDB11549	0.3145	0.9621	0.5345	0.5081	0.285	2.3154	0.7532	0.4022	0.1836	0.7605	1.0379	0.9151	1.7304	0.5593	0.8323	0.6436	0.2902	2.1662	0.5444	1.1018	1.372	0.4888	1.6428	1.6052	1.3517	1.5415	1.2635	1.7909	1.1209	1.8802	0.9055	2.9298	0.8673	2.5026	1.2977	2.2417
1-carboxyethylisoleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62558	LC/MS Neg	100020427	2628	202.10848						0.6866	0.9674	0.844	0.9533	1.0679	0.75	0.1986	0.9356	0.7919	1.3714	0.8448	0.7876	0.4169	0.7061	0.5575	0.6117	0.9253	1.6399	0.1986	1.0274	1.612	1.1234	1.3643	1.1105	0.9942	2.4826	3.6223	2.3862	0.5172	1	1.3115	2.8903	1.9117	1.0831	1.1097	1.2185
1-carboxyethylleucine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62559	LC/MS Neg	100020425	2663	202.10848						0.5142	0.776	0.8406	0.8643	1.6947	1.0419	1.0349	0.8511	0.7677	1.9917	0.8634	0.605	0.7767	0.775	0.633	0.7119	0.7181	1.1573	0.1933	1.0175	2.0527	1.0025	1.0053	1.3099	1.7314	2.9067	2.2344	2.4481	0.8964	1.0331	1.0399	1.7233	1.1978	0.7428	0.8091	0.9975
1-carboxyethylphenylalanine	Amino Acid	Phenylalanine Metabolism	62566	LC/MS Neg	100020419	2844	236.09283			19276386			0.657	0.9603	1.0013	0.9866	1.4062	1.1038	0.6605	0.9776	0.9324	1.9531	0.9132	0.6715	0.6626	0.8352	0.7341	0.7471	0.9147	1.5274	0.2482	1.1441	1.9961	0.9741	1.3076	1.1213	1.5527	2.7461	3.1406	2.4481	0.8563	0.9656	1.1271	2.144	1.5543	1.0229	0.9987	1.2084
1-carboxyethyltyrosine	Amino Acid	Tyrosine Metabolism	62564	LC/MS Neg	100020421	1846	252.08774						0.7493	0.9394	1.1565	1	1.0104	0.9788	0.2151	0.8954	0.9045	1.2293	0.8372	0.8224	0.4177	0.7568	0.7997	0.5118	1.0505	1.5183	0.2151	0.9831	1.2489	1.2514	1.3956	0.9257	0.6185	1.4767	4.064	1.8957	0.4986	0.8705	1.0865	2.4351	1.7785	1.1405	1.0423	1.1377
1-carboxyethylvaline	Amino Acid	Leucine, Isoleucine and Valine Metabolism	62562	LC/MS Neg	100020423	2008	188.09283						0.8012	0.934	0.9558	0.9005	0.9369	0.9918	0.3753	0.7768	1.0082	1.1329	0.7439	0.8549	0.4408	0.7066	0.5519	0.6008	0.9305	1.4297	0.4339	1.2361	1.4721	1.2503	1.4895	1.0659	0.6631	1.7106	3.6102	2.1251	0.6705	1.0675	1.1207	2.9443	1.9864	1.2954	1.1156	1.3626
1-dihomo-linolenylglycerol (20:3)	Lipid	Monoacylglycerol	48341	LC/MS Neg	100006121	6400	305.24858						0.2912	0.5836	0.5297	0.891	0.3039	1.2324	1.2592	0.7893	0.4881	1.4261	1.7177	1.6227	2.3839	1.0023	1.5366	0.3282	0.7161	1.1463	0.3089	0.4971	0.6867	1.0583	0.8192	1.265	0.8449	0.7733	0.9977	3.2505	2.2087	0.8829	1.7533	2.7497	1.755	0.8851	1.9438	1.3232
1-dihomo-linoleoylglycerol (20:2)	Lipid	Monoacylglycerol	35103	LC/MS Neg	100001483	6800	307.26423			21403143			0.401	0.5866	0.8871	0.5497	0.458	1.4016	1.045	0.4618	0.3377	0.9915	1.2576	1.2282	1.9663	0.6898	0.9747	0.4391	0.4864	1.436	0.3128	0.7457	1.0717	0.4083	1.0085	1.6283	1.3901	1.1085	1.0842	2.4543	1.3334	0.9855	1.1093	1.8059	0.963	0.8485	1.3759	1.3475
1-docosahexaenoylglycerol (22:6)	Lipid	Monoacylglycerol	35153	LC/MS Neg	100001481	6150	309.22236			10477810		HMDB11587	0.3488	0.8064	0.8497	0.6747	0.3749	1.6806	0.9614	0.5731	0.2837	0.9908	1.3092	1.2288	1.9774	0.7554	1.073	0.5411	0.438	1.7179	0.5068	0.8839	1.0032	0.5657	1.0636	1.7691	0.9968	1.1894	1.0084	1.9043	1.3011	1.1689	1.197	1.5244	0.9932	0.8407	1.4882	1.4834
1-eicosapentaenoylglycerol (20:5)*	Lipid	Monoacylglycerol	53220	LC/MS Neg	100009403	6088	301.21728			24765798		HMDB11580	0.1867	0.6333	0.6532	0.6025	0.1668	1.5381	0.5965	0.4854	0.1535	0.5683	1.4172	1.1413	1.589	0.4962	0.7776	0.274	0.285	1.3715	0.34	0.6135	1.0413	0.5351	0.9805	1.9109	1.0195	1.0778	1.0204	2.1972	1.6384	1.4076	1.1358	1.6615	1.0747	0.8976	1.597	1.7302
1-heptadecenoylglycerol (17:1)*	Lipid	Monoacylglycerol	62449	LC/MS Neg	100020769	6390	267.23293			58191491			0.3678	0.5589	0.451	0.7159	0.4398	1.1818	1.2713	0.6301	0.4395	1.2646	1.8067	1.4567	2.0492	0.9749	1.4986	0.3585	0.4775	1.6203	0.2659	0.5168	0.902	0.7236	0.9678	1.4694	0.725	0.7786	1.0642	2.688	1.6974	0.9567	1.5166	1.8933	1.3563	1.0251	1.4319	1.1782
1-linolenoyl-GPC (18:3)*	Lipid	Lysophospholipid	45951	LC/MS Neg	100005350	5724	592.3256					HMDB10388	0.5135	0.6656	1.009	0.5635	0.8857	1.2925	1.1733	0.2408	0.2408	1.1747	0.6078	0.9048	1.3775	0.9584	1.2998	0.2651	0.2703	2.3272	1.0088	0.2408	0.2408	0.6793	0.3054	1.4028	0.5901	1	1.8248	1.0401	0.7816	0.8094	0.5607	1.3199	1.0427	1.1812	1.0426	1.2152
1-linolenoylglycerol (18:3)	Lipid	Monoacylglycerol	34393	LC/MS Neg	100001435	6214	277.21728	124151-74-2	53480978	21403134		HMDB11569	0.2291	0.6656	0.668	0.6679	0.2507	1.4956	0.9373	0.5209	0.2184	0.8601	1.418	1.3475	2.0665	0.6935	0.9052	0.347	0.3603	1.3969	0.3459	0.6548	1.0618	0.5499	0.8423	1.8063	1.163	1.0746	1.1089	2.3897	1.6457	1.1711	1.2022	1.8265	1.1782	0.9382	1.6337	1.7361
1-linoleoyl-GPC (18:2)	Lipid	Lysophospholipid	34419	LC/MS Pos Late	100001395	1465	520.33977		11988421	10160888	C04100	HMDB10386	0.4265	0.8079	1.1582	2.7285	0.921	1.6715	0.856	0.7609	0.6882	1.1438	1.7741	0.991	1.1004	0.7605	0.6016	0.6197	0.6771	1.5545	1.7176	2.3291	1.3282	4.4369	1.1631	0.9111	0.9675	1.0672	1.5931	0.9841	0.8648	1.2501	0.6968	0.6964	1.009	1.1486	0.8732	1.3788
1-linoleoyl-GPE (18:2)*	Lipid	Lysophospholipid	36600	LC/MS Pos Late	100001570	1482	478.29282		52925130	21403170		HMDB11507	0.8652	0.9151	1.5598	1.1343	1.4836	0.8468	1.2417	0.9755	1.0738	1.5872	0.7983	0.8589	1.7198	1.0245	0.8851	0.8922	0.9651	1.2956	0.692	0.9394	1.088	0.8878	0.9252	1.0484	1.3767	0.9755	1.3173	0.833	0.8869	0.8172	1.112	1.582	1.2371	2.2353	1.1033	0.8244
1-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	27447	LC/MS Neg	100001040	6477	279.23293	2277-28-3	5283469	4446589			0.41	0.8818	0.5894	0.561	0.4459	1.821	0.8774	0.4047	0.3496	0.8105	1.084	1.0126	1.6133	0.6656	0.8803	0.6208	0.3432	1.895	0.4432	0.9201	1.1931	0.4783	1.162	1.9441	1.2418	1.1603	1.4692	1.8837	1.2267	1.5816	0.9874	1.3821	0.8427	1.2669	1.1708	1.8532
1-margaroylglycerol (17:0)	Lipid	Monoacylglycerol	34391	LC/MS Neg	100001429	6571	269.24858	68002-72-2	107036	96316			0.4201	0.6167	0.901	0.6004	0.554	1.2999	1.2461	0.569	0.4911	1.5629	1.294	1.3397	2.3347	0.8815	1.3224	0.5903	0.5909	1.9237	0.4776	0.7361	0.9652	0.5412	0.9817	1.9001	1.0602	1.1195	0.8778	2.0208	1.3247	0.7407	1.2799	1.6111	1.0183	0.9559	1.4055	1.2709
1-methyl-4-imidazoleacetate	Amino Acid	Histidine Metabolism	32350	LC/MS Pos Early	100001208	2064	141.06586	2625-49-2	75810	68319	C05828	HMDB02820	0.6806	1.0312	0.4302	0.7828	1.5075	0.9398	0.4302	0.456	0.6386	0.5929	1.7857	0.7628	0.4302	0.7254	1.4299	1.1675	0.4302	0.9877	1.2055	0.6842	1.048	1.5496	1.0594	0.9212	1.4384	1.8853	0.8075	0.6316	0.5694	1.699	1.3871	1	0.8669	1.7299	1.4023	2.0675
1-methyladenine	Nucleotide	Purine Metabolism, Adenine containing	1527	LC/MS Pos Early	54	2133	150.07743	5142-22-3	78821	71157	C02216	HMDB11599	0.9434	1.0871	1.0063	1.078	0.8038	0.9937	0.5898	1.0158	1.0325	0.9458	0.5985	1.0108	0.991	1.4071	0.8133	0.6778	0.8044	1.2277	0.7133	0.5533	0.7904	0.2508	1.2839	1.1523	1.7142	1.6223	2.0854	0.8443	0.8163	1.1755	0.8593	2.6746	1.4827	4.4121	1.4613	0.8303
1-methylguanidine	Amino Acid	Guanidino and Acetamido Metabolism	48114	LC/MS Pos Early	100000715	2149	74.07127	22661-87-6	10111	28576	C02294	HMDB01522	0.7032	1.1456	0.6566	0.7822	0.909	0.8813	0.2099	0.8115	0.7068	0.5441	0.8063	0.7674	0.4797	0.7644	1.1407	0.9879	0.6502	1.0121	1.2687	0.8616	0.6168	1.2339	1.2746	1.2199	1.046	1.1816	1.2008	0.7436	1.1851	1.8027	1.2169	9.423	1.226	1.3029	1.3051	1.524
1-methylhistidine	Amino Acid	Histidine Metabolism	30460	LC/MS Pos Early	100001051	2755	170.09241	332-80-9	92105	83153	C01152	HMDB00001	0.9866	0.9666	0.6958	1.4928	1.9137	0.9367	1.6428	1.5845	0.3656	1.2614	0.9802	0.5191	1.0134	0.3967	1.494	1.2321	0.6778	1.7898	0.4307	0.7217	1.2186	0.9697	0.9541	1.2302	1.4157	1.4345	1.1083	1.0541	0.6664	1.4335	0.7529	0.8566	1.4877	0.6668	0.8507	1.3819
1-methylnicotinamide	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	27665	LC/MS Pos Early	55	1940	137.07094	1005-24-9	10129985	8305504	C02918	HMDB00699	1.5262	1.0366	1.1721	1.0863	0.9393	0.8672	1.0466	0.7389	1.5457	1.5688	1.2279	1.2904	0.3488	0.5437	0.8931	0.9814	0.538	0.36	0.6587	1.0179	1.0113	0.423	0.75	1.3469	0.6978	0.7437	1.0033	0.5009	0.9967	0.8963	1.3029	0.6322	1.0404	1.1414	1.7203	1.5697
1-myristoyl-2-arachidonoyl-GPC (14:0/20:4)*	Lipid	Phosphatidylcholine (PC)	53195	LC/MS Pos Late	100009139	1914	754.53813			24766559		HMDB07883	0.7044	1.0975	0.7888	0.927	0.7987	1.1485	0.9119	0.6009	0.6973	1.158	1.1206	0.9986	1.0974	0.8579	0.8051	0.7329	0.7476	0.5198	1.2066	0.7006	0.8332	1.0919	0.9144	1.203	1.5323	1.3283	1.2054	0.7823	1.2207	1.695	0.9001	1.0014	1.633	2.1047	1.5481	1.7936
1-myristoyl-2-palmitoyl-GPC (14:0/16:0)	Lipid	Phosphatidylcholine (PC)	19258	LC/MS Pos Late	100000672	2147	706.53813	69525-80-0	129657	114798		HMDB07869	0.8634	0.87	0.9811	1.0319	1.6507	0.8646	1.8067	0.9412	1.1858	2.6062	1.1764	0.8019	1.3377	1.1806	1.0423	0.8724	1.3199	1.2478	0.7955	0.7257	0.7849	0.8543	0.9764	0.6715	1.466	1.1001	1.326	0.8796	0.8544	0.7856	1.0318	1.5292	1.1343	1.0189	0.9292	0.9186
1-myristoylglycerol (14:0)	Lipid	Monoacylglycerol	35625	LC/MS Neg	100001618	6353.3	227.20163	75685-84-6	79050	71382	C01885	HMDB11561	0.2643	0.6212	0.7461	0.6638	0.4294	1.3729	1.2999	0.5546	0.2814	1.3761	1.715	1.3681	2.0863	0.8321	1.2058	0.4981	0.3661	1.5267	0.332	0.6356	1.0085	0.4365	0.7469	1.7171	1.3693	1.1185	0.9915	1.9525	1.3792	0.9097	1.1078	1.5476	0.9821	0.9783	1.4801	1.4165
1-oleoyl-2-arachidonoyl-GPE (18:1/20:4)*	Lipid	Phosphatidylethanolamine (PE)	55041	LC/MS Pos Late	100009219	2200	766.53813			24768534		HMDB09069	0.7351	1.0032	1.3099	0.9322	1.2358	0.9968	1.1388	0.9077	0.8611	1.1935	1.0313	0.9123	1.0934	0.9904	0.8463	0.7926	0.9029	0.9735	0.9647	0.8794	1.0709	1.0062	0.9228	0.9728	1.2773	1.2095	1.0419	0.9834	0.964	1.0785	0.8683	1.1311	1.169	1.561	1.2348	1.1292
1-oleoyl-2-arachidonoyl-GPI (18:1/20:4)*	Lipid	Phosphatidylinositol (PI)	54994	LC/MS Pos Late	100010951	2568	902.57531					HMDB09844	0.8025	0.9273	1.0395	1.2457	1.2015	1.0053	1.1219	0.7423	0.7761	0.9088	1.3709	1.2034	1.0755	0.7346	0.9991	0.6489	0.8899	0.9331	0.5984	0.7357	1.1875	0.8572	0.8739	1.2295	1.0448	1.2995	1.0748	0.8755	0.9635	0.7615	1.0205	0.7983	1.0903	1.0026	1.3696	1.0009
1-oleoyl-2-docosahexaenoyl-GPC (18:1/22:6)*	Lipid	Phosphatidylcholine (PC)	52697	LC/MS Pos Late	100009130	2011	832.58509			24766785		HMDB08123	1.009	0.915	1.0029	0.9284	1.0411	0.9934	1.2899	0.9341	0.996	1.2245	1.0453	1.0692	1.1961	1.1111	1.0116	0.9846	1.0624	0.9891	0.9129	0.9968	1.1219	1.0721	0.9251	0.9845	0.9799	1.0469	1.0038	1.0958	0.9528	0.9971	1.077	0.9514	0.925	0.9707	1.0483	0.9188
1-oleoyl-2-docosahexaenoyl-GPE (18:1/22:6)*	Lipid	Phosphatidylethanolamine (PE)	53209	LC/MS Pos Late	100009220	2119	790.53813			24768542			1.069	0.9341	1.0158	1.0338	1.302	0.8486	1.3297	0.9402	1.091	1.3628	1.0527	1.0147	1.278	1.1248	0.9643	0.9033	1.0015	0.9343	0.7143	0.9101	0.8857	0.838	0.8182	0.902	1.158	1.0279	0.9957	1.1583	0.9396	0.7336	1.0418	1.0439	0.8848	0.9985	1.1077	0.9138
1-oleoyl-2-linoleoyl-GPC (18:1/18:2)*	Lipid	Phosphatidylcholine (PC)	52453	LC/MS Pos Late	100008981	2165	784.58509						0.617	1.1258	0.9998	1.0193	0.8077	1.3583	1.0254	0.713	0.7073	0.9633	0.928	1.0037	0.8884	0.8193	0.6136	0.6977	0.8172	0.6839	1.1051	0.9477	1.04	1.5352	1.0868	1.2372	0.7535	1.0002	1.133	0.7116	1.0873	1.5211	0.7869	0.7096	1.2873	1.4501	1.4314	1.2434
1-oleoyl-GPC (18:1)	Lipid	Lysophospholipid	48258	LC/MS Pos Late	100001272	1540	522.35542	19420-56-5	16081932	17240641		HMDB02815	0.5271	0.8498	1.3491	1.09	1.3283	1.1696	0.9017	0.9285	0.7639	1.4472	0.7868	0.9045	0.9649	0.8896	0.7322	0.7482	0.9608	1.978	1.2794	1.2715	1.1904	1.5702	1.1515	1.0534	1.0365	0.9849	1.6468	1.0151	0.8344	1.1954	0.9373	0.9553	1.092	1.2165	0.9648	0.9827
1-oleoyl-GPE (18:1)	Lipid	Lysophospholipid	35628	LC/MS Pos Late	100001569	1554	480.30847	89576-29-4	9547071	7826021		HMDB11506	0.8309	0.9949	1.5027	0.9076	1.41	0.7569	1.026	1.0193	0.9554	1.2517	0.6662	0.7154	1.5713	1.097	0.8847	0.8622	1.0276	1.3195	0.7107	0.8998	1.0051	0.9307	1.0948	0.9899	1.0307	0.8205	1.1503	0.8411	0.7865	0.9396	1.0935	1.4897	1.3418	2.2192	1.0246	0.6882
1-oleoyl-GPI (18:1)	Lipid	Lysophospholipid	36602	LC/MS Neg	100001777	5599	597.30453						0.5602	1.6176	1.2096	0.7168	0.7346	1.0006	0.4577	0.5295	0.4242	0.4244	0.2122	1.1525	0.5558	1.0258	1.2405	0.24	0.4228	2.1013	1.3306	0.5721	0.376	1.628	1.2171	2.1008	0.1656	0.8139	1.4321	1.2194	1.4195	2.819	1.4845	0.9994	0.9011	0.846	1.7075	2.1101
1-oleoyl-GPS (18:1)	Lipid	Lysophospholipid	19260	LC/MS Polar	100000630	1279	522.28374	326589-90-6	9547099	7826049		HMDB61694	0.7624	1.5258	1.7303	0.4662	1.4084	0.902	1.1054	1.3003	0.6793	0.8569	0.4117	0.2831	0.4532	0.8037	0.6523	1.2188	0.7662	2.4039	0.5401	1.3468	0.678	1.0594	1.5922	1.4184	1.0087	0.947	1.9362	0.8469	0.7736	1.0274	1.2001	1.5553	0.9913	1.6953	0.7619	1.0139
1-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	21184	LC/MS Neg	100000924	6650	281.24858	111-03-5	5283468	4446588		HMDB11567	0.2984	0.5475	0.7565	0.5792	0.338	1.2052	1.1715	0.544	0.4538	1.2568	1.1346	1.5334	2.4774	0.9832	1.1121	0.3923	0.5983	1.435	0.2983	0.6367	0.8176	0.4794	0.8347	1.461	1.0174	0.8727	1.0168	2.7526	1.621	0.7956	1.4041	2.0623	1.2114	0.8196	1.6344	1.2126
1-omega-arachidonoyl-GPE (20:4n3)*	Lipid	Lysophospholipid	53204	LC/MS Pos Late	100009370	1430	502.29282						0.5416	0.9838	1.5433	1.164	1.0996	1.1405	0.8561	0.9654	0.8538	1.5631	0.7509	0.9426	1.2376	0.9256	0.7473	0.9673	1.0431	1.3035	0.8091	0.8045	0.9026	0.7968	1.5288	1.0162	1.354	1.185	1.2943	0.6746	0.7412	0.8023	0.7298	1.289	1.4489	1.4851	1.1155	1.3507
1-palmitoleoyl-2-linolenoyl-GPC (16:1/18:3)*	Lipid	Phosphatidylcholine (PC)	53180	LC/MS Pos Late	100009345	1850	754.53813			24766677		HMDB08008	0.5599	2.2111	1.3088	0.5599	0.5707	1.0148	0.9127	0.5599	1.1101	0.5599	0.6945	0.5599	0.9852	0.5599	0.5599	1.0622	0.7618	0.5599	1.0696	0.5647	1.3536	0.5599	0.773	0.7083	0.8051	1.7819	0.8469	1.2554	0.9812	1.3835	1.0877	0.6573	1.1125	1.7263	1.2086	0.9491
1-palmitoleoyl-GPC (16:1)*	Lipid	Lysophospholipid	33230	LC/MS Pos Late	100001511	1450	494.32412		24779461	21403152		HMDB10383	0.4863	0.8439	1.1601	1.1541	1.5402	0.7013	1.2438	0.7476	0.9787	1.6034	0.9407	0.9894	0.8332	0.9193	1.0207	0.9267	1.0498	2.0506	1.0955	1.0945	0.9409	1.0106	0.6858	0.672	1.1328	0.9869	1.2999	1.1594	0.9121	1.0329	1.0491	0.8817	1.0959	0.9757	1.1034	0.9187
1-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	52431	LC/MS Neg	100008952	6094	253.21727					HMDB11565	0.2338	0.6176	0.6071	0.6407	0.2991	1.4057	1.0871	0.4785	0.253	1.0184	1.3477	1.2851	2.0669	0.693	0.9816	0.472	0.355	1.4626	0.3113	0.7416	0.977	0.4931	0.7751	1.6777	1.1508	1.1146	0.9431	2.1557	1.4624	1.0634	1.175	1.6807	1.0616	0.9646	1.3785	1.5774
1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6)	Lipid	Phosphatidylcholine (PC)	52462	LC/MS Pos Late	100008914	2091	782.56944	35418-58-7	10747814	8923140		HMDB07982	0.64	0.8878	0.8982	1.1625	0.9266	1.101	0.9582	0.7044	0.7983	1.0188	1.1244	0.9946	1.147	1.0054	0.8398	0.7624	0.7206	0.7516	1.1968	0.8772	0.933	1.4194	0.919	1.0443	1.1206	1.3367	1.0514	0.693	1.0304	1.0368	0.8543	0.9826	1.1692	1.4289	1.3045	1.2221
1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)*	Lipid	Phosphatidylethanolamine (PE)	52464	LC/MS Pos Late	100008990	2198	740.52248		9546800	7825750		HMDB05323	0.688	0.9605	1.1109	1.0321	0.9555	1.1285	0.7458	0.8924	0.6741	0.8882	1.1093	0.8733	0.9212	0.9697	0.814	0.8713	0.8982	0.9294	1.0483	0.7644	1.1304	1.0574	0.8715	1.227	1.3342	1.3231	1.0975	0.7408	1.1667	1.232	0.7882	1.0303	1.4464	1.7125	1.5391	1.3567
1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)*	Lipid	Phosphatidylinositol (PI)	52467	LC/MS Pos Late	100008993	2567	876.55966			24767674		HMDB09789	1.051	0.6379	1.041	1.2013	1.4696	0.9177	1.4484	0.9931	1.0627	1.5442	1.3837	1.6361	1.0506	1.0804	1.0783	0.8206	0.9725	0.9493	0.8288	0.7983	0.9851	0.89	0.7245	0.797	1.169	1.0069	1.0375	0.9904	0.9302	0.8546	1.0943	0.988	1.1571	0.8373	1.2232	0.9218
1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6)	Lipid	Phosphatidylcholine (PC)	52610	LC/MS Pos Late	100008915	2023	806.56944	59403-54-2	6441886	4946007		HMDB07991	0.8696	0.8729	0.8462	1.0299	1.0274	0.8662	1.1303	0.917	1.0799	1.138	1.18	1.0611	1.1448	1.0727	1.0545	0.8492	0.926	0.8387	0.8834	0.8398	0.7995	0.9602	0.8346	0.9144	1.0978	1.1183	0.9357	0.9374	1.001	0.843	1.0149	1.0947	1.0096	1.0636	1.1448	0.999
1-palmitoyl-2-docosahexaenoyl-GPE (16:0/22:6)*	Lipid	Phosphatidylethanolamine (PE)	52465	LC/MS Pos Late	100008991	2119	764.52248		9546799	7825749		HMDB05324	1.0022	0.9565	0.9012	1.1648	1.2124	0.8166	1.1239	0.8672	1.1031	1.3875	1.1686	1.0766	1.1868	1.0532	0.9151	0.8734	0.9376	0.8426	0.7675	0.7488	0.8018	0.8214	0.7432	0.9098	1.4112	1.2662	1.0951	0.9978	1.0039	0.7678	0.8853	1.1213	0.9783	1.1759	1.1775	1.0539
1-palmitoyl-2-linoleoyl-GPC (16:0/18:2)	Lipid	Phosphatidylcholine (PC)	42446	LC/MS Pos Late	1537	2160	758.56944	40811-94-7	5287971	4450224		HMDB07973	0.6121	1.121	0.9858	1.1894	0.8162	1.2183	0.9711	0.7247	0.7332	1.0618	1.0296	0.9552	0.9411	0.8597	0.7339	0.6877	0.8646	0.7438	1.2603	0.9055	0.9042	1.6083	1.1467	1.1681	1.0142	1.0931	1.1611	0.7051	1.1794	1.3752	0.7989	0.884	1.5694	1.7435	1.5809	1.4
1-palmitoyl-2-linoleoyl-GPE (16:0/18:2)	Lipid	Phosphatidylethanolamine (PE)	42449	LC/MS Pos Late	100001870	2275	716.52248		9546747	7825697		HMDB05322	0.6346	1.2377	1.1162	0.8189	0.8203	1.2963	0.9084	1.0381	0.7337	1.1678	0.8805	0.9936	0.9798	1.0056	0.7419	0.6959	0.9944	0.9415	0.955	0.9425	0.9481	1.182	1.2648	1.0595	1.2149	1.3694	1.3969	0.8439	0.9833	1.031	0.703	1.2337	1.4474	1.7187	1.2278	1.253
1-palmitoyl-2-oleoyl-GPC (16:0/18:1)	Lipid	Phosphatidylcholine (PC)	52461	LC/MS Pos Late	1539	2358	760.58509	26853-31-6;26853-31-6	6436017	4940699		HMDB07972	0.7321	0.9385	1.0623	0.932	1.0863	1.006	1.0424	0.8541	0.9282	1.2707	0.9796	0.994	1.0683	1.01	0.8324	0.7312	1.0694	1.0578	0.9627	0.8987	0.8914	1.0593	1.0727	0.9866	0.994	1.1544	1.2283	0.8139	0.9623	0.9412	0.9	1.156	1.347	1.3786	1.3888	1.015
1-palmitoyl-2-oleoyl-GPE (16:0/18:1)	Lipid	Phosphatidylethanolamine (PE)	19263	LC/MS Pos Late	1526	2509	718.53813	26662-94-2	5283496	4446615		HMDB05320	0.7156	1.1062	1.0842	0.7568	1.1281	1.0005	1.1903	0.9805	0.777	1.4232	0.8898	0.8336	1.1995	0.826	0.7075	0.6396	1.1405	1.0958	0.8765	0.9129	0.8396	1.0968	1.1947	0.9514	1.0235	1.1823	1.632	0.7629	0.8903	0.9912	0.86	1.3487	1.4319	1.7988	1.1298	0.9995
1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)*	Lipid	Phosphatidylcholine (PC)	52470	LC/MS Pos Late	100008984	2160	732.55378					HMDB07969	0.7893	1.0181	0.9989	0.8596	1.2543	0.9351	1.4687	0.8941	0.995	1.7698	1.0071	0.8924	1.1109	1.0484	0.8283	0.7575	1.1426	0.9377	0.9883	0.7921	0.8234	0.9503	1.0176	0.8348	1.1471	1.0511	1.2699	0.8854	0.955	1.0011	0.9239	1.238	1.3305	1.3994	1.2178	1.0709
1-palmitoyl-2-stearoyl-GPC (16:0/18:0)	Lipid	Phosphatidylcholine (PC)	52616	LC/MS Pos Late	100008921	2653	762.60074	59403-51-9		24766643		HMDB07970	0.6371	0.7404	0.9228	0.9034	1.3401	0.8966	1.4627	0.9859	0.9959	1.4845	1.0041	0.5889	1.0436	0.8559	1.0246	0.6574	1.3391	2.1177	1.2219	1.0587	0.7597	1.8523	1.8178	0.9358	0.9782	0.7167	1.2884	0.8632	0.7442	1.2347	1.0238	1.6465	1.4811	1.2095	0.9306	0.7954
1-palmitoyl-GPC (16:0)	Lipid	Lysophospholipid	33955	LC/MS Pos Late	100001263	1525	496.33977	17364-16-8	86554	78064		HMDB10382	0.517	0.8861	1.1411	0.9989	1.3347	0.9142	0.8097	0.9635	0.7721	1.0011	0.6451	0.7497	0.896	0.9806	0.8801	0.7068	0.8449	1.8954	1.5315	1.0459	0.7647	1.528	1.2948	0.9621	1.1072	1.092	1.7908	0.8452	0.8775	1.1609	1.0063	1.0886	1.0854	1.1837	1.0684	1.1569
1-palmitoyl-GPE (16:0)	Lipid	Lysophospholipid	35631	LC/MS Pos Late	100001567	1544	454.29282	53862-35-4	9547069	7826019		HMDB11503	0.7254	0.9948	1.2391	1.1384	1.4464	0.705	1.0052	1.1382	0.9252	1.421	0.8201	0.7304	1.6053	1.0252	0.9575	0.82	0.965	1.3428	0.8816	0.759	0.9278	0.9851	1.126	1.0482	1.5197	1.1149	1.3774	0.806	0.8823	0.9769	0.9785	1.5531	1.4753	2.2878	1.1433	0.9305
1-palmitoyl-GPG (16:0)*	Lipid	Lysophospholipid	45970	LC/MS Neg	100005717	5570	483.27284		3300276	2548639			0.8568	0.9423	1.6461	0.4459	1.6028	0.7769	1.4391	0.6249	1.3318	1.2906	0.4459	0.5862	2.5159	1.2427	1.4884	0.7226	0.4459	3.2313	0.8432	0.4677	0.4459	0.4459	1.1832	1.3079	0.4459	0.4459	1	0.5277	0.4459	0.4459	0.907	1.7794	0.7839	2.7635	0.6827	0.4459
1-palmitoyl-GPI (16:0)	Lipid	Lysophospholipid	35305	LC/MS Neg	100001655	5564	571.28888					HMDB61695	0.6427	1.3299	1.0002	0.6947	1.5943	0.851	0.7083	0.5621	0.7247	1.0713	0.3112	0.8063	0.7142	0.878	1.5139	0.2794	0.461	2.1331	1.0932	0.6066	0.2331	1.0287	1.0399	1.853	0.4895	0.9059	1.2716	1.451	1.2711	2.1601	1.5401	1.7738	0.9961	0.9998	1.2305	1.7569
1-palmitoyl-GPS (16:0)*	Lipid	Lysophospholipid	46130	LC/MS Pos Late	100005805	1551	498.28265		9547100	7826050			0.5554	1.4174	1.3884	0.992	1.6146	0.7652	0.8681	1.3104	0.7532	1.901	0.8676	0.5247	0.7292	1.0136	1.008	0.8522	0.8596	1.8273	0.5044	0.608	0.6321	0.9569	1.0584	1.1634	1.5635	1.242	2.0018	0.6883	1.1402	0.779	1.3154	1.6803	1.0598	1.1221	0.9432	0.8336
1-palmitoylglycerol (16:0)	Lipid	Monoacylglycerol	21127	LC/MS Neg	100000827	6550	255.23293	542-44-9	14900	14201		HMDB31074	0.4737	0.6962	0.8869	0.6542	0.534	1.3388	1.1983	0.6511	0.6791	1.5034	1.3089	1.3049	1.9739	0.8526	1.3745	0.5332	0.622	1.6367	0.4208	0.6166	0.963	0.7547	0.838	1.6577	1.037	1.1108	0.8802	1.7683	1.2396	0.8797	1.138	1.4657	1.1723	0.9023	1.4167	1.2513
1-pentadecanoylglycerol (15:0)	Lipid	Monoacylglycerol	47898	LC/MS Neg	100001431	6200	241.21728	104140-07-0	190750	165667			0.3863	0.7102	0.6355	0.58	0.5661	1.3377	1.0027	0.452	0.3479	1.0733	1.3125	0.9973	1.487	0.7202	1.1245	0.6936	0.3337	1.7607	0.395	0.7692	1.0598	0.383	0.8352	1.7719	1.2091	1.0849	1.0187	1.3627	0.9542	1.0334	0.8892	1.1202	0.7439	1.0058	1.1417	1.4237
1-stearoyl-2-arachidonoyl-GPC (18:0/20:4)	Lipid	Phosphatidylcholine (PC)	42450	LC/MS Pos Late	100001869	2300	810.60074	35418-59-8	16219824	17347139		HMDB08048	0.6182	0.5611	0.9855	4.297	1.1268	2.4393	1.031	0.6108	0.8648	1.065	1.5629	0.9164	1.7473	0.9681	0.8075	0.5593	0.8194	0.9164	2.0283	2.5471	1.1431	8.4911	1.5191	0.6891	0.7019	1.0106	1.2787	1.1138	1.1071	1.2669	0.7185	0.9894	0.7534	0.7397	0.9766	1.2794
1-stearoyl-2-arachidonoyl-GPE (18:0/20:4)	Lipid	Phosphatidylethanolamine (PE)	52447	LC/MS Pos Late	100008977	2424	768.55378		5289133	4451158		HMDB09003	0.7348	0.7792	1.119	0.8539	1.0065	1.0917	0.8835	0.9298	0.8782	0.9645	0.8781	0.8461	1.3266	1.0781	0.8451	0.77	1.007	1.0566	0.8796	0.821	0.9935	1.316	1.0544	1.0408	1.0591	1.1159	1.1766	0.73	0.9114	0.9249	0.8332	1.0265	1.1544	1.4552	1.3352	1.0372
1-stearoyl-2-arachidonoyl-GPI (18:0/20:4)	Lipid	Phosphatidylinositol (PI)	52449	LC/MS Pos Late	100000616	3000	904.59096	383907-33-3		21403055		HMDB09815	0.9835	0.7294	0.865	1.1293	1.3329	0.8398	1.3238	1.0165	1.4266	1.0324	1.2397	1.0919	1.5817	1.3905	1.1365	1.2473	1.0573	1.1395	0.9797	1.1506	0.76	0.9453	0.7326	0.8828	1.2353	1.3728	1.0653	0.928	0.7504	0.4247	0.9702	0.9437	0.7267	0.5848	0.917	0.7826
1-stearoyl-2-arachidonoyl-GPS (18:0/20:4)	Lipid	Phosphatidylserine (PS)	52235	LC/MS Pos Late	100001872	2565	812.54361					HMDB12383	0.4364	0.4737	1.0073	0.9718	1.1586	1.2185	1.1741	0.8953	0.4364	1.6389	0.8419	0.7334	1.0866	0.7662	0.6719	0.7965	1.2251	1.3109	0.7156	1.2365	1.1098	1.1213	0.4364	1	1.0667	0.8035	1.0958	0.6192	0.4364	0.5275	0.717	1.3789	1.7627	1.3491	0.6911	0.7862
1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6)	Lipid	Phosphatidylcholine (PC)	52611	LC/MS Pos Late	100008916	2197	834.60128	59403-52-0				HMDB08057	0.9066	0.8745	0.7696	0.9105	0.8825	1.134	0.8399	0.8682	0.9848	0.7771	1.0853	1.1713	1.3442	1.1738	1.3254	0.9548	0.8856	0.9805	0.9903	1.0015	0.9339	1.5024	1.1099	1.0105	1.067	1.4392	1.1284	0.749	0.9846	1.349	1.0099	0.9269	0.9985	1.3478	1.4634	1.2973
1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)*	Lipid	Phosphatidylethanolamine (PE)	52466	LC/MS Pos Late	100008992	2317	792.55378		9546798	7825748		HMDB05334	1.1747	0.8705	0.9567	0.9985	0.9833	0.9016	1.0631	0.974	1.1944	0.947	1.0361	1.0904	1.5045	1.2124	1.132	0.8891	1.011	0.9192	0.7399	0.9124	0.7394	1.0265	0.7427	0.9063	1.0599	1.121	1.0812	0.9934	0.9473	0.8234	0.9675	1.0197	1.0015	1.0572	1.3479	1.0392
1-stearoyl-2-linoleoyl-GPE (18:0/18:2)*	Lipid	Phosphatidylethanolamine (PE)	52446	LC/MS Pos Late	100008976	2522	744.55378		9546749	7825699		HMDB08994	0.5416	1.0046	1.0615	0.9219	0.7613	1.1631	0.5416	1.0176	0.7216	0.5416	0.7431	1.0789	1.1518	0.9207	0.9195	0.5968	1.343	0.8366	0.9214	0.773	0.9954	1.538	1.1579	0.991	0.8601	0.99	1.2633	0.6775	1.2452	1.0323	0.798	1.1383	1.5539	1.6785	1.5568	1.0364
1-stearoyl-2-oleoyl-GPC (18:0/18:1)	Lipid	Phosphatidylcholine (PC)	52438	LC/MS Pos Late	100008904	2644	788.61639	56421-10-4		24766704		HMDB08038	0.66	0.9421	0.8571	1.019	1.1253	1.1146	1.2614	0.7481	0.896	1.5892	0.9959	0.9096	1.0913	0.9341	0.7875	0.6488	1.0041	0.9523	0.9411	0.9125	0.8795	1.4772	1.0641	0.9002	1.1311	1.3297	1.179	0.7578	0.9804	1.036	0.8386	1.0635	1.2016	1.6081	1.4127	1.0964
1-stearoyl-2-oleoyl-GPE (18:0/18:1)	Lipid	Phosphatidylethanolamine (PE)	42448	LC/MS Pos Late	100001856	2858	746.56944					HMDB08993	0.775	1.0587	1.0282	0.8264	1.1586	0.9936	1.262	0.9403	0.9361	1.7388	0.863	0.6598	1.1376	0.9493	0.7474	0.6002	1.1387	1.113	0.7322	0.864	0.7456	1.0964	1.0194	0.8361	1.2031	1.0681	1.332	0.7998	0.8818	0.8442	0.8059	1.4018	1.0901	1.464	1.238	1.0064
1-stearoyl-2-oleoyl-GPG (18:0/18:1)	Lipid	Phosphatidylglycerol (PG)	52623	LC/MS Polar	100001866	717	775.54946	322647-48-3					0.3752	0.8967	1.4901	1.535	1.3342	0.9598	0.843	0.8726	0.9144	2.1169	1.2737	0.6847	1.2154	0.7961	0.9623	0.6547	0.9499	0.3752	0.6012	1.0031	1.2212	0.6917	0.3752	1.4908	2.3629	1.6959	1.1731	0.9225	0.7936	1.1898	1.0879	0.5712	2.6323	2.0704	1.9447	0.9969
1-stearoyl-GPC (18:0)	Lipid	Lysophospholipid	33961	LC/MS Pos Late	100001271	1606	524.37107	19420-57-6	497299	435389		HMDB10384	0.5445	0.8643	0.9914	2.5753	0.8667	1.766	0.6415	1.1063	0.7484	0.5585	0.9601	0.7859	1.0687	0.9293	1.0811	0.7517	0.839	2.3518	2.3709	2.4838	1.0796	5.3055	2.0585	1.0363	0.756	0.9969	1.8644	0.8654	0.9052	1.7438	0.9584	0.9917	1.0135	1.0229	1.0031	1.4217
1-stearoyl-GPE (18:0)	Lipid	Lysophospholipid	42398	LC/MS Pos Late	100001461	1626	482.32412	69747-55-3	9547068	7826018		HMDB11130	0.8615	0.9452	1.2439	0.9551	1.0372	0.7832	0.905	1.2036	0.8692	0.8821	0.6186	0.6899	1.867	1.184	1.1783	0.8045	1.0863	1.5275	0.8975	0.8366	0.9117	1.1991	1.3427	1.0589	1.0529	1.0124	1.485	0.7208	0.7622	0.947	0.9876	1.4573	1.5266	2.0945	1.1884	0.8452
1-stearoyl-GPI (18:0)	Lipid	Lysophospholipid	19324	LC/MS Polar	100000656	1305	599.32018	796963-93-4		21403067		HMDB61696	1.2338	0.5967	0.6412	0.8779	0.9949	0.3995	0.97	0.9394	1.2978	0.732	0.5927	0.9067	0.7359	1.3902	1.0294	1.9762	0.8477	2.1322	1.1633	2.0189	0.9342	1.4346	1.8091	1.3198	1.0097	1.298	1.5938	0.8398	1.0051	2.0309	1.202	0.7983	0.7894	0.9386	1.1877	0.628
10-heptadecenoate (17:1n7)	Lipid	Long Chain Monounsaturated Fatty Acid	33971	LC/MS Neg	100001278	5555	267.23295	29743-97-3	5312435	4471860		HMDB60038	0.7845	0.7293	0.9775	0.7575	0.7335	1.0316	1.1141	0.7062	0.8128	1.6895	1.3326	1.2454	1.99	1.0685	1.3191	0.8012	0.6964	1.6024	0.6031	0.603	0.7575	0.4972	0.7961	1.9687	1.205	1.2244	1.0046	1.2518	0.9087	0.6586	0.9456	1.7109	1.1024	0.9954	1.4442	1.215
10-nonadecenoate (19:1n9)	Lipid	Long Chain Monounsaturated Fatty Acid	33972	LC/MS Neg	100001277	5780	295.26425	73033-09-7	5312513	4471938		HMDB13622	0.8894	0.7439	1.0222	0.7712	0.7919	1.1676	1.0919	0.718	0.809	1.6883	1.0557	1.3205	2.072	1.1199	1.372	0.6741	0.7728	1.7447	0.6558	0.5799	0.579	0.5327	0.8171	1.9099	0.9707	1.2092	1.0175	1.2382	0.8909	0.5674	0.9687	1.7778	1.0856	0.9825	1.4173	1.1407
12,13-DiHOME	Lipid	Fatty Acid, Dihydroxy	38395	LC/MS Neg	62	5137	313.23843	263399-35-5	10236635	8412123	C14829	HMDB04705	0.6928	0.8992	0.6899	1.0281	0.5531	1.3894	0.7548	0.9464	0.6977	1.0374	1.7492	0.973	0.9697	0.8242	0.7067	0.8584	0.8441	0.8899	0.7648	1.0636	1.4085	0.9328	0.9764	1.5643	1.3787	1.5127	1.3784	1.4103	1.0879	1.3763	0.9882	1.0809	1.0988	1.1404	1.0118	1.2733
12-hydroxyoleate	Xenobiotics	Chemical	37464	LC/MS Neg	100002118	5285	297.24351	141-22-0	5282942	4446069	C08365	HMDB34297	0.6503	0.9922	0.9221	1.0078	0.4098	1.344	0.7562	0.9662	0.6386	0.5891	1.9497	1.0963	0.8831	0.7749	0.781	0.917	0.8833	0.9016	0.8455	1.1492	1.6441	0.8137	1.2116	1.5105	1.6796	1.4694	1.4529	1.3749	1.1356	1.3564	1.0333	0.7944	1.0265	0.9086	1.1346	1.2442
13-HODE + 9-HODE	Lipid	Fatty Acid, Monohydroxy	37752	LC/MS Neg	100002196	5275	295.22825		43013				0.7255	0.8961	1.017	0.9261	0.4274	0.7059	0.6728	0.6917	0.7469	0.983	2.1063	1.0872	0.9109	0.714	0.7357	1.0233	0.9382	1.1686	0.6339	1.1026	1.6724	0.6488	1.021	1.6828	1.774	1.3586	1.5171	1.3212	0.9538	1.2365	0.9316	0.8454	1.1626	1.0782	1.3708	1.3005
14-HDoHE/17-HDoHE	Lipid	Docosanoid	53034	LC/MS Neg	100009278	5296	343.22786						1.1045	0.8515	0.9532	1.1216	1.1969	1.0399	1.7746	1.1648	1.0409	2.0278	1.5691	1.0305	1.615	1.1478	1.0747	1.096	0.8811	1.3517	0.7686	0.8226	0.9608	0.6361	0.9695	1.1	1.4458	1.2296	0.8831	0.8283	0.6712	0.4549	0.8314	0.8507	0.8118	0.8191	0.8214	0.7946
18-methylnonadecanoate (i20:0)	Lipid	Fatty Acid, Branched	62781	LC/MS Neg	100019953	6170	311.29555		4383090	3584985			0.7524	0.8254	1.6226	0.6548	1.1385	1.042	0.7994	0.9051	0.8963	1.6462	0.6927	1.7769	2.036	0.9407	1.3824	0.2829	0.82	1.2462	0.7607	0.9466	0.7077	1.1408	0.5972	2.1584	0.9973	1.0895	0.2829	1.4528	1.0582	0.4863	0.8169	1.6994	1.4381	0.2829	1.404	1.0027
19,20-DiHDPA	Lipid	Fatty Acid, Dihydroxy	46286	LC/MS Neg	100002844	5212	361.23843		16061148	17220827		HMDB10214	0.7781	1.1551	0.9002	1.105	0.7631	0.9333	0.7876	0.8164	0.7112	0.8318	1.6874	1.105	1.1305	0.8395	0.8495	0.9982	0.7454	1.0018	0.9009	0.9963	1.1143	0.7507	1.0918	1.4131	1.3892	1.5639	1.08	0.9936	1.1132	1.305	0.8847	0.8057	1.3095	1.5386	1.2487	1.5619
2'-deoxyadenosine 3'-monophosphate	Nucleotide	Purine Metabolism, Adenine containing	40663	LC/MS Neg	100003420	1162	330.06089	102832-10-0	1467	1423			0.9175	0.9435	1.1473	0.9281	1.3796	0.6915	1.7538	1.4643	1.1209	1.4236	0.8667	0.5946	0.8536	1.0337	0.9796	0.7496	1.3765	1.2317	0.6117	0.7147	0.8283	0.5815	1.0684	0.7656	1.692	1.0204	1.3431	0.94	0.7282	0.64	1.0546	1.4107	1.3758	1.1113	1.6116	0.7993
2'-deoxyadenosine 5'-monophosphate	Nucleotide	Purine Metabolism, Adenine containing	46333	LC/MS Neg	100000485	1315	330.06089	653-63-4	12599	601	C00360	HMDB00905	1.1663	0.9005	1.5644	0.5067	2.3016	0.7638	3.1542	0.8604	2.4291	2.1485	1.5406	0.7192	0.7548	1.4289	0.8296	0.7717	1.8159	1.2963	0.879	0.3205	0.5194	0.48	0.3443	0.4567	1.7502	4.0679	5.2918	0.6786	0.3989	0.3205	0.5269	3.141	1.6004	3.8525	1.2391	1
2'-deoxycytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	15949	LC/MS Pos Early	100000125	2193	228.09789	951-77-9	13711	13117	C00881	HMDB00014	0.6851	0.7068	1.217	0.6851	0.6851	0.6851	0.6851	2.0192	0.6851	0.9142	0.6851	0.6851	0.6851	0.9103	0.6985	0.6851	0.6851	0.6851	0.6851	0.6851	0.723	0.6851	4.3672	0.6851	2.5404	0.6851	1.2902	1	0.7898	0.6851	0.6851	0.6851	2.6414	0.6851	2.1804	0.6851
2'-deoxycytidine 3'-monophosphate	Nucleotide	Pyrimidine Metabolism, Cytidine containing	40453	LC/MS Pos Early	100003421	919	308.06422	6220-63-9	3274948	2524260			0.8079	0.8904	1.1122	0.9961	1.3923	0.7617	1.6691	1.5241	1.064	1.3881	0.8975	0.6264	0.9104	1.0352	1.0039	0.6763	1.344	1.2606	0.4973	0.6884	0.9081	0.494	1.0508	0.7369	1.6741	0.9399	1.4806	0.9554	0.7039	0.5836	1.0189	1.3524	1.3264	1.0261	1.4942	0.6702
2'-deoxyguanosine	Nucleotide	Purine Metabolism, Guanine containing	1411	LC/MS Neg	348	1700	266.08948	961-07-9	187790	163230	C00330	HMDB00085	0.5891	0.8753	1.1663	1.1062	1.2256	0.9079	1.5693	1.7854	0.6862	1.3935	1.0033	0.579	0.9513	1.0363	0.9967	0.6576	1.1775	1.6826	0.408	0.7622	1.2325	0.5556	1.0981	0.8545	1.7975	0.9157	1.441	1.0981	0.6034	0.5244	0.7568	1.3008	1.1375	0.7989	1.188	0.5694
2'-deoxyguanosine 3'-monophosphate	Nucleotide	Purine Metabolism, Guanine containing	41916	LC/MS Pos Early	100003423	881	348.07036	102814-03-9	4480652	3678620			0.9478	0.955	1.2926	1.0184	1.5118	0.824	1.9334	1.4044	1.0129	1.5415	1.0576	0.6637	0.9366	1.1039	1.1383	0.892	1.169	1.4535	0.7647	0.8865	0.901	0.5779	1.0199	0.8662	1.8463	0.9691	0.9918	0.9333	0.7582	0.6239	1.0082	1.3974	1.3617	0.8973	1.5698	0.8054
2'-deoxyinosine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	15076	LC/MS Neg	100000135	1688	251.07857	890-38-0	65058	58569	C05512	HMDB00071	0.5714	0.9747	1.2001	1.1701	0.9886	0.8244	1.2653	1.6543	0.8299	1.2487	0.8109	0.7488	1.0114	0.9697	0.886	0.5255	1.3275	1.1423	0.3993	0.6905	1.0814	0.4693	1.0399	0.8242	1.6141	1.3186	2.1643	1.2301	0.6487	0.5895	0.7597	1.3697	1.4193	1.0903	1.4306	0.7179
2'-deoxyuridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	52602	LC/MS Neg	536	1586	227.0673	951-78-0	13712	13118	C00526	HMDB00012	0.3604	0.8022	1.0369	1.2295	1.2244	0.9631	1.1287	2.0827	0.8094	1.2692	0.6752	0.7177	0.7295	1.1163	1.0521	0.3712	1.2848	1.3159	0.1657	0.4804	0.8521	0.309	0.9396	0.629	1.771	1.4532	2.374	1.3343	0.7324	0.323	0.6448	1.5517	1.3155	1.0433	1.1891	0.6662
2-aminoadipate	Amino Acid	Lysine Metabolism	6146	LC/MS Pos Early	381	1912	162.07609	542-32-5;1118-90-7	469	456	C00956	HMDB00510	2.5085	0.6183	1.0673	1.2073	2.8628	0.5225	2.8205	0.9925	2.198	2.9389	0.8475	1.6649	2.2034	0.9425	1.0017	1.0946	1.9592	0.9983	0.606	0.8988	0.8139	1.3083	0.7063	0.9368	1.4376	0.8426	0.9264	1.1247	0.8962	0.8914	0.4028	0.6436	0.6643	1.3219	2.5737	1.4598
2-aminobutyrate	Amino Acid	Glutathione Metabolism	42374	LC/MS Pos Early	1128	2059	104.07061	1492-24-6	439691	388757	C02261	HMDB00650	0.7186	0.9985	1.1539	0.9603	1.1821	1.1271	1.2993	0.7841	0.9165	1.0015	1.3301	1.4374	1.0973	0.9798	0.802	0.5368	0.8136	0.7344	0.8743	0.757	0.9213	0.9139	1.2397	1.3639	0.9617	0.6237	1.557	0.8531	1.2376	1.0081	1.0121	0.4766	1.2637	1.7929	1.3832	1.1275
2-arachidonoylglycerol (20:4)	Lipid	Monoacylglycerol	19266	LC/MS Neg	100000584	6170	303.23293	53847-30-6	5282280	4445451	C13856	HMDB04666	0.2494	0.6481	0.5928	0.5857	0.208	1.2888	0.7738	0.4799	0.2286	0.812	1.2955	1.2799	2.0059	0.5907	0.9714	0.3879	0.3686	1.257	0.3884	0.6799	0.9577	0.5922	0.988	1.4278	1.2681	1.3224	1.0408	2.1839	1.4673	1.2243	1.012	2.8131	1.281	1.5831	1.3537	1.855
2-dihomo-linoleoylglycerol (20:2)*	Lipid	Monoacylglycerol	62450	LC/MS Neg	100020771	6700	307.26423						0.2984	0.6226	0.6273	0.5533	0.382	1.1856	0.9071	0.4999	0.4077	1.0993	1.2148	1.4197	1.788	0.7997	1.0183	0.3473	0.4069	1.0813	0.2929	0.5867	0.7585	0.4308	0.8513	1.5987	1.0124	1.1329	1.0067	2.2999	1.393	1.0335	0.9933	2.0728	1.1141	0.8253	1.3206	1.4132
2-dimethylaminoethanol	Xenobiotics	Food Component/Plant	42562	LC/MS Pos Early	100001630	1983	90.09134	108-01-0		13854944	D07777	HMDB32231	0.9341	0.9335	1.0362	0.9697	1.1735	1.0693	1.8436	1.0319	1.0064	1.3759	0.711	0.7203	0.9479	1.0511	1.0371	1.0423	0.9242	1.2129	0.8632	1.062	0.8316	0.7665	0.6979	0.7428	1.4234	1.2744	0.9539	1.1653	0.7786	0.9936	1.018	1.8613	0.9537	1.2428	0.7219	0.9787
2-docosahexaenoylglycerol (22:6)*	Lipid	Monoacylglycerol	48675	LC/MS Neg	100006352	6050	309.22236			24765781		HMDB11557	0.3123	0.764	0.7217	0.6787	0.3492	1.4579	0.7734	0.5599	0.294	0.9576	1.2569	1.3454	2.0454	0.7302	1.0011	0.3633	0.381	1.6449	0.4089	0.6691	0.858	0.5898	1.0596	1.9963	0.9321	1.2982	1.0512	2.1677	1.2854	1.2283	1.3047	2.0758	1.1697	0.9989	1.6664	1.8578
2-eicosapentaenoylglycerol (20:5)*	Lipid	Monoacylglycerol	53221	LC/MS Neg	100009404	5943	301.21728		11660820	9835555		HMDB11550	0.1699	0.6654	0.5919	0.5613	0.1505	1.3605	0.4213	0.3896	0.1344	0.5929	1.1088	1.1311	1.2396	0.4153	0.6707	0.227	0.2893	1.3329	0.3024	0.5658	0.892	0.5311	1.0015	1.9575	1.0009	1.2093	1.0521	2.1537	1.4656	1.539	0.9991	2.0171	1.2591	1.084	1.7055	2.1053
2-heptadecenoylglycerol (17:1)*	Lipid	Monoacylglycerol	62448	LC/MS Neg	100020770	6284	267.23293						0.4041	0.8907	0.5775	0.5206	0.4859	1.6725	0.6833	0.3885	0.373	0.8556	1.234	1.0382	1.2469	0.6645	0.9922	0.5883	0.3148	2.0504	0.4404	0.842	1.1646	0.4971	1.2801	2.1493	1.2236	1.3406	1.3836	1.7405	1.0078	1.594	0.9408	1.3216	0.8777	1.4094	1.1552	1.962
2-hydroxy-3-methylvalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	36746	LC/MS Neg	100001541	1800	131.07136	488-15-3	164623	144317		HMDB00317	1.1163	2.819	0.7739	2.4191	0.4101	2.317	0.2918	1.5795	1.1501	0.6362	0.6876	0.393	1.0674	1.0431	0.7545	0.2219	1.3891	0.6875	0.4079	0.7691	0.711	0.7812	4.4048	1.349	0.7474	0.5027	0.9569	1.6116	3.1029	1.3135	3.7426	1.1047	1.5918	0.4593	1.5571	0.5064
2-hydroxyadipate	Lipid	Fatty Acid, Dicarboxylate	31934	LC/MS Polar	100001153	3000	161.04554	18294-85-4	193530	167943	C02360	HMDB00321	1.3766	0.5783	0.5783	0.7364	1.4694	0.5783	1.868	0.8031	0.8109	2.0956	1.0532	1.9873	0.8834	0.8477	1.0612	1.416	0.908	0.8478	0.766	2.3765	1.261	1.2333	0.7973	0.9468	1.2675	0.6281	0.9039	1.1257	0.6918	1.9205	0.8462	0.6548	0.9373	1.4935	2.2928	1.4187
2-hydroxybutyrate/2-hydroxyisobutyrate	Amino Acid	Glutathione Metabolism	52281	LC/MS Polar	100008928	1258	103.04006						0.5723	0.9651	0.9815	0.6466	1.7931	1.1211	1.3704	0.673	0.7203	1.1081	1.5177	1.0282	0.8237	0.7661	0.5435	0.6186	0.841	0.6757	1.1321	0.8592	1.0224	1.4376	1.2304	1.298	0.7102	0.9207	1.4748	0.8147	1.0094	0.9906	0.8125	1.0661	1.2628	1.5255	1.1857	1.4759
2-hydroxydecanoate	Lipid	Fatty Acid, Monohydroxy	42489	LC/MS Neg	100004089	4840	187.13396	5393-81-7	21488	20195			1.132	1.2232	0.8881	1.0173	1.0214	0.8291	1.0001	1.6514	0.7292	0.922	0.9607	0.8338	0.8753	0.8623	0.9073	1.1743	1.0173	0.8833	1.2518	1.2122	1.1383	1.1158	1.2533	0.9441	1.0866	0.8583	0.8534	1.4907	1.024	0.7815	1.0873	0.9999	1.12	0.8521	0.8165	0.944
2-hydroxyglutarate	Lipid	Fatty Acid, Dicarboxylate	37253	LC/MS Polar	100002070	3352.8	147.02989	40951-21-1	43	42	C02630	HMDB0059655	1.1346	0.8202	0.8851	1.0227	0.9181	0.7547	0.9703	0.795	0.9369	1.3499	0.9	1.5173	1.4914	0.831	0.902	0.8815	0.725	1.3538	0.6432	0.6817	0.9773	1.5166	0.6761	1.5377	1.6673	1.3419	1.7948	1.5359	0.6512	1.8207	1.422	1.6929	1.6134	1.1815	0.7509	1.2774
2-hydroxyheptanoate*	Lipid	Fatty Acid, Monohydroxy	61827	LC/MS Neg	100019960	2900	145.08701		2750949	2032206			1	1.03	0.7523	0.6984	0.6984	0.6984	0.6984	0.6984	0.6984	0.6984	0.6984	0.6984	0.6984	0.6984	0.6984	0.823	0.7303	1.2413	0.6984	0.6984	0.8027	1.0722	1.0275	0.8088	1.186	0.6984	0.9617	0.6984	0.9309	0.7305	1.066	1.0606	1.1908	1.104	0.6984	0.6984
2-hydroxynervonate*	Lipid	Fatty Acid, Monohydroxy	61698	LC/MS Neg	100015638	6345	381.33742		5312783	4472208			1.4535	0.7314	0.7045	1.1683	1.1765	0.9159	2.2846	1.8012	1.5834	1.9554	0.8043	1.0752	2.2695	1.2634	1.1463	0.483	0.9604	1.7733	0.9523	0.598	0.3582	0.4122	0.7589	1.2818	0.4684	0.874	1.7848	1.7281	0.7196	0.4384	1.1789	3.6901	1.0396	0.8461	0.7114	0.5537
2-hydroxyoctanoate	Lipid	Fatty Acid, Monohydroxy	22036	LC/MS Neg	100000743	3736.8	159.10266	617-73-2	94180	84994		HMDB02264	1.368	0.5879	1.1453	0.7236	1.0833	0.8148	0.8615	1.6139	0.5018	1.0361	0.8855	0.541	1.179	1.028	0.8368	1.3212	1.2253	1.1357	0.7155	1.0245	1.0731	0.608	1.0201	0.728	2.1952	0.8669	0.5416	1.7424	1.0988	0.9602	1.1448	0.824	0.798	1.0463	0.9799	0.9753
2-linoleoylglycerol (18:2)	Lipid	Monoacylglycerol	32506	LC/MS Neg	100000987	6250	279.23293	3443-82-1	5365676	4517636		HMDB11538	0.2741	0.841	0.5636	0.5601	0.3005	1.5837	0.7682	0.3984	0.238	0.9199	1.0016	1.201	1.6794	0.6348	0.8514	0.5186	0.3048	1.4647	0.4114	0.9184	0.8792	0.5584	1.0459	1.5437	1.3167	1.5445	1.2009	2.0841	1.2617	1.6011	0.9984	1.8773	1.0287	1.2367	1.5152	2.0969
2-methylcitrate/homocitrate	Energy	TCA Cycle	52282	LC/MS Neg	100008929	575	205.03538						0.3829	1.064	1.0701	1.0209	0.8221	0.8486	0.8793	0.8769	0.4801	1.3157	0.7535	0.7539	0.8789	0.6258	0.9367	0.9418	1.1619	1.238	1.1353	0.9141	1.0166	0.9248	1.4978	1.1364	1.1899	1.4491	1.124	0.8761	1.0857	1.5504	0.9834	1.0363	1.8948	0.9727	1.2963	0.974
2-myristoylglycerol (14:0)	Lipid	Monoacylglycerol	34383	LC/MS Neg	100001408	6230	227.20163	27214-38-6	137938	121585		HMDB11530	0.213	0.593	0.5973	0.566	0.3665	1.1892	0.9376	0.4799	0.2683	1.3118	1.5712	1.2747	1.7804	0.72	1.0567	0.3688	0.2993	1.4491	0.2682	0.523	0.8376	0.4328	0.7384	1.7163	1.401	1.369	0.9913	1.9401	1.2326	0.9233	1.0087	2.0075	1.1017	1.1486	1.6064	1.593
2-oleoylglycerol (18:1)	Lipid	Monoacylglycerol	21232	LC/MS Neg	100000943	6500	281.24858	3443-84-3	5319879	4478086		HMDB11537	0.2672	0.5999	0.5905	0.5886	0.3134	1.1858	0.9704	0.4961	0.2979	1.3756	1.071	1.5672	1.9665	0.6963	1.1036	0.3068	0.4987	1.2501	0.2784	0.5267	0.7013	1.0349	0.8108	1.3864	0.9022	0.9728	1.0509	2.3284	1.5274	0.9106	1.1457	2.1618	1.4328	1.0272	1.6443	1.435
2-oxoarginine*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	55072	LC/MS Pos Early	100002784	1760	174.08732	3715-10-04T0:0:0+0000	558	542	C03771	HMDB04225	0.9383	0.7809	0.9422	1.0023	1.3917	0.6254	2.2258	0.9977	1.2892	1.724	1.3509	0.7074	1.0621	0.7909	0.7732	0.727	0.7702	1.0542	1.5438	0.8648	0.7561	0.3949	1.2139	0.9561	1.8815	1.3692	1.0229	1.1798	0.7672	0.3209	1.036	1.2021	0.8166	1.0909	1.0645	0.7992
2-palmitoleoylglycerol (16:1)*	Lipid	Monoacylglycerol	52432	LC/MS Neg	100008953	6016	253.21727					HMDB11565	0.1615	0.4974	0.4453	0.5211	0.213	1.1295	0.7295	0.3748	0.213	1.185	1.4104	1.1669	1.6625	0.5699	1.0093	0.2825	0.352	1.2641	0.2117	0.5002	0.6997	0.42	0.6831	1.5777	1.0366	1.1584	1.064	2.037	1.2255	0.9771	0.9907	1.8532	1.0782	1.1457	1.646	1.7152
2-palmitoyl-GPC (16:0)*	Lipid	Lysophospholipid	35253	LC/MS Neg	100001562	6215	570.34125		15061532	21403165		HMDB61702	0.652	0.8077	1.0395	0.763	1.1829	0.9733	0.7967	0.8026	0.7833	1.1496	0.5226	0.9974	1.2626	1.1133	1.7286	0.5149	0.68	2.7205	1.2027	0.6311	0.3764	0.8848	1.0022	1.6366	0.8073	0.9978	1.5723	1.1074	0.9193	0.9697	1.093	1.7777	1.0323	1.0325	1.347	1.2234
2-palmitoylglycerol (16:0)	Lipid	Monoacylglycerol	33419	LC/MS Neg	100001048	6400	255.23293	23470-00-0	123409	110006		HMDB11533	0.2934	0.5574	0.585	0.8327	0.474	0.9994	1.2419	0.8979	0.5833	1.5822	1.5018	1.5549	1.9728	1.0223	1.5293	0.4064	0.6567	1.3012	0.2719	0.5425	0.6418	0.8314	0.8465	1.4069	0.8534	1.0006	0.858	2.2062	1.4652	0.7918	1.4812	2.0062	1.4611	1.0082	1.7113	1.2202
2-stearoyl-GPE (18:0)*	Lipid	Lysophospholipid	41220	LC/MS Neg	100003901	6350	480.30956			24769218		HMDB11129	0.4502	0.1305	0.881	0.6194	0.6199	0.9367	1.1444	1	0.4459	1.0085	0.1305	0.853	4.7135	1.3649	3.0257	0.1305	0.5883	4.3598	0.2402	0.1575	0.1305	0.8038	1.5212	2.7067	0.1364	0.7817	1.6877	1.3927	0.9624	0.7144	1.6155	3.8214	1.7182	1.7788	2.2429	1.1867
2R,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	63109	LC/MS Polar	100002367	1543	119.03498	759-06-8		17215960		HMDB00498	0.4382	0.9758	0.8767	0.7601	0.8122	1.1874	0.7882	0.9015	0.5902	0.901	0.8647	1.0242	0.7082	0.8991	0.8732	1.0737	0.8039	0.8912	1.9647	0.8256	1.0453	1.6638	1.3872	1.2078	1.0765	1.3374	1.1356	0.9211	1.2582	1.4811	1.1561	0.8835	1.2138	1.616	1.3813	1.4078
2S,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	62950	LC/MS Polar	100002284	1660	119.03498	5057-93-2	10964471	9139682		HMDB02453	0.5246	0.234	0.234	0.3821	1.3285	0.9897	0.234	0.9849	0.234	1.7641	0.9639	0.9746	1.0077	1.1677	1.2658	0.234	1.2901	0.234	1.2638	0.234	0.9923	1.9276	0.234	0.9748	0.234	0.234	0.234	0.234	0.8093	1.2625	0.6276	0.234	0.234	1.1983	0.234	1.04
3-(4-hydroxyphenyl)lactate	Amino Acid	Tyrosine Metabolism	32197	LC/MS Neg	240	1379	181.05063	6482-98-0	9378	9010	C03672	HMDB00755	0.9901	0.367	1.3172	0.8176	1.3369	0.6299	1.0239	0.367	1.4691	0.5078	1.0048	0.6825	0.5742	0.367	0.6579	0.7984	1.2013	1.2284	0.7468	0.367	0.64	1.248	1	1.0693	2.0722	1.3092	1.1804	0.9704	0.367	1.1511	1.6953	1.3464	0.7434	0.367	0.8261	0.4359
3-amino-2-piperidone	Amino Acid	Urea cycle; Arginine and Proline Metabolism	62853	LC/MS Pos Early	100020361	2065	115.08659	1892-22-4	5200225	4371576		HMDB00323	0.7208	0.6827	0.2592	1.0314	1.3393	1.047	0.2491	0.6436	0.7502	1.0157	1.7191	0.5906	0.6979	0.7573	1.6544	1.3463	0.3399	0.6751	1.3893	0.9843	0.5547	0.6698	2.4313	0.9579	1.6088	2.5659	0.6138	0.6093	0.6686	1.3311	1.8363	1.4502	1.8799	2.4576	2.4073	1.7625
3-aminoisobutyrate	Nucleotide	Pyrimidine Metabolism, Thymine containing	1566	LC/MS Pos Early	1114	2190	104.07061	10569-72-9;214139-20-5	64956	58481	C05145	HMDB03911	0.7563	0.7293	0.8575	0.864	1.3787	0.5912	1.1281	0.789	1.3011	2.3159	1.027	0.794	1.2249	1.1432	1.0094	0.8517	1.0821	0.9906	0.4302	0.6904	1.0346	1.1558	0.8524	0.9606	1.4085	1.2465	1.0394	0.789	0.7091	0.99	0.851	0.8207	1.1967	1.0343	1.0146	1.31
3-formylindole	Xenobiotics	Food Component/Plant	62863	LC/MS Pos Early	100020219	2736	146.06004		10256	9838	C08493	HMDB29737	1.0058	0.9188	0.7191	0.8335	1.2922	0.7957	1.8084	1.0367	1.089	1.3081	0.9958	0.6649	0.9244	0.9023	1.0042	0.7324	0.9049	1.3209	0.5861	0.8739	0.961	0.5265	0.8538	1.0578	1.2589	1.2857	1.3041	1.1043	0.9477	0.7808	1.0144	1.1999	1.2125	0.9269	1.0834	1.0604
3-hydroxy-3-methylglutarate	Lipid	Mevalonate Metabolism	531	LC/MS Polar	112	2850	161.04555	503-49-1	1662	4573695	C03761	HMDB00355	2.1704	0.8857	0.6508	0.6408	0.9366	0.5697	4.0821	0.7662	0.87	3.1273	0.9928	0.6225	2.0296	0.8588	1.0062	0.9001	0.866	1.7399	1.2484	0.9555	1.7537	1.8988	1.6394	0.9169	1.6145	1.273	0.922	1.26	0.6911	0.9724	1.1702	1.8791	1.1146	1.8589	1.4396	0.9938
3-hydroxyadipate*	Lipid	Fatty Acid, Dicarboxylate	62069	LC/MS Polar	100004396	3131	161.04554		151913	133894		HMDB00345	1.0097	0.8318	1.2164	0.708	2.0343	0.7195	2.714	1.1808	1.3155	1.5882	0.7818	0.592	1.2313	1.073	1.2112	1.045	1.1382	1.1809	0.6839	1.0208	0.8908	0.5172	0.8684	0.7045	1	0.9893	0.9306	1.0196	0.4736	0.5978	0.8918	1.1352	2.2424	0.4736	0.8512	0.74
3-hydroxybutyrate (BHBA)	Lipid	Ketone Bodies	542	LC/MS Polar	254	1480	103.04007	625-72-9	441	428	C01089	HMDB00357	0.9133	0.4602	0.7907	1.0998	1.4653	0.9123	2.0376	1.2657	1.9326	1.6084	1.395	0.5766	1.9041	0.6325	0.7729	0.7739	0.7202	2.5528	0.4602	0.6108	0.8373	0.4602	0.8141	1.295	1.1522	0.8823	0.858	1	1.7134	0.4602	0.8158	1.0202	1.1561	0.4602	2.1392	0.4602
3-hydroxyisobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1549	LC/MS Polar	111	1619	103.04007	2068-83-9	87	10140307	C06001	HMDB00336	0.4	0.4	0.4	0.9719	1.9152	0.5949	1.5035	0.4	0.7244	0.9167	1	0.789	0.6946	0.4	0.5948	0.4	1.9025	0.4	1.1288	0.4	1.8522	2.5037	0.4	1.2521	2.2299	0.8514	0.6021	0.4	1.1498	0.8544	0.4	0.6945	0.4	1.4668	1.2315	1.5662
3-hydroxystachydrine*	Xenobiotics	Food Component/Plant	62062	LC/MS Pos Early	100020203	1049	160.09682		442640	391002			0.6924	1.0286	0.6493	1.1103	1.3377	0.96	0.2339	0.6065	0.3562	0.8139	1.9543	0.9381	0.4266	0.8155	0.7331	0.8581	0.5064	0.5696	1.0005	0.9568	1.4543	1.2424	1.191	1.3938	1.3852	1.3433	0.9995	0.6403	0.9769	1.5903	1.1999	1.2912	1.0554	1.9485	1.1947	1.5205
3-methoxytyrosine	Amino Acid	Tyrosine Metabolism	12017	LC/MS Pos Early	1342	2555	212.09174	300-48-1	1670	8948		HMDB01434	0.8362	0.7117	0.8552	1.073	0.3239	0.6113	0.6122	0.7873	0.9803	0.9075	1.7347	0.7099	1.1802	1.0107	1.812	1.4701	0.6662	0.9886	1.1176	1.0638	0.8472	0.5984	1	1.0064	2.2708	2.2581	0.6266	0.3239	0.8844	1.4278	0.7937	1.1587	1.1215	1.9498	2.0527	1.4689
3-methyl-2-oxobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	44526	LC/MS Polar	100000936	911	115.04006	3715-29-5	49	48	C00141	HMDB00019	1.2212	0.7488	1.9688	1.098	1.2861	0.759	1.5166	1.2542	2.1416	1.4	0.6607	0.6084	1.0205	0.6705	0.6327	0.436	1.3001	1.8985	0.7466	0.8525	1.1002	1.0403	1.5179	0.6544	0.8598	0.7691	1.5936	1.1113	0.4656	0.2876	0.8025	1.3659	0.616	1.1134	0.9795	0.6497
3-methyl-2-oxovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15676	LC/MS Neg	100000036	2064.2	129.05572	1460-34-0;51829-07-3	47	46	C00671	HMDB03736	1.097	1.0082	1.9604	1.0616	1.2528	0.7317	1.0022	0.9703	1.9247	1.2604	0.647	0.7106	1.1147	0.8409	0.7025	0.6793	1.3676	2.065	0.8273	1.0775	1.1625	0.904	1.5405	0.9827	0.9978	0.8465	1.7581	0.9108	0.7782	0.4664	0.986	1.5247	0.9775	1.194	1.3238	0.7942
3-methylglutaconate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	57747	LC/MS Polar	100002458	2700	99.04518	5746-90-7	1551553	1267861		HMDB00522	0.8577	1.5985	2.6412	0.9001	0.7001	0.9385	0.5256	0.9723	0.5398	0.9033	0.9281	0.6267	0.8818	1.0106	0.6273	0.5808	1.5576	2.0655	1.6109	1.216	1.7035	1.7548	1.6121	1.5211	0.8684	0.5175	3.0369	0.8397	1.5241	1.8772	1.2117	1.0261	2.6589	0.9406	1.7825	0.9894
3-methylhistidine	Amino Acid	Histidine Metabolism	15677	LC/MS Pos Early	100000042	2670	170.09241	368-16-1	64969	58494	C01152	HMDB00479	0.4151	0.9099	0.4297	1.5238	1.6243	0.5407	2.2842	1.6064	0.3838	1.5279	1.2096	0.6476	1.3869	0.4718	0.8228	0.5924	0.6525	1.7997	0.184	0.4539	1.2459	0.7089	0.9666	1.3355	2.3507	2.1213	1.6416	0.7569	0.5754	0.9984	0.8689	1.1935	1.4646	1.0899	1.4404	1.0016
3-phosphoglycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1414	LC/MS Neg	132	583	184.98566	80731-10-8	724	10669764	C00597	HMDB00807	0.7303	0.9449	0.709	0.6607	1.2862	1.188	1.3887	0.8727	0.6233	1.0891	0.6226	0.8618	0.8867	1.2391	0.9068	1.3829	0.7957	1.3144	0.6893	1.3393	0.9419	0.8333	1.007	0.993	1.5896	1.1916	1.118	1.2926	1.1088	0.9398	0.8851	1.1157	0.9911	2.8028	1.033	1.0719
3-phosphoserine	Amino Acid	Glycine, Serine and Threonine Metabolism	543	LC/MS Pos Early	133	591	186.01621	407-41-0	68841	19969944	C01005	HMDB00272	0.8591	1.3711	0.91	1.2134	0.901	1.068	0.5735	1.1659	0.8052	0.5671	1.0126	0.7623	0.7259	0.8751	0.9337	0.9859	1.0824	1.1751	0.7244	0.6968	0.7922	0.6928	0.625	1.1106	1.8856	1.6189	1.1612	1.0111	1.0615	1.2474	1.0142	0.9889	1.3767	0.9164	1.2397	1.0173
3-sulfo-L-alanine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	47089	LC/MS Polar	382	2890	167.99722	498-40-8	72886	65718	C00506	HMDB02757	1.2924	0.5877	0.384	2.6499	0.6607	2.2056	1.0729	0.4831	4.6861	0.3378	4.2576	0.4981	0.476	0.391	0.6947	0.6395	0.481	4.6446	1.0418	0.3349	0.5803	5.7424	1.891	0.6123	4.5279	7.5385	0.7944	1.7467	0.7572	0.9582	4.0056	0.3597	2.6605	1.1114	4.8044	5.1055
4-guanidinobutanoate	Amino Acid	Guanidino and Acetamido Metabolism	15681	LC/MS Pos Early	100000096	2320	146.09241	463-003;463-00-3	500	486	C01035	HMDB03464	0.7713	1.3095	1.0657	0.9856	0.9717	0.6558	0.7565	0.7723	1.0465	0.7791	0.9621	0.6078	0.8028	0.7767	0.8803	1.0723	1.1303	1.0797	2.4199	0.734	0.7513	1.0726	0.999	0.886	0.9891	1.0198	1.3873	0.6441	1.2697	1.165	1.362	1.8827	1.0122	1.001	1.3058	1.1483
4-hydroxy-nonenal-glutathione	Amino Acid	Glutathione Metabolism	48504	LC/MS Neg	100006240	3387.5	462.19156	99927-70-5					1.0388	0.8101	1.0709	0.9461	0.9262	0.8005	0.3643	1.3585	0.3643	0.5252	1.0957	1.1713	0.7748	0.9962	0.4538	0.7203	1.3795	1	1.2933	1.1373	0.3643	2.0143	1.7025	0.6159	0.3643	0.4196	0.9143	1.5904	0.7454	1.7863	1.781	1.2422	1.5062	2.2104	0.4798	0.7783
4-hydroxyglutamate	Amino Acid	Glutamate Metabolism	40499	LC/MS Pos Early	100002544	1141	164.05535	2485-33-8	439902	388936	C03079	HMDB01344	0.8688	0.7849	1.0271	0.8691	0.7548	1.0367	1.045	0.8547	2.3376	1.9682	0.9729	0.6584	4.6551	0.7199	0.7048	0.7138	1.7938	0.689	0.4935	0.6506	1.2369	0.6875	0.8794	1.5739	1.7845	1.4994	1.2829	0.5662	1.293	1.8237	0.8833	0.3661	1.451	1.8608	1.4687	1.5202
4-hydroxyphenylacetylglutamine	Peptide	Acetylated Peptides	55017	LC/MS Neg	100010850	1650	279.09864						0.8129	0.8096	1.197	0.8707	0.9463	0.9451	0.8659	1.4825	1.1406	0.8758	1.0488	0.4615	1.4514	0.9738	1.0262	1.2211	1.463	2.7993	0.8413	1.2537	0.9047	0.5178	1.7761	0.7657	1.946	1.4408	0.7773	0.9189	0.8897	1.4218	1.2319	1.2778	0.7455	1.2411	2.0889	0.7769
4-imidazoleacetate	Amino Acid	Histidine Metabolism	32349	LC/MS Pos Early	100001207	2055	127.05021	645-65-8	96215	86856	C02835	HMDB02024	0.6228	0.9216	1.0207	1.2941	1.2069	0.9494	0.7499	0.8506	0.831	0.7577	1.0318	0.7497	0.7611	1.085	1.3375	1.0077	0.9923	0.8662	1.0895	0.829	1.0415	0.9345	0.789	1.0403	1.2222	1.1982	1.1025	0.7767	1.2645	1.3735	0.9868	0.8848	1.3146	0.905	1.053	1.2936
4-methyl-2-oxopentanoate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	22116	LC/MS Neg	100000551	2170	129.05571	816-66-0	70	69	C00233	HMDB00695	0.9279	0.8104	2.2451	1.0097	1.2449	0.7616	1.0153	1.1374	1.9862	1.1527	0.6096	1.1933	0.9527	0.7706	0.557	1.0721	2.0473	1.8705	0.678	1.642	1.1714	0.8197	2.2373	0.7406	0.8721	0.8126	1.4525	1.8041	0.7815	0.3859	0.9903	1.3462	0.6974	0.9714	1.1541	0.5341
5,6-dihydrouridine	Nucleotide	Pyrimidine Metabolism, Uracil containing	61833	LC/MS Pos Early	100001425	780	247.09247	5627-05-04T0:0:0+0000	94312	85115			1.1786	0.9359	0.9914	1.1438	1.2745	0.8681	1.0785	0.9157	1.2788	1.217	1.1488	1.1515	0.8607	0.9811	0.8967	1.2251	1.1069	1.0323	0.9671	0.8757	0.9728	0.9049	0.5156	0.9294	1.0017	1.2461	1.2854	0.9341	0.9182	0.8945	1.0237	0.9983	0.7776	1.2523	1.0936	1.0607
5-(galactosylhydroxy)-L-lysine	Amino Acid	Lysine Metabolism	43582	LC/MS Pos Early	100002462	2755	325.16055	32448-36-5					0.7255	0.951	0.9883	0.8747	0.9386	1.3202	1.3468	1.2548	0.883	1.2499	0.8411	0.6966	0.9314	0.6594	0.9575	0.866	1.2805	2.0699	1.281	1.0828	1.1809	0.8925	0.9495	1.0117	0.9719	1.1882	1.4115	0.8908	1.0943	1.2051	0.9373	1.3383	1.2105	1.7049	1.0184	0.8707
5-aminovalerate	Amino Acid	Lysine Metabolism	18319	LC/MS Pos Early	100000454	2220	118.08626	660-88-8	138	135	C00431	HMDB03355	1.057	0.9814	0.518	0.5651	1.4159	0.3901	0.207	0.7094	1.528	1.0186	1.0278	0.7592	0.5052	1.5214	2.0105	1.7322	0.5818	1.3732	0.5886	0.8285	1.3853	1.4538	1.138	0.9568	2.2718	1.603	0.6743	0.8363	0.6035	1.1957	1.7533	0.8392	0.6459	0.8806	1.2459	1.7415
5-dodecenoate (12:1n7)	Lipid	Medium Chain Fatty Acid	33968	LC/MS Neg	100001232	5224	197.1547	2430-94-6	5312378	4471803		HMDB00529	0.8759	0.9533	1.0003	0.9552	1.0237	0.9505	1.2376	1.0887	0.9185	1.3396	1.153	0.9064	1.2962	1.0846	0.9997	1.2109	0.9426	0.6884	0.9802	1.2082	1.5805	0.9587	1.1187	1.2494	1.4051	1.1887	1.1395	0.9919	0.9107	1.1389	1.0495	0.9757	0.7716	0.8557	0.7888	0.9654
5-HEPE	Lipid	Eicosanoid	46297	LC/MS Neg	100002135	5316	317.21221	83952-40-3	6439678	4944072		HMDB05081	1.0224	0.7419	0.9043	1.0669	0.9756	1.2381	1.8388	1.0018	0.8791	2.1552	2.0062	1.2954	1.8614	1.2102	2.0424	1.2216	0.7423	1.3649	0.8147	0.8647	1.2566	0.5996	0.9498	1.1341	1.9687	1.3402	0.9982	0.9109	0.6871	0.5577	0.7932	0.7398	0.7734	0.7892	1.13	0.9466
5-hydroxylysine	Amino Acid	Lysine Metabolism	15685	LC/MS Pos Early	100000054	2790	163.10772	13204-98-3	1029	1002	C16741	HMDB00450	0.8968	0.9129	1.1133	1.0716	0.8616	1.1101	1.6815	1.2941	0.9835	1.8081	1.1809	0.8281	1.4324	0.9255	1.0102	0.9827	1.0007	1.6653	0.5043	0.8957	0.9841	0.7164	0.9729	0.971	1.5085	1.6302	1.552	0.9908	0.9043	0.6692	0.981	1.436	1.2934	1.7913	0.9993	1.0425
5-methyl-2'-deoxycytidine	Nucleotide	Pyrimidine Metabolism, Cytidine containing	38159	LC/MS Pos Early	100002300	2303	242.11354	838-07-3	440055	389065	C03592	HMDB02224	0.3881	0.6562	1.2805	0.8329	0.7927	0.8991	1.0596	2.2167	0.6654	0.7543	0.3881	0.3881	1.0661	1.4174	1.2559	0.3881	0.9773	1.412	0.4952	0.8993	1.2943	0.3881	2.7133	0.573	2.2684	1.0223	1.8187	1.0417	0.8395	0.9777	0.8406	1.2873	2.1675	0.9059	2.1292	0.7792
5-methylthioadenosine (MTA)	Amino Acid	Polyamine Metabolism	1419	LC/MS Pos Early	212	2752	298.09684	2457-80-9	439176	388321	C00170	HMDB01173	0.7801	1.4531	1.2975	1.2907	1.4256	1.0601	0.8061	0.6016	0.7689	1.0515	1.7396	1.3865	0.2809	0.4487	0.6477	0.4934	0.2489	0.3794	0.7424	0.7756	1.1807	1.1202	0.6838	1.5887	0.8312	0.6911	1.356	0.2717	0.9608	1.3333	1.2102	0.453	1.0392	1.3891	1.264	1.3673
5-methyluridine (ribothymidine)	Nucleotide	Pyrimidine Metabolism, Uracil containing	35136	LC/MS Neg	100001446	1778.1	257.07791	1463-10-1	445408	393058		HMDB00884	0.2897	1.0004	1.7523	1.1449	1.4199	1.2974	0.9996	1.1748	0.9135	1.4752	0.9532	0.9418	0.8652	1.5517	0.8824	0.3368	1.8716	1.8055	0.1687	0.6623	1.4717	0.2351	0.9312	0.5828	1.672	2.0853	3.5322	1.3953	0.4368	0.1694	0.4786	1.8982	0.9232	1.6516	1.0728	0.5398
5-oxoproline	Amino Acid	Glutathione Metabolism	1494	LC/MS Neg	1021	738.5	128.03531	98-79-3	7405	7127	C01879	HMDB00267	1.1555	1.1821	1.1806	0.9172	1.0053	0.9092	1.3609	0.9705	1.3059	0.9849	0.948	0.8478	0.8214	1.178	0.986	1.3584	1.2462	1.1277	0.7251	0.9947	1.0692	0.7595	0.8661	1.2504	1.5068	1.7746	1.333	0.8114	0.9913	0.9131	1.028	0.9738	0.9372	0.896	1.3183	1.2806
6-oxopiperidine-2-carboxylate	Amino Acid	Lysine Metabolism	43231	LC/MS Polar	100004499	1692	142.05096	34622-39-4	3014237	2282737		HMDB61705	1.3589	0.8571	0.9135	1.1993	1.5256	0.5208	2.2904	1.1667	1.9556	2.5871	0.8338	1.427	1.9186	1.2521	0.8265	0.8175	1.8612	1.036	0.4121	0.7301	0.7741	1.0017	0.8639	1.0182	1.3678	0.8524	0.9355	1.1008	0.9734	0.9903	0.8886	0.9176	0.9983	0.8875	1.9746	1.1386
6-phosphogluconate	Carbohydrate	Pentose Phosphate Pathway	15442	LC/MS Neg	100000341	583.9	275.01735	921-62-0;53411-70-4	91493	82615	C00345	HMDB01316	0.2911	1.0518	0.8944	1.148	0.6922	1.2297	0.7607	0.9422	0.5349	0.9048	0.9829	0.943	0.7507	0.7894	0.8255	0.807	0.9539	1.1489	0.707	1.0735	1.2826	1.0278	1.163	1.3048	1.2643	1.328	1.4098	1.2399	1.1988	1.0015	1.0508	0.7527	1.1319	0.7976	0.9985	1.0676
9,10-DiHOME	Lipid	Fatty Acid, Dihydroxy	38399	LC/MS Neg	179	5180	313.23843	263399-34-4	9966640	8142232	C14828	HMDB04704	0.6482	1.0435	0.7843	1.173	0.6659	1.038	0.99	0.8692	0.6442	0.8997	1.7174	0.9757	0.9826	0.741	0.8542	0.9864	0.7923	0.7131	0.763	1.01	1.3734	0.8977	0.9708	1.314	1.5473	1.3139	1.1013	1.2651	1.3541	1.2089	1.0977	0.8619	1.255	1.0995	1.0856	1.1642
acetylcarnitine (C2)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Short Chain)	32198	LC/MS Pos Early	100000802	2282	204.12304	5080-50-2	1	5406074	C02571	HMDB00201	0.6329	0.4123	2.0909	1.0842	1.1025	0.9793	1.0343	1.2602	1.2323	1.409	0.8353	0.6089	1.0207	1.4093	0.6218	0.9129	1.3392	1.7624	0.837	0.638	0.6074	0.4456	1.0337	0.4724	1.0297	1.1402	2.0093	0.7706	0.885	0.2375	1.43	2.5026	1.0281	0.7561	0.8718	0.5463
acetylphosphate	Energy	Oxidative Phosphorylation	15488	LC/MS Polar	1211	4013.9	138.98018	94249-01-1	186	181	C00227	HMDB01494	0.4918	0.8068	1.084	1.657	0.7455	1.7672	0.618	0.7022	0.5435	1.0218	1.3568	0.8363	0.4918	0.8132	0.4918	0.8631	0.9067	1.6341	0.802	1.0074	2.1285	0.8156	0.926	1.2107	1.6035	2.2334	1.761	1.8572	1.3754	1.0649	0.8629	0.9926	1.0957	0.9661	0.4918	0.4918
adenine	Nucleotide	Purine Metabolism, Adenine containing	554	LC/MS Pos Early	880	2221	136.06178	73-24-5	190	185	C00147	HMDB00034	1.2083	0.8433	1.0895	0.9753	1.4159	0.7622	1.6811	1.179	1.0826	1.2487	1.0021	0.6585	0.8909	0.972	0.8334	0.8145	1.3242	1.0755	0.5901	0.6777	0.7854	0.5396	0.9086	0.9979	1.6902	1.0746	1.2391	0.749	0.8637	0.8848	1.0443	1.3719	1.0752	1.2419	1.2919	0.6225
adenosine	Nucleotide	Purine Metabolism, Adenine containing	555	LC/MS Pos Early	798	2169	268.10404	58-61-7	60961	54923	C00212	HMDB00050	1.0411	0.8505	1.0843	0.7629	1.0031	0.9006	1.1013	0.8901	1.1716	0.9519	1.3509	0.9683	1.4513	1.1294	0.93	1.2377	0.9728	0.6973	0.8409	0.9074	1.0186	0.5859	0.9974	1.2688	1.5987	0.9654	0.6807	0.7376	1.2356	1.7453	1.0026	0.6569	1.1572	1.3649	1.0243	0.8173
adenosine 2'-monophosphate (2'-AMP)	Nucleotide	Purine Metabolism, Adenine containing	36815	LC/MS Neg	100001694	1497.7	346.0558	130-49-4	94136		C00946	HMDB11617	0.6846	1.0599	1.1158	1.0465	1.179	0.9147	0.942	0.9402	0.9567	1.3595	1.1415	0.893	1.0015	1.2208	0.9967	1.0513	1.0467	1.2951	0.4893	0.7805	1.0362	0.5973	0.9576	0.9357	1.7772	1.4395	1.0127	0.9235	0.8413	0.8896	0.8956	1.972	0.9883	2.9548	1.1349	0.9985
adenosine 3',5'-diphosphate	Nucleotide	Purine Metabolism, Adenine containing	15691	LC/MS Neg	1214	575	426.02214	75431-54-8	159296	19951095	C00054	HMDB00061	1.2457	1.0027	0.9255	0.8981	1.324	0.7894	1.5662	0.8356	0.9227	1.2683	1.2363	0.9444	1.1163	1.1295	1.1552	1.3337	1.0363	0.9878	0.9973	0.8827	0.8049	0.9206	0.8009	0.9474	1.3234	1.5473	0.8088	0.7413	0.9234	0.8952	1.038	1.0848	0.8938	1.3245	1.3382	1.035
adenosine 3'-monophosphate (3'-AMP)	Nucleotide	Purine Metabolism, Adenine containing	35142	LC/MS Neg	100001449	1245	346.0558	84-21-9	41211	10463793	C01367	HMDB03540	1.1215	0.7485	0.8515	1.0541	1.224	0.7635	1.6323	0.952	1.0088	1.1423	0.9287	0.6606	1.2091	0.9795	1.0261	1.1951	0.7683	1.0408	0.6516	0.6665	0.9121	0.5518	0.7371	1.189	2.2612	1.4932	0.5745	0.7717	1.0837	0.7696	1.2485	0.9912	0.9085	1.3045	1.1715	1.0907
adenosine 5'-monophosphate (AMP)	Nucleotide	Purine Metabolism, Adenine containing	32342	LC/MS Pos Early	209	1013	348.07037	149022-20-8	6083	10239183	C00020	HMDB00045	0.5724	0.8192	0.9105	1.0765	1.2517	1.2295	0.8283	1.103	1.046	1.151	1.5986	0.9537	1.1511	0.793	1.0615	0.8041	0.7643	1.0215	0.6989	1.3849	2.0741	1.2735	1.1283	1.0641	0.9785	0.7518	0.6227	0.9479	1.4795	2.46	1.5487	0.6694	0.9219	0.6265	0.6647	0.8499
adipoylcarnitine (C6-DC)	Lipid	Fatty Acid Metabolism (Acyl Carnitine, Dicarboxylate)	52988	LC/MS Pos Early	100006614	2570	290.15982		71296139	28540385		HMDB61677	1.2955	0.5022	1.3483	1.1483	2.2112	1.0403	2.5692	1.7535	1.1786	1.922	1.5073	1.1868	1.6639	1.0991	0.895	1.0182	1.4052	0.964	0.4353	0.9818	0.7135	0.2422	0.4947	0.3563	0.9584	0.6907	1.2738	0.8743	0.4494	0.1923	1.371	1.1227	0.6045	0.4385	0.6596	0.3738
adrenate (22:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	32980	LC/MS Neg	100001193	5678	331.26425	2091-25-0	5497181	4445971	C16527	HMDB02226	1.2429	0.7692	0.51	0.8458	0.784	0.8128	0.8816	0.7133	0.7702	1.3797	1.1591	1.0136	2.1058	1.2694	1.3942	0.4114	0.7105	1.4467	1.0363	0.4792	0.3317	0.3357	0.4279	1.1943	1.0845	1.3926	1.2953	0.4582	0.7455	0.2992	1.1214	1.7219	1.0126	1.0056	1.7147	0.9944
agmatine	Amino Acid	Polyamine Metabolism	15496	LC/MS Pos Early	100000103	3057	131.12913	2482-00-0	199	194	C00179	HMDB01432	0.7617	0.7617	0.7617	0.7617	0.7617	0.7617	30.1499	0.7617	0.8442	0.7617	0.7617	0.7617	0.7617	10.6607	0.7617	0.7617	0.7617	0.8055	0.7617	0.7617	0.7617	0.7617	0.7617	0.7617	2.9042	1.3778	1.3526	0.7617	0.7617	0.9865	0.7617	0.9236	0.7617	0.7617	0.7617	1
alanine	Amino Acid	Alanine and Aspartate Metabolism	1126	LC/MS Pos Early	811	1700	90.05496	56-41-7	5950	5735	C00041	HMDB00161	0.7011	1.0621	0.8938	1.0145	0.9922	0.9617	1.0539	0.9837	0.8149	1.1365	1.1381	0.9765	0.9241	0.8394	0.8323	0.9048	0.7651	1.1224	0.5549	0.8296	1.1126	0.8455	1.0078	1.183	1.5376	1.4348	1.2277	0.9908	0.8875	0.9526	1.0223	1.0717	1.1649	1.1365	1.2807	1.0359
alanylleucine	Peptide	Dipeptide	37093	LC/MS Pos Early	100001890	3055	203.13902	1638-60-4	259583	227831		HMDB28691	0.4727	0.4727	0.6527	1.1683	2.0736	0.931	4.1853	1.3183	0.4727	3.4831	2.4461	0.8968	2.7758	0.755	1.0423	0.5896	0.4727	0.6502	0.4727	0.7844	2.2506	0.4727	0.4727	0.703	4.579	1.802	0.4727	0.9577	1.1478	0.4727	0.4727	0.4727	0.4727	0.4727	0.8853	0.6687
allantoic acid	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	33434	LC/MS Polar	218	2960	175.04728	99-16-1	203	198	C00499	HMDB01209	1.1422	0.2726	0.6859	1.4176	0.8002	0.5402	2.0527	1.2188	1.2345	0.5792	0.8044	0.5787	1.7163	0.6173	0.7254	0.7964	0.526	0.9457	2.4929	1.002	1.9178	1.2994	0.9374	0.9701	0.3671	2.2694	1.5747	0.998	0.5724	1.5198	1.2965	1.3668	1.2055	1.1903	0.6468	1.0093
allantoin	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1107	LC/MS Polar	1002	1672	157.03671	97-59-6	204	199	C02350	HMDB00462	1.2449	1.011	0.786	1.0093	0.7351	1.0545	0.7919	0.8647	1.103	0.7514	0.7272	0.919	0.7156	1.1732	0.8645	0.9685	0.8622	0.9907	1.6463	1.0707	1.0675	1.0553	0.931	0.9502	0.9881	1.548	1.1706	1.0944	0.6625	0.95	0.9747	1.0291	1.2533	1.5445	1.1531	1.0582
alpha-hydroxyisocaproate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	22132	LC/MS Neg	100000706	1840	131.07136	10303-64-7	83697	75520	C03264	HMDB00746	0.6323	2.7947	3.6984	1.1812	0.6091	2.2314	0.2461	2.964	1.5986	0.6363	0.2461	1.3298	0.9212	1	0.2461	0.332	1.2725	0.9244	0.7483	0.4853	2.0175	1.9436	5.1517	0.7418	0.7039	0.4528	2.1904	1.8992	2.3487	0.8946	1.9622	0.8321	0.5403	0.7162	1.8803	0.2461
alpha-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	46537	LC/MS Polar	100001300	1052	117.05571	600-37-3	99823	90190		HMDB00407	1.1798	1.7831	1.1658	1.3359	0.6001	1.3976	1.301	0.9748	1.0732	0.8556	0.6396	0.5757	1.1155	0.8095	0.6843	0.5174	0.8406	0.6758	0.8525	0.8017	1.1875	1.0252	2.1904	1.0854	0.5061	0.6836	1.1286	2.0993	1.613	0.9618	1.8315	0.9302	1.3512	0.7226	1.3193	0.9381
alpha-ketoglutarate	Energy	TCA Cycle	528	LC/MS Polar	93	2700	145.01425	305-72-6;328-50-7;22202-68-2	51	50	C00026	HMDB00208	1.1997	1.0216	0.9229	0.8466	1.3695	0.681	1.6985	1.0275	1.2816	1.2949	0.876	0.7065	0.9747	0.9065	1.2565	0.9704	1.039	1.4591	0.9116	0.7256	0.8287	0.7851	1.0774	1.0499	1.1468	1.0718	1.084	0.9212	0.7136	0.9113	1.0459	1.5275	0.7239	0.9784	0.7851	1.2059
alpha-tocopherol	Cofactors and Vitamins	Tocopherol Metabolism	1561	LC/MS Pos Late	1105	2522	430.37818	59-02-9;10191-41-0	14985	14265	C02477	HMDB01893	0.5854	1.1208	1.5116	1.4821	1.0437	1.1652	0.7041	0.8908	0.8821	1.3347	1.618	0.9349	1.0057	0.8855	0.7906	0.9655	1.3445	1.1971	0.8032	0.8357	1.1386	0.9273	0.6193	0.7767	1.1146	0.7557	1.7638	0.582	1.2561	1.234	0.9943	1.0181	1.52	1.1851	0.9326	0.6504
anserine	Amino Acid	Histidine Metabolism	15747	LC/MS Pos Early	100000044	2924	241.12952	10030-52-1	112072	100482	C01262	HMDB00194	0.4449	0.9474	1.1419	2.0755	1.7354	0.2646	2.002	0.6152	0.1949	2.9708	1.1304	0.4201	4.1587	0.6406	0.7722	1.7642	0.7713	2.9388	0.1949	1.8747	0.8132	0.6039	0.9631	0.876	2.2641	1.1676	3.3124	0.6129	0.5571	1.35	0.2992	1.2064	0.3935	1.1923	1.1108	1
anthranilate	Amino Acid	Tryptophan Metabolism	4970	LC/MS Pos Early	1258	2606	138.05496	118-92-3	227	222	C00108	HMDB01123	1	0.4675	0.7033	0.651	1.0881	0.4675	0.4675	0.4675	0.8523	1.1551	1.0632	0.6319	0.4675	0.6217	0.9709	0.6931	1.2105	0.4675	0.4675	0.7176	0.4675	0.4675	0.4675	1.138	0.9631	1.0467	1.3317	0.6367	0.4675	0.4675	0.4784	1.2553	1.3637	1.9081	1.0944	1.0985
arabitol/xylitol	Carbohydrate	Pentose Metabolism	48885	LC/MS Polar	100006430	1932.4	151.0612		6912		C01904		1.0135	0.8918	0.8619	0.8591	0.9659	1.0841	0.6829	0.9641	0.8664	1.2078	0.7763	1.0135	1.1016	0.9697	0.8541	1.0023	0.7666	0.9481	0.4209	1.0095	1.2676	0.8797	0.9442	0.9977	1.2769	1.0126	1.2683	1.2423	0.7075	1.3899	0.9831	1.1637	1.1803	1.4892	1.3328	1.3486
arabonate/xylonate	Carbohydrate	Pentose Metabolism	48255	LC/MS Polar	100006115	2700	165.04046						0.5741	0.8747	1.0811	1.0656	1.1569	0.7771	1.1284	0.9618	1.2055	0.8015	1.646	0.7836	0.8669	0.9746	1.1838	1.2297	1.0444	1.0475	0.8735	0.6858	0.9731	0.6928	0.701	1.2291	1.0669	1.0633	0.9121	0.5123	0.9674	1.4563	0.9672	0.9513	1.2333	1.1651	1.114	1.0254
arachidate (20:0)	Lipid	Long Chain Saturated Fatty Acid	1118	LC/MS Neg	893	6240	311.29555	506-30-9	10467	10035	C06425	HMDB02212	1.0083	1.1158	0.9861	0.8683	1.0018	1.3881	1.0603	0.7852	0.8239	1.1586	0.8178	1.1036	1.4194	0.9847	1.1733	0.7795	0.7183	1.2469	1.0901	0.9746	0.6791	0.8018	1.226	1.1912	0.8203	1.3473	0.9788	1.1245	0.9506	0.9982	0.97	1.4017	0.8983	0.8772	1.0082	1.2518
arachidonate (20:4n6)	Lipid	Long Chain Polyunsaturated Fatty Acid (n3 and n6)	1110	LC/MS Neg	229	5535	303.23295	506-32-1	444899	392692	C00219	HMDB01043	1.2558	0.7422	0.9711	0.9013	0.9518	1.0557	1.2018	0.7276	1.0442	1.5151	1.2715	1.2798	1.8464	1.0289	1.335	0.8745	0.7843	1.9107	0.7992	0.6207	0.5812	0.5004	0.7999	1.4458	1.0425	1.2108	1.092	0.9613	0.7716	0.4104	0.8399	1.9541	0.9395	1.3594	1.1392	0.968
argininate*	Amino Acid	Urea cycle; Arginine and Proline Metabolism	57461	LC/MS Pos Early	100002769	2150	176.10297	157-07-3	160437	140984		HMDB03148	1.095	1.7286	1.8445	0.7483	0.9542	0.9536	0.6086	1.0312	0.9806	0.6461	0.6707	0.727	0.5417	0.6659	0.6537	0.7139	1.1751	0.7992	6.7092	0.6849	1.0911	1.099	2.269	0.9176	1.2378	1.011	1.7368	1.4093	1.7407	1.4207	1.0894	0.989	0.6488	1.9436	1.5375	0.9211
arginine	Amino Acid	Urea cycle; Arginine and Proline Metabolism	1638	LC/MS Pos Early	231	2825	175.11896	1119-34-2	232	227	C00062	HMDB00517	0.8584	0.943	0.9327	1.1117	1.2023	0.9267	1.2153	1.0993	0.9306	1.2016	1.1285	0.8715	1.0651	0.974	1.0485	0.9995	1.0203	1.1927	0.529	0.8693	1.0809	0.8571	0.9067	0.9879	1.265	1.1443	1.0829	1.0208	0.9112	0.8161	1.0005	1.0538	1.0289	0.8874	0.9724	0.9211
argininosuccinate	Amino Acid	Urea cycle; Arginine and Proline Metabolism	15497	LC/MS Pos Early	232	2745	291.12992	156637-58-0	828	805	C03406	HMDB00052	1.608	0.8221	1.0463	0.8866	1.526	0.7415	1.0242	0.9277	1.8468	1.0001	0.8478	1.4087	0.946	1.5921	1.2392	0.8979	0.9999	1.3388	0.887	0.8173	0.5643	0.7635	0.6793	0.9759	0.8084	0.8942	1.8706	0.8016	1.202	1.1957	0.9894	1.7341	1.4247	2.5337	1.9476	1.7419
ascorbate (Vitamin C)	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	32354	LC/MS Pos Early	233	770	177.03937	134-03-2		10189562	C00072	HMDB00044	0.6194	0.6194	0.6194	0.7285	0.926	0.8786	0.6194	0.6194	0.6194	1.0744	0.6194	0.6194	0.6194	0.6664	0.6194	0.6194	1	4.352	1.7722	0.9382	0.8936	0.6194	1.3852	0.6194	0.6194	0.8602	4.9374	0.6194	0.6194	0.6194	0.6194	2.2055	1.4943	3.001	0.6194	0.6194
asparagine	Amino Acid	Alanine and Aspartate Metabolism	512	LC/MS Pos Early	917	1225	133.06077	70-47-3	6267	6031	C00152	HMDB00168	0.856	0.6336	0.9321	1.4058	1.5487	1.0676	1.809	1.3168	0.9806	1.6514	1.5734	0.9732	1.5533	0.975	1.3164	1.4055	0.747	1.1902	0.3116	0.8293	1.4422	0.5246	0.9769	0.9999	2.9275	1.8525	0.6542	1.1633	1.1328	1.3529	0.8684	0.6109	0.8208	0.7502	0.8969	1.0001
aspartate	Amino Acid	Alanine and Aspartate Metabolism	443	LC/MS Pos Early	234	1165	134.04479	56-84-8	5960	5745	C00049	HMDB00191	0.8389	0.9617	1.0098	1.0578	1.2229	0.8404	1.2978	1.1187	0.9878	1.2743	1.113	0.8139	0.9495	0.9485	0.9824	1.0091	0.9592	1.3593	0.467	0.8686	1.1431	0.6914	0.9226	1.0325	1.4193	1.4266	1.212	1.0842	0.8689	0.8879	0.9723	1.039	1.0985	0.9909	1.0446	0.9418
azelate (C9-DC)	Lipid	Fatty Acid, Dicarboxylate	18362	LC/MS Neg	2029	1276	187.09758	123-99-9	2266	2179	C08261	HMDB00784	1.6216	1.1568	0.8869	0.9882	0.8775	0.8084	1.1081	1.1029	0.9543	1.1897	1.1023	0.6921	0.7913	0.8284	0.8105	0.8443	1.2002	0.7893	0.8137	0.9325	0.8967	0.9556	1.3459	1.2142	1.5212	1.0996	1.2581	1.3972	0.816	1.1502	0.8321	0.8697	1.0118	1.4778	1.0313	1.6242

Variable (vertical)	Explanation
BIOCHEMICAL	Biochemical
SUPER PATHWAY	Superpathway
SUB PATHWAY	Sub-pathway
COMP ID	Internal composition ID
PLATFORM	Analytical platform
CHEMICAL ID	Internal chemical ID
RI	Retention Time Index
MASS	Molecule mass
CAS	CAS number
PUBCHEM	PUBCHEM number
CHEMSPIDER	CHEMSPIDER ID
KEGG	Kyoto Encyclopedia of Genes and Genomes (KEGG) ID
HMDB ID	Human Metabolome Database (HMDB) ID


Variable (horizontal from column M)	Explanation
Fish ID	Individual Fish ID
GROUP DESCRIPTION	Exposure regime: Control, low/medium/high dose chlorpyrifos-methyl
Fish NUMBER	Number of fish from 1-36