#METABOLOMICS WORKBENCH rgn5011_20180716_073003 DATATRACK_ID:1456 STUDY_ID:ST001008 ANALYSIS_ID:AN001650 PROJECT_ID:PR000681
VERSION             	1
CREATED_ON             	July 16, 2018, 3:58 pm
#PROJECT
PR:PROJECT_TITLE                 	Multi-Platform Physiologic and Metabolic Phenotyping Reveals Microbial Toxicity
PR:PROJECT_SUMMARY               	The gut microbiota are susceptible to modulation by environmental stimuli and
PR:PROJECT_SUMMARY               	therefore can serve as biological sensors. Recent evidence suggests that
PR:PROJECT_SUMMARY               	xenobiotics can disrupt the interaction between the microbiota and host. Here,
PR:PROJECT_SUMMARY               	we describe an approach that combines in vitro microbial incubation (isolated
PR:PROJECT_SUMMARY               	cecal contents from mice), flow cytometry, and mass spectrometry- and 1H
PR:PROJECT_SUMMARY               	NMR-based metabolomics to evaluate xenobiotic-induced microbial toxicity.
PR:PROJECT_SUMMARY               	Tempol, a stabilized free radical scavenger known to remodel the microbial
PR:PROJECT_SUMMARY               	community structure and function in vivo, was studied to assess its direct
PR:PROJECT_SUMMARY               	effects on the gut microbiota. Microbiota were isolated from mouse cecum and
PR:PROJECT_SUMMARY               	were exposed to tempol for 4 h under strict anaerobic condition. The flow
PR:PROJECT_SUMMARY               	cytometry data suggested short term exposure of the microbiota to tempol is
PR:PROJECT_SUMMARY               	associated with disrupted membrane physiology as well as compromised metabolic
PR:PROJECT_SUMMARY               	activity. Mass spectrometry and NMR metabolomics revealed that tempol exposure
PR:PROJECT_SUMMARY               	significantly disrupted microbial metabolic activity, specifically indicated by
PR:PROJECT_SUMMARY               	changes in short chain fatty acids, branched chain amino acids, amino acids,
PR:PROJECT_SUMMARY               	nucleotides, glucose, and oligosaccharides. In addition, a mouse study with
PR:PROJECT_SUMMARY               	tempol (5 days gavage) showed similar microbial physiologic and metabolic
PR:PROJECT_SUMMARY               	changes, indicating the in vitro approach reflected in vivo conditions. Our
PR:PROJECT_SUMMARY               	results, through evaluation of microbial viability, physiology and metabolism,
PR:PROJECT_SUMMARY               	and comparison of in vitro and in vivo exposures with tempol, suggests that
PR:PROJECT_SUMMARY               	physiologic and metabolic phenotyping provides unique insight into gut
PR:PROJECT_SUMMARY               	microbiota toxicity.
PR:INSTITUTE                     	The Pennsylvania State University (Penn State)
PR:LAST_NAME                     	Nichols
PR:FIRST_NAME                    	Robert
PR:ADDRESS                       	650 toftrees ave State college PA 16801
PR:EMAIL                         	rgn5011@psu.edu
PR:PHONE                         	7247662694
PR:PROJECT_COMMENTS              	Please note with Raw data that sample 171016_01.raw is the blank sample, and
PR:PROJECT_COMMENTS              	171016_18.raw and 171016_21.raw are pooled samples. All reported metabolite data
PR:PROJECT_COMMENTS              	has been blank corrected
#STUDY
ST:STUDY_TITLE                   	Multi-Platform Physiologic and Metabolic Phenotyping Reveals Microbial Toxicity
ST:STUDY_TITLE                   	(part II)
ST:STUDY_SUMMARY                 	The gut microbiota are susceptible to modulation by environmental stimuli and
ST:STUDY_SUMMARY                 	therefore can serve as biological sensors. Recent evidence suggests that
ST:STUDY_SUMMARY                 	xenobiotics can disrupt the interaction between the microbiota and host. Here,
ST:STUDY_SUMMARY                 	we describe an approach that combines in vitro microbial incubation (isolated
ST:STUDY_SUMMARY                 	cecal contents from mice), flow cytometry, and mass spectrometry- and 1H
ST:STUDY_SUMMARY                 	NMR-based metabolomics to evaluate xenobiotic-induced microbial toxicity.
ST:STUDY_SUMMARY                 	Tempol, a stabilized free radical scavenger known to remodel the microbial
ST:STUDY_SUMMARY                 	community structure and function in vivo, was studied to assess its direct
ST:STUDY_SUMMARY                 	effects on the gut microbiota. Microbiota were isolated from mouse cecum and
ST:STUDY_SUMMARY                 	were exposed to tempol for 4 h under strict anaerobic condition. The flow
ST:STUDY_SUMMARY                 	cytometry data suggested short term exposure of the microbiota to tempol is
ST:STUDY_SUMMARY                 	associated with disrupted membrane physiology as well as compromised metabolic
ST:STUDY_SUMMARY                 	activity. Mass spectrometry and NMR metabolomics revealed that tempol exposure
ST:STUDY_SUMMARY                 	significantly disrupted microbial metabolic activity, specifically indicated by
ST:STUDY_SUMMARY                 	changes in short chain fatty acids, branched chain amino acids, amino acids,
ST:STUDY_SUMMARY                 	nucleotides, glucose, and oligosaccharides. In addition, a mouse study with
ST:STUDY_SUMMARY                 	tempol (5 days gavage) showed similar microbial physiologic and metabolic
ST:STUDY_SUMMARY                 	changes, indicating the in vitro approach reflected in vivo conditions. Our
ST:STUDY_SUMMARY                 	results, through evaluation of microbial viability, physiology and metabolism,
ST:STUDY_SUMMARY                 	and comparison of in vitro and in vivo exposures with tempol, suggests that
ST:STUDY_SUMMARY                 	physiologic and metabolic phenotyping provides unique insight into gut
ST:STUDY_SUMMARY                 	microbiota toxicity.
ST:INSTITUTE                     	The Pennsylvania State University (Penn State)
ST:LAST_NAME                     	Nichols
ST:FIRST_NAME                    	Robert
ST:ADDRESS                       	650 toftrees ave Apt #108, State College, Pa 16802
ST:EMAIL                         	rgn5011@psu.edu
ST:PHONE                         	7247662694
#SUBJECT
SU:SUBJECT_TYPE                  	Other
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	C1	Treatment:Control	Raw File name=171016_06.raw
SUBJECT_SAMPLE_FACTORS           	-	C2	Treatment:Control	Raw File name=171016_20.raw
SUBJECT_SAMPLE_FACTORS           	-	C3	Treatment:Control	Raw File name=171016_02.raw
SUBJECT_SAMPLE_FACTORS           	-	C4	Treatment:Control	Raw File name=171016_19.raw
SUBJECT_SAMPLE_FACTORS           	-	C5	Treatment:Control	Raw File name=171016_26.raw
SUBJECT_SAMPLE_FACTORS           	-	C6	Treatment:Control	Raw File name=171016_10.raw
SUBJECT_SAMPLE_FACTORS           	-	H1	Treatment:High Dose Tempol	Raw File name=171016_04.raw
SUBJECT_SAMPLE_FACTORS           	-	H2	Treatment:High Dose Tempol	Raw File name=171016_22.raw
SUBJECT_SAMPLE_FACTORS           	-	H3	Treatment:High Dose Tempol	Raw File name=171016_33.raw
SUBJECT_SAMPLE_FACTORS           	-	H4	Treatment:High Dose Tempol	Raw File name=171016_24.raw
SUBJECT_SAMPLE_FACTORS           	-	H5	Treatment:High Dose Tempol	Raw File name=171016_28.raw
SUBJECT_SAMPLE_FACTORS           	-	H6	Treatment:High Dose Tempol	Raw File name=171016_12.raw
SUBJECT_SAMPLE_FACTORS           	-	L1	Treatment:Low Dose Tempol	Raw File name=171016_09.raw
SUBJECT_SAMPLE_FACTORS           	-	L2	Treatment:Low Dose Tempol	Raw File name=171016_32.raw
SUBJECT_SAMPLE_FACTORS           	-	L3	Treatment:Low Dose Tempol	Raw File name=171016_31.raw
SUBJECT_SAMPLE_FACTORS           	-	L4	Treatment:Low Dose Tempol	Raw File name=171016_14.raw
SUBJECT_SAMPLE_FACTORS           	-	L5	Treatment:Low Dose Tempol	Raw File name=171016_16.raw
SUBJECT_SAMPLE_FACTORS           	-	L6	Treatment:Low Dose Tempol	Raw File name=171016_25.raw
SUBJECT_SAMPLE_FACTORS           	-	M1	Treatment:Medium Dose Tempol	Raw File name=171016_29.raw
SUBJECT_SAMPLE_FACTORS           	-	M2	Treatment:Medium Dose Tempol	Raw File name=171016_17.raw
SUBJECT_SAMPLE_FACTORS           	-	M3	Treatment:Medium Dose Tempol	Raw File name=171016_27.raw
SUBJECT_SAMPLE_FACTORS           	-	M4	Treatment:Medium Dose Tempol	Raw File name=171016_03.raw
SUBJECT_SAMPLE_FACTORS           	-	M5	Treatment:Medium Dose Tempol	Raw File name=171016_30.raw
SUBJECT_SAMPLE_FACTORS           	-	M6	Treatment:Medium Dose Tempol	Raw File name=171016_11.raw
SUBJECT_SAMPLE_FACTORS           	-	P1	Treatment:PH4	Raw File name=171016_15.raw
SUBJECT_SAMPLE_FACTORS           	-	P2	Treatment:PH4	Raw File name=171016_07.raw
SUBJECT_SAMPLE_FACTORS           	-	P3	Treatment:PH4	Raw File name=171016_13.raw
SUBJECT_SAMPLE_FACTORS           	-	P4	Treatment:PH4	Raw File name=171016_08.raw
SUBJECT_SAMPLE_FACTORS           	-	P5	Treatment:PH4	Raw File name=171016_23.raw
SUBJECT_SAMPLE_FACTORS           	-	P6	Treatment:PH4	Raw File name=171016_05.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	6-week-old wild-type male C57BL/6J mice (Jackson Laboratory, Bar Harbor, Maine)
CO:COLLECTION_SUMMARY            	were transferred into anaerobic chamber (Coy Laboratory Products, Inc., Grass
CO:COLLECTION_SUMMARY            	Lake, MI) following CO2 asphyxiation. All the following procedures were
CO:COLLECTION_SUMMARY            	performed under strict anaerobic conditions with an oxygen level below 20 ppm.
CO:COLLECTION_SUMMARY            	Cecal contents were collected
CO:SAMPLE_TYPE                   	Cecum
#TREATMENT
TR:TREATMENT_SUMMARY             	The cecal content suspension was treated with tempol at a final concentration
TR:TREATMENT_SUMMARY             	0.01 mg/mL, 0.1 mg/mL and 1 mg/mL, following a brief centrifugation and
TR:TREATMENT_SUMMARY             	incubation at 37 °C for 4 h in dark.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	600 µL of bacteria suspension after 4h incubation was centrifuged (700 g, 4 °C
SP:SAMPLEPREP_SUMMARY            	for 1 min) and supernatants were transferred to a new tube, centrifuged (6000 g,
SP:SAMPLEPREP_SUMMARY            	4 °C for 3 min) and washed 3 times with PBS. After the final centrifugation, 1
SP:SAMPLEPREP_SUMMARY            	mL cold 50% aqueous methanol containing 1 µM chlorpropamide and 1.0 mm diameter
SP:SAMPLEPREP_SUMMARY            	zirconia/silica beads (BioSpec, Bartlesville, OK) were added to the microbial
SP:SAMPLEPREP_SUMMARY            	pellet, followed with homogenization (6500 rpm, 1 cycle, 60 s). The sample was
SP:SAMPLEPREP_SUMMARY            	freeze-thawed three times with liquid nitrogen to break apart tough microbial
SP:SAMPLEPREP_SUMMARY            	cell wall. Then the sample was centrifuged (max speed, 4 °C, and 10 min),
SP:SAMPLEPREP_SUMMARY            	supernatants were transferred to a new EP tube, dried down and resuspended in
SP:SAMPLEPREP_SUMMARY            	200 µL 3% aqueous methanol. After a final spin (max speed, 4 °C, and 10 min),
SP:SAMPLEPREP_SUMMARY            	150 µL supernatants were transferred to autosampler for LC-MS analysis.
SP:SAMPLEPREP_PROTOCOL_ID        	LC sample prep.docx
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Metabolomics profiling was performed with a Dionex Ultimate 3000 quaternary
CH:CHROMATOGRAPHY_SUMMARY        	high-performance liquid chromatography (HPLC) pump, column compartment and
CH:CHROMATOGRAPHY_SUMMARY        	autosampler coupled Exactive plus Orbitrap mass spectrometer controlled by
CH:CHROMATOGRAPHY_SUMMARY        	Xcalibur 2.2 software (Thermo Fisher Scientific, Waltham, MA). LC-MS was run
CH:CHROMATOGRAPHY_SUMMARY        	with a modified ion pairing reversed phase negative ion electrospray ionization
CH:CHROMATOGRAPHY_SUMMARY        	method (61). A total volume of 10 µL sample is injected and separated on a
CH:CHROMATOGRAPHY_SUMMARY        	Phenomenex (Torrance, CA) Hydro-RP C18 column (100 × 2.1 mm, 2.5 µm particle
CH:CHROMATOGRAPHY_SUMMARY        	size) using a water/methanol gradient with tributylamine and acetic acid added
CH:CHROMATOGRAPHY_SUMMARY        	to the aqueous mobile phase to enhance separation. The HPLC column is maintained
CH:CHROMATOGRAPHY_SUMMARY        	at flow rate of 200 µL/min with the temperature of 30 °C. Solvents and
CH:CHROMATOGRAPHY_SUMMARY        	gradient are as follows: Solvent A is 3% aqueous methanol with 10 mM
CH:CHROMATOGRAPHY_SUMMARY        	tributylamine and 15 mM acetic acid; solvent B is 100% methanol. The gradient is
CH:CHROMATOGRAPHY_SUMMARY        	0 min, 0% B; 5 min, 20% B; 7.5 min, 20% B; 13 min, 55% B; 15.5 min, 95% B; 18.5
CH:CHROMATOGRAPHY_SUMMARY        	min, 95% B; 19 min, 0% B; and 25 min, 0% B. The Exactive plus is operated in
CH:CHROMATOGRAPHY_SUMMARY        	negative ion mode at maximum resolving power (140,000), and scanned from m/z 72
CH:CHROMATOGRAPHY_SUMMARY        	-1000 for the first 90 sec and then from m/z 85-1000 for the remainder of the
CH:CHROMATOGRAPHY_SUMMARY        	chromatographic run for the detection of small molecule metabolites. The
CH:CHROMATOGRAPHY_SUMMARY        	automatic gain control target is 3E6 with a maximum injection time of 100 us,
CH:CHROMATOGRAPHY_SUMMARY        	the nitrogen sheath gas flow rate is set at 35, the auxillary gas at 10 and the
CH:CHROMATOGRAPHY_SUMMARY        	sweep gas at 1. The capillary voltage is 3.2 kV and both the capillary and
CH:CHROMATOGRAPHY_SUMMARY        	heater set at 200 °C, the S-lens was 55.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Fisher Orbitrap Exactive plus
CH:COLUMN_NAME                   	Phenomenex (Torrance, CA) Hydro-RP C18 column
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	ppm
MS_METABOLITE_DATA_START
Samples	C1	C2	C3	C4	C5	C6	H1	H2	H3	H4	H5	H6	L1	L2	L3	L4	L5	L6	M1	M2	M3	M4	M5	M6	P1	P2	P3	P4	P5	P6
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:High Dose Tempol	Treatment:High Dose Tempol	Treatment:High Dose Tempol	Treatment:High Dose Tempol	Treatment:High Dose Tempol	Treatment:High Dose Tempol	Treatment:Low Dose Tempol	Treatment:Low Dose Tempol	Treatment:Low Dose Tempol	Treatment:Low Dose Tempol	Treatment:Low Dose Tempol	Treatment:Low Dose Tempol	Treatment:Medium Dose Tempol	Treatment:Medium Dose Tempol	Treatment:Medium Dose Tempol	Treatment:Medium Dose Tempol	Treatment:Medium Dose Tempol	Treatment:Medium Dose Tempol	Treatment:PH4	Treatment:PH4	Treatment:PH4	Treatment:PH4	Treatment:PH4	Treatment:PH4
Methylmalonic Acid	0.732895798	0.678986894	0.422867213	0.650661012	0.688100433	0.72435068	0.254417233	0.234056732	0.300284038	0.267863667	0.265225154	0.248344995	0.593001319	0.466763467	0.40314869	0.537700307	0.470696216	0.412978416	0.538035174	0.327133119	0.341839155	0.343463239	0.415744318	0.357238364	0.168122608	0.116535747	0.131223418	0.12936931	0.14807008	0.132627615
4-Hydroxyphenyllactate	0.012109189	0.013312856	0.007009292	0.011045702	0.011824953	0.012742	0.004714434	0.004434716	0.004104784	0.00455063	0.004865915	0.004752072	0.01515413	0.008002189	0.006481336	0.011477328	0.009014687	0.007029036	0.009785131	0.006335948	0.006445799	0.006638554	0.006975422	0.006763543	6.94685E-06	1.90336E-06	4.48344E-06	6.80033E-06	1.06837E-05	7.40958E-06
N-Acetyl-Glutamine	0.002551308	0.002644051	0.001609695	0.002280578	0.002202448	0.002529195	2.56663E-05	2.98734E-05	3.54485E-05	3.3621E-05	0.001756336	3.29917E-05	0.00279577	4.34415E-05	4.10448E-05	0.002550256	0.002474894	4.30144E-05	0.002393145	4.06475E-05	4.67814E-05	0.001989858	3.96982E-05	0.002132572	3.52364E-06	3.65455E-06	2.80357E-06	2.46056E-06	7.00487E-06	4.87333E-06
N-Acetyl-L-Ornithine	0.012664328	0.012583684	0.009159331	0.010753394	0.010690074	0.010986944	0.008646061	0.005098796	0.006220616	0.006295926	0.006441366	0.007570978	0.012281573	0.008258068	0.008559574	0.011707365	0.008805686	0.008558539	0.010848753	0.008950738	0.01224585	0.010624028	0.00797751	0.010573481	0.001509106	2.08609E-05	0.003130453	2.43839E-05	0.002340519	0.001711246
Phenylpyruvate	0.013613781	0.013898519	0.010057414	0.011716814	0.013167913	0.014899107	0.007884163	0.007745015	0.009508438	0.008756546	0.007311414	0.009558552	0.014323646	0.009168049	0.013619627	0.012547191	0.01292759	0.011711784	0.014792795	0.011541732	0.014843067	0.012201816	0.010495307	0.012010969	0.002436771	0.001520212	0.001996287	0.001866842	0.002648485	0.002344993
Proline	0.083711213	0.091594067	0.046247656	0.069586385	0.072591136	0.086673924	0.039289612	0.038516034	0.041618948	0.041269466	0.041084775	0.042472555	0.082470427	0.059876569	0.056576262	0.074486645	0.065456151	0.060380105	0.078946697	0.058922063	0.075537082	0.062054255	0.063448046	0.066383039	0.007667069	0.006684093	0.006833368	0.007752013	0.011383652	0.009613848
3-Methylphenylacetic Acid	0.015091682	0.011524576	0.011529665	0.014243091	0.011739622	0.01341432	0.010128907	0.009402405	0.009446494	0.008236324	0.00844171	0.010368397	0.016011087	0.011871456	0.009730789	0.013753059	0.011740902	0.009069185	0.016671428	0.012352504	0.00967936	0.013571271	0.014733402	0.012873285	0.011945981	0.010156329	0.011947301	0.012731267	0.0150377	0.012358174
Aspartyl-Leucyl-Serine	1.95053E-05	1.85261E-05	0.00045256	1.66758E-05	1.6621E-05	0.000937739	0.00143481	0.001200741	0.001439664	0.001462925	0.000565591	0.001316708	8.43709E-06	0.001146174	0.001287875	8.96115E-06	1.80393E-05	0.001016261	0.000582975	0.001519277	0.002220187	2.07476E-05	0.001272729	2.30272E-05	2.54305E-05	6.67624E-07	4.6865E-07	7.37242E-07	1.59873E-06	0.000119613
Glucose-6-Phosphate	0.031178933	0.037390739	0.018646607	0.027010422	0.033100472	0.033086552	0.016904971	0.015376689	0.020491599	0.012711089	0.019002324	0.016324962	0.032409335	0.0153233	0.02166485	0.029982941	0.017763053	0.023144856	0.031207788	0.01356532	0.016830776	0.02012373	0.025384049	0.020369314	0.009729584	0.00777818	0.008299484	0.007894864	0.009709312	0.008485128
D-Gluconate	0.266415649	0.227204836	0.115935864	0.228422272	0.144528977	0.266303525	0.090543159	0.10122169	0.107662313	0.10198154	0.040124859	0.072184416	0.321065859	0.155663897	0.146507299	0.306680143	0.229694682	0.154190874	0.150858721	0.169978125	0.083601687	0.075971044	0.176895447	0.182906791	0.003310227	0.003155062	0.002738612	0.004779071	0.01629951	0.010372279
Nicotinate	0.649702746	0.685155339	0.354918744	0.546273808	0.593795458	0.659633609	0.364003422	0.338395684	0.359644778	0.369337186	0.3732068	0.369073592	0.511443052	0.519328582	0.467829072	0.522885509	0.495723627	0.447411055	0.600792923	0.45312335	0.568822011	0.467313502	0.456192157	0.508806097	0.09602142	0.145189609	0.140246705	0.123541163	0.14365148	0.091070557
Glutamate	6.867121663	7.11308341	3.706955344	5.724128725	6.058740045	6.675485874	3.649640711	3.456301266	4.186389837	3.675528549	3.880853407	3.772120652	6.412456083	5.282241917	5.181851573	5.955568594	5.267611658	4.982623333	6.792314438	4.998362054	6.832893358	5.328704728	5.840888049	5.372498553	0.289888988	0.442750268	0.243117552	0.573152334	0.471949934	0.317629639
N-Acetyl-Glucosamine-1/6-Phosphate	0.01359973	0.014417487	0.009920286	0.013193586	0.011831467	0.013695657	0.010475809	0.009489456	0.009042271	0.010405427	0.009498528	0.009909377	0.010657968	0.010762941	0.008995956	0.012266644	0.011090586	0.011597372	0.010551417	0.012852476	0.010367535	0.010246645	0.010636355	0.011882917	0.000305696	0.000258462	0.000319187	0.000306892	0.000445321	0.000318442
Glucono-Lactone	0.023462163	0.023874835	0.011175814	0.01616253	0.019259448	0.021255138	0.011420602	0.008748906	0.011605174	0.011675655	0.010697841	0.010617485	0.000946354	0.018208386	0.000169229	0.000778016	0.019076623	0.013610807	0.017699467	0.011566351	0.004659826	0.005993265	0.014891274	0.011221521	6.20408E-06	5.0435E-06	1.01169E-05	7.89265E-06	9.58948E-06	7.94946E-06
N-Acetyl-L-Alanine	0.006376952	0.00660293	0.003097156	0.005751694	0.005495661	0.006537134	0.003004637	0.003301411	0.003645779	0.00338118	0.003486872	0.003704713	0.005874009	0.004669342	0.004858718	0.005631648	0.004914411	0.004750641	0.006623686	0.004573613	0.005024261	0.004327585	0.005110813	0.005290015	1.83397E-05	0.000609008	1.33312E-05	1.62537E-05	2.12542E-05	1.53474E-05
Ribulose-5-Phosphate	0.086342486	0.111110718	0.133405549	0.122860643	0.149668659	0.093735909	0.139962102	0.176045037	0.158012356	0.17939039	0.163877664	0.15180256	0.099871931	0.156110626	0.000240564	0.117785626	0.124670226	0.148299146	0.095659122	0.129093603	0.071618179	0.080370782	0.102679444	0.101038989	0.108369597	0.09646375	0.119897975	0.100474255	0.11047968	0.087143208
Hydroxyphenylacetic Acid	0.002279602	0.002508862	0.002638845	0.002245141	0.002474808	0.002471398	0.002195169	0.002038541	0.001983109	0.002338566	0.001894464	0.002115241	0.002503651	0.002050471	3.27049E-05	0.002518996	0.002175661	0.002069219	0.002110589	0.002008975	0.002392876	0.002188511	0.00205755	0.002332343	0.002919378	0.002436704	0.002531276	0.002555653	0.003079166	0.002913596
Aminolevulinate	0.012818171	0.01558051	0.00624118	0.011009005	0.012249119	0.012521409	0.006105015	0.006423298	0.007347836	0.007017709	0.006715874	0.007553782	0.012039702	0.010627464	0.009404068	0.012672741	0.011513797	0.010686301	0.012534749	0.009930544	0.010323805	0.00881447	0.00957851	0.010375985	0.000957887	0.000792338	0.000859954	0.000897873	0.001397099	0.00114379
Lactate	0.075891718	0.14334776	0.084601292	0.106806975	0.129861712	0.106859648	0.060185709	0.063740483	0.067761658	0.079517255	0.066754656	0.080149572	0.094212086	0.110531339	0.027233867	0.103605301	0.096333365	0.08582407	0.095659879	0.072126437	0.081360804	0.06432696	0.099580581	0.092077741	0.031517494	0.000558639	0.032654041	0.025918054	0.044962763	0.000530541
Methionine	0.740821766	0.758294422	0.432242864	0.601681437	0.60456964	0.729963072	0.509365461	0.397307	0.45995907	0.467613523	0.443958139	0.489263494	0.678778909	0.569828751	0.540857512	0.67320009	0.566599846	0.559372575	0.752538394	0.616132319	0.841069684	0.69503885	0.646997374	0.681878976	0.112605641	0.095310531	0.100340568	0.11150667	0.150232247	0.121922637
Valyl-Aspartate	0.002324124	0.003062193	0.001759829	0.002565046	0.002788242	0.0025467	0.001862728	0.001710898	0.001977552	0.001860117	0.001925701	0.002014892	0.002787917	0.002579864	0.002012931	0.002844885	0.002469812	0.002218681	0.0021381	0.002041737	0.002528709	0.00180769	0.002087958	0.002172073	0.000148331	0.000118286	0.000158422	0.00015173	0.000280552	0.0001792
Inositol	0.055349763	0.066579864	0.021749698	0.048750272	0.052597921	0.060688791	0.028620448	0.026940602	0.033088897	0.033560951	0.031316398	0.030987652	0.056210569	0.043015518	0.044437789	0.051784869	0.046548585	0.043912247	0.058941741	0.051299144	0.069828971	0.042766972	0.052676493	0.053538728	0.022937552	0.020547302	0.024482463	0.022769025	0.032041923	0.020817899
DL-Pipecolic Acid	0.001263411	0.001331452	9.51104E-06	0.001209734	0.001133135	0.001440853	7.65694E-06	1.36494E-05	1.66659E-05	0.000850804	1.52624E-05	0.000644479	2.71494E-05	0.001080874	1.66919E-05	2.00545E-05	1.80562E-05	1.70773E-05	2.06402E-05	1.37892E-05	1.56184E-05	1.16314E-05	0.000980094	0.000451509	2.37762E-06	3.85445E-06	2.57985E-06	4.59418E-06	5.69135E-06	3.23486E-06
Aspartate	1.246882387	1.326003861	0.454182235	1.029978148	1.030327297	1.292422174	0.638809461	0.602928291	0.71065817	0.693174984	0.665255157	0.721847637	1.124827268	0.898188705	0.878720696	1.070180063	0.923173431	0.868193565	1.223721321	1.106426338	1.80927846	1.027244138	1.158768427	0.743595832	0.157015364	0.115137289	0.13059727	0.137392636	0.221777697	0.143028084
dCMP	0.0394791	0.037017462	0.007006018	0.024124167	0.024504216	0.037862212	0.016696353	0.008806117	0.014220352	0.014501501	0.010561685	0.014753546	0.038137702	0.015555432	0.014089658	0.028183029	0.019958876	0.012182049	0.037889578	0.032672658	0.041316345	0.032032362	0.036427219	0.034526641	7.34928E-08	3.65549E-07	9.74844E-08	3.66279E-07	6.84808E-07	3.81577E-07
Tryptophan	0.10433037	0.104690155	0.050325023	0.082072335	0.080356263	0.10513202	0.067107624	0.0547121	0.063337726	0.063165435	0.054847471	0.069898356	0.102638541	0.073190422	0.068755165	0.097334987	0.085179151	0.077094342	0.089223902	0.093912924	0.125772359	0.096242486	0.086193951	0.103862829	0.016749397	0.016503719	0.018640692	0.018100794	0.023656548	0.018277325
Homocysteic Acid	0.001898469	0.001906634	0.000711932	0.000902435	0.001442709	0.001778874	0.000660383	0.00087096	0.000791812	0.000932734	0.000804882	0.000964012	0.00157906	0.001399513	0.001348186	0.001513646	0.000645454	0.001470847	0.001759796	0.000570861	0.000533147	0.001218274	0.001335751	0.001458662	0.000152457	2.13555E-06	0.000174628	0.000322	0.000276525	0.000253881
Taurine	0.002443446	0.002914153	0.001533242	0.00254746	0.002461118	0.002899553	0.001842366	0.001933971	0.001784174	0.001843853	0.001863926	0.002112319	0.002668719	0.002114385	0.001718858	0.003045719	0.002718102	0.002040058	0.001960487	0.002535871	0.002767092	0.002409463	0.001944481	0.002293774	0.000960909	0.000809713	0.001053065	0.001017098	0.001291543	0.000996066
Uric Acid	2.92824E-06	1.65735E-06	6.77353E-07	2.65154E-06	1.70968E-06	2.10386E-06	8.36038E-07	6.44312E-07	4.45448E-07	8.0794E-07	1.30972E-06	1.66724E-06	0.000228138	4.40724E-07	2.05757E-06	3.35271E-06	2.75353E-06	1.35279E-06	2.91678E-06	4.50918E-06	5.33726E-06	3.7258E-06	3.72994E-06	4.29103E-06	0.001853905	0.001532157	0.001803155	0.002553874	0.002433156	0.002342778
4-Pydroxybenzoate	0.005316058	0.006515485	0.003798823	0.005156257	0.005952637	0.005525446	0.005024712	0.00444477	0.004509781	0.003921575	0.004049208	0.004139861	0.005956598	0.004946364	0.004960837	0.00459041	0.004628281	0.004564712	0.005114403	0.004873243	0.004794095	0.004713613	0.004697178	0.004414698	0.003779753	0.002681527	0.003399283	0.003532669	0.005325858	0.004072499
GDP	1.25358E-06	0.005831881	0.018776269	0.012175908	0.014345712	0.001740944	0.001184592	0.001135136	0.000349226	0.001822422	0.001749786	0.001725739	0.005915309	0.008031928	0.002446531	0.009205305	0.007871419	0.008383609	0.001269168	0.00029595	0.000164407	0.000816543	0.000346608	0.000265727	0.001519714	0.000305733	0.000706405	0.000339836	0.00042275	0.000323926
Leucine/Isoleucine	1.786290208	1.971483084	0.913742274	1.581897818	1.622010574	1.862169391	1.232551013	1.105492794	1.344092679	1.2797343	1.240714835	1.263065522	1.586013088	1.61340507	1.61917791	1.65174988	1.519925281	1.497523237	2.058487151	1.722380319	2.352738096	1.562059286	1.81583272	1.787710309	0.482550897	0.351212656	0.424426025	0.416583569	0.649218173	0.434711023
4-Pyridoxic Acid	0.001448805	0.001455421	0.000690872	0.001115324	0.001047216	0.001376315	0.000986973	0.00085207	0.000896196	0.000815458	0.000900819	0.000890192	0.001118171	0.00100463	0.001062339	0.001147233	0.000977331	0.001017553	0.001284443	0.000841702	0.000896581	0.000910001	0.000425003	0.001027994	0.000774308	0.000628099	8.75643E-06	0.000580381	0.000938609	0.000743567
Acetyl-Glycine	0.003691263	0.005283243	0.002896233	0.00559281	0.004584335	0.007137825	0.002860273	5.27593E-05	0.004022822	0.003271912	0.003756466	0.003115436	0.004675993	0.003932538	6.63107E-05	0.004366954	0.004000539	0.003937814	0.002861626	0.003579806	5.9194E-05	0.002266812	0.004072649	0.003762023	3.60328E-05	2.70655E-05	3.59313E-05	0.001814457	3.96976E-05	0.001851943
dGMP	0.012244671	0.030220494	0.004077384	0.008998886	0.018735153	0.021401172	0.010097217	0.002958348	0.006776075	0.006818867	0.004126178	0.007961484	0.021482807	0.010749389	0.010583795	0.016670926	0.013715456	0.009413507	0.02517277	0.014849121	0.003318132	0.014141148	0.018668258	0.014697335	0.230371825	0.251360923	0.273345821	0.228976989	0.226010537	0.196437797
dAMP	0.002386323	0.00958383	0.001392953	0.002519974	0.005889391	0.005145324	0.002693438	0.000592476	0.001566543	0.001468334	0.000451209	0.00189479	0.005959077	0.001940724	0.002555266	0.004219979	0.003379738	0.001530945	0.006665268	0.004321209	0.000312937	0.003732946	0.005456701	0.004114643	7.9833E-06	7.81638E-06	1.08646E-05	1.70156E-05	1.42586E-05	1.37659E-05
Arginine	0.01792416	0.016094361	0.006644979	0.015206041	0.016077741	0.018428084	0.008918926	0.008925378	0.011599852	0.01184275	0.010166784	0.012543902	0.015991239	0.014120659	0.012911228	0.012854778	0.01083022	0.013609238	0.017531352	0.01573889	0.023190249	0.013471364	0.015394948	0.017359058	0.004420998	0.003728728	0.003643806	0.004099581	0.005637397	0.003740166
D-Glucarate	0.003777805	0.006172488	5.15993E-05	0.004671885	0.00578295	0.005659388	6.6738E-05	5.19656E-05	0.004092572	6.83578E-05	6.18581E-05	0.004211817	0.006081362	0.004875796	7.5369E-05	0.005013008	0.005561617	7.58952E-05	0.005338275	0.00481456	0.005537201	7.05685E-05	0.005691934	0.004141627	6.63719E-05	5.57046E-05	6.30006E-05	6.81547E-05	0.00444078	8.14592E-05
Uridine	0.214519164	0.191214345	0.070485624	0.140536122	0.130948065	0.196144274	0.115855049	0.090872163	0.106752876	0.108684846	0.102812306	0.111368343	0.158789892	0.10315602	0.122907066	0.142368702	0.118943544	0.114936676	0.178213297	0.153875121	0.218620193	0.162073731	0.161904496	0.159425553	0.003016495	0.003875734	0.004404614	0.005148917	0.009847439	0.005846483
dTMP	0.013205619	0.013741298	0.004157566	0.009177173	0.01109553	0.01312084	0.008866136	0.005803477	0.007136123	0.007474117	0.006058723	0.007902758	0.011016288	0.007367334	0.009520187	0.008724523	0.008013179	0.007251272	0.01514959	0.016537745	0.01454541	0.012717012	0.015314977	0.015152523	4.52163E-06	4.47818E-06	1.10373E-05	6.44666E-06	7.93394E-06	8.7988E-06
Ketoleucine	0.447209683	0.44124393	0.147926349	0.346937479	0.356985288	0.448686117	0.258376232	0.193101427	0.253903474	0.289039912	0.286412208	0.276369604	0.433487849	0.349593297	0.36620807	0.377772532	0.345009611	0.350283354	0.44922395	0.341428871	0.41019434	0.298716378	0.378870453	0.361394887	0.018258696	0.015087578	0.015036553	0.01860206	0.024430974	0.017154477
dUMP	1.12786E-05	0.008067642	0.001109753	0.001597672	0.002925851	3.10139E-05	0.005034509	0.003317486	0.00691773	0.005193966	0.00416007	0.005462537	4.8589E-05	0.005555388	0.001717746	0.004491118	0.002578427	0.002428377	0.00400229	0.014532806	4.94106E-05	0.002613486	0.007469369	7.95138E-05	0.001417869	0.003288361	0.003810246	0.004092377	0.007764625	0.004182829
Ribose	0.535338876	0.686791425	0.349325995	0.581949891	0.65818322	0.604261477	0.393271986	0.47524048	0.494877309	0.500441189	0.497462982	0.443266585	0.659888302	0.562720136	0.637870242	0.637410268	0.590859793	0.594945279	0.643467427	0.544476753	0.64508196	0.42257663	0.592558085	0.524522115	0.126957107	0.182159212	0.215615567	0.185051232	0.305685235	0.1642287
Fructose-1-6-Bisphosphate	0.045920905	0.036805129	0.008649351	0.02904936	0.024033471	0.043710552	0.041188873	0.041643164	0.042197412	0.044705098	0.040466212	0.04377058	0.034781802	0.022293643	0.02670039	0.030159	0.026767173	0.025420754	0.038005995	0.043913536	0.024243515	0.021577034	0.039265634	0.031860173	0.018756744	0.016080166	0.018805835	0.0174368	0.030102932	0.021113438
D-Sedoheptulose-1/7-Phosphate	3.76939E-05	0.003350051	0.00107063	0.00180028	3.0813E-05	0.002403777	0.003107161	0.002110861	0.002490818	0.002583328	0.00208315	0.002690558	0.001909673	3.55212E-05	0.002156545	0.002225297	0.001096587	3.33617E-05	3.76686E-05	0.002317733	1.4182E-05	0.001494661	0.00202288	0.001853059	2.80326E-06	4.46367E-06	0.00027628	0.000161612	0.000270035	0.000143298
Threonine	0.338077445	0.387211785	0.143811341	0.283032931	0.281091821	0.361048326	0.227203133	0.218924535	0.22406429	0.248441979	0.225829111	0.257552026	0.356719882	0.281436665	0.216972828	0.355485704	0.300297815	0.263256783	0.298260286	0.354387094	0.443471349	0.286068443	0.296245472	0.356937724	0.023527046	0.023019122	0.027057869	0.025644577	0.033916794	0.025245873
Alanine	0.145618396	0.170848928	0.074737412	0.139827052	0.143806842	0.159597767	0.103430121	0.110186088	0.121602047	0.123133577	0.114599443	0.116522965	0.152120834	0.142586101	0.122915568	0.162760937	0.142430272	0.133481342	0.155375459	0.152819947	0.194759248	0.124661335	0.151727642	0.15010753	0.02490045	0.023807645	0.028509908	0.024989285	0.035387302	0.023606326
Xanthine	8.04813919	7.267548512	2.643045003	5.857948413	5.479813025	7.560113386	5.533491706	3.931886958	4.87100766	4.709297243	4.353751615	4.862195629	6.028044085	5.243280696	5.931653465	5.740909874	5.376396945	5.356152743	8.037389545	7.204882611	11.22447893	7.646806449	7.871318993	7.690116749	0.743807252	0.563469262	0.647123905	0.737357411	1.290264347	0.816801062
Ascorbic acid	0.031212367	0.002368892	0.010106254	0.021758758	0.014127519	0.030471701	0.011247251	0.016032068	0.00135006	0.008178293	0.006548745	0.013825639	0.019592972	0.011757312	0.011459327	0.015846249	0.02418104	0.012032551	0.023874575	0.023806335	0.014818638	0.019492315	0.007443396	0.014826217	0.002958444	0.001876959	0.001253898	0.002243886	0.004031102	0.004937354
Trehalose/Sucrose	0.007347747	0.012547455	0.009739402	0.011521013	0.013037296	0.008517514	0.006113761	0.009156487	0.008773796	0.009478276	0.009746258	0.008505505	0.01018705	0.010966295	0.010845353	0.012207162	0.011262762	0.011802422	0.00769055	0.007958472	0.006024811	0.005075786	0.006993052	0.006579595	0.00478096	0.005912324	0.006672598	0.004914294	0.005298694	0.003782731
Leucyl-Aspartate	0.022895866	0.02881083	0.017668581	0.024161722	0.028243818	0.024318545	0.019751616	0.018218671	0.025904842	0.021947492	0.020451562	0.021611079	0.025668401	0.027133539	0.0270401	0.025605956	0.023896042	0.025164272	0.024642402	0.024431744	0.027658176	0.019088755	0.024393935	0.023291028	0.001752637	0.001662404	0.001878936	0.001791227	0.002951945	0.001806692
Citrulline	0.030451589	0.037549357	0.016417012	0.030881775	0.030991169	0.032365102	0.0228267	0.02397275	0.02424231	0.028814016	0.024936834	0.026188275	0.036169313	0.031953881	0.029851699	0.036933741	0.033115045	0.034371995	0.033439371	0.035385924	0.042734599	0.027489594	0.032724024	0.036099361	0.013019025	0.010318182	0.0121081	0.012007191	0.016978887	0.011268063
Adenine	0.881981098	1.625642589	1.039538857	1.325185289	1.819613969	1.176520235	0.809067167	1.194244769	1.324227464	0.569072398	1.207339611	1.089559369	1.573722354	1.633605058	1.803637627	1.572176875	1.543382491	1.771898614	1.270858458	1.090057971	0.702014001	0.676148695	1.25819366	0.672827317	0.32871978	0.076414384	0.562882088	0.284132237	0.929921777	0.357208522
CDP	0.005025911	0.034566848	0.086525418	0.067973595	0.063796598	0.020900176	0.012681537	0.026394817	0.034350614	0.025068091	0.038332077	0.02384029	0.056409195	0.052883391	0.038490491	0.069892812	0.046263878	0.041686648	0.016536087	0.004235959	0.001468524	0.007259449	0.006713789	0.00495671	0.00153936	0.001351834	0.001819106	0.000853474	0.001604879	0.001133849
Glycine	0.071260859	0.086127725	0.036082436	0.064646292	0.066580889	0.073359226	0.052949051	0.05273846	0.058970965	0.059777172	0.055925549	0.057202817	0.070343486	0.071193479	0.058855911	0.076839349	0.067277605	0.065599876	0.071226354	0.077882977	0.095460942	0.062384548	0.073547793	0.078833922	0.009500174	0.009665842	0.011685726	0.009533758	0.015197377	0.009095633
UDP	0.004660004	0.037648908	0.073994062	0.050896477	0.080043306	0.015618203	0.015211754	0.02380799	0.036878415	0.025674119	0.028270823	0.021503698	0.045664299	0.048863758	0.038105497	0.052384123	0.04313792	0.045091193	0.01684269	0.003478407	0.001066235	0.007982209	0.006783295	0.00553198	0.001678996	0.001218832	0.00164566	0.000859276	0.001275836	0.000702459
UMP	0.014382621	0.018402662	0.010588892	0.01422828	0.016596795	0.015373377	0.013835815	0.012812777	0.013098713	0.013838086	0.013512034	0.013163769	0.019621532	0.015254672	0.015645149	0.01694399	0.000256329	0.014637287	0.018372814	0.015280958	0.012748711	0.012781867	0.016365096	0.014940678	0.00393868	2.99453E-05	8.45812E-05	0.005432672	0.0069945	9.06176E-05
Hydroxyisocaproic acid	0.000376358	3.21306E-05	0.00018444	0.017487118	5.17943E-05	0.02313154	0.002120607	0.002346094	0.000283078	0.000332345	0.000349232	0.000298698	0.019181783	0.019936248	0.000503306	0.00033649	0.020307542	0.00041324	0.027137421	0.021270231	0.02197084	0.000288332	0.023023765	0.002477332	0.015694578	0.00017216	0.012107113	0.000204292	0.000266008	0.000185603
Deoxyuridine	0.293783707	0.3338739	0.105539239	0.21876578	0.250222067	0.305129306	0.223104722	0.177290537	0.205462688	0.199348415	0.201163262	0.222445262	0.307998816	0.184315136	0.186315771	0.267360079	0.220853218	0.178866714	0.312137438	0.308241282	0.345858844	0.262479806	0.303572371	0.293182377	0.000722938	0.001015673	0.001409864	0.001233131	0.003061137	0.00134979
Quinolinate	0.005804153	0.008415166	2.5976E-05	0.006017353	7.16033E-05	0.005292949	3.476E-05	3.62335E-05	0.000699562	0.005259102	0.005561474	3.55445E-05	0.006878653	7.4204E-05	0.008676279	8.35717E-05	0.009362775	0.003224988	0.002699124	0.002992885	0.003507949	1.4634E-05	0.003991813	4.01117E-05	0.005852509	0.003105898	0.004457948	0.005419023	0.010088935	0.002577499
Isoleucyl-Aspartyl-Serine	0.000997495	0.001028424	0.000521548	0.000915828	8.39146E-06	0.000899782	0.000979409	0.0009638	0.001149834	0.001167734	0.000960112	0.000556572	0.000898904	0.000518183	0.001025724	0.001013416	0.000736075	0.000697889	0.001100365	0.001333616	0.001709208	0.000954899	0.001345922	0.001185206	8.56287E-05	0.000178757	1.65771E-06	2.50863E-06	0.000317352	0.000129313
Deoxyribose-phosphate	0.095504852	0.108629158	0.030476085	0.054647587	0.060358601	0.102748232	0.108889857	0.057971625	0.093284543	0.099775595	0.08957675	0.103206332	0.102311586	0.077551388	0.050086768	0.083854987	0.060037456	0.076831909	0.104881725	0.124949599	0.128621684	0.10060489	0.110115614	0.119937584	0.001852407	0.001462768	0.001792381	0.002002999	0.003379483	0.002033495
Ribose-5-phosphate	0.08187168	0.155202845	0.287258386	0.244798535	0.270767208	0.111186451	0.172939159	0.261967403	0.261216768	0.239729302	0.264966808	0.209131828	0.138554002	0.232997544	0.258524271	0.183008591	0.20748498	0.248670884	0.12186288	0.111165284	0.028329585	0.065116436	0.113129397	0.078479904	0.013547612	0.011682552	0.012342083	0.01029981	0.00874828	0.009845176
Glycerate	0.040574479	0.042745423	7.6223E-05	0.031979495	0.032484687	0.037972787	0.015868376	0.00229496	0.01631457	0.040505361	0.027533568	0.028539584	0.029281266	0.024600284	0.022494869	0.0226235	0.034710062	0.029471581	0.000501526	0.024631619	0.04610915	0.014202604	0.037956129	0.031676471	0.006784467	3.45846E-05	5.34999E-05	0.004944845	0.009168727	0.002312754
Asparagine	0.07169771	0.106090298	0.04867213	0.079868483	0.088767026	0.084478715	0.082833117	0.085270081	0.0874822	0.094694377	0.087733612	0.093940682	0.098536614	0.100063985	0.079584806	0.110200682	0.096188635	0.090835004	0.08777009	0.100181399	0.074644136	0.06280726	0.085526015	0.084711083	0.000162012	0.000182894	0.000219019	0.000164945	0.000230704	0.000153748
Acetoacetate	2.24613E-05	2.0166E-05	1.39031E-05	2.16806E-05	4.14109E-05	2.04663E-05	1.67455E-05	2.68924E-05	3.88035E-05	0.002249504	2.68929E-05	2.91783E-05	2.23937E-05	1.92669E-05	2.85291E-05	3.05238E-05	2.07109E-05	3.47414E-05	2.54528E-05	1.83168E-05	3.40351E-05	1.06271E-05	3.80505E-05	2.11501E-05	0.003030719	0.001435718	4.2725E-05	0.001572909	0.001895587	0.002055825
Hydroxyphenylpyruvate	0.001729549	0.001914591	0.001563433	0.001866306	0.002172154	0.001769399	0.00167174	0.001884664	3.20259E-05	0.001951303	0.002018277	0.001739908	0.001663201	0.001938579	0.00179347	0.001802297	0.001673822	0.001757356	0.001867601	0.001631079	0.001926626	0.001795672	0.001763209	0.001667369	0.0021814	0.001862828	0.002344788	0.001761071	0.002225256	0.001585571
2-Oxobutanoate	0.021466915	0.025689156	0.013365782	0.01938703	0.008882422	0.048179904	0.043881987	0.033012125	0.030864488	0.019303628	0.043785631	0.00881464	0.021240209	0.000198427	0.016198186	0.061077006	0.011403935	0.069074155	0.008738291	0.01773159	0.022012248	0.00025651	0.033288923	0.00013888	0.015741214	0.035029055	0.022235439	0.007175424	0.007151097	0.043285699
Serine	0.175302209	0.217250838	0.089237204	0.164261577	0.172735489	0.190889781	0.148923417	0.145880519	0.154282255	0.164633051	0.149796328	0.163206749	0.184611217	0.179508607	0.142840551	0.201580719	0.176724129	0.162896762	0.177620457	0.215067003	0.27074698	0.162564571	0.185515698	0.206779043	0.021620326	0.021390132	0.026255706	0.022074842	0.029389943	0.021256559
Citrate/Isocitrate	0.009786268	0.059924535	0.008836916	0.049681494	0.067305454	0.013682733	0.019709466	0.040611428	0.067866334	0.032757322	0.063684767	0.037883538	0.019309626	0.075695508	0.062718642	0.026259745	0.003146825	0.042436974	0.039873217	0.04057423	0.086669907	0.007432303	0.050871412	0.035689473	0.008872936	0.002191002	0.023014725	0.002148662	0.023309889	0.001720075
5-Aminopentanoic Acid	0.005030242	0.000114225	4.88588E-05	8.62627E-05	0.005619073	0.005944559	0.002890664	0.003308536	0.0035967	0.003785389	0.003865017	0.003438937	0.005250438	7.70557E-05	0.005064704	0.00536871	7.83004E-05	0.004741608	0.000101745	0.004255714	7.52763E-05	0.003377181	0.004920569	0.005132704	2.12184E-05	2.34708E-05	1.95658E-05	0.001095493	2.79475E-05	0.001512277
Hexose-Phosphate	0.006422256	0.007637115	0.005257414	0.006308488	0.006574631	0.006607669	0.007644473	0.005662888	0.00656636	0.006792123	0.005955124	0.007205598	0.009060146	0.006395557	0.005724112	0.008350914	0.007392458	0.006946491	0.006033288	0.006401512	0.00287119	0.004566552	0.005631859	0.00538137	0.002637888	0.003410771	0.003643354	0.003390808	0.003625812	0.002918007
SN-Glycerol-3-Phosphate	0.390375586	0.482230214	0.424201681	0.499852033	0.532989757	0.41139336	0.610858667	0.413117188	0.339784265	0.472732958	0.413020528	0.445602641	0.257388911	0.34709761	0.397326642	0.283109702	0.315622954	0.344112935	0.456004555	0.414140224	0.371943758	0.341538974	0.44853342	0.390692472	0.267293718	0.204683819	0.23075372	0.211987164	0.282554756	0.2391208
2-Keto-Isovalerate	0.000340723	0.000709698	0.049651538	0.035679772	0.05544916	0.029707289	0.000408131	0.045613165	0.056241024	0.039376015	0.016737921	0.000535865	0.000509178	0.053710856	0.00094922	0.000634042	0.000250317	0.000875085	0.000780974	0.00066499	0.000681687	0.000410022	0.00086366	0.000354339	0.023363379	0.033977379	0.027330373	0.025579958	0.024979211	0.01687923
Cytidine	0.004252333	0.005949369	0.002666329	0.004260972	0.004569463	0.004717588	0.003986312	0.003918514	0.004227896	0.004796945	0.004511382	0.004678159	0.00511585	0.005204111	0.003794072	0.005825458	0.005121114	0.004791962	0.004509375	0.005298654	0.005210271	0.0036095	0.004531786	0.004658441	0.000316867	0.000526617	0.000699808	0.000384973	0.000669939	0.000362742
CDP-Ethanolamine	6.87612E-05	0.000140695	4.62432E-07	6.96233E-05	4.89471E-07	6.87374E-05	7.8934E-05	4.08267E-05	2.39513E-05	7.5542E-05	3.88837E-05	7.6363E-05	1.67177E-06	8.60924E-05	5.47461E-07	9.59001E-05	0.00010953	8.4068E-07	9.10016E-05	9.3048E-05	4.84993E-07	5.05191E-07	8.79606E-05	8.10222E-05	0	3.81644E-08	6.56992E-08	0	0	0
Fructose-6-Phosphate	0.028004204	0.019337377	8.7418E-05	0.016744447	0.011448273	0.026210592	0.020426319	0.013261088	0.015593898	0.017930294	0.013434094	0.019399892	0.01601046	0.010235964	0.010810153	0.015884115	0.012298793	0.010973239	0.018627002	0.037280125	0.055156839	0.02823902	0.026058551	0.034609763	0.00436587	0.003861159	0.005050129	0.006860618	0.014154818	0.007896809
Glutamine	0.140227669	0.1814051	0.070673068	0.130239978	0.140388279	0.151458181	0.125171437	0.129593181	0.134493092	0.149286402	0.133485695	0.145029283	0.156298617	0.141577568	0.119629903	0.165292027	0.145589089	0.142695678	0.159160112	0.181924189	0.236944254	0.139880754	0.1557344	0.180518509	0.017608307	0.023976611	0.028712879	0.023717719	0.032968651	0.020589096
D-Glyceraldehdye-3-Phosphate	0.040590399	0.037807067	0.05609775	0.078294712	0.111347683	0.060959167	0.001460721	0.063710632	0.123270182	0.062434877	0.067616219	0.063823428	0.204989148	0.058838915	0.2601562	0.089352475	0.079758748	0.223996463	0.179574	0.041852479	0.013305426	0.027985159	0.09958273	0.035355168	0.005961775	0.003668615	0.000196154	0.004391111	0.000136313	0.003622309
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
Methylmalonic Acid	11.48	117.0196
4-Hydroxyphenyllactate	11.58	181.0511
N-Acetyl-Glutamine	6.98	187.0726
N-Acetyl-L-Ornithine	1.54	173.0933
Phenylpyruvate	14.76	163.0405
Proline	1.22	114.0563
3-Methylphenylacetic Acid	15.52	149.0611
Aspartyl-Leucyl-Serine	11.45	332.1474
Glucose-6-Phosphate	6.58	259.0228
D-Gluconate	4.86	195.0514
Nicotinate	10.78	122.025
Glutamate	3.24	146.0461
N-Acetyl-Glucosamine-1/6-Phosphate	7.06	300.0496
Glucono-Lactone	6.95	177.0408
N-Acetyl-L-Alanine	7.73	130.0512
Ribulose-5-Phosphate	7.53	229.0123
Hydroxyphenylacetic Acid	14.3	151.0404
Aminolevulinate	1.15	130.0512
Lactate	7.07	89.0245
Methionine	1.64	148.0438
Valyl-Aspartate	6.4	231.0991
Inositol	1.15	179.0565
DL-Pipecolic Acid	1.45	128.0721
Aspartate	3.7	132.0306
dCMP	10.18	306.0505
Tryptophan	7.39	203.0831
Homocysteic Acid	4.94	182.0133
Taurine	1.17	124.0076
Uric Acid	5.67	167.0212
4-Pydroxybenzoate	10.7	137.0247
GDP	13.46	442.0182
Leucine/Isoleucine	2.12	130.0875
4-Pyridoxic Acid	13.65	182.0464
Acetyl-Glycine	7.28	116.0356
dGMP	11.08	346.0568
dAMP	11.74	330.0619
Arginine	1.04	173.1047
D-Glucarate	12.56	209.0308
Uridine	1.64	243.0624
dTMP	11.43	321.0503
Ketoleucine	14.4	129.0561
dUMP	10.05	307.0345
Ribose	1.22	149.0458
Fructose-1-6-Bisphosphate	13.38	338.9897
D-Sedoheptulose-1/7-Phosphate	7.34	289.0338
Threonine	1.17	118.0513
Alanine	1.14	88.0404
Xanthine	2.62	151.0263
Ascorbic acid	6.45	175.0251
Trehalose/Sucrose	1.2	341.1101
Leucyl-Aspartate	8.56	245.1148
Citrulline	1.17	174.0888
Adenine	3.52	134.0475
CDP	13.27	402.0118
Glycine	1.13	74.0245
UDP	13.48	402.9961
UMP	10.68	323.0294
Hydroxyisocaproic acid	14.09	131.0717
Deoxyuridine	3.37	227.0678
Quinolinate	13.4	166.0149
Isoleucyl-Aspartyl-Serine	8.14	332.1473
Deoxyribose-phosphate	7.29	213.0175
Ribose-5-phosphate	6.78	229.0122
Glycerate	6.39	105.0196
Asparagine	1.16	131.0465
Acetoacetate	7.55	101.0246
Hydroxyphenylpyruvate	13.62	179.0354
2-Oxobutanoate	10.72	101.0247
Serine	1.15	104.0356
Citrate/Isocitrate	13.25	191.0202
5-Aminopentanoic Acid	1.06	116.072
Hexose-Phosphate	7.37	259.0229
SN-Glycerol-3-Phosphate	6.97	171.0067
2-Keto-Isovalerate	13.07	115.0403
Cytidine	1.12	242.0764
CDP-Ethanolamine	6.81	445.0529
Fructose-6-Phosphate	7.62	259.0229
Glutamine	1.15	145.0622
D-Glyceraldehdye-3-Phosphate	7.83	168.9911
METABOLITES_END
#END