#METABOLOMICS WORKBENCH audioman51_20240418_114432 DATATRACK_ID:4784 STUDY_ID:ST003183 ANALYSIS_ID:AN005227 PROJECT_ID:PR001982
VERSION             	1
CREATED_ON             	May 2, 2024, 9:22 am
#PROJECT
PR:PROJECT_TITLE                 	Campylobacter infection of young children in Colombia and its impact on the
PR:PROJECT_TITLE                 	gastrointestinal metabolome
PR:PROJECT_TYPE                  	MS quantitative analysis
PR:PROJECT_SUMMARY               	Campylobacter infections are a leading cause of bacterial-derived
PR:PROJECT_SUMMARY               	gastroenteritis worldwide with particularly profound impacts on pediatric
PR:PROJECT_SUMMARY               	patients in low-and-middle income countries. It remains unclear how
PR:PROJECT_SUMMARY               	Campylobacter impacts these hosts, though it is becoming increasingly evident
PR:PROJECT_SUMMARY               	that it is a multifactorial process that depends on the host immune response,
PR:PROJECT_SUMMARY               	the gastrointestinal microbiota, various bacterial factors, and host nutritional
PR:PROJECT_SUMMARY               	status. Since these factors likely vary between adult and pediatric patients in
PR:PROJECT_SUMMARY               	different regions of the world, it is important that studies define these
PR:PROJECT_SUMMARY               	attributes in well characterized clinical cohorts in diverse settings. In this
PR:PROJECT_SUMMARY               	study, we analyzed the metabolomic profiles of asymptomatic and symptomatic
PR:PROJECT_SUMMARY               	pediatric patients in Colombia that were either infected or uninfected with
PR:PROJECT_SUMMARY               	Campylobacter during a case-controlled study on acute diarrheal disease. Using
PR:PROJECT_SUMMARY               	computational models, we identified fecal metabolites that were associated with
PR:PROJECT_SUMMARY               	Campylobacter infection and found that glucose-6-phosphate and homovanillic acid
PR:PROJECT_SUMMARY               	were the strongest predictors of infection in these pediatric patients, which
PR:PROJECT_SUMMARY               	suggest that colonocyte metabolism are impacted during infection.
PR:INSTITUTE                     	University of Tennessee
PR:DEPARTMENT                    	Microbiology
PR:LABORATORY                    	Johnson
PR:LAST_NAME                     	Johnson
PR:FIRST_NAME                    	Jeremiah
PR:ADDRESS                       	1311 Cumberland Avenue, Knoxville, TN, 37996, USA
PR:EMAIL                         	jjohn358@utk.edu
PR:PHONE                         	8659746229
#STUDY
ST:STUDY_TITLE                   	Campylobacter infection of young children in Colombia and its impact on the
ST:STUDY_TITLE                   	gastrointestinal metabolome
ST:STUDY_SUMMARY                 	Campylobacter infections are a leading cause of bacterial-derived
ST:STUDY_SUMMARY                 	gastroenteritis worldwide with particularly profound impacts on pediatric
ST:STUDY_SUMMARY                 	patients in low-and-middle income countries. It remains unclear how
ST:STUDY_SUMMARY                 	Campylobacter impacts these hosts, though it is becoming increasingly evident
ST:STUDY_SUMMARY                 	that it is a multifactorial process that depends on the host immune response,
ST:STUDY_SUMMARY                 	the gastrointestinal microbiota, various bacterial factors, and host nutritional
ST:STUDY_SUMMARY                 	status. Since these factors likely vary between adult and pediatric patients in
ST:STUDY_SUMMARY                 	different regions of the world, it is important that studies define these
ST:STUDY_SUMMARY                 	attributes in well characterized clinical cohorts in diverse settings. In this
ST:STUDY_SUMMARY                 	study, we analyzed the metabolomic profiles of asymptomatic and symptomatic
ST:STUDY_SUMMARY                 	pediatric patients in Colombia that were either infected or uninfected with
ST:STUDY_SUMMARY                 	Campylobacter during a case-controlled study on acute diarrheal disease. Using
ST:STUDY_SUMMARY                 	computational models, we identified fecal metabolites that were associated with
ST:STUDY_SUMMARY                 	Campylobacter infection and found that glucose-6-phosphate and homovanillic acid
ST:STUDY_SUMMARY                 	were the strongest predictors of infection in these pediatric patients, which
ST:STUDY_SUMMARY                 	suggest that colonocyte metabolism are impacted during infection.
ST:INSTITUTE                     	University of Tennessee
ST:LAST_NAME                     	Johnson
ST:FIRST_NAME                    	Jeremiah
ST:ADDRESS                       	1311 Cumberland Avenue, Knoxville, TN, 37996, USA
ST:EMAIL                         	jjohn358@utk.edu
ST:PHONE                         	8659746229
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#FACTORS
#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           	-	CCP1	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP1.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP2	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP2.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP3	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP3.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP4	Sample source:Feces | PCR positive:Yes | Diarrhea:No	RAW_FILE_NAME(File Name)=CCP4.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP5	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP5.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP6	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP6.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP7	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP7.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP8	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP8.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP9	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP9.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP10	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP10.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP12	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP12.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP13	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP13.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP14	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP14.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP15	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCP15.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP16	Sample source:Feces | PCR positive:Yes | Diarrhea:No	RAW_FILE_NAME(File Name)=CCP16.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP17	Sample source:Feces | PCR positive:Yes | Diarrhea:No	RAW_FILE_NAME(File Name)=CCP17.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP18	Sample source:Feces | PCR positive:Yes | Diarrhea:No	RAW_FILE_NAME(File Name)=CCP18.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP19	Sample source:Feces | PCR positive:Yes | Diarrhea:No	RAW_FILE_NAME(File Name)=CCP19.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCP20	Sample source:Feces | PCR positive:Yes | Diarrhea:No	RAW_FILE_NAME(File Name)=CCP20.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN1	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN1.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN2	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN2.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN3	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN3.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN4	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN4.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN5	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN5.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN6	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN6.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN7	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN7.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN8	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN8.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN9	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN9.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN10	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN10.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN11	Sample source:Feces | PCR positive:No | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCN11.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN12	Sample source:Feces | PCR positive:No | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCN12.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN13	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN13.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN14	Sample source:Feces | PCR positive:No | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCN14.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN15	Sample source:Feces | PCR positive:No | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCN15.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN16	Sample source:Feces | PCR positive:No | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCN16.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN17	Sample source:Feces | PCR positive:No | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCN17.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN18	Sample source:Feces | PCR positive:No | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCN18.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN19	Sample source:Feces | PCR positive:No | Diarrhea:No	RAW_FILE_NAME(File Name)=CCN19.mzML
SUBJECT_SAMPLE_FACTORS           	-	CCN20	Sample source:Feces | PCR positive:No | Diarrhea:Yes	RAW_FILE_NAME(File Name)=CCN20.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Stool samples were collected from children aged two weeks to 59 months on either
CO:COLLECTION_SUMMARY            	the day of enrollment or up to one-week post-enrollment from August to December
CO:COLLECTION_SUMMARY            	2014. Samples were collected in disposable plastic containers and transported to
CO:COLLECTION_SUMMARY            	the Laboratoriode Investigaciones Biomédicas y Biotecnológicas (LIBB) at the
CO:COLLECTION_SUMMARY            	Universidad de Santander, Bucaramanga, Colombia within four hours. Once samples
CO:COLLECTION_SUMMARY            	were examined for color, consistency, presence of blood and/or mucus, aliquots
CO:COLLECTION_SUMMARY            	were made and stored at -80°C. The samples were tested for viral, parasitic,
CO:COLLECTION_SUMMARY            	and bacterial infections, including adenovirus, astrovirus, norovirus,
CO:COLLECTION_SUMMARY            	rotavirus, sapovirus, Entamoeba histolytica, Giardia lamblia, Cryptosporidium
CO:COLLECTION_SUMMARY            	spp., Campylobacter spp., Salmonella spp., Shigella spp., Yersinia spp.,
CO:COLLECTION_SUMMARY            	enteroaggregative Escherichia coli, diffuse-adhering E. coli, enteropathogenic
CO:COLLECTION_SUMMARY            	E. coli, enteroinvasive E. coli, and enterotoxigenic E. coli. Campylobacter was
CO:COLLECTION_SUMMARY            	detected by isolating on Campylosel agar (Biomerieux) and confirmed using API
CO:COLLECTION_SUMMARY            	CAMPY (Biomerieux) and quantitative PCR (qPCR) as previously described. Briefly,
CO:COLLECTION_SUMMARY            	human stool samples were diluted 1:10 in DEPC-treated water (Life Technologies),
CO:COLLECTION_SUMMARY            	vortexed, and centrifuged. DNA was extracted using a QIAamp DNA stool mini kit
CO:COLLECTION_SUMMARY            	(Qiagen) and stored at −20°C. A qPCR assay for C. jejuni and C. coli were
CO:COLLECTION_SUMMARY            	conducted on a CFX96 Touch™ Real-Time PCR System as previously described
CO:COLLECTION_SUMMARY            	(Bio-Rad). Each well included a 25 µl reaction mixture with 1 µl of DNA,
CO:COLLECTION_SUMMARY            	12.5 µl of TaqMan® environmental master mix, 9 µl of nuclease free water,
CO:COLLECTION_SUMMARY            	1 µl of each primer: cadF-Forward (5’-CTGCTAAACCATAGAAATAAAATTTCTCAC-3’)
CO:COLLECTION_SUMMARY            	and cadF-Reverse (5’-CTTTGAAGGTAATTTAGATATGGATAATCG-3’) at a final
CO:COLLECTION_SUMMARY            	concentration of 0.4 µM, and 0.5 µl of cadF-Probe
CO:COLLECTION_SUMMARY            	(5’-[HEX]-CATTTTGACGATTTTTGGCTTGA-[BHQ2]-3’) at a final concentration of
CO:COLLECTION_SUMMARY            	0.2 µM. The cycling conditions were as follows: 95°C for 10 min, followed
CO:COLLECTION_SUMMARY            	by 45 cycles of 95°C for 15 s and 55°C for 1 min.
CO:SAMPLE_TYPE                   	Feces
#TREATMENT
TR:TREATMENT_SUMMARY             	None
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites were extracted from participant fecal samples by adding 0.650 mL of
SP:SAMPLEPREP_SUMMARY            	Metabolic Extraction Solvent (MES) (20:40:40 H2O:ACN:MeOH + 0.1 M Formic acid)
SP:SAMPLEPREP_SUMMARY            	to 0.1 gram of sample and mixing thoroughly before adding another 0.650 mL of
SP:SAMPLEPREP_SUMMARY            	MES and chilling at -20°C for 20 minutes. Samples were centrifuged (4°C at
SP:SAMPLEPREP_SUMMARY            	13,500 rpm) and the supernatant was transferred to a fresh microcentrifuge tube
SP:SAMPLEPREP_SUMMARY            	and stored at 4°C. The resulting pellet was resuspended in 0.2 mL of MES and
SP:SAMPLEPREP_SUMMARY            	chilled at -20°C for 20 minutes before centrifugation and transfer of the
SP:SAMPLEPREP_SUMMARY            	supernatant to a fresh microcentrifuge tube. The samples were put on ice and
SP:SAMPLEPREP_SUMMARY            	transported to the Biological and Small Molecule Mass Spectrometry Core (BSMMSC)
SP:SAMPLEPREP_SUMMARY            	of the University of Tennessee where the supernatants were dried under nitrogen
SP:SAMPLEPREP_SUMMARY            	and the resulting pellets resuspended in 0.300 mL of milliQ H2O before being
SP:SAMPLEPREP_SUMMARY            	transferred to autosampler vials.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Dionex UltiMate 3000 UHPLC
CH:COLUMN_NAME                   	Phenomonex Synergi Hydro RP (100 x 2.0 mm, 2.5 um)
CH:SOLVENT_A                     	97% methanol/3% water; 11 mM tributylamine; 15 mM acetic acid
CH:SOLVENT_B                     	100% methanol
CH:FLOW_GRADIENT                 	mobile phase A during the 25-minute method was 100% at minute zero, 80% at
CH:FLOW_GRADIENT                 	minute 5, 45% at minute 13, 5% at minute 15.5, and 100% at minute 19 and 25,
CH:FLOW_GRADIENT                 	while the mobile phase B gradient equalized the percentage
CH:FLOW_RATE                     	0.2 mL/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                      	NEGATIVE
MS:MS_COMMENTS                   	scan range of 72-1000 m/z
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relative abundance
MS_METABOLITE_DATA_START
Samples	CCN1	CCN2	CCN3	CCN4	CCN5	CCP1	CCP2	CCP3	CCP8	CCP18	CCN6	CCN7	CCN8	CCN9	CCN10	CCN11	CCN12	CCN13	CCN14	CCN15	CCN16	CCN17	CCN18	CCN19	CCN20	CCP4	CCP5	CCP6	CCP7	CCP9	CCP10	CCP12	CCP13	CCP14	CCP15	CCP16	CCP17	CCP19	CCP20
Factors	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:Yes	Sample source:Feces | PCR positive:No | Diarrhea:Yes	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:Yes	Sample source:Feces | PCR positive:No | Diarrhea:Yes	Sample source:Feces | PCR positive:No | Diarrhea:Yes	Sample source:Feces | PCR positive:No | Diarrhea:Yes	Sample source:Feces | PCR positive:No | Diarrhea:Yes	Sample source:Feces | PCR positive:No | Diarrhea:No	Sample source:Feces | PCR positive:No | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:No	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:Yes	Sample source:Feces | PCR positive:Yes | Diarrhea:No	Sample source:Feces | PCR positive:Yes | Diarrhea:No	Sample source:Feces | PCR positive:Yes | Diarrhea:No	Sample source:Feces | PCR positive:Yes | Diarrhea:No
1-Methyladenosine	41.70448061	9.806123995	302.4774826	348.8395767	92.8224336	17.96166161	1563.108199	103.7882929	0	63.45638304	106.2788951	181.7858188	0	0	9.30720119	4608.433377	2134.178528	4904.637205	677.0724662	2955.575236	932.2624245	307.439765	7.794662353	4143.038566	1657.429544	224.2955938	588.0309728	112.2840964	122.7039906	0	225.4096777	871.2661718	186.5780432	519.2586206	27.26850473	0.683994694	2.131911885	0	63.45703737
3-Methylthiopropionate	0.489378395	33.36283352	71.8710402	0.010760177	0	0.009294482	4.207018697	0.86042459	0.027169716	0.183036971	0	0	0	0	0	86.7563897	0	14.09875592	0	0	11.3703986	254.5131773	47.16673295	72.6784313	18.36223362	0	1478.172395	0.466582435	0	0	0	425.8383036	0.249195323	0	0	0	0	0	98.76641443
Citrulline	20.57635171	319.1463831	767.5183689	0	53.08222232	101.7148364	9.134202597	198.1444899	35.56230376	43.79603766	1004.456377	149.2504728	190.5648014	0	115.3099925	4784.382868	1347.823108	1100.641349	173.4589044	31.30288418	811.6080993	3651.250968	241.9658973	3839.815465	383.6248066	128.6008035	10848.76312	399.7339046	11.89966157	118.9880065	17567.42537	4674.03248	362.562425	271.7932575	41.83763046	130.2114079	675.0527787	79.15161766	730.6498809
Creatinine	1.381759695	0	0	179.8388265	4.998484074	5.91377973	11.67667622	16.41332966	39.09661831	20.78127011	11.91287826	0	3.085525233	1.61148394	3.299881143	0.756083855	0	12.14954332	22.92766762	0.392566015	0	0	0	0.221044273	0	123.2040781	2.248170581	51.33663324	0.523835161	1.570452173	261.8872198	0	691.0802742	0	1.41802017	3.842436992	21.94833814	0	14.09699376
Cysteate	1.165572998	1.781429511	1.100429023	0.219694953	2.318023167	3.292517219	4.683861764	1.019788663	0.34624033	0.541241709	1.639788592	26.92956371	0	0	0	113.1035984	5.066444411	30.99583918	1.519483998	7.640326147	3.37723878	57.17439874	1.168399797	72.96651225	0	0.796358885	170.4073027	6.614733762	1.077770901	87.77036427	208.0158183	49.98099174	18.50722824	51.49359247	0	12.43796134	843.8183917	0	20.30208679
Glucose-6-phosphate	0.660204905	0.025064947	0.552355423	4.627081266	3.582411487	1.045827358	3.115622075	88.87025898	0	0.021135127	0	0.426124906	0.538693245	0	0	0	0.569033472	0	20.83264835	0.41547684	0	1.00654009	0	1.799573753	0.556516215	104.2560274	113.6236885	235.5716103	0	120.0558844	44.09376789	15.02440613	484.0159382	2144.302342	0	34.10749344	40.14503584	0	1.093043103
Glutamine	5.334132261	25.46497346	184.7282599	1.496854556	28.87378427	509.2886061	7.215333105	9.705310155	104.2424494	20.59549841	2913.001239	739.4262432	28.95949139	0	95.16501325	485.9218732	78.11911752	243.9949243	50.53220946	78.38392208	99.07145692	828.9050215	187.4505264	327.9255981	457.2499138	1.928131886	2029.367712	166.6767162	0	140.904176	829.6708862	1219.184171	85.78963813	12.99931289	56.22103976	42.7147528	194.3249191	4.148564171	165.9546001
Guanosine	0.401116924	9.74151327	0	0.148841248	0.845526967	0.173451151	1.338434304	27.93621144	4.554136801	0.12835198	23.12369307	15.21927315	202.9905503	0	54.75721688	231.4495999	32.44107406	106.8586108	1.829031618	29.22205845	59.17406	12.30200408	23.2558793	198.0887051	107.5252678	0.74183083	262.9327513	342.3691708	30.42816731	0	9.57595458	154.0746734	29.73281308	3.188968677	145.2840965	0	51.09053117	0.9574624	15.18108392
Homoserine-Threonine	15.63162022	51.48635829	344.9547476	15.86911515	223.7715331	690.6052201	390.6765046	94.56996273	63.81914122	28.9605675	680.0786637	1808.132333	25.04092915	0	200.2621428	6480.073846	3030.179728	4107.070385	2097.791484	2360.443358	1063.124614	6625.539912	1387.97927	4489.021154	2797.843506	213.2057875	3793.966672	2817.244364	92.79888694	411.8681116	10053.79605	4048.608344	308.1629145	6764.971026	125.370946	122.0310319	2333.731971	55.51107549	517.796537
Homovanillic-acid	5202.458749	613.4613721	100.9571728	161.1502773	7.88803352	49.63846566	123.8542544	351.5759022	26.2951161	25.96802235	586.8385503	4037.924953	8333.552125	13842.25404	6496.207751	23805.5378	21192.86389	7214.1533	38866.49731	50222.51324	1778.228431	13619.34816	5660.572621	17357.01605	1182.781785	16071.0568	6929.597678	5370.749456	738.9263718	19701.87703	89620.51901	3776.727085	12617.31232	97679.83788	636.3863324	782.4969884	9190.956371	647.7890555	1074.087233
Hydroxyisocaproic-acid	116.2139531	15251.46915	1219.818307	0	209.6428047	1123.848397	0	2532.117988	0	0	13779.65933	29042.50904	44991.69216	9050.10415	18015.5744	49988.45889	55813.88164	18374.36095	30178.57964	65028.45362	11896.85777	46565.57505	146776.5649	35859.51154	5175.58326	26209.74035	3913.062689	22452.74813	28464.60717	98856.04199	202163.7074	17878.65738	72130.62463	231657.3237	24128.10209	5891.798868	166827.6445	19402.19721	9547.275863
Hydroxyproline	0	57.91466305	1.906987161	3.804968343	0	0	0.176083321	0	0	42.47664457	0	0	5.117877644	0	3.560934358	47.89533322	59.46096659	91.3351761	20.06771719	4.806290979	0	9.826007579	6.207400886	17.19836307	24.48135456	19.40992558	19.20862464	6.831379661	0.624221737	0	65.85588067	19.17631022	266.2439691	0	0	0	144.7490425	0	204.207872
Hypoxanthine	0	345.3605646	773.4511257	0	13.7979358	184.5182246	186.2509745	204.3411437	0	15.97692688	494.6914645	305.4243995	508.8782518	334.8574835	161.302183	8991.145837	4503.500849	2873.140857	128.737854	1243.690085	3123.037268	15713.3869	3151.623603	6787.18863	6098.211369	460.9861933	6149.048737	216.277656	635.2928799	138.4566039	3529.107461	9530.260743	654.0271467	1978.713795	116.2443645	573.9192477	852.0900941	153.4152514	1010.644869
Kynurenic-acid	35.62352252	19.80303028	1.80650001	18.6184201	0.57344069	6.516830941	196.243075	5.922858154	4.255993189	0.038528541	34.39221146	187.1155661	35.06894937	863.165493	26.97356375	1167.218282	681.4697136	1116.77537	399.2996591	1297.068985	103.8543053	584.2326486	149.2179312	806.6126657	38.2597561	188.3141475	4152.485913	140.5909469	438.6515518	237.9256168	305.9435801	1964.171554	145.0427154	1551.626954	39.53400459	9.61895559	219.4314207	92.30157983	464.7261899
Leucine-Isoleucine	195.1381514	3575.571124	7292.347582	0	3581.249867	3117.820494	1545.779436	4863.621397	3304.080188	509.5957531	20029.42173	18251.20349	15774.95931	8327.061723	814.3991524	66015.39124	18467.58587	18545.98695	10243.22316	13953.30406	15204.60808	80222.04751	32828.42087	46473.13522	14911.86368	9515.773829	51361.49935	28854.47579	3540.20043	13839.12926	45435.97549	56348.09424	17533.94711	18853.59042	9210.78568	11130.57165	58651.14573	5075.807097	9725.823523
Lysine	2.583328244	88.5630587	130.9302953	0.330514968	60.66669912	205.1911399	38.2689537	49.31724554	22.17516219	40.65844873	462.2484385	78.51611864	0.778045138	0	1.160977883	544.8763001	472.8487446	43.91061096	97.92744692	26.65333209	51.28891552	230.6185507	44.74313882	589.2049216	196.7676519	11.99353576	264.5860005	94.96611761	51.22752464	0.89509999	12.77055132	24.68592362	74.16843837	0	1.461529766	0	27.90010825	51.23141299	158.0673202
Malate	18.99229438	73.30423514	5673.177328	0	3938.95814	532.2366614	2140.959865	1609.380619	284.776657	332.603826	2801.34462	15235.15554	35417.58232	13775.83816	1587.478888	18803.63012	5507.392032	45260.90109	3111.33401	4140.020774	7325.824754	53946.56379	29906.4929	11395.0333	44855.46641	3292.567202	100583.8614	18862.9464	5073.919047	2464.000072	32934.64875	150328.358	6198.195953	92225.60508	9064.297534	37649.89478	97372.92805	3755.565138	17035.50198
N-Acetylglucosamine	0	0	175.1283115	103.6148424	9.155973606	0	849.6308909	38.76306191	0	2.581545261	0.763525089	0.906392501	0	0	9.236853283	4124.124522	2040.168181	2898.075645	479.560363	2161.32236	1170.741453	367.7642362	69.8295801	3899.185903	1364.069239	114.4892045	532.1521342	38.48103864	58.87298443	0	21.62573236	571.8341956	113.6341493	671.5124673	12.55796354	0.757785929	1.89563964	0	83.27293334
N-Acetylglutamate	1975.709418	428.9688576	862.1368503	462.0650112	0	29.32409316	3205.370386	15.57317069	0	0	763.8123373	661.1239598	4907.888865	31136.80457	804.0360392	4129.074655	166.3155982	12877.37744	12403.01358	26504.80419	9210.382545	63741.23498	24261.30473	2699.411341	2337.153762	7416.705763	39174.68231	3870.968401	15171.71274	9494.190763	14372.99572	135628.2399	700.6769013	30676.68045	1068.27903	643.8769488	7204.664368	927.8969965	11079.42012
N-Acetylornithine	0	29.89545541	208.3457869	0	49.91150765	128.911207	14.86944378	47.19336512	8.401446599	0	346.147824	535.4405127	320.375033	73.01827529	49.60750835	2774.772407	681.5078313	1022.827583	233.6110697	408.4155892	520.9024893	2628.378069	295.4543295	1939.017463	534.9753701	118.2708949	2795.040874	397.9417582	448.4466992	148.0292265	637.6260441	464.1997623	102.8451522	411.301576	134.4209973	301.8634573	1095.792168	98.66834282	164.7629348
Ornithine	3.037741786	75.95573593	187.7977793	0	14.62479359	206.9514006	1.029506862	49.80743507	3.199858187	9.206220685	279.1899909	14.71300757	123.6100712	0	38.38022461	2019.642217	782.5422121	488.6198847	39.37790829	26.83234502	404.421386	2835.748007	1466.924093	1288.735555	322.3824409	105.1822169	4314.482282	180.2613494	48.21288557	13.43869692	4706.267993	3580.436177	154.9290974	20.38962319	39.66134807	70.85928077	357.6256477	127.2140028	521.6903538
Orotate	307.7053465	182.2765683	327.6904481	87.52297701	15.24311068	19.80999179	1.812853452	17.54416864	0.20071337	0.497035653	513.9140422	208.8953672	1163.942129	66.55519853	0	360.1900727	75.70577393	2902.198329	418.1600771	180.7326131	1108.405651	6486.967733	453.543554	304.0565034	1264.716474	194.165253	9967.596261	288.2748241	142.3169893	419.9829112	5498.432579	4592.908425	7.614054213	9717.704166	2.620477765	5.856264206	2854.375769	2.330862599	356.7614211
Phenylalanine	215.7165852	1877.563779	3380.979887	0	1480.778239	2779.618074	229.985486	4237.517032	2427.355708	326.2390868	11802.52066	17975.25622	13144.11725	4686.665235	926.2507087	58950.43939	16521.85209	10198.11122	6021.20801	7496.161497	8489.339665	22371.99127	6192.06311	39805.46505	5085.658039	11067.56037	23089.1074	17232.52626	867.6620659	8000.58338	46437.94901	14336.2351	17385.8336	8452.00931	7340.127631	13571.466	79519.36725	7322.4023	3577.70251
Phenylpyruvate	13.78885697	24.20960915	113.7689861	0	0.507254758	0	0	159.2326969	9.110753321	0	239.9724594	2779.914659	2033.273642	649.7831727	34.32131174	1069.88941	1588.672657	2065.73005	769.4823339	1721.259957	3428.895901	23043.72978	9750.586551	1083.623746	260.4155142	428.8610178	1024.365507	547.4452851	293.9440257	395.96303	885.8163671	6525.561339	158.4554093	1402.035122	209.2994786	388.9762051	4441.225364	504.084365	630.0042415
Proline	0	273.09245	194.0828494	0	122.1173231	430.6237465	337.5213167	0	68.99565342	47.25450081	1166.175831	407.2212829	442.3576437	2.265675363	139.4589569	1721.845793	1227.448364	686.5063657	1941.253822	352.1698501	1527.615824	2976.532326	1488.923146	1214.912238	1061.444652	304.978889	1247.795463	1841.026184	145.0559825	0	2179.935573	1432.050094	1797.099891	504.7140986	47.67725566	361.4143472	1680.408441	161.7122327	512.7721269
Serine	0	27.75020857	180.4584124	0	52.05788867	179.7077116	51.18761674	37.2155381	3.319828999	13.82034147	375.757534	919.5702291	0	0	35.84985681	1510.911188	910.9216895	1375.402686	334.2988671	411.3514225	125.2582787	1097.090499	42.9362446	1249.151758	1140.768189	24.39625748	569.822735	608.6285495	1.254573674	85.8976017	378.6810523	280.4996047	51.7981068	365.1948559	8.950798217	29.32983634	151.7546725	1.690531054	115.0012261
Succinate-Methylmalonate	3217.124209	1711.231327	1190.531343	0	5558.631173	6362.380604	11696.41209	5880.478437	6981.023087	6731.914096	26799.18048	77259.162	23654.7502	4990.494081	9660.629869	75703.37219	351.350836	75962.92387	8152.668154	12974.07158	1923.597153	3449.898746	7682.3357	59126.3823	1648.459829	3393.93078	5193.249228	12152.9893	15900.24083	2513.482276	66261.25375	8540.2316	61771.39679	32953.67804	21590.691	1524.90609	40356.85864	19920.94703	1967.46812
Taurine	180.0033999	15.89588407	13.87796202	88.67192827	694.3021576	580.2896163	305.4820265	103.3881931	75.98874007	471.6222511	8989.156737	5484.931658	311.9458774	5.491817828	1852.416355	11120.37691	4807.411492	10985.72426	3057.724144	4198.763836	61.26138619	106.379229	148.6600313	6711.853354	2117.137398	1585.325034	700.8871074	2915.078434	1115.658148	2214.305194	17034.38782	11.83299702	5530.31093	25566.54505	732.7600402	4078.382719	7941.522473	106.3910445	1476.743039
Thymine	0	310.3935456	920.2688052	12.44323934	86.89628793	0	0	0	0	0.049737852	664.2185794	332.8939848	149.3698019	108.3954348	3.608089627	3541.976496	1840.160638	986.4772482	114.5827565	1064.03917	1621.507421	12311.2268	3471.564785	2613.256403	2138.628119	394.1919673	4460.95385	919.6315646	207.6226994	285.242352	2852.170578	3697.0049	80.09155576	1760.784447	248.0336081	3.012161812	2242.275875	110.0136603	441.5616306
Tryptophan	7.898023071	104.7805924	247.8605849	9.811292204	86.40461109	0	350.988757	88.93292027	0	0	23713.86549	4303.659033	20121.13744	12537.13803	1380.098102	47326.69932	11448.82998	21580.51246	8091.219915	9368.701746	9344.443781	8259.735017	6440.773079	41086.59683	22641.21654	5242.411455	21348.46955	48091.82679	2154.753905	6426.440914	49417.18553	12017.74885	403.4124386	1728.54883	5365.915415	7312.844903	30060.67868	1511.054283	5363.647611
Tyrosine	110.8040447	326.0134335	2606.221367	96.71494905	951.3713214	1876.562899	237.9950721	1832.450853	1209.189209	237.673743	31205.98358	28445.6605	12149.14533	15591.9847	1010.942733	25040.60727	5377.677241	21057.93546	5733.50968	12161.0427	12893.39585	62939.85	8171.289527	14864.17138	10574.7316	4611.383729	44021.7686	37611.51578	1283.29316	10369.04192	55826.64392	32681.93157	4770.420799	13861.17655	5446.973041	17160.00485	52953.04613	5443.376625	6517.214321
Uracil	37.96784229	1831.77293	1002.93952	0	91.7123712	312.5861651	363.3514388	228.8891108	0	29.32801969	98.48021948	173.9049666	237.2134589	136.9711197	2.258349165	3851.699664	1430.259946	1213.926014	74.21416894	718.0333	1563.394045	6649.042216	2297.612044	2808.657831	2418.168543	224.9352047	3064.418169	57.37041832	74.41595342	127.416079	1168.917654	4043.965306	173.4055435	869.5495631	31.44065187	130.1479367	215.7649571	142.249096	513.9162759
Uric-acid	0	916.8459361	0	4814.816094	993.3352484	2734.330992	10.76617097	0	0	26.03101675	8779.619888	9148.399358	3379.283513	2466.483956	259.2332395	131.1862978	1257.063493	797.5836823	20591.62811	33.88321151	3486.505446	3643.955341	5784.958717	88.44594991	338.2544932	9695.491494	504.5931003	17498.21333	186.1556343	7307.502758	63188.89738	1875.795453	20.55947094	63913.87222	56.14891068	4296.469244	40338.83822	577.6753637	10285.28411
Valine	114.3688075	733.9347439	1270.347846	50.12858567	638.8844361	0	0	0	597.2931574	244.9660922	3836.315135	2035.740573	1875.091845	557.0075442	225.6053284	9344.186937	3620.776546	3482.520353	3182.346385	1576.473817	4463.240894	12763.39832	5097.442136	6716.515088	3438.435235	1875.464038	7550.37498	3418.033882	582.1142418	1002.917256	6009.87849	6490.988884	3208.443838	3359.423172	1336.293033	1555.99723	6035.559512	2149.425507	2155.448648
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	median Mz	median Rt	compoundId	parent
1-Methyladenosine	280.1036	1.292869	C02494	280.1036
3-Methylthiopropionate	119.0169	11.19028	C08276	119.0169
Citrulline	174.0882	1.224027	C00327	174.0882
Creatinine	112.0513	1.329062	C00791	112.0513
Cysteate	167.9971	4.734904	C00506	167.9971
Glucose-6-phosphate	259.0222	5.844153	C00085	259.0222
Glutamine	145.0618	1.179348	C00064	145.0618
Guanosine	282.0842	4.874382	C00387	282.0842
Homoserine-Threonine	118.0507	1.172568	C00263|C00188	118.0507
Homovanillic-acid	181.0506	11.18305	C05582	181.0506
Hydroxyisocaproic-acid	131.0713	13.57555	HMDB00746	131.0713
Hydroxyproline	130.0508	1.167172	C01157	130.0508
Hypoxanthine	135.0311	2.470272	C00262	135.0311
Kynurenic-acid	188.0352	13.5623	C01717	188.0352
Leucine-Isoleucine	130.0872	2.18218	C00123|C00407	130.0872
Lysine	145.0981	0.9210949	C00047	145.0981
Malate	133.0141	11.38275	C00149|C00497|C00711	133.0141
N-Acetylglucosamine	220.0824	1.297816	C00140	220.0824
N-Acetylglutamate	188.0564	11.76437	C00624	188.0564
N-Acetylornithine	173.093	1.62296	C00437	173.093
Ornithine	131.0825	1.118213	C00077	131.0825
Orotate	155.0097	7.8571	C00295	155.0097
Phenylalanine	164.0716	4.326719	C00079	164.0716
Phenylpyruvate	163.04	15.04204	C00166	163.04
Proline	114.0557	1.26424	C00148	114.0557
Serine	104.0349	1.156854	C00065	104.0349
Succinate-Methylmalonate	117.019	10.45659	C00042|C02170	117.019
Taurine	124.0072	1.176475	C00245	124.0072
Thymine	125.0354	3.234894	C00178	125.0354
Tryptophan	203.0826	7.388785	C00078|C00525|C00806	203.0826
Tyrosine	180.0664	2.611319	C00082	180.0664
Uracil	111.0196	1.832529	C00106	111.0196
Uric-acid	167.0209	5.337389	C00366	167.0209
Valine	116.0714	1.495228	C00183	116.0714
METABOLITES_END
#END