#METABOLOMICS WORKBENCH boryana_ptrva_20210421_145045_mwtab.txt DATATRACK_ID:2583 STUDY_ID:ST001761 ANALYSIS_ID:AN002868 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	April 30, 2021, 5:45 pm
#PROJECT
PR:PROJECT_SUMMARY               	This study aimed to optimize the detection of several key redox-reactive
PR:PROJECT_SUMMARY               	metabolites from mammalian cells and tissues. We explored three different
PR:PROJECT_SUMMARY               	chromatographic methods and optimized sample preparation, extraction buffer and
PR:PROJECT_SUMMARY               	conditions as well as mass spectrometry detection parameters. The established
PR:PROJECT_SUMMARY               	method was tested and validated using biologically relevant ROS-inducing
PR:PROJECT_SUMMARY               	conditions. This study can be a valuable resource for the metabolomics
PR:PROJECT_SUMMARY               	community.
PR:INSTITUTE                     	Boston Childrens Hospital
PR:DEPARTMENT                    	Pathology
PR:LABORATORY                    	Naama Kanarek
PR:FIRST_NAME                    	Boryana
PR:ADDRESS                       	300 Longwood Av, Boston, MA, 2115, USA
PR:EMAIL                         	boryana.petrova@childrens.harvard.edu
PR:PHONE                         	6173557433
PR:PROJECT_TITLE                 	Redox metabolism measurement in mammalian cells and tissues by quantitative
PR:PROJECT_TITLE                 	LC/MS method (part III)
PR:LAST_NAME                     	Petrova
#STUDY
ST:STUDY_TITLE                   	Application of the redox metabolite detection method for mouse biofluids
ST:STUDY_SUMMARY                 	This study was aimed at optimizing redox metabolites detection from mammalian
ST:STUDY_SUMMARY                 	biofluids. Three different extraction conditions were compared, including
ST:STUDY_SUMMARY                 	derivatization of glutathione. This study was with mouse cerebrospinal fluid.
ST:INSTITUTE                     	Boston Children's Hospital, Harvard Medical School
ST:DEPARTMENT                    	Pathology
ST:LABORATORY                    	Naama Kanarek
ST:LAST_NAME                     	Petrova
ST:FIRST_NAME                    	Boryana
ST:ADDRESS                       	300 Longwood Av, Boston, MA, 2115, USA
ST:EMAIL                         	boryana.petrova@childrens.harvard.edu
ST:PHONE                         	6173557433
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	blank	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_blank_end; INTERNAL STANDARDS=-
SUBJECT_SAMPLE_FACTORS           	-	blank1	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_blank_start; INTERNAL STANDARDS=-
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer B_1	EXTRACTION BUFFER:buffer B	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP230; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer B_2	EXTRACTION BUFFER:buffer B	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP231; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer B_3	EXTRACTION BUFFER:buffer B	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP232; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer B_4	EXTRACTION BUFFER:buffer B	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP233; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer B_5	EXTRACTION BUFFER:buffer B	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP234; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer B_6	EXTRACTION BUFFER:buffer B	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP235; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_1	EXTRACTION BUFFER:buffer C	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP236; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_2	EXTRACTION BUFFER:buffer C	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP237; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_3	EXTRACTION BUFFER:buffer C	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP238; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_4	EXTRACTION BUFFER:buffer C	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP239; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_5	EXTRACTION BUFFER:buffer C	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP240; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_6	EXTRACTION BUFFER:buffer C	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP241; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_Ell_1	EXTRACTION BUFFER:buffer C_Ellmans	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP242; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_Ell_2	EXTRACTION BUFFER:buffer C_Ellmans	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP243; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_Ell_3	EXTRACTION BUFFER:buffer C_Ellmans	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP244; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_Ell_4	EXTRACTION BUFFER:buffer C_Ellmans	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP245; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_Ell_5	EXTRACTION BUFFER:buffer C_Ellmans	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP246; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	mouse_CSF_buffer C_Ell_6	EXTRACTION BUFFER:buffer C_Ellmans	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP247; INTERNAL STANDARDS="isotopically labelled amino acids, aminopterin, GSH-13C2-15N-13C2-15N"
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP248_pool1x_a; INTERNAL STANDARDS=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC b	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP248_pool1x_b; INTERNAL STANDARDS=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC c	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP248_pool1x_c; INTERNAL STANDARDS=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC d	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP248_pool1x_d; INTERNAL STANDARDS=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/3 dilution	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP249_pool03x; INTERNAL STANDARDS=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/10 dilution	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP250_pool01x; INTERNAL STANDARDS=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/10 dilution a	EXTRACTION BUFFER:-	RAW_FILE_NAME=20200717_QEF1_HILIC_CSF_BP250_pool01x_a; INTERNAL STANDARDS=-
#COLLECTION
CO:COLLECTION_SUMMARY            	All animal care and experimental procedures were approved by the Institutional
CO:COLLECTION_SUMMARY            	Animal Care and Use Committees of Boston Children’s Hospital. Mouse strain
CO:COLLECTION_SUMMARY            	used was C57BL/6. Pure CSF samples were collected from the cisterna magna [39].
CO:COLLECTION_SUMMARY            	Blood samples were collected from the retromandibular vein. The samples were
CO:COLLECTION_SUMMARY            	coagulated and centrifuged. Liver and kidney were collected and flash frozen.
CO:COLLECTION_SUMMARY            	Tissue chunks were cut on a glass plate while kept chilled on top of dry ice.
CO:COLLECTION_SUMMARY            	K562 cells used in this manuscript were authenticated by short tandem repeat
CO:COLLECTION_SUMMARY            	analysis and tested negative for mycoplasma. Cells were cultured in RPMI
CO:COLLECTION_SUMMARY            	(Genesee Scientific) up to a density of 2 Million cells per ml. For redox
CO:COLLECTION_SUMMARY            	chemical treatment experiments, cells were seeded at 1 Million cells per ml cell
CO:COLLECTION_SUMMARY            	density in 6-well plates and drugs were added for 4h at the following
CO:COLLECTION_SUMMARY            	concentrations: methotrexate: 5 µM; oligomycin: 80 µg/ml; H2O2: 1 mM; diamide:
CO:COLLECTION_SUMMARY            	0.5 mM; DMSO, which served as control: 0.6 µl per 1 mL of cell culture media
CO:COLLECTION_SUMMARY            	(equivalent to volume used for oligomycin).
CO:SAMPLE_TYPE                   	CSF
#TREATMENT
TR:TREATMENT_SUMMARY             	Tissue and cells were extracted using either: 1. buffer "A" 40:40:20 of
TR:TREATMENT_SUMMARY             	acetonitrile:methanol:water, supplemented with 0.1M formic acid and
TR:TREATMENT_SUMMARY             	isotopically-labeled internal standards (17 amino acids and reduced glutathione,
TR:TREATMENT_SUMMARY             	Cambridge Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10). 2. Extraction
TR:TREATMENT_SUMMARY             	buffer “B”: 80% LC/MS-grade methanol, 20% 25 mM Ammonium Acetate and 2.5 mM
TR:TREATMENT_SUMMARY             	Na-Ascorbate prepared in LC/MS water and supplemented with isotopically labeled
TR:TREATMENT_SUMMARY             	internal standards (17 amino acids and isotopically labelled reduced
TR:TREATMENT_SUMMARY             	glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10). or 3.
TR:TREATMENT_SUMMARY             	Extraction buffer “C” and “C + Ellman’s”: Solution 1: 100% LC-MS
TR:TREATMENT_SUMMARY             	Methanol Solution 2: 25mM Ammonium Acetate and 2.5mM Na-Ascorbate in LC-MS water
TR:TREATMENT_SUMMARY             	supplemented with isotopically labelled reduced glutathione and isotopically
TR:TREATMENT_SUMMARY             	labeled internal standards (17 amino acids and reduced glutathione, Cambridge
TR:TREATMENT_SUMMARY             	Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10). Ellman’s reagent
TR:TREATMENT_SUMMARY             	(5,5′-Dithiobis(2-nitrobenzoic acid),D8130, Sigma Aldrich): 20 mM in
TR:TREATMENT_SUMMARY             	“Solution 2”. Final composition is 4:1 solution 1:solution 2.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	CSF was collected by puncture of the cisterna magna with a glass capillary [39]
SP:SAMPLEPREP_SUMMARY            	and flash-frozen for further analysis. Per condition, 3 µl of precleared CSF
SP:SAMPLEPREP_SUMMARY            	were extracted by brief sonication in 200 µl of the indicated extraction
SP:SAMPLEPREP_SUMMARY            	buffers. After centrifugation for 10 min at maximum speed on a benchtop
SP:SAMPLEPREP_SUMMARY            	centrifuge (Eppendorf) the cleared supernatant was dried using a nitrogen dryer
SP:SAMPLEPREP_SUMMARY            	and reconstituted in 30 µl water by brief sonication. Extracted metabolites
SP:SAMPLEPREP_SUMMARY            	were spun again and cleared supernatant was transferred to LC-MS micro vials. A
SP:SAMPLEPREP_SUMMARY            	small amount of each sample was pooled and serially diluted 3- and 10-fold to be
SP:SAMPLEPREP_SUMMARY            	used as quality controls throughout the run of each batch. Extraction buffer
SP:SAMPLEPREP_SUMMARY            	“A”: 40:40:20 of acetonitrile:methanol:water, supplemented with 0.1M formic
SP:SAMPLEPREP_SUMMARY            	acid and isotopically-labeled internal standards (17 amino acids and reduced
SP:SAMPLEPREP_SUMMARY            	glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10).
SP:SAMPLEPREP_SUMMARY            	Extraction buffer “B”: 80% LC-MS-grade methanol, 20% 25 mM Ammonium Acetate
SP:SAMPLEPREP_SUMMARY            	and 2.5 mM Na-Ascorbate prepared in LC-MS water and supplemented with
SP:SAMPLEPREP_SUMMARY            	isotopically labeled internal standards (17 amino acids and isotopically
SP:SAMPLEPREP_SUMMARY            	labelled reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and
SP:SAMPLEPREP_SUMMARY            	CNLM-6245-10). Extraction buffer “C” and “C + Ellman’s”: Solution 1:
SP:SAMPLEPREP_SUMMARY            	100% LC-MS Methanol Solution 2: 25mM Ammonium Acetate and 2.5mM Na-Ascorbate in
SP:SAMPLEPREP_SUMMARY            	LC-MS water supplemented with isotopically labelled reduced glutathione and
SP:SAMPLEPREP_SUMMARY            	isotopically labeled internal standards (17 amino acids and reduced glutathione,
SP:SAMPLEPREP_SUMMARY            	Cambridge Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10). Ellman’s reagent
SP:SAMPLEPREP_SUMMARY            	(5,5′-Dithiobis(2-nitrobenzoic acid),D8130, Sigma Aldrich): 20 mM in
SP:SAMPLEPREP_SUMMARY            	“Solution 2”. Final composition is 80% solution 1 and 20% solution 2.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	ZIC-pHILIC chromatography: One ml of reconstituted sample was injected into a
CH:CHROMATOGRAPHY_SUMMARY        	ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) column (EMD Millipore)
CH:CHROMATOGRAPHY_SUMMARY        	operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San
CH:CHROMATOGRAPHY_SUMMARY        	Jose, CA). Chromatographic separation was achieved using the following
CH:CHROMATOGRAPHY_SUMMARY        	conditions: buffer A was acetonitrile; buffer B was 20 mM ammonium carbonate,
CH:CHROMATOGRAPHY_SUMMARY        	0.1% ammonium hydroxide. Gradient conditions were: linear gradient from 20% to
CH:CHROMATOGRAPHY_SUMMARY        	80% B; 20–20.5 min: from 80% to 20% B; 20.5–28 min: hold at 20% B. The
CH:CHROMATOGRAPHY_SUMMARY        	column oven and autosampler tray were held at 25 °C and 4 °C,
CH:CHROMATOGRAPHY_SUMMARY        	respectively.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	EMD Millipore ZIC HILIC (150 x 2.1mm, 5um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	HESI
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ppm
MS_METABOLITE_DATA_START
Samples	blank	blank1	mouse_CSF_buffer B_1	mouse_CSF_buffer B_2	mouse_CSF_buffer B_3	mouse_CSF_buffer B_4	mouse_CSF_buffer B_5	mouse_CSF_buffer B_6	mouse_CSF_buffer C_1	mouse_CSF_buffer C_2	mouse_CSF_buffer C_3	mouse_CSF_buffer C_4	mouse_CSF_buffer C_5	mouse_CSF_buffer C_6	mouse_CSF_buffer C_Ell_1	mouse_CSF_buffer C_Ell_2	mouse_CSF_buffer C_Ell_3	mouse_CSF_buffer C_Ell_4	mouse_CSF_buffer C_Ell_5	mouse_CSF_buffer C_Ell_6	pooled sample QC	pooled sample QC b	pooled sample QC c	pooled sample QC d	pooled sample QC 1/3 dilution	pooled sample QC 1/10 dilution	pooled sample QC 1/10 dilution a
Factors	EXTRACTION BUFFER:-	EXTRACTION BUFFER:-	EXTRACTION BUFFER:buffer B	EXTRACTION BUFFER:buffer B	EXTRACTION BUFFER:buffer B	EXTRACTION BUFFER:buffer B	EXTRACTION BUFFER:buffer B	EXTRACTION BUFFER:buffer B	EXTRACTION BUFFER:buffer C	EXTRACTION BUFFER:buffer C	EXTRACTION BUFFER:buffer C	EXTRACTION BUFFER:buffer C	EXTRACTION BUFFER:buffer C	EXTRACTION BUFFER:buffer C	EXTRACTION BUFFER:buffer C_Ellmans	EXTRACTION BUFFER:buffer C_Ellmans	EXTRACTION BUFFER:buffer C_Ellmans	EXTRACTION BUFFER:buffer C_Ellmans	EXTRACTION BUFFER:buffer C_Ellmans	EXTRACTION BUFFER:buffer C_Ellmans	EXTRACTION BUFFER:-	EXTRACTION BUFFER:-	EXTRACTION BUFFER:-	EXTRACTION BUFFER:-	EXTRACTION BUFFER:-	EXTRACTION BUFFER:-	EXTRACTION BUFFER:-
1-methylnicotinamide_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
"2,3-BPG_unc"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
2-aminoadipate	N/F	N/F	1067619	1766066	1150614	600315	1493366	1289446	5573991	4618859	4362722	2263311	3886883	4334933	27810657	34880275	22418392	24314547	22666683	30546226	10914992	9221656	11019465	8495054	2202547	611399	1001999
2-aminobutyric_acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
2-hydroxybutyric_acid	N/F	N/F	1788991	2642221	2117940	1007619	6198903	1337535	3162837	3421220	989049	1556854	6192302	2131384	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
2-hydroxyglutarate	N/F	N/F	6983100	13010199	6349794	2546759	9315819	8779078	303652415	489615937	493806328	413545242	651627245	318592490	417948174	286350814	355157912	154186811	349027129	320954498	329770782	383693297	339887165	300485823	96283213	38426127	38507227
2-oxoadipate_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
2-oxobutyric_acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
3-hydroxybutyrate	N/F	N/F	3761795	3797355	4238016	1763599	3889451	4959267	9445737	4821901	2558217	1818653	2705545	3938764	4453444	2176166	3764864	3135535	4942548	N/F	4787009	2865056	4160745	5556906	2890243	1198676	321944
3-methyl-2-oxobutyrate	N/F	N/F	N/F	N/F	N/F	1125542	N/F	N/F	2942808	2038648	1697502	1773779	3796696	1350534	3644095	N/F	2363276	2254554	4870054	N/F	N/F	2386007	2647359	2677659	1334308	N/F	N/F
3-methyl-2-oxopentanoic_acid	N/F	669706	855391	869955	824987	987634	2126932	600944	3318569	2233902	1580169	1922583	6137042	1392625	3678904	962924	2083412	2214435	7079909	73723	2765062	2948717	2617500	3281110	988799	379050	N/F
3-phosphoglycerate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	602094	90206	177373	68729	162133	132368	452403	N/F	268663	106671	539410	N/F	126697	154240	194982	121269	N/F	N/F	N/F
3-ureidopropionate	N/F	N/F	N/F	382372	N/F	140584	58361	N/F	N/F	226092	N/F	202660	73735	N/F	45682	382289	N/F	418354	69294	N/F	121036	177013	127926	92372	N/F	N/F	N/F
5-Hydroxyindole-3-Acetate_unc	N/F	N/F	N/F	N/F	N/F	N/F	427646	N/F	N/F	N/F	N/F	N/F	375744	N/F	N/F	N/F	N/F	N/F	337043	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
6-phosphogluconate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
acetoacetate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	3655664	2491942	1884267	2156367	2003503	4511874	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Acetyl CoA	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
acetylalanine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
acetylaspartate	N/F	N/F	500765	204100	N/F	N/F	N/F	N/F	963887	N/F	230892	144248	306224	N/F	783373	701382	N/F	N/F	N/F	N/F	326419	238201	312521	260671	N/F	N/F	N/F
acetylcarnitine	N/F	N/F	22123341	9356956	7665881	2518651	17968357	8928510	23712049	5915746	7499156	3600177	16029485	11368274	27695701	9916325	9093239	6008412	13691945	9600636	13358617	15067885	12662107	8664031	2783088	591970	923961
acetylglutamate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
acetylglycine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
acetylmethionine	N/F	N/F	263726	375912	256672	155547	387748	474478	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	10837	N/F	N/F	86910	56994	63083	N/F	N/F	N/F	N/F
acetylserine	N/F	N/F	1256304	1513232	1245211	384171	1846872	1748296	1528625	1250350	N/F	677554	2192768	1556223	1896196	771313	1509549	331843	2059984	N/F	N/F	1211919	1307852	1307196	404295	N/F	N/F
adenine	N/F	N/F	396772	701405	605311	1550834	N/F	7682694	579285	499438	892027	3004683	N/F	9841277	N/F	N/F	N/F	1680958	N/F	3719440	1824469	1516407	1411006	1633689	957403	N/F	N/F
adenosine_unc	N/F	618439	9441143	13474989	12700636	36917201	2154700	143432871	14671089	11421531	10925466	60101439	2409927	166365615	3604176	4826313	3620917	27249041	737211	58322022	17096238	16315172	16230374	15412072	9782016	3049001	3323786
ADP	N/F	N/F	35824	N/F	N/F	N/F	N/F	N/F	100805	N/F	N/F	N/F	N/F	N/F	19603	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
ADP-ribose_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
AICAR	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
ALA_114	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
alanine	33189	N/F	11029148	16074353	11143550	3770014	19933504	13914034	19467681	16892424	13989062	11596565	25145813	21367746	21312754	23760357	18244464	19986310	26625247	24665621	22973152	21166487	16757818	16076923	4653059	1109762	1555806
alanine-13C3-15N	N/F	N/F	2072900	3079951	2768739	1293892	2956653	3076976	4956096	4545133	3612288	3633438	4570289	5753511	4341703	5557869	4202946	4972314	4757809	6037142	4850403	4857594	4239977	4078776	1201130	227517	225240
allantoin	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Alpha-Ketoglutarate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	2742870	28767845	18783662	31591527	34179211	50762791	23672515	36210534	30573888	21407678	10715877	24796947	23882776	54246360	43473120	26889217	25684018	8846239	2908532	7020167
Alpha-Lipoic Acid_unc	N/F	N/F	7143159	8735536	8027776	4627365	8618886	9015819	810888	540756	1032763	1262261	1580361	1172346	N/F	N/F	N/F	N/F	N/F	N/F	1763283	2260197	2098116	1906356	954190	203904	176076
AMP	N/F	N/F	660192	62425	173346	N/F	N/F	97699	516149	N/F	57572	N/F	N/F	N/F	441447	N/F	84323	N/F	N/F	N/F	60897	105174	123346	85327	34507	N/F	N/F
anserine_unc	N/F	N/F	245993	100837	186196	N/F	255902	260019	993146	174762	161561	107239	466727	635733	956477	483216	456720	409030	748210	658278	549780	473236	405478	297686	N/F	N/F	N/F
arginine	N/F	N/F	113340354	135300981	84322961	59288788	246865375	170236069	88959846	73828029	127210704	83169066	276181847	169884602	142382682	136284622	129137414	138334586	172006631	164665802	137322922	158072733	147058827	86334251	36901068	12313424	23189463
"arginine-13C6,15N4"	N/F	N/F	146880020	189795592	98841171	82833758	185685178	204601146	92529511	86687471	126292194	80154639	168156723	154072599	145200612	145967154	119120648	130057719	100345818	151477931	131018080	146576442	131943584	79162949	36222639	11873987	21720098
argininosuccinate	N/F	N/F	315736	626096	790093	111319	1197829	449430	2158032	1964528	2107995	1154375	4214779	2296233	504318	1147785	709728	470865	2213424	1106524	1927769	2314787	2076560	1954005	151736	N/F	N/F
ascorbate	N/F	153686	55890681	136327676	45994456	68285227	265896319	66108480	32963537865	30079791002	26834502305	25891544818	32385193127	35592605140	30993179060	35108125961	28723114915	9189920131	32610555994	9042108274	23330241267	23984227144	23457180908	22195693207	9464319496	3444053490	4115171054
asparagine	N/F	N/F	375483	367677	484896	219133	513941	427724	1261689	1198832	910333	827515	1309405	1567588	1227607	1691985	1250385	1382873	1453796	1443938	885508	852952	988080	985955	195394	N/F	N/F
aspartate	N/F	392117	1506933	440136	896515	256102	211141	330248	1335737	389494	312798	418831	327029	212683	1283460	797195	334807	1091702	378997	410038	591102	685250	643598	545613	253923	N/F	171690
aspartate-13C6-15N4	N/F	N/F	5416793	6761120	6638337	3419252	6877949	4750288	3426036	3261864	2330458	2451226	2779131	1132213	2443386	3179318	2422336	2604491	2945972	2885888	3166704	3009082	3143781	3194179	1375836	416758	355445
asymmetric dimethylarginine (ADMA)	N/F	N/F	1829833	2991536	1011718	513342	7817998	2916607	1348118	931855	1555979	656967	8054818	2600728	2975208	3175687	1447106	2116255	2679497	2551798	3181499	2938998	2514240	1303958	490627	N/F	215501
ATP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
beta-alanine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
betaine	N/F	N/F	19135647	19274984	13537789	5248760	21969221	14884711	19597091	11530495	12575244	8880807	19790327	18113037	23894176	22358513	15125287	17756652	17266590	15881382	17784813	18020999	14238132	12266794	4133795	1418432	1713542
biotin	N/F	N/F	N/F	N/F	N/F	N/F	N/F	59130	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	132541	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Butyrylcarnitine	N/F	N/F	N/F	354787	N/F	N/F	768919	481619	550133	273031	N/F	N/F	987291	815422	286211	207526	N/F	950392	380787	361881	289854	349856	235280	305760	N/F	N/F	N/F
C5 Carnitines	N/F	N/F	N/F	N/F	174830	222105	673952	N/F	380811	N/F	N/F	N/F	484346	N/F	510252	278374	N/F	594502	522079	295041	N/F	435155	383315	249718	N/F	N/F	N/F
cAMP_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Carbamoyl Aspartate	N/F	N/F	N/F	134645	141809	N/F	125714	108054	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
carnitine	N/F	N/F	44538199	36399054	24011566	8531489	71686248	28912351	52386126	22016160	22256408	16146346	78861818	32319459	64616983	40120309	29630112	26668180	51067198	32915664	52693634	49035005	41594876	29463664	7895070	1993190	4134898
carnosine	N/F	N/F	3145960	4308239	3378211	1895932	6986323	4755478	11856970	8282812	7057658	8907556	17105766	16393598	11345357	10878757	8191548	12655388	15236588	15609395	11817800	11766120	9859936	8883694	1357075	300280	325137
CDP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
CDP-choline	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
choline	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cis-aconitate	N/F	N/F	1524216	2521976	1264476	532699	4543247	3277589	7009599	5970837	8062544	5220581	19602819	13666592	3934190	5831948	5851800	7816460	5531465	3141787	4651999	6493944	6141543	3687226	1142360	335916	550618
citrate	N/F	198819	7050091	9564776	7540198	2043630	10642662	5825973	31988064	21138728	N/F	9266025	37988104	21263163	13201738	21577423	12808793	9038512	28765990	7251657	10799658	18638198	10447100	13866749	3545980	N/F	N/F
citrulline	N/F	N/F	6457950	5993724	6624939	2101100	9433356	4701695	21875706	13130087	10375383	10137700	29294919	15252719	25866895	37782461	12176283	20969556	22960081	18160284	19045507	19113181	16267081	14864854	3036353	547807	895415
CMP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Coenzyme A	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
creatine	N/F	N/F	576047134	637117520	458569017	158163191	774436096	651174863	588929882	314843422	369235616	237828902	617275722	557103623	677092897	505596033	471421552	418598960	552099666	634377671	644968810	580940733	400784287	374650843	117470490	37667955	75332643
creatinine	N/F	N/F	25364947	43294347	26333766	12898556	86749209	30717633	27992226	29861319	24006573	19988321	89206975	36341575	20650226	27177586	20395137	19994410	52504207	21687299	35679256	36771904	38397357	31622459	9737359	2462558	3470809
CTP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cystathionine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cysteine_13C3_15N1	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cysteine_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cysteine-glycine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cystine	N/F	N/F	178257	129065	150945	N/F	404069	92521	607809	321978	199159	N/F	643960	193688	243635	N/F	N/F	57330	299741	41943	210853	227741	325219	239362	N/F	N/F	N/F
cytidine	N/F	N/F	595478	4617910	3304644	2072903	3344157	7179290	1455068	5756626	3800608	5031613	4591992	12308244	1419215	7812551	5442036	7852514	5859954	13185866	5241100	5219132	4955838	4952834	1140257	192508	259654
cytosine_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
dATP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
dCytidine	N/F	N/F	317635	511764	312376	100289	961331	322337	436503	348707	256374	204425	695262	630502	228556	478547	257197	347491	679504	296000	445629	388378	464828	361443	63810	N/F	35997
dihydrofolate_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
dihydroorotate_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
dihydroxyacetone_phosphate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
dimethylglicine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
dTMP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
dTTP	N/F	N/F	1234975	1224076	1380625	776472	1224761	599676	2341951	3180223	3208707	3288243	2768896	1329244	689426	179879	643232	573101	517623	N/F	2326735	2251995	2229547	2243138	1219653	256510	N/F
dUMP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
erythrose_4-phosphate_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
F6P_G1P_unc	N/F	N/F	36319	18361	41628	N/F	53389	13110	61693	31552	17373	N/F	64636	N/F	32906	25975	30330	12488	93463	N/F	27952	N/F	34067	27292	4717	N/F	N/F
FAD	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
folate_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
folic_acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
formyl_methionine	N/F	N/F	N/F	N/F	N/F	69058	51735	N/F	101832	76762	106673	108777	385019	245142	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	16891	N/F	N/F	N/F	N/F
"Fructose 1,6-bisphosphate"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
fumarate	N/F	N/F	955845	916460	432139	N/F	883464	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
gamma-aminobutyric_acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
gamma-glutamyl-alanine	N/F	N/F	209512	517534	283276	79898	402787	462824	250065	215075	115164	114014	221330	423761	367806	326427	133192	202062	312890	322825	332022	400478	294351	162108	N/F	N/F	N/F
GAR	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
GDP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
glucose	N/F	129626	10122242	13994060	11278919	6370599	13481469	10135823	5574666	5705247	3767483	4455200	7919656	4267539	4815807	7116767	5037763	2912478	6062099	N/F	5741842	6512655	4948854	4974526	2452788	N/F	N/F
Glucose 6-phosphate	N/F	N/F	109903	78884	144112	N/F	92671	70726	186853	89700	72664	70655	123399	54618	144761	32634	121976	68925	175980	19911	77791	99471	132237	116389	32626	N/F	N/F
glutamate	N/F	N/F	2245068	582321	642411	171967	288241	459432	2626350	742095	709177	565307	584892	611394	1597805	863226	684118	744706	640831	691893	892273	762630	805568	767926	346717	158731	N/F
"glutamate-13C5,15N"	N/F	N/F	5744445	7398536	7154672	3712357	7174349	2560350	4157688	3829464	2879175	2953216	3568004	3088569	3053706	3949156	3043946	3339276	3715556	3004392	3646131	3890106	3686463	3976953	1597931	479001	401375
glutamine	N/F	N/F	657678466	942160715	692725906	373541560	1360410477	761983817	1345342019	1166863118	934109905	1050406995	2243545045	1589503945	1343563657	1609247491	1232632091	1410952426	1980395458	1560264500	1619321502	1513068333	1327850702	1236323706	432055523	130781528	183151424
glyceraldehyde_3-phosphate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
glycerate	N/F	N/F	229776035	319984411	293521064	157027178	319253569	309116737	53533971	48231949	37008440	35305681	48947237	N/F	66176685	88575023	58122735	N/F	68803328	N/F	132423390	128618099	120217585	115095947	47300317	12366377	2241278
Glycerol 3-Phosphate	N/F	N/F	435522	610652	567733	231982	849665	707142	810260	799150	480000	519925	917774	901157	702607	711632	602592	529227	1139626	825964	646957	696318	756280	691197	231696	N/F	N/F
Glycerophosphocholine	N/F	N/F	14549877	9371260	4843102	1011394	8202323	8566487	34629518	9799844	7664999	4625663	10788837	16786467	36398156	15174425	10752145	8035899	10861331	18861910	18612455	16807359	12722552	11631412	3841324	1037653	2040492
glycine	N/F	N/F	161909	148198	190990	69335	85206	144780	237541	107359	84964	91426	177188	156020	281401	310895	111045	268186	140106	122499	181232	152075	171122	113441	30133	N/F	N/F
glycine_13C2-15N	N/F	N/F	140668	208869	172055	49102	197797	193186	197694	187116	135967	173518	209547	206011	203434	283663	146684	116981	240750	253450	184256	233790	213260	164299	N/F	N/F	N/F
GMP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
GSH	N/F	N/F	N/F	N/F	N/F	N/F	91811	123761	70932817	493948	618256	104835	3739103	2787086	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
GSH_13C2-15N-Ellmans	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	372511	590581	377675	311614	296792	477451	67527	40496	79690	67112	N/F	N/F	N/F
GSH_Ellmans	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	222341	206017	148482	173767	320453	321774	195058	180088	180697	174213	N/F	N/F	N/F
GSH-13C2_15N	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	300512	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
GSSG	N/F	N/F	795796	485843	533627	228223	480656	417714	1667671	513762	316331	279339	558878	306957	934559	466213	279750	189166	290250	286538	350242	457689	441133	541509	355289	259221	249189
GTP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
guanidinoacetate	N/F	N/F	169841	126768	25470	N/F	192678	59945	322209	89797	53362	57289	263218	215938	368825	219945	130028	166924	202205	175255	227149	148893	121178	133734	N/F	N/F	N/F
guanine_unc	N/F	N/F	43224	474590	473880	1067012	429117	4738433	175521	279123	360390	1903360	491661	5101660	212332	624290	490944	2674160	327649	4387314	1063338	1331951	1001169	972159	279461	N/F	N/F
guanosine	N/F	N/F	33888	103846	146094	212900	N/F	1150378	119837	56416	107306	435754	N/F	1516601	96493	213311	177160	701034	N/F	1563481	282394	319709	301924	187728	42329	N/F	N/F
histidine	N/F	N/F	69759246	104319220	71109600	28240502	182710219	65050397	114330016	100788725	67228223	73743877	204760981	96191663	122326690	163713977	92242062	127283273	188664808	105043614	154897239	138785292	107801012	102971325	28326738	8196009	13894079
histidine-13C6-15N3	N/F	N/F	109362220	174040176	136245339	63442333	192519070	168094806	189159559	152755450	133952431	123516859	182538998	243144133	147543838	207461530	157031615	185070112	166487518	207766427	223107146	209420160	149538179	142426590	44206779	12500001	19467897
homocitrulline	N/F	N/F	204233	394817	163844	N/F	970896	71657	639337	454877	126304	120893	1698653	588407	632486	475072	295081	218181	1544008	578591	742083	765733	590691	557958	59201	N/F	N/F
homocysteine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
hydroxyproline_gammaALA	N/F	N/F	N/F	167917	180792	119411	110445	N/F	N/F	3101802	1214833	2075713	3246992	104888	179707	4250704	975745	3474592	2962983	N/F	N/F	N/F	2341587	1222877	740210	207466	43542
hypotaurine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
hypoxanthine	33025	N/F	8609378	18597727	27578933	27126343	16143265	99884884	10297936	14009894	22755264	38881232	13848860	103957196	7130003	12780851	19827510	37222479	10140633	75843649	30489650	28868225	28274351	24926098	11940639	3608060	4224515
IMP	N/F	N/F	259111	N/F	140112	N/F	N/F	N/F	536685	N/F	N/F	N/F	N/F	N/F	393846	N/F	118729	N/F	N/F	N/F	N/F	130369	N/F	N/F	N/F	N/F	N/F
indolelactate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
inosine	N/F	N/F	2656509	1597829	2064341	2729374	220307	13174437	2056165	754991	1076396	2602200	N/F	10798728	2378432	1046233	1578194	4617709	141053	9761915	3534302	3191260	2569819	2171837	1116298	190476	526699
isoleucine	N/F	N/F	2005969	1860546	3249395	896257	4091668	1796856	2868115	1653593	986758	1180812	2922480	1951686	5360298	3109023	2262582	4778184	7218345	3714495	1982179	2807653	3550427	3216619	758370	190154	331923
Isoleucine-13C6-15N	N/F	N/F	29991918	40339132	37485982	19112092	38238445	35708198	28889667	31226420	23681623	23727350	25229915	28766920	39078973	43862336	38815094	40522899	92251330	49569245	28218035	29317875	33502938	35872736	12925755	3012614	2901397
Itaconic Acid	N/F	N/F	2071978	3716308	2805898	1002961	3446724	2592690	203532916	356407007	348049569	290127765	457599256	237623630	264409223	198220087	245428856	100990839	210316151	208615095	215161323	245903713	234461917	196984168	70253692	26348459	30227977
Kynurenic Acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
kynurenine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
lactatic_acid	N/F	N/F	320744050	868907328	771057940	395207368	249781279	1164100302	302869378	589617345	392085617	449234014	918121201	952555872	328409614	664083111	526299361	624571178	1200092710	N/F	655262612	760724517	727100385	837264258	331460533	98064831	62969359
leucine	N/F	N/F	4287043	5037847	4562869	2003779	8495882	3442571	5513067	4234669	2757140	2622658	7941937	4777123	6193796	6687366	3571321	5079692	13070775	6977114	5532413	5005759	5979985	5754603	2016623	546509	597300
leucine-13C6-15N	N/F	N/F	25454317	30128442	31332095	20498912	30849021	32348809	26183535	26581020	19558944	20980588	24990777	26550897	30547194	37371657	27685445	32652682	41296975	36817522	25365581	27007814	30690293	29745075	11436251	3435630	2853245
lysine	N/F	N/F	26106142	36526203	24375899	12101844	63381660	36838235	28231123	29181354	24845227	20034697	61828810	39454152	31597527	36885665	27919174	29434861	54099710	39920100	35052986	35277864	37688364	29769029	9560696	2763722	3391085
lysine-13C6-15N2	N/F	N/F	12737177	16085836	12115851	7269881	17618244	17031928	10967933	11018969	10610669	8230808	14413506	14227035	12265576	14064954	11298989	11894297	11876047	14378517	12587489	12035130	12882775	10091310	3649266	898994	1173341
malate	N/F	N/F	13984432	15232746	9173946	3751655	16110148	15898016	8172718	3391765	5535737	2663368	7228037	8324922	9596212	6874115	6600299	7168800	6285337	7121620	9975394	8531615	7519110	4962686	1797416	518095	614562
mannose	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
methionine	N/F	N/F	3847110	4912503	4698776	8139329	9561485	4742871	18788776	16395469	13109631	14639527	21949754	17021491	25763839	23504169	22321390	28474617	43362219	29801737	13632914	15438349	17821716	19328887	5551204	1195307	1072307
Methionine sulfoxide	N/F	N/F	23350304	26990197	28001986	653748	46290303	29758516	3279395	1967707	766703	979897	2588027	2223959	1933474	2218759	1006192	1888948	2439086	1650094	10022713	10796431	10169986	9078101	2270117	449266	508694
methionine-13C5-15N	N/F	N/F	10420752	16162586	14535258	27862637	21459159	14330024	41499753	43951028	34419512	36111697	38938718	39935646	55037374	63887163	54798343	60121527	73747381	68874411	32563097	35849702	40163570	43485818	13023608	3061813	2675228
methylthioadenosine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
myo-inositol	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
N2-acetyllysine	N/F	N/F	704052	1037887	902943	566033	2158987	1170997	1869214	1481322	938385	728242	3943102	2523531	1673317	2021044	1213444	1362424	3723740	1991376	1446640	1937413	1811849	1784220	447949	N/F	N/F
N-acetylcysteine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
N-acetylglutamate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
N-acetylglutamine	N/F	N/F	6390359	9136899	6852906	2970260	19496647	6047782	7540229	6308813	5702662	5308761	18313059	7322205	9304807	11371405	7973343	9087986	18149048	7160861	9406748	10802872	9351005	7841174	2082976	507093	782975
N-acetylmethionine	N/F	N/F	245553	375912	256672	133492	387748	474478	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	76669	57275	63083	N/F	N/F	N/F	N/F
N-acetylornithine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
N-acetylphenylalanine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
NAD+	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
NADH	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
NADP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
NADPH	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
niacinamide	N/F	N/F	31270818	34252432	22201141	12186569	67595645	7864267	41202420	33259726	16000605	19129459	63454885	7479201	30878106	28163031	17701943	21604039	68184554	7488025	25508380	30625124	35326205	36916356	11072928	2408125	2111982
Nicotinic Acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
O-phosphoethanolamine_unc	N/F	N/F	448159	589808	523202	183694	1078957	456943	762394	658925	425793	390043	874813	537698	644003	589179	487608	451774	1527722	520469	677158	635173	705106	761725	142406	N/F	N/F
ornithine	N/F	N/F	1157357	919127	1280572	436443	1359961	961953	708449	475579	641754	948391	2189174	1022568	2495795	1285907	844087	3791107	1135171	1341706	1252787	1238540	1322199	758835	309932	142829	371745
orotate	N/F	N/F	537900	777458	568164	293130	N/F	718682	358599	390816	405249	243424	627101	486531	119189	N/F	N/F	N/F	353772	N/F	N/F	335246	371704	407453	98874	N/F	N/F
palmitate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	2937545	N/F	N/F	6020499	5254079	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
p-aminobenzoate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Pantothenate	N/F	N/F	22604344	34457605	39716987	20509172	65630084	65708517	29230405	26659451	34528223	32323924	63316213	78624857	26140859	29482620	43274653	41632289	61060694	67967617	48945694	50911538	52461354	50666893	17585376	4369274	5613654
Phenylacetyl glutamine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
phenylalanine	N/F	N/F	17852809	20378154	17613596	6038516	49718031	16489654	20938096	19604084	10982294	10095578	47653007	19231501	41896999	42995063	28291550	28431819	111940189	39969580	27643128	33171181	35623176	41777013	9938329	2465335	2371304
phenylalanine-13C9-15N	N/F	N/F	69363084	87185242	86301815	48198205	85226014	83284994	74426271	71975018	53822191	54899405	67607904	75661732	116171758	131167033	110974341	121725419	146302709	138108305	82372346	89356119	100660941	104929213	32947897	7470033	6739726
phosphocholine	N/F	N/F	2763840	3995560	1869212	593873	7306246	3011566	6107451	4568014	2659757	1960655	11418269	4994274	6356973	6178946	2915725	3198144	8173939	5023866	5457132	5562273	4052977	4334327	799780	136924	375389
phosphocreatine	N/F	N/F	3811038	4055166	2757933	1229561	7773027	2951950	6449688	4561426	2299830	2700723	9492861	3856544	5429412	4691222	2604829	2796561	9076513	3818523	4771315	4950108	4743929	4592595	1188593	290897	328882
phosphoenolpyruvate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
phosphoethanolamine	N/F	N/F	449022	583234	507049	233199	1136469	514006	890192	735362	458489	436316	1192345	589795	559047	773588	443440	513556	1558894	598004	698450	656709	669332	692082	199909	14460	N/F
phosphoserine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Picolinate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Pipecolate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	551366	N/F	N/F	643239	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Piridoxine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
proline	N/F	N/F	2738207	2943427	4803877	1275680	2390807	1940565	3320061	1996296	1611695	1452572	3916628	3798381	7511422	8497326	2161350	8850958	3619932	3538434	3100662	3993154	3547416	2460743	923721	257099	676240
proline-13C5-15N	N/F	N/F	83120350	125795871	100718107	55345728	125557413	123541222	104354291	95854154	74737859	66824303	113087852	136810631	111879279	134792298	91198104	112811720	120139784	131319636	102071000	115102968	112492701	89195847	27547917	7292906	9098058
propionylcarnitine	N/F	N/F	614834	295911	342404	N/F	536344	516821	1079872	181461	161290	179258	555215	292817	1017869	283779	346695	103836	492102	575610	456885	564236	388335	340236	N/F	N/F	N/F
PRPP_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	4902
pseudouridine_unc	N/F	N/F	4457725	7903225	5073822	2232935	7725529	4749517	2207301	3576658	1913233	1785623	4583085	1806411	1607595	2762762	2071891	483854	4533946	N/F	2704011	3170009	3115019	3145235	1382584	367698	N/F
Pyridoxal	N/F	N/F	542446	948077	589400	844186	1163545	936628	359681	711645	419771	798435	840937	288878	517428	246079	371088	683200	N/F	455258	500616	418497	N/F	N/F	N/F	N/F	N/F
pyruvate	N/F	N/F	1160333	1983759	1795894	9062443	2441986	763096	4640911	11000036	11575513	10246915	21877588	8956706	N/F	N/F	6586463	5274936	2943882	N/F	4192894	8571804	10742616	8281592	5298774	1799942	N/F
Riboflavin	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Ribose 1-phosphate_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Ribose_Ribulose 5-phosphate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
saccharopine_unc	N/F	N/F	879260	2031156	1218098	347855	2754429	1015363	3279672	4988518	2163711	1535322	7295711	3608274	2344717	4576292	2249600	1745993	6819142	3256554	3229538	3453155	3518452	3333283	510394	N/F	N/F
S-Adenosyl-L-Homocysteine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
S-Adenosyl-L-methionine	N/F	N/F	809154	1853694	1063841	229935	2696095	1253541	1525646	1398534	1040460	775344	3613106	1719686	1407766	1658939	1176320	1180996	2280263	1462929	2198585	2091188	1598974	1474926	431992	N/F	N/F
sarcosine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Sedoheptulose-7-phosphate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
serine	N/F	N/F	2877100	3405650	3974102	1429004	4149655	2915816	5086716	3876433	3096102	3279033	5551971	4103542	5729800	6022251	3929516	6075983	6463358	5071389	4569366	4177563	4181200	4240957	1214369	312830	364657
serine-13C3-15N	N/F	N/F	1019765	1453148	1288274	589376	1364274	1359025	1413216	1451753	1112493	1082722	1442021	1472184	1402142	1875796	1107362	1363696	1570180	1717033	1460137	1361543	1324352	1233325	401824	N/F	N/F
S-methylcysteine_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
succinate	423640	N/F	1940474	2152820	2772512	1643672	2674757	1044990	5891374	8109918	5663971	7518029	10559051	6179548	6748737	6736613	6454741	3623566	6975365	7134248	6312440	6448185	6399172	6498179	1782638	1015025	1562697
taurine	N/F	N/F	35258039	25215234	24205033	8564579	25155972	14791202	21441403	8936545	6648344	5792943	9211521	7597692	15767126	6849407	10124314	2102525	10026842	3161277	9495507	9139110	9662082	10001466	4244131	1294194	1047327
thiamine	N/F	N/F	N/F	30097	14069	N/F	28752	61395	N/F	N/F	N/F	N/F	N/F	6852	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
threonine	N/F	N/F	11226558	14169948	12637419	4713995	19788807	11370407	30984858	23888917	16725866	17223439	33688725	24092955	30959665	32235693	24437495	25799848	41969683	31734179	25093649	23113873	21966369	23016315	4781830	939048	1484304
threonine-13C4-15N	N/F	N/F	7224460	10014613	9452856	5023160	9865404	9767557	13595096	13406460	9540565	9387228	12540232	13639902	12761065	16455167	12713464	13843571	15700180	18734638	12773501	13341166	11450372	12108291	3397987	730318	662103
thymidine	N/F	N/F	32877	33233	22656	15456	128685	29436	35054	N/F	16790	40795	192919	30101	N/F	N/F	N/F	23990	131225	N/F	N/F	53257	56687	42996	N/F	N/F	N/F
trans-urocanic acid	N/F	N/F	8202135	4149117	62001517	4267070	2583504	1624593	5073791	3004537	3748250	4968794	5541134	4590100	16547356	15515324	5623728	29426757	4680609	4258139	9487487	8930395	8831287	8634046	3067575	1296984	2014175
trimethyllysine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
tryptophan	N/F	N/F	4943015	5152381	5176247	1277293	23993922	5027252	6667895	4912536	2921161	2523345	22055808	5588559	11243662	11159916	5999820	6188026	45598799	10925986	9026178	11301992	11957122	12641865	2734647	634327	596025
tyrosine	N/F	N/F	10528210	11845919	12396908	4540484	21729541	10354236	20007547	15187711	9012488	8207883	23736834	16288754	16455760	19043625	12084990	13114108	35422165	16393408	14062984	15668848	16896721	16659123	4282350	1410113	1341511
tyrosine-13C9-15N	N/F	N/F	31300000	40026975	40056277	21600347	40538137	38602280	49354341	43678100	27772983	28982463	36201550	47779313	37182027	44853563	33512758	36760313	51271597	45833372	35517865	38385010	40302432	39196869	11520789	3134960	3200046
UDP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
UDP-GlcNAc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
UDP-hexose	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
UMP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
uracil	N/F	N/F	1585513	1601027	1527273	927832	4173512	2006492	2048799	1866557	1075262	1695429	7812031	2134084	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
uric acid_unc	N/F	N/F	4896911	10719748	6224451	3405792	20436387	8667544	3684767	5310987	2941232	3398146	11318197	5448036	4587850	4398927	4964444	N/F	13411347	N/F	3832067	6832783	6933392	6638652	2445340	786103	454946
uridine	N/F	N/F	16840	392076	338872	202134	201535	650346	N/F	317027	198300	295366	198333	807592	N/F	N/F	N/F	N/F	N/F	N/F	N/F	97384	63071	112475	30071	N/F	N/F
UTP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
valine	N/F	N/F	3755690	3572838	3074359	1561656	5712387	2557928	5176307	3726832	2221383	2746364	6770693	4131552	7602870	5060572	3233466	5402320	6798111	4219311	3578050	3830193	4767736	4297849	1004422	486317	584829
valine-13C5-15N	N/F	N/F	11965612	16726422	15376643	8354246	16682808	16260718	13324432	15172867	10363604	11081556	14471406	14880260	15086157	17996513	13686589	15454902	16512251	17647286	12395695	14213035	14340521	13378241	4452265	1188893	1144372
xanthine	N/F	N/F	2569269	3199062	3265272	2028505	2704049	6169590	1272957	877606	903398	1029090	956879	806235	607569	379284	1106708	N/F	1035649	N/F	1353359	1259525	1250596	1372698	611470	244246	N/F
xanthosine_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
1-methylnicotinamide_unc
"2,3-BPG_unc"
2-aminoadipate
2-aminobutyric_acid
2-hydroxybutyric_acid
2-hydroxyglutarate
2-oxoadipate_unc
2-oxobutyric_acid
3-hydroxybutyrate
3-methyl-2-oxobutyrate
3-methyl-2-oxopentanoic_acid
3-phosphoglycerate
3-ureidopropionate
5-Hydroxyindole-3-Acetate_unc
6-phosphogluconate
acetoacetate
Acetyl CoA
acetylalanine
acetylaspartate
acetylcarnitine
acetylglutamate
acetylglycine
acetylmethionine
acetylserine
adenine
adenosine_unc
ADP
ADP-ribose_unc
AICAR
ALA_114
alanine
alanine-13C3-15N
allantoin
Alpha-Ketoglutarate
Alpha-Lipoic Acid_unc
AMP
anserine_unc
arginine
"arginine-13C6,15N4"
argininosuccinate
ascorbate
asparagine
aspartate
aspartate-13C6-15N4
asymmetric dimethylarginine (ADMA)
ATP
beta-alanine
betaine
biotin
Butyrylcarnitine
C5 Carnitines
cAMP_unc
Carbamoyl Aspartate
carnitine
carnosine
CDP
CDP-choline
choline
cis-aconitate
citrate
citrulline
CMP
Coenzyme A
creatine
creatinine
CTP
cystathionine
cysteine_13C3_15N1
cysteine_unc
cysteine-glycine
cystine
cytidine
cytosine_unc
dATP
dCytidine
dihydrofolate_unc
dihydroorotate_unc
dihydroxyacetone_phosphate
dimethylglicine
dTMP
dTTP
dUMP
erythrose_4-phosphate_unc
F6P_G1P_unc
FAD
folate_unc
folic_acid
formyl_methionine
"Fructose 1,6-bisphosphate"
fumarate
gamma-aminobutyric_acid
gamma-glutamyl-alanine
GAR
GDP
glucose
Glucose 6-phosphate
glutamate
"glutamate-13C5,15N"
glutamine
glyceraldehyde_3-phosphate
glycerate
Glycerol 3-Phosphate
Glycerophosphocholine
glycine
glycine_13C2-15N
GMP
GSH
GSH_13C2-15N-Ellmans
GSH_Ellmans
GSH-13C2_15N
GSSG
GTP
guanidinoacetate
guanine_unc
guanosine
histidine
histidine-13C6-15N3
homocitrulline
homocysteine
hydroxyproline_gammaALA
hypotaurine
hypoxanthine
IMP
indolelactate
inosine
isoleucine
Isoleucine-13C6-15N
Itaconic Acid
Kynurenic Acid
kynurenine
lactatic_acid
leucine
leucine-13C6-15N
lysine
lysine-13C6-15N2
malate
mannose
methionine
Methionine sulfoxide
methionine-13C5-15N
methylthioadenosine
myo-inositol
N2-acetyllysine
N-acetylcysteine
N-acetylglutamate
N-acetylglutamine
N-acetylmethionine
N-acetylornithine
N-acetylphenylalanine
NAD+
NADH
NADP
NADPH
niacinamide
Nicotinic Acid
O-phosphoethanolamine_unc
ornithine
orotate
palmitate
p-aminobenzoate
Pantothenate
Phenylacetyl glutamine
phenylalanine
phenylalanine-13C9-15N
phosphocholine
phosphocreatine
phosphoenolpyruvate
phosphoethanolamine
phosphoserine
Picolinate
Pipecolate
Piridoxine
proline
proline-13C5-15N
propionylcarnitine
PRPP_unc
pseudouridine_unc
Pyridoxal
pyruvate
Riboflavin
Ribose 1-phosphate_unc
Ribose_Ribulose 5-phosphate
saccharopine_unc
S-Adenosyl-L-Homocysteine
S-Adenosyl-L-methionine
sarcosine
Sedoheptulose-7-phosphate
serine
serine-13C3-15N
S-methylcysteine_unc
succinate
taurine
thiamine
threonine
threonine-13C4-15N
thymidine
trans-urocanic acid
trimethyllysine
tryptophan
tyrosine
tyrosine-13C9-15N
UDP
UDP-GlcNAc
UDP-hexose
UMP
uracil
uric acid_unc
uridine
UTP
valine
valine-13C5-15N
xanthine
xanthosine_unc
METABOLITES_END
#END