BIOCHEMICAL	SUPER_PATHWAY	SUB_PATHWAY	PLATFORM	MASS	KEGG	Cef_6wkrec_13	Cef_6wkrec_14	Cef_6wkrec_15	Cef_6wkrec_16	Cef_6wkrec_17	Cef_6wkrec_18	Cef_6wkrec_19	Cef_6wkrec_20	Cef _2dayrec_21	Cef_2dayrec_22	Cef_2dayrec_23	Cef_2dayrec_24	Cef_2dayrec_25	Cef_2dayrec_26	Cef _2dayrec_27	Cef_2dayrec_28	No ABX_29	No ABX_30	No ABX_31	No ABX_32	No ABX_33	No ABX_34	No ABX_35	No ABX_36	No ABX-6wk_37	No ABX-6wk_38	No ABX-6wk_39	No ABX-6wk_40	No ABX-6wk_41	No ABX-6wk_42	No ABX-6wk_43	No ABX-6wk_44
phosphate	Energy	Oxidative phosphorylation	GC/MS	298.9	C00009	439698336	361610848	320184608	250323968	279164608	131876584	356377088	380111136	65996524	41877644	30520314	42286628	23073216	30603336	48558752	30490382	299851008	180286080	154355872	239283536	312114560	187184896	121259616	340188224	101602672	193842128	249295536	224241776	203918592	148582880	150303952	189875584
pyrophosphate (PPi)	Energy	Oxidative phosphorylation	GC/MS	451	C00013	133652	195115	104871	435894	155747	83078	325291	181762	5512	50259	26756	29454	12627		54819	8969	144095	410342	82859	105987	132485		49226	167914	60199	67277	93114	121604	62574	13005	65087	95637
flavin adenine dinucleotide (FAD)	Cofactors and vitamins	Riboflavin metabolism	LC/MS Neg	784.1	C00016	14852	12990	22607	6963	27477	9974	8456										11786	29529	22271	10672	13801	7623	13852		16942	23392	21329	17599	20837	8046	20317	23119
adenosine 5'-monophosphate (AMP)	Nucleotide	Purine metabolism, adenine containing	LC/MS Pos	348.1	C00020																	108017	144833	465346	104616	55740	219574	107212	124355	109263	105034	61203	119425	95698	127669	74937	126685
pyruvate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	GC/MS	217	C00022	333839	313025	190872	197036	227820	294752	205309	236409	902632	320699	519962	495835	415672	557911	404536	406796	216212	208926	217784	275329	345753	273022	305652	425648	141209	196552	189341	181583	210282	259423	297117	293631
glutamate	Amino acid	Glutamate metabolism	LC/MS Pos	148.1	C00025	17561144	16358094	15220174	14435193	16576845	14730346	18855594	20004370	8558963	5000154	6785934	7931701	5133238	6003830	6434238	7211248	12226224	10578514	13381795	13546232	22844920	13866681	15293764	17596836	10093941	15689930	15260211	14810247	18049162	14759936	12061021	14575289
alpha-ketoglutarate	Energy	Krebs cycle	GC/MS	419.1	C00026	113767	175650	53279	18667	80245	24436	50539	30661									208204	191125	240153	310490	626156	274816	261707	347029	52321	278426	128718	63542	603051	73020	6873	276289
glucose	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	GC/MS	217.1	C00031	24749388	42853740	88140384	31716566	114640864	55242772	41332660	38288984	5827142	4899872	3656554	2706532	2415491	3478466	3667807	4283231	195528464	149379056	140559280	145579040	83163768	45727312	73013656	91400232	124168664	126557872	146119984	134192464	128387352	83849440	124212104	118860824
glycine	Amino acid	Glycine, serine and threonine metabolism	GC/MS	101.9	C00037	49826796	33496200	27488636	44430388	29966488	33947696	34036468	37532888	47471480	34922104	39264836	43239056	34434676	26823202	27442812	27962560	20618946	18628348	19773246	15414908	22996572	25740314	24029338	54599728	17657980	23081318	17977272	16636246	18669942	21562336	27015632	29012644
alanine	Amino acid	Alanine and aspartate metabolism	GC/MS	115.9	C00041	237032416	206277104	195115056	261455904	222161104	218271328	213291904	227082240	119862448	71073944	108168288	150055072	100278232	78199040	58218360	56157452	138502624	137430304	134924384	109313136	139178304	126952176	140917456	275093088	121167464	155697264	124236416	138597968	118614320	150473152	220380848	174025136
succinate	Energy	Krebs cycle	GC/MS	247	C00042	942038	1350692	1394715	596233	556531	582000	397999	411920	169869	80302	109496	131007	90157	113125	30591	39341	949398	846604	1013052	964443	1226232	1554669	1048373	1618663	360991	949541	846295	881496	1088310	1035727	1364361	1249903
lysine	Amino acid	Lysine metabolism	LC/MS Pos	147.2	C00047	2159280	2051228	1750722	2242471	1384447	1867631	1784473	1627368	1487266	1019593	1116872	1403790	965885	1005134	951267	894403	1083834	987982	993049	1041009	1274948	1435998	1112756	1729071	1303878	1479467	1233759	1211969	1224843	1407749	1145002	1179196
aspartate	Amino acid	Alanine and aspartate metabolism	GC/MS	232	C00049	139495680	108545552	95190320	95880824	105796392	104408168	91870720	123586056	98375608	39845180	81392624	100292248	92455544	82926152	50907404	69570296	87325368	69914272	80234512	56014740	118714480	85094920	71203400	152976592	71400384	96423464	73748720	88236928	78418312	106635280	185332912	231024528
cytidine 5'-monophosphate (5'-CMP)	Nucleotide	Pyrimidine metabolism, cytidine containing	LC/MS Pos	324	C00055	96849	61160	29125	15810	17851	14180	31498	54679	37835	25440	43015	33979	17851	30082	72031	33474	126174	148287	215044	106300	68396	363600	93120	105317	124692	160547	107096	133666	99861	127844	62335	160902
flavin mononucleotide (FMN)	Cofactors and vitamins	Riboflavin metabolism	LC/MS Neg	455.1	C00061	22882	18948	22048	9363	23750	10249	17655										17563	24569	16031	28242	25398	10834	15834	12796	13477	31091	21624	16681	33663	12269	11309	27382
arginine	Amino acid	Urea cycle; arginine-, proline-, metabolism	LC/MS Neg	173.2	C00062	602190	469347	449469	658451	350548	395133	465220	435657	112518	73234	114003	129191	103350	90720	72630	59870	230324	118222	122496	118838	189563	309716	187910	385025	229525	367772	258882	174038	268514	304751	188326	144301
glutamine	Amino acid	Glutamate metabolism	LC/MS Pos	147.2	C00064	1816138	1661780	3039880	2668737	2894251	2905966	2176486	2190680	1531439	2907109	1855662	2539426	1801371	1565993	1067459	883448	1113528	1707535	1774428	1656114	1190496		838812	515723	1978331	2304427	1840379	1798705	1168156	1255713	2355267	605677
serine	Amino acid	Glycine, serine and threonine metabolism	GC/MS	204	C00065	64111896	45214856	42791860	59873900	45426716	54052720	47594192	52379840	41933000	30447714	24412858	38574092	28785688	20757114	21192484	25384908	29684800	25638320	29962626	22979806	27400878	32132706	33199460	73083648	25457918	35018376	15981335	20068442	21435472	29525622	34756572	35356240
methionine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	LC/MS Pos	150.1	C00073	12559315	11014073	10450290	14840525	9388996	11629384	12724677	10946518	3280333	1832738	2689664	4201396	2976344	2469347	1620530	1423966	6669316	5287987	7286450	6513612	6321052	7367528	6738130	11782066	6691311	8566289	6028059	7517917	7399030	7545538	7597276	8556197
ornithine	Amino acid	Urea cycle; arginine-, proline-, metabolism	GC/MS	141.9	C00077	622999	739250	440771	387367	620604	564375	325099	641086	841559	353205	253536	506799	427560	382509	453968	321423	1944707	932505	1438440	1522659	2092793	1329776	918025	3778862	1109880	1620111	1871429	1665672	1200688	1534180	1704254	986566
tryptophan	Amino acid	Tryptophan metabolism	LC/MS Pos	205.1	C00078	7891250	7174166	5781126	9129483	6301890	7982192	8183361	7257663	5577814	3380797	4222610	6464807	4454240	4040236	2865446	2672728	5466136	4344672	5511393	5319995	5079284	6551608	5674588	10475526	5756675	6370927	4337524	5182011	4983303	6740821	6905481	7417671
phenylalanine	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Pos	166.1	C00079	35152808	30478014	30254774	39693644	31163994	36077512	32732720	32282768	17348198	11119792	14405510	22527792	15530076	14239892	9575875	8427526	24868456	20995266	24331592	22804164	22700336	28229010	24429330	42108756	23966006	29323168	20702494	25622894	23126468	27283042	28408214	27452942
tyrosine	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Pos	182.1	C00082	16321829	13589889	13007934	18730654	11676443	15775193	14469777	12905053	6816469	3969426	4927833	8414710	5722256	4620285	3405442	3051404	9345690	7980500	10035000	8907898	9963764	12654611	10293325	17030110	10034495	13479296	9014445	11090025	9982289	11816593	11679265	12100267
sucrose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	361.1	C00089	790160	581284	944577	1013161	770026	523461	570890	1064332	44282912	9651565	14525025	6212132	3372825	5979246	17645074	22429214	665105	438630	617538	459506	523003	653567	614559	692424	437529	501518	597784	794846	514694	766678	541088	549789
glycerol 3-phosphate (G3P)	Lipid	Glycerolipid metabolism	GC/MS	357.1	C00093	1470543	1295605	1968595	1703423	1814770	1752569	933985	1392854	886432	519426	583368	816958	811035	514958	562056	564089	921098	820348	848860	1002549	806619	896852	981951	1526157	1631727	1411364	1670878	1579825	1584771	1411758	1104770	932143
fructose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	217	C00095	2910224	4479057	6415431	3574735	6736038	4321796	3501195	3660276	16586432	26269682	8337449	4663918	4500496	5867599	8143993	11648102	9152119	6488190	5272439	7219274	3462815	1584060	2751032	3200996	5325023	6249190	5553710	6728505	4561542	3487767	4564632	7298672
cysteine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	GC/MS	218	C00097	3406320	3988672	4320679	4361967	3570469	3738485	3475019	4241970	4865942	3321805	2838089	4108487	3168935	2735431	3117338	3191321	1767793	1346037	1474369	1712530	1288841	1333029	1419558	3453964	1667268	1921964	1436872	1340808	1350820	1492617	1521663	1439161
beta-alanine	Amino acid	Alanine and aspartate metabolism	GC/MS	174	C00099	1787084	2498760	1193784	532469	2736845	1940052	656193	941882	146784	105787	74749	227643	173910	185563	132982	80642	632377	451884	487752	635435	1158563	625916	438048	684020	631184	446580	749631	747332	657543	677231	995753	245347
uracil	Nucleotide	Pyrimidine metabolism, uracil containing	GC/MS	241	C00106	23725528	18051360	10665852	10198969	10306990	7684457	15850973	16133354	1684905	1549587	1042005	1739340	1362639	955111	804920	955825	13243161	10560612	8502652	12883516	16381122	11262106	11851854	18561190	9797234	13696140	10735306	11249196	14575117	9767503	13149634	16545918
alpha-ketobutyrate	Amino acid	Cysteine, methionine, SAM, taurine metabolism	LC/MS Neg	101.1	C00109	4997	10857	7788	10918	4958		8707	6669									9089	7219		9591	25513	16193	13431	17384	4017	6181		7429			4756	11259
glycerol	Lipid	Glycerolipid metabolism	GC/MS	205	C00116	77810792	58357996	48124264	28602306	42893972	29959392	39580004	29582262	29089556	13195328	11068283	8671694	7974522	6376132	20163278	24395534	43478980	20034160	23556594	29288592	65160760	66764120	22939682	36241184	38828344	19728748	228433088	59490816	23072920	43524312	156047664	61575644
ribose	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	204	C00121	12831596	11766417	5512026	5550057	7542980	6360602	11898790	10915633	2433722	3999935	1421563	2502827	1877267	1446374	391375	1132736	16547035	9982831	10484985	13622965	21236478	9459571	9578006	18380632	8089265	13806957	11603248	11592440	11145147	8540434	10029616	20580310
fumarate	Energy	Krebs cycle	GC/MS	245	C00122	4501603	3760140	3908371	4951380	4150058	4166944	4032298	4710332	2770961	3235773	2729090	2991864	3103289	2348402	3137382	3046884	4436374	3589870	3742716	3670012	4035066	4091367	3051058	3963322	3550307	3577738	2963446	3368872	3491772	3310529	3266249	3557218
leucine	Amino acid	Valine, leucine and isoleucine metabolism	LC/MS Pos	132.2	C00123	59337552	49053724	48518860	61912680	46253780	56216204	54947592	53255004	31288318	18299788	28194882	39831808	27551290	24154740	17278212	17029338	34575660	28680982	35126652	29127672	29819550	36023248	34878124	62835168	34720556	41160680	26285504	31015498	30316450	37563460	41091300	40289768
histidine	Amino acid	Histidine metabolism	LC/MS Neg	154.1	C00135	115892	94162	76887	128046	113807	95152	112809	116411	43825	45408	56706	51172	48796	42521	32155	41623	86265	84960	77240	62103	79416	92282	85133	138102	60185	87785	65060	59028	65522	80180	107709	103167
myo-inositol	Lipid	Inositol metabolism	GC/MS	217	C00137	1437044	3597251	2770419	4070641	1545537	1931007	1827982	2788683	72844640	7813175	38794924	48372272	30905080	29904948	17220506	39011464	3848507	2897410	2495996	3360244	2830519	5580657	3260521	6860105	3008472	2806187	3317489	2317029	1873935	2766584	3624399	2557267
N-acetylglucosamine	Carbohydrate	Aminosugars metabolism	GC/MS	245	C00140	44227	51243			194023				166124	139592	90840	150479	75455	123163	124583	136599	880545		959849	1032191	1134440	702006	1055895	2027058	396452	1044309	1278329	1481519	1113463	1092072	1179009	974325
3-methyl-2-oxobutyrate	Amino acid	Valine, leucine and isoleucine metabolism	LC/MS Neg	115.1	C00141	162107	129790	102926	109517	88751	54297	115779	60871					6114				98673	84879	100952	92022	92682	99209	93399	165295	20164	78947	33041	23598	77516	39666	36659	87594
adenine	Nucleotide	Purine metabolism, adenine containing	LC/MS Pos	136.1	C00147	31895	32118	23667	59531	30673	34092	50267	52324	31621	29930	55263	94331	79064	47621	39711	34467	974954	599069	3574224	1756377	152165	2051067	391561	140606	1164125	513168	404034	224579	101178	354913	1579950	834272
proline	Amino acid	Urea cycle; arginine-, proline-, metabolism	LC/MS Pos	116.1	C00148	8807125	7426488	7417357	9532923	7407457	7875408	8578953	8781638	16008559	14367233	14402421	15921179	12283416	11316547	13335190	14817403	5036464	4712730	6322041	4772412	6052133	6583155	6715253	11605437	4838557	6317143	5131356	5286584	5734815	6339096	6398388	6460556
malate	Energy	Krebs cycle	GC/MS	233	C00149	420942	718513	577026	460619	303118	383813	322991	337028	223919	118976	179870	300758	228993	168810	140717	107983	1387151	1169496	1062445	1300871	1031451	1317047	1039479	1624243	885145	952349	705976	749654	551821	726409	1003779	1122321
asparagine	Amino acid	Alanine and aspartate metabolism	GC/MS	231	C00152	743276	556270	481844	1344513	751178	1432511	1938031	1550517	4198953	3609644	2160718	3103955	1432718	1411828	2017752	2925531	825944	344684	600851	836405	731870	372523	1288983	919641	677425	1346089	739030	836333	791106	685568	900646	1271074
citrate	Energy	Krebs cycle	GC/MS	273.1	C00158	1638310	2393894	1536416	1041186	1510683	1300504	1466216	1689345	1473724	1138111	1729000	2430891	1013753	1150447	1994420	1363010	1256688	2021196	1518023	2809347	1363090	979264	947624	1229397	1638015	1462746	1167389	1289911	815051	795396	1700254	716266
mannose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	203.9	C00159	4218142	6215838	10169831	7088913	7043984	4150253	7233680	6761130	3595416	6235791	3299603		3752608	2978125			13904222	9556781	8719482	12402979	5531769	2761628	5449823	6991488	6409385	8276963	7474796	8980346	4900855	3894620	6138702	9245633
glycolate (hydroxyacetate)	Xenobiotics	Chemical	GC/MS	177	C00160	888065	702134	778284	650985	964786	821094	740533	841793	201276	143559	235920	212504	228361	152806	123920	127555	773034	897138	927545	808129	688766	514310	744020	501974	800267	937188	690163	687016	1036911	629573	805674	905768
phenylpyruvate	Amino acid	Phenylalanine & tyrosine metabolism	GC/MS	293.1	C00166	305969	156498	95809	97556	169683	119688	120385	95014									226105	157717	207521	185507	229924	190005	160987	290006	53669	157144	78110	129739	180355	117950	70106	141597
beta-hydroxypyruvate	Amino acid	Glycine, serine and threonine metabolism	GC/MS	221	C00168	51678	66619		69966	68763	57297			91940		110601	76513	44768	85349	65317	82358	116072	69470	89950	74806			91717	81070	72431		75519	89204	59247		106063	
5-methylthioadenosine (MTA)	Amino acid	Polyamine metabolism	LC/MS Pos	298.1	C00170					78054	87547	24714		20001	39091	13533	22380	28899	17757	17847	19707	37043	46481	44793	57700	91031			41206	53214	49598			22530	28508	48715	59351
thymine	Nucleotide	Pyrimidine metabolism, thymine containing	GC/MS	255	C00178	1888456	1639224	2085391	1927451	2010857	1172664	1605904	1518341	486632	165047	331723	265502	230540	280851	306066	259748	1968510	1563286	851288	1638289	1970196	950162	1293565	2650016	828985	1544145	1408579	1266358	1503821	995567	2139733	1849968
agmatine	Amino acid	Polyamine metabolism	GC/MS	174	C00179	767065	483787	422556	428832	466815	677189	370863	470526	186351	86610	115749	208074	169993	195949	93839	167927																
arabinose	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	217	C00181		11500529	8205872		19735944	9225177			2500524	7869680	2143602		1422711	1737827	7228916	3804529	24081642	31731976	48070500	22306906			9546035	11989614	28745238	10911062	36238076	36420228	9043767	5587297	6948064	10366730
xylose	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	204	C00181	4083851	4593983	3692399	1846495	4121443	2833762	3344795	3230679	2896216	2880512	3140881	3128950	1861834	1572304	3418745	5771458	6468780	6052427	7199524	7345441	4619478	1813441	4626826	4739368	6024097	8575696	7082538	8584015	5417739	4052853	6650891	7522424
valine	Amino acid	Valine, leucine and isoleucine metabolism	LC/MS Pos	118.1	C00183	25135100	20881570	19797884	29993402	19664882	24598530	25457722	24059104	15306499	11129344	13247425	19417346	13937264	11956607	9821141	9023676	15180120	12709678	15519527	13040826	13616573	16933486	16676226	29410646	14335502	16319768	10920745	12866946	12542625	16561590	17403384	20097350
1,3-dihydroxyacetone	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	GC/MS	103	C00184	642119	461423	241864	523421	291683	477232	513057	407031		123229	94990	158135	92953		128658	187233	913122	540745	764411	550911	679783	488599	569521	787783	373211	595608	189928	527644	419657	434316	252344	634670
cellobiose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	204	C00185																	10852526	5085386	6238301	8005872	9314080	5972807	11199141	11731378	4863204	9947335	7473760	11068079	7694919	4676948	13105744	4369935
lactate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	GC/MS	116.9	C00186	12522612	20853498	11686347	24260686	14222456	16160322	10444852	13742455	490864064	92333112	377568576	249667984	313554496	256328208	363655456	440791744	10163543	13543162	13430161	12320942	10513706	14867570	18377318	35920680	18693196	14026304	19629846	15328838	8203447	13696140	22338612	23581844
cholesterol	Lipid	Sterol/Steroid	GC/MS	329.3	C00187	6581307	6784617	6782713	8809315	6607878	6914914	5855433	7082336	4430198	3718189	3919818	3963446	4078240	3285978	2177532	3450677	5653792	3549259	4918138	3782711	4990182	7565901	5310149	7934501	4414427	3836416	3828635	4335326	2838149	5318995	4848697	4137960
threonine	Amino acid	Glycine, serine and threonine metabolism	LC/MS Pos	120.1	C00188	1641977	1466018	1295771	1660595	1281305	1490685	1398382	1462945	2630298	2903704	2073058	2459616	1861381	1812632	2353606	2474990	1299423	1116686	1262217	1096236	1125506	1262389	1416520	1999483	1011324	1360704	1055336	1137687	1142282	1257895	1459859	1385389
ethanolamine	Lipid	Glycerolipid metabolism	GC/MS	174.1	C00189	4200827	5363956	1324346	962483	8536124	6831820	2724075	5239150	3161667	1681963	1801253	4567793	3509337	3208620	2340511	1713126	1010818	873837	964259	1761505	1592283	2219411	1794498	3684856	1420996	911412	1101839	990545	1008036	1825204	2519836	736681
glucuronate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	GC/MS	217	C00191									12599914	13101332	11220253	13250913	16249167	12674703	13036962	17543380																
adenosine	Nucleotide	Purine metabolism, adenine containing	LC/MS Pos	268.1	C00212	70173	56664	37427	43269	45991	65473	61691	90129	19407	43391	25803	21972	39192	22849	40151	22261	199081	232304	493718	248095	169039	399874	605507	92188	303215	209224	206914	177076	170712	263614	634405	369190
sarcosine (N-Methylglycine)	Amino acid	Glycine, serine and threonine metabolism	GC/MS	116	C00213																	847455	1142490	786724	1075832	475200	741739	2014920	1436368	397389	244009	387057	599062	338213	210728	276439	416880
thymidine	Nucleotide	Pyrimidine metabolism, thymine containing	LC/MS Neg	241.1	C00214	17335	11940	17303	27044	19092	16631	20032	25529	26354	31001	8028	4550		4225		6528	53983	35940	30954	45985	32675	57523	44436	72463	17799	24792	9951	16561	13018	17885	45875	29911
arachidonate (20:4n6)	Lipid	Long chain fatty acid	LC/MS Neg	303.4	C00219	3205578	1722302	2792908	7723009	3086999	2267486	2816508	1960836	575045	1535891	1676141	1226593	995466	721105	652128	1546641	6000249	7543136	5794718	4217680	3834332	6049778	8347846	8523307	2659484	5690071	2214393	2523453	2631743	2290483	3815400	5596042
acetylphosphate	Energy	Oxidative phosphorylation	GC/MS	211	C00227	1949684	1694778	1949572	986281	1615942	1140393	1427548	1493494	544990	508560	445765	772220	462167	277734	484762	266448	1233118	1478021	1266432	1321190	889407	1067506	1027746	1669279	1187857	1048709	1359567	1185460	961638	908069	1406654	739135
4-methyl-2-oxopentanoate	Amino acid	Valine, leucine and isoleucine metabolism	LC/MS Neg	129.2	C00233	863603	795509	694607	645636	583195	349102	660183	366007	4873	5835	7636	17118	21799	12386		3845	565562	520724	543160	434678	477902	576900	566747	769963	115643	506121	225916	179575	480341	222468	216384	431313
2'-deoxycytidine 5'-monophosphate	Nucleotide	Pyrimidine metabolism, cytidine containing	LC/MS Pos	307.9	C00239	24544	39736	65004	73641	56745	65526	42530	28687	90295	28373	70253	49393	42928	75353		37962	262199	246708	206270	157632	103274	123285	190202	144968	80910	79299	32137	94100	51494	55816	174212	110858
guanine	Nucleotide	Purine metabolism, guanine containing	GC/MS	352.1	C00242	878462	633881	330451	1385597	587631	979631	849814	1754218	498333	202616	247923	149676	171435	212852	173204	523455	1821358	1510279	1805976	1100259	745958	1945398	1378905	1952430	1220310	1273838	826856	1554681	808773	1749673	2373835	2069592
lactose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	204	C00243									4312524	92704680	4727248				49401304	5769259																
taurine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	GC/MS	254.1	C00245	2514654	1948203	5049407	4779086	2115781	2292342	3291667	4759614	461275	238803	262573	525249	341063	281086	139725	217863	1556060	2260793	1643327	735015	756251	987514	427272	1085517	3033677	885713	788706	805232	814785	1564804	2616760	419984
palmitate (16:0)	Lipid	Long chain fatty acid	GC/MS	313.2	C00249	28308414	24845868	19188552	13237983	19302896	15768877	16016504	10946388	3076142	4313010	3984932	4029982	3973156	3791441	3123971	3235075	19029280	8325021	13427134	13932424	37212824	45032352	14507012	20022572	22683152	11013942	167194880	27089456	12050269	23868770	64646320	22297392
pyridoxal	Cofactors and vitamins	Pyridoxal metabolism	LC/MS Pos	168.1	C00250	132058	94018	128096	147610	111808	137675	120923	103415		17320		56926	45031	48998		30349	154226	208712	169660	185403	182857	171863	160597	150389	136756	136685	137070	133673	167243	143825	101969	128539
nicotinate	Cofactors and vitamins	Nicotinate and nicotinamide metabolism	GC/MS	180	C00253	13432521	11764963	11358137	10031592	13669531	10857682	12100858	10990818	2149850	716892	1561972	2069920	2009477	1582016	1034334	1106656	7864257	8154048	8153111	9855585	12226665	7685579	7367956	9226730	7477140	10420887	9449327	9047925	10575652	8057129	7547882	10754710
riboflavin (Vitamin B2)	Cofactors and vitamins	Riboflavin metabolism	LC/MS Pos	377.2	C00255	213292	175067	145265	177829	154890	196893	277873	231011		20187		28351	21497	19195	20027	31723	168926	112292	122467	138397	360573	255850	242983	372281	118609	160677	170201	132816	170278	227205	150640	209378
gluconate	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	333	C00257	692702	1220262	413839	734960	664001	562791	745787	699875	27528772	26370944	20113806	23292268	26555570	20584578	25407530	24287586	789040	1127869	922976	988765	911449	432834	919274	328428	650505	888984	799477	549036	1037280	672398	634607	1125102
glycerate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	GC/MS	189	C00258	2823158	3124591	2845332	3217723	3756869	4342316	2963387	4051529	5123004	997359	3113407	3063192	2265252	1671107	2750176	4528476	3281067	4001317	4835898	3307582	2428588	3487920	3410807	3872349	3279653	3379734	2263590	3418653	2502458	2899156	3596257	2612790
hypoxanthine	Nucleotide	Purine metabolism, (hypo)xanthine/inosine containing	LC/MS Neg	135.1	C00262	211239	186448	238705	173726	224514	190674	239477	201893	53732	18568	48347	35070	28930	30361	20539	45125	228055	238707	151302	237127	286649	247658	208014	201860	190166	246100	262962	260034	221280	177903	426682	331771
homoserine	Amino acid	Glycine, serine and threonine metabolism	GC/MS	218.1	C00263	1864985	1964224	2102486	1733608	839816	1111961	2127222	2062056									849345	771614	898460	903706	1156604	1267764	1634809	1072302	741803	1109054	1709055	1920039	2021493	1419183	1113613	1022756
N-acetylneuraminate	Carbohydrate	Aminosugars metabolism	GC/MS	245	C00270	294459	1671897	426511		1002296	808597	315641	502215	2165713	2213775	2251054	2581509	2294992	2111317	1956287	2277229	2351221	148050	1511272	907835	1209574	934772	1562386	6861755	1078655	708219	2022025	2422681	1123389	2137753	2458204	1031348
mannose-6-phosphate	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	387.2	C00275	273504	401985	552035	181082	743493	255095	114615	157099									201539	586950	458213	1044447	147465		31033	53853	480452	530519	750327	466870	687253	181991		173726
orotate	Nucleotide	Pyrimidine metabolism, orotate containing	GC/MS	254.1	C00295		111119	66090	85674	121897	69601	54006		1709322	1248519	1255901	1199522	867036	921346	1281419	1441654		155505	35846	89465	66496	41714		32889	98251	65866	108967	115378	83222	111407	77672	52497
quinate	Xenobiotics	Food component/Plant	GC/MS	345.1	C00296	20895514	14993993	222075	167461	131850	184451	77319	136068	32455452	28473892	27605752	28846212	5056841	6760860	30974308	34564940	196243	97963	93202	101659	56950	85995	89841	139338	82523	106465	183689	138809	83051	111787	73834	137877
uridine	Nucleotide	Pyrimidine metabolism, uracil containing	LC/MS Neg	243.1	C00299	391908	208712	107671	163958	108843	108194	489207	435256	9147	49083	5867	10473	10274	3114	11014	7918	230814	166824	172649	196757	326435	525681	384223	438733	140097	182490	98828	148746	190592	193390	211654	334499
creatine	Amino acid	Creatine metabolism	LC/MS Pos	132.1	C00300	3983995	4093164	4725146	3599672	3144146	3561040	3164091	3997973	2770922	2323369	2372424	3971233	2809242	2328115	2018544	2401110	1256985	1520437	1486730	2210340	1160192	2450929	1719633	3074536	2129480	1645890	1435553	991649	1025666	1175639	1658778	1182508
ribulose	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	306.1	C00309	276999	471458	346596	265480	546956	426897	317794	235733	613934	161333	323978	441286	609549	422853	434243	490270	679837	822902	1138877	671951	384715	297685	463323	475964	738776	380663	616545	815960	426054	295583	365998	405971
xylulose	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	306.1	C00310	43199	88638	106600	71715	88643	58582	78349	46457	557884	106404	515385	572286	558309	439892	275661	576556	88523	133619	57267	96850	64591	68804	93403	56519	115713	86739	71386	97608	40368	74565	60341	51467
spermidine	Amino acid	Polyamine metabolism	LC/MS Pos	146.2	C00315	2698612	1707777	1216603	4512253	1001188	2041975	3163575	2902013	303728	367583	247909	367523	355366	302731	280426	192332	2409471	1229347	1643708	1792806	2946612	4141358	2065233	3919972	695573	1559050	397513	1076003	1415250	2039368	908422	2995776
sphingosine	Lipid	Sphingolipid	LC/MS Pos	300.2	C00319	33497	85328	83676	47553	39528	124538	67305	191796	455994	111911	116956	515335	510607	436492	267708	169061	120278	93557	171181	302562	534466	645535	371792	477003	155207	206317	113314	251144	119119	359955	332746	170046
citrulline	Amino acid	Urea cycle; arginine-, proline-, metabolism	LC/MS Pos	176.1	C00327	289034	231853	240379	210720	315465	387189	680607	564226	258310	152275	125062	134229	110354	100154	138368	140781	7103177	5857139	7517334	5932316	5227812	5503933	3669868	4779611	4376217	5789339	4192114	6138157	3240472	4160805	5403133	6147360
glucosamine	Carbohydrate	Aminosugars metabolism	GC/MS	203	C00329	156103	122619	132295	153168	81030	137440	114282	111250	117459	2360717					118096		329362	299204	231015	225977	475379	368513	321747	631156	309716	329174	321625	289952	328906	183029	564772	535881
2'-deoxyguanosine	Nucleotide	Purine metabolism, guanine containing	LC/MS Pos	268	C00330	55598	58085	149525	109364	91817	122147	100388	90463	353304	349145	76041	26377	29615	77256	20751		386945	401064	291496	269221	90765	203842	388284	242953	146958	130526	77370	172823	94668	72382	419626	274634
gamma-aminobutyrate (GABA)	Amino acid	Glutamate metabolism	GC/MS	304.1	C00334	363113	678889	1065333	535664	1918774	1892245	668948	1207308	166681	112379	95432	158372	121530	115173	108878	141505	45573	52533	43588	79824	78301	62640	70495	117929	91592	43907	99945	114467	60194	110300	386967	94737
thymidine 5'-monophosphate	Nucleotide	Pyrimidine metabolism, thymine containing	LC/MS Neg	321.1	C00364	20860	4582	33624	42749	29538	19231	32211	12515	20052	7776	10238	7899	5188	6114	8331	13581	94305	152839	99723	89390	53018	59268	72082	58541	36079	38866	15375	31769	25122	23576	42956	56185
urate	Nucleotide	Purine metabolism, urate metabolism	GC/MS	441.2	C00366	120971	32515	47531	56215	56461	68538	57411	113996	427136	390104	263740	286136	365028	291516	596524	402220	103013	85857	100869	88424	125036	142287	100679	130847	77669	71185	67550	64114	89972	59222	47940	106148
xylitol	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	217	C00379	104915	202575	292756	328101		156935	256106	105002	5149461	3459378	4000726	3898157	3691008	3435999	3285254	4128626		242614		108036					328853	164112	126334	106001	129495	119771		164258
cytosine	Nucleotide	Pyrimidine metabolism, cytidine containing	GC/MS	254	C00380	247336	205868		134925	97153	87186	224790	248034	2184733	499437	1338041	1695608	1591435	1248203	1283527	2327701	336520	238244	114663	243704	249063	96206	181284	598913	137155	204907	181904	192374	272797	333044	364224	319383
fucose	Carbohydrate	Aminosugars metabolism	GC/MS	204	C00382	559274	1182419	1779091	1003583	1892788	1381525	504220	936571	2065932	1843581	1392149	1773074	1851826	2188904	1521102	2043251	2323588	1643128	2931560	2297907	1590080	1336466	2291615	6301020	1613926	2081001	3244766	3375749	1251452	1727691	1835015	1699187
xanthine	Nucleotide	Purine metabolism, (hypo)xanthine/inosine containing	GC/MS	353	C00385	5932489	4207786	2408051	1752916	1781663	1300467	6077753	5559512	375007	1554023	234735	641839	582675	350382	1318555	1265149	5327918	3854564	2821469	4424107	6866225	5257512	5152531	8564541	2656121	4542508	3628913	3052008	5343709	3339221	4059550	5544559
guanosine	Nucleotide	Purine metabolism, guanine containing	LC/MS Pos	284	C00387	244716	135428	97035	140682	118499	148802	279140	438613	39054	215324	15921	42346	15621	14626	50046	16554	163457	190514	140448	105235	169499	262711	509695	295781	218440	224119	162754	288174	386875	385546	389119	381177
histamine	Amino acid	Histidine metabolism	GC/MS	174.1	C00388	734103	271318	223494	717347	1044689	772180	445477	683578	315920	234416	111116	218431	279368	255666	232287	259607	454028	450543	387260	306323	337418	351764	324494	634949	320225	433056	340949	349699	1243014	1516782	552511	187052
mannitol	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	319.1	C00392	101765	119105	554123	487597	137219		215746	132214	38838916	28450446	33231462	33019654	32687146	27614752	30946834	33672760	222403	107663		173159	195304	289367		209853					136287	140624		331692
isoleucine	Amino acid	Valine, leucine and isoleucine metabolism	LC/MS Pos	132.1	C00407	34782860	28580502	24407980	33408256	26248374	32136312	31332890	32594976	21231526	14033278	18868494	25557114	18609928	15582837	12420627	12750544	20735806	16908274	22601360	16981780	17953978	22971652	21807514	35371712	18629116	23201278	14210464	17949174	17731954	23444276	23617626	25233126
pipecolate	Amino acid	Lysine metabolism	GC/MS	156	C00408	2260884	1848982	1269139	1195621	1462633	1409494	1109475	1127308	233010		195757	190012	166571	115851		139841	963345	944390	1451448	1370531	1235026	926304	971795	1284007	1445745	1844722	1668516	1674269	1909873	1755725	1595610	1305577
5,6-dihydrouracil	Nucleotide	Pyrimidine metabolism, uracil containing	GC/MS	243	C00429	482269	337697	1457406	1058233	876654	787990	2434587	2161158																								
5-aminovalerate	Amino acid	Urea cycle; arginine-, proline-, metabolism	LC/MS Pos	118.1	C00431	1898425	2306103	54939888	57067912	48344620	55143360	53319408	51328580	192360	199081	215270	248867	280540	216802	236482	197574	3121255	3506104	6101499	3615016	6973172	5297257	21626198	7867317	6350682	9039657	4044039	5012240	11875501	9184348	16245520	7285558
arabitol	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	307.1	C00474		66875	39707	30949	51068		50390	55303	3559136	2705161	2891496	2845192	2849230	2374489	2602366	2975871	41448	30370	42278	54398	34689	40547	44988	68576	32950	49694	71705	47110	25940	58297	50669	33053
ribitol	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	217	C00474									684813	501956	573898	578792	523505	414276	429256	599074																
cytidine	Nucleotide	Pyrimidine metabolism, cytidine containing	LC/MS Pos	244	C00475	1410155	999105	316775	387768	302415	496165	1685233	1682847	103127	434786	91288	134812	110343	75181	65261	82303	521971	549905	423711	432637	531668	558266	614534	663242	460698	354322	306750	476196	443059	485561	507059	878591
sinapate	Xenobiotics	Food component/Plant	GC/MS	368.2	C00482	107865	71805	81925	106177	69500	84078	181455	170961	802486	485472	418682	590137	602372	473207	409149	600375	73969	58360	50608	53572	35847	50873	55204	18170	48460	79512	60089	125703	59811	75219	58092	
tyramine	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Pos	138.1	C00483	23470	58106	18010	16365	56776	57385	19360	24246	16212	7770			12117	7660	10137	15155	27121	12600	34499	25339	20688	21951		17002	23080	16571	42084	66154	50675	18275	114803	135841
glutarate (pentanedioate)	Amino acid	Lysine metabolism	GC/MS	261	C00489	26839		26167	70671	31009	31893	66246	33207	14915	15402	27151	14859	14690		25670	18129	68738	51386	55209	44009	51384	33779	63917	45756	64896	51789	88722	80539	63585	56185	59876	53235
cystine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	GC/MS	145.9	C00491									1186317	1307825	767330	1072028	928508	569290	946325	843989																
raffinose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	LC/MS Neg	503.2	C00492									1051737	4388047	675263	184446	90466	184258	2377795	1691800																
shikimate	Xenobiotics	Food component/Plant	GC/MS	204	C00493									14599642	12266544	11906779	15581593	4442892	4238856	15459255	17524654																
biliverdin	Cofactors and vitamins	Hemoglobin and porphyrin metabolism	LC/MS Pos	583.3	C00500									63020	72169	51900	119703	181037	190131	84362	72864																
xylonate	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	292	C00502	654272	1151146	299981	273292	100541	65557		45774	5115384	4545199	3796162	4586700	5553498	4262467	4826095	4483052	77680	92413	148323	92873	59694		67557	75211	67931	73852	89476	90036	64896	64518	69112	76357
erythritol	Xenobiotics	Sugar, sugar substitute, starch	GC/MS	217	C00503									1473886	724325	1223780	941514	1132825	1160765	857884	1417087																
rhamnose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	204	C00507	1447054	1993268	1866290	1301963	1943443	1852031	1609658	1426401	1628872	1092767	1221114	1289933	1191766	1060602	1184291	1224951	2747478	2486175	2663230	2007807	1483011	1250086	2349841	2365323	2213592	2271574	3141318	3541911	1861819	1401236	989660	2007551
naringenin	Xenobiotics	Food component/Plant	LC/MS Neg	271.1	C00509	15071	19961	37556	25251	56367	41146	26270	20020	5797	5673	9114	6055	4812	4473	3477	7710	8598		6719	4862	5796	2926	6907	8122	5711		9372	8610	4828	4848	6377	5004
hypotaurine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	GC/MS	188	C00519	615540	611632	282594	262399	497699	613253	463423	579652	354760	321866	225678	451938	171126	321939	416500	255083	149032	78666	105491	149199	235798	343617	266429	503588	420228	128027	465713	157455	207630	313906	349732	99860
2'-deoxyadenosine	Nucleotide	Purine metabolism, adenine containing	LC/MS Pos	252.1	C00559																	228407	155526	217225	175339	81068	89507	392418	117691	78627	107294	74484	48102	64713	44810	543998	146866
N-acetylglutamate	Amino acid	Glutamate metabolism	LC/MS Neg	188.1	C00624	186986	132176	118589	106452	139886	115785	180852	161316	7066	6849	10561	6136	4194	4493	5469	10055	139068	138557	150993	140538	227301	139813	193946	184805	124700	185885	192634	192873	232939	152863	220077	246921
gentisate	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Neg	153.1	C00628	26034	35924	30218	20833	49964	38324	26583	16743									41634	50211	52289	43967	15817	11840	38355	19796	45345	47736	39862	43725	51726	28006	28914	33494
p-hydroxybenzaldehyde	Xenobiotics	Benzoate metabolism	LC/MS Neg	121.1	C00633	9034	13797	9072	12868	8604	7870	8101	9363								6316	11450	11651	10632	15286	13261	16122	10236	9541		12072		7613	8073	11252	8393	8406
4-hydroxyphenylacetate	Amino acid	Phenylalanine & tyrosine metabolism	GC/MS	179	C00642	12411649	7368805	1637463	2363614	185720	260759	4023715	4989864									166474	320633	341860	279343	445811	855813	575214	346755	146122	1018177	691277	1079241	312845	267442	1443281	520217
glucose-6-phosphate (G6P)	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	GC/MS	387.2	C00668	2035982	3054910	4967366	629758	7584994	2088229	762604	1059718									1869594	6040941	3715534	11382690	439444	57325	158659	100358	5044708	6409983	8951394	5456907	7582958	1420925	472840	527761
glycerophosphorylcholine (GPC)	Lipid	Glycerolipid metabolism	LC/MS Pos	258.1	C00670	42307	70174	789379	564201	384641	444508	338204	351363	299110	73927	122271	230328	148469	167853	117069	121944	316753	476568	365150	554501	96463	446571	365294	573988	800271	462357	607539	276915	302015	343017	352004	333184
3-methyl-2-oxovalerate	Amino acid	Valine, leucine and isoleucine metabolism	LC/MS Neg	129.2	C00671	541594	370625	336926	363937	278778	191400	369155	194515			5258	6989	17403	6525			317808	269218	295766	262347	242183	279063	318215	462962	56207	240746	114681	81540	284529	140175	124159	257864
cholate	Lipid	Bile acid metabolism	LC/MS Neg	407.4	C00695	227603	265826	1072301	919365	324900	282082	1039643	1121394	1301056	25684	218251	345549	227077	360383	28273	169903	1328725	573685	2165498	639451	2147997	620027	1069248	8971901	3893753	787148	678955	2683004	980054	2381784	1991622	336582
oleate (18:1n9)	Lipid	Long chain fatty acid	GC/MS	339.2	C00712	13535082	11801988	10227002	5035148	9486678	7259506	7598465	4969438	1100766	2029270	1320170	1726428	1376688	1124065	717096	917928	8861736	2989652	5366558	5894196	14673754	22006072	4569201	6135890	11138650	4034361	90453416	15907589	4406903	11096911	38591284	10263425
squalene	Lipid	Sterol/Steroid	GC/MS	69	C00751	2437957	2160726	1783529	2095485	1988651	2291756	1804966	1365385	2125107	2225819	1506208	1421874	1564889	1448677	1565565	2369904	2477933	1837420	2527620	1486461	1072296	2167119	2552989	2669094	1785076	2148180	1912311	2174555	1794898	2430477	2598862	2473400
trans-urocanate	Amino acid	Histidine metabolism	LC/MS Pos	139.1	C00785	3194997	2321164	1426559	2239528	1289506	1655687	2494475	2628209	324377	386457	323732	306522	311342	316721	295525	260411	1253064	900852	1241675	1088318	2434041	1376071	1703432	3145697	930811	1421190	1007306	1762866	1343840	1616580	1160108	1416483
creatinine	Amino acid	Creatine metabolism	LC/MS Pos	114.1	C00791	2009538	2249634	1906991	1784675	2324414	2373988	1683245	1348972	2246722	2081528	2087347	1801889	1455313	1673923	2307609	2400496	98966	100420	63205	98592	73260	120977	111413	143784	100670	51507	47718	45474	85030	41943	99455	80608
sorbitol	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	319.1	C00794	198362	552352	143101	104968	294278	248783	248199	182918	58305652	43994324	43538740	44022140	41720316	35220604	38404880	44874628	342981	87856	48035	89359	184951	87898	59147	96339	88847	48876	325744	140913	240875	115631	66119	106353
valerate	Lipid	Short chain fatty acid	LC/MS Neg	101.2	C00803	855359	583691	47079	42253	78245	73484	51304	53403		5522	5343	5723		3217	5987	8556	1015688	1204985	1278900	921883	915795	629386	1025509	897704	1284100	1500068	462231	961974	1119487	1048270	1079012	1235673
4-hydroxycinnamate	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Neg	163	C00811	6770	10283	4983		9654	14268	8542	15495	3085	2257	2256	3282	2841	2452	1253	2728	9001	4313	5422	5881	5317	7519	6290	2961	5523	5072	5774	8176		3916	6316	12037
biochanin A	Xenobiotics	Food component/Plant	LC/MS Neg	283.1	C00814									24664	35101	102925	48614	33570	44819	43421	94000	39956	31999	43353		10709	6003	22984	36616	27365	44379	33529	38455	14396	24776	27346	18265
glucarate (saccharate)	Cofactors and vitamins	Ascorbate and aldarate metabolism	GC/MS	333.1	C00818									5363766	4661333	3150808	4112379	4223698	3413921	5262040	3535311																
sphinganine	Lipid	Sphingolipid	LC/MS Pos	302.3	C00836	30411	67543	32575	20333	43297	114443	21470	80281	225814	80038	74346	249740	252508	197065	177726	87409	126683	156689	250186	240903	458392	642674	422017	354331	282345	284991	170818	342533	238592	503864	490557	229355
pyridoxate	Cofactors and vitamins	Vitamin B6 metabolism	LC/MS Neg	182.1	C00847	149775	187164	120570	101556	185493	213701	138232	149529	53730	48361	53481	42757	46163	46239	51331	51837	185491	190506	226475	195989	176964	180033	229868	183374	227902	243498	189308	204995	253536	261642	235101	242104
formononetin	Xenobiotics	Food component/Plant	LC/MS Neg	267.1	C00858									31443	48268	93177	59727	48739	49474	51228	108916	54664	58188	139756	28197	14199	12599	38698	78821	231530	136817	65111	66090	42935	24402	26074	20421
pantothenate	Cofactors and vitamins	Pantothenate and CoA metabolism	LC/MS Pos	220.1	C00864	689213	607915	632146	648182	462641	450998	811779	794373	62438	60357	89466	84473	57862	69133	50691	34780	1200851	488937	375984	909287	1574386	786798	804221	1674890	415545	889867	816940	961300	930337	793342	1239296	1286579
galactarate (mucic acid)	Xenobiotics	Sugar, sugar substitute, starch	GC/MS	333.1	C00879									535803	720882	376897	465762	559565	427035	819218	383488																
2'-deoxycytidine	Nucleotide	Pyrimidine metabolism, cytidine containing	LC/MS Neg	226.1	C00881			6854	11019	7939	3133	10268	3770	19251	19318	6916	2568		4764			13967	8855	5626	7397	8797	16308	8829	21941	3023	2699		3912	1507	3714	10354	6036
indoleacetate	Amino acid	Tryptophan metabolism	GC/MS	202	C00954	370847	257787	194916	240710	273585	247741	259133	211834									196222	358841	316430	253417	152656	237937	384115	176375	278933	281437	244548	234855	263831	169195	327858	301506
2-aminoadipate	Amino acid	Lysine metabolism	GC/MS	260.1	C00956	186905	132281	115383	91636	122173	110015	173732	176255	107534	50628	45412	93161	51526	57408		47497	96285	59631	160962	109491	116243	104641	105484	174928	85078	215779	106272	95083	105232	144687	70233	117184
4-hydroxybutyrate (GHB)	Lipid	Fatty acid, monohydroxy	GC/MS	233.1	C00989	8286	29152	316706	142531	34986	10912	28081	26244									41028	52122	16584	73940	13593	7427	32678		71083	45951	36877	53954			28161	26496
alanylalanine	Peptide	Dipeptide	GC/MS	271.1	C00993	210426	194288	208027	176681	217921	210726	187041	185078	32550	24620	25196	23816	47860	31151	13456	43354	93940	73761	87041	80615	74680	58536	72174	78015	121649	110306	119500	104503	106971	96378	85243	62084
6-hydroxynicotinate	Cofactors and vitamins	Nicotinate and nicotinamide metabolism	GC/MS	267.9	C01020	610141	451312	281760	328124	419612	486312	263975	225826	37565		43895	47354		28137		33132	101557	85422	52439	109656	269221	83321	31524	70827	58013	166234	63916	63064	185993	118733	49385	182883
dimethylglycine	Amino acid	Glycine, serine and threonine metabolism	GC/MS	57.9	C01026	905719	923674	1464223	1225113	209444	215229	4976225	2477982															138896	941525		135563						
4-guanidinobutanoate	Amino acid	Guanidino and acetamido metabolism	LC/MS Pos	146.1	C01035	116780	138111	134607	103143	112942	108088	95695	103117	117327	144562	126396	119010	98877	89417	133080	142260	40631	18635	61707	43735	29517	17592	26025	40017	46326	21847	52158	31422	30005	41759	27684	
gulono-1,4-lactone	Cofactors and vitamins	Ascorbate and aldarate metabolism	GC/MS	333.1	C01040									2371151	2156948	1778066	3744969	2551075	2099914	2303876	3900252																
N-acetylaspartate (NAA)	Amino acid	Alanine and aspartate metabolism	GC/MS	157.9	C01042	1893412	1462301	1235263	746812	990850	959626	1059344	886831									1568143	1157040	987376	554293	864650	656372	149556	547567	798441	1002318	894349	1026114	519955	978619	793565	638304
N-acetylgalactosamine	Carbohydrate	Aminosugars metabolism	GC/MS	245.1	C01074		183364	103652	62510	310919	99067	76149		92716	197926	139394	186902	150727	86641	121523	123109	765708	110770	521216	569701	695711	469285	767207	2035941	309482	549454	846283	922006	562439	710367	918519	616827
N-acetylthreonine	Amino acid	Glycine, serine and threonine metabolism	LC/MS Neg	160.1	C01118	37294	33779	28257	44061	36860	24890	37388	34360	328123	136005	380590	337300	250854	232524	188263	281326	70490	64295	84241	60320	112509	44980	60830	145420	70943	101433	115616	78307	67015	102579	93986	98077
4-hydroxy-2-oxoglutaric acid	Lipid	Fatty acid, dicarboxylate	GC/MS	333.1	C01127	235049	195703	70599	47950	111430	79602	118374	141110									83111	90843	140235	254968	468945	238278	151738	176581		98578	86358	73889	382396	87464		102357
trans-4-hydroxyproline	Amino acid	Urea cycle; arginine-, proline-, metabolism	GC/MS	140	C01157	416184	458567	2779749	2756665	690041	880340	412407	236003	3801110	3644836	3876033	3252152	3459430	3094083	2975368	4382801	637497	1067880	994554	552771	1001872	743216	2176989	1310731	999914	1201058	1377352	1744917	1975144	1329091	1956200	1808209
4-hydroxyphenylpyruvate	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Neg	179.1	C01179	129328	83640	81855	89428	61840	22926	93383	54592	11528		5457	3170	9121	4175			123848	123760	132043	149927	134849	129242	112509	133620	29811	143163	73689	68132	154661	78603	62507	98074
deoxycarnitine	Lipid	Carnitine metabolism	LC/MS Pos	146.1	C01181	674813	836678	1036602	857944	1017208	991733	872212	867294	30524	50798	39417	33680	19708	26032	34548	24572	1919745	1342877	1298785	1715658	2143111	2049211	1142852	1327910	1256954	1387976	1338476	1594978	1130699	1022664	1236211	1022360
lathosterol	Lipid	Sterol/Steroid	GC/MS	255.2	C01189	312698	217826			185849	229645		133380						139974			147733			71551	253548	249624	355534	329433	105561				209606	199157	245335	280383
caffeate	Xenobiotics	Food component/Plant	GC/MS	396.2	C01197	146536	94780	62689	78891	125662	130060	65272	122695	40965	19533	14131	27210	38076	30410	16310	22809	36480		28874	26275	19469	26288	22165	37575	34180	34480	28670	28802	26337	35206	34435	24902
myo-inositol hexakisphosphate	Lipid	Inositol metabolism	LC/MS Neg	658.8	C01204	51643	23406	27833	39042	35554	36434	44277	16385		6036							54842	100905	89565	76990	48503	46897	78494	32060	39880	105470	6332	71639	50968	76083	71169	49070
galactinol	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	204	C01235									3958521	14341291	2121001	825041	2190003	1458254	12575227	5333287																
homocitrate	Energy	Krebs cycle	LC/MS Neg	205.1	C01251	27437	14011	19132	20983	35450	25103	32952	34080									10143	12705	15493	14501	35268	12693	19542	14802	12259	16231	13207	11110	22904	14512	7717	13736
adenosine 3'-monophosphate (3'-AMP)	Nucleotide	Purine metabolism, adenine containing	LC/MS Neg	346.1	C01367	70740	51299	12428	18123	6768	5843	27565	12120									7326	7344		40024	41719	30691	96069	22297	20785	3348	5654	59902	4649	4331	34686	160336
alpha-glutamylglutamate	Peptide	Dipeptide	LC/MS Pos	277.1	C01425	325956	296519	69804	125006	99147	98462	92117	90152	130770	48988	65725	98144	52603	70358	69666	57406	212813	229429	225079	223668	178075	221446	148442	348547	158374	222131	152809	195735	157812	146277	175990	230442
oxamate	Xenobiotics	Chemical	GC/MS	188	C01444	289433	385879	524727	280873	624982	1059584	143731	261913																								
ferulate	Xenobiotics	Food component/Plant	LC/MS Neg	193	C01494	43749	87701	89685	55995	80665	90573	35515	56078	14265	8779	24845	16044	14915	12984	8591	19467	101714	112007	145539	80011	37946	42801	68248	47267	115035	70880	87197	77236	50884	36913	74106	102301
stearate (18:0)	Lipid	Long chain fatty acid	GC/MS	341.3	C01530	12090752	9244850	6102759	7186735	8387686	9211775	6780782	5077003	2132170	2724122	3001784	2335958	2415938	2717010	2052635	2476393	8077983	4283051	7758950	6139893	14653550	16382809	9763285	15448164	6592276	6354386	19626884	10068542	8391891	10011562	13417026	9081506
caprate (10:0)	Lipid	Medium chain fatty acid	LC/MS Neg	171.2	C01571	114171	109332	127402	77882	142677	88785	108164	72048	25999	31392	30936	33085	431100	35671	125302	49521	142654	104107	128123	117747	121666	222560	125886	92908	134728	108075	244085	115403	124465	99425	232910	1303035
galactose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	203.9	C01582	9266086	11166738	6336626	3546927	7415413	5934132	3627064	3977466	79999248	52011104	36283164	18611328	10203803	13575980	50718896	77059480	17597844	9369362	11415333	7613461	3750347	2484899	4361192	11182361	6307901	5269374	13820229	15545196	3857029	4513956	4486130	4861634
caproate (6:0)	Lipid	Medium chain fatty acid	LC/MS Neg	115.2	C01585	96393	76716	26792	36348	22410	22553	25570	28171	3656	4952	4791	5941	7223	5782	4983	4886	34709	29936	33626	30469	39819	36953	36081	39370	35102	30086	52411	35385	30160	37117	25704	38305
linoleate (18:2n6)	Lipid	Essential fatty acid	GC/MS	337.3	C01595	5409792	5531526	3264621	1920099	4076113	3122375	2857775	2191470	534326	989323	668908	650840	563676	622407	367663	475409	1645683	595628	1117272	976240	3364844	4660321	1217899	2161944	3010992	1269795	19932480	3907600	824023	3298945	12092399	2661973
pelargonate (9:0)	Lipid	Medium chain fatty acid	LC/MS Neg	157.2	C01601	148042	150276	175758	90531	196617	123091	106462	84507	40669	42371	53124	41153	66672	45162	35937	34637	153927	136351	172847	148761	150511	229971	152175	134253	174447	142039	253225	149067	103968	133660	289181	242544
stachyose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	LC/MS Neg	665.2	C01613									1761229	5512170	1391605	468575	195900	414557	4477822	3714231																
threonate	Cofactors and vitamins	Ascorbate and aldarate metabolism	GC/MS	292.1	C01620	93570	174428	142067	151286	46141	147016	79570	163428	1311108	891453	941785	916453	997173	1034756	1063510	1117082	77963	122440	145392	97883	92226	350331	180024	214258	161976	118394	77984	60907	83288	150562	116142	126950
cadaverine	Amino acid	Lysine metabolism	GC/MS	174	C01672	1273233	1821242	1146746	878646	1751227	1872355	622738	780867	473954	118792	260661	299227	313908	534659	336037	182143	732481	551357	982350	1016460	1204301	1293787	1088118	1326302	1214086	865395	1072056	1116395	583671	1187282	1464457	294944
ergosterol	Lipid	Sterol/Steroid	GC/MS	363.3	C01694	161352	119089	138317		126476	122359		164752			93356			151590	101628	377514		51228		56492	56756		129504	93461		100889	73440	73601	262414			112665
galactitol (dulcitol)	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	GC/MS	319.1	C01697	114239	289252	259679	139097	162681	110365	151777	135461		957358			996810		956637		145929	88579	148626	157569	56184		24849	91069	64465		82391	107909	71043	66400	90210	131585
3-(4-hydroxyphenyl)propionate	Amino acid	Phenylalanine & tyrosine metabolism	GC/MS	179.1	C01744	2867004	3370326	2850169	2087414	4165566	5458412	1698664	2194447									73588	104985	105061		40041	99776	88344	111164	84971	101635	91938	109101	58927	112187	144528	145293
beta-sitosterol	Lipid	Sterol/Steroid	GC/MS	357.4	C01753	1204456	1395100	1356226	1622895	1458462	1457870	1421061	1902298	1467852	1080074	1317914	1615354	1483795	985660	944753	1563210	1047638	580051	1034831	595419	536256	830134	691737	910563	938801	1027430	748879	1048292	715233	1175448	909956	1001692
xanthosine	Nucleotide	Purine metabolism, (hypo)xanthine/inosine containing	LC/MS Neg	283.1	C01762	5880	5296	10010	9578	16223	7887	20831	7389		5619								14244	5989	10137	12601	7026	8759	8213	9531	8534	8427	7071	14161	6779	5583	
campesterol	Lipid	Sterol/Steroid	GC/MS	343.4	C01789	2085224	1748189	1477163	1518425	1552141	1780536	1343305	1914458	718004	565448	610461	635936	767980	515044	392528	628204	2238595	668773	1858679	1492883	4241943	3362775	2830668	3053678	1185518	1770215	515841	1347659	1874388	3259485	1763378	914904
2-deoxyribose	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	115.9	C01801	121875	161830							1103494	247116	612180	294851	471738	283864	918620	943991	421615	134865	91543	193246	336745	100792	185557	551930			46848		111338		209525	235413
5-oxoproline	Amino acid	Glutathione metabolism	LC/MS Neg	128.2	C01879	18490	22511	23498	25912	17175	14754	19200	23110	19147	16880	15537	21569	16861	17978	12378	15932	22151	18466	17689	15210	31872	25609	19365	25823	13005	19216	24931	19380	28096	23577	29922	37144
glycylglycine	Peptide	Dipeptide	GC/MS	258.1	C02037	405082	331726	444516	403954	366279	304325	333113	457197	296323	351626	173082	279701	304773	226375	270666	346843	238844	149797	216552	160108	165089	246994	238476	260642	234356	255456	210115	172450	230830	237810	216764	195611
indolelactate	Amino acid	Tryptophan metabolism	LC/MS Pos	206.1	C02043	59763	57702	17856	18391	28642	34430	29609	33868	150194		191082	116067	244642	231922	58265	119334																
pseudouridine	Nucleotide	Pyrimidine metabolism, uracil containing	LC/MS Pos	245	C02067	207447	185504	119762	82366	163757	41915	142248	114373	51237	71499	19791		7330	10920	58294	38235	102706	89892	55015	143501	155782	70482	112606	133455	120687	159866	168952	143752	215801	100357	96381	143404
mevalonate	Lipid	Mevalonate metabolism	GC/MS	247	C02104									1314556	111649	1371995	1850121	1670833	1160784	393973	810750																
glycylleucine	Peptide	Dipeptide	LC/MS Pos	189.1	C02155	2183429	1674738	1365127	2017819	1262828	2117651	1632540	1419295	609711	266420	415798	641257	476492	426494	295470	241895	1474731	1025491	1364302	1227921	827349	1238156	1177780	2504646	1368717	1730635	1082006	1455632	1289814	1663742	1548747	1508821
1-methyladenine	Nucleotide	Purine metabolism, adenine containing	LC/MS Pos	150.1	C02216	43471	48033	260821	258015	16950		71076	58045	136686	61263	157784	178190	148067	126621	89976	109721	25164	20386	21780	31835	32732	25766	72737	110466	16813	56228	30595	37316	37504	22317	30943	40388
2-aminobutyrate	Amino acid	Butanoate metabolism	GC/MS	130	C02261	4785399	2622334	1816360	2858406	2111351	2156224	4466199	4668761									2311360	1874407	2387878	1697105	3228183	2314030	3116356	6382492	2321279	2386039	2554447	2200967	1806000	2571088	3188864	2871872
allantoin	Nucleotide	Purine metabolism, urate metabolism	GC/MS	314.1	C02350	27261	27706	42164	44026	41366	28530		24693	1902832	665842	652993	1299307	1428593	1548987	884380	775160	45265	36190		32187	30016	43645	38905	56687	29628	9117	32233	51070	58610	39591	42475	39185
adenosine-2',3'-cyclic monophosphate	Nucleotide	Purine metabolism, adenine containing	LC/MS Neg	328.2	C02353	14149	10929	7964		6465	7594	13374	8489			3497						4697		3750	4864	11352	10298	14337	7530	17792		6296	14744	7765	5788	20684	25442
uridine-2',3'-cyclic monophosphate	Nucleotide	Pyrimidine metabolism, uracil containing	LC/MS Neg	304.9	C02355	36151	28676	9410	8669	8897	5560	12304	12113									4149	7606	10349	4631	9495	9516	26309	6100	25615	9459	4811	20809	18892	14355	26931	69211
alpha-tocopherol	Cofactors and vitamins	Tocopherol metabolism	GC/MS	502.5	C02477	444307	527136	408702	458767	664262	470110	373788	383506	356332	341065	311554	537100	350478	371885	205446	459361	726372	557172	920373	524716	238005	889578	713151	610298	605371	601903	511168	644651	623825	750036	901688	531245
gamma-tocopherol	Cofactors and vitamins	Tocopherol metabolism	GC/MS	488.4	C02483		217061	42247	84480	97510	56721	84187	74701	82088	55556	46401	39043	51073	48747	7754	41618	176463	86438	96617	108203	13461	132786	75586	104086	204002	195521	96521	196549	130792	229174	144364	206720
N-acetylarginine	Amino acid	Urea cycle; arginine-, proline-, metabolism	LC/MS Neg	215.2	C02562	31050	24342	19837	16965	24105	14078	14819	12360	8287	7267	11514	6123	6867	6266	6851	6371		3084			9486			1213	5831	2742	7673	5005				3072
N-methylhydantoin	Xenobiotics	Bacterial	GC/MS	171	C02565	177072	74926	61491	91917	120598	157399	111792	80940		69683		53264		30774	57861	69084	48179	108637	85053	55141	65116	95496	66023		66325		88911	83980	28441	69675	52960	77371
acetylcarnitine	Lipid	Carnitine metabolism	LC/MS Pos	204.2	C02571	842491	887812	1601403	1293982	573198	657851	1140475	1082569	488363	323255	461901	849767	515413	463112	279007	264661	156851	162956	216739	225717	269858	222056	333292	492047	279676	265735	344055	177961	335394	257577	406332	339836
2-hydroxyglutarate	Lipid	Fatty acid, dicarboxylate	GC/MS	247	C02630	539648	558456	433305	395306	471833	701842	567603	827046			34516	51603	25527	70552	26537		747288	1005989	758630	762638	905591	1247351	538590	722385	353448	686199	313281	551840	901428	620411	318388	529363
3-dehydrocarnitine*	Lipid	Carnitine metabolism	LC/MS Pos	160.2	C02636	2083372	1725137	367886	306357	1847796	1967261	2129433	2096580	91687	55489	74542	142940	59939	44234	27347	37813	2284009	1687416	2201976	2084275	2466293	1451452	1310561	2022300	1163143	1243223	1257729	1609672	989401	1545324	1326683	1193508
dodecanedioate	Lipid	Fatty acid, dicarboxylate	LC/MS Neg	229.2	C02678	76892	58525	12377	15884	43198	32602	43832	28363	3410		3091		2816		2870	5010	26502	42523	50413	33317	68119	57431	54639	44037	56298	64416	87838	46961	112356	85438	67926	79766
laurate (12:0)	Lipid	Medium chain fatty acid	LC/MS Neg	199.3	C02679	825746	629434	942894	550408	1146797	522233	581535	435922	216155	300399	388672	311967	712494	273039	424214	369499	913187	711121	870987	473702	725994	737765	814319	467497	918627	657609	1932204	719031	590821	471220	1657420	2955340
N-acetylleucine	Amino acid	Valine, leucine and isoleucine metabolism	LC/MS Pos	174.1	C02710	149300	148503	38991	27517	40469	16299	24874	15175	46256	27144	45367	45352	44668	52591	30113	43391	19886	19612	34478	19574	24591	18156		33214		28741	21383	25678		22729		28152
N-acetylmethionine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	LC/MS Neg	190.1	C02712	150620	128497	78670	67554	49114	43859	64628	56525	159363	100167	131385	131074	106504	107138	87269	118512	51305	51534	38689	45971	44475	39576	40426	62319	38497	52773	51420	45798	33773	39739	43942	44617
N-acetylmuramate	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	LC/MS Neg	292.1	C02713	38431	26638	13223	18213	17098	8621	16212	15595	16835	8551	12808	10696	10974	12050	10249	21022	36218	33199	29318	25202	38279	25373	34705	32669	19777	29379	32839	17471	23073	15197	39040	44630
N-methylalanine	Amino acid	beta-alanine	GC/MS	129.9	C02721	296440	341325			272508	207970		279190									556949	369434	543495	792158	459138	655834	528942	486552	597475	1122622	933453	1599996	1811684	974427	831402	735022
N6-acetyllysine	Amino acid	Lysine metabolism	LC/MS Pos	189.1	C02727	1308193	965685	761997	993313	636073	661282	856503	811361	112300	53365	80207	122750	81138	71472	61235	54818	264184	293453	284017	327656	626754	446920	409290	586456	261395	391103	437942	487714	362438	369416	305591	370603
N-acetylalanine	Amino acid	Alanine and aspartate metabolism	LC/MS Neg	130.1	C02847	50594	42047	19551	24507	16108	19434	15552	17049	56938	52636	57798	57417	49664	46498	46126	54783	15069	18540	16826	9223	5130	12003	12155	20951	13729	11959	12724	10483	4781	7849	12994	10802
3-ketosphinganine	Lipid	Sphingolipid	LC/MS Pos	300.4	C02934																	78558	134392	193936	130741		368984	184715		229721	172069	138187	165156	132316	488834	188182	107135
4-acetamidobutanoate	Amino acid	Guanidino and acetamido metabolism	LC/MS Pos	146.1	C02946	91226	93863	75449	66944	111705	122332	71451	63428				15859	19593	15970	18296		26507	30703	33015	26136	32672	25953	28598	39510	31998	31353	32171	34747	27422	24483	16819	29373
methionine sulfoxide	Amino acid	Cysteine, methionine, SAM, taurine metabolism	LC/MS Pos	166.1	C02989	315193	304721	318519	314921	327068	363731	285548	290523	168059	168912	148617	187523	113777	115011	141917	111546	241362	220831	267022	206286	174262	236569	268413	298962	199867	334573	247706	284974	230316	320325	340132	280169
2-hydroxystearate	Lipid	Fatty acid, monohydroxy	LC/MS Neg	299.4	C03045	147357	70236	78738	168862	124394	41520	121175	59512	34564	52207	107625	35117	41379	26829	37433	103895	1141916	765026	768013	284589	763661	556717	1159227	726827	194863	633655	370177	536486	429004	199679	837776	810381
2-(4-hydroxyphenyl)propionate	Amino acid	Phenylalanine & tyrosine metabolism	GC/MS	193	C03080																	10732366	10119082	12824041	10965524	6901140	4296946	8014344	8206800	9960715	14210581	9338269	11070657	9731484	8578266	8323982	6265892
N-acetyltryptophan	Amino acid	Tryptophan metabolism	LC/MS Pos	247.2	C03137	253336	202076				34915			33875	14456	49842	44046	48735	37842	19183	39465				15568	19888				26670				22008		15100	
N-formylmethionine	Amino acid	Cysteine, methionine, SAM, taurine metabolism	LC/MS Neg	176.1	C03145	131662	102278	45870	89430	42360	49378	54101	55283	35964	10368	44102	41191	25199	25181	13281	23599	43826	36301	37895	30125	25447	33655	28176	43532	33507	53805	24851	34161	32069	46888	32788	43150
4-hydroxymandelate	Xenobiotics	Benzoate metabolism	GC/MS	267.1	C03198	574902	561267	433274	644570	903981	1017888	611199	516230			55588		58845	80744		41193	293882	346763	318015	349099	477753	328418	328795	369825	166810	376828	281278	191624	271859	220532	281640	312819
dihomo-linolenate (20:3n3 or n6)	Lipid	Essential fatty acid	LC/MS Neg	305.4	C03242	1364072	1511871	1870741	2283131	2426171	1392383	1906556	1317577	113682	551549	475761	277505	189325	152551	154475	406595	1879019	2062688	1979538	1237108	2849948	2963897	4873218	4221947	1043313	1907584	1900867	2452036	2288420	1638737	2381029	2732943
alpha-hydroxyisocaproate	Amino acid	Valine, leucine and isoleucine metabolism	GC/MS	102.8	C03264	27535	22286	114736	110743		110091			911892	78065	1650975	924777	2056291	1426225	604279	867887																
N-acetylphenylalanine	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Pos	208.1	C03519	145954	125873	23906	17087	26749	19619		17517	44279	21665	47138	42588	35507	53894	34161	40723	20889		23524	29089	28603	19196	14357	20589	19183	25861	25588	22286	17020		19319	19433
ciliatine (2-aminoethylphosphonate)	Amino acid	Aminophosphonate metabolism	GC/MS	398.2	C03557	18191	32661	35861	31049	47939	30679	23728	46559		3389		4418		11009	13975		7731	6253	6066	27896	44158	8645	3834	37035	24495	12578	16011	7765	8623		11800	
dimethylarginine (SDMA + ADMA)	Amino acid	Urea cycle; arginine-, proline-, metabolism	LC/MS Pos	203.2	C03626	230910	266815	439020	377101	342218	347608	243378	227718	145712	145633	126058	138729	138958	141665	185977	154841	162647	154015	171860	160683	175914	209219	229967	244561	155186	186831	188463	106303	168375	121118	162471	217765
3-(4-hydroxyphenyl)lactate	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Neg	181.1	C03672									230781	28893	287344	162789	277024	202936	111095	236682																
pinitol	Lipid	Inositol metabolism	GC/MS	318.1	C03844	108242	192892	311351	100864	124549	80172	62372	115346	193481904	127312240	159967600	168269376	158725840	131619552	117366280	137153712	682527	170708	252054	188947	55680	32593	98681	59239	145756	126613	559799	468530	98810	112049	91280	51736
lithocholate	Lipid	Bile acid metabolism	LC/MS Neg	375.4	C03990	170852	142405	527108	559428	177849	179680	642841	843568									627005	530702	409034	656578	679493	456235	380288	350519	540123	969907	359360	614597	282587	390121	540176	486711
2,3-dihydroxyisovalerate	Cofactors and vitamins	Pantothenate and CoA metabolism	GC/MS	131	C04039		105398	170135	100178										76747			92971	57550	126403	105832		85994	126744		82109	96508		90830			152965	230068
conjugated linoleate (18:2n7; 9Z,11E)	Lipid	Long chain fatty acid	GC/MS	337.3	C04056	99683	212268	203734	120567	502980	303609	101539	72024									1662271	883242	1503236	1540381	2166750	2939937	848408	924471	1185228	957703	2996587	1522260	930189	1416175	1784112	1315651
chrysoeriol	Xenobiotics	Food component/Plant	LC/MS Neg	299.2	C04293	99168	52068	7510	7082	57029	25536	57447	29422			6854	5095	3424			5730	10080	12248	14679	6129	4807		10991	13526	12455	12372	21583	18837	6000	11260	5941	3853
deoxycholate	Lipid	Bile acid metabolism	LC/MS Neg	391.4	C04483	844117	857512	7919208	5866341	1010606	1034323	9958143	9943132									10444178	5804485	8997489	6494866	14727305	8113246	10249264	9897242	10592250	8964091	5706980	6128142	4208535	4020189	16021534	9795951
taurocholate	Lipid	Bile acid metabolism	LC/MS Neg	514.3	C05122	20720	16564	71235	43636	33149	23990	45283	67673	7090184	4504733	6409836	3367546	2392401	4117977	1499835	3113353	29252	64956	228003	37758	136612	82718	119570	5808905	61496	14019	15542	54868	104635	238442	62487	21551
3-aminoisobutyrate	Nucleotide	Pyrimidine metabolism, thymine containing; Valine, leucine and isoleucine metabolism/	GC/MS	101.9	C05145	113481	98662	68133		55822	73261	73614										130458	116454	171783	79734	75731	74840	155899	108997	280606	73895	108340	137692		107583	168118	
fructose-6-phosphate	Carbohydrate	Glycolysis, gluconeogenesis, pyruvate metabolism	GC/MS	315.1	C05345	774057	850419	1528617	260831	2069836	703519	260835	456998									783727	1989623	1514519	3652517	392572	95309	207119	129537	1629849	2179960	2661214	2025867	2380048	694317	298404	379107
sedoheptulose-7-phosphate	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	691.35	C05382	14379	36993	89365	3896	143952	30130	27004	19336									32953	147968	93573	193454	11400	9021	5131		104370	88573	189750	66491	203178	59317	13765	43394
2'-deoxyinosine	Nucleotide	Purine metabolism, (hypo)xanthine/inosine containing	LC/MS Neg	251.1	C05512	30263	28676	82174	84118	77668	36242	64616	38625	86594	77657	28275	9868		19051	4322	4604	197925	174160	69059	138688	73831	74103	80567	208528	42040	78665	54877	50004	50525	27285	138323	103443
allo-threonine	Amino acid	Glycine, serine and threonine metabolism	GC/MS	219	C05519			67696	43564	30637	83044	25741			39321			46502		15731		75444	51302			70260		73487	63417	51749	41487	85321	102242	58846	28799		42164
imidazole lactate	Amino acid	Histidine metabolism	LC/MS Pos	157.1	C05568	294764	267266	212837	217951	276510	285403	239939	227746	22900		22528	19670	25039	35375	17876	20009	34645	23974	33100	13422	25834	22971	38271	15407	12150	24448	26569	36833	38522	28101	35160	18580
3-hydroxyphenylacetate	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Neg	151.1	C05593																	20378	17903	20128	22134	15623	8904	21174	11369	20528	23749	23908	23224	25599	17244	22408	15965
phenyllactate (PLA)	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Neg	165.1	C05607	11076	16662	10851	13220	11518	13965	5824		344159	31032	480085	222856	404668	282462	211293	453334	5456	9332	8160	5535	7193					8113	7785		5866	5241		
3-phenylpropionate (hydrocinnamate)	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Neg	149.1	C05629																	797405	911158	1052663	891410	220682	319381	883977	356185	974291	788259	601210	709341	457221	409844	745957	1303160
coproporphyrin III	Cofactors and vitamins	Hemoglobin and porphyrin metabolism	LC/MS Pos	655.4	C05770	52492	147404	60826		86668	198664	41771	43103	171126	156214	93026	207973	258438	243243	165367	156575	35925	29933	25457	38750	57979	69371	40221	27701	31198	29909	44193	41018	31854	109059	98482	46969
urobilinogen	Cofactors and vitamins	Hemoglobin and porphyrin metabolism	LC/MS Neg	591.3	C05790	11663	10933	23808	7129	143638	107852	211448	170693									72532	39176	51998	61868	53716	26547	29671	55421	50338	43494	29194	33908	31469	31306	59392	73591
L-urobilin	Cofactors and vitamins	Hemoglobin and porphyrin metabolism	LC/MS Pos	595.4	C05793	752406	831654	941780	836520		36761	36208		31544	23410	30257	32539	47492	18395	43588	39565	762907	515968	532626	1118537	463036	431585	321580	174311	319150	525927	312864	594550	798397	506749	535387	650288
cytidine-3'-monophosphate (3'-CMP)	Nucleotide	Pyrimidine metabolism, cytidine containing	LC/MS Pos	323.9	C05822	300336	145892		28193	25976	23562	124344	115775									21348	56378		34046	47853	66123	42488	27546	57815	39728	52793	77383	55875	54741	42939	134417
2-hydroxybutyrate (AHB)	Amino acid	Cysteine, methionine, SAM, taurine metabolism	GC/MS	130.9	C05984	168223	113162	208237	162048	122719	89429	112473	139403	98967			139903	96218	104923		97485		148116	213100	141138	132506		160490	268986	183766	147988	170425	132111	92576	108056	138848	106747
scyllo-inositol	Lipid	Inositol metabolism	GC/MS	318.2	C06153	93183	165216	167952	196856	150535	101724	94956	123616	389303	86308	201883	332417	263193	244362	160214	209537	83835	136014	170921	165828	125093	261863	143186	276035	150250	134941	204279	80956	69860	110201	133301	101068
guanosine-2',3'-cyclic monophosphate	Nucleotide	Purine metabolism, guanine containing	LC/MS Neg	343.9	C06194	11314	12417	4459	6374	5361		5791	6901									7349	6691	6382	5251	6937	8202	14408	8834	15282	6216	7723	16400	8070	8006	22246	41686
caprylate (8:0)	Lipid	Medium chain fatty acid	LC/MS Neg	143.2	C06423	39236	31836	31462	20340	41225	28372	30655	23942	7727	8878	8057	11764	62668	9115	19992	11092	39397	27242	33477	38904	43519	55233	40983	37325	38692	28130	57125	34153	30946	31497	55444	161473
myristate (14:0)	Lipid	Long chain fatty acid	GC/MS	285.2	C06424	1359540	1133339	1146088	809114	1289200	1136798	952506	830966	185936	322773	335024	398123	365192	281116	271830	260205	1343894	756357	1107917	1007360	1938915	2670278	959113	1139029	1919402	942907	9707050	1828277	907177	1389111	4088652	1443641
arachidate (20:0)	Lipid	Long chain fatty acid	GC/MS	369.3	C06425	529071	353698	209319	193357	346821	420546	315350	219579	90209		105852		79345	65789	88129	107167	183230	143313	182260	144666	468758	506831	223055	533347	170957	201070	433015	231386	293838	295969	390227	268354
linolenate [alpha or gamma; (18:3n3 or 6)]	Lipid	Essential fatty acid	LC/MS Neg	277.3	C06427	5151902	3979119	3501344	2999791	4707385	1588530	3735404	1825158	319098	1986666	1445902	552054	741155	551696	641785	937082	4227099	2173201	3590321	1581453	5109291	4240424	3088949	2284791	3340869	3210510	8501761	3878272	2479847	2833102	8342846	5892868
eicosapentaenoate (EPA; 20:5n3)	Lipid	Essential fatty acid	LC/MS Neg	301.3	C06428	3026871	2023693	2231422	4071342	3314515	1789874	2510681	1671571	433953	1818436	1441974	783901	642036	743548	718631	1010689	4636604	3744846	4740771	2628050	3321530	4358398	5165568	4918683	2703534	4423849	2689103	2563506	2141059	2457131	4282312	4094225
docosahexaenoate (DHA; 22:6n3)	Lipid	Essential fatty acid	LC/MS Neg	327.3	C06429	2462989	1854464	2957881	3845784	3164157	1531340	2228901	1778364	366315	1339019	1511547	908244	531417	500936	511761	1243526	4159591	3477560	3908572	2065873	3260486	3402161	3944602	4130363	2548837	3523043	3492312	2770242	1840535	1929883	3872926	3475480
docosapentaenoate (n6 DPA; 22:5n6)	Lipid	Essential fatty acid	LC/MS Neg	329.4	C06429	310315	251426	291438	339099	319839	165078	424191	218831	17950	84646	81013	54585	26259	21452	17571	68688	592835	350323	402915	430413	317310	331005	381397	458571	362038	445467	483060	300411	140961	232347	330338	308354
genistein	Xenobiotics	Food component/Plant	LC/MS Neg	269.1	C06563	2120865	2445295	1723425	490353	1424499	496884	276258	144941	124020	148312	223815	159347	116210	117387	103534	195585	197231	87197	158600	59123	11419	20951	50375	137701	59284	46379	287959	163611	26102	50690	31332	34631
vanillate	Xenobiotics	Food component/Plant	GC/MS	297	C06672	89924	115595	148429	168034	55349	105119	43654	106281	637342	384682	392025	428754	491042	399451	393390	372452	72378	42874	62826	26207	47892	44884	54649	74453	51692		79868	91589	78262	31725	52824	39388
phenylacetate	Amino acid	Phenylalanine & tyrosine metabolism	LC/MS Neg	135.1	C07086	860657	496513	93533	118671	106510	105017	523713	378972									49785	64850	89059	62660	182685	131548	114833	152789	75589	155062	114211	259670	90389	137440	238972	66680
verbascose	Carbohydrate	Fructose, mannose, galactose, starch, and sucrose metabolism	LC/MS Neg	827.1	C08252									217209	138449	269429	217962	230045	168158	139088	211485																
azelate (nonanedioate)	Lipid	Fatty acid, dicarboxylate	LC/MS Neg	187.2	C08261	61400	55713	35885	34805	69249	68179	50311	42209	9608	14459	13789	8787	8898	9644	14078	10314	38649	49690	45469	43374	46913	33540	45834	35473	49597	60010	51024	38350	70540	62473	48175	54685
isovalerate	Lipid	Fatty acid metabolism	LC/MS Neg	101.2	C08262	1273330	709209	555352	1052051	517135	731386	786560	672596		5898	7117	5663	9478		6101	4677	328521	331618	581265	236462	569314	584966	786690	725162	305692	533829	190297	544825	481287	539384	810204	553821
sebacate (decanedioate)	Lipid	Fatty acid, dicarboxylate	LC/MS Neg	201.2	C08277	28073	26050	12019	12022	29431	27486	24978	19642									29358	34607	31500	26697	35753	23620	31145	23350	26976	38040	38140	27778	40773	33090	36305	34390
suberate (octanedioate)	Lipid	Fatty acid, dicarboxylate	LC/MS Pos	175	C08278	42653	49389	34714	36632	58505	72644	43840	40627	46166	20250	35618	28676	59806	67517	18124	23811	102687	57623	118581	131810	85214	73044	66394	117733	78004	74908	73957	86052	115197	119537	64336	97465
myristoleate (14:1n5)	Lipid	Long chain fatty acid	LC/MS Neg	225.3	C08322	336277	263743	285867	163788	254122	222563	226190	184805	36346	42444	50362	64646	271573	39058	99401	49276	311062	126579	194135	234397	339863	321278	157879	155952	336187	159037	1482322	290325	200622	242999	840031	1023043
palmitoleate (16:1n7)	Lipid	Long chain fatty acid	GC/MS	311.2	C08362	1992247	1621058	1093270	390291	971025	932661	807788	528530	61340	109355	53224	169940	168577	81314	59399	89937	1208530	177663	532056	751568	1928899	2389400	328872	491966	1544942	357363	14292767	2015198	471041	1176937	6834678	1715535
cis-vaccenate (18:1n7)	Lipid	Long chain fatty acid	GC/MS	339.3	C08367	2980661	2428115	1408069	1878431	2093625	1952704	1493867	1221950		157867	141159			182195	84216	129612	2426407	1356680	2493924	2554016	4781391	6360310	3046187	5512242	2341034	2070507	6649968	3733830	2977381	3614865	5256707	2999983
afromosin	Xenobiotics	Food component/Plant	LC/MS Pos	299.1	C10199											18077		15382	17936	15019	41211																
coumestrol	Xenobiotics	Food component/Plant	LC/MS Neg	267.2	C10205	110604	50093	32829	35680	99913	47009	35508	17977	4823	8104	7249	6875	5180	7726	12367	8215	48983	55718	91076	38197	48302	55377	88530	53940	42573	82589	72136	42510	46200	46823	46816	33754
daidzein	Xenobiotics	Food component/Plant	LC/MS Pos	255.1	C10208	1514295	2298418	1517491	260221	1636510	948172	210495	138601	207479	196898	312239	234833	184751	211336	184819	271680	263166	142970	230174	111878	231514	48388	96991	146263	90052	99359	409308	269072	441803	95819	53978	51486
daidzin	Xenobiotics	Food component/Plant	LC/MS Pos	417	C10216									75446	78108	50189	34596	39563	46536	43012	44816																
syringic acid	Xenobiotics	Food component/Plant	GC/MS	327.2	C10833	214550	174209	251681	163980	206360	194464	176114	141787	1664195	958912	862709	1069242	1139297	868773	810870	845303	160814	108167	123781	98889	102835	100403	66935	116840	107182	103622	130818	147875	151665	143737	163148	127972
leucylleucine	Peptide	Dipeptide	LC/MS Pos	245.1	C11332	752319	651965	715739	599333	1282179	693507	893654	718139	122899	45947	53893	80682	62258	63853	57143	42577	610514	424484	749543	863127	827554	404638	410069	530382	722071	1109499	2214831	2393974	2010821	885961	989003	658512
3-(3-hydroxyphenyl)propionate	Amino acid	Phenylalanine & tyrosine metabolism	GC/MS	310	C11457																	103607	93761	143459	37421	8126		65574	65499	77262	12297	147967	143366	15069	18912	103480	119831
maltol	Xenobiotics	Chemical	GC/MS	183	C11918	195142	276603	519243	285283	278340	230044	98026	170736	1335512	1134086	1232763	1376130	1043278	861993	793014	1080954	329417	287538	324468	246417	148594	170386	221301	252239	247949	303861	321340	315659	178093	200141	183861	189956
phytosphingosine	Lipid	Sphingolipid	LC/MS Pos	318.4	C12144		33009	53381	19408	16975	46473	36899	70245	1271065	196598	263570	991524	1060052	1175387	646955	491041	55464	48822	70277	72451	81754	203820	82806	101322	49884	53363		63839	30392	105670	66853	28437
N2-acetyllysine	Amino acid	Lysine metabolism	LC/MS Pos	189.1	C12989	657418	587989	151019	162688	143172	176746	133841	242965	292804	292552	250365	344878	295571	276411	323506	290064	283490	227027	287428	292791	540915	330769	271726	482221	196430	358236	389902	464198	309526	284260	272426	423551
equol	Xenobiotics	Food component/Plant	LC/MS Neg	241.1	C14131																	554223	357688	627539	393286	313024	256825	726606	553346	319279	464743	362246	369457	142678	376764	567247	247098
6,7,4'-trihydroxyisoflavone	Xenobiotics	Food component/Plant	LC/MS Pos	271	C14314	474386	562979	504553	360646	669103	509884	252692	257370																								
glycitein	Xenobiotics	Food component/Plant	LC/MS Pos	285.1	C14536		46996	30380		43232	17438			71743	95861	96687	76299	72172	76999	62071	83470	60893		132801	39919			26469	70588	25725	20707	35681	67091		33298		
9,10-hydroxyoctadec-12(Z)-enoic acid	Lipid	Fatty acid, dihydroxy	LC/MS Neg	313.3	C14828	55828	71325	55804	57532	91146	91957	70434	51694	12963	16282	12806	13923	9561	12085	9260		92524	98437	123824	103379	121265	83058	76678	66279	85696	144980	116815	105222	106939	104245	146714	100436
12,13-hydroxyoctadec-9(Z)-enoate	Lipid	Fatty acid, dihydroxy	LC/MS Neg	313.4	C14829	73676	98378	78512	74086	115624	83738	80601	41904	12064	21870	17296	18581	16233	14150	10974	13157	111180	121575	133810	130852	125561	126314	107389	122667	88053	165060	110063	105713	121125	121714	124365	123576
6-beta-hydroxylithocholate	Lipid	Bile acid metabolism	LC/MS Neg	391.3	C15515	169254	171406	517047	448838	119002	83065	561613	584553									542787	316770	381937	374871	471477	261269	275465	372240	448265	349450	313285	375845	172863	178136	360557	191679
hyodeoxycholate	Lipid	Bile acid metabolism	LC/MS Pos	357.2	C15517	138909	408915	94709	107260	207812	375021	128919	173032									214309	218965	236746	249380	336072	346144	197076	246271	297494	216463	320771	254360	102787	332235	310469	235129
24(S),25-epoxycholesterol	Lipid	Sterol/Steroid	GC/MS	343.2	C15632	226445	196355	157090	243189	277068	279939	257172	260294	193340		149411	301682	197532	172336	135941	131463	392702	209631	235676	143961	225950	151459	234674	294700	301217	229902	281440	235253	218479	162048	333714	283652
stearidonate (18:4n3)	Lipid	Long chain fatty acid	LC/MS Neg	275.3	C16300	524269	356845	349370	218585	414286	211309	306724	184134	37482	151747	104266	58995	55125	68649	71285	67102	425838	201162	385864	204374	598349	400751	303157	254800	355303	301462	1332173	440992	223161	292728	1126692	365004
docosapentaenoate (n3 DPA; 22:5n3)	Lipid	Essential fatty acid	LC/MS Neg	329.4	C16513	1982903	1168025	1319025	1706897	2258107	647083	1417164	830446	47641	470736	325729	169742	80146	74842	79243	222813	2140268	1516335	1979281	677863	2394401	2107304	2784695	2118309	1047388	1531852	1510398	1892454	1184314	1050841	3318004	2154740
dihomo-linoleate (20:2n6)	Lipid	Long chain fatty acid	LC/MS Neg	307.3	C16525	7441397	3415691	3998296	6068769	6620764	1453734	5910511	2677770	100472	720437	689812	229373	143691	127873	156942	407692	5165855	3357973	3362065	1323878	7356240	3815982	7571701	4861614	1998336	2498116	9894217	4926191	4255191	2055812	9119839	6503150
adrenate (22:4n6)	Lipid	Long chain fatty acid	LC/MS Neg	331.3	C16527	1827530	1124245	1411858	1703233	2055481	787791	1690517	916338	169730	551948	382829	134328	131510	214340	200570	319217	1433763	1361969	1369652	651460	3158441	1504541	2624564	1683573	653013	1041786	2109498	1526082	1507878	953824	3075903	2037632
docosadienoate (22:2n6)	Lipid	Long chain fatty acid	LC/MS Neg	335.4	C16533	762280	349361	338447	967948	569555	87252	538583	216010	8969	33988	38772	12349	12518	9238	12547	35296	429810	389043	314743	42249	484827	260549	510108	524967	78291	154657	373383	320523	159174	130363	459327	459830
docosatrienoate (22:3n3)	Lipid	Long chain fatty acid	LC/MS Neg	333.4	C16534	1041545	507845	569232	930556	647547	268780	810061	451414									581756	579034	528792	371497	1046968	493958	901442	814108	133835	374993	274201	629288	526020	327528	727426	844603
nonadecanoate (19:0)	Lipid	Long chain fatty acid	LC/MS Neg	297.3	C16535	1087132	318216	266214	626567	1099224	121216	689646	212688	32327	166098	172178	51107	45874	38145	63350	187619	1118013	578032	690942	90288	921134	816188	1314464	619086	247039	459120	1658763	589273	662383	265802	1275048	1225989
pentadecanoate (15:0)	Lipid	Long chain fatty acid	GC/MS	299.2	C16537	273830	232713	214647	231804	271973	213582	187765	167621	58663	102501	83127	75517	95866	144591	76150	90033	870163	601031	731086	792960	2116333	1959956	1156617	1631535	502333	777890	1550493	1014769	930303	1033506	2700298	1673258
threitol	Carbohydrate	Nucleotide sugars, pentose metabolism	GC/MS	217.1	C16884	302459	334913	269680	244582	94117				482411	91539	220151	156828	246644	166324	203453	198212																
alpha-muricholate	Lipid	Bile acid metabolism	LC/MS Pos	373.3	C17647	1104335	1225053	1998009	2215699	1266400	1493004	2756631	2827367									2117882	2042291	2136872	2620703	2313847	2112402	1954929	1919628	2435993	2457734	1830622	2081265	1770548	1859061	1903822	1794057
gamma-muricholate	Lipid	Bile acid metabolism	LC/MS Neg	407.3	C17649	26822	26518	43846	43148	108318	107000	105545	65646					5962	4656		6148	192209	88992	131604	56004	390661	72253	193787	154362	269240	160876	172409	152075	179816	210166	235931	137420
beta-muricholate	Lipid	Bile acid metabolism	LC/MS Pos	391.2	C17726	438326	633822	4549885	4722925	826326	1138311	6456747	6603404									2616284	1105688	2895288	3891654	2804298	2433093	1466914	2688364	3570285	2524085	1055054	2570003	2324682	2169447	2133964	949743
pheophorbide A	Xenobiotics	Food component/Plant	LC/MS Pos	593.4	C18021	74489	157208	107237	21897	93984	320564	34946	87231	5443479	3408842	2416096	8134009	11928548	6711381	4886159	2272456	133156	83463	149322	125737	53175	371482	159575	115154	339870	152163	228749	177165	124997	557103	170260	34631
gallate	Xenobiotics	Food component/Plant	GC/MS	281	C01424		171764	174987	137093	250235	312187		59313																								
lactobionate	Xenobiotics	Chemical	GC/MS	204.1	D02009									21693780	21690028	17026916	14788469	14654061	8306403	19887568	26065048