#METABOLOMICS WORKBENCH amitch_20180414_194139 DATATRACK_ID:1379 STUDY_ID:ST000956 ANALYSIS_ID:AN001569 PROJECT_ID:PR000657
VERSION             	1
CREATED_ON             	April 19, 2018, 12:26 pm
#PROJECT
PR:PROJECT_TITLE                 	Determine metabolomics signatures important for the ability of Streptococus
PR:PROJECT_TITLE                 	gallolyticus to promote colon cancer cell proliferation
PR:PROJECT_SUMMARY               	"It is now known that intestinal microbiota influences the development of
PR:PROJECT_SUMMARY               	colorectal cancer (CRC). This microbe-CRC connection suggests a potential
PR:PROJECT_SUMMARY               	paradigm shift in the way CRC is detected, treated and managed. Knowledge of
PR:PROJECT_SUMMARY               	specific microbial components involved in the development of CRC is critical to
PR:PROJECT_SUMMARY               	moving this field forward. Among the bacterial species known to associate with
PR:PROJECT_SUMMARY               	CRC, Streptococcus gallolyticus subsp. gallolyticus (Sg), previously known as S.
PR:PROJECT_SUMMARY               	bovis biotype I, stands out as having a strong and well-documented clinical
PR:PROJECT_SUMMARY               	association supported by numerous case reports and surveys over the past several
PR:PROJECT_SUMMARY               	decades. We and others also found that Sg is present in a substantial percentage
PR:PROJECT_SUMMARY               	of CRC patients (up to ~ 74%). We further demonstrated that Sg actively promotes
PR:PROJECT_SUMMARY               	colon tumor growth. These exciting discoveries underscore the importance of Sg
PR:PROJECT_SUMMARY               	in CRC with respect to both function and clinical relevance. Further
PR:PROJECT_SUMMARY               	investigation into the molecular details of the Sg-CRC relationship should have
PR:PROJECT_SUMMARY               	a high priority. Going forward, the key question is how Sg promotes colon tumor
PR:PROJECT_SUMMARY               	development. Data from our lab led us to hypothesize that Sg produces certain
PR:PROJECT_SUMMARY               	metabolites that contribute to its ability to promote cell proliferation. We
PR:PROJECT_SUMMARY               	propose to identify the metabolites important for promoting colon cancer cell
PR:PROJECT_SUMMARY               	proliferation. Our approach is based on two recent findings. We discovered that
PR:PROJECT_SUMMARY               	there are variations among Sg strains in the ability to stimulate host cell
PR:PROJECT_SUMMARY               	proliferation. We also observed that the ability of Sg to promote cell
PR:PROJECT_SUMMARY               	proliferation is bacterial growth phase regulated. Thus by comparing the
PR:PROJECT_SUMMARY               	metabolomics profiles of different Sg strains, and Sg strains from different
PR:PROJECT_SUMMARY               	growth phase co-cultured with colon cancer cells, respectively, we will identify
PR:PROJECT_SUMMARY               	metabolomics signatures that correlate with the ability of Sg to promote cell
PR:PROJECT_SUMMARY               	proliferation. These metabolites will then be investigated in more detail in
PR:PROJECT_SUMMARY               	future studies. In addition, DNA methylation pattern in cells treated with Sg,
PR:PROJECT_SUMMARY               	negative control bacteria and media only will also be compared. "
PR:INSTITUTE                     	Texas A&M Health Scicence Center, Institute of Biosciences and Technology
PR:DEPARTMENT                    	Center for Infectious and Inflammatory Diseases
PR:LAST_NAME                     	Xu
PR:FIRST_NAME                    	Yi
PR:ADDRESS                       	2121 W. Holcombe Blvd., Houston, TX 77030
PR:EMAIL                         	yxu@ibt.tamhsc.edu
PR:PHONE                         	NA
#STUDY
ST:STUDY_TITLE                   	Determine metabolomics signatures important for the ability of Streptococus
ST:STUDY_TITLE                   	gallolyticus to promote colon cancer cell proliferation
ST:STUDY_SUMMARY                 	HT29 cells were treated with Sg TX20005 stationary phase, Sg TX20005 exponential
ST:STUDY_SUMMARY                 	phase (negative control), and Sg TX20008 stationary phase (negative control),
ST:STUDY_SUMMARY                 	and media only (baseline control). The cells were washed and aliquoted. One
ST:STUDY_SUMMARY                 	aliquot was pelleted and stored at -80C for metabolomics analysis. DNA was also
ST:STUDY_SUMMARY                 	extracted from the other aliquot for DNA methylation studies.
ST:INSTITUTE                     	University of Florida
ST:DEPARTMENT                    	SECIM
ST:LAST_NAME                     	Xu
ST:FIRST_NAME                    	Yi
ST:ADDRESS                       	2121 W. Holcombe Blvd., Houston, TX 77030
ST:EMAIL                         	yxu@ibt.tamhsc.edu
ST:PHONE                         	NA
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	40
ST:STUDY_COMMENTS                	SECIM pilot and feasibility, NIH U24 DK097209
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENOTYPE_STRAIN               	HT29 cell line (colorectal cancer)
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	HT29-1	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-2	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-3	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-4	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-5	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-6	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-7	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-8	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-9	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-10	Treatment:Control	Label=No bacteria; Description=media only (baseline control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-1	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-2	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-3	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-4	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-5	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-6	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-7	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-8	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-9	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX08-10	Treatment:Condition-1	Label=TX20008-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-1	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-2	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-3	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-4	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-5	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-6	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-7	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-8	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-9	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-S-10	Treatment:Condition-2	Label=TX20005-S; Description=stationary phase
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-1	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-2	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-3	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-4	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-5	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-6	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-7	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-8	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-9	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
SUBJECT_SAMPLE_FACTORS           	-	HT29-TX05-E-10	Treatment:Condition-3	Label=TX20005-E; Description=exponential phase (negative control)
#COLLECTION
CO:COLLECTION_SUMMARY            	HT29 cells were treated with Sg TX20005 stationary phase, Sg TX20005 exponential
CO:COLLECTION_SUMMARY            	phase (negative control), and Sg TX20008 stationary phase (negative control),
CO:COLLECTION_SUMMARY            	and media only (baseline control). The cells were washed and aliquoted. One
CO:COLLECTION_SUMMARY            	aliquot was pelleted and stored at -80C for metabolomics analysis. DNA was also
CO:COLLECTION_SUMMARY            	extracted from the other aliquot for DNA methylation studies.
CO:SAMPLE_TYPE                   	new
#TREATMENT
TR:TREATMENT_SUMMARY             	HT29 cells were co-cultured with S. streptococcus gallolyticus strains TX20008
TR:TREATMENT_SUMMARY             	(stationary phase), TX20005 (Stationary phase) and TX20005 (Exponential phase).
TR:TREATMENT_SUMMARY             	Cell storage: After collection ells were stored at -80 C Cell growth
TR:TREATMENT_SUMMARY             	container:10 cm plates Cell percent confluence:80% Cell media: F12/DMEM 1:1 +
TR:TREATMENT_SUMMARY             	10% FBS Cell harvesting: Trypisinization
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	No details provided. HT29 cells
SP:SAMPLEPREP_PROTOCOL_FILENAME  	GMetabolomics_LCMS_Protocol_092117.pdf;Appendix_A_Internal_Standard_Prep_GLCMS.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)
CH:FLOW_RATE                     	350ul/min
CH:SOLVENT_A                     	0.1% Formic Acid in Water
CH:SOLVENT_B                     	Acetonitrile
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_RESULTS_FILE               	ST000956_AN001569_Results.txt	UNITS:peak height
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak height
MS_METABOLITE_DATA_START
Samples	HT29-1	HT29-2	HT29-3	HT29-4	HT29-5	HT29-6	HT29-7	HT29-9	HT29-8	HT29-10	HT29-TX08-1	HT29-TX08-2	HT29-TX08-4	HT29-TX08-3	HT29-TX08-6	HT29-TX08-5	HT29-TX08-8	HT29-TX08-7	HT29-TX08-9	HT29-TX08-10	HT29-TX05-S-1	HT29-TX05-S-2	HT29-TX05-S-6	HT29-TX05-S-3	HT29-TX05-S-4	HT29-TX05-S-9	HT29-TX05-S-5	HT29-TX05-S-7	HT29-TX05-S-10	HT29-TX05-S-8	HT29-TX05-E-4	HT29-TX05-E-1	HT29-TX05-E-3	HT29-TX05-E-5	HT29-TX05-E-2	HT29-TX05-E-6	HT29-TX05-E-7	HT29-TX05-E-8	HT29-TX05-E-9	HT29-TX05-E-10
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-1	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-2	Treatment:Condition-3	Treatment:Condition-3	Treatment:Condition-3	Treatment:Condition-3	Treatment:Condition-3	Treatment:Condition-3	Treatment:Condition-3	Treatment:Condition-3	Treatment:Condition-3	Treatment:Condition-3
2-AMINOETHYL DIHYDROGEN PHOSPHATE;ETHANOLAMINE PHOSPHATE	3161406	2403085	546671	586616	545950	3387633	736148	246111	3212875	509838	458781	380225	2289542	399438	696547	599414	2802378	505591	3647188	3280086	68658	26410	37936	70758	82772	71626	62657	73990	49363	30964	356079	574196	459746	419005	428743	629465	384731	567032	498268	485989
2-hydroxyglutarate	315651	144355	157804	165283	147438	338663	260368	141792	269946	165884	125181	101460	132312	109362	176275	248857	313120	154814	263489	206959	455529	237605	348601	305383	413036	364227	461617	547041	429211	343808	131727	170782	225403	215812	225397	157992	147752	341573	331109	399875
3-Aminosalicylic acid	89363	89543	80613	77907	93062	73612	88739	67967	55006	80856	103336	103225	107311	84660	93783	96808	76331	82146	80342	87168	50156	56531	104140	94707	62028	84836	77759	97779	98300	104296	83990	96398	78315	69007	79648	97180	101257	93917	78519	92164
3'-CMP	52111	12653	47205	56654	43571	41010	56222	56871	53772	65761	70906	64783	29086	56275	55506	49001	46223	105409	55522	42404	75291	150549	138612	68764	77179	70841	82913	175912	76345	149977	56894	56906	57907	90003	67129	73220	61996	75070	70034	65831
3-SULFINO-L-ALANINE	252030	169568	151128	148094	191347	315553	150802	122979	237160	172249	147774	173644	175112	129520	213627	142483	152139	149455	163586	148289	212470	179540	177435	239816	200790	212319	213253	303403	338836	238739	160907	141368	182931	149652	168705	141234	166178	157999	77900	136154
4-oxoproline;5-OXO-L-PROLINE	18500000	7952333	12600000	9865907	7877400	16900000	15300000	6742623	15600000	12800000	10300000	5333308	6971805	7769534	10700000	8347217	16500000	13500000	15200000	13000000	16200000	7587859	8837357	13400000	16600000	14600000	17200000	17200000	18300000	9731873	5915766	9928253	11700000	11400000	10800000	9490728	6268848	14900000	15100000	16000000
6-PHOSPHOGLUCONIC ACID	4412964	2672254	5120832	6507468	4161616	3630788	5339573	1993116	4237117	4477748	5678869	4963887	7112035	6471441	7063468	3916399	2821931	5928347	6920435	9404543	8528473	4547973	3976163	7049534	6852071	6988857	4628508	4497353	10000000	5611697	7566937	8298936	5587344	10200000	9975036	10200000	7590630	9507970	9754690	9435437
ADENINE	3978199	5563044	4967704	6890070	8032184	3952093	5252996	7495253	4505865	4949059	4866527	4726074	3660663	6784755	9419021	5693796	3655606	7850112	4044734	3045237	1637950	1142561	1115041	1287081	1455840	1444680	1395826	1774430	1699622	1556909	6211441	5749052	5193580	5507052	4586496	5493521	6294468	5067468	4800871	2772902
ADP	21300000	4454461	7992831	4798049	3942942	18900000	11600000	3269358	13100000	10100000	7092663	1921112	4054110	1938813	3079016	2878722	17400000	6113970	17300000	10600000	7945549	3956022	6037613	6518522	8336870	5938666	6824671	13100000	7530615	5204064	1480982	4848381	9433094	6137958	8328911	4339311	2633830	10900000	12100000	16700000
ASCORBIC ACID-2H	62917	41158	49748	52482	50056	56590	50654	58483	46701	60211	36937	47983	49759	35032	105616	526086	49108	43948	50201	38368	65490	39567	36999	64287	64414	61798	57650	56961	55476	52889	43335	47762	42988	65437	70852	54682	17158	46731	49777	57026
ASPARAGINE	2587226	2428757	2187742	3004018	2744744	2581272	2719564	1985720	2583761	2591129	2534462	2296783	2651740	3505288	3804465	2585224	3419261	2211554	2757733	2607294	4765647	2719105	2764650	3848377	4265496	4025613	4477147	3936552	4835271	2956794	3235679	2720173	2678039	2304045	3157855	2846964	3300158	3082671	2989464	3005497
ASPARTATE	38300000	24700000	26100000	24300000	21900000	43000000	37800000	16600000	37500000	29800000	26600000	14200000	18000000	20400000	28400000	16600000	41800000	24700000	38300000	29200000	38400000	30100000	29200000	36900000	41900000	41100000	42200000	56400000	48500000	36900000	13600000	21100000	26600000	21200000	25600000	22800000	17900000	38000000	32800000	36300000
BOC-L-Tyrosine_R1	144000000	148000000	148000000	147000000	153000000	150000000	157000000	159000000	149000000	148000000	152000000	144000000	146000000	143000000	157000000	156000000	147000000	147000000	152000000	158000000	143000000	153000000	144000000	153000000	146000000	154000000	157000000	147000000	158000000	152000000	148000000	149000000	149000000	151000000	152000000	150000000	151000000	152000000	147000000	148000000
BOC-L-Tyrosine_R2	102000000	102000000	108000000	106000000	108000000	105000000	108000000	109000000	105000000	105000000	107000000	105000000	106000000	98200000	108000000	107000000	99900000	103000000	104000000	102000000	105000000	109000000	105000000	109000000	110000000	105000000	106000000	102000000	107000000	107000000	109000000	105000000	103000000	108000000	106000000	104000000	104000000	106000000	108000000	106000000
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	643950	454745	597227	913432	793894	827001	1117597	585820	655674	837157	672046	37600000	603695	636622	754399	430863	717168	729239	764539	942901	3017491	843587	710710	1146769	856777	889938	20000000	833115	982426	700621	700602	633935	1429430	797188	655126	770634	351403	618560	598583	689609
C5-SUGAR ALCOHOL	66468	59709	78847	77965	86332	65317	72596	113852	67048	66816	104208	82639	40058	101875	73533	62327	89458	73879	70672	81408	69379	57204	24738	66473	72974	47875	26970	27981	87392	30017	143522	109768	90460	71172	120864	112904	88898	71875	33390	66471
C6H12O6-HEXOSE/KETOSE/INOSITOL	2121802	1805917	2629786	2492930	2277181	2379128	3261226	1048317	2355799	2686426	2548238	2916884	1636371	1888492	2593636	2261053	1384948	2011760	2462319	2580239	2591586	1760457	1613051	2445907	2396769	2292673	3253336	1804571	2692952	1931330	1464932	2584186	2736718	2078368	2415349	2798675	1741573	2365179	2346551	2422837
CARNOSINE	71001	16882	143078	136256	148445	33476	171178	162128	29835	136656	159156	109500	17891	158884	155191	116115	85356	148811	0	17091	95976	347596	285691	0	101955	84266	117691	393039	0	342444	164311	154102	151285	154075	32932	127347	150814	99647	23844	73513
CITRATE	11700000	8588577	9140754	8934615	8117480	12300000	10400000	5060122	11400000	11000000	6573960	4902730	4498129	4264710	6096485	2417201	7868593	9660760	9084998	6398065	12800000	6882881	7842221	9263418	13000000	9488690	12400000	10600000	10300000	10600000	4202746	6181545	10800000	8231018	7527163	6041088	4190713	9511699	9799509	10700000
CMP	6442590	3858835	4822269	4838437	4290803	6669999	6053690	3647421	5707327	5220962	4623985	3034721	3565830	3449927	4196519	3586026	4947750	4810143	5505881	5029179	3426013	2037481	2031808	2465161	3567362	2886249	3351458	3995979	3423338	2655698	2793485	3690410	4401419	4302016	4524205	4612196	3554607	5597166	4957396	5469863
CREATINE	10100000	4476853	7222338	6182005	5870470	10200000	9990664	4022828	8955276	7763087	6459796	1888743	3192821	3165292	5472065	4943922	9880719	7052069	8986463	7094717	11600000	5840367	6618009	9250378	12300000	10600000	8568645	11000000	12000000	7634456	2520982	5691406	7484940	5861241	6599325	5955747	2915748	8950624	8180574	8517226
Creatine-D3	2003584	2340670	2277834	2485870	2411871	2009478	2127067	2558604	1983638	5084943	2172279	1512262	2582007	2393640	2553268	2110317	2183582	2202538	2037857	2140935	1913984	2267377	1981487	2143423	2053212	2106645	1491798	1626571	2126526	1886531	2437585	2161518	2075160	2040881	2126984	2236944	2360204	2576619	6510880	1746147
Cyclic ADP-ribose	329275	148853	244545	215973	232451	361969	346461	196663	287959	276324	241250	116974	118070	133891	169070	180092	342497	242969	311233	390331	331205	179916	215153	236585	307496	303677	328871	477367	306575	259893	85250	176642	240149	198840	233610	221291	108272	344860	318891	359221
CYS-GLY	461369	246415	377326	329329	355360	706835	731976	130406	499048	420300	427017	107169	180388	282803	398913	343218	619664	432050	566508	567788	605599	749188	632840	469688	586185	707132	662968	1856829	614641	1465145	137222	355498	411547	351448	476763	426031	182856	604949	465689	435658
CYTIDINE	86701	160518	54629	72456	87521	85860	49251	65646	97700	50483	50440	77546	149731	77057	81983	48389	53371	45840	74128	80966	1247799	958835	881589	917623	1038414	1058548	972791	1051069	1160887	1207536	84508	53103	38641	39007	76950	62650	75273	80924	73557	60969
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R1	990126	591991	638822	549083	520565	1245585	956086	558909	939843	745194	558557	448775	491432	513541	612230	1530424	728440	671454	953545	746965	1122044	667781	568685	767262	1088828	1098118	1111829	1113063	876593	664469	373525	527937	768907	669668	739000	473789	374751	851215	880465	1034100
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R2	20949	14869	14476	14996	13259	15055	14548	15543	26992	54555	13533	18775	27900	24225	18686	125704	17968	16188	12556	17074	35890	25928	12909	38845	38000	22773	21716	28282	15411	16113	28136	26371	16697	31038	35450	29872	15584	16861	57023	17151
DIHYDROXYACETONE PHOSPHATE	4241706	1757504	2043074	2996287	2330624	2884999	4452196	1059276	3263557	2445607	3637155	3885231	4580670	3665022	4357770	2897899	3681228	3717009	5366375	3865820	15200000	2361328	2942629	9820749	9698288	11000000	6327393	3916484	13400000	2537178	4027769	4827843	4997379	4041368	7219761	4210722	2679674	7535770	6506234	6017381
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose	1103961	462208	720429	569963	460313	1106209	747698	366679	996295	671329	591506	4255774	450279	762965	890888	838882	944956	2077295	1124087	827344	1318710	2910910	2556478	1171430	1116711	1215399	3564736	4651389	1469754	2909374	700313	560916	922197	1811354	812156	752684	420690	1008751	1049165	1216479
Docosahexaenoic Acid (22:6);Docosahexanoic Acid	20161	14772	543504	120965	160641	80996	264570	0	0	38410	16704	0	0	0	0	0	0	45334	42213	46092	73642	11794	0	11604	147211	40327	91407	13577	0	0	0	16795	78318	35562	42935	21098	0	0	55979	11555
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE	8156971	6417033	12100000	17700000	16400000	7050440	17300000	7586693	8965874	17100000	36800000	20500000	8527949	19600000	20400000	22700000	5465079	28800000	12600000	13600000	19100000	12700000	10200000	14100000	14700000	15300000	13200000	9394722	17000000	12300000	24700000	31200000	33200000	17900000	14800000	46400000	20500000	13500000	14400000	10900000
D-SACCHARIC ACID	122195	53774	96450	132270	81318	111950	103682	57212	87652	107676	81658	69232	56299	55621	164235	786745	74972	109811	99132	100799	206171	114643	105933	168268	212295	161659	175402	183823	195383	121005	47993	77166	90561	110194	103697	80115	58468	131771	137576	167222
Fumaric Acid	745511	158109	285283	203233	179254	607803	487490	124228	468292	305915	254125	106540	147199	104893	153913	195271	722504	175779	571750	548235	1124789	312937	513874	853341	1065093	1119111	1356301	1159092	1276344	530033	96769	292753	288386	223403	496742	255912	135021	796506	717682	712989
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	8290951	3127808	15500000	12300000	11400000	8034901	20200000	7053408	7766868	15400000	14900000	8345933	2761254	9223888	12200000	13900000	5221723	14600000	5367180	4708835	4257966	2493633	2177793	3465865	3674252	3269359	3045501	3455493	4330106	3178328	7543113	14400000	17900000	14000000	6243841	16800000	8711773	8650071	7157291	7846668
GLUCOSE/FRUCTOSE_R1	40000000	13300000	22700000	15600000	14100000	40300000	34700000	9221082	33800000	27100000	18800000	11500000	9833873	8242653	15400000	17100000	27200000	31100000	36300000	23300000	45800000	24500000	31700000	37500000	44500000	42000000	51100000	54400000	47900000	35900000	11100000	16400000	26500000	27400000	25000000	16700000	8654455	41800000	40100000	44900000
GLUCOSE/FRUCTOSE_R2	13200000	4236690	7385694	5151765	4506159	13000000	11200000	5381849	10900000	8876563	6424576	3818223	3083990	2554616	5030520	5656606	8959775	9898596	12000000	7437527	16900000	8372114	11000000	12500000	15800000	14800000	16700000	18300000	15800000	12500000	3547295	5225629	8710659	8954250	8230007	5383208	2997882	13500000	13100000	14600000
GLUTATHIONE	76000000	34300000	66100000	55000000	54000000	75500000	84500000	27100000	67900000	66700000	56600000	21100000	26000000	34600000	53200000	52000000	74100000	64400000	70500000	57700000	77600000	40700000	39900000	57800000	71600000	67000000	68000000	82200000	64500000	53800000	24600000	53500000	63300000	59200000	56800000	58700000	26600000	80000000	70900000	78700000
GLYCERIC ACID	2405742	3513395	3178052	3438271	3268692	1873789	2846720	5993284	2169910	3427239	3764732	4924177	3160547	3051853	3256860	4836628	3289630	2154837	1828330	2556011	1750927	2230759	2148796	2047952	2345719	1685202	1758114	1127889	1781430	1915303	3393863	2772950	2623374	1830742	2158262	2517704	4102636	1762883	1781632	1804134
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE	4617906	13000000	13000000	16400000	23700000	6164819	15300000	5502334	7204173	14900000	8135879	10200000	6651400	14700000	25400000	11300000	2447720	13700000	4911478	3419212	3950392	1087609	1361847	3146244	3273389	3049541	2503627	1280322	3403524	1693604	7790959	8554969	13700000	9407348	4513575	7119487	6443613	3680771	3871154	4176545
GLYCOLATE	620898	390544	508658	421101	428194	350218	339721	410248	388893	384211	411802	551413	422518	379487	516470	1353649	436465	359016	359150	340046	442911	364376	534982	420785	493504	383715	355358	384891	428458	381481	444218	359666	393714	430576	392912	430255	488532	442908	508123	516432
Guanosine	631774	1389379	716123	939103	1123099	714985	644148	744897	1086949	549968	498402	1052436	1288782	898854	994531	646557	401885	416837	576280	970795	1022901	448906	395793	699659	885145	919364	1194765	552974	852128	587467	778847	542513	307773	430056	701535	710209	734769	740342	674295	445491
HOMOCYSTEINE	30398	12783	25364	18494	13607	25147	22360	18866	27494	18061	21134	13635	17561	15345	17613	19362	50556	22565	25033	20169	28211	20941	29344	24574	27361	24724	27637	28526	30699	24993	0	33933	22382	16358	19835	23872	14760	25638	29090	42093
INDOLE-3-ACETATE	40433	30920	69174	57614	66364	38070	79825	36049	37382	51508	56797	41881	28013	56951	58444	45848	37318	60572	37478	33666	13707	0	0	0	11411	9257	10057	8404	0	0	45306	53576	64509	57472	37789	56197	41790	48733	44880	42463
ISOCITRIC ACID	1195255	529678	766038	833435	697847	1122007	975173	497980	1059798	972580	575678	411264	399390	346217	486365	596812	749155	795977	867970	587652	1212025	639431	729234	835749	1183030	875189	1044757	1048299	875184	970666	340756	547125	857255	780716	643172	522405	392250	857583	917545	1079790
LACTATE	143000000	63500000	95700000	84500000	75200000	129000000	121000000	62700000	119000000	101000000	89000000	58000000	57100000	59600000	88000000	80600000	150000000	113000000	138000000	105000000	156000000	96500000	115000000	134000000	157000000	133000000	143000000	170000000	170000000	115000000	47500000	82100000	111000000	97400000	110000000	84500000	59500000	143000000	145000000	149000000
LACTATE-dimer	11900000	9112864	11600000	11100000	11000000	13900000	13800000	9077434	12600000	12500000	11900000	7520626	8897494	9781282	11300000	11300000	15100000	13900000	14800000	13300000	13500000	12300000	11600000	13900000	12500000	14400000	15000000	15100000	15900000	12800000	7536896	11400000	12100000	11900000	12700000	11800000	8588197	13600000	12400000	12500000
L-ARGININE	2218924	2351254	2703002	3412352	3122610	2135326	2989910	4796562	2179784	2983021	2982361	3773987	2276301	4858511	3839515	3401200	4201029	3262111	2180445	1987899	3831947	6109483	4526542	3152589	3379339	3235574	3311306	5877400	3773994	5230811	4251037	3390133	3112502	3314379	2267868	3475411	4172800	1997083	1991364	2088385
L-CYSTATHIONINE	37444	21933	27293	32862	28253	23312	22470	17719	28170	25915	27389	18684	17682	28228	17286	17355	28589	19349	29062	0	37563	25986	33838	24300	29896	22483	17876	84090	36949	41852	12238	22101	23663	28677	24933	23476	20556	32807	39067	34101
L-CYSTEINE	660191	524562	434420	509922	429281	575493	477712	184385	656731	464564	479707	190779	387504	555667	558025	417477	842392	412739	566887	557012	838321	642280	281176	710283	894943	731174	526751	388334	700720	455428	380598	426206	362959	364390	618163	569696	316136	570727	471947	514071
LEUCINE	136451	60695	78833	74626	75751	116312	106434	65546	119300	94399	85705	56204	59321	59894	79665	82470	115836	95474	104461	107741	166907	90384	90942	120498	135824	129115	156050	138145	162157	90889	52390	77154	103619	89039	114893	76511	65951	132599	129308	140525
L-GLUTAMIC AC.D N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;O-Acetyl-L-Serine	64700000	37700000	51400000	46300000	41800000	63300000	65800000	31400000	61000000	55400000	44700000	26900000	27300000	28600000	44700000	31600000	57100000	44000000	55900000	52800000	72800000	40400000	42000000	62300000	74200000	63300000	64200000	57100000	77700000	47400000	22300000	39700000	52900000	36200000	51000000	41900000	26400000	62800000	54800000	59300000
L-GLUTAMINE	16400000	9397780	10600000	10200000	9945851	16600000	14100000	9060801	15100000	12400000	9415143	6448739	5960746	6934584	8866585	7312922	15700000	9550170	11300000	9624599	19700000	10500000	11300000	16800000	20500000	18900000	17700000	18300000	20300000	12000000	6555937	9675651	11000000	9308985	11000000	10100000	8134796	12600000	12300000	13500000
L-HISTIDINE	4149849	2639388	2819704	2813839	2696469	4214478	3984664	1504980	4065173	3061572	2482988	1692742	1953885	2304377	3175700	2402777	3604870	2630543	3681032	3219759	4285761	2268216	2044238	3543051	4066199	3574714	3939561	4286589	4829605	2526431	2023940	2728007	3312309	2607246	3420749	3127342	2064636	3876772	3532573	3853361
L-ISOLEUCINE	88690	49266	52582	45541	40474	80054	61636	37629	73107	67343	39612	32980	38604	35635	52617	53356	64472	60087	70593	64609	68354	56956	64147	71226	75215	67189	73464	109428	72077	90889	36438	50395	76958	51345	64002	48370	34892	81887	74405	82544
L-KYNURENINE	40674	27236	13654	14150	9928	23251	14805	8381	28363	13744	25867	17564	11360	7507	29065	9294	36933	28714	27865	12280	0	9111	11558	8426	7674	9129	10165	13011	11793	8896	8575	13995	23557	26531	13416	13139	10177	25509	31189	48017
LL-2,6-DIAMINOHEPTANEDIOATE	162378	61867	158152	169660	140960	206776	226238	149914	166056	218637	223812	215337	103272	229352	182773	163592	172091	240661	175426	159640	534404	1216093	956490	295428	527428	493193	430071	1411204	313827	1647706	175600	176413	156153	219828	200554	255938	118156	195675	181857	164757
L-LYSINE	23400	15700	13663	24071	14730	20342	22637	17738	20558	14633	22463	24337	17873	18052	22620	17954	19809	19166	17387	16505	59918	30899	29392	60669	56275	48888	27370	49943	51538	56968	17342	15574	21749	18069	22547	21297	19138	33942	22188	24052
L-METHIONINE	1562187	784872	1053709	1104057	1108633	1571784	1354968	798574	1337825	1167984	1053168	680014	673754	1053286	1186940	1124316	1527534	1352932	1475952	1198103	2508716	1747987	1594945	1761390	2300982	2132917	2129916	2506709	2414161	2012180	945749	1051219	1191244	1273116	1406908	1214730	965342	1798639	1641136	1719581
L-Phenylalanine-13C6	389639	423691	421070	405231	427116	406319	434003	434038	389384	408416	399670	391499	367598	431296	438416	415483	376979	404736	402470	416930	386407	435803	444797	399465	382727	384692	403024	389390	406119	418387	455897	451925	390489	415803	428064	400859	421908	393464	402193	388624
L-SERINE	4896124	7534530	6767023	9023139	8172009	5426197	7443861	3916037	6555639	7147788	6709031	5889135	7761618	9905169	12100000	7317712	4060242	4712741	6249791	6280836	7650800	5109779	3357270	7233418	6539469	6626709	4786195	3184999	8377490	3790579	9375354	8447519	7404580	6121021	7085316	9030150	9834435	4684701	4868703	4011884
L-TYROSINE	1804858	1097665	1173998	1164834	1120686	1820617	1479004	963042	1779197	1352340	1131458	808168	873936	916008	1101056	1050132	1591823	1333891	1621313	1727770	2240535	1208253	1133220	1669429	2091962	1887359	1937746	1717787	2278435	1382654	907898	1138973	1363440	1223522	1598829	1201295	860855	1775356	1818099	1848702
L-Tyrosine-13C6	199936	183993	188855	175311	181300	187009	184444	218577	184128	192386	190421	189821	201034	175648	206006	186986	181303	196078	172929	205243	180543	201773	186885	198371	177432	187233	192319	175837	195196	187464	195939	200814	179449	199033	190964	197189	184765	189247	183721	180710
L-VALINE	105256	46153	54517	60275	49825	103431	80505	34660	89278	80487	51375	40265	33512	37319	61672	56687	99650	71528	97677	76483	124901	52595	53245	94714	143586	97823	130870	87253	133896	63033	35788	51454	77139	76573	91064	60997	43804	107815	100264	105500
MALATE	1284342	386407	699036	422267	402296	695806	587690	277342	800171	608221	412972	429990	312132	186253	432394	395505	548021	451289	642945	477325	1346680	632086	1005638	790452	1534065	613414	716772	774190	951609	780139	241102	390480	707432	678198	706874	456536	218196	884360	1514757	1472519
MALATE;OXALOACETATE+2H-H	34300000	6229588	13800000	7299243	6732213	27500000	21300000	3978597	21900000	12900000	10100000	4701749	5726027	3114661	5841482	6797943	25800000	6193684	23400000	18900000	46900000	12000000	21900000	32400000	43300000	35300000	42500000	41700000	45000000	22500000	3667490	9730182	12000000	9464294	19600000	9651539	4772897	30900000	29500000	31300000
Mannitol;HEXOSE ALCOHOL	58898	139126	250805	166876	389470	168603	148419	188025	108194	205575	234868	207795	135994	213829	295901	142997	140140	136541	76204	108291	90983	75605	69126	100448	114912	99747	97162	60191	126620	67755	233042	160775	146873	105309	127037	152419	247663	151920	121239	86940
N-ACETYL-DL-GLUTAMIC ACID	149130	58951	136996	90120	91266	128560	171436	58553	107906	123938	99844	54519	55615	53855	89053	86369	115581	119679	111918	92443	99229	55725	83730	72092	95429	86420	93114	120786	91353	73931	48996	93296	136237	109683	85841	84979	51273	135326	128358	132330
N-ACETYL-HEXOSAMINE	942126	593024	678897	719987	681383	1259530	1123365	436010	885857	968251	723532	305565	530097	480299	568069	379738	780197	836246	1084716	947622	1146103	713505	656479	976281	1196322	994910	963206	1094488	1084616	840627	249644	619436	912721	614689	1011886	754031	201628	810991	929709	807101
N-ACETYL-L-ALANINE	325203	154684	194805	193747	171551	310737	245000	147246	295779	212106	193581	140835	165765	154870	183327	192676	330351	241708	280821	268407	615864	456904	515386	479505	579689	531416	579383	828500	618322	573511	149921	200569	224720	229365	321615	188427	156890	396147	400674	417171
N-ACETYL-L-ASPARTIC ACID	738991	288870	399808	351632	316562	647630	565445	209165	609267	440215	385368	226708	205666	198149	290356	310087	610597	436872	606102	463098	859030	430665	526639	621771	837431	666055	738200	952312	829484	580388	162522	320914	521573	386241	519968	336393	188125	794498	759913	812900
N-ACETYL-L-LEUCINE	437512	619607	436160	435141	4130139	825995	4907555	3685670	4837449	268904	280119	538254	560784	1020730	724845	3373691	1890008	1877550	835145	554452	2878526	500504	1355190	907127	601317	781052	5722391	9604353	727363	1176905	889288	641089	656568	2090324	783140	924820	1565147	1270088	1326851	1353265
N-ACETYLNEURAMINATE	11600000	6708132	7181686	6448907	6220887	12300000	9540478	4166315	11900000	7994306	7103864	4468086	6051674	4671200	6098523	5324374	9927784	7172709	12000000	10300000	7458806	4086521	4131905	5992961	7064328	6203428	5933859	6309601	7073932	5029760	3880972	6312296	8358155	6926235	12300000	7522308	3712468	13800000	13400000	14600000
NALPHA-ACETYL-L-LYSINE	24395	26124	69082	79927	61950	40345	80489	82145	40510	75162	79614	55659	31589	97604	67762	65655	36786	83415	42624	30803	49685	228405	170692	36061	32536	36321	40347	285583	49958	220839	115419	75418	69763	81234	54256	88860	94979	50053	55814	63969
N-BOC-L-Aspartic Acid_R1	28700000	28300000	30000000	29600000	29300000	27800000	28700000	30000000	28200000	30400000	29100000	29200000	29300000	27800000	29400000	28300000	26900000	28600000	29300000	28600000	28900000	30100000	30000000	30100000	29600000	30400000	29300000	28700000	29500000	29800000	30400000	29400000	29200000	28700000	29800000	28300000	28200000	29800000	29200000	29100000
N-BOC-L-Aspartic Acid_R2	4719206	4533968	4632674	4607815	4524720	4554025	4544688	4997850	4296091	4541351	4544684	4592538	4430328	4427761	5019485	4325092	4564112	4416749	4594610	4661551	4538229	4677180	4728516	4626090	4619343	4878300	4677975	4534708	4928942	4615986	4541004	4726307	4600744	4602163	4628618	4442474	4755563	4509383	4642697	4473736
N-BOC-L-tert-Leucine_R1	41800000	39200000	42800000	43500000	42400000	41600000	45200000	43200000	40000000	40300000	40900000	40300000	41000000	39100000	42500000	40600000	42300000	40100000	40000000	43100000	40900000	43700000	42500000	44200000	44100000	42700000	43700000	41500000	41300000	42900000	41300000	41300000	39100000	41300000	41800000	41100000	41300000	39700000	40600000	40000000
N-BOC-L-tert-Leucine_R2	21900000	19600000	23100000	22500000	22000000	21300000	22900000	22000000	21200000	21900000	21000000	20900000	21500000	19600000	21100000	20500000	20700000	21400000	20800000	20900000	21800000	23300000	22300000	23500000	23600000	21700000	22100000	21200000	20500000	22400000	22100000	21400000	20500000	22400000	21700000	20900000	19900000	20500000	21500000	21800000
N-BOC-L-Tryptophan_R1	46700000	48500000	51100000	50200000	49700000	54400000	52000000	50200000	50400000	45800000	50600000	50800000	49000000	48300000	51600000	52000000	48000000	48400000	48700000	52400000	48800000	50400000	47800000	49500000	50700000	53700000	55700000	52900000	52900000	52600000	49300000	50700000	52300000	52900000	51000000	51100000	51400000	51400000	49800000	49700000
N-BOC-L-Tryptophan_R2	48200000	47100000	52300000	51300000	50200000	53200000	50400000	49600000	49600000	46800000	49500000	50800000	50300000	45900000	50600000	51300000	47400000	48900000	48400000	48600000	50800000	50600000	50200000	49400000	52800000	51100000	52000000	51000000	50800000	52200000	51800000	49800000	50200000	53100000	51700000	49300000	49700000	50800000	51400000	50400000
N-formyl-L-methionine	44139	13848	34305	14156	14762	30402	31223	11094	34437	31436	16550	14043	11643	13640	14698	26698	27886	31784	30177	25233	45208	27828	37288	37154	41446	32738	39431	49351	35780	38390	11055	14916	27009	16711	35876	16327	11203	44194	36359	38553
Nicotinamide ribotide	81108	81371	126115	115514	125472	64078	75605	119751	94415	86566	85137	193792	95856	102356	152992	136400	59217	132054	56863	55204	61941	48138	41955	46851	63724	57856	56396	40093	44275	52835	143070	106539	120363	148983	99174	154895	118905	88216	81315	73734
N-METHYL-L-GLUTAMATE;ALPHA-AMINOADIPATE;L-2-Aminoadipic Acid	53677	44849	36548	48662	47371	64997	60759	44641	51787	56074	48544	34660	30428	32741	101449	24894	48003	46866	68245	58919	75681	74833	83531	106428	62166	63789	121134	155988	73394	92863	18183	43291	50412	53060	59542	49831	11453	58647	71018	72575
Pantothenic Acid	11800000	4584277	6014645	4862112	4807189	11100000	8297704	3353629	9634021	6613598	5535881	2767785	3601355	2882810	4325213	4598569	10300000	6114578	9416164	7785449	6642239	3284073	4139302	4973922	6620381	5720787	6117716	7217124	6330743	4980052	2349716	4694451	6494098	5469968	7867375	5008438	2738584	11900000	10800000	12000000
PHOSPHOCHOLINE	10100000	5709132	5614420	5320089	4979143	10000000	7017380	10900000	9505770	6531927	6906416	7131948	4535471	4109609	5270945	5565007	8052752	7521540	9416341	6979391	17100000	12000000	13900000	15800000	16100000	16900000	15800000	22000000	18300000	13800000	4223570	4548493	6381504	7678144	6528450	5162606	4909580	7969948	7687818	9503001
S-(5'-ADENOSYL)-L-HOMOCYSTEINE	95007	67779	72532	69365	65834	95895	81436	60803	97347	76724	78870	61068	74131	70352	79591	76127	100157	84833	95673	98128	145798	95004	92841	101076	121102	107617	126895	129309	130459	120025	60467	70421	77584	78024	80469	73579	44750	108042	105905	111607
Salicylic Acid-D4	4206047	3800038	4098193	4214470	3936696	3820152	4138838	4195144	3820797	3880890	3770015	4112849	3827421	3519128	4245493	3728302	4012373	3649570	3750431	3896690	3779821	3866759	4245542	4009861	4165347	3937299	3896721	3759083	4112590	3842379	4055879	3855723	3790892	4017929	3836579	3649667	4127181	3860390	4054905	3916005
SARCOSINE/BETA-ALANINE_R1	3583363	1767893	2534334	2264047	2146772	4052712	3837078	1553118	3282517	2886940	2450860	695661	1273388	1306143	2145600	1936622	3927947	2631617	3483360	2916458	4388209	2160174	2447125	3370414	4409624	4060243	3411760	4284196	4643069	2949785	909185	2235399	2873693	2145931	2605523	2383055	1227003	3413110	2843708	3172185
SARCOSINE/BETA-ALANINE_R2	366191	256823	260045	2273680	228262	467216	387900	209745	410817	312258	286221	716458	1300478	1307539	346026	182026	491296	244995	420931	313268	444755	340296	2446784	405857	418229	462460	482164	566552	508345	369537	910859	222547	291419	223998	270305	252709	1231906	423923	312592	338589
S-CARBOXYMETHYL-L-CYSTEINE	426923	582693	487982	661754	504515	379589	494834	451971	406910	513832	559803	613977	568364	514797	616223	434180	261587	384251	366385	460787	304928	394102	408805	416114	355812	314210	343934	276501	412438	384337	543620	507328	433999	380652	439939	513983	622286	385910	356235	375052
SUCCINATE	13400000	5748569	6676149	6524498	6282435	12700000	9146790	5171618	11700000	7013488	6281445	3873254	4572775	4779721	6971721	6954334	12400000	8807070	11300000	8435286	19000000	12700000	14200000	15200000	19000000	17900000	18500000	24300000	19300000	16100000	3719868	6747318	9059128	7322431	9230064	6561127	4421115	13900000	13900000	14600000
Succinic-2,2,3,3-D4 Acid	7328034	6451214	6966332	7827962	7154024	6623384	6909531	7899390	6646743	6981057	6556197	7091468	6740983	6976868	8015749	6924190	7173114	7020104	6713482	7413664	6784821	7026638	7016929	6999939	7070405	7336634	7199297	7120030	7702128	6721473	7226101	7300025	6539181	6928758	6903639	6846473	7556408	6772310	7053894	6806576
Sulfoacetaldehyde	534645	341151	413897	435972	307633	366612	343892	217445	418621	371677	371224	328086	294439	312968	369825	384834	380732	539970	387048	375334	441978	270980	246071	335594	374812	348540	315207	356587	475627	282243	269376	356061	436751	436092	372053	396739	345611	418130	362881	481344
TAURINE	9266748	4841183	4749603	4410500	3993364	9178865	6952708	2126244	8111511	5587739	4369219	1993048	3234740	2770334	4525444	3583940	7135580	3821918	7691546	6526317	9336134	4726247	5771924	8494049	9795290	9318521	9801545	9531583	11000000	6259450	1812298	4318154	5164962	4207957	6130256	4208970	2675094	7510892	7045488	7568827
THREONINE/HOMOSERINE	3074262	3762252	3251412	4085146	3686567	3162437	3672962	3589797	3268928	3696144	4084823	3555114	2828400	3612818	3793230	2628315	4313741	2364458	2824773	3246575	3306339	2020677	1789525	2973305	3542000	2895877	2584817	1715238	3152904	1901268	2518080	3274628	3368568	2043895	3716582	3481394	3954588	2920797	3048259	2822614
Tryptophan	1765098	931907	1101150	924174	1000732	1716663	1322180	794026	1574748	1121997	1147740	751039	832090	830951	1004076	1018731	1639209	1279088	1642360	1312185	1523510	1081518	1087814	1201548	1405581	1214629	1300267	1661681	1443436	1276104	743433	948824	1269127	1140195	1530850	1142806	737148	2047690	1915388	2051895
Tryptophan-2,3,3-D3	4380906	4111889	4521873	4396063	4543009	4338413	4221214	4166373	4233980	4207211	4211005	4029904	4220301	4030652	4197626	4324222	4030206	4265324	4394078	4445484	4266235	4299921	4095990	4457574	4018399	4417684	4108180	4137455	4412996	4189036	4375023	4140012	4121423	4138911	4495165	4293101	3999582	4304540	4347751	4384479
UDP	4376042	846055	1332554	1294585	570384	3673352	1917728	986891	3658449	2429701	1954395	623370	1074837	531738	1192301	1267306	4198201	1530618	4150326	869128	3037904	1123830	2715932	3194387	2354211	1563418	824588	4901240	4160731	3173932	465848	1387276	2132545	1753607	1506540	1037821	566038	4359899	3330412	4726661
Uracil	806619	546355	1440030	1871820	1540541	925229	1817806	2115189	1176908	1696822	1728822	1739080	660410	2258399	2498593	1850723	851114	2710738	870666	683594	584601	406997	326543	388495	512952	450210	365507	490705	554190	399004	2797421	2216464	2373427	2287620	1200742	2709354	2613555	1396366	1389202	1163029
URIDINE	3162890	4256385	2349960	3556543	3890740	3142178	2529614	3342152	3805637	2279438	2713967	3965916	3617000	3740225	4270271	3114564	2740604	2879369	3417529	4270168	9789954	5467839	5134703	5927077	7807858	7326449	7710723	6699122	7905430	7265435	4367817	3615021	2272687	2504394	4887737	3528658	3322176	5923503	5203857	4037168
XANTHINE	3515507	4326015	4365171	5563929	5962203	3378285	4642804	6242610	4264447	5045157	4678792	5916068	3822456	6260238	7113171	5050597	3624236	6479262	3759395	3680150	8000077	4282245	4006819	5404701	6408856	6320851	6083510	5257147	7570148	6962038	6919605	6209685	6010535	5309093	4866277	6343598	6176410	5893102	5493171	4463436
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Moverz Quant	Local ID	PubChem CID	KEGG ID	mass spectrum
2-AMINOETHYL DIHYDROGEN PHOSPHATE;ETHANOLAMINE PHOSPHATE	0.69			10151015		140.0118
2-hydroxyglutarate	1.50			43		147.0300
3-Aminosalicylic acid	11.07			68443		152.0353
3'-CMP	1.44			6131		322.0445
3-SULFINO-L-ALANINE	0.73			1549098		152.0023
4-oxoproline;5-OXO-L-PROLINE	1.77			1075417405		128.0352
6-PHOSPHOGLUCONIC ACID	0.71			91493		275.0177
ADENINE	1.44			190		134.0473
ADP	1.05			6022		426.0223
ASCORBIC ACID-2H	0.99			54670067		173.0081
ASPARAGINE	0.69			6267		131.0463
ASPARTATE	0.70			83887		132.0303
BOC-L-Tyrosine_R1	10.00					206.0458
BOC-L-Tyrosine_R2	10.00					280.1189
C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC)	0.85					341.1086
C5-SUGAR ALCOHOL	0.74					151.0611
C6H12O6-HEXOSE/KETOSE/INOSITOL	0.70					179.0561
CARNOSINE	0.70			439224		225.0992
CITRATE	1.86			311		191.0197
CMP	1.02			6131		322.0443
CREATINE	0.89			586		130.0621
Creatine-D3	0.89					133.0811
Cyclic ADP-ribose	3.23			123847		540.0534
CYS-GLY	0.89			439498		177.0338
CYTIDINE	1.53			6175		242.0783
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R1	0.73					193.0353
D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID_R2	0.94					193.0357
DIHYDROXYACETONE PHOSPHATE	0.71			668		168.9907
DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose	0.74					377.0859
Docosahexaenoic Acid (22:6);Docosahexanoic Acid	15.73			445580		327.2326
D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE	0.71					229.0117
D-SACCHARIC ACID	0.75			33037		209.0303
Fumaric Acid	1.98			444972	C00122	115.0034
GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE	0.74					195.0510
GLUCOSE/FRUCTOSE_R1	0.70				C00293/C01496	215.0329
GLUCOSE/FRUCTOSE_R2	0.70			5793		217.0316
GLUTATHIONE	1.55			124886		306.0765
GLYCERIC ACID	0.75			439194		105.0172
GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE	0.70					171.0062
GLYCOLATE	0.87			757		75.0082
Guanosine	6.23			6802		282.0842
HOMOCYSTEINE	1.16			778		134.0291
INDOLE-3-ACETATE	9.14			802		174.0560
ISOCITRIC ACID	1.14			1198		191.0196
LACTATE	1.20			612		89.0239
LACTATE-dimer	1.21					201.0380
L-ARGININE	0.69			6322		173.1043
L-CYSTATHIONINE	0.72			439258		221.0602
L-CYSTEINE	0.74			5862		120.0125
LEUCINE	2.50			857		130.0871
L-GLUTAMIC AC.D N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;O-Acetyl-L-Serine	0.74			330322288099478		146.0458
L-GLUTAMINE	0.72			5961		145.0619
L-HISTIDINE	0.68			6274		154.0622
L-ISOLEUCINE	2.27			6306		130.0871
L-KYNURENINE	6.50			161166		207.0776
LL-2,6-DIAMINOHEPTANEDIOATE	0.82			439283		189.0881
L-LYSINE	0.66			5962		145.0983
L-METHIONINE	1.38			6137		148.0437
L-Phenylalanine-13C6	6.27			71309396		170.0918
L-SERINE	0.68			5951		104.0352
L-TYROSINE	3.35			6057		180.0666
L-Tyrosine-13C6	3.35			12144755		186.0866
L-VALINE	1.10			6287		116.0713
MALATE	1.23			92824		133.0144
MALATE;OXALOACETATE+2H-H	1.05			92824		133.0144
Mannitol;HEXOSE ALCOHOL	0.73			62516		181.0717
N-ACETYL-DL-GLUTAMIC ACID	2.15			185		188.0564
N-ACETYL-HEXOSAMINE	0.80					220.0825
N-ACETYL-L-ALANINE	2.19			88064		130.0507
N-ACETYL-L-ASPARTIC ACID	1.43			65065		174.0406
N-ACETYL-L-LEUCINE	7.56			70912		172.0978
N-ACETYLNEURAMINATE	0.79			439197		308.0987
NALPHA-ACETYL-L-LYSINE	1.24			92907		187.1086
N-BOC-L-Aspartic Acid_R1	8.50					232.0825
N-BOC-L-Aspartic Acid_R2	8.50					158.0094
N-BOC-L-tert-Leucine_R1	10.87					156.0666
N-BOC-L-tert-Leucine_R2	10.87					230.1396
N-BOC-L-Tryptophan_R1	11.45					229.0617
N-BOC-L-Tryptophan_R2	11.45					303.1349
N-formyl-L-methionine	6.94			439750		176.0387
Nicotinamide ribotide	1.07			14180		379.0545
N-METHYL-L-GLUTAMATE;ALPHA-AMINOADIPATE;L-2-Aminoadipic Acid	0.82					160.0614
Pantothenic Acid	6.63			6613		218.1033
PHOSPHOCHOLINE	0.73			1014		218.0322
S-(5'-ADENOSYL)-L-HOMOCYSTEINE	4.64			439155		383.1139
Salicylic Acid-D4	9.94			46782907		141.0496
SARCOSINE/BETA-ALANINE_R1	0.87					88.0399
SARCOSINE/BETA-ALANINE_R2	0.74					88.0400
S-CARBOXYMETHYL-L-CYSTEINE	0.74			193653		178.0182
SUCCINATE	2.25			1110		117.0192
Succinic-2,2,3,3-D4 Acid	2.21					121.0444
Sulfoacetaldehyde	0.69			160226		122.9758
TAURINE	0.68			1123		124.0072
THREONINE/HOMOSERINE	0.73					118.0508
Tryptophan	7.64			6305		203.0827
Tryptophan-2,3,3-D3	7.64					206.1013
UDP	0.92			6031	C00015	402.9946
Uracil	1.29			1174		111.0201
URIDINE	2.76			6029		243.0620
XANTHINE	2.40			1188		151.0261
METABOLITES_END
#END