#METABOLOMICS WORKBENCH amitch_20180414_194139 DATATRACK_ID:1379 STUDY_ID:ST000956 ANALYSIS_ID:AN001568 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                      	POSITIVE
MS:MS_RESULTS_FILE               	ST000956_AN001568_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	HT29-8	HT29-9	HT29-10	HT29-TX08-1	HT29-TX08-4	HT29-TX08-2	HT29-TX08-5	HT29-TX08-3	HT29-TX08-6	HT29-TX08-7	HT29-TX08-8	HT29-TX08-9	HT29-TX08-10	HT29-TX05-S-3	HT29-TX05-S-1	HT29-TX05-S-2	HT29-TX05-S-4	HT29-TX05-S-6	HT29-TX05-S-5	HT29-TX05-S-8	HT29-TX05-S-9	HT29-TX05-E-1	HT29-TX05-S-10	HT29-TX05-S-7	HT29-TX05-E-2	HT29-TX05-E-3	HT29-TX05-E-4	HT29-TX05-E-6	HT29-TX05-E-7	HT29-TX05-E-5	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-3	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
(R)-MALATE	851631	167408	338413	186106	169486	679833	516554	545132	114488	326595	261687	150779	101328	171118	79853	125469	153357	543248	590008	449426	820085	1239402	313955	1071899	534838	994998	572417	885229	251027	1063298	952893	484745	316908	99984	238462	107651	228948	809546	761388	771542
2-hydroxyglutarate+Na	17669	4689	6039	10725	11895	15187	13660	16015	6307	6247	11303	13504	5505	13124	5388	9377	10440	20536	17440	11672	17765	21066	15874	21453	17910	24468	18784	20491	5887	20269	33522	13156	12301	7276	5520	10846	12723	21692	25482	21721
2-Hydroxyphenylalanine;L-TYROSINE	21800000	13400000	14200000	13100000	13500000	20500000	17800000	21000000	10500000	16600000	13500000	10600000	10500000	12600000	10900000	12900000	15800000	18000000	20200000	17200000	20900000	27700000	13900000	24700000	13000000	23800000	16900000	23000000	13500000	24400000	20900000	18400000	17000000	10400000	14100000	9779960	14400000	22900000	21100000	21600000
3'-CMP	15283	5926	22185	24756	20342	14974	27653	18122	33667	27746	38077	12148	33527	27463	29931	27443	43838	20594	19956	20353	23783	37813	104366	30052	80055	44203	109141	32344	35619	38573	112265	28451	30077	32758	50318	37543	41664	27335	25262	25852
3-UREIDOPROPIONATE	64757	38885	69837	100678	57879	80123	65753	49583	98740	108328	76609	25555	44157	41948	72422	54014	107087	36056	76400	42595	55270	106602	59787	95763	51515	93448	57231	71382	94437	76949	110182	61485	124535	67536	118203	58715	71576	77576	83930	75897
4-AMINOBUTANOATE (GABA);2-AMINO-2-METHYLPROPANOATE;3-AMINOISOBUTANOATE	2626258	1228358	2140907	1861789	1739084	2646395	3195248	2386979	1164998	2522106	2038483	873441	1014326	1802273	1006578	1521243	2299701	2222704	2457833	1784864	4791316	6132144	2623327	5923486	3333178	5899307	3991052	5248066	1956554	5621744	6165570	1983251	2760889	917817	1836792	1036343	2004672	3064643	2677647	2831610
4-GUANIDINOBUTANOATE	1087870	482779	680589	961115	582556	1102181	1218080	870802	344907	839923	665919	539887	359584	528172	364377	610155	691585	1259667	1071146	557984	655365	909430	374699	888414	446275	1039088	616289	762440	559473	817944	1163316	719192	797141	411582	578455	285199	632388	1175200	1190259	1759097
5-AMINOLEVULINIC AC.D 4-HYDROXYPROLINE;trans-4-Hydroxy-L_Proline	164479	86901	172548	143394	132657	143744	180963	131666	97110	197841	209151	187843	154201	211639	193550	199192	280487	279869	321061	261051	513528	692713	327884	710348	423466	598955	436070	517645	253275	645978	588277	369098	308569	177727	275883	187408	240416	418752	485896	407927
5'-DEOXYADENOSINE	74918	69561	128169	196052	258286	74449	123588	77819	234046	164460	148533	44245	216048	197401	275258	342985	270549	45388	69410	67240	661020	232447	36904	393902	162417	793536	1836165	658877	191352	933113	130655	80614	175921	303199	198983	200776	170768	93304	78947	36691
5-HYDROXYINDOLEACETATE	281351	139106	186514	196327	194882	260281	236446	275753	130779	210070	213747	155842	126531	200559	182488	193825	263718	277535	300225	231102	376917	564746	530502	474802	506603	421820	683290	460920	210735	429743	872056	329426	225015	160889	246090	175258	232835	413717	341358	366374
5-HYDROXY-L-TRYPTOPHAN	9454	12574	14835	8203	9359	14802	16982	16194	8058	12721	9727	9709	7759	19222	7825	21349	21451	23598	15258	7847	18466	19378	13115	14051	13583	16698	15417	18170	9558	16747	21654	11042	19724	6847	11194	12583	13945	20664	21386	21981
5-Hydroxymethyl-2-furaldehyde	822378	543426	783956	812715	690678	723181	894670	697195	344689	822403	820674	737720	764994	740335	637471	786317	704961	337579	896016	960347	1037820	1167783	688436	1100605	802743	1066122	864581	962432	903995	1074115	869205	919423	879490	604959	1061244	623782	826575	911320	894152	891829
5-Hydroxy-N-formylkynurenine	154381	167053	162745	157668	167803	152533	175398	193710	148725	163724	175123	185885	175883	213093	201782	212307	172090	176399	171918	194421	169783	145740	164395	128084	163819	170757	164593	160548	182562	171780	186603	169388	168631	173927	239095	167647	178718	164868	127113	161741
5-OXO-L-PROLINE;Pyroglutamic Acid	12200000	5361435	8421379	5887920	4935046	11200000	9795299	10500000	3973565	8210058	6753349	4920069	3615237	5268393	4637810	5725785	8742128	8967249	9912147	7507657	8924984	10400000	5098418	10400000	5871159	10400000	6287313	8769243	6079485	10200000	10800000	6957632	7848897	3781509	5774096	3254979	7247053	10500000	10100000	10300000
6C-SUGAR ALCOHOL_R1	260212	136956	668038	614118	607962	254632	851881	219335	341748	820418	643856	99532	375973	514647	363351	491510	666536	173919	236761	190606	951742	1315208	702402	1238899	757573	1047840	967323	1088340	660486	1063705	1330865	150395	726636	316952	657378	323016	564511	180867	177612	156487
6C-SUGAR ALCOHOL_R2	38018	62670	99232	54057	116905	73833	53596	46314	71698	98511	71324	61818	60333	60719	70474	103913	83267	71486	50152	58443	41156	0	53819	45200	33428	66578	34309	45759	70337	42528	74647	62739	51689	99436	46250	71920	56685	84586	44614	34650
ALANINE/SARCOSINE	15400000	9187384	9727681	9819031	9957708	15300000	13000000	14300000	6347771	12100000	9749168	7202298	7315728	8959246	7932300	9350193	9895063	12000000	14400000	11200000	17400000	24500000	13100000	23400000	13300000	19100000	15500000	19500000	10100000	20800000	16800000	14100000	12800000	8146658	10800000	7624027	10300000	18600000	17800000	18100000
ALDO/KETO-HEXOSE	44400000	29800000	40800000	36000000	36000000	40600000	51200000	41000000	22600000	47500000	41200000	23500000	22500000	33300000	22700000	30300000	38100000	31600000	42200000	33500000	46000000	53600000	29300000	50800000	37100000	49500000	41800000	47000000	32900000	46700000	54800000	38300000	42400000	19700000	35600000	23400000	35800000	52900000	45300000	51800000
Allopurinol	7712835	5881156	3377419	3638152	4095789	6958589	4199983	9904809	2780966	3585361	7170961	7854235	7049147	6599387	4461801	5070514	6822068	10200000	12700000	11800000	22100000	30200000	16700000	26600000	20800000	23500000	27400000	22800000	7319525	27300000	29600000	18600000	6555515	5120838	9270868	3502485	4958562	26300000	22700000	16800000
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE;L-2-Aminoadipic Acid	62558	57282	58340	63820	111071	65420	114691	141238	88158	78841	55365	56282	101967	120417	72302	297591	68723	65399	67821	136063	284468	503259	137342	678022	198160	979367	222887	475183	54175	553684	309519	64583	59007	85926	68230	60088	94899	72795	65277	78651
Anthranilate	184296	72265	63070	72557	69136	64181	54382	74477	60659	83439	63816	78248	70831	56318	64797	83670	61021	73613	60565	80030	56714	75956	62439	74004	69302	59274	57876	65644	64587	68119	66970	57158	64632	73734	79385	65519	62413	80708	61424	58247
ASPARTATE	21500000	15000000	17600000	15700000	14400000	21500000	20700000	21700000	8954155	17200000	19000000	12100000	10300000	16400000	12300000	15800000	16800000	16800000	22100000	18300000	20600000	21700000	17400000	21000000	17300000	19200000	20100000	19800000	15200000	21500000	22200000	19300000	19300000	9569791	16200000	10100000	15400000	23100000	21600000	23500000
BOC-D-Phenylalanine	45400000	45500000	48100000	50500000	47100000	45500000	46800000	46800000	48200000	47200000	47700000	45100000	46900000	45100000	47700000	47300000	49200000	42900000	46400000	48100000	45900000	47900000	44900000	44900000	44300000	47300000	47300000	48500000	44900000	44400000	44100000	47600000	46500000	48000000	47000000	43900000	46800000	51100000	43700000	48700000
BOC-L-Tyrosine_R1	85400000	87000000	86200000	85300000	86500000	82300000	89900000	87400000	89400000	91700000	92100000	90300000	92500000	88400000	94100000	91700000	89900000	92300000	89800000	86900000	88000000	85600000	85600000	83800000	83800000	85900000	82100000	94400000	89600000	90700000	87500000	91600000	91100000	91900000	94000000	87200000	91100000	96000000	79900000	85900000
BOC-L-Tyrosine_R2	539075	468120	507390	525565	554819	523554	524509	501987	526882	498122	524570	565767	507195	551536	481692	503174	576095	506885	557653	511574	524819	487372	527251	589138	551336	502725	477617	539769	546093	556116	473911	573852	554283	532008	589728	521141	482238	525859	509326	484021
BUTYROBETAINE	1824303	780266	1390653	1050988	1074561	1897075	2144367	1613877	673419	1549490	1239700	512655	499863	1105994	585835	877941	1306930	1546492	1689004	1227603	2588032	3460249	1362295	3227336	1782621	3528065	2217431	2919524	1186267	3029186	3702800	1452700	1622765	409826	1141061	505604	1149306	2191522	1885616	2061313
Butyrylcarnitine	971845	393701	471084	341286	367933	1063060	721893	774862	206601	629867	341157	220518	109043	267360	115079	255282	284890	879430	723937	685643	791305	954704	253814	922815	422823	1153811	331292	813221	330025	926297	1114876	481024	463827	103161	280873	144862	349270	638018	564627	817259
Caffeine-D3	10200000	11200000	10100000	9813147	10400000	10500000	10900000	10000000	9817918	10200000	10200000	10400000	9917816	9834608	10600000	10500000	10400000	10700000	10300000	10800000	10000000	9348677	9935858	9201733	8915778	11000000	9896088	10300000	9783389	9178799	9069540	10500000	10300000	10100000	10300000	8885531	9559995	10100000	9241534	9431457
Choline	84500000	83900000	133000000	124000000	139000000	83300000	144000000	88800000	121000000	140000000	116000000	67100000	104000000	113000000	107000000	123000000	134000000	73500000	78500000	66600000	35300000	40200000	25200000	37600000	20800000	37500000	27800000	33100000	121000000	34900000	29400000	79900000	152000000	97400000	121000000	96900000	125000000	78500000	80000000	86300000
Citrate source fragment (+H and + NH3)	859107	670628	609708	650893	640228	810963	700234	824325	359720	771764	477994	337615	350535	212191	310993	411491	682138	540198	632706	475813	691758	915876	511070	929618	561642	842285	664968	679890	460864	611623	720463	489807	808251	310816	407382	276462	572506	718317	658551	732383
Citrate source fragment (+NH3)_R1	289668	250605	236797	221977	235977	338529	303703	314437	129984	303854	186835	130388	129236	86963	120854	161054	260827	215338	254833	187047	263640	333578	172230	311539	192360	343798	267642	280616	181668	269208	302865	201938	298528	116501	164790	109997	229109	257960	226981	287989
Citrate source fragment (+NH3)_R2	165693	128071	122570	129799	109731	159800	129656	159907	73010	153493	87966	62754	66016	44388	65269	81899	125765	100637	122575	93446	131293	175608	99548	176575	101756	159941	143996	137167	85727	114838	138553	102050	163536	60969	77368	52890	108236	136161	130762	138989
Citrate+Na;CITRATE	630932	522996	491766	455364	463188	646601	555565	630004	264587	603483	372674	247823	244329	168579	233201	319756	504763	408391	495101	370856	516329	691938	363574	662437	391524	654215	519880	533473	334157	474616	566405	383996	612972	220731	319014	212787	449911	506753	478576	566919
Citrate+NH3	991632	819707	783263	741085	792877	1167449	1048348	1046585	443472	999978	552451	395568	423126	295246	380754	573255	891665	728226	861183	604082	863260	1147484	553347	1022346	654175	1129291	899350	883838	565268	961713	937158	687148	995254	364962	564838	352390	752461	834180	784553	952349
CITRULLINE	442506	541478	450701	537222	448449	345817	377294	440439	421640	608054	362171	721218	653380	605036	1122047	1333387	534655	427522	419703	293196	988576	1139506	471357	1007454	461647	954798	683996	921615	476920	1060914	1493314	378384	586727	839871	602385	532480	588090	559820	850955	396725
CMP	3345120	2069197	2574301	2458946	2377180	3252019	3109340	3068337	1969073	2916622	2422452	1852365	1591743	1929977	1716228	1912074	2425022	2418224	2863248	2560066	1383208	1920758	980576	1596658	1061816	1714633	1384985	1472694	2010787	1611101	2043196	2330240	2356197	1551248	2320150	1723326	2114007	3170413	2676574	2998997
CREATINE	153000000	64900000	98400000	82200000	75200000	142000000	134000000	133000000	50500000	109000000	89500000	44800000	43000000	72900000	44600000	63200000	95500000	121000000	129000000	101000000	132000000	172000000	82700000	166000000	109000000	162000000	120000000	144000000	82200000	152000000	177000000	95700000	111000000	34000000	80500000	39400000	84600000	143000000	134000000	137000000
Creatine-D3	30500000	32100000	30300000	32000000	29900000	27800000	28300000	29800000	30900000	66900000	29500000	33700000	33100000	30200000	30900000	28900000	29300000	26000000	29800000	29500000	29800000	28200000	31100000	28500000	31400000	26700000	28900000	28100000	30700000	26500000	26100000	30700000	30200000	32100000	29300000	29100000	29700000	40200000	102000000	27900000
Cyclic-ADP Ribose	202994	107113	139798	126014	121315	221493	201794	179730	92122	199360	143270	77440	72661	110208	93983	101828	167498	206871	209367	146081	142903	212644	123220	196804	140233	203891	160538	175926	112797	166376	265991	153540	165392	52978	139039	55784	122405	219917	168044	259699
CYS-GLY	456461	304785	317485	231272	325126	790900	839458	522118	99768	365716	413370	198685	97529	394194	357784	408513	399585	702102	612787	573452	472788	633102	1039685	533478	841845	878994	2308160	815542	403865	731348	2879096	567498	413302	109413	490972	206961	320533	811357	401003	478160
CYTIDINE	365713	470181	187086	223148	188384	391300	226145	429926	136851	159568	127589	385451	148421	130273	197899	204819	118730	156755	243665	250795	2768544	4729513	2429599	3910802	2467506	3533716	3864613	3653062	120004	3498052	4499490	237919	92056	175474	140401	146662	116875	343322	196144	207356
CYTIDINE 5'-DIPHOSPHOCHOLINE	1458349	697420	1068738	934634	712536	1354512	1383149	1261393	733144	1206541	914451	585063	510338	749428	507140	687763	955631	1365168	1349371	1188747	1156306	1329775	458913	1258730	460000	1402214	569100	1025263	821278	1222894	828130	878748	1094045	407877	830958	433056	882858	1251222	1191618	1362380
CYTOSINE_R1	937855	467447	646695	615899	516163	782788	802250	737367	483738	714288	587410	399794	252063	463795	313484	445376	620973	818659	886762	727222	666301	784714	308054	770054	350183	591493	422455	605027	581529	704962	482387	559289	673062	276922	522586	314738	556247	734958	771921	742171
CYTOSINE_R2	1007765	496216	608542	605142	523881	793058	639606	723507	452002	704597	517464	420365	396036	428636	363154	463123	496222	804867	684958	758129	652445	714594	318482	421074	329454	600191	287132	632672	529966	238815	435221	529680	666660	350900	493499	369039	572660	736889	696183	722900
D-(+)-RAFFINOSE	3317	3201	3590	3507	4924	4066	5484	3068	3228	14997	4383	5894	93592	2778	10061	4442	3411	0	0	5121	3426	14900	3773	0	3912	929092	0	5330	10664	4709	3275	4462	3297	9360	30815	2641	2767	17658	0	3691
DIETHANOLAMINE	7312899	7062800	5086732	5701212	5530907	6687523	5735278	6458308	10300000	8851315	9532924	4235134	10500000	3729411	3808645	3495677	3488215	3980594	4002339	4215451	7361125	3859601	4250893	6784394	1613609	1548664	1563822	3670984	3094028	3674459	1515683	3793705	2695613	3310589	3178788	1334646	3119730	1521947	1461182	1351799
DIHYDROXYACETONE PHOSPHATE	351603	237882	256101	228948	260048	280135	304586	211315	198532	220018	281810	345664	416882	307035	286565	310034	328700	401690	354041	248120	631029	898982	203069	560101	276206	495654	238382	668266	352898	618071	302994	508402	371952	381908	388292	225295	350884	516525	515614	431653
DL-5-HYDROXYLYSINE	31410	30980	26702	43230	37846	41388	53464	56083	18987	50644	37173	37656	53703	49669	37619	46646	37766	29524	29851	15686	33335	14524	9036	30416	11175	10172	0	13057	37050	26570	23035	25305	56305	19822	46486	23678	44922	33014	30165	56707
D-Ribose;ALDOPENTOSE	158550	99135	243685	249232	251531	154932	256131	153186	267356	288461	449088	196749	340635	284302	363215	251393	389561	145585	189776	163954	412263	449100	359331	381602	285737	319097	377997	417083	495830	377470	331971	297623	419042	506444	612786	399708	313213	288687	259414	201857
D-SACCHARIC ACID	109867	65463	88201	104321	88277	130033	120613	158712	127573	124526	139996	80629	99845	80070	70690	88824	117701	63416	128158	102558	189655	181257	94724	149973	137759	128631	124606	129505	119704	201222	118328	103837	130523	85559	99734	83948	93436	150462	142569	150713
ETHANOLAMINE PHOSPHATE;2-AMINOETHYL DIHYDROGEN PHOSPHATE	5877983	3576946	806110	761330	728007	6257877	1126175	5856406	327782	898029	756800	3083677	474628	900115	502267	807628	847853	4018383	6782185	5636168	62467	86172	75256	64503	75213	53964	63119	69610	806755	75278	55808	713019	779937	446321	921188	495133	603250	851082	811842	718584
Formyl-5-hydroxykynurenamine	95097	121786	95391	81026	124915	97983	105588	118876	101590	108875	128514	111634	117246	138120	135081	151782	102508	119104	121027	146125	112821	96283	102228	95076	105165	122459	110389	108118	118386	125851	130263	120430	110319	103125	178171	114212	102320	106321	93058	114542
Formylkynurenine	428472	440310	378320	335762	400750	396527	345024	524083	466042	391535	467453	460153	445066	422457	509278	465887	389445	484692	422535	446517	389582	368404	430694	301935	474368	400262	417730	418703	410167	364918	428188	417791	332472	369342	501626	321065	420980	391461	317369	421138
GLUCOSE/FRUCTOSE-PHOSPHATE	740084	371641	425603	411403	279017	467948	394310	463317	331014	468746	465707	745929	353496	236745	231244	313088	284257	476221	676790	1152491	978843	1297873	289812	1371676	647550	1527875	878974	1227350	362734	1273915	800228	712017	286446	284911	559997	491086	389505	1029673	910906	831675
Glutathione Disulfide	4896972	3670861	5405437	5663940	4757314	5739876	8010398	6598275	7547000	8834768	6945636	2716054	5875170	4274747	2722338	3822074	7148879	4461700	5854927	5441216	4934852	5084708	2489321	4596493	6827117	6690327	5771816	4622445	5778010	6260258	6559399	4572788	9473443	2516534	5291366	4052585	5201452	6863297	6479240	7460042
Glycerophosphocholine	187000000	75300000	60100000	44000000	33700000	177000000	104000000	172000000	16000000	66900000	63800000	56700000	16600000	43300000	16200000	30100000	59100000	158000000	177000000	143000000	81200000	108000000	51700000	100000000	62200000	97700000	75700000	86400000	48900000	93100000	113000000	136000000	57800000	9438711	52900000	13000000	51100000	205000000	172000000	195000000
GLYCINE	3006926	1866264	1744738	1864863	1674947	2981150	2203234	2978798	1059670	1845886	1602811	1643944	1191727	1655113	1651537	1858058	1816902	1483666	2788976	2249920	2520301	3151917	1549339	2981696	1567847	2378309	1549510	2610726	1873748	2966076	2208460	2499616	2160606	1809012	1779614	1311998	1752901	3047726	2892927	2864612
Glycyl-L-leucine_R1	2619190	1855496	1386338	1218358	1248104	2727445	1777413	2909586	916570	1711386	910207	1383813	1138800	1441871	1178706	1592010	1500885	2201759	3215514	3097169	4072574	5134322	2840443	5032944	2448208	5163382	4040564	4644867	1619794	4128438	4760704	2913837	1691551	987971	1421079	981020	1839019	2185057	3046341	1749314
Glycyl-L-leucine_R2	127986	87641	87290	102394	105618	132040	125954	137100	84509	119970	111369	84967	97475	123976	112239	134129	178894	123143	148986	123769	173995	235783	214947	220794	192633	215383	281642	207664	128550	215342	328859	149003	124338	93838	126708	87190	157381	203430	153023	151893
HEXOSE-DISACCHARIDE;Lactose+Na	779752	330114	515261	571982	424446	430367	489912	446314	363464	589095	523453	297732	20400000	560394	611561	542083	954205	418268	491074	412594	610004	564750	1432635	1266887	1423736	12500000	1490279	1014007	510091	1091604	1804042	431142	677082	424462	521616	350434	793649	595057	549818	533057
Hippuric Acid	372524	457034	359340	361144	387690	398613	401127	367183	358887	410773	432647	402334	353793	393985	428483	382570	381711	433607	392661	408390	348437	371197	366458	353404	339702	389088	363465	405197	379952	367219	322882	367095	410085	362599	445328	358989	354946	395866	322447	354521
HYPOTAURINE	446880	201932	215024	174530	187850	448977	323083	371341	65423	245680	194503	137195	65217	201769	118018	150694	158976	332005	404308	309923	356762	458290	194151	455590	249978	421556	285159	398394	181496	345446	359111	356221	261359	87449	164049	93222	197893	417433	442169	373969
ISOCITRIC ACID_R1	48846	23168	34079	38741	34816	56056	44800	47517	26524	46425	28364	25609	24326	28570	25968	24094	41184	36304	41015	32291	42837	53369	29189	47619	36894	60546	45193	38385	25683	46265	51616	25955	45227	17039	29289	17389	41213	44580	38127	50334
ISOCITRIC ACID_R2	25894	5847	13690	22208	16009	25084	21416	28627	9037	24838	17597	5629	53566	15906	5527	6479	18970	8869	34281	20447	94310	224201	13622	127875	23337	82044	24293	103252	11844	162195	31126	45276	21849	4214	8333	5513	18909	81469	55474	61141
Isocytosine	363028	432052	155393	222211	190389	334211	205321	364083	148174	146123	125504	341645	176352	139739	175076	169665	121689	154471	225110	212785	2445846	3915641	2020777	3402251	2210067	3006546	3115035	3038983	136237	2912847	3676825	202575	97076	182461	152232	141080	121792	288773	226163	174746
Isovalerylcarnitine;Valerylcarnitine	1028125	552541	399294	362345	383322	1222532	690248	993792	231702	531623	434651	379147	169567	346811	199522	334447	375041	1023353	1081679	951898	1462570	1690741	888801	1591164	1121525	2022984	1368770	1560778	375273	1841621	2711706	1171337	505782	172076	338004	202274	399778	1586026	1336723	1740354
L-ARGININE	127000000	115000000	131000000	153000000	139000000	120000000	147000000	127000000	115000000	145000000	138000000	111000000	134000000	139000000	145000000	140000000	146000000	96800000	132000000	107000000	162000000	199000000	203000000	185000000	187000000	162000000	210000000	167000000	142000000	179000000	235000000	125000000	145000000	156000000	149000000	137000000	143000000	136000000	126000000	127000000
L-ASPARAGINE	9762847	7140932	7083796	7902783	7518595	9446157	8945625	9776293	4927928	8407413	7650961	6511391	6097902	7663498	7285016	8033516	8041147	7136739	10600000	8773802	13800000	17500000	8735914	15200000	8300232	13600000	10000000	14800000	7900783	16000000	11700000	11000000	9430032	7543360	8543951	6682980	8161587	11900000	11200000	11500000
L-CYSTATHIONINE	21216	9021	38478	25267	14793	23158	32734	21486	9471	23968	16770	12298	30964	21198	17924	16729	29127	20848	24476	22511	29987	52453	66651	81580	77855	42139	98830	40669	25077	32978	89892	21354	25373	9929	14500	7990	21425	25111	28421	18374
L-CYSTEINE	5183058	2508676	2241505	2465336	2312992	4445791	3028787	3937086	686293	2550026	2715393	1895720	871478	2794542	2545038	2692444	2780990	4288326	4062948	3364848	4851721	6496393	4292114	5738162	1991161	4128662	3501416	5074668	2543501	5010168	4235833	3963801	2543163	2006157	3161738	1381508	2831108	4849450	3994749	3987545
L-Cystine	47273	56527	59166	47585	43979	72628	78002	90991	31896	55697	74570	105985	78359	50409	52657	57314	51434	56754	72441	73320	102733	121016	81031	74172	55834	68924	63368	104551	46693	133056	25748	78293	68179	88256	54169	62703	63147	82302	39900	48431
Leu Pro_R1	406408	242513	355441	325756	354261	472790	469164	462342	293786	479168	431099	256993	353714	404115	382472	393030	511222	477417	464997	441142	782401	921654	487645	893307	344231	962267	502879	916865	491776	812167	673527	473036	583989	398298	567241	393984	558986	683949	543302	634224
Leu Pro_R2	141637	67803	358362	99996	108329	146547	155684	160712	95282	150231	128407	84984	96712	118480	106559	134046	164058	158718	164267	128007	135525	194724	87643	177612	358601	167814	100522	175598	140598	147917	162201	152967	182299	118148	168228	110023	159672	216528	172523	210668
L-GLUTAMINE	104000000	66200000	73100000	70300000	67700000	96800000	92500000	95900000	39100000	83700000	64300000	44000000	43800000	54000000	45900000	56300000	64000000	55500000	73500000	61000000	95300000	123000000	58800000	120000000	62000000	103000000	69700000	102000000	71400000	104000000	77400000	79600000	80500000	47500000	77000000	50900000	66500000	95600000	89800000	95600000
L-HISTIDINE	19600000	12100000	11100000	11000000	10100000	17900000	15200000	17700000	7056680	13200000	10300000	9274277	6972221	9694506	8275271	9617689	12200000	16600000	16000000	12700000	15400000	19300000	7764185	17200000	8231004	16500000	8875991	15500000	10300000	18200000	14500000	14600000	13400000	7712533	10900000	6639811	10600000	18500000	16400000	18000000
L-Isoleucine	51200000	26100000	29500000	26600000	26100000	47200000	37800000	46000000	19700000	35000000	29600000	18700000	19100000	26000000	19800000	25900000	36400000	39200000	42900000	32600000	36300000	49800000	25200000	45300000	24600000	40900000	29100000	38500000	27500000	42200000	40200000	38500000	36300000	17200000	29100000	17000000	30300000	54400000	46000000	50300000
L-KYNURENINE	232611	131230	101760	76963	81863	146012	116365	134476	57365	97173	116431	85566	94611	72624	60944	122663	111570	192904	141479	112322	62381	64574	47826	52416	67601	88381	58592	57510	90481	70714	99673	112079	126850	57493	89028	69614	84466	181526	139270	181548
L-LEUCINE	82700000	48400000	52300000	49300000	48800000	79100000	65600000	81000000	39200000	63300000	53900000	37600000	39500000	49700000	39100000	48900000	63200000	70000000	80200000	61900000	83100000	111000000	63500000	102000000	59700000	94600000	70800000	89600000	52100000	96700000	88800000	74800000	68400000	36300000	55600000	35100000	59600000	96100000	84000000	92000000
L-Leucine 13C6	16200000	20000000	18100000	17000000	19000000	18700000	18900000	19300000	17400000	18900000	19100000	18600000	16900000	19200000	18400000	19400000	18800000	17000000	19900000	19300000	19100000	16900000	19500000	15100000	16200000	19000000	19100000	19300000	19400000	18400000	18700000	20000000	20000000	17800000	19600000	17400000	19100000	19900000	15300000	17900000
L-Leucine-D10	16800000	17600000	17100000	16800000	16600000	16000000	17000000	17400000	16300000	17000000	16400000	16800000	16600000	16500000	16400000	16800000	17300000	15400000	17700000	16700000	17500000	17600000	17200000	16400000	16200000	17000000	17500000	17400000	17000000	16200000	17200000	17500000	17100000	16600000	16900000	15600000	17000000	17900000	16600000	17100000
L-LYSINE_R1	11500000	9137113	10800000	12800000	11400000	11100000	12100000	11600000	8069230	11800000	11700000	9244020	10400000	12800000	13700000	13500000	13700000	8558858	11600000	9678063	15400000	20200000	22300000	17500000	17400000	14200000	20700000	15900000	12200000	18400000	23600000	12500000	13500000	13300000	13500000	10200000	13800000	12800000	11600000	12900000
L-LYSINE_R2	253038	112081	147873	228412	150383	195749	243584	224612	175342	146627	132396	119196	156567	118040	122380	143098	151662	106459	101404	127539	117421	106258	90715	268047	81956	287004	131503	111830	115221	104220	151148	110851	144874	144699	121217	111011	152012	103256	266898	110861
L-METHIONINE	15600000	8716348	10000000	11200000	10600000	15400000	12900000	14000000	7039368	12400000	11200000	6880894	7023920	10600000	10300000	10200000	13200000	13000000	14800000	11400000	17600000	24400000	18400000	21600000	15400000	20900000	20100000	21300000	10700000	20400000	24500000	14700000	12900000	9334852	12500000	8274262	13000000	19200000	16500000	17200000
L-Phenylalanine 13C6	13200000	13500000	14100000	13700000	13700000	13000000	14200000	14400000	13500000	13500000	13300000	13900000	13300000	13200000	13000000	13000000	13600000	12500000	14100000	13600000	13800000	14200000	13400000	13200000	12700000	13700000	13100000	14000000	13700000	13300000	13100000	13600000	13700000	13500000	13500000	12500000	13500000	14100000	13700000	13800000
L-PROLINE	87600000	41400000	38800000	38800000	37300000	82700000	55100000	74700000	24500000	46000000	38600000	28200000	24900000	33400000	25200000	31800000	42500000	63600000	74500000	55800000	99600000	131000000	58400000	124000000	70400000	119000000	81800000	107000000	37400000	113000000	123000000	68900000	51500000	23200000	35500000	23200000	38900000	103000000	98600000	96700000
L-SERINE	18900000	16400000	15500000	17800000	16800000	20100000	20900000	20300000	9741825	18200000	15600000	13800000	12200000	16700000	16100000	17800000	16100000	11500000	20100000	17600000	24800000	28400000	14600000	26200000	13400000	23500000	15800000	25600000	18300000	28900000	19300000	20300000	19900000	16200000	18800000	14300000	17200000	19600000	19100000	17300000
L-Tyrosine 13C6	2344050	2381248	2438924	2299553	2358674	2302683	2359444	2384362	2283294	2454911	2421495	2410114	2349732	2314050	2282284	2329545	2347537	2211726	2416062	2427224	2482859	2452424	2379877	2298058	2282412	2413790	2398568	2500069	2360970	2311093	2329543	2420864	2437835	2393826	2332806	2213870	2223370	2483586	2237131	2322309
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE;BETAINE	62100000	34600000	37300000	36000000	35400000	59000000	50200000	58400000	27500000	45300000	36700000	25800000	27000000	33300000	27900000	33000000	44800000	49200000	57200000	43800000	3713647	4640144	35600000	4548603	2864728	4787862	3318255	4083494	37500000	4199382	4722832	50100000	48900000	26400000	39100000	25500000	40700000	63100000	62300000	60000000
LysoPC (16:1)	18486	21743	45645	40837	50495	42225	62268	35132	18588	35916	25668	19955	23724	35273	21022	27155	24156	14918	30960	19310	67359	98561	60003	120884	24641	94201	46417	69787	28046	73968	43408	27558	22313	29736	27472	24233	22992	11154	15845	16836
Methionine Sulfoxide	3842452	3000067	2813892	2656323	3079733	3618161	3427474	3762772	5493148	3967327	3870207	2930224	6593960	2558754	2459330	3728813	3556006	2598086	2884892	2440497	2592493	2665251	1719694	2003170	2744536	2809379	2617581	1867751	3456273	3969519	2814942	3129967	4832520	3672777	3040987	3700914	3005298	4269445	4037855	4360861
METHYL BETA-D-GALACTOSIDE	915536	921756	1110144	1104503	1175218	1005947	1151015	966577	1003994	1019846	1065108	1036409	1246740	984709	1235430	1105696	1039509	773696	869115	880912	458890	499346	348916	377390	280820	314957	434973	421204	906272	495563	338920	850139	735701	833440	1058006	822306	822264	861138	686733	726756
N(PAI)-METHYL-L-HISTIDINE	433303	264507	433538	348427	362265	327976	382052	371401	244299	464189	275593	245032	199700	222725	196575	211297	328818	169037	326553	302456	666593	666886	446968	598411	449588	592738	520225	579789	346556	536687	497805	331225	400460	222012	336502	211139	396842	322542	380617	333770
N-Acetyl-Arginine	42619	9114	30054	36791	25335	38112	50091	27539	7938	37696	24978	14196	6862	29016	16534	20197	40907	31269	39644	24192	28336	30146	16645	29808	8916	37608	22593	27860	24830	28046	56220	27358	39611	8415	28657	8600	48973	40216	35251	36535
N-ACETYL-DL-GLUTAMIC ACID	54058	22704	43804	36721	31605	43699	59550	44404	27530	50723	34112	17479	22428	31047	17913	32824	45261	37712	44311	33618	30324	34845	21914	37541	34484	34341	29119	30237	30284	30835	38175	29186	43915	17792	30702	20285	39512	41590	43256	43618
N-ACETYL-HEXOSAMINE	236063	345959	203530	212203	287446	568878	417282	358377	168383	302163	381093	272011	134577	193784	275448	237935	309618	293090	456997	574968	544672	650279	550142	564468	258808	629658	409121	718948	320692	683196	641284	533945	363185	120127	389321	99465	253740	337945	240987	288693
N-ACETYL-L-ALANINE;3-AMINO-5-HYDROXYBENZOIC ACID	66504	34700	39364	43851	35676	59938	49042	54260	31684	47273	41843	39719	35164	37019	35088	37880	49903	64064	59396	51811	157680	121477	94038	103919	85764	96880	101355	94558	40022	95171	142453	67248	50827	31481	41710	27323	47358	86274	73218	86290
N-ACETYL-L-ASPARTIC ACID_R1	195862	95195	106458	109492	95292	183280	177343	187029	66831	133899	102109	58704	56296	94820	60634	93599	133677	157679	198103	135481	177379	245630	110749	219470	151927	225084	174439	197968	102314	224405	264525	148214	158363	54490	97791	58225	106924	224596	218109	227494
N-ACETYL-L-ASPARTIC ACID_R2	15447	16142	55361	38606	29958	58599	88016	19463	32024	61840	47865	26907	15591	35762	30591	5289	31846	95370	44909	19896	50540	54818	49094	85142	49325	47650	14798	31326	18194	11898	22490	54894	69717	21481	48902	24725	55796	111673	20501	15451
N-ACETYLNEURAMINATE	5239535	2758743	2934445	2519956	2478340	5381434	4195488	5279033	1592546	3348225	3006524	2488205	1682301	2458934	1828892	2193203	2806453	4334815	5426927	4285808	2430561	3099504	1564150	2702793	1684151	2938362	2356925	2696019	2800494	2848251	3246221	5578193	3566150	1474414	2697880	1626213	2722854	7567607	6481827	7154279
N-ACETYLPUTRESCINE	856561	661175	670157	655687	659042	845973	719751	875100	646909	693210	657732	750532	677014	663348	578823	617689	679292	862139	954606	843298	1415736	1585581	1111387	1433784	1130283	1565293	1302178	1399222	709588	1432016	1564880	944791	737964	702177	700201	648644	763661	1043760	1024130	1143612
N-ALPHA-ACETYL-L-LYSINE	63085	44072	90791	127970	102219	60702	130492	53877	114368	100431	126269	52875	89976	108783	148580	109891	119152	77895	71021	56369	62489	74031	416947	53344	298003	68215	408338	66388	111445	78753	478853	78484	134358	162472	149916	141384	122679	88673	102549	89828
N-BOC-L-Aspartic Acid_R1	4721062	4663593	4499343	4727638	4468611	4580793	4591912	4756030	4369221	4978976	4662453	4666079	4761282	4271687	4730700	4847028	4804374	4746486	4706830	4551095	4305427	4443447	4608127	4422956	4637424	4588575	4494013	4732621	4687432	4403894	4086087	4718821	5091881	4571926	4945302	4235568	4615511	5281473	4382328	4500602
N-BOC-L-Aspartic Acid_R2	96892	124409	114376	116941	112043	121952	129848	124823	95925	117759	115793	119524	107745	112768	118521	126958	107409	122723	117202	130817	111995	94404	124624	97074	97782	128716	103782	116474	113006	128606	107526	120784	123275	106008	133872	109436	105356	121647	100896	112890
N-BOC-L-tert-Leucine	4509510	4686631	4720881	4863169	4725956	4485373	4795111	4828106	4835374	4948078	5070132	4580523	4602462	4458280	4705774	5003160	4864178	4662280	4793167	4685974	5236763	4912005	4913273	4950484	4625360	4955904	4892869	4887732	4444104	4635116	4844719	4749035	4946959	4580540	4640248	4284720	4739625	5065136	4290600	4669971
N-BOC-L-Tryptophan_R1	25900000	26800000	28100000	26700000	28800000	29300000	29200000	27400000	26900000	27100000	27900000	26000000	25800000	28800000	26500000	28300000	27900000	25200000	26700000	26700000	25900000	26500000	27900000	27000000	26300000	29500000	28500000	28100000	28200000	27200000	28500000	28300000	27900000	28600000	26800000	28400000	29100000	29300000	25700000	26800000
N-BOC-L-Tryptophan_R2	1625102	1480078	1601971	1467394	1629501	1723420	1603333	1576852	1491329	1536115	1544769	1426716	1546156	1720665	1454184	1628950	1648485	1425125	1502448	1554525	1473459	1613519	1641404	1693337	1578406	1858135	1655192	1600336	1584011	1520981	1677786	1669492	1660009	1671583	1508248	1614045	1803445	1653764	1552945	1584591
N-Butylbenzenesulfonamide	483241	567461	643518	574318	598567	542198	755100	640615	569608	683818	622959	794146	650386	628183	538421	556927	627779	721880	550859	629000	537456	580583	527777	466933	582327	659323	590202	601566	656427	693964	721128	557714	673214	625122	685921	624288	570313	600316	576684	716696
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	482627	430122	466131	651202	528026	443065	555598	460123	589511	542630	565771	369769	636880	618657	892501	671274	615974	419765	407665	375090	455163	447941	1876546	384651	1411448	438730	1277158	354113	474785	501174	1220475	466296	585972	739109	609367	659633	531183	521140	543968	582693
NICOTINAMIDE MONONUCLEOTIDE	51966	74524	85864	96100	91635	62916	71433	73648	103014	67692	84470	75164	160922	111762	108325	123797	130367	42604	61877	51508	34611	57753	39232	43993	36693	43773	44113	46863	112813	42177	34126	82202	107597	142649	144312	112256	110941	91690	76010	54646
NICOTINAMIDE;NIACINAMIDE	10500000	7328857	5797680	5245033	4976725	9489901	6973533	9896861	5144590	6030475	6284931	7264337	5078850	5252541	5036651	6157564	6720417	10700000	12400000	9480503	8879135	11400000	5373480	9632007	5469617	10300000	6808164	8491861	6489211	9588210	7132722	10800000	7552603	4396024	6630407	4028585	6103529	15000000	13300000	15000000
N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;L-GLUTAMIC AC.D O-Acetyl-L-Serine	120000000	73200000	98300000	84100000	82900000	124000000	123000000	116000000	60500000	112000000	91600000	49800000	54100000	76300000	54000000	74200000	96500000	85200000	103000000	86700000	123000000	145000000	84400000	142000000	105000000	137000000	110000000	130000000	82900000	140000000	151000000	99400000	114000000	47300000	82900000	52500000	84200000	132000000	127000000	127000000
ORNITHINE	314317	622884	873416	334939	344428	328181	1077665	532659	239597	403740	580189	801700	384084	416285	503871	417591	391347	294521	337824	319375	533104	289901	452142	346008	424092	306865	263511	270817	414620	418360	483996	537059	354638	653250	254395	355935	460060	392824	453549	358733
Orthophosphate	6721132	9033316	7116773	8356202	8191519	6945777	7231082	7294717	3312104	7679324	7371479	9301279	5602529	7389119	8421732	9510685	6668351	2211825	7473165	8569621	7299291	7152881	7279462	7282119	7131634	6476612	8182882	7162278	8724090	7663281	7645303	8354432	7809344	8365717	9098898	8270884	7312460	7159304	8192257	5971850
Pantothenic Acid	6890850	3279601	3484603	2834514	3042837	7440955	5529261	6603111	1968386	4148595	3728850	2355337	1654686	2992861	1848783	2603426	4086934	6346163	6894510	4996073	3221333	3947151	1991979	3674135	2300030	3935944	2945531	3755301	3198411	3749173	4496694	5143103	4233651	1307531	3337206	1605276	3221299	7719647	6357482	7235934
PEG n5	4191547	6433139	3206478	4108208	6695919	3205824	4556081	5347693	3829642	4688731	3663337	4952089	5358169	4579362	7530593	6735364	5956157	6576196	5330995	2539040	3106159	2601559	3477004	2850578	2191078	1946452	1640393	2036954	7175585	2557736	3389959	3719219	6653070	4777557	4410297	3678034	5996662	4960685	3378068	4132921
Phenylalanine	62600000	37400000	41000000	39100000	39100000	58900000	53600000	64400000	31000000	48100000	38900000	31900000	31300000	37300000	30600000	36200000	46900000	56000000	60900000	49600000	57100000	79500000	41500000	68800000	39600000	65000000	49200000	62800000	41100000	67900000	63700000	54700000	50200000	29500000	41000000	29000000	43600000	69300000	65900000	68400000
Phe-Phe	53919	28517	64834	54748	51599	71614	84768	77760	53817	69962	74722	37989	53112	56993	54954	55207	76938	79607	64318	57110	78058	123195	214674	114770	215849	139710	403806	108605	45752	80973	404119	73133	56905	31971	55753	26309	58423	94491	65089	77626
PHOSPHOCHOLINE	216000000	108000000	140000000	130000000	121000000	191000000	185000000	189000000	75600000	157000000	135000000	81500000	76400000	113000000	79600000	112000000	137000000	169000000	189000000	151000000	275000000	338000000	194000000	334000000	245000000	298000000	262000000	292000000	117000000	296000000	325000000	136000000	157000000	63500000	136000000	73900000	123000000	189000000	181000000	190000000
Proprionylcarnitine	155465	83734	112155	102844	110412	171134	174403	138705	59202	142828	93946	75287	43603	88785	44581	65725	105802	129774	183715	122231	196467	214167	119547	210485	129007	216133	160616	190054	84797	181628	297235	128322	111276	38060	98421	48869	91155	168199	146286	164643
PUTRESCINE	5200189	3417906	2835328	2921540	2482078	4242364	3037722	4485080	1988923	2971969	2813757	4053392	2391292	2326422	2147511	2438207	2979889	4402823	5832704	4490792	11200000	13700000	9009326	13100000	9769071	10600000	10100000	11000000	2848462	10900000	10700000	6594374	3377022	2395138	3013712	2140813	3177032	7992250	7992032	7884155
PYRIDOXAL	570540	329284	349219	380010	326808	776964	668355	591521	257184	478136	481083	299176	287479	369483	306742	382611	445555	802674	663558	559735	591697	772979	419260	634019	470365	911016	657212	742539	449938	895623	1036000	562321	557287	209685	511977	258457	363865	834092	606949	726886
PYRIDOXAMINE	1163254	1090347	1303274	1593071	1514805	1217356	1419978	1335771	1147638	1463322	1580982	1155523	1495735	1580297	1780178	1835362	1764373	964749	1307195	1179099	1995970	2293048	2792014	2011158	2410355	1792814	2741792	2051910	1515907	2094907	2919831	1502322	1716380	1711179	1767287	1493400	1694511	1544217	1396519	1445167
PYRIDOXINE	757881	314951	379675	370980	323918	817573	560978	717447	219644	503019	326245	190037	228324	310325	245636	326786	562389	492999	575361	427336	382920	555768	188346	535936	217077	492516	262211	412523	346422	456338	358051	436592	404983	180059	408818	195957	429103	695642	624980	657913
QUINATE	198941	183286	160360	178377	148034	235697	189096	342289	195514	263931	221681	166397	202543	158390	134611	182435	225710	98275	238643	233571	332866	334109	195018	314209	281989	284155	279224	251460	225044	448850	254784	212014	280782	154054	201795	150419	201829	298978	320467	287888
RIBOFLAVIN_R1	57171	54707	89379	101085	97139	69885	107040	81084	96741	110022	91182	48867	87880	92122	106060	99311	119885	56326	74988	63564	35348	47906	21039	33234	21873	35661	27248	38641	114883	35138	30669	65421	132944	123720	138269	129483	107936	74069	61417	71139
RIBOFLAVIN_R2	44059	5809	38369	101085	0	29081	0	0	69647	14883	5922	15104	54389	18095	43674	39746	6932	0	0	63564	6141	33249	15268	27000	15021	4947	6126	18812	6581	28307	16003	28919	0	59322	0	18214	13882	0	61417	5080
Ribulose 5-Phosphate	376085	244379	496429	827570	732285	272151	605261	302757	758697	726461	1518023	341931	1319490	1282081	783224	807625	1474272	446103	461271	444608	456973	563475	439645	458017	475887	458582	517729	503892	1302901	404995	374206	517452	1450812	1207698	1771254	834720	794715	481966	553792	434788
S-CARBOXYMETHYL-L-CYSTEINE	55882	29830	33294	37010	36096	58829	31605	71781	22813	34636	34489	29723	22756	38181	30192	28111	61392	58826	66242	58151	67122	109378	70013	75340	138331	130756	145283	93729	51249	81088	137482	84801	63639	32564	57813	60677	62735	163246	216608	168272
SEROTONIN-NH3	21248	8255	26538	21547	15087	24882	20988	19051	17927	25096	28866	6565	16005	19686	17337	19175	31800	17048	20581	8313	65488	68053	30480	71367	33198	67991	39074	62794	19935	46477	50518	9271	26275	14633	26887	12307	22214	19310	17395	14687
Source Fragment TRP	72679	43296	42677	35641	44349	78148	56954	62980	41523	49306	48966	44514	36320	45578	42378	35193	50335	64310	65420	59251	47283	56361	47066	52785	40163	51708	44613	58073	42328	56486	74253	72850	52471	33887	41756	31443	45323	79615	65203	71086
SPERMIDINE	69200000	69000000	77900000	80100000	83600000	73400000	83400000	83100000	75100000	85400000	77900000	72100000	87600000	79400000	79700000	81400000	84500000	71500000	76900000	58600000	73500000	78200000	63200000	69800000	58600000	63300000	70200000	70000000	78900000	76600000	73600000	68400000	84900000	83100000	85800000	71900000	80100000	75400000	65600000	74400000
SPERMINE	2587174	2262596	2231241	1963035	2253602	3271528	2596221	3713979	2616704	2795457	2432073	2758001	2060476	1731612	1926523	1602213	2376463	4581391	3324679	2951423	2965220	594185	2840394	3069300	2465562	3360682	3317780	3282096	2137142	2871888	3310638	2953680	2483367	1881674	2377889	1545771	2213896	4054824	3031429	3983588
TAURINE	5477829	2649241	3150062	2566761	2493196	5223577	4248971	4771118	1548734	3347162	2938208	1897309	1168071	2443999	1422138	2198004	2577388	4734770	4617069	3736959	5406165	5981623	3392856	6428681	4231591	6417828	4333792	5943787	2733064	6069011	6080689	3714796	3520846	1014142	2539108	1309056	2541609	4973093	4586858	4786690
THREONINE/HOMOSERINE	48800000	27900000	27700000	28300000	27000000	43100000	36000000	42700000	17500000	32300000	29700000	21200000	19700000	27100000	21100000	27400000	31700000	31800000	40700000	34100000	39500000	51400000	23800000	48300000	25700000	41500000	27900000	39500000	28500000	43400000	30900000	40000000	32800000	19200000	29900000	19900000	26600000	50800000	50500000	47300000
TRANS-CINNAMATE	500639	571933	551427	507128	598228	555935	769836	545048	534026	755518	620020	770140	609383	589403	648984	673604	640090	772162	579475	551947	563569	506979	538459	464201	572645	675761	516493	584067	628169	742906	730596	558538	711632	598110	743509	576307	534739	600032	493639	660034
Tryptophan	15400000	9177045	9170251	8690320	9054823	15400000	12100000	14300000	6764873	10900000	9973393	8233573	6811166	9279621	8466646	8799470	11200000	14400000	15800000	11900000	10600000	12900000	9413456	12600000	9213753	11700000	11500000	10900000	9241702	12300000	14900000	14400000	11500000	6275786	10900000	6746954	9794637	19800000	16800000	18900000
Tryptophan-2,3,3-D3	40900000	42500000	40600000	40600000	42700000	40600000	42900000	40800000	40200000	42100000	39500000	42900000	37800000	41500000	43300000	40900000	41100000	38700000	44300000	41200000	43600000	38400000	41000000	40300000	39800000	40500000	41800000	40500000	42400000	39900000	39900000	43800000	41100000	39300000	44700000	39300000	40900000	46100000	41600000	40500000
URACIL;Uracil	674148	513257	1175340	1498108	1293562	700902	1273814	980441	1547374	1375349	1590977	544526	1667379	1514248	1867491	1643862	2128056	568958	739561	587268	343804	501374	346355	387394	281969	267627	335615	373028	1836361	398138	394407	991996	2396730	2135242	2265579	1859363	1836190	1209130	1223390	916270
URIDINE	429350	689463	316275	469640	539675	440521	334889	598978	369576	324015	384281	541888	584064	470323	542367	586647	402747	365918	535143	507410	991966	1735435	871219	1312672	727587	1203777	1105523	1221269	450213	1208674	1042707	723508	327306	650848	532956	416758	340700	1018482	752951	589010
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Index	Moverz Quant	Local ID	PubChem CID	KEGG ID	mass spectrum
(R)-MALATE	1.06			92824		157.0110
2-hydroxyglutarate+Na	1.49					171.0262
2-Hydroxyphenylalanine;L-TYROSINE	3.33					182.0810
3'-CMP	1.62			6131		324.0584
3-UREIDOPROPIONATE	1.33			111		133.0600
4-AMINOBUTANOATE (GABA);2-AMINO-2-METHYLPROPANOATE;3-AMINOISOBUTANOATE	0.77			119611964956		104.0710
4-GUANIDINOBUTANOATE	1.55			500		146.0922
5-AMINOLEVULINIC AC.D 4-HYDROXYPROLINE;trans-4-Hydroxy-L_Proline	0.72			1375810		132.0654
5'-DEOXYADENOSINE	6.05			439182		252.1087
5-HYDROXYINDOLEACETATE	7.29			1826		192.0688
5-HYDROXY-L-TRYPTOPHAN	6.74			144		221.0918
5-Hydroxymethyl-2-furaldehyde	0.69			237332		127.0390
5-Hydroxy-N-formylkynurenine	11.14			440744		253.0814
5-OXO-L-PROLINE;Pyroglutamic Acid	1.75			74057405		130.0499
6C-SUGAR ALCOHOL_R1	0.79					205.0728
6C-SUGAR ALCOHOL_R2	0.70					205.0679
ALANINE/SARCOSINE	0.70					90.0554
ALDO/KETO-HEXOSE	0.69					203.0523
Allopurinol	6.09			2094		137.0457
ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE;L-2-Aminoadipic Acid	0.84					162.0761
Anthranilate	8.62			227		120.0445
ASPARTATE	0.69			5960		134.0448
BOC-D-Phenylalanine	11.42			637610		166.0861
BOC-L-Tyrosine_R1	10.00					182.0810
BOC-L-Tyrosine_R2	10.00					304.1149
BUTYROBETAINE	1.25			725	C01181	146.1174
Butyrylcarnitine	7.51			213144		232.1540
Caffeine-D3	7.88			13001298		198.1062
Choline	0.83			305		104.1073
Citrate source fragment (+H and + NH3)	1.84					129.0188
Citrate source fragment (+NH3)_R1	1.85					175.0235
Citrate source fragment (+NH3)_R2	1.85					157.0132
Citrate+Na;CITRATE	1.85					215.0158
Citrate+NH3	1.85					210.0605
CITRULLINE	0.75			9750		176.1028
CMP	1.00			6131		324.0585
CREATINE	0.88			586		132.0767
Creatine-D3	0.88					135.0956
Cyclic-ADP Ribose	3.17			123847		542.0678
CYS-GLY	0.90			439498		179.0482
CYTIDINE	1.51			6175		244.0924
CYTIDINE 5'-DIPHOSPHOCHOLINE	0.86			13804		489.1140
CYTOSINE_R1	0.84			597		112.0508
CYTOSINE_R2	0.98			597		112.0508
D-(+)-RAFFINOSE	1.14			439242		527.1576
DIETHANOLAMINE	0.85			8113		106.0865
DIHYDROXYACETONE PHOSPHATE	0.65			668		171.0056
DL-5-HYDROXYLYSINE	0.62			1029		163.1075
D-Ribose;ALDOPENTOSE	0.74			1097565707		173.0420
D-SACCHARIC ACID	0.88			33037		233.0243
ETHANOLAMINE PHOSPHATE;2-AMINOETHYL DIHYDROGEN PHOSPHATE	0.66			10151015		142.0261
Formyl-5-hydroxykynurenamine	11.14			440743		209.0916
Formylkynurenine	10.67			910		237.0866
GLUCOSE/FRUCTOSE-PHOSPHATE	0.68					283.0185
Glutathione Disulfide	3.86			65359		307.0827
Glycerophosphocholine	0.75			71920		258.1096
GLYCINE	0.66			750		76.0399
Glycyl-L-leucine_R1	6.80			92843		189.1230
Glycyl-L-leucine_R2	6.50			92843		189.1230
HEXOSE-DISACCHARIDE;Lactose+Na	0.77					365.1048
Hippuric Acid	7.89			464		180.0701
HYPOTAURINE	0.70			107812		110.0273
ISOCITRIC ACID_R1	1.12			1198		215.0158
ISOCITRIC ACID_R2	1.10			1198		193.0357
Isocytosine	1.51			66950		112.0508
Isovalerylcarnitine;Valerylcarnitine	7.99					246.1696
L-ARGININE	0.68			6322		175.1187
L-ASPARAGINE	0.70			6267		133.0608
L-CYSTATHIONINE	0.87			439258		223.0744
L-CYSTEINE	0.70			5862		122.0272
L-Cystine	0.71			67678		241.0308
Leu Pro_R1	7.31					229.1542
Leu Pro_R2	7.16					229.1542
L-GLUTAMINE	0.71			5961		147.0762
L-HISTIDINE	0.68			6274		156.0766
L-Isoleucine	2.20			6306		132.1019
L-KYNURENINE	6.49			161166		209.0918
L-LEUCINE	2.51			857		132.1019
L-Leucine 13C6	2.52					138.1220
L-Leucine-D10	2.48			16213587		142.1646
L-LYSINE_R1	0.62			5962		147.1126
L-LYSINE_R2	0.76			5962		147.1176
L-METHIONINE	1.37			6137		150.0582
L-Phenylalanine 13C6	6.27					172.1061
L-PROLINE	0.87			145742		116.0708
L-SERINE	0.69			5951		106.0502
L-Tyrosine 13C6	3.32					188.1009
L-VALINE/5-AMINOPENTANOATE/L-NORVALINE;BETAINE	1.03					118.0864
LysoPC (16:1)	12.70			24779461		494.3232
Methionine Sulfoxide	0.75			847		166.0531
METHYL BETA-D-GALACTOSIDE	1.03			94214		217.0681
N(PAI)-METHYL-L-HISTIDINE	0.70			64969		170.0922
N-Acetyl-Arginine	1.54			67427		217.1292
N-ACETYL-DL-GLUTAMIC ACID	2.13			185		190.0708
N-ACETYL-HEXOSAMINE	0.79					244.0786
N-ACETYL-L-ALANINE;3-AMINO-5-HYDROXYBENZOIC ACID	2.19					154.0473
N-ACETYL-L-ASPARTIC ACID_R1	1.42			65065		176.0551
N-ACETYL-L-ASPARTIC ACID_R2	1.53			65065		176.0551
N-ACETYLNEURAMINATE	0.79			439197		310.1125
N-ACETYLPUTRESCINE	1.08			122356		131.1178
N-ALPHA-ACETYL-L-LYSINE	1.24			92907		189.1229
N-BOC-L-Aspartic Acid_R1	8.50					134.0447
N-BOC-L-Aspartic Acid_R2	8.51					256.0785
N-BOC-L-tert-Leucine	10.88			2734668		132.1018
N-BOC-L-Tryptophan_R1	11.45					205.0969
N-BOC-L-Tryptophan_R2	11.45					327.1307
N-Butylbenzenesulfonamide	11.88			19241		214.0892
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE	0.70			440120		189.1597
NICOTINAMIDE MONONUCLEOTIDE	1.05			14180		335.0631
NICOTINAMIDE;NIACINAMIDE	1.55			936		123.0555
N-METHYL-D-ASPARTIC AC.D O-ACETYL-L-SERINE;L-GLUTAMIC AC.D O-Acetyl-L-Serine	0.74			228809947833032		148.0603
ORNITHINE	0.61			6262		133.0970
Orthophosphate	0.72			1061		98.9846
Pantothenic Acid	6.63			6613		220.1176
PEG n5	7.07			62551		261.1305
Phenylalanine	6.27			6140		166.0861
Phe-Phe	8.90			65104		313.1537
PHOSPHOCHOLINE	0.72			1014		184.0729
Proprionylcarnitine	6.75			107738		218.1385
PUTRESCINE	0.56			1045		89.1079
PYRIDOXAL	1.81			1050		168.0649
PYRIDOXAMINE	0.63			1052		191.0764
PYRIDOXINE	2.85			1054		170.0805
QUINATE	0.89			6508		215.0483
RIBOFLAVIN_R1	7.98			493570		377.1448
RIBOFLAVIN_R2	7.97			493570		377.1421
Ribulose 5-Phosphate	0.70			439184	C00199	231.0261
S-CARBOXYMETHYL-L-CYSTEINE	0.75			193653		180.0325
SEROTONIN-NH3	6.77			5202		160.0755
Source Fragment TRP	7.67					118.0653
SPERMIDINE	0.56			1102		146.1650
SPERMINE	0.69			1103		203.2228
TAURINE	0.69			1123		126.0220
THREONINE/HOMOSERINE	0.71					120.0656
TRANS-CINNAMATE	9.76			444539		149.0595
Tryptophan	7.64			6305		205.0970
Tryptophan-2,3,3-D3	7.64					208.1159
URACIL;Uracil	1.31			1174		113.0348
URIDINE	2.73			6029		267.0583
METABOLITES_END
#END