#METABOLOMICS WORKBENCH vrrodado_20210226_111643 DATATRACK_ID:2514 STUDY_ID:ST001712 ANALYSIS_ID:AN002787 PROJECT_ID:PR001096
VERSION             	1
CREATED_ON             	February 27, 2021, 6:23 pm
#PROJECT
PR:PROJECT_TITLE                 	Plasma biomarkers of radiotherapy in gliomas
PR:PROJECT_SUMMARY               	Metabolomics analysis of plasma collected from a mouse model of astrocytoma
PR:INSTITUTE                     	NIH
PR:DEPARTMENT                    	Neuro-Oncology
PR:LABORATORY                    	Cancer Metabolism
PR:LAST_NAME                     	Ruiz Rodado
PR:FIRST_NAME                    	Victor
PR:ADDRESS                       	National Cancer Institute Building 37,, Room 1136, Bethesda, MD, 20892, USA
PR:EMAIL                         	victor.ruizrodado@nih.gov
PR:PHONE                         	2028736662
#STUDY
ST:STUDY_TITLE                   	Metabolomics analysis of plasma from a mouse model of astrocytoma subjected to
ST:STUDY_TITLE                   	radiotherapy
ST:STUDY_SUMMARY                 	Mice were randomized in two groups (n=9 mice/group), one group was subjected to
ST:STUDY_SUMMARY                 	radiotherapy (Monday and Friday for 2 consecutive weeks at 3Gy/session) and the
ST:STUDY_SUMMARY                 	other cohort was the control. Sample were taken approximately each 10 days from
ST:STUDY_SUMMARY                 	the tail vein.
ST:INSTITUTE                     	National Cancer Institute
ST:LAST_NAME                     	Larion
ST:FIRST_NAME                    	Mioara
ST:ADDRESS                       	37 Convent Dr, Building 37 Room 1136
ST:EMAIL                         	mioara.larion@nih.gov
ST:PHONE                         	2407606825
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:AGE_OR_AGE_RANGE              	6–8 weeks old
SU:GENDER                        	Female
SU:ANIMAL_ANIMAL_SUPPLIER        	Charles River Frederick Research Model Facility
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	212	1212	Treatment:Ctrl | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	213	1213	Treatment:Ctrl | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	215	1215	Treatment:Ctrl | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	217	1217	Treatment:Ctrl | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	219	1219	Treatment:Ctrl | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	212	2212	Treatment:Ctrl | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	213	2213	Treatment:Ctrl | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	215	2215	Treatment:Ctrl | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	217	2217	Treatment:Ctrl | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	219	2219	Treatment:Ctrl | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	212	3212	Treatment:Ctrl | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	213	3213	Treatment:Ctrl | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	215	3215	Treatment:Ctrl | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	217	3217	Treatment:Ctrl | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	219	3219	Treatment:Ctrl | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	212	4212	Treatment:Ctrl | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	213	4213	Treatment:Ctrl | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	215	4215	Treatment:Ctrl | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	217	4217	Treatment:Ctrl | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	219	4219	Treatment:Ctrl | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	203	1203	Treatment:RT | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	204	1204	Treatment:RT | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	205	1205	Treatment:RT | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	207	1207	Treatment:RT | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	208	1208	Treatment:RT | Time:RT-4	
SUBJECT_SAMPLE_FACTORS           	203	2203	Treatment:RT | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	204	2204	Treatment:RT | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	205	2205	Treatment:RT | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	207	2207	Treatment:RT | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	208	2208	Treatment:RT | Time:RT+4	
SUBJECT_SAMPLE_FACTORS           	203	3203	Treatment:RT | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	204	3204	Treatment:RT | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	205	3205	Treatment:RT | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	207	3207	Treatment:RT | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	208	3208	Treatment:RT | Time:RT+12	
SUBJECT_SAMPLE_FACTORS           	203	4203	Treatment:RT | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	204	4204	Treatment:RT | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	205	4205	Treatment:RT | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	207	4207	Treatment:RT | Time:RT+24	
SUBJECT_SAMPLE_FACTORS           	208	4208	Treatment:RT | Time:RT+24	
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was collected approximately every 10 days from the tail vein of the mice
CO:COLLECTION_SUMMARY            	in Li-heparin collection tubes and immediately processed to separate plasma.
CO:SAMPLE_TYPE                   	Blood (plasma)
#TREATMENT
TR:TREATMENT_SUMMARY             	Radiation was performed on mice intracranially injected with the NCH1681 cell
TR:TREATMENT_SUMMARY             	line. Mice were irradiated with a total of 12Gy; specifically, animals were
TR:TREATMENT_SUMMARY             	treated on Monday and Friday for 2 consecutive weeks at 3Gy/session. Radiation
TR:TREATMENT_SUMMARY             	was performed in a Pantek machine an orthovoltage radiotherapy unit. The mice
TR:TREATMENT_SUMMARY             	were anesthetized with a cocktail of ketamine/rompun/saline mixture, i.e.
TR:TREATMENT_SUMMARY             	ketamine (100mg/ml), rompun (20mg/ml) and diluted with saline to give the mice a
TR:TREATMENT_SUMMARY             	100mg/kg dose of ketamine and 10mg/kg rompun. The mice were injected with the
TR:TREATMENT_SUMMARY             	cocktail at a dose of 0.01 µL per gram of half of the mouse’s body weight.
TR:TREATMENT_SUMMARY             	Animals were then placed in a custom-made jig. During radiation, lead shielding
TR:TREATMENT_SUMMARY             	covered the eyes, ears, the oral cavity, and the spinal cord. After radiation,
TR:TREATMENT_SUMMARY             	the mice were given atipamezole, a reversal agent, to aid in the recovery.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Blood samples were separated into plasma and packed cells by centrifugation at
SP:SAMPLEPREP_SUMMARY            	3,500g for 15 min at 4°C and stored at -80°C until extraction. 35 µL of
SP:SAMPLEPREP_SUMMARY            	plasma were extracted in a water:methanol:chloroform mixture. Centrifuged for 20
SP:SAMPLEPREP_SUMMARY            	min at 4°ᵒC and 13,000 rpm and the resulting upper hydrophilic phase was then
SP:SAMPLEPREP_SUMMARY            	transferred to a clean vial and dried under a stream of N2 gas. Dried sediments
SP:SAMPLEPREP_SUMMARY            	were resuspended in 60% methanol (aq.) and injected into the LCMS system.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Agilent 6545 QTOF-MS
CH:COLUMN_NAME                   	AdvanceBio Glycan Map (2.1 x 100mm, 2.7µm)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6540 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	LC/MS analysis was conducted with the Agilent 6545 QTOF-MS combined with 1290
MS:MS_COMMENTS                   	Infinity II UHPLC system (Agilent Technologies, Wilmington, DE, USA). Only LC/MS
MS:MS_COMMENTS                   	grade solvents and additives purchased from Covachem (CovaChem, LLC., Loves
MS:MS_COMMENTS                   	Park, IL, USA) were used to prepare mobile phases and wash solutions. Wash
MS:MS_COMMENTS                   	cycles consisting of strong wash (50% Methanol, 25% Isopropanol, and 25% Water),
MS:MS_COMMENTS                   	weak wash (90% Acetonitrile and 10 % Water), and seal wash (10% Isopropanol and
MS:MS_COMMENTS                   	90% water) were implemented to eliminate carryover between injections. Dried
MS:MS_COMMENTS                   	extracts were reconstituted in 80 µL 60:40 MeOH/H2O and samples were injected
MS:MS_COMMENTS                   	(8 µL) to resolve analytes using Infinity 1290 in-line filter combined with
MS:MS_COMMENTS                   	AdvanceBio Glycan Map 2.1 x 100mm, 2.7µm column (Agilent Technologies,
MS:MS_COMMENTS                   	Wilmington, DE., USA) set at 35 0C. The solvent buffers were composed of mobile
MS:MS_COMMENTS                   	phase A (10 mM ammonium acetate in 88% water/ 12% acetonitrile) and mobile phase
MS:MS_COMMENTS                   	B (10 mM ammonium acetate in 90 % Acetonitrile) titrated with formic acid and
MS:MS_COMMENTS                   	ammonium hydroxide to pH 6.85. The linear gradient was executed at flow rate 0.2
MS:MS_COMMENTS                   	mL/min, as follows: 100 % B, 0.5 min; 95% B, 2.0 min; 60 % B, 3.0 min; 35 % B, 5
MS:MS_COMMENTS                   	min; hold 0.25 min; 0% B, 6 min; hold 0.5 min; 100 % B, 7.8 min; equilibrate for
MS:MS_COMMENTS                   	1.7 min. The mass analyzer acquisition parameters include drying gas
MS:MS_COMMENTS                   	temperature, 250 0C; drying gas flow, 9 L/min; sheath gas temperature, 325 0C;
MS:MS_COMMENTS                   	sheath gas flow, 11 L/min; nebulizer, 45 psig. Mass spectra were acquired at 3.0
MS:MS_COMMENTS                   	spectra/s in negative electrospray ionization (ESI-) mode for a mass range from
MS:MS_COMMENTS                   	72 to 1200 m/z using a voltage gradient of capillary 3000 V, nozzle 2000 V,
MS:MS_COMMENTS                   	fragmentor 80 V, skimmer 50 V, and octopole radio frequency 750 V.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	arbitrary units
MS_METABOLITE_DATA_START
Samples	1212	1213	1215	1217	1219	2212	2213	2215	2217	2219	3212	3213	3215	3217	3219	4212	4213	4215	4217	4219	1203	1204	1205	1207	1208	2203	2204	2205	2207	2208	3203	3204	3205	3207	3208	4203	4204	4205	4207	4208
Factors	Treatment:Ctrl | Time:RT-4	Treatment:Ctrl | Time:RT-4	Treatment:Ctrl | Time:RT-4	Treatment:Ctrl | Time:RT-4	Treatment:Ctrl | Time:RT-4	Treatment:Ctrl | Time:RT+4	Treatment:Ctrl | Time:RT+4	Treatment:Ctrl | Time:RT+4	Treatment:Ctrl | Time:RT+4	Treatment:Ctrl | Time:RT+4	Treatment:Ctrl | Time:RT+12	Treatment:Ctrl | Time:RT+12	Treatment:Ctrl | Time:RT+12	Treatment:Ctrl | Time:RT+12	Treatment:Ctrl | Time:RT+12	Treatment:Ctrl | Time:RT+24	Treatment:Ctrl | Time:RT+24	Treatment:Ctrl | Time:RT+24	Treatment:Ctrl | Time:RT+24	Treatment:Ctrl | Time:RT+24	Treatment:RT | Time:RT-4	Treatment:RT | Time:RT-4	Treatment:RT | Time:RT-4	Treatment:RT | Time:RT-4	Treatment:RT | Time:RT-4	Treatment:RT | Time:RT+4	Treatment:RT | Time:RT+4	Treatment:RT | Time:RT+4	Treatment:RT | Time:RT+4	Treatment:RT | Time:RT+4	Treatment:RT | Time:RT+12	Treatment:RT | Time:RT+12	Treatment:RT | Time:RT+12	Treatment:RT | Time:RT+12	Treatment:RT | Time:RT+12	Treatment:RT | Time:RT+24	Treatment:RT | Time:RT+24	Treatment:RT | Time:RT+24	Treatment:RT | Time:RT+24	Treatment:RT | Time:RT+24
FAD, Flavin adenine dinucleotide	0.000318	0.00009	0.000306	0.000153	0.000112	0.000311	0.000165	0.000164	0.000099	0.000259	0.000084	0.00023	0.00024	0.000237	0.000281	0.000552	0.000217	0.000384	0.000337	0.000119	0.0005	0.000348	0.000331	0.000173	0.000236	0.000444	0.000175	0.000242	0.00013	0.000106	0.000278	0.000342	0.000185	0.000355	0.000307	0.000258	0.000212	0.000199	0.000296	0.000263
NADP cation	0.000284	0.000136	0.001773	0.00012	0.00006	0.000227	0.000177	0.000365	0.000059	0.000051	0.000054	0.000329	0.000665	0.000236	0.000118	0.000425	0.000172	0.001302	0.000248	0.000115	0.000071	0.000614	0.00005	0.00023	0.00039	0.000032	0.000349	0.000296	0.000151	0.000078	0.000155	0.000126	0.000112	0.000153	0.000125	0.000172	0.000098	0.000489	0.000034	0.000101
NADH	0.00022	0.000063	0.00052	0.000405	0.000025	0.000087	0.000048	0.00014	0.000065	0.000104	0.000127	0.000169	0.0002	0.000105	0.000059	0.000399	0.000217	0.000445	0.000041	0.000072	0.000062	0.000142	0.000072	0.00006	0.000152	0.000135	0.000278	0.000112	0.000031	0.000132	0.000085	0.000073	0.000144	0.000137	0.000101	0.000183	0.0001	0.000115	0.000077	0.000125
NAD cation	0.003628	0.000129	0.013113	0.000082	0.000066	0.000679	0.001195	0.004951	0.000175	0.00034	0.000156	0.002523	0.0058	0.000112	0.000157	0.010948	0.000399	0.018138	0.000568	0.000043	0.000415	0.00492	0.000171	0.000545	0.004887	0.000104	0.003823	0.000275	0.00041	0.000915	0.001641	0.003515	0.00018	0.002785	0.000245	0.000219	0.000186	0.004596	0.000295	0.000326
CMP-N-acetylneuraminate	0.0016	0.000224	0.00171	0.00034	0.000233	0.000434	0.00057	0.000564	0.000349	0.000574	0.000332	0.000921	0.000659	0.000417	0.000079	0.002741	0.000652	0.002289	0.0007	0.000126	0.000773	0.002451	0.000854	0.000387	0.001	0.000528	0.000705	0.000079	0.000131	0.000456	0.000602	0.00005	0.000583	0.00011	0.000528	0.000282	0.000144	0.000974	0.000206	0.000732
GSSG, Glutathione oxidized	0.013804	0.00289	0.020849	0.002744	0.002582	0.004532	0.005627	0.005573	0.003195	0.006425	0.004122	0.009626	0.009684	0.004044	0.001039	0.022512	0.005774	0.022134	0.007059	0.002303	0.007896	0.02729	0.00867	0.005091	0.013223	0.006089	0.008557	0.000555	0.003655	0.004875	0.007358	0.000615	0.007773	0.001243	0.005212	0.003768	0.001933	0.012115	0.003502	0.009929
UDP-N-acetylglucosamine	0.000594	0.000474	0.001966	0.000073	0.000046	0.000199	0.00025	0.000594	0.000189	0.000187	0.000152	0.000552	0.001579	0.000193	0.000093	0.00084	0.000117	0.002542	0.000249	0.000032	0.000304	0.00141	0.000389	0.000168	0.00064	0.000109	0.000506	0.000441	0.000379	0.000128	0.000442	0.000622	0.000374	0.0004	0.000104	0.000087	0.000207	0.000461	0.000156	0.000345
UDP-D-galacturonate	0.000174	0.000027	0.00046	0.000014	0.00001	0.000051	0.000041	0.000048	0.000066	0	0.000016	0.000069	0.000177	0.000027	0.000016	0.00016	0	0.000503	0.000036	0	0.000031	0.000141	0.000046	0.000027	0.000065	0.000026	0.000014	0.000016	0.000022	0.000032	0.000017	0.000154	0.000013	0.000014	0	0.000027	0	0.000029	0	0
UDP-glucose	0.001244	0.000204	0.003673	0.000051	0.000061	0.00022	0.000383	0.001436	0.000188	0.000299	0.000074	0.00104	0.002088	0.000148	0.000087	0.003037	0.00033	0.00526	0.00033	0.000013	0.000243	0.001918	0.000095	0.000337	0.001594	0.000093	0.001099	0.000101	0.000159	0.000336	0.000468	0.001091	0.000317	0.000646	0.000194	0.000061	0.000181	0.000853	0.000266	0.000366
ADP-D-ribose	0.001864	0.000178	0.003604	0.000165	0.000234	0.000743	0.000582	0.000865	0.000275	0.000635	0.00032	0.001918	0.00428	0.000472	0.000205	0.003909	0.00042	0.004569	0.000706	0.000114	0.000372	0.003349	0.000414	0.000575	0.000935	0.00036	0.000802	0.000373	0.000476	0.00041	0.00065	0.000777	0.000558	0.000223	0.000348	0.000624	0.000395	0.000894	0.000499	0.00076
cADP-ribose	0.000742	0.000072	0.001989	0.000101	0.00005	0.000152	0.000159	0.001034	0.000073	0.000434	0.000098	0.000401	0.000817	0.000243	0.000037	0.001319	0.000151	0.002672	0.000345	0.000012	0.000286	0.001003	0.000087	0.000085	0.000605	0.000175	0.00063	0.000076	0.000126	0.000089	0.000294	0.00061	0.000214	0.000406	0.000117	0.00007	0.000057	0.000648	0.000198	0.000181
UDP-D-Xylose	0.00022	0.00004	0.000633	0.001227	0.000075	0.00021	0.000078	0.000028	0.000067	0.000116	0.000192	0.000095	0.000162	0.000197	0.000102	0.000193	0.00009	0.000127	0.000345	0.000057	0.000074	0.000108	0.000087	0.000188	0.000104	0.000114	0.000187	0.000141	0.000093	0.000044	0	0.000167	0.000078	0.000192	0.000146	0.000119	0.000175	0.000115	0.000071	0.000144
GDP, Guanosine diphosphate	0.001155	0.000326	0.003746	0.000795	0.000927	0.000979	0.000394	0.000952	0.000745	0.002956	0.001711	0.000315	0.001857	0.001832	0.002674	0.003024	0.001003	0.0013	0.004696	0.001056	0.00234	0.000483	0.000769	0.000742	0.000599	0.000617	0.001249	0.000909	0.001011	0.00053	0.000534	0.000675	0.000999	0.001177	0.001016	0.002111	0.002017	0.001923	0.002033	0.00189
IDP, Inosine diphosphate	0.001879	0.000613	0.001754	0.001237	0.000853	0.003158	0.001413	0.002223	0.002333	0.003114	0.000986	0.001429	0.002638	0.002545	0.001723	0.003738	0.002222	0.002406	0.002151	0.001044	0.002287	0.002044	0.00274	0.001335	0.002438	0.002002	0.001433	0.001205	0.002992	0.001642	0.002106	0.001127	0.003458	0.003084	0.000749	0.003467	0.002112	0.000918	0.002335	0.002277
ADP	0.004644	0.001401	0.014328	0.001159	0.000917	0.004276	0.001718	0.00357	0.000767	0.001118	0.001649	0.00274	0.004258	0.001286	0.001263	0.005465	0.001073	0.012732	0.00254	0.00079	0.001784	0.002804	0.001439	0.001018	0.003857	0.001186	0.002643	0.001301	0.001973	0.001125	0.001997	0.003301	0.001383	0.002205	0.001135	0.001865	0.001619	0.003786	0.001538	0.001205
Cytidine diphosphate (CDP)	0.004346	0.001365	0.006833	0.003664	0.002752	0.003344	0.001402	0.002109	0.002214	0.0033	0.009351	0.001179	0.003378	0.004638	0.007151	0.004849	0.002336	0.003059	0.004774	0.002756	0.005135	0.001449	0.00401	0.001405	0.002214	0.002858	0.00196	0.003125	0.004551	0.002713	0.001974	0.001808	0.002876	0.003303	0.006646	0.002362	0.003888	0.00598	0.004212	0.004218
GMP (guanosine monophosphate)	0.002098	0.000738	0.001096	0.000428	0.000542	0.000848	0.000625	0.000774	0.000474	0.00052	0.000459	0.001159	0.002033	0.000629	0.000312	0.002474	0.000682	0.002734	0.000369	0.000236	0.000458	0.001984	0.000569	0.000764	0.00135	0.000382	0.000628	0.000497	0.000732	0.000575	0.000924	0.001713	0.000649	0.000816	0.000652	0.000369	0.000298	0.000519	0.00058	0.000552
AMP	0.009127	0.002791	0.021516	0.001362	0.001012	0.003154	0.004886	0.012153	0.0013	0.002149	0.002182	0.00838	0.029693	0.002156	0.001408	0.010066	0.001149	0.028975	0.002531	0.000803	0.002973	0.024688	0.001545	0.003896	0.008214	0.001038	0.007587	0.001812	0.00261	0.002259	0.004456	0.017508	0.002134	0.006125	0.001628	0.001976	0.001375	0.005588	0.001645	0.002108
D-Glucose 1,6-bisphosphate	0.001959	0.000556	0.029866	0.000488	0.000199	0.002203	0.002255	0.002676	0.000695	0.000988	0.00062	0.0022	0.009466	0.000777	0.000514	0.006054	0.000598	0.017721	0.004532	0.00028	0.000832	0.006809	0.000692	0.001626	0.002764	0.000524	0.003724	0.000507	0.000959	0.000787	0.001538	0.005172	0.000646	0.001149	0.000793	0.000998	0.000364	0.005015	0.00063	0.000949
dAMP_Deoxyadenosine monophosphate	0.019126	0.008315	0.011241	0.008678	0.00746	0.005209	0.004662	0.005957	0.003572	0.00847	0.009908	0.012239	0.004629	0.006645	0.008253	0.016969	0.003487	0.012676	0.010029	0.006311	0.011383	0.012456	0.003969	0.010631	0.003764	0.004001	0.014246	0.009221	0.003935	0.004271	0.004091	0.011233	0.015014	0.0043	0.007353	0.003219	0.00994	0.008177	0.003499	0.015014
cAMP	0.000098	0	0.001541	0.000535	0.000943	0.000026	0.000285	0.000089	0.001389	0.000355	0.000566	0.000311	0.002376	0.001915	0.0002	0.000018	0.002545	0.000036	0.000253	0.000063	0.002047	0.00004	0.002052	0.000606	0.000859	0.000023	0.001558	0.000143	0.001268	0.000216	0.000621	0.000162	0.000124	0.000151	0.000448	0.000062	0.00268	0.000865	0.000119	0.003173
UMP	0.006807	0.000562	0.000886	0.000395	0.000538	0.002915	0.000799	0.003856	0.001265	0.006092	0.000814	0.00169	0.001887	0.00632	0.000493	0.038909	0.002395	0.014581	0.000581	0.000362	0.000648	0.003321	0.000914	0.000723	0.003492	0.007228	0.001038	0.000897	0.001542	0.000747	0.000682	0.001394	0.001119	0.002721	0.000327	0.002213	0.000577	0.000376	0.002135	0.003808
dTMP	0.000996	0.000291	0.000389	0.000291	0.000348	0.000659	0.000209	0.000971	0.000845	0.000662	0.000359	0.000764	0.000477	0.001017	0.000478	0.002272	0.000743	0.000694	0.001201	0.000227	0.000628	0.000651	0.000781	0.000459	0.000537	0.000687	0.000225	0.000423	0.000721	0.000315	0.000354	0.000261	0.001809	0.000495	0.000186	0.000355	0.000467	0.000385	0.000399	0.001138
Mevalonate pyrophosphate (Mevalonate-5PP)	0.008322	0.003373	0.00627	0.003981	0.004845	0.009805	0.005102	0.006636	0.006974	0.00909	0.008144	0.004805	0.007427	0.008649	0.006091	0.010205	0.006496	0.005833	0.005026	0.00381	0.00619	0.005195	0.008576	0.004654	0.008069	0.007044	0.005648	0.006903	0.009332	0.006573	0.006645	0.004548	0.008638	0.007658	0.006366	0.009001	0.007088	0.006574	0.010069	0.005884
GSH, Glutathione	0.004388	0.015437	0.013761	0.004176	0.007185	0.010107	0.019919	0.007597	0.013885	0.010368	0.005686	0.005546	0.017525	0.011358	0.004748	0.003762	0.006092	0.003467	0.008817	0.004821	0.007835	0.006772	0.013113	0.009734	0.009566	0.004237	0.011695	0.004733	0.010659	0.019311	0.009607	0.009366	0.010107	0.011578	0.006872	0.008132	0.005078	0.00933	0.013171	0.007647
dCMP	0.006965	0.004327	0.114723	0.090156	0.075334	0.004106	0.003919	0.011161	0.04612	0.053297	0.056173	0.013149	0.044376	0.106078	0.09377	0.015769	0.034625	0.012696	0.048703	0.030277	0.103516	0.01701	0.009471	0.005755	0.023026	0.016851	0.036844	0.027552	0.005001	0.00742	0.012661	0.00722	0.006646	0.003912	0.006851	0.031893	0.084701	0.090583	0.062345	0.020247
Inosine	0.053444	0.027952	2.097113	1.733028	1.283269	0.028963	0.026646	0.13866	0.928897	0.980576	1.014715	0.22898	0.88022	2.095429	1.939232	0.304038	0.607058	0.124627	0.902617	0.587559	1.91446	0.279685	0.114872	0.07369	0.41337	0.295296	0.618565	0.473296	0.048255	0.101938	0.214236	0.1204	0.071003	0.033858	0.094328	0.541338	1.600395	1.667926	1.17147	0.290236
Adenosine	0.001151	0.000138	0.000416	0.000443	0.000986	0.002531	0.000971	0.001282	0.000095	0.000475	0.001943	0.001659	0.002224	0.001576	0.001784	0.004192	0.001153	0.00064	0.001957	0.000242	0.000175	0.003009	0.000222	0.000118	0.002169	0.000063	0.000205	0.000213	0.000678	0.001182	0.000527	0.001783	0.000069	0.00205	0.000095	0.000615	0.001111	0.000267	0.001382	0.000081
Thiamine cation	0.000737	0.001149	0.003468	0.001778	0.003067	0.002338	0.001156	0.001391	0.001422	0.001578	0.003997	0.000966	0.001348	0.001712	0.004509	0.000863	0.001253	0.00084	0.004311	0.002835	0.005325	0.001037	0.001964	0.002506	0.001475	0.001251	0.001983	0.002708	0.00155	0.000668	0.001095	0.002819	0.001751	0.001819	0.003992	0.001272	0.002915	0.002197	0.000901	0.001427
Dihydroxymandelate iso_	0.000613	0.000637	0.003414	0.001284	0.00086	0.001883	0.000694	0.001727	0.001158	0.00145	0.000811	0.000331	0.003726	0.003578	0.001093	0.001017	0.001856	0.000605	0.002585	0.001313	0.001251	0.000556	0.001477	0.000963	0.001227	0.000636	0.000432	0.000453	0.001663	0.000632	0.001401	0.001003	0.001119	0.002255	0.001732	0.001995	0.000488	0.001289	0.001854	0.000747
Methoxy-4-hydroxyphenylglycolaldehyde I	0.040702	0.033933	0.174888	0.089991	0.094214	0.071892	0.052998	0.060925	0.059402	0.074213	0.136448	0.025547	0.105585	0.111307	0.087945	0.045195	0.06524	0.02981	0.138339	0.076431	0.135281	0.03616	0.087578	0.092578	0.082447	0.066901	0.094716	0.08441	0.089615	0.043424	0.063818	0.099012	0.073848	0.085694	0.130246	0.07767	0.109407	0.11683	0.086562	0.084813
L-Phenylalanine	0.123786	0.051838	0.22859	0.141165	0.052486	0.103426	0.059923	0.086375	0.081263	0.106222	0.180448	0.033395	0.176481	0.23903	0.228373	0.176816	0.127224	0.076791	0.166364	0.091585	0.145	0.048623	0.123625	0.052753	0.096355	0.07846	0.067233	0.043378	0.122722	0.057086	0.062162	0.063726	0.049911	0.142411	0.106626	0.136361	0.065396	0.168004	0.158829	0.091918
HNE, Hydroxynonenal	0.000845	0.000546	0.001522	0.001247	0.001151	0.001536	0.00119	0.000823	0.00123	0.00092	0.002189	0.000603	0.001145	0.001123	0.001374	0.001083	0.001541	0.000551	0.000997	0.001316	0.001073	0.001126	0.001797	0.001471	0.001271	0.001019	0.001208	0.001163	0.001149	0.000676	0.001007	0.001703	0.000655	0.001443	0.001983	0.001221	0.000885	0.001797	0.001094	0.000768
y-Glu-Cys iso	0.000533	0.000455	0.001075	0.000809	0.000401	0.000138	0.000515	0.000471	0.000468	0.0003	0.001244	0.000392	0.000838	0.000392	0.000937	0.000495	0.000537	0.00024	0.000804	0.000527	0.000869	0.000384	0.000292	0.000556	0.000333	0.000089	0.000435	0.000261	0.0004	0.000358	0.000304	0.000337	0.000219	0.000312	0.000444	0.000318	0.000518	0.000539	0.00044	0.000187
Cytidine	0.028229	0.012136	0.036653	0.019685	0.022226	0.028352	0.014313	0.018918	0.023794	0.028578	0.037882	0.011574	0.028744	0.035112	0.038197	0.03928	0.028122	0.024168	0.032423	0.020943	0.030027	0.017802	0.031759	0.016258	0.023368	0.025305	0.026976	0.022408	0.028114	0.01786	0.018784	0.021339	0.028517	0.026218	0.029073	0.028695	0.028818	0.035527	0.043307	0.02026
Thymidine iso	0.005922	0.003645	0.004899	0.006451	0.008256	0.009129	0.005332	0.006542	0.008428	0.010575	0.009256	0.003906	0.009055	0.011924	0.00772	0.007617	0.004323	0.007936	0.0081	0.008939	0.01075	0.005481	0.011728	0.005058	0.006586	0.018324	0.00842	0.010317	0.009254	0.007543	0.007349	0.007033	0.011085	0.00874	0.008473	0.010159	0.005072	0.004072	0.008502	0.008014
N-Succinyl-L-glutamate 5-semialdehyde	0.082364	0.021879	0.05399	0.023252	0.025305	0.030222	0.015228	0.060629	0.044983	0.11242	0.048885	0.014791	0.051842	0.07668	0.02974	0.121816	0.052257	0.061017	0.042168	0.014777	0.05245	0.033449	0.049828	0.016738	0.030015	0.046073	0.02237	0.041613	0.040609	0.024552	0.025874	0.013699	0.028098	0.036346	0.01619	0.070753	0.051862	0.056152	0.071454	0.069945
D-Ribose 5-phosphate	0.012132	0.006986	0.07557	0.011515	0.013365	0.007618	0.011951	0.01629	0.014842	0.0206	0.014137	0.015873	0.052013	0.018556	0.021906	0.019111	0.022226	0.032866	0.026855	0.004713	0.034266	0.028004	0.018853	0.01147	0.030531	0.013163	0.020246	0.001274	0.010736	0.010607	0.0173	0.010967	0.013338	0.007096	0.014971	0.032653	0.01584	0.041726	0.023551	0.018133
Deoxyuridine	0.015887	0.01127	0.021083	0.010892	0.012805	0.020593	0.012339	0.015877	0.013117	0.018243	0.026657	0.009136	0.017357	0.02094	0.02792	0.019698	0.016371	0.012886	0.019872	0.013716	0.017149	0.00999	0.018286	0.012095	0.018812	0.01358	0.016041	0.014291	0.019337	0.015988	0.01243	0.014012	0.018624	0.017436	0.022358	0.015991	0.015122	0.017957	0.025061	0.014453
Pantothenate	0.110997	0.057976	0.31296	0.131796	0.114776	0.105599	0.069535	0.100838	0.084622	0.14891	0.329836	0.038724	0.17844	0.227482	0.176221	0.138613	0.116483	0.065158	0.234595	0.11454	0.24713	0.05839	0.110424	0.130076	0.102258	0.100811	0.091855	0.082418	0.099858	0.076352	0.07464	0.080652	0.126034	0.117037	0.205731	0.101616	0.078454	0.213722	0.115913	0.097132
L-Acetylcarnitine	0.014338	0.006193	0.03456	0.026088	0.011627	0.009961	0.005651	0.013483	0.012712	0.023515	0.037668	0.003185	0.021687	0.021096	0.042882	0.016565	0.012227	0.008405	0.028804	0.015113	0.028354	0.006903	0.017167	0.011949	0.008138	0.011362	0.015339	0.017672	0.013559	0.005461	0.007726	0.015791	0.004392	0.015071	0.016567	0.019824	0.023547	0.028214	0.017308	0.025673
Citric acid	0.079713	0.117987	0.282762	0.226564	0.093328	0.205001	0.164759	0.10776	0.156671	0.14157	0.29743	0.078847	0.148929	0.140568	0.257822	0.092347	0.145124	0.083592	0.244665	0.189295	0.279108	0.119542	0.15726	0.130969	0.126005	0.124511	0.148464	0.118803	0.12249	0.18525	0.116888	0.144064	0.149148	0.119372	0.280122	0.13808	0.148905	0.203962	0.241977	0.143581
D-Glycerate 2-phosphate	0.001251	0.000772	0.021565	0.000685	0.00061	0.001689	0.001423	0.001638	0.001117	0.000608	0.000591	0.000871	0.005794	0.000756	0.00086	0.002259	0.000688	0.002908	0.0035	0.00066	0.001164	0.001984	0.00096	0.00092	0.002436	0.000723	0.001518	0.000495	0.001112	0.000645	0.001476	0.00424	0.000694	0.001466	0.001902	0.001296	0.000541	0.00484	0.000706	0.000794
Cystine	0.008968	0.003786	0.006976	0.004575	0.004869	0.011355	0.006569	0.007207	0.007949	0.008794	0.007696	0.005552	0.008026	0.009388	0.006662	0.011717	0.007761	0.006616	0.00562	0.004863	0.005705	0.005451	0.009325	0.004587	0.008434	0.008345	0.005183	0.006679	0.009474	0.007384	0.007269	0.004494	0.009507	0.008816	0.007272	0.009261	0.00645	0.007091	0.009096	0.005787
Citrulline	0.067477	0.036165	0.116831	0.074451	0.055374	0.085677	0.049709	0.057828	0.07341	0.077128	0.113798	0.036162	0.081213	0.095551	0.11293	0.088927	0.079809	0.071023	0.10411	0.058611	0.089916	0.045046	0.083583	0.050023	0.056145	0.068894	0.082168	0.060871	0.069113	0.046208	0.053362	0.065284	0.079934	0.076541	0.071442	0.084088	0.075988	0.102646	0.100818	0.054364
N-Acetylaspartate_NAA	0.004156	0.002805	0.004251	0.00203	0.001985	0.006276	0.003629	0.004277	0.002395	0.00702	0.007557	0.002623	0.007306	0.004068	0.005613	0.006939	0.002241	0.007305	0.005706	0.002681	0.005459	0.004461	0.006798	0.004552	0.003901	0.004591	0.003269	0.004688	0.005045	0.002515	0.003794	0.0038	0.006443	0.005035	0.004722	0.002731	0.002042	0.001327	0.002107	0.006225
L-Arginine	0.123601	0.085141	0.207535	0.149826	0.117014	0.216958	0.097874	0.114803	0.146539	0.177732	0.221537	0.063842	0.143492	0.183073	0.266966	0.208713	0.247905	0.112944	0.276375	0.170125	0.241663	0.08988	0.14777	0.083325	0.106011	0.135412	0.145014	0.10212	0.116068	0.108678	0.09387	0.131612	0.135526	0.151843	0.17145	0.282486	0.183134	0.284813	0.288111	0.230758
N2-Acetyl-L-ornithine	0.007843	0.003205	0.00332	0.00073	0.001205	0.001071	0.000973	0.001171	0.000967	0.0016	0.002522	0.001147	0.002778	0.001373	0.003133	0.00597	0.001606	0.001882	0.000833	0.001007	0.010322	0.001548	0.009219	0.001344	0.001423	0.000976	0.000975	0.001109	0.000867	0.000488	0.001836	0.00254	0.002611	0.002362	0.002777	0.001371	0.001561	0.002625	0.002111	0.000969
L-Histidine	0.183373	0.208156	0.533644	0.308076	0.352023	0.350247	0.260043	0.283846	0.323377	0.373253	0.486751	0.123533	0.356532	0.470575	0.555586	0.223861	0.44982	0.197505	0.483045	0.276081	0.467547	0.183102	0.280463	0.360069	0.236708	0.212598	0.388535	0.293584	0.228198	0.240259	0.221639	0.451687	0.257837	0.265077	0.412595	0.386606	0.365314	0.563478	0.52764	0.372741
Guanine	0.007739	0.003715	0.012538	0.007988	0.003942	0.005328	0.003428	0.008186	0.007149	0.010312	0.01229	0.002148	0.009986	0.01136	0.012256	0.009702	0.006407	0.00648	0.009573	0.006205	0.008705	0.003992	0.009427	0.004047	0.006822	0.006083	0.004874	0.004133	0.008794	0.004813	0.004918	0.002961	0.004313	0.009217	0.006826	0.009521	0.006493	0.008441	0.010263	0.006677
Mevalonate	0.008849	0.003908	0.014171	0.007695	0.009985	0.014201	0.011878	0.005985	0.009025	0.006421	0.014323	0.006544	0.007542	0.009115	0.01096	0.010077	0.008219	0.00827	0.008316	0.007865	0.010327	0.00944	0.010487	0.011253	0.015019	0.009483	0.015598	0.012402	0.010965	0.010637	0.008505	0.016647	0.017002	0.008457	0.015594	0.007006	0.007297	0.009148	0.012056	0.007406
2-Hydroxyglutaric acid	0.014339	0.003882	0.019603	0.009462	0.003768	0.026981	0.007661	0.013456	0.016444	0.020117	0.024332	0.006177	0.018476	0.0175	0.017823	0.027425	0.012735	0.016488	0.015813	0.007002	0.017207	0.012354	0.013776	0.005436	0.026092	0.015224	0.005899	0.003615	0.015131	0.011549	0.01045	0.014042	0.016715	0.011739	0.024418	0.014023	0.008761	0.003702	0.018886	0.014443
L-Glutamate	0.035177	0.015436	0.058024	0.015431	0.00613	0.035964	0.022021	0.032663	0.024705	0.00672	0.027831	0.015353	0.06178	0.030731	0.016391	0.084563	0.050213	0.053069	0.043941	0.01594	0.046088	0.045679	0.058527	0.026859	0.032304	0.040215	0.015306	0.035092	0.035186	0.020635	0.038092	0.034735	0.047602	0.03757	0.029691	0.077723	0.019021	0.073657	0.041907	0.061364
L-Ornithine_iso	0.013026	0.007738	0.022225	0.012705	0.00886	0.0153	0.010263	0.010577	0.014496	0.014216	0.019551	0.006432	0.017209	0.018675	0.021523	0.01678	0.014928	0.012892	0.019063	0.010127	0.016201	0.008871	0.015362	0.009276	0.010202	0.011982	0.013975	0.009867	0.013522	0.009315	0.009917	0.011843	0.014119	0.014032	0.013412	0.015901	0.013989	0.018912	0.018655	0.011374
L-Lysine	0.356688	0.206888	0.974117	0.480701	0.330492	0.416136	0.264118	0.362382	0.377527	0.656191	0.562992	0.156647	0.462058	0.567659	0.995203	0.508101	0.335392	0.30516	1.101904	0.486261	0.862558	0.289505	0.38232	0.248911	0.236996	0.360751	0.516198	0.320005	0.308679	0.263185	0.256593	0.377389	0.363543	0.33906	0.555745	0.584499	0.542177	0.908267	0.676028	0.685244
L-Glutamine	0.68768	0.302044	1.023356	0.525183	0.473507	1.049647	0.497474	0.654447	0.543566	0.793895	1.149839	0.373528	0.830879	0.833659	1.076644	1.038809	0.837573	0.587924	0.819483	0.537285	0.771005	0.435551	0.751429	0.528117	0.880359	0.539491	0.770091	0.557014	0.65812	0.537036	0.490022	0.667836	0.629363	0.659989	0.89478	0.708523	0.637653	0.665181	0.907909	0.733192
Hypoxanthine	0.028921	0.014503	0.70878	0.043409	0.105038	0.018492	0.013824	0.068627	0.136814	0.221905	0.040306	0.087694	0.393812	0.180932	0.167405	0.063455	0.090491	0.112687	0.093434	0.0237	0.099316	0.207799	0.021916	0.018793	0.113559	0.043023	0.199059	0.046043	0.016268	0.025816	0.03746	0.049508	0.008236	0.014813	0.021934	0.081584	0.19477	0.35959	0.032632	0.156771
2-Deoxy-D-Ribose	0.008313	0.004971	0.016807	0.010184	0.00873	0.010912	0.009765	0.007227	0.008666	0.008483	0.01539	0.005065	0.009965	0.010693	0.013886	0.007853	0.00639	0.005132	0.010863	0.009789	0.01089	0.005647	0.010859	0.00694	0.011421	0.008035	0.00906	0.008771	0.010624	0.006782	0.007155	0.010122	0.010378	0.011488	0.012442	0.007676	0.008378	0.010389	0.011809	0.005286
Malate	0.031806	0.011336	0.336504	0.109231	0.010732	0.12322	0.018681	0.077245	0.112652	0.172355	0.261199	0.015081	0.162733	0.139276	0.380065	0.11078	0.07928	0.017601	0.28351	0.046052	0.177884	0.05676	0.079369	0.014611	0.121009	0.071276	0.032156	0.013286	0.106495	0.029811	0.062093	0.082725	0.041724	0.103837	0.23796	0.101009	0.093753	0.025565	0.203227	0.117207
L-Aspartate	0.012894	0.008137	0.018126	0.008534	0.007633	0.020161	0.009945	0.013313	0.014957	0.023761	0.015882	0.007098	0.019455	0.012098	0.012102	0.021505	0.019876	0.015184	0.018764	0.009099	0.018587	0.017107	0.018825	0.010941	0.013176	0.015392	0.011825	0.014519	0.015544	0.011099	0.012824	0.014839	0.01532	0.016205	0.012935	0.026868	0.014414	0.01782	0.017374	0.0197
L-Ornithine	0.049372	0.03099	0.104135	0.047674	0.030604	0.04572	0.034501	0.043211	0.0433	0.077604	0.069366	0.02048	0.060879	0.08635	0.10485	0.072251	0.041726	0.037728	0.120368	0.049574	0.081797	0.030207	0.041334	0.027373	0.026918	0.033498	0.036416	0.02139	0.03302	0.030838	0.02289	0.043422	0.033879	0.054922	0.053455	0.06492	0.058816	0.078098	0.069313	0.070653
L-Asparagine	0.047712	0.023415	0.095444	0.050683	0.029169	0.048219	0.024256	0.040037	0.042929	0.054804	0.072439	0.017012	0.056092	0.062497	0.067205	0.067604	0.051594	0.047606	0.085221	0.037449	0.058357	0.021082	0.039054	0.035406	0.037056	0.035259	0.052445	0.029285	0.03498	0.032241	0.026774	0.03298	0.037533	0.03587	0.053999	0.062706	0.058835	0.055498	0.061545	0.05845
Creatine	0.071144	0.038316	0.105409	0.070274	0.044902	0.05249	0.035011	0.048743	0.04359	0.074295	0.11565	0.023903	0.086915	0.072932	0.114792	0.06891	0.055639	0.050646	0.081808	0.034915	0.091047	0.033062	0.093968	0.037102	0.036867	0.042368	0.03675	0.051697	0.075593	0.041489	0.037104	0.044639	0.043926	0.081988	0.087239	0.047003	0.06616	0.077166	0.064016	0.08137
Taurine	0.31036	0.153092	0.613815	0.285745	0.289676	0.74815	0.351679	0.450877	0.278315	0.769318	0.633695	0.193393	0.950892	0.488305	0.518703	0.518147	0.430621	0.376013	0.62302	0.310596	0.551331	0.372208	0.953826	0.356336	0.404788	0.576696	0.377287	0.383651	0.706579	0.3346	0.476773	0.4522	0.523464	0.618211	0.639087	0.375692	0.215352	0.447186	0.502506	0.788377
Succinate	0.09369	0.104091	0.214081	0.155953	0.093968	0.291987	0.200381	0.210437	0.222977	0.353651	0.183372	0.046281	0.30018	0.255281	0.267186	0.146165	0.259655	0.184852	0.211052	0.143704	0.180904	0.084083	0.261103	0.119398	0.291342	0.201717	0.13824	0.055038	0.277349	0.179813	0.226515	0.148429	0.195394	0.238908	0.228164	0.305136	0.070907	0.178925	0.303454	0.339698
Fumarate	0.005882	0.000655	0.016578	0.004903	0.000054	0.009898	0.001199	0.008429	0.008161	0.018085	0.015639	0.001608	0.009651	0.012315	0.018196	0.048757	0.004803	0.004085	0.012608	0.001252	0.008518	0.006259	0.005202	0	0.012617	0.007655	0.000874	0.000493	0.009719	0.003659	0.004073	0.004142	0.005811	0.008943	0.011388	0.007079	0.004808	0	0.016197	0.012109
Uracil	0.025277	0.016433	0.045987	0.025128	0.025223	0.033703	0.019032	0.023052	0.020892	0.031992	0.037649	0.018245	0.048896	0.019875	0.028104	0.026649	0.020929	0.027177	0.034187	0.025028	0.057941	0.048687	0.059578	0.028474	0.032036	0.058625	0.032262	0.042583	0.028162	0.002509	0.038646	0.03753	0.040723	0.027125	0.032316	0.040633	0.022829	0.029719	0.027164	0.05829
Hypotaurine iso	0.00395	0.002629	0.007389	0.002029	0.002164	0.004773	0.001837	0.003517	0.002096	0.005821	0.005158	0.001756	0.007611	0.003377	0.002834	0.004053	0.001154	0.003999	0.004714	0.001735	0.004553	0.003881	0.007738	0.003256	0.00308	0.004413	0.005258	0.006393	0.004029	0.002376	0.004884	0.005036	0.005358	0.004172	0.004359	0.003669	0.002652	0.006506	0.004236	0.006221
GABA_y-Aminobutryic acid	0.003169	0.001415	0.004085	0.001839	0.002035	0.004553	0.002339	0.002379	0.002538	0.00325	0.002746	0.00137	0.003218	0.002723	0.003278	0.004008	0.001803	0.003156	0.00327	0.002509	0.002542	0.002282	0.003856	0.00164	0.003169	0.00277	0.003057	0.001656	0.003025	0.002773	0.003007	0.002363	0.00368	0.002673	0.003953	0.00282	0.002456	0.003085	0.002773	0.002965
Lactate	7.443684	2.805552	19.916828	12.035998	11.197167	15.745643	5.860829	10.453368	9.979566	15.504478	21.911775	4.208288	16.061562	13.660118	25.074344	13.473069	11.906994	5.333599	18.442648	13.387737	20.599002	7.152909	17.532737	12.186016	11.01011	12.586454	15.288107	12.037305	17.901319	7.193838	10.854022	13.590856	9.545764	15.19706	22.363464	18.225157	15.993081	20.393911	16.179265	12.937449
Pyruvate	0.930295	0.169808	0.312842	0.279569	0.334673	0.675219	0.174749	0.357335	0.354901	0.737771	0.42764	0.478747	0.282423	0.581934	0.276616	1.677973	0.487002	0.639188	0.410074	0.280141	0.404604	0.55475	0.482775	0.275736	0.386655	0.68317	0.324563	0.337265	0.443734	0.273502	0.359617	0.162592	1.564084	0.449261	0.369299	0.625713	0.602479	0.28561	0.458438	0.818352
6-Phosphogluconic acid	0.000636	0.000419	0.004425	0.000264	0.000207	0.000975	0.000448	0.000695	0.000526	0.000594	0.000447	0.000651	0.002087	0.000595	0.000455	0.000841	0.000361	0.001465	0.000969	0.000089	0.000562	0.001273	0.000631	0.000583	0.000898	0.000383	0.000743	0.000293	0.000579	0.000401	0.000643	0.001931	0.000673	0.000687	0.000535	0.000584	0.000358	0.001338	0.000449	0.000679
Cysteine iso	0.005192	0.091304	0.068564	0.027718	0.066168	0.054903	0.098365	0.031517	0.077694	0.04559	0.034259	0.010102	0.096703	0.071757	0.034839	0.00403	0.026918	0.003085	0.060432	0.038687	0.042095	0.013888	0.06392	0.077757	0.05096	0.017493	0.091496	0.029052	0.062651	0.082665	0.050321	0.066385	0.025369	0.059034	0.045511	0.044956	0.039434	0.075254	0.086338	0.029724
D-Sedoheptulose 7-phosphate	0.001215	0.000367	0.003715	0.000218	0.000328	0.001063	0.000608	0.000724	0.000433	0.000974	0.000953	0.001112	0.002631	0.000594	0.000755	0.002562	0.000804	0.00244	0.001064	0.000231	0.001219	0.001726	0.001019	0.000938	0.001086	0.000794	0.000746	0.000364	0.000604	0.000324	0.00076	0.001154	0.000874	0.000723	0.000727	0.001375	0.00046	0.001507	0.000551	0.001236
DHAP_Dihydroacetone phosphate	0.006439	0.00369	0.00985	0.008418	0.007566	0.019869	0.019251	0.026748	0.01711	0.03364	0.015945	0.011875	0.033086	0.032167	0.029077	0.013914	0.013861	0.015468	0.019369	0.00769	0.00812	0.006646	0.010447	0.006034	0.011415	0.0272	0.023415	0.026604	0.021685	0.006033	0.038545	0.013895	0.01621	0.021783	0.030141	0.020226	0.017458	0.018222	0.016194	0.010263
1,3-Bisphosphoglyceric acid	0.003791	0.002804	0.029322	0.000854	0.000222	0.019896	0.010183	0.004195	0.001203	0.000685	0.000213	0.005455	0.027302	0.000906	0.000314	0.005447	0.000611	0.060039	0.002247	0.000189	0.000231	0.012915	0.00159	0.001906	0.00502	0.000632	0.002761	0.000213	0.002286	0.001261	0.00308	0.01689	0.000553	0.002096	0.001687	0.006033	0.000221	0.000711	0.000058	0.000707
Guanosine II	0.007205	0.002913	0.004149	0.004608	0.002857	0.004219	0.003267	0.00396	0.006533	0.005547	0.004905	0.003532	0.005035	0.01092	0.005031	0.008385	0.005491	0.005494	0.003284	0.002096	0.004121	0.004144	0.004684	0.002034	0.004903	0.004423	0.002474	0.003587	0.003921	0.00366	0.004368	0.001777	0.006266	0.004453	0.001848	0.00508	0.004069	0.004008	0.006924	0.003804
D-Fructose 1,6-bisphosphate	0.001254	0.000846	0.003613	0.001815	0.001391	0.002531	0.001064	0.001627	0.001741	0.001122	0.00382	0.000591	0.002856	0.002117	0.002794	0.001463	0.001813	0.000912	0.002177	0.001493	0.002879	0.000946	0.001806	0.00116	0.001706	0.001463	0.001942	0.001859	0.001024	0.001036	0.001381	0.00208	0.000986	0.001971	0.002734	0.001841	0.00187	0.002826	0.00326	0.001018
9-O-Acetylneuraminic acid	0.011102	0.009333	0.020961	0.020725	0.008033	0.026647	0.012856	0.027343	0.026779	0.019511	0.026415	0.007907	0.025184	0.028835	0.028352	0.047437	0.124838	0.013493	0.015065	0.018833	0.016522	0.009391	0.026394	0.010612	0.026961	0.024032	0.010027	0.005644	0.022848	0.014499	0.016487	0.015415	0.007466	0.02528	0.017016	0.036624	0.005267	0.030794	0.031405	0.010487
D-Arabinose 5-phosphate	0.014612	0.007991	0.078779	0.012489	0.014425	0.009619	0.013546	0.01895	0.016227	0.023301	0.01527	0.016785	0.057407	0.020588	0.023302	0.023184	0.02587	0.036747	0.028544	0.005148	0.035794	0.031306	0.021221	0.012954	0.033882	0.015243	0.02181	0.001526	0.011889	0.012276	0.019015	0.011825	0.014831	0.008177	0.016146	0.036705	0.017138	0.044681	0.027523	0.019652
D-4-Hydroxy-2-oxoglutarate	0.012446	0.009003	0.025495	0.009607	0.014334	0.035814	0.017487	0.021066	0.011153	0.024994	0.029939	0.003617	0.063181	0.026316	0.017758	0.021673	0.028479	0.001751	0.021695	0.021146	0.025875	0.014	0.02748	0.021298	0.016249	0.02297	0.032651	0.098892	0.039861	0.011748	0.023831	0.095146	0.013435	0.063041	0.032549	0.041611	0.028169	0.03059	0.025077	0.024339
Pyruvate_	0.932822	0.171374	0.316269	0.283066	0.335873	0.676735	0.175797	0.357615	0.356561	0.739455	0.433942	0.480369	0.2833	0.5831	0.278741	1.67283	0.486737	0.642141	0.414222	0.281837	0.410608	0.556614	0.483927	0.277309	0.387671	0.684876	0.325837	0.339266	0.445339	0.274762	0.36021	0.164628	1.573369	0.451254	0.372537	0.627481	0.604555	0.287102	0.458978	0.82067
D-Glucose	5.094556	3.081854	6.632212	5.010945	4.282812	6.173691	3.338531	6.401402	5.283885	5.621873	10.613483	2.508242	5.39945	7.683549	8.817508	5.469515	3.947394	3.892688	5.461157	5.724764	4.553853	3.234585	6.7412	3.938992	6.434219	4.47444	4.585177	4.400538	7.93519	4.840452	4.488367	3.359657	4.485801	7.123442	6.93182	4.335657	4.126919	5.230034	7.7463	3.076089
Gly_Glycine	0.047272	0.020891	0.079953	0.034609	0.032807	0.034799	0.020101	0.046439	0.039521	0.070467	0.050024	0.015454	0.049161	0.055844	0.045683	0.076345	0.065145	0.050478	0.064016	0.02824	0.054254	0.024933	0.044297	0.0255	0.03659	0.037008	0.033885	0.035257	0.035241	0.025641	0.027791	0.024305	0.030821	0.040947	0.032806	0.059008	0.05138	0.059061	0.067363	0.054472
Homocysteine	0.005528	0.003528	0.003443	0.002753	0.002461	0.00513	0.003638	0.003585	0.004615	0.003873	0.003086	0.002595	0.004897	0.00437	0.00194	0.006387	0.004387	0.004978	0.002549	0.002478	0.002615	0.003048	0.004775	0.002126	0.005452	0.003209	0.001976	0.001959	0.004713	0.00396	0.004332	0.002025	0.005868	0.004034	0.003538	0.003905	0.001897	0.002	0.004611	0.003101
Methionine	0.118889	0.048132	0.196797	0.110322	0.042979	0.054158	0.030846	0.101316	0.083889	0.157674	0.139309	0.019965	0.169727	0.186142	0.145128	0.153022	0.083818	0.103239	0.151977	0.06467	0.12047	0.048105	0.114983	0.029194	0.053847	0.070672	0.040759	0.041186	0.083286	0.049107	0.048918	0.026524	0.043271	0.114497	0.058535	0.171838	0.097325	0.148465	0.15164	0.125333
N-Acetylcysteine (NAC) main	0.172442	0.121511	0.067161	0.058785	0.057495	0.114028	0.121268	0.1043	0.105032	0.085709	0.053213	0.145347	0.087746	0.11823	0.044564	0.181633	0.091131	0.150389	0.039591	0.031643	0.05733	0.097838	0.101041	0.098275	0.111918	0.095641	0.075762	0.060713	0.096256	0.080621	0.10783	0.081538	0.07609	0.089181	0.044075	0.075847	0.039962	0.045453	0.076811	0.074157
Oxaloacetate-CO2,87	0.048153	0.030084	0.07834	0.057412	0.043216	0.05967	0.034623	0.053825	0.048824	0.053948	0.108882	0.026423	0.048438	0.06795	0.082682	0.050546	0.040331	0.035034	0.065141	0.05515	0.067227	0.031934	0.061965	0.041668	0.05607	0.042684	0.047077	0.044347	0.068324	0.045886	0.045325	0.036883	0.048607	0.06342	0.071677	0.048807	0.047861	0.054889	0.072214	0.034541
N-acetylglucosamine.HCl, order 1x more	0.013832	0.01134	0.030151	0.014054	0.014951	0.024727	0.015086	0.020999	0.019176	0.021216	0.02389	0.004413	0.039449	0.030988	0.019417	0.016925	0.018475	0.017872	0.023782	0.014656	0.028806	0.012971	0.028273	0.020848	0.030411	0.021952	0.025141	0.025854	0.022428	0.013276	0.020384	0.039112	0.027934	0.028994	0.025245	0.022663	0.008848	0.022186	0.025001	0.02466
Phosphenopyruvate (PEP), NIB	0.001736	0.000347	0.016411	0.000307	0.000199	0.002037	0.000512	0.001812	0.000535	0.001039	0.001129	0.001028	0.008529	0.000812	0.001002	0.004403	0.000999	0.00638	0.001898	0.00014	0.002049	0.003865	0.000534	0.000464	0.003142	0.000876	0.000673	0.000012	0.000785	0.000327	0.001161	0.002034	0.000182	0.001252	0.000279	0.00167	0.000243	0.001993	0.00063	0.001227
L-Serine	0.18337	0.094247	0.313009	0.153264	0.137014	0.168556	0.089916	0.181149	0.173819	0.235213	0.202591	0.076585	0.189	0.191069	0.222558	0.300378	0.282791	0.232204	0.260645	0.152001	0.213541	0.109429	0.144531	0.152498	0.173578	0.14913	0.199152	0.144249	0.139114	0.107992	0.128368	0.136029	0.135007	0.132814	0.164893	0.268804	0.235594	0.288608	0.285582	0.238528
N-Acetylcysteine (NAC) main_iso	0.437207	0.384	0.344507	0.265808	0.39022	0.33678	0.297616	0.308709	0.268194	0.33946	0.425338	0.35401	0.248941	0.352221	0.307148	0.385223	0.257523	0.376423	0.295706	0.253078	0.339671	0.298128	0.287765	0.451896	0.286833	0.248342	0.517912	0.449182	0.268171	0.23715	0.266742	0.442025	0.417536	0.27991	0.273244	0.24771	0.41744	0.333946	0.246971	0.333605
TMP_Thymidine monophosphate iso	0.000938	0.000235	0.000374	0.000291	0.000303	0.000609	0.000157	0.000955	0.000779	0.000544	0.000328	0.000741	0.000446	0.000921	0.000394	0.001991	0.000416	0.000762	0.001143	0.000227	0.000599	0.000596	0.00047	0.000439	0.000397	0.000611	0.000198	0.000379	0.000545	0.000288	0.000324	0.00023	0.00162	0.000425	0.000165	0.000294	0.000425	0.000371	0.000373	0.001134
L-Valine	0.038757	0.013429	0.045019	0.023697	0.011457	0.0251	0.01241	0.026118	0.022625	0.041409	0.032046	0.008729	0.049649	0.036438	0.04424	0.052229	0.026397	0.024457	0.03377	0.016686	0.029329	0.013839	0.030959	0.009825	0.018797	0.020669	0.012988	0.010461	0.024857	0.013011	0.017642	0.013078	0.013302	0.029673	0.016654	0.048205	0.018479	0.031089	0.041542	0.02898
3-Phosphoglycerate (PGA)--2-PGA	0.001325	0.000933	0.022037	0.000741	0.000617	0.002021	0.00151	0.001726	0.001212	0.000709	0.000689	0.000918	0.006162	0.000826	0.000898	0.002325	0.000748	0.003138	0.003664	0.0007	0.001219	0.002203	0.001088	0.001017	0.002608	0.000743	0.001597	0.000551	0.001261	0.000745	0.001632	0.004447	0.000733	0.001515	0.002001	0.001501	0.000566	0.005003	0.000762	0.000826
aKG_oxoglutarate	0.010158	0.017177	0.060139	0.086205	0.016542	0.048841	0.025039	0.030959	0.03216	0.063209	0.29504	0.00757	0.047924	0.057519	0.070527	0.020109	0.023581	0.010065	0.061962	0.093625	0.123139	0.009121	0.053368	0.021508	0.04535	0.045272	0.020163	0.012007	0.074049	0.031418	0.024295	0.01499	0.020789	0.022833	0.099257	0.022455	0.009942	0.032419	0.063638	0.019118
Betaine	0.038675	0.013251	0.044733	0.02362	0.011332	0.025029	0.012286	0.025912	0.022433	0.041346	0.031787	0.00862	0.049293	0.036026	0.043808	0.052192	0.02634	0.024296	0.033471	0.016432	0.029245	0.013672	0.030656	0.009783	0.018584	0.02064	0.012979	0.01036	0.024717	0.012882	0.01753	0.013025	0.01312	0.029457	0.016473	0.047749	0.01841	0.030948	0.041147	0.028938
N6,N6-Dimethyladenosine	0.001282	0.000098	0.00124	0.000606	0.000029	0.000157	0.000201	0.000584	0.000715	0.00128	0.001114	0.000201	0.000863	0.000104	0.000814	0.005387	0.00007	0.000654	0.00003	0.000444	0.000079	0.000612	0.000797	0.000089	0.000545	0.000109	0.000134	0.000056	0.000335	0.000329	0.000506	0.000289	0.000594	0.000129	0.000101	0.001068	0.000088	0.000657	0.001063	0.00029
dUMP_deoxyuridine monophosphate iso	0.001814	0.000196	0.002145	0.000748	0.002864	0.002392	0.000163	0.001726	0.001835	0.004733	0.003251	0.000402	0.003681	0.000302	0.003988	0.009857	0.002635	0.001512	0.005016	0.002475	0.003308	0.001604	0.003863	0.002799	0.000158	0.002666	0.006132	0.007514	0.004902	0.000154	0.001979	0.003276	0.000469	0.004132	0.004954	0.005553	0.011952	0.003823	0.003434	0.005466
Folate	0.000212	0.000073	0.00263	0.009323	0.000249	0.00018	0.000145	0.000362	0.000142	0.000279	0.000263	0.000117	0.000181	0.000357	0.000377	0.000408	0.000496	0.000348	0.000262	0.000183	0.000177	0.000279	0.000284	0.000324	0.000508	0.000195	0.00031	0.000238	0.00022	0.000167	0.000117	0.000171	0.000128	0.000188	0.000076	0.000488	0.000223	0.000084	0.000208	0.000362
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention time (min)
FAD, Flavin adenine dinucleotide	4.61
NADP cation	4.88
NADH	4.6
NAD cation	4.7
CMP-N-acetylneuraminate	4.95
GSSG, Glutathione oxidized	4.95
UDP-N-acetylglucosamine	4.69
UDP-D-galacturonate	4.93
UDP-glucose	4.75
ADP-D-ribose	4.58
cADP-ribose	4.7
UDP-D-Xylose	4.52
GDP, Guanosine diphosphate	4.51
IDP, Inosine diphosphate	4.45
ADP	4.5
Cytidine diphosphate (CDP)	4.48
GMP (guanosine monophosphate)	4.73
AMP	4.62
D-Glucose 1,6-bisphosphate	5
dAMP_Deoxyadenosine monophosphate	4.82
cAMP	4.47
UMP	4.77
dTMP	4.49
Mevalonate pyrophosphate (Mevalonate-5PP)	4.46
GSH, Glutathione	4.62
dCMP	3.7
Inosine	3.78
Adenosine	4.09
Thiamine cation	4.54
Dihydroxymandelate iso_	4.08
Methoxy-4-hydroxyphenylglycolaldehyde I	3.52
L-Phenylalanine	4.13
HNE, Hydroxynonenal	1.28
y-Glu-Cys iso	4.26
Cytidine	4.61
Thymidine iso	1.93
N-Succinyl-L-glutamate 5-semialdehyde	4.56
D-Ribose 5-phosphate	4.67
Deoxyuridine	4.58
Pantothenate	3.95
L-Acetylcarnitine	2.02
Citric acid	7.19
D-Glycerate 2-phosphate	4.78
Cystine	4.47
Citrulline	4.61
N-Acetylaspartate_NAA	4.56
L-Arginine	5.08
N2-Acetyl-L-ornithine	4.5
L-Histidine	5.12
Guanine	4.23
Mevalonate	3.95
2-Hydroxyglutaric acid	4.75
L-Glutamate	4.62
L-Ornithine_iso	4.61
L-Lysine	5.08
L-Glutamine	4.58
Hypoxanthine	2.74
2-Deoxy-D-Ribose	4.05
Malate	4.76
L-Aspartate	4.69
L-Ornithine	5.09
L-Asparagine	4.66
Creatine	4.49
Taurine	4.23
Succinate	4.1
Fumarate	4.67
Uracil	1.97
Hypotaurine iso	4.48
GABA_y-Aminobutryic acid	4.62
Lactate	3.99
Pyruvate	2.58
6-Phosphogluconic acid	4.9
Cysteine iso	5.2
D-Sedoheptulose 7-phosphate	4.75
DHAP_Dihydroacetone phosphate	1.16
1,3-Bisphosphoglyceric acid	5.27
Guanosine II	4.15
D-Fructose 1,6-bisphosphate	4.56
9-O-Acetylneuraminic acid	4.22
D-Arabinose 5-phosphate	4.67
D-4-Hydroxy-2-oxoglutarate	3.07
Pyruvate_	2.6
D-Glucose	4.25
Gly_Glycine	4.58
Homocysteine	4.09
Methionine	4.22
N-Acetylcysteine (NAC) main	3.92
Oxaloacetate-CO2,87	4.24
N-acetylglucosamine.HCl, order 1x more	4.1
Phosphenopyruvate (PEP), NIB	4.75
L-Serine	4.64
N-Acetylcysteine (NAC) main_iso	4.81
TMP_Thymidine monophosphate iso	4.49
L-Valine	4.24
3-Phosphoglycerate (PGA)--2-PGA	4.78
aKG_oxoglutarate	4.21
Betaine	4.24
N6,N6-Dimethyladenosine	4.47
dUMP_deoxyuridine monophosphate iso	4.01
Folate	4.58
METABOLITES_END
#END