#METABOLOMICS WORKBENCH boryana_ptrva_20210422_090811_mwtab.txt DATATRACK_ID:2593 STUDY_ID:ST001770 ANALYSIS_ID:AN002877 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	May 5, 2021, 12:55 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 XII)
PR:LAST_NAME                     	Petrova
#STUDY
ST:STUDY_TITLE                   	Application of the redox metabolite detection method for profiling redox state
ST:STUDY_TITLE                   	following pharmacologic perturbations of redox balance in cells (part II)
ST:STUDY_SUMMARY                 	This study aimed to test our optimized method for detection of redox metabolites
ST:STUDY_SUMMARY                 	from mammalian cells upon redox stress and metabolism perturbations. Redox
ST:STUDY_SUMMARY                 	balance was perturbed using H2O2 and diamide, metabolism was perturbed by
ST:STUDY_SUMMARY                 	methotrexate or oligomycin. This experiment is an independent repeat.
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               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#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           	-	blank1	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_blank1; other=-
SUBJECT_SAMPLE_FACTORS           	-	blank2	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_blank2; other=-
SUBJECT_SAMPLE_FACTORS           	-	blank3	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_blank3; other=-
SUBJECT_SAMPLE_FACTORS           	-	blank4	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_blank4; other=-
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells MTX 5uM a	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP460; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells MTX 5uM b	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP461; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells 1M K562 cells	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP462; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DA 0.2mM a	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP463; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DA 0.2mM b	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP464; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DA 0.2mM c	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP465; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells oligomycin 40ug/ml a	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP466; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells oligomycin 40ug/ml b	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP467; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells oligomycin 40ug/ml c	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP468; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DA 0.5mM a	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP469; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DA 0.5mM b	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP470; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DA 0.5mM c	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP471; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells oligomycin 80ug/ml a	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP472; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells oligomycin 80ug/ml b	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP473; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells oligomycin 80ug/ml c	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP474; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DMSO a	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP475; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DMSO b	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP476; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	1M K562 cells DMSO c	Factor:buffer C_Ell	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP477; other="isotopically labelled amino acids, GSH-13C2-15N, aminopterin"
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC a	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP478_pool1x; other=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC b	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP478_pool1x_20201105012218; other=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC c	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP478_pool1x_20201105041428; other=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC d	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP478_pool1x_20201105083237; other=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/3 dilution	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP479_pool03x; other=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/10 dilution a	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP480_pool01x; other=-
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/10 dilution b	Factor:-	RAW_FILE_NAME=20201104_QEF1_HILIC_K562RosDrugRepeat_BP480_pool01x_20201105093000; other=-
#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                   	K562 Cells
#TREATMENT
TR:TREATMENT_SUMMARY             	(K562 cells in 160 +40 Buffer C_Ell) with treatments: MTX 5uM x 2, 1M K562
TR:TREATMENT_SUMMARY             	(untreated), DA 0.2mM x3, oligomycin, 40ug/ml x3, DA 0.5mM x3, oligomycin,
TR:TREATMENT_SUMMARY             	80ug/ml x3, DMSO x 3,
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites were quenched as quickly as possible while working with the samples
SP:SAMPLEPREP_SUMMARY            	at low temperatures. Cells were handled at 4ºC or on dry ice, extraction buffer
SP:SAMPLEPREP_SUMMARY            	was pre-chilled at -20ºC. Samples were analyzed by LC-MS on the same day of
SP:SAMPLEPREP_SUMMARY            	extraction (if impractical, best alternative is to store dried samples at
SP:SAMPLEPREP_SUMMARY            	-80ºC). Unless indicated otherwise, 1 million cells or about 2 mg of tissue was
SP:SAMPLEPREP_SUMMARY            	extracted per condition and a minimum of three replicates per condition was used
SP:SAMPLEPREP_SUMMARY            	in each experiment. K562 cells that are non-adherent, were collected by brief
SP:SAMPLEPREP_SUMMARY            	centrifugation at 4ºC using a table-top centrifuge (4,500 rpm, 1.5 min) and
SP:SAMPLEPREP_SUMMARY            	washed briefly in 0.9% NaCl (high grade salt and LC-MS-grade water Fisher
SP:SAMPLEPREP_SUMMARY            	Scientific W6500 or Sigma Aldrich 1.15333). 300 µl of prechilled extraction
SP:SAMPLEPREP_SUMMARY            	buffer were added per sample. For tissues – chunks were crushed using a
SP:SAMPLEPREP_SUMMARY            	hand-held homogenizer (VWR 47747-370) with several pulses while keeping the
SP:SAMPLEPREP_SUMMARY            	samples on ice. 300 µl of prechilled extraction buffer was used per 2 mg of
SP:SAMPLEPREP_SUMMARY            	tissue. Extraction buffer “A”: 40:40:20 of acetonitrile:methanol:water,
SP:SAMPLEPREP_SUMMARY            	supplemented with 0.1M formic acid and isotopically-labeled internal standards
SP:SAMPLEPREP_SUMMARY            	(17 amino acids and reduced glutathione, Cambridge Isotope Laboratories,
SP:SAMPLEPREP_SUMMARY            	MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “B”: 80% LC-MS-grade
SP:SAMPLEPREP_SUMMARY            	methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC-MS
SP:SAMPLEPREP_SUMMARY            	water and supplemented with isotopically labeled internal standards (17 amino
SP:SAMPLEPREP_SUMMARY            	acids and isotopically labelled reduced glutathione, Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories, MSK-A2-1.2 and CNLM-6245-10). Extraction buffer “C” and “C +
SP:SAMPLEPREP_SUMMARY            	Ellman’s”: Solution 1: 100% LC-MS Methanol Solution 2: 25mM Ammonium Acetate
SP:SAMPLEPREP_SUMMARY            	and 2.5mM Na-Ascorbate in LC-MS water supplemented with isotopically labelled
SP:SAMPLEPREP_SUMMARY            	reduced glutathione and isotopically labeled internal standards (17 amino acids
SP:SAMPLEPREP_SUMMARY            	and reduced glutathione, Cambridge Isotope Laboratories, MSK-A2-1.2 and
SP:SAMPLEPREP_SUMMARY            	CNLM-6245-10). Ellman’s reagent (5,5′-Dithiobis(2-nitrobenzoic acid),D8130,
SP:SAMPLEPREP_SUMMARY            	Sigma Aldrich): 20 mM in “Solution 2”. Final composition is 80% solution 1
SP:SAMPLEPREP_SUMMARY            	and 20% solution 2. Samples were vortexed briefly (10 sec) and sonicated for 3
SP:SAMPLEPREP_SUMMARY            	min in a 4ºC water bath. Samples were then centrifuged for 10 min, 4ºC, at
SP:SAMPLEPREP_SUMMARY            	maximum speed on a benchtop centrifuge (Eppendorf) and the cleared supernatant
SP:SAMPLEPREP_SUMMARY            	was transferred to a new tube. Samples were dried using a nitrogen dryer while
SP:SAMPLEPREP_SUMMARY            	on ice, and special attention was given to minimize the time of drying and to
SP:SAMPLEPREP_SUMMARY            	not let samples idle in the dryer (Reacti-Vap™ Evaporator, Thermo Fisher
SP:SAMPLEPREP_SUMMARY            	Scientific, TS-18826) once the drying process was completed. Needles were
SP:SAMPLEPREP_SUMMARY            	continuously adjusted to the surface of the liquid as the samples evaporated to
SP:SAMPLEPREP_SUMMARY            	expedite the drying process. Samples were reconstituted in 30 µl LC-MS-grade
SP:SAMPLEPREP_SUMMARY            	water by brief sonication in a 4ºC water bath. Extracted metabolites were spun
SP:SAMPLEPREP_SUMMARY            	for 2 min at maximum speed on a bench-top centrifuge and cleared supernatant was
SP:SAMPLEPREP_SUMMARY            	transferred to LC-MS micro vials (National Scientific, C5000-45B). A small
SP:SAMPLEPREP_SUMMARY            	amount of each sample was pooled and serially diluted 3- and 10-fold to be used
SP:SAMPLEPREP_SUMMARY            	as quality controls throughout the run of each batch.
#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	blank1	blank2	blank3	blank4	1M K562 cells MTX 5uM a	1M K562 cells MTX 5uM b	1M K562 cells 1M K562 cells	1M K562 cells DA 0.2mM a	1M K562 cells DA 0.2mM b	1M K562 cells DA 0.2mM c	1M K562 cells oligomycin 40ug/ml a	1M K562 cells oligomycin 40ug/ml b	1M K562 cells oligomycin 40ug/ml c	1M K562 cells DA 0.5mM a	1M K562 cells DA 0.5mM b	1M K562 cells DA 0.5mM c	1M K562 cells oligomycin 80ug/ml a	1M K562 cells oligomycin 80ug/ml b	1M K562 cells oligomycin 80ug/ml c	1M K562 cells DMSO a	1M K562 cells DMSO b	1M K562 cells DMSO c	pooled sample QC a	pooled sample QC b	pooled sample QC c	pooled sample QC d	pooled sample QC 1/3 dilution	pooled sample QC 1/10 dilution a	pooled sample QC 1/10 dilution b
Factors	Factor:-	Factor:-	Factor:-	Factor:-	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:buffer C_Ell	Factor:-	Factor:-	Factor:-	Factor:-	Factor:-	Factor:-	Factor:-
1-methylnicotinamide	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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-aminobutyric_acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	23031183	23850203	22071310	N/F	N/F	22892645	N/F	N/F	20228693	11103041	N/F	28530802	20121714	10836468	7729884	N/F	N/F	N/F
2-hydroxybutyric_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	N/F	N/F
2-hydroxyglutarate	N/F	N/F	N/F	N/F	240848525	260041597	243738087	267559783	232238073	233788132	321302989	277978828	281539357	280052797	247929343	267762107	212778455	232820286	240713251	195139351	207624094	328892201	223861525	300465385	261175880	324152759	116547700	24916971	25243749
2-oxoadipate	N/F	N/F	N/F	N/F	1921447	1192466	1010304	1083651	1861250	2128697	1626537	1445644	1274687	1329794	1502826	1129509	1487743	1815950	1507076	2048683	1406744	1125904	1878445	995251	1154826	1130930	895561	584675	577842
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	N/F	N/F
3-hydroxybutyric_acid	N/F	N/F	N/F	N/F	16075568	15134959	12893788	15358052	12965500	15383763	15086720	11469037	13932229	11202049	9579748	10023214	12121291	14643391	17349432	14435011	12250598	14177779	12115089	11747428	12751457	11725077	5118418	1871802	1816337
3-hydroxyisobutyric_acid	N/F	N/F	N/F	N/F	9368421	7457819	5702371	9459749	6503709	8095006	7343660	6416646	6249595	5846619	6093080	5107689	7667412	5329217	6740952	7578442	7542133	7794557	6881830	7024899	6740108	5845462	2722700	1543305	1227191
3-methyl-2-oxopentanoic_acid	N/F	N/F	N/F	N/F	955396966	847296710	665907895	1113973629	758717571	900040058	544404427	795432061	817443492	880842621	829015550	779855188	808592966	885193524	992088310	861638641	792537919	858010284	822674232	781674406	835938119	813527638	247001957	60233715	60470576
3-phosphoglycerate	N/F	N/F	N/F	N/F	190165213	184329300	185146012	166341080	136777698	166858379	151347247	139612723	123322029	72461175	75642867	70758383	118540843	128917381	127759661	126658411	137837047	150343957	122670410	134373558	138979240	120695637	26236164	3035700	2628584
3-ureidopropionate	N/F	N/F	N/F	N/F	1092453	602924	682559	970174	722357	672084	983968	844583	785208	772747	658836	656798	712116	845249	1173269	585388	873626	821987	658236	701429	916526	731806	237654	N/F	N/F
5-Hydroxyindole-3-Acetate	N/F	N/F	N/F	N/F	3114833	3257016	2559515	3730298	2312170	2909625	3122970	2945631	3282965	1881262	1896514	1866843	2536163	3241737	4053209	3085660	2992923	2087075	1650370	2994159	2955690	3018449	767923	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	N/F	N/F
acetoacetate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	19225921	17544245	18250035	19898487	16694105	20230895	18423328	21279214	19468492	25125262	23743978	23191078	21581481	23454122	22558805	16483408	17820592	19682904	17842871	19999948	21802390	18592348	5065800	1107930	1122800
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	N/F	N/F
acetylaspartate	N/F	N/F	N/F	N/F	46194619	42439854	41645910	42657682	40017957	42212400	44323517	44236161	44716634	33962458	32091409	26510622	45661183	45332050	48102238	41616801	43391918	41617566	39030566	39572353	38950828	41920400	21545371	6474373	8752985
acetylcarnitine	N/F	N/F	N/F	N/F	1828845392	1831682738	1945279848	1816055185	1543359965	1856132488	1497477056	1965589079	1891082270	2568589608	2407893056	2358296919	1963675185	1923781994	2094443291	1330593915	1385190380	1517023517	1822463762	1822357226	1856206458	1850624095	583071241	157206792	154266967
acetylglutamate	N/F	N/F	N/F	N/F	9455801	8899645	9065258	9261864	8022550	10116100	4700899	8119480	7406246	4422771	6025081	4438278	8593861	8739296	8594866	9416429	11097953	9751335	7412776	7838748	7965190	7634897	3569882	1441038	1538666
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	N/F	N/F
acetylmethionine	N/F	N/F	N/F	N/F	5679839	5339031	4769102	2664698	2447223	3560454	5388767	3893539	3173968	N/F	N/F	N/F	3155143	2832392	3455425	3774987	4909835	5857778	1655418	2548953	2773962	2324755	870993	N/F	N/F
acetylserine	N/F	N/F	N/F	N/F	116596655	121870041	138333363	111288732	99961937	118483142	113716360	109353263	109297600	34760008	37210283	29572035	114298285	107496886	114116732	120641169	141850543	130639261	101313698	104474147	105169222	101635536	61756786	16571908	19519313
adenine	N/F	N/F	N/F	N/F	106309772	122043303	102876535	91668564	88398737	69713234	144134388	78409229	106234742	111647667	90934343	120432548	60125729	123522000	49744460	47987946	39682128	254068085	42722683	86227625	124591492	182896017	41503944	5618360	7949316
adenosine	278510	N/F	N/F	N/F	1529463	1567424	1592490	1651766	1229551	1325604	2451745	4176889	3294873	2226916	1399682	1834277	4103533	4468346	4629462	1482673	662659	1275619	1533595	2169579	2542243	3252489	853400	519621	N/F
ADP	N/F	N/F	107084	21423	39249725	41518647	41055310	42822063	38679283	45132416	44429888	45583630	44514252	30844980	30074585	29463650	41840577	45603070	42668618	41074784	44632506	47177837	34983048	40718356	41226156	36939130	12340473	3660936	3963730
ADP-ribose	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	99720711	102663545	99683297	5981205	5300980	6090739	2244211	1442005	1297854	202963	318606	219450	1181826	1224723	1117458	5080110	5031642	5022503	19649700	19719895	19605381	19099432	6919172	1616752	1603799
alanine	N/F	N/F	N/F	N/F	666655233	665408277	665280289	658477829	572344275	643821472	674667807	696576399	682047016	508783095	516241375	488821399	698041945	694632497	671071166	621728651	616871566	642959109	611662483	630592296	693878921	650031997	290714534	79856752	86620409
alanine-13C3-15N	N/F	N/F	N/F	N/F	4036517	2889448	3270209	4281280	3718536	4637419	2411179	3610871	2861194	4220284	3321178	3962022	3179247	3340847	4470507	3561445	4393581	4347259	3520092	3938011	2863189	3937376	888836	383019	321885
allantoin	N/F	N/F	N/F	N/F	18325705	17607334	14381759	20388463	15649192	16458297	15640694	16228890	16359571	15775670	13478839	14733796	16293846	16768614	18242557	16017946	15707127	15065674	16255159	15775962	15566937	14544622	10258209	2562406	2871696
Alpha-Ketoglutarate	N/F	N/F	N/F	N/F	54591076	58931555	56484436	73395287	57579433	77406393	23517706	34564533	40842085	32225808	40274046	32041627	36060145	36315754	39200730	79206464	87326231	84420579	59413926	50946200	52857810	47273163	20389381	6051268	4992915
alpha-keto-isovalerate	N/F	N/F	N/F	N/F	61725895	56188211	43109895	74044960	51429548	62666089	47049780	68999379	67178656	76957815	70202351	68743261	68756453	76115543	87017262	58414766	54957084	57631109	63609221	64625016	62090783	66234210	18652726	4260521	4520199
Alpha-Lipoic 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	N/F	N/F
amidoadipate	N/F	N/F	N/F	N/F	11683068	10367420	9570104	11550041	11320690	13126872	10387782	8893945	10216748	9743220	9609920	8581751	8652799	9285531	9803438	10756092	9450527	10421433	10400139	10300134	8853163	8487062	4934189	1148731	1362749
AMP	N/F	N/F	N/F	N/F	10325217	10495355	10176880	18536510	14432334	19909963	11912501	12132313	11481016	8606337	8991116	8040355	11402411	11423078	12828770	9415032	11038599	11782088	11253746	11508738	12194467	11130481	3538360	871827	1020132
anserine	N/F	N/F	N/F	N/F	10929710	10255350	7958186	12969385	8198978	9666914	8275310	8772975	10190126	9096205	8616001	7361519	9318828	9437237	12090080	10434301	9528671	7781830	9836711	9691145	9327235	8542869	2169393	266511	140264
arginine	N/F	N/F	N/F	N/F	10207316804	9171011733	7688591064	10309557594	7766483062	8386673085	8307810305	9356265754	9458110938	8856454385	8375447486	8271616561	9228610176	9464447202	10515461560	8580915276	8023189334	7920505100	8675794791	8803022085	8751862928	8722245392	3503038589	1435980180	1194066667
arginine-13C6-15N4	N/F	N/F	N/F	N/F	45241824	50917261	49799052	46049580	50537103	46824831	45268845	46444125	50726376	49325004	49824796	50081204	49843024	46527557	46989674	50964972	54824701	51099124	48631917	46655924	47964892	49506648	18627573	7796217	5961358
argininosuccinate	N/F	N/F	N/F	N/F	49956520	47404216	50877611	52456596	44386282	55199910	118081484	77898382	76249338	42841287	44247268	34934739	74305252	65026575	74329496	51662935	55103834	50948048	63185718	62963163	61329591	57622989	27296071	4357215	2809160
ascorbate	N/F	N/F	4761671	N/F	53846232000	54116132561	52163222218	53724219160	53863580529	54824055531	53095405615	52761493111	54476453774	53865361071	54706602570	53861904055	54746621833	52920673396	54700450164	57532368861	54770995142	52151853578	52638194010	53861470250	53706325888	51721252828	25150181441	10706722431	10499938458
asparagine	N/F	N/F	N/F	N/F	1363184993	1303516182	1261668170	1396278703	1319407945	1357690533	1327989418	1277133686	1301812591	1577321264	1508623160	1454953922	1291245483	1283276274	1350411101	1408724115	1263916322	1200609545	1346047599	1338244949	1369562627	1293121597	535969165	131327434	134154677
aspartate	N/F	N/F	N/F	N/F	286049363	270712007	250655738	265029681	207070941	253528082	511124635	195991369	188409024	288912398	274725302	260480597	180044551	186027454	205925227	224141106	211186462	218664016	248091967	248145545	244408228	244019624	120004093	55214798	52846972
aspartate-13C6-15N4	N/F	N/F	N/F	N/F	3537960	3810668	3948895	3562932	3509789	4533079	3472454	3771152	3809026	3386190	3824806	4098606	3995644	3739785	3495835	4178051	3637304	3369262	3859396	3347133	3914295	3908654	2035314	822240	792939
asymmetric dimethylarginine (ADMA)	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
ATP	N/F	N/F	N/F	N/F	382979797	311332447	334318352	551920425	444417050	564011376	391217943	530423007	515187966	503734646	505510427	487608910	546339764	520351095	563373236	484030323	515685357	447206039	455133417	501644611	480730440	327140479	71815871	16938504	11610810
beta-alanine	N/F	N/F	N/F	N/F	475755347	491650003	499100175	459448371	441381164	499457884	435194798	442937619	441106450	311618499	320045495	285064584	454758766	428892682	430386898	503825663	516333057	506020960	433398093	431660739	450146196	434901008	158700376	33708617	35438490
betaine	N/F	N/F	N/F	N/F	3400813219	3148230341	2762482524	3527886994	2676869509	3157732645	2852470032	3035959678	3007279943	2826150735	2628854300	2527136452	2926060018	2996557653	3400710604	2616301531	2506288699	2712572930	2816839026	2838560044	2902194691	2945571208	911630674	244333503	238505346
biotin	N/F	N/F	N/F	N/F	110380023	116995895	117590169	118866831	96411735	115576718	122226030	124861860	116699357	85762981	88061276	83329151	119860414	121049444	131037324	108165189	111460888	111993116	100708002	115999568	109373372	111566671	68948189	24406718	25295247
Butyrylcarnitine	N/F	N/F	N/F	N/F	313914156	302039243	287475112	327435780	254658202	308325579	379707831	518246842	506393571	167601052	178249183	159837101	536167905	559626885	546362597	306721228	312686759	334615460	338399006	355392022	341365037	349209050	115408862	30160252	31086539
C5 Carnitines	N/F	N/F	N/F	N/F	1366434922	1302121172	1315156517	1189559389	1006129712	1208039693	568782575	575102731	525669060	255821855	303367912	244106998	576522279	618348757	615804806	1156094515	1229666252	1327724456	882678737	899195975	891321774	900257104	312891377	80444844	82440227
cAMP	N/F	N/F	N/F	N/F	3378073	3348304	3444752	3741730	2753725	3876017	2943798	2374166	2222021	1872778	2193698	1631482	2156905	2206162	2017535	3025148	3493232	3749358	2515105	2699440	2656011	2868321	795279	40146	61490
carnitine	N/F	N/F	249161	123056	2008002046	1951758952	1901988229	2248758630	1898115366	2335634192	2081070949	1549625982	1502021148	1968511670	2161340715	1979380814	1467465419	1518187999	1580095950	1724007810	1726460427	1924692502	1817394790	1873515902	1853332999	1818859795	585821180	163576414	163531686
carnosine	N/F	N/F	N/F	N/F	119988209	101738864	82965941	126628109	94237341	102142744	83590083	86846259	90588960	79720577	74330217	70359161	81160752	90104928	99419404	102844493	98730209	90534367	92331054	92706316	93968907	91911256	51767831	14812561	11728367
CDP	N/F	N/F	N/F	N/F	2996733	3094118	3189621	2170583	2326382	2328446	1905020	2458471	2433590	2930735	2717355	2671806	2528688	3038452	2516515	2140708	2070293	2237848	2332326	2513820	2588035	2376944	867586	187671	245378
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	N/F	N/F
choline	N/F	N/F	N/F	N/F	15382817	13796483	11973468	29688763	24462379	27179440	16969838	28452871	29519958	62543312	55911071	54172451	34989117	36012326	40283523	21920232	21471072	21307113	26521445	28577447	31842979	31028241	10267126	3835969	5429026
cis-aconitate	N/F	N/F	N/F	N/F	36601507	34458785	36342918	42179890	33178358	39314097	11400612	28378570	29133908	33250932	37927336	33733539	30244754	30565465	37334750	31560614	36247700	35851547	34765460	36028681	33799329	30362023	11712647	3543477	2811569
citrate	N/F	N/F	N/F	N/F	1088424611	1081955468	1149163414	1171737108	1032303807	1171447926	408268237	821934832	843104528	1004666285	1066552274	1015264680	845472445	864197044	983286148	1034195515	1127326937	1051373038	934489371	1009265694	971189623	938601219	215639903	6281428	8031007
citrulline	N/F	N/F	N/F	N/F	57190575	51091343	43651557	58725909	43130915	50174299	59823735	62020345	57070448	69844161	56519747	57187375	60141752	60124180	67955733	44258367	40912033	43065384	49369757	55811981	53102501	53500364	25592955	8078380	8273701
CMP	N/F	N/F	N/F	N/F	581959	570239	646564	294352	301095	401756	440544	487943	450387	427013	362954	434877	1036870	565738	575801	299149	311495	367431	475312	461497	482099	442336	193753	47744	42743
CoA-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	N/F	N/F	N/F	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	N/F	N/F
creatine	N/F	333470	669048	315077	26425465651	26484295833	27110664971	24860026860	22523759670	24723569391	26628876158	26642569813	25511240949	17011224333	16790989100	15933111899	25759770751	25815684203	25763664649	23821555292	25012117418	25531094430	23359616203	23671445679	24739829633	24556835868	11687944098	3539214431	3837196583
creatinine	N/F	N/F	N/F	N/F	523742755	458431596	403449839	551551215	373551460	464469067	403968129	442656912	426802301	395073686	379903003	372215892	417319667	459048347	525988440	445422838	412796869	415109977	419561853	426573903	436541659	437531334	363333283	115880074	121601519
CTP	N/F	N/F	N/F	N/F	44375965	36107913	44397124	38596877	32364325	38933608	27144681	36982292	32336136	51723155	52607319	51711963	33761498	39734880	38188670	33248078	34167895	34299979	32986041	40288660	39830933	26896884	6348249	1843727	1326006
cystathionine	N/F	N/F	N/F	N/F	231037427	238148487	252497752	161350841	155544217	167781824	237339013	173560642	142935751	117912235	127986952	128356053	160274922	173767458	150277035	152327516	165470543	200313894	153120618	165325324	176807538	185190052	58210723	6159055	5581978
cysteic_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	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	N/F	N/F
cysteine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F
cystine	N/F	N/F	N/F	N/F	18358822	7201962	8533744	33954317	11672769	12387950	16847432	19299060	89266182	28226181	26504288	16797612	52866407	18398337	72868782	64051977	33390807	6872426	92312391	35895014	17577854	8011636	10472626	6281701	4437782
cytidine	N/F	N/F	N/F	N/F	5239633	4294143	4256450	1468831	1006249	1077168	1789484	5452913	7334953	1421589	1288319	1300358	8449075	8058903	8854156	1000449	761885	1039393	3845664	3630268	3598929	4068227	611887	89321	N/F
cytosine	N/F	N/F	N/F	N/F	24280283	25609134	24507904	13591884	13906147	10977234	19773588	11833972	17347501	27514052	20102453	27476765	10705843	16229859	10749295	8762119	7200795	35077741	9580298	16560328	20519301	29564581	3531529	560731	604835
dATP	N/F	N/F	N/F	N/F	3250182	2967932	2852276	6285766	5144525	5942858	4897941	6091191	4892351	5752775	5841424	5470759	5304177	5551118	4824658	4813289	5033489	4902042	3756465	4847881	4741682	3629079	741726	159931	N/F
dCTP	N/F	N/F	N/F	N/F	4133526	3058222	3594377	1639799	1390777	1653611	1319637	1813178	1487003	1888186	1813672	1947969	1617650	1683676	1718527	1460173	1524845	1469597	1730745	2002556	1924531	1276721	290064	61976	N/F
dCytidine	N/F	N/F	N/F	N/F	21377573	21674661	19247742	16537648	14251368	17813428	34325760	34578938	33160481	17640658	18544492	16910272	37202173	37636352	37618379	15365524	17704747	18516330	21817895	24440040	23837901	22982080	7440902	1630615	1567730
dihydroorotate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	24362822	21663881	19141309	33884145	22573194	34772895	41179524	47059799	33938856	14226446	14173966	14805173	21105656	24712735	36277105	15015400	21876755	35158993	24467933	26043784	26926741	24552408	7229229	1390585	1323054
dimethylglicine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	22501478	N/F	N/F	N/F	18585916	18856171	34666995	N/F	N/F	18241619	N/F	21029394	18683498	13678417	N/F	17223332	28692988	N/F	N/F	N/F	N/F	N/F
dTMP	N/F	N/F	N/F	N/F	546077	656398	466311	1238174	991877	1014296	1179957	1211821	1177127	1076561	1183762	997855	1015280	1077265	1179208	842595	814510	1133082	792200	1105698	980610	733342	219268	45994	29229
dTTP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F
erythrose_4-phosphate	N/F	N/F	N/F	N/F	793648	1132471	812453	1393033	1116074	1349508	N/F	1361619	1268700	1099006	1444040	1226148	938400	1240661	1125206	1141983	926577	1360566	1243207	1138406	1274866	962967	N/F	141303	N/F
F6P_G1P	N/F	N/F	N/F	N/F	24065610	24655052	23794849	30888087	27625084	28695807	24820890	33515518	31335751	38437630	39607157	37116931	31544119	32930629	31637332	27541389	28822676	28941752	29918593	30426758	30615140	30009005	9394843	1377215	1487396
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	N/F	N/F
folic_acid	N/F	N/F	N/F	N/F	11437044	9451319	7746180	12195414	7870451	9848114	7084950	8881493	8284590	8236406	7857664	7466426	7842769	9239187	9933394	8772248	7642600	7791107	8465143	8816332	9209424	8831236	2685077	660256	453565
formyl_methionine	N/F	N/F	N/F	N/F	11916723	12352309	11463445	11144596	10127211	12134019	11952309	14799493	13561179	8313276	8570584	7432908	14258541	14600079	14915788	11541288	10930802	12274588	12123671	12183917	12274291	12555861	3952918	1062902	1229558
fructose	N/F	N/F	N/F	N/F	21118851	18898632	13844713	28840574	15892721	19558924	13063593	17619674	21608872	24261112	18107104	20143712	17114176	13732101	24895260	19512534	12330649	12178632	17567123	16007395	18180060	23307495	10462936	2427143	3531795
"Fructose 1,6-bisphosphate"	N/F	N/F	N/F	46587	48483185	46060867	45054998	58051393	49002739	60190684	60981042	71598202	66631304	29649233	29935295	29690901	67107262	73055530	74599531	43767517	52142611	57415637	44505244	52809688	52979740	45393153	10416371	2673898	2714551
fumarate	N/F	N/F	N/F	N/F	103668378	100590019	92784461	114085319	100207406	117663683	152616128	72495087	67481585	51909555	50810740	45928295	62399437	65157849	64034060	127736780	135239855	139038143	87189720	94931905	94405506	83932843	41297736	18790670	16269149
gamma-aminobutyric_acid	N/F	N/F	N/F	N/F	264613289	251895432	260631221	251638225	216580635	257684954	165155523	270524381	293788461	182045549	200284974	172129930	296629095	270942081	291834073	258505521	275142264	208941870	264682896	245660514	256853135	249733809	60552754	22463127	25468216
gamma-glutamyl-alanine	N/F	N/F	N/F	N/F	2533070	2440091	1649484	3028233	3934630	2452823	1336969	1889754	1527348	3145454	3428881	1602702	3803173	1541651	2603929	2321618	1899796	5819202	2338237	3219283	1516151	1276551	481996	172418	332987
GAR	N/F	N/F	N/F	N/F	72912474	72090092	86111131	459576	347934	364754	143889	120857	67918	N/F	55664	N/F	91634	155161	83784	259258	305420	285497	13458760	13117997	13449900	12892341	4724743	1079444	1036874
GDP	N/F	N/F	N/F	N/F	2360171	2452199	2450740	3796520	3292509	3718245	3372681	3727861	3757618	3243067	3138837	3006859	3466363	3969022	3615674	3416868	3338037	3245118	3021220	3287375	3278524	3050017	1114179	322454	318254
glucose	N/F	N/F	N/F	N/F	111092549	108568028	87301802	118503603	90134234	102818054	77382765	85483868	81007751	108686378	106537169	100734333	74797110	88245034	94723538	84503194	84903743	89232568	88240810	90024101	92006477	94588884	37487247	20522513	21987985
Glucose 6-phosphate	N/F	N/F	N/F	N/F	23883774	23982552	20295876	33551263	29158813	32714392	23634736	33704718	30750085	30549261	32855558	28795599	32454596	31602507	31047750	28302642	29042513	29337431	28140774	29141148	28863418	28128498	9902830	2831456	2604025
glutamate	N/F	N/F	N/F	N/F	1551768069	1558904960	1557690654	1482362118	1236518093	1578527854	1273911799	1151012271	1154936613	1471033650	1518848624	1395792735	1205430150	1197415742	1238151373	1367591413	1383649039	1455381564	1358065563	1380356679	1358654981	1364928896	550329692	230003256	230953009
"glutamate-13C5,15N"	N/F	N/F	N/F	N/F	3743714	4302242	4111992	3460394	3603823	4259184	3947723	4384760	4446987	3893921	4178794	3775266	4532539	3937647	4262182	3995163	3933839	3948158	3797354	3805189	4250793	4178947	1523858	516551	708741
glutamine	N/F	N/F	N/F	N/F	8292558052	8139224725	7671165900	8701759747	7630375974	8159211328	8630797442	8698129205	8715611640	10727146158	10152225639	9864737900	8750548393	8724253034	9225457716	7797552181	7418789610	7311264298	8304572189	8682032582	8525729285	8455900365	4262799918	1528989346	1469299399
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	N/F	N/F
glycerate	N/F	N/F	N/F	N/F	81735074	84548671	77507832	78918548	80002632	82335862	82756593	85454222	85187773	75129381	88670536	84185251	87524890	87563196	93919922	90367859	90846527	86667923	83380995	83484089	84533268	86294948	26082185	6205565	6148133
Glycerol 3-Phosphate	N/F	N/F	N/F	N/F	13671355	17021535	15321869	19483160	18685846	22721271	24530904	23277336	24397897	25725917	26908690	24808589	22652243	24484081	23655102	12877041	15173404	14238749	20425381	19099663	20179222	20016161	7336330	2485223	2375114
Glycerophosphocholine	648333	371882	513213	311345	3475281082	3184925006	2725504686	6417197399	5174208290	5850871873	3690610438	6080862090	6534081507	12708111889	11392511612	11102867504	7317914362	7255959668	8039647212	4685966406	4569434022	4550380799	6000069342	6125413054	6300838756	6183646211	2265864048	550045637	566457463
glycine	N/F	N/F	N/F	N/F	38294806	38060412	41024621	40562625	32323063	37589141	44820788	44044906	45522717	49629577	48558298	43843874	47878553	47296877	49814423	33443251	32165197	33286914	37777702	41856393	36707624	40791778	12969103	4059901	3748977
glycine_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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
GMP	N/F	N/F	N/F	N/F	401338	326533	303745	844650	641448	857542	653688	847369	868402	704375	656981	633404	819438	848700	940124	686752	627882	625817	710771	649764	741184	634493	239590	70470	58573
GSH	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	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_Ellmans	N/F	N/F	N/F	N/F	668257133	692364359	690829016	755682110	645389879	805708465	463925734	496263324	457682576	594590390	605756670	559548840	449152387	460827672	460597037	646800757	681967483	739197025	563524352	588663448	591771541	605831615	125831872	20642384	19592718
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	N/F	N/F	N/F	N/F	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	N/F	N/F	98209195	100171622	85927577	109538109	99868500	142704766	13267791	17324859	42907419	63985051	65869812	58846576	41173760	34828721	52359650	68912488	94241058	84645275	80777792	71226844	69103709	55574959	19478626	5770949	5213280
GTP	N/F	N/F	N/F	N/F	12965432	9738178	9749045	32542224	26112373	32954563	19860551	29404445	25502226	30793710	29797606	31857988	29271092	30852424	30864675	28464098	28767447	24976555	21477484	26424119	26310954	15672530	3653630	1284876	781657
guanidinoacetate	14973	N/F	N/F	N/F	1922515	3367130	1711363	1268642	1734156	1808008	2104260	303803	1444864	1385203	1137776	980151	1167170	1372272	2044994	923211	1391032	1727476	953248	1384901	1804561	2033596	228336	63247	227226
guanine	N/F	N/F	N/F	N/F	9890011	11855309	8376532	13321498	15683927	10884349	19804414	11943487	18349108	20644844	16242194	23345659	10244161	19126453	9381330	8108665	6510150	39852162	8241050	14373255	18659928	26607891	5938950	905196	1283601
guanosine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	2223337	N/F	N/F	N/F	N/F	1553828	1884877	3279826	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
histidine	N/F	N/F	N/F	N/F	2517089043	2344460663	1986708183	2620048404	2083369147	2209220366	2404842445	2587235240	2417844647	2926232567	2648405679	2658641184	2464164903	2586586175	2891877686	2002378344	1782759978	1862806244	2277287877	2397547924	2411800072	2439415569	1137263256	326783207	268592077
histidine-13C6-15N3	N/F	N/F	N/F	N/F	93136904	99102253	92551267	93414721	103445515	91064490	80120875	84981056	85694378	103211760	99978117	103107631	80937663	83890944	86327951	93006540	96528165	91527764	88136308	90915660	92837641	86220596	44986857	13366585	10779391
homocitrulline	N/F	N/F	N/F	N/F	7197953	6672028	5949669	9249221	4937016	7265392	4364177	8948381	9385311	7936083	7921678	7362702	7283630	9923007	9726109	6615864	6006662	5336236	6199048	6703188	6680437	7051472	4290924	1351396	1080509
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	N/F	N/F
hydroxyproline_gammaALA	N/F	N/F	N/F	N/F	217517889	220219546	211759739	220018284	200481702	216954304	252190633	215259905	212706442	264477034	263239179	255652836	212772325	221974048	220827983	192885803	194635552	202284046	204298112	215540372	216731917	223149133	91959521	27237356	28118054
hypotaurine	N/F	N/F	N/F	N/F	75675175	89430562	89107341	77012550	79097593	90682244	113557070	114908837	79785094	59026195	56412164	58866901	81961114	76181081	72831821	67074907	88366325	94329254	74978384	83237369	78584042	82594954	28085898	7820461	8245868
hypoxanthine	N/F	N/F	N/F	N/F	979885	1116742	843051	1181253	1146235	1438392	798895	1038979	1894020	3015300	1392600	2595378	1517516	1736638	2360594	1540866	927494	1052051	1495660	1523314	1705557	1380013	669533	206860	245936
IMP	N/F	N/F	N/F	N/F	2920403	3184690	2588406	7410780	5469997	6847187	1748087	2804253	2749055	789053	1004128	841026	2872137	3188279	2619111	6169422	7028572	7139059	3220817	3810648	3857016	3416066	927527	308533	165899
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	N/F	N/F
inosine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	1000385	1880118	479623	N/F	N/F	1714828	1580349	1753910	N/F	N/F	N/F	682326	N/F	N/F	N/F	N/F	N/F	N/F
isocitrate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
isoleucine	N/F	N/F	N/F	N/F	2408601175	2211617093	1903522667	2504002010	1681485652	2097375040	2313371851	2732010946	2537773877	2477880626	2284266397	2251778448	2287434026	2737859768	3055355722	1781729349	1723952443	1884708063	1994526378	2188093052	2248082639	2342698259	596866734	121310520	136192753
Isoleucine-13C6-15N	N/F	N/F	N/F	N/F	47186330	50372006	44341356	48624596	49395623	50265661	45639733	50838948	48620219	42564598	46006865	49775745	43912969	46572230	50274096	47926742	51594991	50074047	42935725	46296138	48260975	47995933	14063518	3228653	3869211
Itaconic Acid	N/F	N/F	N/F	N/F	136900983	150431791	145323452	125100809	142003742	119438269	195941747	168245924	158831631	107496146	120084933	111080733	122246550	138271389	117486183	111080376	122967359	191016208	114367371	118194598	142594057	149444715	69904321	16028496	16954176
Kynurenic Acid	N/F	N/F	N/F	N/F	9465362	7395539	6614726	8209780	4937575	6756358	6830764	8682267	9037116	4333226	4317559	4192014	6857821	8429969	9085155	5568932	4946257	4647226	6023199	5632510	6450860	6714957	2544822	1085040	858986
kynurenine	N/F	N/F	N/F	N/F	75016079	66467481	56101614	76859003	51647657	66048881	82173457	85445615	81859727	77051459	70349687	69877086	81508994	82427439	98389382	53436231	52119177	57062530	67786408	71610551	68668333	68601083	10835291	1834821	1924038
lactic_acid	N/F	N/F	N/F	N/F	15405486488	14213866378	11508193639	15383890788	10914663779	13000598422	15590509681	14557376754	14131311603	9035354771	8290002095	7964944936	13482551940	13891459667	16359904505	13749188084	12828206033	13970471277	12902553226	12964378817	12672644575	13074689811	4840853997	1330987893	1357060359
leucine	N/F	N/F	N/F	N/F	2443529260	2176560232	1888163025	2416895327	1653209554	2083016591	5537092061	2793132657	2546020229	2534901818	2461219328	2336185025	5232827289	2789693328	3173176750	1683235880	1678278417	1861928929	2070373495	2273971198	2410945161	2273375392	604335194	125951581	133835332
leucine-13C6-15N	N/F	N/F	N/F	N/F	50038619	53970099	52811365	51238662	50764436	52835288	51211871	51781862	53175040	52191582	52458059	53963869	53216957	52299169	54080588	48540483	52726229	56866360	47089748	50576082	51552765	50080660	15240794	3348160	3916100
lysine	N/F	N/F	N/F	N/F	563695062	492712405	395376304	600669490	403970635	449568739	496063962	584766348	608562702	605025662	555010753	527554794	607215736	603354356	741851692	462402433	420589653	394769599	511286511	542023333	516124531	492339519	118899788	31193961	21687421
lysine-13C6-15N2	N/F	N/F	N/F	N/F	15798736	17708291	16529882	16392581	16284781	16023526	16239587	17119622	18331638	17412068	17181926	17521371	18173835	16804008	18502897	18244051	18826395	17823526	17083163	17686341	16505738	16587034	3742729	891144	686753
malate	N/F	N/F	N/F	N/F	1032761024	1024625757	998725064	1223792901	1095414248	1275395778	1582133004	760745920	725570332	542279554	588637919	520331288	698419726	678223609	672459100	1347973322	1433662473	1451541867	1017835990	1001231674	1002091784	960845063	481491349	222479332	196178881
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	N/F	N/F
methionine	N/F	N/F	N/F	N/F	1021209398	922245412	819888654	1071498992	776073175	929195870	1086007252	1189139391	1160901803	1200278168	1108121494	1076446903	1169877615	1276680412	1376825815	773536547	735793152	871498036	900068892	1008069250	1033263966	1047379360	385515643	89861261	96368185
Methionine sulfoxide	N/F	N/F	N/F	N/F	96825430	89758056	72554196	92407910	64831320	77780778	81385849	81952902	93955641	96245692	91241888	90337872	91122811	100153461	104672055	78514402	73585396	79852128	85902231	86374106	88238194	81307588	15218065	3377535	3369243
methionine-13C5-15N	N/F	N/F	N/F	N/F	54729172	59328213	56959087	56230486	56169570	57138112	50127914	55346540	56252413	57117207	54587937	55440139	52772747	56067631	55566062	54215826	56257782	63957056	48281989	53796036	57082945	58027509	20433926	4702682	5133777
methylthioadenosine	N/F	N/F	N/F	N/F	745488397	619084954	546431243	683628041	468054185	609622203	573896031	600522341	564756767	341415207	336215071	313050980	546845251	631915599	695334237	550211077	549774444	582104456	524366387	570834478	591385730	576977769	231210451	60404524	64329925
myo-inositol	N/F	N/F	N/F	N/F	881427641	889254556	913908127	900212124	748522063	905318277	814555450	767959718	777769566	794204315	797111729	770339464	751841919	759843241	794395641	852833676	869523820	911223782	875521650	832725665	832974004	786940168	260103651	132611586	152414774
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/F	N/F
N-acetylglutamate	N/F	N/F	N/F	N/F	9455801	8899645	9065258	9261864	8022550	10116100	4700899	8119480	7406246	4422771	6025081	4438278	8593861	8739296	8594866	9416429	11097953	9751335	7412776	7838748	7965190	7634897	3569882	1441038	1538666
N-acetylglutamine	N/F	N/F	N/F	N/F	11098240	10608411	9945203	9936109	10814590	11522724	11966663	11154091	12778859	9554416	9817936	9520999	12519173	12693193	12552998	10110995	8829250	12188978	11765558	11295423	11119450	9987700	5468283	1612564	1639573
N-acetyllysine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
N-acetylmethionine	N/F	N/F	N/F	N/F	5679839	5339031	4769102	2664698	2447223	3560454	5388767	3893539	3173968	N/F	N/F	N/F	3155143	2832392	3455425	3774987	4909835	5857778	1752811	2548953	2773962	2324755	870993	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/F	N/F
N-acetylphenylalanine	N/F	N/F	N/F	N/F	2144514	1462281	1713744	2057991	1046279	1743719	1295888	1898486	2153117	1157420	786550	850209	2062899	2158617	2334993	2091386	1096728	1682631	1501209	1453456	1777799	1555961	646005	98357	249975
NAD+	N/F	N/F	N/F	N/F	475226146	483253251	499713456	497179793	462563019	526957496	459076420	487094743	483757639	405485773	398632216	367960995	493695011	470670772	511309199	466286642	486714757	508677543	431802721	479026101	481853134	449020027	157815928	47022040	44421542
NADH	N/F	N/F	N/F	N/F	5419885	7433797	9519933	14660178	9959979	14926619	10191679	17052439	17922081	11040512	10583363	8328629	22570614	17546537	21931233	18795574	24739014	16459606	14851836	15384600	12026104	11698140	3169867	1579416	1286013
NADP	N/F	N/F	N/F	N/F	12699526	10805490	10650440	11188227	10189935	12396119	6123167	6997406	6430494	8192144	6906267	6626873	5130930	5401066	5631350	5944357	5808725	6710315	7602037	8172825	8228240	7682431	1886598	473993	362586
NADPH	N/F	N/F	N/F	N/F	6634927	7970935	9370259	9515255	8238826	10908927	7968776	10296049	10332048	14912783	15003640	14952217	12181282	11997375	11847896	14809100	15782497	13618813	11403708	12050383	11614822	9607989	2951328	844606	609766
niacinamide	N/F	N/F	N/F	N/F	565242458	487843656	438186162	625925437	430810597	528958265	453521211	404272763	363020541	444485026	400631389	393089697	323310797	386875805	422793262	268932743	255396969	266867157	303333630	361830811	374890686	354628773	155855366	41614800	44997676
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	N/F	N/F
O-phosphoethanolamine	N/F	N/F	N/F	N/F	3153785	3474710	3407766	2870857	3237851	3574694	2612508	5737709	5111836	2853996	2734661	2826914	4350723	4632010	4384421	2732354	3182599	3109547	3354631	3562165	3326651	3216644	1152883	212712	306109
ornithine	N/F	N/F	N/F	N/F	106727435	92826466	78511173	113553098	78667607	97736975	97444567	104813625	97846917	98054041	94339237	81649233	91443101	101718807	113549783	94760131	90946756	87748516	96521271	99339747	96219644	96594251	34688972	7956289	4919227
orotate	N/F	N/F	N/F	N/F	7948415	6861503	6310786	11647850	9415048	11164394	4028730	3680389	3348964	4311666	3798583	2867290	3642588	4885947	4753637	14961985	14569474	13240814	7039685	7111007	7735080	7653880	3013558	834753	676452
palmitate	N/F	N/F	N/F	N/F	64312335	63943215	65724595	63993499	67056050	64393891	64913930	36007978	38831696	53284929	57772070	92440284	33304284	30793413	36218825	112721683	84092804	76193901	55692200	59783632	57973269	60270034	30959289	11952417	19024883
p-aminobenzoate	N/F	N/F	N/F	N/F	3041251	3392171	2070015	3156520	3514208	3027331	2234115	2568606	2422879	8010003	6417954	7001451	3273112	2733729	3056129	2505513	1648285	2401180	2738867	3157837	3294290	3289338	937250	N/F	200042
Pantothenate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Phenylacetyl glutamine	N/F	N/F	N/F	N/F	2108158	1560590	1460037	902599	379000	609299	1254262	1715101	1269341	408431	428354	N/F	1109556	1289085	1232158	549410	486874	794855	N/F	N/F	N/F	N/F	N/F	N/F	N/F
phenylalanine	N/F	N/F	N/F	N/F	348704935	331190100	296492287	398349726	279110643	311909166	459298188	477299221	442772652	457677228	413137676	427831241	468901668	541016946	530335444	274124688	261219916	276870172	374857438	395356863	356760535	386109829	192337693	51356585	51577240
phenylalanine-13C9-15N	N/F	N/F	N/F	N/F	148603028	168532417	162962710	159483963	166574734	159991253	150913052	158547416	161927040	158671242	158180919	159993002	157434313	159433765	163830136	159731820	176348488	169089808	141187943	159973581	165374880	157144003	53296730	10944695	11181686
phosphocholine	107343	N/F	N/F	N/F	36985306901	36334656698	36170903994	36326216649	33508130718	39080977158	33165051552	34282515536	32863405546	33433985008	33785414314	31685249439	35891498098	34181074752	35362669570	33927500713	37378833239	40199829509	33009698829	35407343652	35016316605	34597876638	14072698235	3714117467	3842886180
phosphocreatine	N/F	N/F	N/F	N/F	1176857331	1228908612	1220666007	1311046750	1211937575	1435955419	947178277	958939785	982141734	1154128770	1214318864	1191676274	1001181755	1020118474	1053136381	1213261659	1367176310	1369123836	1169920871	1128188262	1172427526	1120395614	442315472	129898627	123679882
phosphoenolpyruvate	N/F	N/F	N/F	N/F	63932614	59070135	65579759	63817023	45246508	59881402	60315237	50990068	49396304	26385098	27157573	24007621	44572775	47341337	51220247	54103477	55056636	53273136	52315752	51326361	50370065	43840205	5584813	589521	486803
phosphoethanolamine	N/F	N/F	N/F	N/F	3460052	3388020	3411914	3479203	2969103	3579186	2551607	5780654	4883515	2848395	N/F	2889552	4088910	4381672	3907434	2777610	2886701	3290527	3026046	3514190	3033149	3562482	895257	234275	216163
phosphoserine	N/F	N/F	N/F	N/F	537486	605998	544543	515609	309404	486165	1318329	348027	543318	472015	895938	683125	623851	803640	754212	460311	345985	508130	551097	784964	598476	381323	169532	32682	27177
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	N/F	N/F
Pipecolate	N/F	N/F	N/F	N/F	14006888	14688458	12283267	13654658	9289248	12739514	12691813	14944590	13431528	12604751	11282958	8160327	13852254	16086983	17482082	11782052	10672357	14096459	12985661	13044937	14031187	13909744	2916914	548347	645780
proline	N/F	N/F	N/F	N/F	7904167959	7636825122	6854867868	8232922352	6626677037	7976989626	8216139981	10050088190	9822402422	9270459770	9581766100	9403689401	10479460181	10487527258	10864642998	6766003910	6726154916	7255610425	8300349594	8698775695	8602889564	8416506291	3076435567	724731267	763950823
proline-13C5-15N	N/F	N/F	N/F	N/F	128938631	139075093	125391544	126973340	135885004	135215648	124950759	117699435	121461621	115845915	116735691	123755124	117179568	116093238	117976400	133035998	142386276	141951554	118549945	126471712	124969826	121519605	48920818	12280884	12881899
propionylcarnitine	N/F	N/F	N/F	N/F	331560646	305807634	314059103	309011016	248550878	300153605	217209985	133844729	131238155	78116418	83080521	70120884	140292890	142205394	157899227	267543147	293925240	298404368	212135974	205107937	207909286	215185336	107160463	35081335	36596386
PRPP	N/F	N/F	N/F	N/F	777135	950335	677494	375775	425020	296705	552379	419952	228660	498314	336342	567289	168765	612094	144631	108016	96469	1119494	150937	370261	627139	495897	N/F	N/F	N/F
pseudouridine	N/F	N/F	N/F	N/F	6672575	5832326	5185046	7528707	5070032	6106582	5234482	7894553	7404849	5024653	5018843	4510529	8090570	8250245	9100535	5452873	5471872	4832380	5886367	6321758	6080238	5871371	3289001	994145	1208712
Pyridoxal	N/F	N/F	N/F	N/F	54557491	51739043	52200278	57557628	41146676	53281316	51296622	51825753	49226745	40338337	42275712	37619977	48309881	52395126	55400066	45553071	48824839	56879390	43973821	51114030	50278901	49858161	18287633	5234948	5597915
Pyridoxine	N/F	N/F	N/F	N/F	1281810253	1128445586	941122827	1320230106	886214956	1085750999	954592605	997516472	961751767	948827281	888752601	835411368	962552680	1064738505	1192740034	1026805474	982354383	1067533885	984238161	1025987726	1031880582	1034305198	351190037	99378197	98520455
pyruvate	N/F	277910	N/F	N/F	62610947	55023213	51343929	60000350	49546749	49654037	88171456	50378017	43503016	39554889	48883866	36219104	25588837	40954209	50829352	46488205	50795289	62412233	43131552	51431657	42105478	66969480	32175254	16431807	16215611
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	N/F	N/F
Ribose 1-phosphate	N/F	N/F	N/F	N/F	3257940	2851786	2685261	4385907	3151431	4571996	5620387	4267174	3550374	2038259	1948315	1957142	2999647	2979209	3370457	4016335	3963526	4760193	3712176	3509104	3388433	3560778	902989	218410	223432
Ribose_Ribulose 5-phosphate_3Me-Lys	N/F	N/F	N/F	N/F	5968196	5699206	6016002	5277607	4344241	5376015	4730051	4422655	3896514	2710709	2278730	2247830	3427757	3674565	3977917	4415224	5252675	5998648	3987850	4863559	4585304	4331931	1338326	279063	222671
saccharopine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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-Homocysteine	N/F	N/F	N/F	N/F	18360281	19065657	18188915	15814369	16563891	18975853	7835915	7760935	10284200	25546107	24833464	19094334	19279312	19151585	13434294	15919567	16716191	16403520	15690015	16948183	17188707	16774470	3075801	564109	628388
S-Adenosyl-L-methionine	N/F	N/F	N/F	N/F	539352822	547802197	540700331	530461098	496316622	548886377	813499661	1005209056	1021134351	1467990851	1389678575	1376119035	1058369539	1016892795	1047191368	455015833	486097482	459552298	797717445	803812708	824368415	822520478	515857874	206475759	169973552
sarcosine	N/F	N/F	N/F	N/F	5300989	4287906	4030059	5341669	3084662	4988355	4249574	4161908	2786957	1810106	2245408	1894485	3392619	4237950	5052257	4175843	4304253	4862017	3051197	4136354	3858661	4608761	1341476	223775	195719
Sedoheptulose-7-phosphate	N/F	N/F	N/F	N/F	11013119	10843679	11071632	12530857	10894976	12616714	12008607	15159571	14982269	12999190	13725132	12282475	15887277	15877810	15451466	11546716	12837382	12625888	13442893	12893905	12905799	12797492	4478806	694211	510075
serine	N/F	N/F	N/F	N/F	94619200	92124024	82872707	102763334	91696321	98415662	129885424	113169419	122610758	152544559	142561090	144502949	121556984	122811536	136017322	86543088	75665704	74870438	106365502	109938314	108790423	106797105	31935199	7025577	7295652
serine-13C3-15N	N/F	N/F	N/F	N/F	441031	227625	991629	902096	943757	1267511	1175889	540478	1795485	1012646	300025	621700	641563	814204	698201	1091173	242989	1060421	1169026	965568	597894	1253121	268656	78853	22270
S-methylcysteine	N/F	N/F	N/F	N/F	1360056	1191220	701234	1413545	706504	1130586	1529763	1527532	1053116	1117547	1110997	1141499	959469	1126613	1470815	995089	909506	1331061	1136346	1159198	1049698	1055389	192103	N/F	N/F
sorbitol	N/F	N/F	N/F	N/F	198873361	173133645	135595620	203453163	147188447	166265322	141029186	153815206	154165769	159007268	139827359	139404862	147906976	159630331	172854612	156347326	143398825	146273753	151565392	156642914	154949920	156106275	55609726	18190144	18039608
succinate	N/F	N/F	N/F	N/F	76909036	85127302	68782096	100504044	54589457	67081185	58929063	61118864	64305486	61720774	67643202	54954191	57495567	68126128	78267601	85760793	67230344	72967746	75949477	75800698	67647157	59807111	18767351	5977721	5474846
taurine	N/F	N/F	203999	69195	1401515517	1477151870	1433771565	1460657106	1282390586	1498820404	1337131727	1348592904	1325793261	1063579648	1127306700	1040016653	1378599592	1327915871	1353404540	1383469903	1432635250	1461102014	1311820469	1321477578	1364476162	1293493908	529342047	186808081	175287444
thiamine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	748578125	636945574	523339508	769188874	508169060	629464410	658438360	644376028	598868428	899275699	755088116	705655031	574115905	650955701	804147958	554450624	514547853	523028356	553075972	623806035	685151273	653171712	149369796	33198400	37932746
threonine-13C4-15N	N/F	N/F	N/F	N/F	11837628	11196326	9810208	10143751	10139126	11717164	9648241	8475132	10339312	11046760	9241604	8325293	9930870	9824530	10884586	11322714	11494226	11344749	8847371	10662631	9854536	11172450	2515219	467412	661458
thymidine	N/F	N/F	N/F	N/F	64168	80433	34744	66067	39521	32932	92123	99272	83481	169529	124769	112322	104176	108949	102423	55338	54429	40232	81890	49109	81869	92380	N/F	N/F	N/F
trans-urocanate	N/F	N/F	N/F	N/F	44256110	46648321	34464098	61008235	45162684	70637128	53090425	35884638	30599132	41755619	29969247	36025789	52344474	48587267	40282116	91840945	42058415	59305512	38992923	46584166	47899087	46854302	14892266	3944086	4191597
tryptophan	N/F	N/F	N/F	N/F	550000381	484278965	417767122	552505114	400856322	476987425	608786502	677310801	698646237	708978340	628589128	619818789	676997183	712417640	780565903	409468092	374820236	451424229	546482081	551907700	568325388	571745841	167266087	36996194	36624118
tyrosine	N/F	N/F	N/F	N/F	1003787669	935751329	802578581	1029875303	767283377	907788823	1172363019	1156699711	1125289108	1026965051	1079330087	1053203312	1134905779	1201433628	1294739460	811867312	751814219	821774180	952627318	1008122973	1014437531	972169799	319691663	86700839	89327888
tyrosine-13C9-15N	N/F	N/F	N/F	N/F	42197687	45778403	43020521	43010485	42473059	44769411	42275909	40579845	42623315	37863328	42978962	43454758	41431981	40501455	42879394	44576997	45146131	47686811	40070861	42338928	44010906	41279030	12916565	3450776	3362529
UDP	N/F	N/F	N/F	N/F	29709046	25944443	28564471	20688590	17099345	19644487	11823930	15845089	16805656	17496076	17579281	15642118	16627758	18093267	18340589	17192686	16223267	15267074	18108691	18589413	18997112	15371165	4014292	902794	885157
UDP-GlcNAc	N/F	N/F	N/F	N/F	139166523	144233578	138080449	161286056	160918261	176403508	147380436	168632077	170687506	205203762	216679011	207765738	196133780	187625902	194417138	131825151	147461975	149083201	161471034	166726066	165738871	161313313	61554429	16054005	15679399
UDP-hexose	N/F	N/F	N/F	N/F	239934497	226174541	241873687	218946645	188718449	224022189	175056632	207863738	201591213	307313046	315130393	291320068	215224007	215679104	221455757	213579170	231266707	225960716	226751080	226240806	233024932	206604815	62622314	11071429	9784115
UMP	N/F	N/F	N/F	N/F	7578051	7766525	8777112	2932030	2438027	3172192	3324618	2751893	2829696	2446693	2475583	2368050	2605369	2595228	2866397	2248419	2301249	2381460	3564153	3606914	3555317	3597944	1358448	322773	302361
uracil	N/F	N/F	N/F	N/F	9990289	8824312	6628185	7156534	5257712	4463121	4318874	3929027	4031885	3076032	4481438	5726222	5077817	7455504	3545698	6083892	N/F	8544471	3579577	5603688	6645011	5420269	N/F	N/F	N/F
Ureidosuccinic_acid	N/F	N/F	N/F	N/F	4277950	4538031	4177413	5836516	4650101	6411146	1223566	626869	486853	N/F	455546	N/F	N/F	577413	434263	8008555	8535539	9144459	2843824	3154319	3455372	2910302	1809097	705352	692137
uric acid	N/F	N/F	N/F	N/F	116436261	101993692	89066068	118571689	93028088	103891930	92579515	95983821	97315358	90614031	88840915	83527865	93176157	95255800	106176908	100879922	98042487	91387312	96662700	96587318	97736438	93801131	43114102	13539297	14464209
uridine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
UTP	N/F	N/F	N/F	N/F	260791536	206007070	261447827	180099899	144581672	188012349	106456568	131929287	120748931	180315211	197777958	172597866	127875801	134808766	138809938	157357815	168423678	148442101	153741355	180741861	170802234	111753069	24529785	7045775	4722943
valine	N/F	N/F	N/F	N/F	580651681	548975879	457049727	620979599	408604722	517576932	700352000	750756644	694610071	708124794	700089390	703671501	750809117	801344491	812469713	449234437	402904078	438054938	562273907	630219504	611541614	636776512	172790134	39454360	37844389
valine-13C5-15N	N/F	N/F	N/F	N/F	20110713	22040616	21231335	20930961	19586872	21061678	20450045	21230151	20044245	19697519	21216644	21109147	20785131	20879602	20570780	20831537	21039486	21556452	18837208	20761132	21425063	21104355	5747595	1279689	1456623
xanthine	N/F	N/F	N/F	N/F	73999654	66853992	56186774	81332594	56851994	67744797	61174358	65563831	56491701	55790805	53741313	49934160	59608284	61790497	71197964	58466910	59537744	49680909	54852993	62327959	59189297	55856669	32806443	10400249	13598319
xanthosine	N/F	N/F	N/F	N/F	713177	576987	480510	875987	546436	708457	510077	558620	566489	577519	601294	533234	562671	546600	667944	576195	583228	561885	582508	630406	624764	539909	182217	34902	33720
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
1-methylnicotinamide
"2,3-BPG"
2-aminobutyric_acid
2-hydroxybutyric_acid
2-hydroxyglutarate
2-oxoadipate
2-oxobutyric_acid
3-hydroxybutyric_acid
3-hydroxyisobutyric_acid
3-methyl-2-oxopentanoic_acid
3-phosphoglycerate
3-ureidopropionate
5-Hydroxyindole-3-Acetate
6-phosphogluconate
acetoacetate
Acetyl CoA
acetylalanine
acetylaspartate
acetylcarnitine
acetylglutamate
acetylglycine
acetylmethionine
acetylserine
adenine
adenosine
ADP
ADP-ribose
AICAR
alanine
alanine-13C3-15N
allantoin
Alpha-Ketoglutarate
alpha-keto-isovalerate
Alpha-Lipoic Acid
amidoadipate
AMP
anserine
arginine
arginine-13C6-15N4
argininosuccinate
ascorbate
asparagine
aspartate
aspartate-13C6-15N4
asymmetric dimethylarginine (ADMA)
ATP
beta-alanine
betaine
biotin
Butyrylcarnitine
C5 Carnitines
cAMP
carnitine
carnosine
CDP
CDP-choline
choline
cis-aconitate
citrate
citrulline
CMP
CoA-Ellmans
Coenzyme A
creatine
creatinine
CTP
cystathionine
cysteic_acid
cysteine_13C3_15N1
cysteine
cysteine-glycine
cystine
cytidine
cytosine
dATP
dCTP
dCytidine
dihydroorotate
dihydroxyacetone_phosphate
dimethylglicine
dTMP
dTTP
dUMP
erythrose_4-phosphate
F6P_G1P
FAD
folic_acid
formyl_methionine
fructose
"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
guanosine
histidine
histidine-13C6-15N3
homocitrulline
homocysteine
hydroxyproline_gammaALA
hypotaurine
hypoxanthine
IMP
indolelactate
inosine
isocitrate
isoleucine
Isoleucine-13C6-15N
Itaconic Acid
Kynurenic Acid
kynurenine
lactic_acid
leucine
leucine-13C6-15N
lysine
lysine-13C6-15N2
malate
mannose
methionine
Methionine sulfoxide
methionine-13C5-15N
methylthioadenosine
myo-inositol
N-acetylcysteine
N-acetylglutamate
N-acetylglutamine
N-acetyllysine
N-acetylmethionine
N-acetylornithine
N-acetylphenylalanine
NAD+
NADH
NADP
NADPH
niacinamide
Nicotinic Acid
O-phosphoethanolamine
ornithine
orotate
palmitate
p-aminobenzoate
Pantothenate
Phenylacetyl glutamine
phenylalanine
phenylalanine-13C9-15N
phosphocholine
phosphocreatine
phosphoenolpyruvate
phosphoethanolamine
phosphoserine
Picolinate
Pipecolate
proline
proline-13C5-15N
propionylcarnitine
PRPP
pseudouridine
Pyridoxal
Pyridoxine
pyruvate
Riboflavin
Ribose 1-phosphate
Ribose_Ribulose 5-phosphate_3Me-Lys
saccharopine
S-Adenosyl-L-Homocysteine
S-Adenosyl-L-methionine
sarcosine
Sedoheptulose-7-phosphate
serine
serine-13C3-15N
S-methylcysteine
sorbitol
succinate
taurine
thiamine
threonine
threonine-13C4-15N
thymidine
trans-urocanate
tryptophan
tyrosine
tyrosine-13C9-15N
UDP
UDP-GlcNAc
UDP-hexose
UMP
uracil
Ureidosuccinic_acid
uric acid
uridine
UTP
valine
valine-13C5-15N
xanthine
xanthosine
METABOLITES_END
#END