#METABOLOMICS WORKBENCH boryana_ptrva_20240115_181227 DATATRACK_ID:4573 STUDY_ID:ST003081 ANALYSIS_ID:AN005039 PROJECT_ID:PR001918
VERSION             	1
CREATED_ON             	February 16, 2024, 10:28 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics of Mouse Embryonic CSF Following Maternal Immune Activation
PR:PROJECT_SUMMARY               	The embryonic cerebrospinal fluid (eCSF) is critical for the developing central
PR:PROJECT_SUMMARY               	nervous system (CNS), from neurogenesis to lifelong cognitive functions. Changes
PR:PROJECT_SUMMARY               	in eCSF composition due to inflammation can impact brain function. We recently
PR:PROJECT_SUMMARY               	identified an abnormal cytokine signature in eCSF following maternal immune
PR:PROJECT_SUMMARY               	activation (MIA), a mouse model of autism spectrum disorder (ASD). We
PR:PROJECT_SUMMARY               	hypothesized that MIA leads to other alterations in eCSF composition and
PR:PROJECT_SUMMARY               	employed untargeted metabolomics to profile changes in the eCSF metabolome in
PR:PROJECT_SUMMARY               	mice after inducing MIA with polyI:C. We report these data here as a resource,
PR:PROJECT_SUMMARY               	including a comprehensive MS1 and MS2 reference dataset, and present additional
PR:PROJECT_SUMMARY               	datasets comparing two mouse strains (CD-1 and C57Bl/6) and two developmental
PR:PROJECT_SUMMARY               	time points (E12.5 and E14.5). Targeted metabolomics further validated changes
PR:PROJECT_SUMMARY               	in eCSF upon MIA. We show a significant elevation of glucocorticoids and
PR:PROJECT_SUMMARY               	kynurenine pathway related metabolites. Both pathways are relevant for
PR:PROJECT_SUMMARY               	suppressing inflammation or could be informative as disease biomarkers. Our
PR:PROJECT_SUMMARY               	resource should inform future mechanistic studies regarding the etiology of MIA
PR:PROJECT_SUMMARY               	neuropathology and roles and contributions of eCSF metabolites to brain
PR:PROJECT_SUMMARY               	development.
PR:INSTITUTE                     	Boston Childrens Hospital
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                   	Metabolome changes in embryonic CSF (Part 3)
ST:STUDY_SUMMARY                 	Targeted MS analysis of embryonic CSF at E12.5, 2.5 hours after PolyI:C or
ST:STUDY_SUMMARY                 	saline injection in mother.
ST:INSTITUTE                     	Boston Children's Hospital, Harvard Medical School
ST:LABORATORY                    	Kanarek Lab
ST:LAST_NAME                     	Petrova
ST:FIRST_NAME                    	Boryana
ST:ADDRESS                       	Enders 1116.2 300 Longwood Ave
ST:EMAIL                         	Boryana.Petrova@childrens.harvard.edu
ST:PHONE                         	6179197352
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_blank1; Sample source information=blank
SUBJECT_SAMPLE_FACTORS           	-	2	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_blank2; Sample source information=blank
SUBJECT_SAMPLE_FACTORS           	-	3	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_blank3; Sample source information=blank
SUBJECT_SAMPLE_FACTORS           	-	4	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_blank4; Sample source information=blank
SUBJECT_SAMPLE_FACTORS           	-	5	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_blank5; Sample source information=blank
SUBJECT_SAMPLE_FACTORS           	-	6	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_blank6; Sample source information=blank
SUBJECT_SAMPLE_FACTORS           	-	7	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):saline | Timepoint of Collection:2.5h	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP963; Sample source information=embryonic CSF
SUBJECT_SAMPLE_FACTORS           	-	8	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):PolyIC | Timepoint of Collection:2.5h	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP964; Sample source information=embryonic CSF
SUBJECT_SAMPLE_FACTORS           	-	9	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):saline | Timepoint of Collection:2.5h	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP965; Sample source information=embryonic CSF
SUBJECT_SAMPLE_FACTORS           	-	10	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):PolyIC | Timepoint of Collection:2.5h	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP966; Sample source information=embryonic CSF
SUBJECT_SAMPLE_FACTORS           	-	11	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):saline | Timepoint of Collection:2.5h	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP967; Sample source information=embryonic CSF
SUBJECT_SAMPLE_FACTORS           	-	12	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):PolyIC | Timepoint of Collection:2.5h	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP968; Sample source information=embryonic CSF
SUBJECT_SAMPLE_FACTORS           	-	13	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):saline | Timepoint of Collection:2.5h	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP969; Sample source information=embryonic CSF
SUBJECT_SAMPLE_FACTORS           	-	14	Sample source:mock tube | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP970; Sample source information=mock tube
SUBJECT_SAMPLE_FACTORS           	-	15	Sample source:mock tube | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP971; Sample source information=mock tube
SUBJECT_SAMPLE_FACTORS           	-	16	Sample source:mock tube | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP972; Sample source information=mock tube
SUBJECT_SAMPLE_FACTORS           	-	17	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP973_pool1xa; Sample source information=Pool (BP963-972) 1X
SUBJECT_SAMPLE_FACTORS           	-	18	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP973_pool1xb; Sample source information=Pool (BP963-972) 1X
SUBJECT_SAMPLE_FACTORS           	-	19	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP973_pool1xc; Sample source information=Pool (BP963-972) 1X
SUBJECT_SAMPLE_FACTORS           	-	20	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP974_pool03x; Sample source information=Pool (BP963-972) 03X
SUBJECT_SAMPLE_FACTORS           	-	21	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP975_pool01xa; Sample source information=Pool (BP963-972) 01X
SUBJECT_SAMPLE_FACTORS           	-	22	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	RAW_FILE_NAME=20220303_QEF1_HILIC_eCSF_PolyIC2h5m_BP975_pool01xb; Sample source information=Pool (BP963-972) 01X
#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). All mice were housed in a 12h light-dark cycle with ad libitum
CO:COLLECTION_SUMMARY            	access to food and water. CSF, eCSF, was collected from the cisterna magna of
CO:COLLECTION_SUMMARY            	the pup embryos and mother, and centrifuged at 5,000g for 10 min. at 4 °C to
CO:COLLECTION_SUMMARY            	remove any tissue debris. CSF samples were kept on ice and analyzed the same day
CO:COLLECTION_SUMMARY            	as collection.
CO:SAMPLE_TYPE                   	Cerebrospinal fluid
#TREATMENT
TR:TREATMENT_SUMMARY             	For polyI:C experiments: Pregnant female mice were injected intraperitoneally
TR:TREATMENT_SUMMARY             	(route of administration) with a single dose of 20 mg/kg polyI:C (sigma aldrich)
TR:TREATMENT_SUMMARY             	and controls will receive an injection of 0.9% saline embryonic day 12.5-14.5.
TR:TREATMENT_SUMMARY             	Samples were collected 2.5-3hrs post-injection.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Per condition, 5uL of maternal serum, CSF, were extracted by brief sonication in
SP:SAMPLEPREP_SUMMARY            	200/100μl (serum/csf) 80% methanol, supplemented with isotopically labeled
SP:SAMPLEPREP_SUMMARY            	internal standards (17 amino acids and reduced glutathione, Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories, MSK-A2-1.2 and CNLM-6245-10). 10uL Embryonic CSF (eCSF) was
SP:SAMPLEPREP_SUMMARY            	extracted per condition using the previously described buffer quantity, and the
SP:SAMPLEPREP_SUMMARY            	flash frozen liver chunks were extracted in 300uL of the previously described
SP:SAMPLEPREP_SUMMARY            	buffer. After centrifugation for 10min. at maximum speed on a benchtop
SP:SAMPLEPREP_SUMMARY            	centrifuge (Eppendorf) the cleared supernatant from CSF and eCSF was dried using
SP:SAMPLEPREP_SUMMARY            	a nitrogen dryer. Samples were reconstituted in LCMS water by brief sonication.
SP:SAMPLEPREP_SUMMARY            	Extracted metabolites were spun again and cleared supernatant was transferred in
SP:SAMPLEPREP_SUMMARY            	LC-MS microvials. Serum followed the same protocol, except that an additional
SP:SAMPLEPREP_SUMMARY            	20-minute centrifugation was administered, and homogenization for 5 minutes.
SP:SAMPLEPREP_SUMMARY            	Final LCMS water reconstitution values for tissue type were 50uL (maternal and
SP:SAMPLEPREP_SUMMARY            	embryonic serum), 15uL (maternal CSF and eCSF),. 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).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	ZIC-pHILIC
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	SeQuant ZIC- pHILIC (150 x 2.1mm, 5um)
CH:SOLVENT_A                     	100% acetonitrile
CH:SOLVENT_B                     	100% water; 20mM ammonium carbonate, 0.1% ammonium hydroxide
CH:FLOW_GRADIENT                 	0-20: linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B;
CH:FLOW_GRADIENT                 	20.5–28 min: hold at 20% B.
CH:FLOW_RATE                     	0.150mL/minute
CH:COLUMN_TEMPERATURE            	25
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	HESI
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	a.u.
MS_METABOLITE_DATA_START
Samples	1	2	3	4	5	6	7	8	9	10	11	12	13	14	15	16	17	18	19	20	21	22
Factors	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:blank | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):saline | Timepoint of Collection:2.5h	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):PolyIC | Timepoint of Collection:2.5h	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):saline | Timepoint of Collection:2.5h	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):PolyIC | Timepoint of Collection:2.5h	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):saline | Timepoint of Collection:2.5h	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):PolyIC | Timepoint of Collection:2.5h	Sample source:embryonic CSF | Developmental Timepoint:E10-12.5 | Treatment (Maternal Injection):saline | Timepoint of Collection:2.5h	Sample source:mock tube | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:mock tube | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:mock tube | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-	Sample source:Pool | Developmental Timepoint:- | Treatment (Maternal Injection):- | Timepoint of Collection:-
adenosine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	431168	N/F	N/F	N/F	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-13C4_15N2	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
CDP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Succinylacetone	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	39029	N/F	N/F	N/F	298861759	324322899	326253685	298392382	333305324	247206189	302653623	15959889	13040417	14438853	299825674	299108381	309238168	160280564	47794036	48702223
S-CARBOXYMETHYLCYSTEINE	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	38901539	33038652	43308007	31182937	44608015	40993370	51720165	573097	898842	915117	42004786	38072790	43628893	34402893	23997842	23073863
indolelactate	27737	31624	34897	21715	34353	62672	2507034	3174101	4195517	3312488	3234132	5126319	5295153	N/F	N/F	N/F	2526551	3554701	3951690	2282390	1094486	973292
phosphocholine	12326869	11973108	20909363	10494435	18868605	12332536	660358075	536192359	538756333	513697435	417925663	566494682	398705295	1839243	3829483	49742359	542158838	544172950	579037334	222874728	81630983	134889953
guanine	N/F	N/F	N/F	N/F	56894	116006	84388201	60619231	56989266	60721160	38634747	49261203	51362026	266445	N/F	2130187	57483690	56217761	55757181	29719261	17912130	17551223
aspartate-13C6-15N4	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
biotin	N/F	N/F	N/F	N/F	N/F	N/F	54912360	42062202	31089202	38352788	17580739	26225446	37757570	N/F	N/F	N/F	36916316	34935901	33292358	17714343	6357965	6317666
2-hydroxyglutarate	N/F	N/F	N/F	N/F	N/F	N/F	121967029	119679859	97774305	123790787	105916800	100197083	117166830	63564396	76796952	64441546	100478478	96533640	130068060	69219679	30660357	28285839
Glucose 6-phosphate	N/F	N/F	N/F	N/F	N/F	N/F	1929806	1320103	1657073	1302875	1873283	1484899	1183168	N/F	N/F	N/F	1425702	1352722	1303792	393157	96465	74180
dCytidine	N/F	N/F	N/F	N/F	N/F	N/F	62172578	69131163	79245953	78538593	84666916	98152372	77154636	N/F	2552452	N/F	80948325	76569325	85122696	30647975	11452142	10859931
N-acetylglutamine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Glycerophosphocholine	3236958	3114605	4798207	2205613	4125697	3112145	996818103	790905370	1001335860	883418205	1008323697	921753771	1154675277	6499062	3935325	24080749	1013540785	973107108	987323058	495498819	187349358	190896234
cAMP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	30651	N/F	N/F	N/F	N/F	117093716	193344398	276719881	181567106	188318173	411893189	237362207	N/F	N/F	N/F	221580872	210901327	218119155	116644595	37326179	42309204
adenine	N/F	N/F	2748214	N/F	N/F	2090374	10117775	8318766	8080658	8511900	6705804	9966028	12741315	N/F	N/F	N/F	10831056	11069168	9809857	6036815	3373657	5948639
glycine	N/F	N/F	N/F	N/F	N/F	N/F	19230354	18542864	19336727	17223805	20127538	17717304	23416166	6917896	6925235	6530607	18090305	19102463	19416221	9288598	2433235	3268069
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-acetylserine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
UMP	5281	5853	4427	N/F	N/F	N/F	2951868	2066984	775899	991583	265649	1122790	N/F	N/F	N/F	N/F	1060694	1009120	1055770	365892	156206	100775
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
O-phosphoethanolamine	N/F	N/F	N/F	N/F	N/F	N/F	27291203	16956628	18759929	18351320	17357439	19404933	16792793	N/F	N/F	N/F	19185024	19479382	19341458	7702648	2383932	2182902
ADP	31380	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	4468472	4596873	8173519	3605058	8291282	4462302	28040256894	31153199668	29213936279	31041879390	28574763541	31006073026	36077787886	4995476	3148316	20216213	31407881356	31043519524	31303684521	15653063276	6342640282	5621713400
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
4-Hydroxyphenylpyruvic 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
histidine	N/F	N/F	1752715	N/F	4513194	1544989	4147841978	2891282353	4201362205	3573654478	3302476271	4174755192	4060082138	2760539	N/F	5211274	3792168477	3783384019	3760892955	2968479771	1738965309	1649757484
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
HIAA	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Cholic acid	N/F	N/F	N/F	N/F	N/F	N/F	565704	308957	568121	521717	449527	4544944	883405	N/F	N/F	N/F	777094	803192	811487	294276	92557	82252
cis-aconitate	N/F	N/F	N/F	N/F	N/F	N/F	288962546	292225805	367006952	344410151	374910254	366537836	459319978	N/F	4414174	1774451	357615864	323565658	365450256	202275109	96012498	89346177
anserine	N/F	N/F	N/F	N/F	N/F	N/F	2309259	2747051	3604301	2906610	2858362	1902025	2568853	N/F	N/F	N/F	3039579	3015597	2757272	1226264	751180	547128
Lythocholic 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
threonine-13C4-15N	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
Itaconic Acid	N/F	N/F	N/F	N/F	N/F	N/F	94313195	95587621	99317033	90295507	96959193	94141579	93580912	85921982	79858142	95374894	96508905	94095370	97273111	35543483	14433494	10109487
L-LEUCINE_13C6	N/F	N/F	N/F	6554	9010	N/F	1189713	675124	982886	880329	848583	1351494	802223	2456370	983904	1687821	455866	470035	815500	311818	58405	206354
Homocysteine sulfinic 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
folic_acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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-acetylaspartate	303072	318586	406235	225017	365846	231902	18500251	12481182	13727069	12598526	13241790	14036819	12430965	N/F	N/F	N/F	13509266	13531176	14017244	8006778	3063786	3819628
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
allantoin	N/F	N/F	N/F	N/F	N/F	N/F	7515776	6557835	5984769	5388516	7061583	5264148	8153131	N/F	N/F	N/F	6585150	6283117	7555093	2216356	2179428	1897927
Ribose_Ribulose 5-phosphate_3Me-Lys	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	106990	N/F	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	8020659	7568132	8490101	9607509	11269231	6361832	8669258	1215372	N/F	N/F	8721836	10119796	10566799	4953884	1966720	1915657
Cys_Ell	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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
guanidinoacetate	N/F	N/F	N/F	N/F	N/F	92458	114671847	93212983	127211310	106876023	132478175	141388198	153744314	415159	N/F	1251203	120701352	121505652	125264071	67782326	21945377	23109010
GDP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
N-acetylglutamate	52201	80929	196846	N/F	N/F	N/F	12065035	7265759	10486499	11379169	8727331	10424366	9979193	7155366	5818135	6943033	9683536	10394987	9969673	6462874	2151487	1849960
succinyl-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
sorbitol	93582	N/F	N/F	N/F	N/F	N/F	7936799	4684310	5880449	4783729	6137868	5618084	5620923	N/F	N/F	N/F	6913215	5966398	4621831	N/F	202077	374812
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
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
asymmetric dimethylarginine	N/F	N/F	27169	44697	230311	N/F	2432441943	2559680678	2936493454	2773192056	2963954729	3096634253	3381297373	N/F	N/F	204241	3050406292	2849920674	2763357465	1401897950	568968994	514434397
NICOTINAMIDE_13C6	N/F	N/F	N/F	13488	N/F	N/F	3417172	2697589	2812368	2891890	3044694	2194446	2752187	2474933	1836518	2655926	2576942	2565896	2585273	1916152	530338	573212
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
acetylcarnitine	2839399	3205857	4003986	2550323	4546393	3112081	7302221564	6669520500	6960527538	6733214786	7078735719	7232116252	9606113222	5925749	4330725	9760062	7340042662	7394387615	7375219303	3519005910	1295336355	1123509836
arginine	2968360	3557246	4906673	6928644	8806288	7295723	8611013462	8507807385	9958397035	9027030111	9412105762	8194758559	9925358532	10492902	8432491	12212621	9169558043	8969121112	9422857928	5648233735	2895869883	2936183242
L-TRYPTOPHAN_13C11	N/F	N/F	N/F	N/F	N/F	N/F	32668580	29331716	29119194	29358751	29999414	28107835	27982217	39227250	37103645	38706222	29661915	29571123	30350858	12591900	4957777	4505190
valine	58787368	50819835	N/F	48403634	33172845	105493823	2731255548	2668415823	2980544664	2825917921	2473824491	2323229191	2924047488	N/F	N/F	N/F	2516090962	2524732090	2816634071	1723105738	510151755	487275941
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
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
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
ascorbate_unc	249948	N/F	N/F	N/F	N/F	N/F	15066120	22136234	15894947	20580715	10908191	17474482	21694727	5233702	5268755	5541888	15624443	17219214	14100217	10683265	8114184	16551016
amidoadipate	N/F	N/F	N/F	N/F	N/F	N/F	27981404	22359089	37590557	33327936	37578134	28093755	35871998	9947236	9030029	5110795	33476671	30744800	27597525	20007477	4720353	4720078
mannose	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	941659	N/F	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
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
leucine-13C6-15N	N/F	37176	30208	N/F	32418	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	87885
pyruvate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
"5,10-CH=H4PteGlu"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	41824631	25282529	26263993	27552200	22801110	30116742	28462526	N/F	N/F	N/F	28389993	28685425	27959260	17623926	7105138	6959465
pseudouridine_unc	N/F	N/F	N/F	N/F	N/F	19016	62311892	66981579	73751663	65293375	78300846	74566589	71904931	N/F	N/F	N/F	71862862	69013695	69662097	31262008	22667260	19161063
methionine-13C5-15N	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
CoA-Ellmans_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
FUMARIC ACID_13C4	N/F	N/F	N/F	N/F	N/F	N/F	673889	753225	860886	827844	829384	764766	706503	1012523	932515	963726	746866	742323	770034	383016	20601	71360
serine-13C3-15N	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
valine-13C5-15N	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
taurine	1783665	2420383	4429205	1509229	3088728	2041650	896088474	811527207	971083735	803785254	1020420518	705635385	1249586877	340682	N/F	456283	948566636	917157045	948473119	409517234	170709215	153361166
creatinine	3958063	4471476	5917336	2059100	5786657	3817005	1661813632	1653135187	1793536612	1657130883	1770273002	1722369740	1830013901	N/F	N/F	22428908	1714709117	1670778263	1779155906	770063376	279840273	275893142
proline	16386852	16430027	25293821	11405049	22789917	16780447	16524584148	16776387291	17088430962	17258738243	16651197992	15945090622	19324547744	16846295	12750096	71031778	16857135063	16595037665	17185170035	9828958847	3472511717	3436573044
fumarate	N/F	N/F	N/F	N/F	N/F	N/F	53686158	44877542	50745674	49865560	52110775	48617390	47855260	13195429	13287349	13526724	51305964	49299313	46379368	25793214	12499909	11193023
sarcosine	N/F	N/F	N/F	N/F	N/F	N/F	5339776	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
quinolinic_acid	N/F	N/F	N/F	N/F	N/F	N/F	61605606	112225532	152642367	111726991	143225106	152787934	151284007	1809684	1613702	2119187	125643174	126563253	136591796	65232758	18874575	24620711
glycerate	N/F	795268	2051233	N/F	2963228	1169076	18563669981	18914738009	19065360120	19229454508	19406285267	18431825743	18265971748	17172217692	16750225859	18031623056	19009434873	19072047110	19085968381	9025044200	3487962599	3149658497
PALMITATE_U-13C16	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
UDP-GlcNAc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
3-methyl-2-oxopentanoic_acid	N/F	N/F	N/F	N/F	N/F	N/F	117355374	177061049	152446474	133518099	147659897	105375295	199593839	N/F	N/F	N/F	159583776	151002776	139056619	53394235	16387426	13438945
cytosine	N/F	N/F	N/F	N/F	N/F	N/F	321463944	243495821	185228409	221663982	104398890	156994195	216448400	N/F	2922301	2454581	214796239	212202174	208449286	96169164	35063057	27099028
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
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
homocitrulline	N/F	N/F	N/F	N/F	N/F	N/F	196670249	208751908	258917954	185105078	208670816	197667012	229751143	N/F	120882	N/F	212069357	208722165	223562234	127371385	51787277	51123543
H4PteGlu	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
2-hydroxybutyric_acid	N/F	N/F	N/F	N/F	N/F	N/F	213584113	250909844	134112788	140006779	201166472	189760011	318218983	16536854	15593363	19961795	199781827	196993951	194668035	104127995	40186199	32110181
glucose	N/F	N/F	N/F	N/F	N/F	N/F	94924707	48640261	105518515	60708259	97871830	70821876	40435353	3571366	2801771	661532	72300330	73545495	82090347	45436723	20124112	16372649
cytidine	N/F	N/F	N/F	N/F	N/F	N/F	573984524	436219213	339581793	410533633	190111644	276304241	383813870	N/F	2290442	N/F	378065049	373465678	386497143	192749225	73750806	68905038
Ureidosuccinic_acid	4241	6307	N/F	N/F	N/F	N/F	3869515	4146092	4320025	4128362	4131536	4409523	4512616	3478214	3601878	3599078	4392004	4064407	4077468	1717496	666700	473905
INDOLE-3-ACETIC ACID	N/F	N/F	N/F	N/F	N/F	N/F	2196986	2037924	3262663	2053207	2941264	4505114	3901257	N/F	N/F	N/F	3311314	3247031	3065287	1204588	585632	375095
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
leucine	N/F	N/F	661707	582229	899211	N/F	3143279571	3146755971	3301267769	3369339096	2711816814	2201593327	3312121094	3810695	N/F	4217516	2854638471	2852780747	3145642009	1127396105	352641195	331988510
IMP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
SODIUM PALMITATE_U-13C16	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
citrulline	N/F	N/F	N/F	N/F	N/F	N/F	972071040	742886701	992305626	778984408	948882859	847030894	850666752	5496907	5826313	5494218	854701169	831426929	876643046	492913237	120845273	135874379
citrate	N/F	N/F	N/F	4144268	N/F	N/F	5255476678	6066638872	6012227573	5946430600	6084030936	6229473910	6877010896	12233956	46912531	8443662	5778581459	6067369266	6184019958	3405112614	1014516818	1323060398
carnosine	N/F	N/F	N/F	N/F	N/F	N/F	6490579	4613950	5133548	5398109	4248256	3395115	4784418	N/F	N/F	N/F	4513008	4883032	4669511	3319176	1571977	1513640
serine	N/F	N/F	68887	26087	21924	49757	336161673	281108167	339219696	286121509	301964213	284004555	278963972	30978000	28570047	28778157	295280952	288806345	295332516	130353358	36466299	39043017
phenylalanine-13C9-15N	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
uric acid	137104	180799	278940	141454	238484	212050	27445220	34421896	25303742	30927266	31918685	49442412	36218016	N/F	N/F	N/F	33362160	36955500	39959613	15820268	8465528	7137527
Deoxycholic acid	N/F	N/F	N/F	N/F	N/F	N/F	252443	352695	387137	395336	126118	4456107	2732110	N/F	N/F	N/F	373611	517997	475134	101631	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
uridine	N/F	N/F	N/F	N/F	N/F	N/F	20968327	12581564	10747262	12799036	6559262	8674744	11086071	N/F	N/F	N/F	13812228	12117304	11242356	6595015	3166037	2316183
3-ureidopropionate	N/F	N/F	N/F	N/F	N/F	N/F	151624926	152739465	108300163	148453327	142547063	97349435	126208207	N/F	N/F	651819	138369987	135339091	134776851	78080139	30231887	29572767
H2PteGlu	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
"1,4-BUTANEDIAMINE_13C4"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
N-alpha-acetyllysine	N/F	N/F	N/F	N/F	N/F	N/F	17731872	14912873	16102851	17943511	18172160	14913593	24002220	N/F	N/F	N/F	17549513	15546754	16074693	10921044	4072742	4570775
3-hydroxyisobutyric_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
"glutamate-13C5,15N"	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
alanine	2663998	2664684	4292047	2771794	4100306	2582844	1593624006	1743512850	1714115360	1746284606	1720377936	1625379779	1826417014	33290729	26990890	44833052	1655584970	1692072540	1697677317	1043342902	430969472	470946333
dimethylglicine	N/F	N/F	N/F	N/F	N/F	N/F	435341146	347743175	382701412	414578265	432439888	414169448	477143145	N/F	N/F	N/F	298281559	414820319	442911290	175203519	56697751	63651076
propionylcarnitine	488046	N/F	1721255	N/F	N/F	N/F	351963335	282825550	315089277	305612520	348705347	402936729	517528552	N/F	N/F	2826579	369463075	367023455	369531778	136917106	51114831	48900788
Isoleucine-13C6-15N	N/F	43965	56899	N/F	33726	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	87885
asparagine	N/F	N/F	N/F	N/F	N/F	N/F	179783373	130972482	175497855	142795051	136335828	152059783	162010936	N/F	N/F	1214800	152252851	148091887	154686536	67660096	21767982	24129529
cystathionine	N/F	15166	37881	35846	21873	20236	533896	246644	318254	327779	417534	207783	412560	N/F	N/F	84979	355353	559652	777129	173445	321957	1164994
cystine	N/F	N/F	N/F	N/F	N/F	N/F	54084170	58910609	61516166	57045635	49717496	50092979	61412586	N/F	N/F	N/F	54082154	53319521	60290030	26541076	6036583	5570944
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
MTX	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/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	7022195	8729786	9168389	9915576	8778428	10447392	10371868	N/F	N/F	N/F	9409696	9223025	9266728	3347816	1046027	931866
PYRUVATE_13C3	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	117715	168540	335137	183084	328047	195779	2562795597	1969716328	3568344550	1979594093	2929309407	2501658288	2998445340	587418	N/F	1181477	2615314812	2580826753	2650124295	1436936760	550211212	543564653
Glycerol 3-Phosphate	N/F	N/F	N/F	N/F	N/F	N/F	28665680	18930864	25089502	22817306	23239169	19651987	21820438	N/F	N/F	N/F	22286886	22801908	22675475	8975941	2681080	2499022
phosphocreatine	N/F	509932	882763	425612	731974	452098	6454042	5025270	6787810	4502516	5987972	6138082	5139236	N/F	N/F	1296688	6573246	7158617	6943669	2356857	1570889	3013472
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
saccharopine_unc	N/F	N/F	N/F	N/F	N/F	N/F	2404746	2447098	2223378	2663510	3273581	2019408	2955548	N/F	N/F	N/F	2379524	2593933	2934842	1517033	115596	189673
GMP	43531	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Kynurenic Acid	N/F	N/F	N/F	N/F	N/F	N/F	4955404	11467604	15402175	11564794	12704549	24593053	15510415	N/F	N/F	N/F	14840768	14148163	13896560	8794621	4269791	3496139
5-CH3-H4PteGlu	N/F	N/F	N/F	N/F	N/F	N/F	1951146	2165617	1964721	1676971	2205121	2232775	2679166	36582	79439	N/F	1804542	1516220	1926092	1079850	528046	518193
N-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
aspartate	N/F	N/F	N/F	N/F	445067	237098	5879112	3712501	4526141	3045062	3257643	3977886	2943794	1851379	1807964	2394184	4076784	4320690	4082757	1848160	1217462	1895972
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
homocysteic_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
alanine-13C3-15N	N/F	N/F	N/F	N/F	8432	N/F	1755115	2073123	1396920	1510732	1976932	1382792	1607984	17155266	16519969	16160860	1771505	2232569	2379347	1219591	505588	625655
gamma-aminobutyric_acid	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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
L-TYROSINE_RING-13C6	N/F	N/F	N/F	N/F	N/F	N/F	13494602	12835415	12977303	11200704	13178060	11560194	11691383	22579752	21923565	23061935	10427797	12522818	12709286	6783992	2435239	2708853
arginine-13C6-15N4	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	39424340	37383176	37915251	36359771	37425931	36892557	33957775	2175634	2213222	2202019	35136863	38062293	35416298	23507436	9644609	8088760
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
formyl_methionine	N/F	N/F	N/F	N/F	N/F	N/F	5465261	6162067	6468139	4951868	5258219	5255563	7114584	N/F	N/F	N/F	6364094	6025712	5317333	2642409	935604	756110
argininosuccinate_unc	N/F	N/F	N/F	N/F	N/F	N/F	99845438	99239187	106466503	109058085	110126062	88726054	118527386	N/F	N/F	N/F	104434877	102720735	104489024	62444592	34991185	35925452
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
palmitate	N/F	N/F	N/F	N/F	N/F	N/F	274667100	201181798	237092700	217528962	173707545	212499997	164360007	N/F	N/F	N/F	214771994	214411938	196908906	78642193	42355017	26951664
glutamate	1199435	1763621	3002308	1518279	2997658	1801888	26747457	20968083	18539644	18103644	15471358	21931194	13467069	8750692	8726947	11638395	20285488	21518714	21507044	8870694	6657023	10143451
GUANOSINE_15N5	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	2325120	1671134	1685929	1716658	1966906	1791311	1551474	N/F	N/F	N/F	1499110	1296728	1532789	420135	N/F	143425
alpha-keto-isovalerate	N/F	N/F	N/F	N/F	N/F	N/F	25218703	38960822	38882189	28546958	41024951	32604096	48945357	5175650	3744857	6392691	40220437	35882665	34065164	13433482	3903164	3100174
serotonin	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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
PRPP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
C5 Carnitines	200813	N/F	N/F	N/F	N/F	N/F	232518313	184280573	204439769	231799132	188635476	135506872	355444353	N/F	N/F	N/F	216715150	213159223	219124910	85224673	29877966	25606487
GSSG	491064	39516	45519	N/F	93443	N/F	5003239	3768631	4437447	4348622	3834833	3962361	3762022	N/F	N/F	N/F	3955798	3992044	5168994	1844923	536484	939266
choline	N/F	N/F	N/F	35819	N/F	N/F	7384203383	7162572402	4334169424	6970869646	3897503932	4445638963	4637529168	9860821	4576770	15254209	5398961618	5636758879	5764302164	N/F	N/F	N/F
isoleucine	N/F	N/F	1002891	586479	740713	N/F	1285637673	989504556	1207227834	1100768541	826701322	686457730	803042302	N/F	N/F	5229388	1087600949	802948901	946737940	541497775	182876476	196120069
2-oxobutyric_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
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
phenylalanine	205594	158400	400083	N/F	200347	249103	727469871	579706295	690843364	669300525	524590328	844256336	749116967	N/F	N/F	379246	716110836	692566747	676223661	271739897	98458942	77083720
Alpha-Lipoic Acid_unc	N/F	N/F	N/F	N/F	62403	N/F	163683947	164654163	183947233	166160247	164977717	156787296	179840826	153011157	144987627	155643217	152430249	161039747	176350257	66237585	19864616	18350300
tryptophan	N/F	N/F	N/F	63722	95247	78201	1055705072	972544639	1483465164	904764864	1042926142	2005786247	1401136582	N/F	N/F	810675	1278048798	1262204940	1268085014	575904382	201543335	191248723
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
"ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4"	N/F	N/F	N/F	N/F	N/F	3543	1151738	1296050	1589050	1345209	1865908	1350544	1448558	900686	1711042	1868752	2250670	1777384	1125300	1197053	673126	611193
PteGlu	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
INDOLE-3-ACETIC ACID_PHENYL-13C6	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
cysteine_unc	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
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
dihydroxyacetone_phosphate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
trans-urocanate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
phosphoenolpyruvate	N/F	N/F	N/F	N/F	N/F	N/F	891897	1035784	1170763	1236821	1269444	1182253	1001934	N/F	N/F	N/F	1251226	987602	1190547	504942	103622	146364
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
AMP	143307	19709	47551	17618	17418	12627	8851868	5411499	3716352	2607501	1161672	3912289	276509	N/F	N/F	N/F	3893164	3403823	4397554	1733506	605430	476871
lactic_acid	1701323	N/F	3213197	1852450	3317674	1613995	11849299476	13200201991	11879427191	12857851967	12186756740	10504054607	13111062570	N/F	N/F	9038606	12210275136	12141789850	12202664825	5642561141	2221210232	1920180653
glutamine	20831084	25745984	38466030	18894074	37804050	26391468	13191744825	11386315881	13078527902	12028353332	11784391890	12807257695	13057593152	N/F	4962687	65859785	12365110944	12108662368	12757922995	7798732149	3503404283	3695718551
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
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
CMP	N/F	N/F	N/F	N/F	N/F	N/F	147761	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
xanthine	39312	15703	87688	66179	54633	26374	2129566	2064002	1452733	1431849	1454858	1463284	5720254	N/F	N/F	N/F	2429179	2565352	2269718	1911123	1415026	1411157
"THYMINE_1,3-15N2"	N/F	N/F	N/F	N/F	N/F	N/F	2344678	2279618	2538388	2189417	2231620	2392892	2020170	1976766	2293153	2110943	2373840	2301218	2105495	942422	269642	196572
Butyrylcarnitine	892872	652113	985830	N/F	N/F	N/F	777101910	717697947	804414172	806696974	827583802	735453803	1106991823	620758	N/F	N/F	828252217	818134741	847380022	330182266	114295838	95942077
2-oxoadipate	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
tryptamine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
"2,3-BPG_unc"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
niacinamide	921392	N/F	1353063	N/F	783986	1110508	542771504	744385160	520173570	728470325	392454751	401857375	493765667	47955233	36909666	52189722	522805856	511877894	543769590	337199170	145193782	140674241
methylthioadenosine	N/F	60185	82046	109758	59342	134283	N/F	N/F	N/F	N/F	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	32828	4557	4797	6588	4344	N/F	2031932	1690459	2299402	1131020	1853957	2096572	1872556	286094	395892	382097	2166672	1281604	1633436	714952	697812	397121
ornithine	N/F	51764	35953	N/F	N/F	N/F	180406765	208093219	282965708	269468372	256655770	213390258	313413434	1194091	2433196	1459865	208105841	223859496	236701138	139980154	58801680	81844506
threonine	N/F	N/F	N/F	N/F	N/F	N/F	1768704925	1634152873	1275978212	1520216250	1318911591	1006021914	1045029574	24172720	65595913	N/F	1328077623	1323863802	1369030421	879073484	273189641	300630840
guanosine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
tyrosine	725366	N/F	785507	N/F	N/F	N/F	1333670927	1007744432	1289231762	1049805069	978228328	1649696620	1349528886	N/F	N/F	N/F	1221298132	1217380483	1276320953	678254335	271002976	259244401
"Fructose 1,6-bisphosphate"	N/F	N/F	N/F	N/F	N/F	N/F	565582	563842	483312	693818	603307	688367	612054	N/F	N/F	N/F	451406	771548	764155	175338	19623	27848
betaine	15878986	N/F	N/F	N/F	N/F	N/F	39889162418	45913789044	44877726733	46954430027	46012434570	52529087204	47407293402	N/F	8105954	21394423	46018481595	45858398010	46980012462	29304014771	12120512568	11844364708
NAD+	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
lysine	N/F	N/F	336529	N/F	1558260	486997	8551334691	8819843979	9074300392	9016310365	8536472120	8769607701	9846483361	N/F	N/F	3497872	8854408088	8725750329	9266957601	4494745982	1644990670	1578902462
Methionine sulfoxide	N/F	533919	818684	616066	956996	736847	3613418968	2810483227	4078547326	3496086644	4474051270	4457842706	3899217558	5256298	2094330	6234251	3664381639	3641732599	4069415397	1975750481	663053202	657793805
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
malonyl-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
"CITRIC ACID_1,5,6-CARBOXYL-13C3"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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_10-CHO-H4PteGlu	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	66267520	76496654	47440552	67314109	42835016	35816713	88359765	N/F	N/F	N/F	56687316	61087228	64408590	27538620	9040557	7209834
lysine-13C6-15N2	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	329347	327169	536034	N/F	N/F	N/F	N/F	N/F	N/F
dATP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
fructose	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
beta-alanine	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	5765067
dCTP	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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
THYMINE	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	10349470	9954012	9561480	9167841	12837608	11400749	7090390	1364668	N/F	939542	9433607	10946089	12325813	3532958	1533121	669141
Cys_Gly_Ell	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
CDP-choline	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
Pyridoxine	N/F	275403	N/F	N/F	N/F	N/F	41879760	56521145	28489257	53712044	50830837	47092394	43341976	49377346	44649558	58564199	48399724	54369742	56007172	20510398	7832926	8986378
Pipecolate	N/F	N/F	N/F	N/F	N/F	N/F	415958596	420917366	416014893	426494425	477935607	344500838	495138044	N/F	N/F	N/F	421601334	404535486	453071873	220088029	63180119	65528061
creatine	39300180	45477441	74744082	36408199	73554245	47689833	28998295303	32327572047	31717690855	31246003723	33004171348	33636525668	35299483681	19465945	10346405	98053657	31890627769	32534885696	32308052870	20116930845	8847216885	9195479826
HYPOXANTHINE_13C5	N/F	N/F	N/F	N/F	N/F	N/F	3920248	3600605	2955794	3075039	2017587	3979015	3613623	9315337	3743367	8158641	3185596	3170416	2539771	1984709	885034	1071176
Chenodeoxycholic acid	N/F	N/F	N/F	N/F	N/F	N/F	249390	352695	387137	395336	125637	4456107	2732110	N/F	N/F	N/F	373611	517997	475134	101631	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
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
histidine-13C6-15N3	N/F	461697	447723	181116	548303	370438	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	602869
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
"5,10-CH2-H4PteGlu"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
N-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
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
"ETHANOLAMINE_1,1,2,2-D4"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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	N/F	N/F	600877395	422049046	175837510	151112977	201023188	668364493	1330491122	N/F	N/F	N/F	534709985	496980928	484669099	207374251	67935814	56252763
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
succinate	N/F	480639	N/F	N/F	N/F	N/F	197373695	194628602	190886109	206060175	189911926	198558517	236935266	31048084	29565891	34582599	199510847	197413549	202177335	81594419	28274302	26691541
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
cystine-13C6-15N2	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	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
proline-13C5-15N	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
anthranilic_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
"1,4-BUTANEDIAMINE"	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F	N/F
L-ALANINE_13C3	N/F	N/F	N/F	N/F	8432	N/F	1755115	2073123	1396920	1510732	1976932	1382792	1607984	17155266	16519969	16160860	1771505	2232569	2379347	1219591	505588	625655
Pantothenate	2793099	1384836	2465647	N/F	4081835	1527881	15275638107	14902400061	14748044250	15393596869	15257143104	13057070738	14938897457	6841600	3226871	7963914	14928610871	14554424436	14972719689	7782277478	3078262781	2714336005
S-Adenosyl-L-Homocysteine	N/F	N/F	N/F	N/F	N/F	N/F	4458017	5238245	4390240	5754212	5305229	4995842	4661828	N/F	N/F	N/F	3880442	6499876	5977593	2965333	854857	644129
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
hypoxanthine	N/F	N/F	N/F	N/F	N/F	N/F	1178426619	786822608	799965233	812607551	491869578	705647934	716035905	N/F	N/F	N/F	782541500	796953850	803794289	483709504	250764189	253553257
CREATININE_N-METHYL-D3	342968	371017	602181	298641	516127	375362	483830929	500620454	470513719	483203576	457300579	469679438	474152999	517907770	469404330	496797930	468296065	463464672	475715028	229780640	84742270	78977971
tyrosine-13C9-15N	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
Alpha-Ketoglutarate	N/F	N/F	N/F	N/F	N/F	N/F	23431548	23373628	34197668	21303614	27559768	33093109	33742812	12806058	9119710	14948278	37827553	30941341	24220183	20575769	9142093	8469041
F6P_G1P	N/F	N/F	N/F	4297	N/F	7707	1442262	929711	1092939	1250612	792672	998163	982196	N/F	N/F	N/F	1137469	1006591	1208970	282028	106920	98174
L-PHENYLALANINE_RING-13C6	N/F	N/F	N/F	N/F	N/F	N/F	72124171	73433689	69281853	70031645	69656377	65601306	67784796	107822137	103981278	111147734	69089916	67502078	69770783	29092085	8902239	7644484
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-acetylmethionine	N/F	N/F	N/F	N/F	N/F	N/F	1030650	1232379	1190425	2229385	1695319	892667	2723452	N/F	N/F	N/F	1608760	1637569	1928533	2054592	587317	1030052
S-Adenosyl-L-methionine	486798	237222	137242	87461	196656	192576	97412880	86941168	103866731	88365222	102310477	99181376	99205082	N/F	N/F	N/F	98389213	95295717	93236849	77171229	40125879	39352904
malate	N/F	488004	1723183	905257	2036000	1563020	916435451	788249975	850102849	839910537	807354006	866261556	818791360	260307079	262557922	284110157	837316536	819923789	855193242	459060266	228132717	213011226
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
adenosine
Phenylacetyl glutamine
GSSG-13C4_15N2
CDP
Pyridoxal
Succinylacetone
gamma-glutamyl-alanine
S-CARBOXYMETHYLCYSTEINE
UTP
orotate
indolelactate
phosphocholine
guanine
aspartate-13C6-15N4
biotin
2-hydroxyglutarate
Glucose 6-phosphate
dCytidine
N-acetylglutamine
Glycerophosphocholine
cAMP
kynurenine
adenine
glycine
N-acetylornithine
N-acetylserine
UMP
GSH
O-phosphoethanolamine
ADP
carnitine
homocysteine
4-Hydroxyphenylpyruvic acid
histidine
thiamine
HIAA
Cholic acid
cis-aconitate
anserine
Lythocholic acid
threonine-13C4-15N
Itaconic Acid
L-LEUCINE_13C6
Homocysteine sulfinic acid
folic_acid
dTTP
N-acetylaspartate
dTMP
allantoin
Ribose_Ribulose 5-phosphate_3Me-Lys
p-aminobenzoate
Cys_Ell
cysteine-glycine
guanidinoacetate
GDP
N-acetylglutamate
succinyl-CoA
sorbitol
glycine_13C2-15N
glyceraldehyde_3-phosphate
asymmetric dimethylarginine
NICOTINAMIDE_13C6
hypotaurine
acetylcarnitine
arginine
L-TRYPTOPHAN_13C11
valine
NADP
GSH_13C2-15N-Ellmans
NADPH
ascorbate_unc
amidoadipate
mannose
Riboflavin
ADP-ribose
leucine-13C6-15N
pyruvate
"5,10-CH=H4PteGlu"
inosine
pseudouridine_unc
methionine-13C5-15N
CoA-Ellmans_unc
FUMARIC ACID_13C4
serine-13C3-15N
valine-13C5-15N
taurine
creatinine
proline
fumarate
sarcosine
quinolinic_acid
glycerate
PALMITATE_U-13C16
UDP-GlcNAc
3-methyl-2-oxopentanoic_acid
cytosine
Coenzyme A
cysteic_acid
homocitrulline
H4PteGlu
2-hydroxybutyric_acid
glucose
cytidine
Ureidosuccinic_acid
INDOLE-3-ACETIC ACID
dUMP
leucine
IMP
SODIUM PALMITATE_U-13C16
citrulline
citrate
carnosine
serine
phenylalanine-13C9-15N
uric acid
Deoxycholic acid
cysteine_13C3_15N1
uridine
3-ureidopropionate
H2PteGlu
"1,4-BUTANEDIAMINE_13C4"
N-alpha-acetyllysine
3-hydroxyisobutyric_acid
"glutamate-13C5,15N"
alanine
dimethylglicine
propionylcarnitine
Isoleucine-13C6-15N
asparagine
cystathionine
cystine
Acetyl CoA
MTX
N-acetylphenylalanine
PYRUVATE_13C3
methionine
Glycerol 3-Phosphate
phosphocreatine
GAR
saccharopine_unc
GMP
Kynurenic Acid
5-CH3-H4PteGlu
N-acetylalanine
aspartate
AICAR
homocysteic_acid
alanine-13C3-15N
gamma-aminobutyric_acid
1-methylnicotinamide
L-TYROSINE_RING-13C6
arginine-13C6-15N4
hydroxyproline_gammaALA
GTP
formyl_methionine
argininosuccinate_unc
isocitrate
palmitate
glutamate
GUANOSINE_15N5
3-phosphoglycerate
alpha-keto-isovalerate
serotonin
Sedoheptulose-7-phosphate
PRPP
C5 Carnitines
GSSG
choline
isoleucine
2-oxobutyric_acid_unc
myo-inositol
phenylalanine
Alpha-Lipoic Acid_unc
tryptophan
2-aminobutyric_acid
"ALPHA-KETOGLUTARIC ACID_1,2,3,4- 13C4"
PteGlu
INDOLE-3-ACETIC ACID_PHENYL-13C6
cysteine_unc
UDP
dihydroxyacetone_phosphate
trans-urocanate
phosphoenolpyruvate
CTP
AMP
lactic_acid
glutamine
GSH-13C2_15N
ATP
CMP
xanthine
"THYMINE_1,3-15N2"
Butyrylcarnitine
2-oxoadipate
tryptamine
"2,3-BPG_unc"
niacinamide
methylthioadenosine
xanthosine
ornithine
threonine
guanosine
GSH_Ellmans
tyrosine
"Fructose 1,6-bisphosphate"
betaine
NAD+
lysine
Methionine sulfoxide
Ribose 1-phosphate_unc
malonyl-CoA
"CITRIC ACID_1,5,6-CARBOXYL-13C3"
5_10-CHO-H4PteGlu
uracil
lysine-13C6-15N2
dATP
fructose
beta-alanine
dCTP
acetoacetate
THYMINE
thymidine
Cys_Gly_Ell
CDP-choline
Pyridoxine
Pipecolate
creatine
HYPOXANTHINE_13C5
Chenodeoxycholic acid
FAD
NADH
histidine-13C6-15N3
dihydroorotate
"5,10-CH2-H4PteGlu"
N-acetylglycine
Picolinate
"ETHANOLAMINE_1,1,2,2-D4"
3-hydroxybutyric_acid
phosphoserine
succinate
Nicotinic Acid
cystine-13C6-15N2
6-phosphogluconate
proline-13C5-15N
anthranilic_acid
"1,4-BUTANEDIAMINE"
L-ALANINE_13C3
Pantothenate
S-Adenosyl-L-Homocysteine
N-acetylcysteine
hypoxanthine
CREATININE_N-METHYL-D3
tyrosine-13C9-15N
Alpha-Ketoglutarate
F6P_G1P
L-PHENYLALANINE_RING-13C6
erythrose_4-phosphate_unc
N-acetylmethionine
S-Adenosyl-L-methionine
malate
METABOLITES_END
#END