#METABOLOMICS WORKBENCH boryana_ptrva_20210914_140612_mwtab.txt DATATRACK_ID:2838 STUDY_ID:ST001976 ANALYSIS_ID:AN003224 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	October 4, 2021, 7:12 am
#PROJECT
PR:PROJECT_TITLE                 	Gene-therapy enhances CSF’s anti-oxidative activity to mitigate chemotherapy
PR:PROJECT_TITLE                 	side effects
PR:PROJECT_TYPE                  	Anti-oxidative Metabolism Measurement in CSF of MTX-treated mice under gene
PR:PROJECT_TYPE                  	therapy by quantitative LC/MS method (part III)
PR:PROJECT_SUMMARY               	In order to test the protective activity of SOD3 levels on the redox state of
PR:PROJECT_SUMMARY               	the CSF of MTX-treated mice, targeted metabolomics on CSF was employed at
PR:PROJECT_SUMMARY               	different timepoints after treatment, on mice of both sexes, at various levels
PR:PROJECT_SUMMARY               	of impacted hSOD3 expression.
PR:INSTITUTE                     	Boston Childrens Hospital
PR:DEPARTMENT                    	Pathology
PR:LABORATORY                    	Naama Kanarek
PR:LAST_NAME                     	Petrova
PR:FIRST_NAME                    	Boryana
PR:ADDRESS                       	300 Longwood Av, Boston, MA, 2115, USA
PR:EMAIL                         	boryana.petrova@childrens.harvard.edu
PR:PHONE                         	6173557433
#STUDY
ST:STUDY_TITLE                   	Anti-oxidation metabolism measurement in mammalian cells and tissues by
ST:STUDY_TITLE                   	quantitative LC/MS method (III)
ST:STUDY_SUMMARY                 	Anti-oxidative metabolism measurement in mouse CSF by quantitative LC/MS method
ST:STUDY_SUMMARY                 	of mouse CSF at 24H of MTX treatment, for either control GFP or
ST:STUDY_SUMMARY                 	SOD3-overexpressing ChP mice.
ST:INSTITUTE                     	Boston Children's Hospital, Harvard Medical School
ST:LAST_NAME                     	Petrova
ST:FIRST_NAME                    	Boryana
ST:ADDRESS                       	300 Longwood Ave
ST:EMAIL                         	boryana.petrova@childrens.harvard.edu
ST:PHONE                         	6173557433
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Male and female
#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 end	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ_blank_end; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	blank start 1	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ_blank_start1; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	blank start 2	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ_blank_start2; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	blank start 3	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ_blank_start3; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	blank start 4	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ_blank_start4; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 1	Factor:24h GFP 1	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ85; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 2	Factor:24h GFP 2	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ86; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 3	Factor:24h GFP 3	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ87; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 4	Factor:24h GFP 4	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ88; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 5	Factor:24h GFP 5	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ89; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 6	Factor:24h GFP 6	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ90; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 7	Factor:24h GFP 7	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ91; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 8	Factor:24h MTX 1	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ92; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 9	Factor:24h MTX 2	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ93; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 10	Factor:24h MTX 3	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ94; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 11	Factor:24h MTX 4	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ95; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 12	Factor:24h MTX 5	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ96; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 13	Factor:24h MTX 6	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ97; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 14	Factor:24h MTX 7	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ98; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 15	Factor:24h SOD3-1	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ99; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 16	Factor:24h SOD3-2	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ100; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 17	Factor:24h SOD3-3	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ101; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 18	Factor:24h SOD3-4	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ102; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 19	Factor:24h SOD3-5	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ103; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 20	Factor:24h SOD3+MTX-1	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ104; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 21	Factor:24h SOD3+MTX-2	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ105; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 22	Factor:24h SOD3+MTX-3	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ106; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 23	Factor:24h SOD3+MTX-4	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ107; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 24	Factor:24h SOD3+MTX-5	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ108; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 25	Factor:24h SOD3+MTX-6	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ109; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	mouse CSF 26	Factor:24h SOD3+MTX-7	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ110; other="3ul (extracted in final 30ul), split in 2, add 200 FE with Ellmans"; other="folate extraction buffer plus Ellmans, isoAAs, GSH, aminopterin"; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QCa	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ111_pool1x_a; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QCb	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ111_pool1x_b; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QCc	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ111_pool1x_c; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QCd	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ111_pool1x_d; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QCf	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ111_pool1x_f; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QCg	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ111_pool1x_g; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/3 dilution	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ112_pool03x; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/10 dilution a	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ113_pool01x_a; other=-; other=-; chromatography=HILIC
SUBJECT_SAMPLE_FACTORS           	-	pooled sample QC 1/10 dilution b	Factor:-	RAW_FILE_NAME=20200318_QEF1_HILIC_AJ113_pool01x_b; other=-; other=-; chromatography=HILIC
#COLLECTION
CO:COLLECTION_SUMMARY            	All animal studies were performed under the protocol approved by the
CO:COLLECTION_SUMMARY            	Institutional Animal Care and Use Committee (IACUC) of Boston Children’s
CO:COLLECTION_SUMMARY            	Hospital (BCH). CD-1 mice (timed pregnant and 6-8 weeks) and Sprague Dawley rats
CO:COLLECTION_SUMMARY            	(6-8 weeks) were purchased (Charles River Laboratories). Male and female animals
CO:COLLECTION_SUMMARY            	were used equally for all studies. All animals were housed in a 12h light-dark
CO:COLLECTION_SUMMARY            	cycle with ad libitum access to food and water. CSF was collected from the
CO:COLLECTION_SUMMARY            	cisterna magna and centrifuged at 10,000g for 10 min. at 4 °C to remove any
CO:COLLECTION_SUMMARY            	tissue debris (38). CSF samples were flash frozen and stored at −80°C until
CO:COLLECTION_SUMMARY            	use.
CO:SAMPLE_TYPE                   	CSF
#TREATMENT
TR:TREATMENT_SUMMARY             	Control AAV-GFP, MTX, AAV-SOD3 + buffers from Study Design. The pAAV-IRES-hrGFP
TR:TREATMENT_SUMMARY             	vector was purchased from Agilent Technologies (240075) and pcDNA3.1-myc HisA
TR:TREATMENT_SUMMARY             	(-)/ human SOD3 (myc-his tag at C-terminal) (36). Virus production and
TR:TREATMENT_SUMMARY             	purification were performed by the Viral Core at BCH according to standard
TR:TREATMENT_SUMMARY             	procedures (37). CD-1 mice (6-8 weeks) or Sprague Dawley rats (8 weeks) were
TR:TREATMENT_SUMMARY             	given a single intravenous injection of 75 mg/kg MTX (Fisher Scientific,
TR:TREATMENT_SUMMARY             	AAJ66364MD) dissolved in 0.9 % NaCl (Mountainside Medical, 0409-4888-10). MTX
TR:TREATMENT_SUMMARY             	was freshly prepared for each experiment. MTX in mouse serum or CSF was assessed
TR:TREATMENT_SUMMARY             	by MTX ELISA according to the manufacturer's instructions (Enzo Life Sciences,
TR:TREATMENT_SUMMARY             	142-0001).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	CSF was collected from the cisterna magna and centrifuged at 10,000g for 10 min.
SP:SAMPLEPREP_SUMMARY            	at 4 °C to remove any tissue debris (38). CSF samples were flash frozen and
SP:SAMPLEPREP_SUMMARY            	stored at −80°C until use. For characterization by mass spectrometry, CSF was
SP:SAMPLEPREP_SUMMARY            	acquired 4h, 24h, and 48h following a single 75 mg/kg MTX injection from 6-8
SP:SAMPLEPREP_SUMMARY            	mice and flash frozen for further analysis. Per condition, 3 μl of CSF were
SP:SAMPLEPREP_SUMMARY            	extracted by brief sonication in 240 μl 100% methanol, supplemented with
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) and 60 μl 20 mM
SP:SAMPLEPREP_SUMMARY            	Ellman’s reagent in water (Sigma-Aldrich, D8130). After centrifugation for
SP:SAMPLEPREP_SUMMARY            	10min. at maximum speed on a benchtop centrifuge (Eppendorf) the cleared
SP:SAMPLEPREP_SUMMARY            	supernatant was dried using a nitrogen dryer and reconstituted in 30 µl water
SP:SAMPLEPREP_SUMMARY            	by brief sonication. Extracted metabolites were spun again and cleared
SP:SAMPLEPREP_SUMMARY            	supernatant was transferred in LC-MS microvials. A small amount of each sample
SP:SAMPLEPREP_SUMMARY            	was pooled and serially diluted 3 and 10-fold to be used as quality controls
SP:SAMPLEPREP_SUMMARY            	throughout the batch run. Two microliters (equivalent to 0.2 ul of CSF) of
SP:SAMPLEPREP_SUMMARY            	reconstituted sample were injected into a ZIC-pHILIC 150 × 2.1 mm
SP:SAMPLEPREP_SUMMARY            	(5 µm particle size) column (EMD Millipore) operated on a Dionex UltiMate
SP:SAMPLEPREP_SUMMARY            	3000 UPLC system (Thermo Fisher Scientific). Chromatographic separation was
SP:SAMPLEPREP_SUMMARY            	achieved using the following conditions: buffer A was acetonitrile; buffer B was
SP:SAMPLEPREP_SUMMARY            	20 mM ammonium carbonate, 0.1% ammonium hydroxide. Gradient conditions were:
SP:SAMPLEPREP_SUMMARY            	linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28
SP:SAMPLEPREP_SUMMARY            	min: hold at 20% B. The column oven and autosampler tray were held at 25 °C
SP:SAMPLEPREP_SUMMARY            	and 4 °C, respectively. The MS data acquisition was on a QExactive benchtop
SP:SAMPLEPREP_SUMMARY            	orbitrap mass spectrometer equipped with an Ion Max source and a HESI II probe
SP:SAMPLEPREP_SUMMARY            	and was performed in a range of m/z= 70–1000, with the resolution set at
SP:SAMPLEPREP_SUMMARY            	70,000, the AGC target at 1x106, and the maximum injection time (Max IT) at 20
SP:SAMPLEPREP_SUMMARY            	msec. For tSIM scans, the resolution was set at 70,000, the AGC target was
SP:SAMPLEPREP_SUMMARY            	1x105, and the max IT was 100 msec. Relative quantitation of polar metabolites
SP:SAMPLEPREP_SUMMARY            	was performed with TraceFinder 4.1 (Thermo Fisher Scientific) using a 5 ppm mass
SP:SAMPLEPREP_SUMMARY            	tolerance and referencing an in-house library of chemical standards. Pooled
SP:SAMPLEPREP_SUMMARY            	samples and fractional dilutions were prepared as quality controls and only
SP:SAMPLEPREP_SUMMARY            	those metabolites were taken for further analysis, for which the correlation
SP:SAMPLEPREP_SUMMARY            	between the dilution factor and the peak area was >0.95 (high confidence
SP:SAMPLEPREP_SUMMARY            	metabolites). Normalization for biological material amounts was based on the
SP:SAMPLEPREP_SUMMARY            	total integrated peak area values of high-confidence metabolites within an
SP:SAMPLEPREP_SUMMARY            	experimental batch after normalizing to the averaged factor from all
SP:SAMPLEPREP_SUMMARY            	mean-centered chromatographic peak areas of isotopically labeled amino acids
SP:SAMPLEPREP_SUMMARY            	internal standards (Cambridge Isotope Laboratories). The data were Log
SP:SAMPLEPREP_SUMMARY            	transformed and Pareto scaled for MetaboAnalyst-based statistical or pathway
SP:SAMPLEPREP_SUMMARY            	analysis (41). We profiled 200 metabolites, 85 of which were detected in CSF and
SP:SAMPLEPREP_SUMMARY            	passed our quality control protocol.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
CH:COLUMN_NAME                   	EMD Millipore ZIC-HILIC (100 x 2.1 mm, 3.5 um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	Xcalibur + Tracefinder
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ppm
MS_METABOLITE_DATA_START
Samples	blank end	blank start 1	blank start 2	blank start 3	blank start 4	mouse CSF 1	mouse CSF 2	mouse CSF 3	mouse CSF 4	mouse CSF 5	mouse CSF 6	mouse CSF 7	mouse CSF 8	mouse CSF 9	mouse CSF 10	mouse CSF 11	mouse CSF 12	mouse CSF 13	mouse CSF 14	mouse CSF 15	mouse CSF 16	mouse CSF 17	mouse CSF 18	mouse CSF 19	mouse CSF 20	mouse CSF 21	mouse CSF 22	mouse CSF 23	mouse CSF 24	mouse CSF 25	mouse CSF 26	pooled sample QCa	pooled sample QCb	pooled sample QCc	pooled sample QCd	pooled sample QCf	pooled sample QCg	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:-	Factor:24h GFP 1	Factor:24h GFP 2	Factor:24h GFP 3	Factor:24h GFP 4	Factor:24h GFP 5	Factor:24h GFP 6	Factor:24h GFP 7	Factor:24h MTX 1	Factor:24h MTX 2	Factor:24h MTX 3	Factor:24h MTX 4	Factor:24h MTX 5	Factor:24h MTX 6	Factor:24h MTX 7	Factor:24h SOD3-1	Factor:24h SOD3-2	Factor:24h SOD3-3	Factor:24h SOD3-4	Factor:24h SOD3-5	Factor:24h SOD3+MTX-1	Factor:24h SOD3+MTX-2	Factor:24h SOD3+MTX-3	Factor:24h SOD3+MTX-4	Factor:24h SOD3+MTX-5	Factor:24h SOD3+MTX-6	Factor:24h SOD3+MTX-7	Factor:-	Factor:-	Factor:-	Factor:-	Factor:-	Factor:-	Factor:-	Factor:-	Factor:-
alanine-13C3-15N	N/F	N/F	N/F	N/F	N/F	9783619	9046475	10223759	9586052	7829921	9532591	8503142	7310175	9521755	8867076	8051518	9637270	9822090	8251489	10040831	9396779	9643947	7976758	10786568	9296153	10975469	8023945	9157436	9472410	8624201	7648966	8548847	8001061	9348446	9187112	9203028	8933247	2823967	1602756	440376
"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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
asymmetric dimethylarginine (ADMA)	N/F	N/F	N/F	N/F	N/F	4164271	3680048	3995432	2819139	2723178	3808519	4242885	2797278	3690126	3138435	3022451	3339476	3875480	3717767	4939915	3111483	3087846	3209430	5007387	5195125	3795214	3523917	4509290	3607221	3355336	3854571	3975127	3573745	4040244	4285727	3965224	3524921	1997143	2147458	705182
Picolinate	N/F	1805005	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	10916496	N/F	N/F	N/F	N/F	51012911	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	3994681	N/F	4410535	N/F	N/F	N/F	N/F
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	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
AMP	N/F	N/F	N/F	N/F	N/F	486485	209827	1807237	888984	21009	236506	43702	286687	591494	846969	23403	592137	973008	963758	22799	N/F	251158	167015	418207	135596	N/F	49820	235820	113773	79725	429831	463340	322915	473874	575006	583600	241624	94086	143036	31571
serine	N/F	N/F	N/F	N/F	N/F	24736567	25769934	31627097	25617430	25517825	30936191	25288826	21068968	27543419	24148008	22002681	26712950	26604960	23087439	30948609	26048438	26508583	23037094	30156187	28898095	29106494	28287141	29322217	25239912	29333229	22636333	27030781	25178926	27594551	27975787	27930602	27148539	9296173	5993577	1683604
2-oxoadipate_unc	N/F	N/F	N/F	N/F	N/F	2443345	2998775	3378202	2715265	1875790	1979639	2026496	3100210	2523356	2213023	1605497	2066988	2911226	2110531	3805096	2388157	2060254	2254873	1627859	1917530	2184033	2540585	1791778	1910872	1973548	2016541	2132390	1879303	2403364	2392757	2306433	3046003	1148869	345262	272981
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	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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	N/F	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-13C5-15N	N/F	N/F	N/F	N/F	N/F	154406858	154534068	89793469	138594655	161669902	96070202	84675298	135022083	102716346	76614938	91377803	94743555	93369013	148941781	96189539	147404739	167882220	81077976	179182874	115195508	106089286	92175236	89176745	137730928	177324484	87550772	107492094	108870167	108707438	103339097	104133398	99983250	44302409	39483548	11184315
carnosine	N/F	N/F	N/F	N/F	N/F	27667226	36946271	45311523	38362621	38935176	21836122	26426947	25046292	27044842	17279245	27549289	21898526	27730977	34917265	13637494	34614070	35548896	25293411	48791458	30255862	12435035	28567109	35408867	25938328	38375357	31570728	28829014	29409187	29868696	27318843	30522680	29915429	16951101	13990973	4429874
F6P_G1P_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	346199	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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-phosphoglycerate	N/F	N/F	N/F	N/F	N/F	1853791	1803719	4555790	2742518	1255403	1320421	1219100	941071	2490513	1494203	1391165	2139798	3961288	1902364	508291	1280139	1731067	1283385	2322680	1753691	398145	1776066	1861427	897133	1813660	2176548	1500547	1788454	2022977	1866780	1695062	1874478	532047	354837	N/F
saccharopine_unc	N/F	N/F	N/F	N/F	N/F	27939508	30497520	18084216	28470116	16840532	26562516	18199049	24050996	27323230	22100274	17549334	24180899	21691795	32667480	6617853	16495565	8656531	6462231	11337287	14657839	4839753	16694892	11558455	17324415	20588152	14638268	17966739	16819855	18017109	17965196	19306538	18380600	11622489	9186057	3279777
Alpha-Lipoic Acid_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	N/F	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	N/F	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	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
"""arginine-13C6,15N4"""	N/F	N/F	N/F	N/F	N/F	280338307	295524909	299647807	307359245	281665672	292257821	255187292	274468732	297925079	291195591	268979384	299526480	275438929	278085876	327049845	302690484	302190265	281762450	279347371	279444661	326072683	298233955	297336838	288533773	313949091	263606894	281379266	285131440	294516113	304753656	291050184	297777295	167740892	151593895	64788665
pseudouridine_unc	N/F	N/F	N/F	N/F	N/F	6756084	5591307	3456247	2914000	4455589	2733118	2470611	3759672	3372779	3866909	1926270	4273195	3914305	5777303	1856390	2608292	2952369	2293911	3806217	2983898	1311470	3243751	3297394	2719486	4755625	2515602	3311214	2349113	3071021	3003678	2563369	2783324	1975321	1649352	931769
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
orotate	N/F	N/F	N/F	N/F	N/F	7719966	7153888	7475263	7453306	6122863	7483621	6862379	6027209	7094172	7719274	7181409	6584501	8534471	5822375	8625386	6944201	6979242	7537441	8008022	7585103	9311875	7703846	7337786	7822374	7674598	7256989	8077244	6656075	6733186	8103485	7014296	6407817	4540662	3619722	2828750
Isoleucine-13C6-15N	N/F	N/F	N/F	N/F	N/F	140427071	132384445	96354459	141152678	141125251	112964496	90200735	127110408	119400004	90317280	100012307	110727107	113092471	129541031	109884749	139507844	152438765	95801892	155930472	117169500	141110978	104184014	107681515	134199229	147244097	94468561	115208102	121168066	117098908	120308257	108167389	101747691	40225612	34197357	8804315
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Butyrylcarnitine	N/F	N/F	N/F	N/F	N/F	1185419	2080661	5781939	1258906	1220969	1769410	3149333	1189344	2401389	1549817	634909	1275688	4258601	3810111	1815720	1080132	1834486	705021	4063604	2314667	108934	810432	1469925	639769	807952	5687984	2516336	2385354	2409877	1795792	1924685	1696319	669625	N/F	N/F
dTTP	N/F	N/F	N/F	N/F	N/F	2789305	3023084	1007207	1796307	2996257	1690411	747180	2975585	849426	787871	809377	1353204	875374	2670100	822514	2078708	2438549	1221010	2417439	1061085	737351	1301479	1271647	3207355	3074577	475770	1517488	1420915	1433479	1567632	1196381	1940363	3876972	4006401	4442007
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
ascorbate	N/F	N/F	N/F	N/F	N/F	219852594	200897329	316099805	247046669	276753520	296172455	324777363	242073894	255626784	345208322	370788341	254799157	250832015	260195711	372885094	247520324	289531837	397570243	347789382	182862349	372349250	172080698	486989435	177289945	201721970	305449894	109518304	277006191	293437088	264172089	267271739	236460045	183058187	78140941	59857406
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	N/F	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	11991	316914	304800	212539	353486	70772	138424	N/F	140348	130341	N/F	109760	N/F	231133	476485	42878	287720	322533	N/F	530255	322738	33776	159224	N/F	454641	476288	N/F	181753	N/F	N/F	N/F	100210	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	N/F	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	762409	969744	1076605	1064044	815532	994125	1147080	615139	1224756	952443	825610	1038264	1145146	929701	1181700	1100123	957737	904343	1018207	1126381	1254614	927081	1050549	945851	934082	976888	1020066	966350	911876	876389	911987	1034170	237416	207567	28677
lactatic_acid	N/F	N/F	N/F	N/F	N/F	799544218	1031562201	1532231637	810486173	745554326	1065176603	1439352377	703474903	1360223700	991525091	1062462342	1108177612	1454496281	1162407312	474948421	867875038	1111436355	1079937375	1543728240	1342691967	561561572	965798010	1289227319	879037896	864048379	1484562957	1104322445	1054895991	1022021194	627798241	1061758277	958576851	433109983	318172425	125136030
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	N/F	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	N/F	1908383787	2039900246	2234839081	2205463676	1799385675	2173297447	2196981335	1640764351	2266749013	2183224595	2019591941	2104367703	2360703066	1831937740	2363873934	2191729399	2149150731	1985701906	2151492791	2296795683	2403044961	2127973594	2208125265	1926773988	2036126856	2101628764	2096798105	2037996450	2046979411	2123591557	2053527296	1937450932	798929418	537981381	219046547
tyrosine	N/F	N/F	N/F	N/F	N/F	53530238	47082150	43307602	48242950	39485932	34891893	25581241	24895592	37176982	30243536	30871685	31343332	25970844	51155086	48327181	57826147	47608674	28616972	72323159	43488508	34310403	36589226	32957625	39086375	50806872	29805867	39817467	37360942	38221086	36781223	36496999	35408873	15433349	13900940	3877288
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
adenine	N/F	N/F	N/F	N/F	N/F	18442545	21593400	31715583	13380885	14084958	16096600	30639244	15001978	31814510	8752645	19424822	19531341	33986180	29601143	N/F	18723208	24829907	17224027	41472886	23990537	N/F	14603327	18664448	14408393	14636760	47040945	20803883	17183083	17616684	16538238	20227660	22728575	15640795	13143415	3836907
glycine	N/F	N/F	N/F	N/F	N/F	5163044	5139655	5893627	5117162	4409548	5997883	7889297	4262780	5512583	5509826	4466579	5519175	12796906	4479789	5908948	5229879	5198369	5224568	6130985	6029742	6084054	5158772	5817683	5554130	5078001	5054130	5657644	5328331	6126095	5863260	5981558	5582433	2160980	1269159	401315
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cytosine_unc	N/F	N/F	N/F	N/F	N/F	5294613	5683835	5840003	4737901	4375153	3889272	4909137	3612347	5785807	3285788	4128651	5638667	5161578	4777336	5263004	5356667	5500821	4202596	5767792	5761207	3594312	5709889	5362805	4462177	5240712	4801653	5099330	4853618	4712544	4926042	5538679	4633965	2359807	1977522	718929
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Nicotinic Acid	N/F	1704668	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/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	N/F	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	1015936	1434724	1883346	1092835	1481138	1697867	1697889	1158189	2721938	782181	1835469	1955089	2152781	1493148	1460007	804678	1531880	1594753	2123264	1009504	1343810	1314610	2281626	1050100	1211087	2103750	1646072	1302994	1780742	1563117	1658730	1358167	270861	N/F	N/F
xanthine	N/F	N/F	N/F	N/F	N/F	12666056	15346179	25876960	10118968	9922361	15126520	25659593	9907573	23241640	9837291	15671440	15513935	22462528	25347848	2556567	5987375	14603606	13299112	17725938	20945243	2983041	7552746	10122854	8284492	7901836	20756215	14636196	14233304	14086191	14532563	13757838	12868027	9293665	7848313	4648733
valine	N/F	N/F	N/F	N/F	N/F	13486127	15855773	14598628	19648523	21848656	18298932	22880755	12782417	17440639	18247431	15921986	11456965	16256360	14575056	12653218	22084560	16225180	11638824	30070915	12435643	18652073	20853615	21052556	15803768	19752455	26215292	16783465	19880090	19088445	18134493	17536020	18496228	N/F	N/F	N/F
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
anserine_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	N/F	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	N/F	N/F	N/F	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	N/F	178039668	180568240	184612947	166518029	241066439	199089055	138555126	153930967	158910510	137611053	126001087	162666291	172501112	170616355	153936940	180019806	194709417	128114053	248007117	154359593	126472560	183230413	198489902	196826147	214125229	130339280	157887420	164485456	171645974	167163902	175512929	167867268	95048780	80245070	32520708
tryptophan	N/F	N/F	N/F	N/F	N/F	22093474	25062730	17073900	18955263	20988999	12722760	11329344	22152372	23121801	18194158	10777749	17083769	17037920	29778665	19282986	24387119	20377609	10619389	31268131	21219656	9072996	13298400	14731301	20358472	22939645	19052090	17223156	17418207	17188837	17120655	16683361	15955599	6554191	5398029	1548463
leucine	N/F	N/F	N/F	N/F	N/F	30699203	32791778	37725238	30247506	33586803	39815114	38698708	26533694	41917876	30814348	31436220	32654868	43097137	38556026	34398701	28410653	35945540	24316719	56741714	44490071	40261494	37359982	39467655	33379940	44543662	39585121	37426336	36614885	35034218	36520271	33271944	33045456	8153936	8539795	1371653
phosphocreatine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	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 6-phosphate	N/F	N/F	N/F	N/F	N/F	247318	439271	1385472	1134608	166266	220383	134579	223545	338326	400325	95410	424096	868801	332665	57760	96740	159635	183918	266972	197315	52072	127954	307026	189741	77889	163135	434137	340193	349220	326985	365542	273332	135074	112882	46963
citrate	N/F	N/F	N/F	N/F	N/F	233162320	349482727	242363265	207297207	178649750	216154863	180807955	205645032	252416474	181972930	274074226	243275936	227289415	211246192	247247763	290238544	273640257	288275277	255485546	165928852	148437254	247997153	294608064	317029097	219226586	194896613	235985999	240568475	255659832	244688366	244946510	242305961	109524673	72130248	15861888
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	N/F	N/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/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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	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	N/F	N/F	N/F	1486560754	1416229609	3301780669	1903189821	1085386818	1198529125	1578376718	1084009089	1717880086	1341793337	1283065255	1594994352	2787660416	2104423050	1323731652	1157922929	1565079650	1393177713	2167452637	1530790413	1336649606	1116358653	1869302249	1479497722	1181076248	2725811839	1673719020	1646831151	1631179190	1598727036	1698513230	1597298326	671193810	526332148	181665440
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
aspartate-13C6-15N4	N/F	N/F	N/F	N/F	N/F	3277412	3482466	4300129	3835955	3437122	3827827	4490146	3239309	4406569	4543691	3767570	4229575	4438791	3338970	4270269	3859170	3865703	3843711	3841063	4132123	4603981	4115921	4024858	3457041	3716505	3841739	3670760	3867968	3757341	3652485	3592445	3540905	1858343	1552383	801449
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	N/F	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	N/F	N/F	N/F	N/F	N/F	59832353	54850300	116642060	70180742	49318003	55182626	63693160	41340256	72811815	56419666	49814718	66241880	100063521	78259357	49772210	53563563	65500019	57970703	88320361	63475485	53305009	55910346	76143728	57968751	61233009	91758481	67663895	62804135	63984786	64340742	66646111	62882593	24350204	18079994	5261782
acetylserine	N/F	N/F	N/F	N/F	N/F	3685130	4142737	5338709	4379429	3259960	6592300	4014100	2928951	5072677	5998898	4243993	5107681	5944364	3781048	4746661	4247589	4231768	3891339	4374617	5878127	5605404	5675037	6811564	3779470	3243520	3831104	3581111	3878803	4548930	4502306	3554315	4143511	N/F	N/F	N/F
lysine-13C6-15N2	N/F	N/F	N/F	N/F	N/F	33229409	33641405	35391562	35464310	31495927	34315665	31020213	31550583	32895558	32012258	30071078	35256289	33938453	30216445	38661725	34648039	35174144	34168355	35530194	34188044	41599630	31557669	33838978	34254972	35100049	28079550	31804218	31910890	34232852	36301412	34545092	35626297	17398442	14908137	6488568
cystine	N/F	N/F	N/F	N/F	N/F	427122	366558	437830	372544	266919	288653	451010	275818	530239	453311	334960	215960	292746	518371	787287	400187	451963	232533	617511	799991	N/F	110705	431587	391171	259975	118593	354766	334454	351417	373972	617643	341478	277252	133254	46481
Piridoxine	N/F	N/F	N/F	N/F	N/F	7182221	7997756	10419856	7845076	8572263	10206460	10686497	6723033	10459581	13345570	9506608	9614873	12557355	7913421	12779199	8531395	9173555	9895775	9164527	9891740	12404340	9047881	11116190	6917878	8489144	11280192	8665330	9110388	9121496	9467212	9035809	8976513	3959596	2935764	N/F
methionine	N/F	N/F	N/F	N/F	N/F	71950445	75705972	64882499	74120806	107817895	71537508	44515787	59831319	56958339	33119581	65141919	46868350	45826690	91804922	35128254	91774282	132305055	64769208	116673586	52487123	37553121	60411895	68431406	66413098	110360562	52055208	61454788	63416624	62358293	60161808	59424686	56651601	25570166	22624624	6470122
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	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	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Pyridoxal	N/F	N/F	N/F	N/F	N/F	7451590	6727312	10397793	9292036	9347323	9284045	7921905	6110519	13571316	7799783	7419831	10869431	11895611	10103294	11586114	7448848	9125000	9908708	8375630	13256432	13751338	12376031	7288255	6226105	8567138	8185093	9684245	10042427	7977654	12245543	7779571	7510153	4071928	2101189	959765
cis-aconitate	N/F	N/F	399692	N/F	N/F	7163535	10563348	7567907	7311610	8599151	N/F	4496512	6142677	7630594	7698708	11560355	8929260	7839277	5099881	10983763	11396118	10032923	9538455	6043674	5354165	10571231	15105078	7463486	9214100	12981377	6035763	7154556	7882489	9701991	8465174	6487860	7479471	3558131	2851848	919623
Itaconic Acid	N/F	N/F	N/F	N/F	N/F	1478366235	1585994974	1032939515	1483926084	1509945841	932951207	624548640	1375498741	1079640973	501410829	775744734	864920827	761542571	1467205921	917561674	1475284606	1606363483	541507063	1695889393	1211119246	886258540	797073717	953824810	1519335598	1645212326	563501477	1164909078	1113367274	1115486449	1145840385	1150506767	1076191337	585628544	508238444	287259601
inosine	N/F	N/F	N/F	N/F	N/F	68922652	85931615	126905151	58126330	51180500	62249820	89920190	60598024	118066564	51265921	51049525	79854055	106883229	119883229	6176187	50627011	78859166	65425380	142119377	92956192	6180047	35894285	61166858	44633673	41111067	96423224	66785299	69684786	69502527	68735563	68386354	66258519	36432342	31097543	12422692
argininosuccinate	N/F	N/F	N/F	N/F	N/F	9907865	10933884	8583037	7750089	8998879	8126838	5558173	6818456	7255701	6436028	6647432	5279708	6105871	8184579	3891401	6442635	5998126	4575303	8429236	4296647	4409194	4486123	5570641	5976197	6020540	4238793	6062915	5961764	6277135	5957877	6471687	6168234	4341754	3212832	1525879
acetylaspartate	N/F	N/F	N/F	N/F	N/F	4487409	4092559	4903069	5093156	6503160	3882108	3233780	7020485	5885112	4133577	2965217	4480548	6137457	10111417	3973937	4377423	6226445	3993664	11088004	4957220	4054013	2151665	5763205	4690847	5352592	7127017	5104495	4538477	5921974	5018124	6150202	4381095	2613276	1425230	487783
biotin	N/F	N/F	N/F	N/F	N/F	N/F	543161	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	393013	N/F	N/F	N/F	462591	N/F	N/F	229992	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
taurine	N/F	N/F	N/F	N/F	N/F	31395652	30058565	70261135	38089848	19298399	21984260	27106418	22089277	25769590	22094217	19080126	32590914	61183636	49645189	15780384	17303677	25220645	22792400	40629310	24910892	20913813	16378407	31224839	26639239	18832958	45949333	28866998	29397810	30083414	30288386	31671894	28675912	14134128	11411846	7141213
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/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	N/F	N/F	N/F	1084738	955643	N/F	1173874	880010	N/F	1497424	643144	N/F	1808994	N/F	1553416	N/F	953609	N/F	701965	801269	N/F	985558	2260879	N/F	N/F	N/F	1005849	819070	2457284	1190634	1308776	1565984	N/F	1520567	1668320	812095	N/F	N/F
proline	N/F	N/F	N/F	N/F	N/F	9186106	13383774	23630249	15224776	16341694	35231839	20396789	7062903	16868210	14822116	11724666	15169765	16094600	17698976	14969888	11130696	16568816	14053234	32056925	13654251	17838955	22069648	17700067	18023746	17291248	27533308	18430847	17466301	16506112	18248460	17689734	16192010	5572277	5307328	1549276
N-acetylglutamine	N/F	N/F	N/F	N/F	N/F	23529768	26879512	35042435	27833936	24111889	31052596	29875560	22510904	37969591	33430062	29111290	28412642	31424042	31917692	44582979	26192771	27089145	27771222	29188464	27566511	39910060	26708736	38104969	19116029	23861612	28719441	26763808	30095898	28641088	29225864	30772941	29087048	13737916	11098996	3750831
N-acetylmethionine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	90483	N/F	N/F	N/F	N/F	228466	N/F	N/F	202356	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	N/F	12173790	13800337	12459485	10802175	13363447	21113059	14435282	7214599	16880976	12979722	9401001	14174651	16015400	12701030	13869453	14107064	13381612	9544370	23692753	14960928	12947373	13147412	16050107	12767295	13947267	10856530	13835353	14944715	14437351	13807263	12555195	10356777	5669123	3908723	1356073
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	755515	N/F	1102471	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	91548483	76665820	198965563	115904784	78437382	106624336	125236582	62085121	157476084	101364958	99906273	135129395	165521917	189961771	239287982	77508604	87062688	77094871	155163327	119075405	112291811	84071275	131609137	76545227	78862264	263973427	125071014	126692922	124966788	126178248	119875451	115805979	44895477	38521909	11443008
amidoadipate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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-13C5-15N	N/F	N/F	N/F	N/F	N/F	331035285	322189575	330113736	356790487	298879625	337093330	275090405	208213642	354069816	322449255	309699862	316215406	306342289	312870044	354835358	342285758	350251015	283523692	377479376	345895037	389223025	319483105	315369971	317755783	345818722	304862827	334976258	309120866	313286486	318468948	308856788	304380028	122008299	97016523	27550741
glucose	N/F	N/F	N/F	N/F	N/F	8154332	7148470	8744074	9408874	7153193	9126839	7822405	6865623	9452524	13291038	8148002	9319375	8274990	6794722	8386790	8661633	8141386	8647454	8644369	9251780	9987839	8237606	15259032	8392962	8635137	4933279	8062606	7539371	8504041	8078607	7961635	8758977	5040203	4264979	2054024
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/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	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-methyl-2-oxobutyrate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	1256947	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	5719631	N/F	N/F	N/F	N/F	N/F	3956831	1961645	N/F	N/F	2986291	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
malate	N/F	N/F	N/F	N/F	N/F	50261261	53096041	61684086	58918357	51348561	54983911	54622685	45752801	63461777	54384267	54900426	53250491	59735848	50266324	69308886	54752020	54989025	53497483	54795717	62900896	64637383	64481510	62138586	54666613	62469493	57220181	60621345	57969485	55720304	56307884	61466639	57303851	29970758	23902648	15394171
succinate	N/F	N/F	N/F	N/F	N/F	36790413	37807536	27478215	30664117	32792115	20926084	17041482	27980287	25918433	13366266	20795838	20630206	23726533	31855893	24294850	32665468	35545756	14575398	43988977	30792333	21315402	20462911	22404009	34853359	39331909	14797671	25153433	25600265	30318558	33776858	29458321	27782236	14477998	9798912	7102212
histidine-13C6-15N3	42353	N/F	N/F	N/F	N/F	316224308	298385858	278301357	306999427	306415419	310041340	282299908	283942762	280644489	361143072	253463310	294718267	298362637	286778994	293897124	305887574	328485156	278523455	319032383	283687016	303844595	294652403	321164022	322570153	333618062	265473820	282615128	296982502	303317678	295607953	306828518	291069289	174332312	147427718	59364752
phenylalanine-13C9-15N	N/F	N/F	N/F	N/F	N/F	361553885	357809264	337677886	369940033	364822166	338308458	284431671	305174973	372822314	289465671	312770566	324272375	334311326	338892766	333472977	376948993	385116804	283885267	400004743	361241562	356760908	333275258	325184768	346085709	393291964	294109755	340435498	347013593	325041716	333021798	327619713	312258849	140996100	129451353	22405285
homocitrulline	N/F	N/F	N/F	N/F	N/F	281000	354625	430775	86431	275330	375260	N/F	147214	N/F	N/F	N/F	495078	N/F	328875	1803116	221451	193481	N/F	293846	136421	N/F	N/F	794333	635351	149870	N/F	585259	722624	N/F	405418	571761	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	6870862	N/F	N/F	N/F	N/F	8890466	N/F	N/F	N/F	N/F	N/F	N/F	7800868	4259886	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	N/F	11935148	7569068	3961787	6302873	10743140	15884167	8648269	3897076	9985073	7552595	9626669	8398773	6999979	4864847	8451741	11512030	8934113	9154153	18569365	7864639	6614615	9550278	10017271	10118696	11060420	2878442	9267082	8706427	10778991	8965457	11603201	8630770	2912325	1499123	N/F
citrulline	N/F	N/F	N/F	N/F	N/F	60864127	54162978	41722779	38598487	58139195	39985497	39574507	31082820	29244804	33663199	32402115	29540678	37756285	37451660	64265515	47302482	46306386	40500126	66778357	60578377	53396544	49198704	52018913	39692134	48675650	29620753	43521107	42201956	43826827	43385315	46110871	45771713	21146052	15469287	4742564
2-hydroxyglutarate	N/F	N/F	N/F	N/F	N/F	1921353681	2036507954	1387301680	1908903278	1988899568	1235203819	842260096	1814420212	1437135929	701576255	1054659349	1169294436	1030584805	1890554336	1216237824	1904490639	2043258281	772289259	2160033310	1601554063	1154159636	1076642141	1288284339	2001002430	2144461496	778824396	1520326897	1463686859	1473424319	1516769042	1520192736	1428542156	803660791	667041747	387098044
serine-13C3-15N	N/F	N/F	N/F	N/F	N/F	4509727	4098848	4696525	4573457	3999831	4316965	3684146	3694143	4639780	3805604	3986798	4203594	4427934	3849393	4803048	4173614	4333982	3723677	5010843	4774609	4856802	4170821	4260097	4728017	4356479	3519309	4429260	4175829	4317696	4398804	4572317	4196608	1463255	1012516	229298
valine-13C5-15N	N/F	N/F	N/F	N/F	N/F	47141725	44823264	35117716	46241639	42622293	33734610	30783058	36678889	43519373	32340661	35091666	35769794	35392689	43288839	39239396	50586168	53556247	29820416	53397536	41702035	41885721	34347978	36608250	43463146	51626666	33875066	40677360	39188414	37160240	37154587	36671752	35028103	13234353	11812944	3118794
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	N/F	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	N/F	N/F	N/F	672997	703740	1567019	1084616	906158	597672	446040	479118	1026535	919414	517138	928378	1044316	871624	966677	882219	916774	743922	980928	721623	884446	892069	772425	664594	768136	893520	778904	919944	710578	982325	878761	942937	318043	240251	93043
niacinamide	N/F	N/F	N/F	N/F	N/F	79845981	99344751	50003293	30159401	17280886	106297273	102604268	56087638	72311644	82505602	71522497	67612225	83548436	51053687	35431779	63466396	22193557	24767300	74389206	87185003	114805268	41820359	100675370	74017964	36952024	75675270	71005889	69927241	63232581	67384071	62004928	63487158	22146235	20499192	6364255
"""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	N/F	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	N/F	141129	157583	480999	263542	182051	99639	173741	127010	198424	237966	173939	158146	424659	294027	21498	240348	193716	310010	453805	257223	69240	588179	545411	392768	504585	486016	325038	229822	200973	151094	248259	340851	72338	31913	N/F
asparagine	N/F	N/F	N/F	N/F	N/F	1196472	1274458	1906587	1278074	1541800	1773189	1702084	1145878	2135005	1734437	1253820	1564346	1611051	1586155	1773854	1477567	1496287	1482068	1992218	2235050	2035084	2351970	2417862	1650859	1904962	1444385	1806328	1607408	1886967	1990752	1870710	1841581	660150	355712	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	N/F	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	N/F	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	240919	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	774395	994806	1911662	2332425	819565	613912	219566	435465	1956261	1406004	426221	1309330	2004612	1205999	352982	633229	945081	1110034	743184	768901	N/F	43327	330834	333980	21132	650136	825291	890513	1013936	1050530	1052708	858631	303728	274077	73182
betaine	N/F	N/F	N/F	N/F	N/F	66756100	70079221	71476987	58159125	47627875	54946712	133793084	42417542	120058474	63948155	64792389	81480496	98657101	97370173	37860392	65964912	63858362	40886856	74744679	97959053	65570728	91539582	96920328	45406594	92845712	99244094	70574900	70376646	70091364	76584665	74562899	74961682	23532360	18783693	N/F
tyrosine-13C9-15N	N/F	N/F	N/F	N/F	N/F	140496326	127771457	102386318	131720888	124600200	99135679	64145817	79004758	104844113	80399943	90233508	98341884	75832007	132154438	99773245	133065281	131123200	76174355	153853746	110258753	111721893	87697308	79698171	127872536	135440799	76142573	103285106	97452172	100626723	98956839	92863148	93760199	41435253	37030146	9787848
phosphoethanolamine	N/F	N/F	N/F	N/F	N/F	864470	862580	1592536	1372510	1099885	747934	563441	800130	1245843	1078705	626984	1020312	1031112	1190210	1116755	1110625	1005133	807544	1342591	1089884	989893	1018986	981740	959584	1206044	919539	1078129	879910	969729	1052164	1038876	1048099	350642	275550	22219
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	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-13C4-15N	N/F	N/F	N/F	N/F	N/F	57424416	53741314	43406085	50406693	48934526	48706335	38293634	42343150	45905713	42350594	38335713	45286440	43148075	49151958	45708634	52181922	57161697	36418272	66811972	46972847	51245784	40641365	46560634	58978119	57412501	32603402	44210997	43495956	50401461	48951095	46631722	44431008	14339531	9743449	2183939
guanidinoacetate	N/F	N/F	N/F	N/F	N/F	617796	862455	1899884	903891	748643	755499	1049673	509927	945697	770571	795447	976266	1117385	1612070	1460599	637371	970366	945621	1410719	804196	1083257	873885	905995	859406	826841	1430079	961629	1023171	1062878	913866	1485755	1145976	481350	280929	87133
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	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
glycine_13C2-15N	N/F	N/F	N/F	N/F	N/F	659730	720855	651577	723017	592283	592252	486007	600891	667744	406352	486463	630007	539857	649261	641699	707733	632844	585283	823489	856407	694100	518958	700452	635291	724369	435743	519367	581482	572554	729624	628598	640928	205394	63155	10004
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
nicotinamide	N/F	N/F	N/F	N/F	N/F	79845981	99344751	50087041	30159401	17280886	106297273	102604268	56087638	72267538	82505602	71351015	67823140	83785268	51053687	35431779	63466396	22193557	24767300	74389206	87185003	114805268	41820359	100431469	74017964	36922435	75675270	71334420	69927241	64041757	67384071	61859335	63294162	22146235	20499192	6240849
Alpha-Ketoglutarate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
thiamine	N/F	N/F	N/F	N/F	N/F	47789	97560	16377	50256	N/F	31957	58078	30307	N/F	N/F	N/F	N/F	N/F	117004	N/F	N/F	56841	38602	69155	54881	N/F	N/F	20397	32663	N/F	54013	N/F	44434	59744	N/F	43765	54853	22219	43905	17203
Glycerophosphocholine	N/F	N/F	N/F	N/F	N/F	46085431	34460372	179579941	52020684	32954340	55153422	45405737	30479377	75091268	61221459	37372871	81761414	99291894	102335665	52296396	50509577	51070429	50420141	89772416	59388490	31837164	49477204	68795622	56007228	44927780	123626068	68300625	62676147	65834237	68870875	75125781	66375425	20951709	15229452	2811304
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
arginine	1035414	N/F	N/F	N/F	N/F	541000044	554515626	559739008	415028485	429551831	493529627	515660054	425180453	529894105	423337246	433374906	408542909	543485119	496528116	382617427	475243681	469847665	445924674	707445366	544973733	391565269	434166347	616487968	439322806	425690686	521908301	471119691	475502319	493650093	503080911	493803926	507852761	283268589	257415771	109632489
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
thymidine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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 sulfoxide	33172	N/F	N/F	N/F	N/F	14016575	10082346	34117379	23717529	14535972	27931258	34402636	6668269	23508233	19883699	28010145	22984972	26976052	21347794	21701003	26908175	24046639	45119687	17319474	17957505	20412753	16046782	35303155	18407279	15436182	26053776	20775160	21001334	27064470	25768779	25541760	23721480	8658802	5945166	1589492
creatinine	N/F	N/F	N/F	N/F	N/F	48387920	53582122	42247708	33354132	39471240	61916543	52210915	43628001	54216498	37873377	55558823	52025489	43158697	50527894	40175422	33153142	25042833	24028885	52498442	37662239	53844381	44009840	57693627	30912914	42411704	42385443	45331645	44658923	41908950	43019337	43868213	41362568	21817169	18007908	6148728
3-methyl-2-oxopentanoic_acid	N/F	N/F	N/F	N/F	N/F	632836	655418	599064	N/F	850860	N/F	N/F	818607	N/F	681380	N/F	N/F	N/F	N/F	6341882	831324	841273	N/F	1004499	N/F	4401745	1011288	555846	1117864	1815515	N/F	N/F	1130337	1302510	757977	1321015	1137651	N/F	N/F	N/F
N2-acetyllysine	N/F	N/F	N/F	N/F	N/F	5083933	N/F	4792063	6773969	5693013	5226646	4518554	4353539	5196667	5116055	4602267	5347594	4750402	5137706	4628509	N/F	2802996	2515068	4846141	5463513	4078114	4691451	6676975	4977685	5029479	4768734	4898149	4897082	4465781	5377870	4255195	5056112	2107960	1921098	553572
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	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	116573	N/F	1131627	129866	N/F	N/F	N/F	106553	322675	198042	N/F	605467	359975	569656	319608	93295	143429	147803	N/F	186817	N/F	N/F	167214	179319	138114	N/F	235973	320668	N/F	198821	N/F	247415	N/F	N/F	67426
ADP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	171299	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	252243	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
lysine	N/F	N/F	N/F	N/F	N/F	154855480	161472235	189295675	143546492	122032433	147920097	160628684	137356490	194949573	156548667	129189105	170236992	177915941	164981972	132395362	148975802	131077732	128955845	206882250	185193974	127514357	140563729	200952514	146534965	149023214	174348618	150177842	151881692	160632882	168676284	160627750	165473093	83579919	68020614	31051870
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	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	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
pyruvate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	7944035	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	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	979997	607587	N/F	N/F	N/F	N/F	484925	N/F	N/F	N/F	748214	238352	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	52947	N/F	N/F	N/F	94712	N/F	187031	209948	N/F	N/F	N/F	N/F
hypoxanthine	N/F	184884	N/F	N/F	N/F	293080823	379989234	657495381	241523344	211831024	299330731	484929724	270014612	518500171	213377908	304527223	363269605	522701589	535556130	48528903	313185205	405284444	345925725	810639791	504489475	69942717	242314504	338113257	257750381	257432784	653155613	372589684	362482651	362293575	359191849	362162341	355052245	181435541	150244713	62483433
IMP	N/F	N/F	N/F	N/F	N/F	703746	230946	3208512	3480856	N/F	195232	N/F	389749	N/F	225693	N/F	1573824	4946666	1378942	N/F	N/F	N/F	N/F	N/F	N/F	77769	N/F	781072	N/F	N/F	94756	531083	544812	617844	648305	602349	633399	243339	169330	4613
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
5-Hydroxyindole-3-Acetate_unc	N/F	N/F	N/F	N/F	N/F	679150	N/F	N/F	N/F	816136	N/F	N/F	N/F	N/F	503358	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	529714	N/F	N/F	N/F	665397	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	117379	N/F	N/F	N/F	N/F	98707	45207	N/F	N/F	N/F	N/F	N/F	N/F	53695	N/F	64579	N/F	102987	122353	N/F	53368	N/F	N/F	142067	27566	N/F	26316	21441	87459	27300	130297	94178	56822	16763	13637
adenosine_unc	N/F	N/F	N/F	N/F	N/F	319555339	358889187	360543158	243430525	316431069	388901376	332540736	296617168	316643511	194010523	406139655	328568877	326806568	305654377	893031	560613888	398897278	344988114	580730417	287090354	18975334	379868502	499601574	341502137	399388787	444840563	340940112	333610538	331212830	337240510	322123179	310739828	148200469	138986911	63345487
uric acid_unc	N/F	N/F	N/F	N/F	N/F	11323934	14441197	17318303	10529923	12619650	15723086	20934013	7394274	19348819	22407212	17921183	14466258	14735252	19498053	15147045	4439327	12159778	11482900	9169459	14160184	7051221	7363297	8158953	8654909	7217236	11231100	12830896	13083710	12990159	12762725	12889174	12308988	6860947	6116224	3127018
2-aminoadipate	N/F	N/F	N/F	N/F	N/F	33157353	35040366	26796039	29572478	32320960	24161861	20512789	31272892	25816869	23618395	21708570	24436944	26445965	32724798	29085116	25568701	32152174	25220490	37226987	21546273	25429086	20551775	17685810	31617789	38309280	21692891	23977199	27643119	28764495	26219897	28185893	29856083	16615743	14189468	5467689
cytidine	N/F	N/F	N/F	N/F	N/F	63131495	73760624	82108612	53493875	58784455	59555494	64294378	54450027	72479386	49277605	51711586	59243360	70920719	81910553	6051081	51797743	74549437	45804723	98359475	64536031	6142070	42252598	57702132	47599654	48332503	62252153	55290405	57131623	53785968	55841341	51369199	54393927	24149098	20218670	6592821
C5 Carnitines	N/F	N/F	N/F	N/F	N/F	599968	900785	2527482	1261811	1363391	1016774	1266480	637613	1033000	481978	813420	819345	840519	1710631	3748652	1126462	1292387	905508	1662409	949630	695379	1352659	949899	1023639	1125779	2886052	1360586	1429868	1553385	957437	1354089	1277300	538288	469371	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	N/F	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	N/F	N/F	76366	145178410	156369681	89481338	122186514	80558621	51429100	59153461	104807589	160822051	135690682	67498429	117479455	173333810	147191672	126787137	150320638	35755464	35962933	65136284	179104112	94227706	106412218	58592016	50430458	102534785	183411167	105820303	111343268	106040880	104565045	112025799	100222238	59038940	47502581	18661928
glutamine	N/F	N/F	N/F	N/F	N/F	1858314051	2130824915	2463039217	2063613807	1808495133	2167742849	1923951102	1727343922	2160772983	2123083172	1861509614	2064963146	2312501358	1794981771	2202760737	2007550915	2010253919	1835614796	2533961244	2214665039	2049308238	2120276090	2749537743	2176225200	2021340169	1877448678	2113415146	2034792387	2119993559	2064484054	2188657975	2091996378	978949652	728754923	267517738
phosphocholine	N/F	N/F	N/F	N/F	N/F	22270366	23110867	53152971	25999027	21066177	24571228	19438977	17872860	29874286	27065462	15920889	25267065	33087720	34971562	23126499	23335678	24502375	19054571	49101572	27957702	20272529	20018950	23349311	43432988	20357704	43761685	27823885	25693855	29744013	33879593	34870309	29279985	8843740	5750758	1615736
fumarate	N/F	N/F	N/F	N/F	N/F	3947804	3022615	4316283	4401462	3522032	4130941	4027306	3049402	4594319	5046833	3217733	3544001	5464946	4325642	5323298	5015182	5051667	3891256	2666118	4461527	5499249	4537561	4287219	3802930	4154542	5208168	3671432	3451228	4239462	4111254	4612880	3977743	2683480	2037153	833825
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
leucine-13C6-15N	N/F	N/F	N/F	N/F	N/F	125962129	129464151	132717928	137534339	140435973	104329194	104182340	103587798	145244639	98714926	111147821	109982611	115982861	131371800	131459731	139847115	148741983	92301428	147680683	130077576	126286186	118183240	109507674	124390804	159257719	109850000	124245914	125196376	118263077	114943727	116691074	112611515	36970936	36695503	8433092
ornithine	1898551	N/F	N/F	N/F	N/F	4711848	4948658	5806934	4510316	5700862	15576610	7246420	4012903	5027121	4992683	5337315	4623211	4287791	6232252	3504095	4848769	6400455	5508080	9306564	4852315	4374802	7160755	8242305	6033225	5007611	6383535	6209877	5906336	5834237	6241363	6168519	6105727	4593156	4289903	2823121
guanosine	N/F	N/F	N/F	N/F	N/F	12368221	16278712	18880050	8261572	10350861	12016627	15438145	10184459	16301079	6681350	10825261	11833485	15874729	20486397	N/F	11684104	15258951	9399148	24192770	15100478	589984	7530185	11334419	9669901	10015609	15226197	11282750	11413112	11937295	11100545	12171055	11043746	5055396	4168023	1346988
threonine	N/F	N/F	N/F	N/F	N/F	105464576	97126088	91545416	101157328	96828506	80030843	68572945	75156338	81473924	72277407	54784192	79909906	81655259	112601783	93204974	129222717	110334813	66954212	122730658	82499482	78194007	84829290	101112405	89266819	145414074	50833962	79841366	71023635	84918476	91638498	87648920	83903477	25194780	15746973	3227639
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
trans-urocanic acid	N/F	N/F	N/F	N/F	N/F	16580836	16062491	38991854	26394115	82961816	147376359	64922341	12457276	37002194	50867678	38958508	52506306	57220327	11336455	47091730	21321373	28043542	39035402	40141984	39068138	62056592	65684750	41195479	18408497	20146090	52760091	41010121	38577441	42770991	35666429	40077044	41409219	17661531	15012077	4502845
methylthioadenosine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	70343	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	65533	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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	N/F	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	N/F	N/F	N/F	5339112	6105157	6846358	6319681	5776271	6631606	4124359	5703654	6037857	5846191	4895850	5028212	5503616	6944883	2389735	4386861	4635631	3705518	5504587	4200594	2535985	3970798	5722357	5811291	4490100	4434404	4744761	4984056	4585074	4027035	5243684	4927396	3374211	2901412	1266331
guanine_unc	N/F	N/F	N/F	N/F	N/F	13480349	14454200	14779848	N/F	6380177	6940444	18963600	8644043	N/F	N/F	20580245	10071972	N/F	17368848	N/F	13665217	6801533	5844007	15493421	4094574	N/F	20219212	17029827	19234331	20848559	23405212	9925302	10640990	10816498	10521783	9705717	9803163	6071045	4306479	1984854
aspartate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	2164693	N/F	N/F	2684848	N/F	N/F	N/F	N/F	N/F	N/F	2047434	1809126	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	5025463	5268889	4713755	4942381	3481843	3948144	2728702	3765805	5201059	3444450	3179316	4167455	3953120	3353286	3153941	4458666	5082204	3497245	4301912	3738946	4850287	3348578	3905403	5172338	4310339	3020029	3679301	4407138	3774464	3562580	4957818	3733936	1523217	1672880	499171
acetoacetate	N/F	N/F	N/F	N/F	N/F	15441031	21195743	11247840	14364907	16072053	16972310	10510884	14743959	10512527	9452963	6971226	6800736	11426884	16170385	11599515	16187313	16917875	6229796	16107730	10937897	13569738	14639285	13020346	13323277	18503776	7999003	12098954	11938376	12362862	13878870	15300426	13942850	1659544	N/F	N/F
phenylalanine	N/F	N/F	N/F	N/F	N/F	92241237	91548759	98178532	82286679	80875095	110257714	89953854	81656126	113519139	91001902	81998769	92869708	98118876	111191319	113727305	92498312	95541364	73246068	155745402	119895755	89684436	102009711	118168590	104864737	106236324	101727494	100606784	102344279	97238613	98477238	97294362	93324810	41195243	39173370	8038678
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	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cAMP_unc	N/F	N/F	N/F	N/F	N/F	1166318	1479068	1047090	967410	532620	1060089	1785416	808844	1584507	368557	1119693	1143227	896362	449412	N/F	1482345	1325936	1242656	2995463	1429090	N/F	1109842	2009706	1587929	1458354	3132457	1218461	1092568	1098074	1076768	1033480	1192882	270831	322647	58311
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	N/F	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	N/F	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-ureidopropionate	N/F	N/F	N/F	N/F	N/F	1218672	413226	N/F	854625	N/F	820649	N/F	N/F	402674	N/F	733666	N/F	N/F	N/F	375997	1342497	985424	N/F	N/F	1065933	N/F	N/F	N/F	343654	N/F	N/F	489534	N/F	N/F	N/F	N/F	N/F	N/F	203920	N/F
Glycerol 3-Phosphate	N/F	N/F	N/F	N/F	N/F	1177101	1249490	2810116	1356552	1275996	968575	1342402	844237	1315452	1131749	1062802	1412713	2013945	1378016	994083	1505126	1833655	1284503	2131502	1510553	775498	1370279	1374424	1192433	1503689	1588720	1368891	1266849	1628481	1413106	1325061	1167843	558607	414963	94656
Phenylacetyl glutamine	120348	N/F	435747	214631	248557	248583	142327	293751	202012	166300	235143	341179	125187	333230	513762	182374	1399012	634610	154912	423073	283450	187658	680903	380562	312495	602354	343832	292283	132304	271818	317547	404218	428604	768069	1362372	1411798	633468	140128	191205	275778
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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
"""glutamate-13C5,15N"""	N/F	N/F	N/F	N/F	N/F	4918878	5416345	6170534	5945660	5381007	5563181	5833916	4698629	6100408	5926558	5485423	5604385	6299429	5194463	6410314	5900098	5602757	5535211	5942427	6066560	6189980	5455628	5709060	5531065	5441221	5413618	5922429	5646669	5621073	5632007	5397045	5525276	2913901	2198035	1149078
acetylmethionine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	27726	25145	N/F	N/F	N/F	N/F	N/F	24929	31103	36589	81526	N/F	94749	91575	N/F	95405	N/F	28003	233973	N/F	13290	231213	N/F	19919	55011	N/F	20993	N/F	46663	N/F	N/F	N/F
palmitate	269972	1068679	746616	737836	N/F	2397645	939771	1956755	536878	20645251	1438411	1252057	1729847	931809	4560949	3010092	1009674	N/F	N/F	1647496	878922	N/F	1675247	1724827	3067449	1698543	1117882	5246586	1066692	833303	1234429	1589388	1685875	1995076	986299	666866	694126	N/F	1494895	719338
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	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
propionylcarnitine	N/F	764040	N/F	N/F	N/F	1605191	1382540	4219512	1484898	1437413	1655897	1689173	1085224	2151721	1977769	2087481	1596003	2787062	3850730	1983356	952263	1760756	1152758	2524943	1621253	406939	1287278	1345682	1000642	1182171	4710607	2066286	2083742	1971561	2191424	1932387	1807603	1332464	857325	246640
acetylcarnitine	N/F	N/F	N/F	N/F	N/F	49713033	40841978	123811396	64035538	32526439	48051631	55615840	33244216	76766761	55457886	41640331	66877300	110864850	91076652	131309951	33156191	42434265	36008390	82544881	63504364	37648433	37790427	56482027	30422054	36881022	115895085	65614738	63098860	59982003	63398488	61393417	54161879	21350423	19681302	4957971
glutamate	N/F	N/F	N/F	N/F	N/F	935405	601230	3147751	1308243	896771	1891887	1161216	705494	1595967	2707876	1111379	1677488	2840458	1998704	N/F	N/F	685207	1377631	1685253	N/F	N/F	1595519	1321456	1133850	779916	1947457	1407880	1828832	1830727	1835215	2039980	1654409	700516	1059452	466050
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	N/F	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
alanine-13C3-15N
"Fructose 1,6-bisphosphate"
asymmetric dimethylarginine (ADMA)
Picolinate
3-hydroxybutyrate
UDP
AICAR
CTP
AMP
serine
2-oxoadipate_unc
hypotaurine
ATP
CMP
methionine-13C5-15N
carnosine
F6P_G1P_unc
3-phosphoglycerate
saccharopine_unc
Alpha-Lipoic Acid_unc
ALA_114
Sedoheptulose-7-phosphate
folate_unc
"""arginine-13C6,15N4"""
pseudouridine_unc
GAR
orotate
Isoleucine-13C6-15N
homocysteine
Butyrylcarnitine
dTTP
GMP
1-methylnicotinamide_unc
Ribose 1-phosphate_unc
ascorbate
sarcosine
dihydroxyacetone_phosphate
2-oxobutyric_acid
GSH_13C2-15N-Ellmans
lactatic_acid
cystathionine
glycerate
tyrosine
dTMP
adenine
glycine
GTP
cytosine_unc
NADP
Nicotinic Acid
ADP-ribose_unc
N-acetylphenylalanine
Pipecolate
xanthine
valine
dihydrofolate_unc
anserine_unc
erythrose_4-phosphate_unc
histidine
tryptophan
leucine
phosphocreatine
PRPP_unc
xanthosine_unc
indolelactate
Glucose 6-phosphate
citrate
S-methylcysteine_unc
N-acetylglutamate
S-Adenosyl-L-Homocysteine
uridine
creatine
allantoin
aspartate-13C6-15N4
Kynurenic Acid
alanine
acetylserine
lysine-13C6-15N2
cystine
Piridoxine
methionine
dUMP
dihydroorotate_unc
6-phosphogluconate
mannose
Pyridoxal
cis-aconitate
Itaconic Acid
inosine
argininosuccinate
acetylaspartate
biotin
taurine
N-acetylornithine
dCytidine
proline
N-acetylglutamine
N-acetylmethionine
isoleucine
acetylglutamate
carnitine
amidoadipate
proline-13C5-15N
glucose
N-acetylcysteine
FAD
3-methyl-2-oxobutyrate
malate
succinate
histidine-13C6-15N3
phenylalanine-13C9-15N
homocitrulline
GSH-13C2_15N
gamma-aminobutyric_acid
hydroxyproline_gammaALA
citrulline
2-hydroxyglutarate
serine-13C3-15N
valine-13C5-15N
cysteine_unc
O-phosphoethanolamine_unc
niacinamide
"""2,3-BPG_unc"""
GSH_Ellmans
asparagine
Acetyl CoA
myo-inositol
GDP
GSSG
betaine
tyrosine-13C9-15N
phosphoethanolamine
CDP
Riboflavin
threonine-13C4-15N
guanidinoacetate
UTP
cysteine-glycine
glyceraldehyde_3-phosphate
Carbamoyl Aspartate
glycine_13C2-15N
phosphoserine
nicotinamide
Alpha-Ketoglutarate
thiamine
Glycerophosphocholine
acetylglycine
arginine
UDP-GlcNAc
thymidine
uracil
Methionine sulfoxide
creatinine
3-methyl-2-oxopentanoic_acid
N2-acetyllysine
UMP
GSH
choline
ADP
lysine
Coenzyme A
dimethylglicine
NADPH
pyruvate
acetylalanine
NAD+
hypoxanthine
IMP
dATP
5-Hydroxyindole-3-Acetate_unc
folic_acid
adenosine_unc
uric acid_unc
2-aminoadipate
cytidine
C5 Carnitines
UDP-hexose
Pantothenate
glutamine
phosphocholine
fumarate
NADH
leucine-13C6-15N
ornithine
guanosine
threonine
2-hydroxybutyric_acid
trans-urocanic acid
methylthioadenosine
trimethyllysine
S-Adenosyl-L-methionine
guanine_unc
aspartate
beta-alanine
acetoacetate
phenylalanine
cysteine_13C3_15N1
gamma-glutamyl-alanine
p-aminobenzoate
cAMP_unc
phosphoenolpyruvate
kynurenine
3-ureidopropionate
Glycerol 3-Phosphate
Phenylacetyl glutamine
CDP-choline
"""glutamate-13C5,15N"""
acetylmethionine
palmitate
Ribose_Ribulose 5-phosphate
formyl_methionine
propionylcarnitine
acetylcarnitine
glutamate
2-aminobutyric_acid
METABOLITES_END
#END