#METABOLOMICS WORKBENCH julicainderhees_20241130_051632 DATATRACK_ID:5412 STUDY_ID:ST003601 ANALYSIS_ID:AN006012 PROJECT_ID:PR002229
VERSION             	1
CREATED_ON             	January 14, 2025, 3:52 pm
#PROJECT
PR:PROJECT_TITLE                 	Rapid modulation of gut microbiota composition by hypothalamic circuits in mice
PR:PROJECT_TYPE                  	Metabolomics
PR:PROJECT_SUMMARY               	Whether the hypothalamus is able to influence gut microbiota composition remains
PR:PROJECT_SUMMARY               	enigmatic. Here, we present a proof-of-concept study designed to unravel this
PR:PROJECT_SUMMARY               	challenging question. To this aim, we centrally administered leptin or ghrelin
PR:PROJECT_SUMMARY               	to male mice. Subsequently, we conducted microbiota composition analysis
PR:PROJECT_SUMMARY               	throughout the gut using 16S rRNA gene sequencing. Our results showed that these
PR:PROJECT_SUMMARY               	brain interventions significantly changed the gut microbiota in an anatomical
PR:PROJECT_SUMMARY               	and short-term (two to four hours) fashion. Metabolomics analysis was performed
PR:PROJECT_SUMMARY               	on the intestinal content of the duodenum 4h after leptin injection, revealing
PR:PROJECT_SUMMARY               	changed metabolite levels.
PR:INSTITUTE                     	University of Luebeck
PR:DEPARTMENT                    	Bioanalytic Core Facility
PR:LAST_NAME                     	Inderhees
PR:FIRST_NAME                    	Julica
PR:ADDRESS                       	Ratzeburger Allee 34b, 23568 Luebeck
PR:EMAIL                         	julica.inderhees@uni-luebeck.de
PR:PHONE                         	+4945131012805
PR:FUNDING_SOURCE                	European Research Council ERC-Synergy-Grant-2019-WATCH No. 810331
PR:CONTRIBUTORS                  	Míriam Toledo, Sara Martínez-Martínez, Rubén Nogueiras, Marc Claret
#STUDY
ST:STUDY_TITLE                   	Rapid modulation of gut microbiota composition by hypothalamic circuits in mice
ST:STUDY_TYPE                    	Metabolomics
ST:STUDY_SUMMARY                 	Whether the hypothalamus is able to influence gut microbiota composition remains
ST:STUDY_SUMMARY                 	enigmatic. Here, we present a proof-of-concept study designed to unravel this
ST:STUDY_SUMMARY                 	challenging question. To this aim, we centrally administered leptin or ghrelin
ST:STUDY_SUMMARY                 	to male mice. Subsequently, we conducted microbiota composition analysis
ST:STUDY_SUMMARY                 	throughout the gut using 16S rRNA gene sequencing. Our results showed that these
ST:STUDY_SUMMARY                 	brain interventions significantly changed the gut microbiota in an anatomical
ST:STUDY_SUMMARY                 	and short-term (two to four hours) fashion. Metabolomics analysis was performed
ST:STUDY_SUMMARY                 	on the intestinal content of the duodenum 4h after leptin injection, revealing
ST:STUDY_SUMMARY                 	changed metabolite levels.
ST:INSTITUTE                     	University of Luebeck
ST:DEPARTMENT                    	Bioanalytic Core Facility
ST:LAST_NAME                     	Inderhees
ST:FIRST_NAME                    	Julica
ST:ADDRESS                       	Ratzeburger Allee 34b, 23568 Luebeck
ST:EMAIL                         	julica.inderhees@uni-luebeck.de
ST:PHONE                         	+4945131012805
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	23
ST:NUM_MALES                     	23
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:AGE_OR_AGE_RANGE              	8 weeks
SU:GENDER                        	Male
SU:ANIMAL_LIGHT_CYCLE            	12-hour light/dark cycle
SU:ANIMAL_FEED                   	standard diet (Teklad maintenance diet 14% protein; Envigo)
SU:ANIMAL_WATER                  	ad libitum
#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           	-	Duo_01	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_01
SUBJECT_SAMPLE_FACTORS           	-	Duo_02	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_02
SUBJECT_SAMPLE_FACTORS           	-	Duo_04	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_04
SUBJECT_SAMPLE_FACTORS           	-	Duo_07	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_07
SUBJECT_SAMPLE_FACTORS           	-	Duo_09	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_09
SUBJECT_SAMPLE_FACTORS           	-	Duo_11	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_11
SUBJECT_SAMPLE_FACTORS           	-	Duo_14	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_14
SUBJECT_SAMPLE_FACTORS           	-	Duo_17	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_17
SUBJECT_SAMPLE_FACTORS           	-	Duo_21	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_21
SUBJECT_SAMPLE_FACTORS           	-	Duo_23	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_23
SUBJECT_SAMPLE_FACTORS           	-	Duo_24	Treatment Group:Leptin | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_24
SUBJECT_SAMPLE_FACTORS           	-	Duo_03	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_03
SUBJECT_SAMPLE_FACTORS           	-	Duo_05	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_05
SUBJECT_SAMPLE_FACTORS           	-	Duo_06	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_06
SUBJECT_SAMPLE_FACTORS           	-	Duo_08	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_08
SUBJECT_SAMPLE_FACTORS           	-	Duo_10	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_10
SUBJECT_SAMPLE_FACTORS           	-	Duo_12	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_12
SUBJECT_SAMPLE_FACTORS           	-	Duo_15	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_15
SUBJECT_SAMPLE_FACTORS           	-	Duo_16	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_16
SUBJECT_SAMPLE_FACTORS           	-	Duo_18	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_18
SUBJECT_SAMPLE_FACTORS           	-	Duo_19	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_19
SUBJECT_SAMPLE_FACTORS           	-	Duo_20	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_20
SUBJECT_SAMPLE_FACTORS           	-	Duo_22	Treatment Group:Vehicle | Sample source:Intestinal content	RAW_FILE_NAME(Raw file name)=Duo_22
SUBJECT_SAMPLE_FACTORS           	-	solvent_blank_1	Treatment Group:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=solvent_blank_1
SUBJECT_SAMPLE_FACTORS           	-	solvent_blank_2	Treatment Group:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=solvent_blank_2
SUBJECT_SAMPLE_FACTORS           	-	extraction_blank_1	Treatment Group:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=extraction_blank_1
SUBJECT_SAMPLE_FACTORS           	-	extraction_blank_2	Treatment Group:Blank | Sample source:Blank	RAW_FILE_NAME(Raw file name)=extraction_blank_2
SUBJECT_SAMPLE_FACTORS           	-	QC2_1	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC2_1
SUBJECT_SAMPLE_FACTORS           	-	QC2_2	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC2_2
SUBJECT_SAMPLE_FACTORS           	-	QC2_3	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC2_3
SUBJECT_SAMPLE_FACTORS           	-	QC3_1	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC3_1
SUBJECT_SAMPLE_FACTORS           	-	QC3_2	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC3_2
SUBJECT_SAMPLE_FACTORS           	-	QC3_3	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC3_3
SUBJECT_SAMPLE_FACTORS           	-	QC4_1	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC4_1
SUBJECT_SAMPLE_FACTORS           	-	QC4_2	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC4_2
SUBJECT_SAMPLE_FACTORS           	-	QC4_3	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC4_3
SUBJECT_SAMPLE_FACTORS           	-	QC5_1	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC5_1
SUBJECT_SAMPLE_FACTORS           	-	QC5_2	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC5_2
SUBJECT_SAMPLE_FACTORS           	-	QC5_3	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC5_3
SUBJECT_SAMPLE_FACTORS           	-	QC5_1b	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC5_1b
SUBJECT_SAMPLE_FACTORS           	-	QC5_2b	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC5_2b
SUBJECT_SAMPLE_FACTORS           	-	QC5_3b	Treatment Group:Quality Control | Sample source:Quality Control	RAW_FILE_NAME(Raw file name)=QC5_3b
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples of mucus and luminal content were collected from the duodenum of each
CO:COLLECTION_SUMMARY            	mouse at the selected time point for the subsequent analysis of gut
CO:COLLECTION_SUMMARY            	metabolomics.
CO:SAMPLE_TYPE                   	Duodenum
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Intracerebroventricular (ICV) leptin (L3772, Sigma) treatment was performed
TR:TREATMENT_SUMMARY             	three days after a cannula implantation. One hour after the start of the light
TR:TREATMENT_SUMMARY             	period, mice were food-deprived for two hours before treatment. At the time of
TR:TREATMENT_SUMMARY             	injection, mice were immobilized, and the cannula was opened to inject leptin (3
TR:TREATMENT_SUMMARY             	µg/mouse) or sterile saline for controls, using a 25 µL syringe (Gastight
TR:TREATMENT_SUMMARY             	Syringe, Hamilton). Animals were euthanized four hours after the ICV injection
TR:TREATMENT_SUMMARY             	for sample collection.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	50 µl of water and 700 µl acetone/acetonitrile/methanol (1:1:1, v/v/v),
SP:SAMPLEPREP_SUMMARY            	containing 2.5 µM Metabolomics Amino Acid Mix Standard (Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories), were added to each sample (34 mg ± 8.6 mg). After incubation and
SP:SAMPLEPREP_SUMMARY            	centrifugation, 600 µl of the supernatant were dried under vacuum. The leftover
SP:SAMPLEPREP_SUMMARY            	supernatants of all samples were pooled and used for quality control samples
SP:SAMPLEPREP_SUMMARY            	(QCs). Dried supernatants were reconstituted in 70 µl methanol/acetonitrile
SP:SAMPLEPREP_SUMMARY            	(1:1, v/v) for LC-MS/MS analysis.
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACT_STORAGE               	4℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Metabolites were separated on a SeQuant ZIC-HILIC column (150 × 2.1 mm, 5 μm;
CH:CHROMATOGRAPHY_SUMMARY        	Merck) using water with 5 mM ammonium acetate as eluent A and
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile/eluent A (95:5, v/v) as eluent B, both containing 0.1% formic acid.
CH:CHROMATOGRAPHY_SUMMARY        	The gradient elution was set as follows: isocratic step of 100% B for 3 min,
CH:CHROMATOGRAPHY_SUMMARY        	100% B to 60% B in 15 min, held for 5 min, returned to initial conditions in 5
CH:CHROMATOGRAPHY_SUMMARY        	min and held for 5 min. Flow rate was 0.5 mL/min.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME                   	Merck SeQuant ZIC-HILIC (150 x 2.1 mm, 5 µm)
CH:SOLVENT_A                     	100% water; 5mM ammonium acetate; 0.1% formic acid
CH:SOLVENT_B                     	5% water/95% acetonitrile; 5 mM ammonium acetate; 0.1% formic acid
CH:FLOW_GRADIENT                 	Isocratic step of 100% B for 3 min, 100% B to 60% B in 15 min, held for 5 min,
CH:FLOW_GRADIENT                 	returned to initial conditions in 5 min and held for 5 min
CH:FLOW_RATE                     	0.5 mL/min
CH:COLUMN_TEMPERATURE            	35°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	Data acquisition with data-dependent MS2 scans (top 10) was performed with
MS:MS_COMMENTS                   	polarity switching. Compound Discoverer 3.3 (ThermoFisher Scientific) was used
MS:MS_COMMENTS                   	for data processing. Metabolites were identified based on exact mass, retention
MS:MS_COMMENTS                   	time, fragmentation spectra and isotopic pattern. We used an in-house
MS:MS_COMMENTS                   	fragmentation library, a microbiome-specific library as well as the online
MS:MS_COMMENTS                   	library mzCloud. A QC-based normalization was performed. The area under the peak
MS:MS_COMMENTS                   	was additionally normalized to the appropriate internal standard and sample
MS:MS_COMMENTS                   	weight. QCs at 4 concentrations were used to ensure signal stability and
MS:MS_COMMENTS                   	linearity.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	relative concentration
MS_METABOLITE_DATA_START
Samples	Duo_01	Duo_02	Duo_04	Duo_07	Duo_09	Duo_11	Duo_14	Duo_17	Duo_21	Duo_23	Duo_24	Duo_03	Duo_05	Duo_06	Duo_08	Duo_10	Duo_12	Duo_15	Duo_16	Duo_18	Duo_19	Duo_20	Duo_22
Factors	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Leptin | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content	Treatment Group:Vehicle | Sample source:Intestinal content
1-Methylhistidine	1.209580129	0.835802502	1.237596441	1.217504725	0.766448133	1.119208753	1.320123058	1.090296415	0.827194675	1.874829828	1.649772765	0.823936283	1.006328905	1.004573114	0.539938089	1.014115773	1.030075974	0.652610869	1.118923119	1.162813116	1.096646843	1.177413216	1.372624699
3-(4-Hydroxyphenyl)lactate	0.809311134	1.383537853	1.173118557	0.84255061	1.106502747	1.007191814	1.109876517	0.938810695	0.862382657	0.66016559	1.170015427	0.601298379	1.23574397	1.369117062	0.858323062	2.518837587	1.130308277	0.910837928	0.783903293	0.777312602	0.687518653	0.600403422	0.526395765
3-Methylhistidine	1.448440564	0.932300597	1.020938561	1.193517018	0.82121785	1.246108832	1.229038596	1.025605792	0.596118572	1.320834501	1.212832127	0.726141078	1.166516753	0.986295868	0.414275989	1.389166062	0.898703101	0.681283721	0.856562599	1.093784847	1.291168655	0.931160083	1.564941244
3-Pyridylacetic acid	0.801179341	1.331764629	0.957737904	1.160248187	0.859390883	0.836390812	0.705279727	0.868626515	0.909325959	1.981016041	0.642222505	0.592098728	1.25192946	0.815831027	0.718982927	1.725483829	0.455276077	0.450122068	1.111876119	1.597554302	1.184227363	0.911996958	1.184621141
Acetylarginine	2.24445687	0.548007716	0.895863881	1.302913934	1.183599572	1.533582637	0.909360258	0.524521275	0.808255094	1.234222444	0.761493266	1.334662859	1.609828883	1.082260191	0.463659011	0.813972407	0.998302384	0.89198562	1.067209759	1.023106557	0.696857279	0.896264192	1.121890859
Acetylcarnitine	1.18370479	1.753471559	1.868326404	1.175341795	0.917457501	0.445168163	1.057622362	0.972502112	1.497074946	1.733159056	0.49444357	1.54798925	1.485171994	0.843995133	0.579227444	1.032518024	0.485129445	0.812056883	1.065939111	1.748666059	0.611076211	1.06689414	0.721336305
Acetylcholine	0.825984259	0.586132672	1.30594365	1.040819444	5.924244002	0.856444331	1.773365054	0.315121015	2.467371208	0.922434291	1.556921693	1.173374706	0.669748812	1.383212817	1.810069842	0.793556567	1.457007355	1.032618309	0.517943939	0.537213833	0.891443256	0.988132312	0.745678251
Alanine	1.109996777	0.95986564	0.869996533	0.932529007	0.718402493	0.837221198	0.814308338	1.019203654	0.697013211	1.18714872	1.072236227	0.856337279	1.107885015	0.671823455	0.556557549	0.847476781	0.963582783	0.89357485	1.303668269	1.163668951	1.356367768	1.115094281	1.163963019
Allantoin	0.850162299	2.329384808	1.087833205	1.194648748	0.805819196	0.992786595	0.978936764	1.235396747	1.240468795	1.580284514	1.242376407	0.721749289	1.383369829	1.411711431	0.895391297	2.165538552	0.812247772	0.517176473	1.286305702	1.108101308	0.372565675	0.844482134	0.481360538
Arginine	1.032238065	1.865150949	0.951170571	1.245187765	0.769776804	1.24345057	0.754312622	1.070002776	1.144501151	1.202891549	1.399898178	1.458397697	1.257331814	1.133476676	1.207266692	0.91415669	0.873358881	0.670219585	1.827986158	0.648878993	0.59024916	0.938237679	0.480439975
Ascorbic acid	1.069269341	1.004687817	1.062329641	1.081271292	0.998653133	0.993152418	1.007181521	0.988766272	0.781244455	1.177833969	1.268062809	0.902126299	1.106854111	0.855965863	0.692470612	1.117257411	1.079593127	0.902503398	1.159855273	1.129333916	1.122037803	0.888657467	1.043344721
Asparagine	0.987196895	1.999244087	0.975128818	1.957559857	1.389065063	1.772906835	1.769902602	1.1491634	1.353158478	2.458425723	2.556198712	0.872755862	1.375573256	1.11723759	0.866481663	1.23905089	1.231401882	0.860254495	1.175213501	1.077150095	0.671506511	1.04912067	0.464253586
Aspartate	1.060183133	1.319152877	1.512334119	1.421093406	2.056220893	1.642002529	1.634681703	0.508765021	1.724056461	1.79259912	2.436125959	0.757756367	1.29123015	0.487198855	0.224738456	0.416015293	1.379380204	0.664452172	1.329866013	1.2401091	1.007388211	1.758974906	1.442890272
Asymmetric dimethylarginine	1.430192519	1.035513695	1.05678571	0.983047455	0.674539254	1.15706943	0.773888615	1.042994148	0.819601229	1.191607663	1.045271182	0.759425599	1.194809284	0.906063606	0.819403236	1.330862934	1.078788973	0.603373509	1.027699376	0.995165966	1.275412842	1.052123688	0.956870987
Betaine	1.101631379	0.896173095	0.771531792	0.854873242	0.595090648	0.77403583	0.712350098	0.659769803	0.526664711	1.016161988	0.9458497	0.654751668	0.991629561	1.22819866	0.735624494	1.84956377	0.761377245	0.781962959	0.843611291	1.231956213	1.137287026	0.821371017	0.962666097
C6 sugar alcohol	0.173439846	1.306915392	0.252691344	0.591558288	0.35671324	0.218871851	0.537879943	0.281180046	0.335036201	0.245096972	0.278776135	0.220738848	1.237683968	2.568258449	1.40228129	4.474119058	0.335120747	0.134519668	0.18130529	0.305495461	0.328396246	0.55305387	0.259027106
Cadaverine	0.114640571	1.479084792	0.687893426	0.149997009	3.249592344	0.169639474	0.358103574	0.059284532	0.484879617	0.188924804	0.68301138	0.331064827	0.516428988	3.064331753	3.48235556	2.16998173	0.298565475	0.336421863	0.475322665	0.555899629	0.349635885	0.249995015	0.16999661
Carnosine	0.880340169	1.697853718	1.242888429	1.272598052	0.610912438	1.446166021	1.089817242	1.575076776	0.904835345	2.459565873	2.661159309	0.9468264	1.365367	1.148807115	0.545057639	0.901938504	0.640014539	1.193383841	0.948851023	1.168489601	1.172888744	1.193131605	0.77524399
Citrulline	1.369661082	1.102184456	0.794801381	0.985823066	1.021671803	1.038862735	1.305343696	0.68621099	1.038492108	1.44821199	1.758936204	0.933614835	1.3849933	0.954654966	0.831698946	0.909530829	1.475981815	0.766302811	1.293216199	0.886197458	0.762650379	0.972161671	0.828996791
Creatine	1.110283091	1.158283075	0.999508824	0.986162061	0.827350349	0.932632162	0.889830113	0.971871874	0.702494123	1.222108479	1.131403535	0.876574894	1.110683038	0.777440328	0.612598421	1.011693011	0.923012543	0.728932554	1.236792485	1.191323905	1.192237641	1.081311269	1.257399909
Cytidinediphosphocholine	0.916950539	0.719284208	1.008481112	1.030421162	0.734070789	0.869652843	1.000186961	0.727346884	0.314983001	1.002980241	1.052317811	0.435393424	1.2192013	0.389180768	0.195280357	0.824104564	2.208152818	1.032446569	0.942743313	1.097979601	1.269510397	0.801911895	1.584094994
Deoxycarnitine	1.88999908	0.196104999	0.853504695	0.775615609	0.478636132	0.745622895	0.618838606	0.668383165	0.755911964	1.020226921	0.588372164	0.809746768	1.089476995	0.950402607	0.582118152	1.126375688	0.751859372	0.828404523	1.199140659	1.526645639	1.302962673	0.911853455	0.92101347
Ergothioneine	0.920440969	1.264816543	1.25636638	1.060956646	0.901842446	0.862990235	0.812300294	1.02181423	0.850519128	0.934464619	1.02999736	0.791226749	1.093158408	0.814644006	0.897934052	1.060774578	0.833031772	1.024278218	0.922206477	1.33551631	1.068990811	0.815499174	1.342739445
Fumarate	0.891256116	0.618227011	0.637676335	1.083722785	0.531632446	1.025661255	0.778861003	1.061314153	0.548355996	1.35384852	1.350213276	0.441900929	1.104899663	0.441990013	0.296064241	0.594415221	1.430852811	0.667329231	0.582498412	1.184299633	2.062830031	1.258494844	1.934424972
Glutamine	0.960028946	1.496934848	1.204356326	1.675226758	1.020623831	1.711265981	1.661601527	1.294514668	1.683656105	1.700451757	1.598782754	0.78537125	1.130250464	1.824323237	1.150143621	1.315603537	0.715584096	0.769373083	0.814690007	0.797966927	0.905109585	1.120307905	0.671276287
Glutamyl-glutamine	1.034164596	2.150054701	3.152659339	1.906622447	1.380699231	2.428551763	3.149442484	1.820169465	1.327034262	2.916426972	3.567889047	0.501003456	1.071712686	0.554896648	0.378197837	0.801159952	1.017564102	0.988601537	0.556760467	1.876056889	2.015702093	1.051400853	1.18694348
Glycerolphosphate	0.457509826	0.713326613	0.561281533	0.858330225	0.473955273	0.519436159	1.178440889	0.265459626	0.350069661	1.331686977	0.564300067	0.362996739	2.843833987	1.200188525	0.285680911	2.011476584	1.381665769	0.99371586	0.378479275	0.642406144	0.427107277	0.913887739	0.55856119
Glycerophosphocholine	1.137044262	0.895602919	0.843010865	1.023737403	0.78374154	0.961198806	0.967115895	0.864106985	0.85789578	1.093267752	1.233511163	0.858587116	1.109824326	0.930439127	0.71522119	0.77121357	0.978358222	0.919859031	1.225904659	1.163613343	1.062477371	0.954726558	1.309775487
Glycine	1.211897859	2.02944728	0.962208216	1.480087904	1.472382084	1.356578541	1.447089318	0.874776145	1.439500666	2.056692253	1.972357924	0.857311888	0.760766504	0.649246893	0.518106918	0.640619032	1.233398238	0.899005993	1.078386389	1.476620624	1.069023935	1.784862641	1.032650944
Guanosine	1.15778861	1.467159159	1.106707988	1.245525572	0.955480128	1.009154711	0.912449212	0.895193636	0.774082701	1.211699374	1.899677953	0.904446109	0.901066797	0.621899763	0.537801883	0.669446017	1.262485418	1.043211624	1.331913916	1.213877932	1.346244705	0.969404434	1.198201402
Hexanoylcarnitine	0.677169681	0.018830668	0.929418725	0.897331797	0.495890423	0.365754093	0.40957406	0.663955029	0.83176023	1.015218329	0.316397558	0.816291569	0.915395719	1.006203662	0.800020889	1.032620294	0.704766911	0.631639174	1.104549797	1.613654872	0.917384158	1.728463288	0.729009667
Histamine	0.805595658	1.131080374	0.318189793	0.375175607	0.839549754	0.531943097	0.332541561	0.196541886	1.097837745	0.369365988	0.438221236	0.700033749	1.065606589	2.90190204	1.267336998	3.292970669	0.540564551	0.515129085	0.658740014	0.301705836	0.194497081	0.369925157	0.191588232
Histidine	1.084066175	1.331732157	0.945428873	1.779975998	1.16056787	1.681733778	1.655465512	1.456824957	1.196480032	2.321582047	2.427096133	0.752527214	1.107255747	1.018537334	0.969301208	0.98868883	0.845317134	0.837700848	0.941463057	1.161039849	1.20149802	1.353350354	0.823320405
Hydroxy(iso)butyric acid	1.141379203	5.527910623	1.887670891	1.95748188	3.5655677	2.385798307	1.990590235	2.754153777	2.76533039	2.410437479	2.75036111	1.188925652	1.316933829	0.796980678	0.74551708	1.194049517	0.735806078	0.556390193	0.296249989	1.397994873	1.618651107	0.918713009	1.233787995
Hydroxyproline	2.43428758	0.932463333	1.290487595	1.086848802	0.462202176	0.742497298	0.743295449	2.473936376	1.071771085	2.405525203	1.006679399	1.020366754	0.912821068	0.916580728	0.620889437	0.648559467	0.801791504	1.187173632	1.346514639	1.343927276	0.660775836	1.826818475	0.713781184
Hypotaurine	4.79123437	1.193106747	1.218095555	1.121764002	1.221103996	0.973948047	1.426645317	1.125412293	0.411483056	1.335346292	1.047405406	0.938251768	1.679164445	0.379137877	0.524052929	0.889606385	0.414645315	0.345281941	0.490826056	1.176453003	2.172570321	1.708135916	1.281874045
Hypoxanthine	1.100793485	0.81878075	1.179426724	1.239044812	0.905728207	1.47703839	1.199088872	1.972914388	0.742772329	1.64363165	2.178609558	0.530283804	0.793113319	0.306834306	0.400656438	0.581431308	1.189699209	0.786332649	1.254412326	1.430487116	2.067406658	0.960248752	1.699094115
Indoxyl sulfate	0.684405453	0.367597307	0.349789454	0.341853061	0.565916544	0.554915138	0.553915689	0.909706471	0.220677505	0.730098014	0.841749847	0.403799863	1.451809459	1.086735871	0.696984407	3.496662926	0.723678941	0.799350088	0.145996283	1.196269632	1.147622479	0.326057491	0.52503256
Inosine	1.228455461	1.163743513	1.274721238	1.144707806	0.909828951	1.324392194	1.183634293	1.567533111	0.751457895	1.491381415	1.907604203	0.765989566	0.92838899	0.55121907	0.387135707	0.552325616	1.172282425	0.895286711	1.438206178	1.46047065	1.095624857	1.143399449	1.609670783
Isoleucine	0.818084623	1.343109999	1.035405896	1.501004652	0.910314364	1.274145033	1.145212349	1.713016463	1.102512327	1.803784208	2.315948085	0.837758838	1.15562727	1.143704666	0.841903288	0.948137172	0.880366106	1.011283905	1.036953349	1.160040222	1.197533952	1.069980573	0.71671066
Kynurenic acid	0.794579115	0.799843162	1.249936993	1.124625441	2.67462407	1.393236329	0.965290311	1.118659339	0.424772999	1.606284276	2.656042979	0.556109846	1.242430496	0.804970926	0.798739144	1.453739821	0.999002782	1.904326468	0.640465358	0.91937032	1.058753283	0.947722384	0.674369173
L-Tyrosinemethylester	1.427486767	0.737743377	0.566358696	1.765953659	0.914730628	1.015851746	0.765988086	0.716215007	1.308652422	1.939516133	0.968473986	1.270211795	1.337669435	1.832526017	1.122281183	1.107199352	0.450767012	0.651161961	1.29622728	0.726777685	0.746248829	0.977152278	0.481777174
Lactate	0.602820515	0.694552695	0.719036514	0.845806082	0.440458397	0.845856829	0.924429887	0.967862878	0.585266948	0.832013491	1.068816387	0.78601124	1.291092126	1.208882865	0.678380601	1.663403518	1.231699656	0.587355475	0.399068988	1.140158203	1.07158402	0.695954648	1.24640866
Lauroylcarnitine	1.030020461	2.5693971	1.297957365	1.846652576	0.610638976	0.507797847	0.71358194	1.125927474	1.380431383	1.780018418	0.549585581	0.69109139	0.833508198	0.70622058	0.806760457	0.712771468	0.526208583	0.587606562	1.8320975	1.616473419	1.11447802	1.6608191	0.911964723
Leucine	0.78398645	1.407282282	1.008783953	1.377193484	0.867069555	1.698273546	1.214896699	1.692473476	0.977835935	1.738277114	2.650982175	0.833523444	1.157154047	1.334320719	0.858546234	0.978420734	0.82011471	1.044631902	0.99766673	1.033859895	1.204955145	0.942984558	0.793821883
Lysine	0.792630678	2.141955805	0.672269636	1.173199594	0.884780785	1.07826657	0.858862243	0.896653441	1.960145671	1.484217633	1.376707314	1.980392941	1.232075876	1.168126131	1.51085545	0.970774012	0.734171995	0.837937503	1.343888517	0.628406704	0.459192509	0.906420196	0.227758165
Malonate	0.233970677	0.52056295	0.250633295	0.164656339	0.347453537	0.279321466	0.310343867	0.269038736	0.267100471	0.170035972	0.368536909	0.170279956	1.224614767	2.006888302	1.97833723	5.345505413	0.644175473	0.051962231	0.069606865	0.147930388	0.093766491	0.177527082	0.089405803
Methionine	0.923470628	1.116363518	0.854923725	1.190766191	0.863736422	1.130971148	1.029840294	1.420437655	0.91519618	1.912283075	2.306630987	0.946544496	0.727070189	1.034270358	0.866608798	1.603301805	0.705563977	0.660852257	0.905052642	1.117506007	1.349437701	1.030073329	1.053718441
Methylhistamine	1.097021054	1.162768299	0.894396641	1.152478423	0.696093987	1.187067999	0.964733214	0.688048478	0.932293844	1.166209272	1.008090591	0.957452984	0.902611464	1.026492942	0.731217825	1.679267275	0.985324079	0.826929348	0.928081744	1.087130339	0.976937017	1.020808478	0.877746505
N-Acetylglutamic acid	0.834343897	1.125547401	0.766223244	1.247927142	0.978120821	1.311910518	1.108219977	1.832524695	1.045815743	1.08136894	1.410957594	0.853428632	1.038668345	0.603710421	0.502253372	0.692665618	1.83165823	0.479511479	1.02327265	1.181235594	1.440691222	0.96632602	1.38657842
N-Acetylglutamine	0.946996811	1.82952781	1.434059307	2.1459497	1.24664584	2.11330843	1.961155817	2.466211058	1.445108678	1.871835894	1.721707459	0.589331778	1.088559673	0.914945736	0.776894978	1.780813948	1.427019975	0.745484683	0.802639593	1.211462122	0.976005822	0.940278289	0.746563404
N-Acetylglycine	1.093916773	4.358033815	2.805516199	2.343496733	2.576157479	2.567008099	1.897510691	2.832522534	2.146669668	2.428886974	2.614087546	1.144191959	0.939794744	0.824010478	0.740931575	1.255468559	0.70456646	0.429167365	2.039431961	0.964916473	1.0759805	0.793772711	1.087767216
N-Acetylserine	0.968325928	2.557466351	2.414942506	1.93413853	1.885977784	1.816860566	2.090741215	1.832581552	1.661034707	2.599936628	3.880897401	0.881182697	1.022086252	0.856885961	0.638362736	1.111292227	1.027535503	0.40921901	1.038772642	1.106088192	1.344491739	1.23143335	1.332649691
N-alpha-acetyllysine	2.102169581	1.235727998	1.222615571	1.336351835	1.326378879	1.861144354	0.91224605	0.759183134	1.836238538	1.677795824	2.141352724	1.050970958	1.139137015	0.434085829	0.902347062	0.759169846	0.746453396	0.443541446	1.393564344	1.501908852	1.696974144	0.640527273	1.291319834
N1-Acetylspermidine	1.454970813	1.613343322	0.742621645	0.794588632	0.86525507	0.766516326	0.71221789	0.775066488	1.654473615	0.904367804	1.172988985	2.170604329	0.857443379	0.811795636	1.070452544	0.394323723	0.676928519	0.621038174	2.027850658	0.754533693	0.910203646	0.870752424	0.834073274
N8-Acetylspermidine	1.667107698	1.194404355	0.695406885	0.906701617	1.030375537	0.783346757	0.601580971	0.799454527	1.576510707	1.006285358	1.060584604	1.382485036	1.099723683	1.018795038	1.174494386	0.634799377	0.968731266	0.682159608	1.591005488	0.92899754	0.960943388	0.846042528	0.711822662
Nicotinamide	0.894301915	1.078951348	0.957113697	1.508161986	1.032535465	1.086317253	1.302355376	1.168166487	0.463894138	1.298617374	1.20038132	0.596491803	0.960779249	0.781785706	0.540839021	1.234445131	1.058605304	0.737168291	0.870569223	1.059236954	1.650148836	0.946988062	1.56294242
Nicotinamide 1-oxide	0.492677457	1.352747192	1.024284892	1.227384336	1.134505121	1.052337817	1.361203277	1.211070064	0.885341387	1.286435293	1.812110087	0.972683515	0.654922684	0.407651207	0.601470171	1.492857121	1.424964969	0.650054641	0.843333147	1.309269009	1.405678175	1.071264306	1.165851056
Ornithine	0.838003155	1.526954386	0.589260133	1.351147374	1.134223773	1.06249351	1.14315461	0.803624458	1.487929263	1.524916417	1.377975151	1.935953483	1.107754409	1.200348482	1.561373147	1.508594914	0.651872914	0.583004684	1.02174637	0.645578122	0.426754016	0.983925556	0.373093902
Pantothenic acid	1.129929088	1.867695415	1.475084016	1.268980072	1.698983932	1.834826441	1.063077312	1.334397157	1.580874368	1.631592778	1.680179671	0.879722662	1.360521613	0.958890627	0.549036858	1.457567543	0.661908043	0.422524419	1.255513924	1.26137899	1.400812558	0.778894461	1.0132283
Phenylalanine	0.603070816	0.733313987	0.685278368	1.356705545	0.561222805	0.693457374	0.739905958	1.360954383	0.642938156	2.026738781	1.299804614	0.889148372	1.235420069	1.412620558	0.649518516	1.019668943	0.630541358	0.921187557	1.034779666	1.088369341	1.266298415	1.228582502	0.623864703
Phosphatidylcholine (32:0)	2.804215476	3.249130452	1.695292702	1.797579625	0.294439699	1.554710987	2.41302826	1.251450731	1.134785806	1.694057343	2.463044599	0.439064225	1.838909031	1.086888085	0.523733419	0.33267102	1.04836279	1.185135538	0.907834524	1.409605412	0.878632215	0.968139953	1.381023788
Phosphocholine	0.940771793	1.016324528	1.026047238	0.875355417	0.913327818	0.831993664	0.880615985	0.80290545	0.631440773	1.393379819	0.849497657	0.567916603	1.20452146	0.679258454	0.601944974	0.999291187	1.136551318	0.709314811	0.835378718	1.375663516	1.52402189	1.069420596	1.296716473
Proline	0.8057261	1.875354153	0.959712816	2.110023593	1.389711374	1.954914826	2.256610837	1.967650091	1.065894787	2.132066563	3.420565672	0.467333499	0.970393629	1.521359472	0.894994989	1.023672535	0.909309374	0.729527431	0.731687928	1.164842601	1.369547078	1.403578091	0.813753372
Propionylcarnitine	1.764884061	0.003265399	1.395069843	1.440126292	1.021971662	0.82499425	1.221240504	0.783470968	1.274670663	1.55754342	1.029563525	1.20217497	0.923776896	1.042109143	0.808104122	0.94761754	0.941880027	0.605845239	0.6831834	1.171026664	1.644745356	1.388084797	0.641451847
Putrescine	1.188780105	1.66647096	0.66371065	0.775204505	1.00586665	0.810112938	0.031281729	0.620178356	1.865111409	1.059644981	1.032935365	2.191568949	1.060939342	1.717247575	0.056983799	1.165229245	0.869525038	0.82218258	1.617529996	0.895242959	0.948662404	0.085262965	0.569625148
Pyridoxamine	3.690351857	1.070051315	0.656086943	0.836661197	1.130451891	1.326060852	0.303435028	0.952063886	3.567874608	0.862169183	0.933693573	1.347603329	1.198487346	0.861584996	0.600085969	1.155226003	0.806359567	0.501544985	2.590724694	0.799238076	0.920134705	0.592513394	0.626496935
Pyridoxic acid	1.429097739	2.272861142	1.543893797	1.817764329	1.286362972	1.31095367	1.127007458	1.554847494	1.938945269	1.970170885	2.880463692	0.600603186	0.725952776	0.886649125	1.067844221	1.301282606	0.97392441	0.875331163	1.474292709	1.418536229	1.150364841	1.052419439	0.472799295
Pyruvate	0.085487212	3.837954005	0.810892014	0.605996309	0.140108107	0.430378028	1.525622761	0.697381584	0.268123067	2.233351082	0.350091052	0.144410317	1.951082633	1.078441508	1.422708906	2.841343844	0.700442791	1.361440127	0.172921339	1.394508826	0.229960373	0.419548196	0.283191141
Riboflavin	0.561145609	2.362901983	1.862522472	2.325722273	2.062368605	1.575354674	1.633095171	2.071838313	1.910472851	2.321854612	2.192639242	0.778371339	0.948587745	0.756508394	1.391080061	0.847241213	0.731738335	0.949028523	1.283451167	1.527841482	1.246301378	0.957025268	0.582825096
Serine	0.867909186	1.159371876	0.898752075	1.750274876	1.080261017	1.357684414	1.794354043	1.533020328	0.896542062	1.4985765	2.198026204	0.651421364	0.914786039	0.832014908	0.561263787	0.990546014	0.935499106	0.588976923	0.836994546	0.937688761	1.313906635	1.320963746	2.11593817
Stachydrine	0.585553411	0.899110908	0.445703905	0.422733463	0.31289054	0.475744789	0.510630125	0.549737772	0.317428396	0.923136771	0.735637111	0.419099536	1.137238602	1.46530559	1.11034318	3.399970381	0.809237157	0.525673369	0.32363965	0.743696569	0.803169466	0.544635707	0.717990792
Succinate	0.91526201	0.85719619	0.666459179	1.082413902	0.753188603	0.895080519	0.912345893	0.639393492	0.92147071	1.107568497	1.020727353	0.803202338	1.432359145	1.188764216	0.715142838	1.049393955	1.167213972	0.92476808	0.884654891	0.900351208	1.103321916	0.894773763	0.936053678
Taurine	1.673789774	1.339794468	1.007189725	1.066485307	1.028326871	1.116072404	0.756790242	0.979869143	1.203862558	1.158365654	1.103323741	1.198347145	1.207505413	0.938781318	0.766203231	0.772778283	0.914038517	1.037719614	1.385092143	1.121783671	0.876109736	0.910116223	0.871524705
Thiamine	0.840725678	0.552307104	0.365798613	0.477950554	0.48535727	0.700878833	0.419404305	0.707217507	0.646079417	0.592071858	0.815436838	0.44040006	0.824842343	1.400677038	0.432021736	3.532034471	0.460294624	0.353601131	0.746089183	0.889915969	1.704110598	0.435263088	0.780749759
Threonine	3.528646661	1.13849305	0.972909626	1.6323001	1.877137092	1.689847539	1.61353649	1.558630876	1.035679862	2.027214368	2.576887735	0.864823716	1.535340184	0.882010811	0.754394357	0.882193941	0.832623855	1.228736166	0.962532909	1.266083573	1.137836719	1.206656749	0.446767019
Trigonelline	0.119511282	0.781569389	0.255664279	0.277441229	0.129606226	0.209726914	0.268740601	0.399688122	0.289039261	0.415237534	0.412456446	0.280559302	0.924891702	1.381724083	1.134375642	2.669671329	1.013313966	1.000573333	0.357163065	1.135569968	1.086305164	0.503803907	0.512048538
Trimethyllysine	1.00475871	2.024539545	1.262343184	1.829558989	0.767554939	0.950787358	0.927208943	1.107042483	1.179606669	2.148957244	1.480811909	0.535753611	0.87795998	1.362082757	1.014784077	1.553815029	0.816110436	0.322172679	0.857618952	1.426790265	1.313706634	1.138762562	0.780443019
Tyrosine	1.384375597	1.558674715	1.257682995	1.282855336	0.922453643	1.65514987	1.491847167	1.623277724	0.977627179	2.196951098	2.448630855	1.48480576	1.043389886	0.557688301	0.652737926	0.565588774	0.652985717	0.743956147	1.330647261	1.277773335	1.369712701	1.256937641	1.063776551
Uracil	1.064140532	0.847984867	0.680321786	0.859326621	0.730473057	1.03109231	1.016900633	1.877440436	0.643191147	1.17873702	1.637460503	0.596419578	0.823929287	0.850884388	0.420398976	1.004930342	0.96958919	0.585558005	1.022471875	1.373054541	2.389258165	0.646792066	1.316713586
Urea	1.170792319	1.037940385	1.006331488	1.134897788	1.062698532	1.24736401	1.190719373	1.219375074	0.951491242	1.196888076	2.005244761	1.006872218	1.135029148	0.762726517	0.894907712	1.300767086	1.056998531	0.842157289	1.02590026	1.021950092	1.024201647	1.036813212	0.891676288
Ureidopropionic acid	0.928202489	2.139363125	0.991681542	1.033092921	0.822703833	0.994071383	0.852941599	2.36040068	1.650877437	1.098406348	1.812983368	0.352530355	1.191269955	0.742289716	0.704850894	2.274932785	1.319750743	0.472111548	1.584496738	1.241023644	1.030064536	0.59194925	0.494729838
Uridine	1.347249654	1.394065594	1.029367883	1.555457694	1.068271021	1.53031067	1.11277776	2.128524214	0.893879107	1.433696333	1.731666649	0.833223223	0.866537416	0.901059335	0.584299627	0.928313706	0.861303505	0.620215511	1.141988305	1.174599846	1.753494152	0.879935705	1.455029668
Uridinediphospho-N-acetylhexosamine	1.242637703	0.608478126	1.131944773	0.745822705	0.895981287	0.897654466	1.113913903	0.433197191	0.507080179	0.677839009	1.002694764	0.51890343	1.258855619	0.643380562	0.250360227	1.005136701	1.568619874	1.072158422	1.110826538	1.069634264	1.022000045	0.873975075	1.606149242
Uridinemonophosphate	1.372428516	0.822314015	1.265512253	0.839382083	1.184034465	0.920587926	1.561804339	0.540020235	0.726727299	0.988237951	1.272799484	1.000406383	1.31850485	0.615058895	0.654288258	0.967625366	1.79346546	1.060211457	0.751363763	0.831975012	0.739803753	0.863373252	1.403923551
Valine	1.063167559	1.276276187	0.996316929	1.324490328	1.030854001	1.575136638	1.258037832	1.555634183	1.014218333	1.987942256	2.004196725	0.851965333	1.061009994	0.994593261	0.719941791	1.028570617	0.841423524	0.745329099	1.112600794	1.280194737	1.351518498	1.058580163	0.954272189
Xanthine	1.164287976	1.051496997	0.900114838	0.969846015	0.763193914	1.192076211	0.914746491	1.464084526	0.695309524	1.320120146	1.540619408	0.684588788	0.92602684	0.705980218	0.429053989	0.739703413	1.215230269	0.822194106	1.554210361	1.296561047	1.421884746	0.918187175	1.286379049
Xanthurenic Acid	0.284052951	0.824899371	1.610328034	1.41912883	1.105465191	1.100650026	0.831141406	1.724658613	1.247091447	2.300370777	1.300926909	0.511937335	0.963230601	0.485542325	0.630879836	1.39537179	1.270828998	1.16547726	1.312730257	1.794139531	1.067481212	0.856855693	0.545525161
N-Acetylhexosamine	0.657759315	0.729715913	0.743885088	1.239354052	1.007722325	1.304610334	0.831754341	1.436272998	0.720070418	1.016067677	1.340272254	0.532984351	0.754888433	0.54362515	0.681029486	0.579792869	0.984784827	0.588663709	1.875689194	1.321497248	1.818681178	0.713546623	1.604816931
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Formula	Calc. MW	m/z	RT [min]
1-Methylhistidine	C7 H11 N3 O2	169.08506	170.09234	15.958
3-(4-Hydroxyphenyl)lactate	C9 H10 O4	182.05891	181.05163	2.268
3-Methylhistidine	C7 H11 N3 O2	169.08506	170.09234	16.659
3-Pyridylacetic acid	C7 H7 N O2	137.04764	138.05491	10.49
Acetylarginine	C8 H16 N4 O3	216.12213	217.12941	11.117
Acetylcarnitine	C9 H17 N O4	203.11561	204.12289	8.589
Acetylcholine	C7 H16 N O2	145.11027	146.11754	5.633
Alanine	C3 H7 N O2	89.04831	88.04103	11.276
Allantoin	C4 H6 N4 O3	158.04505	157.03777	8.457
Arginine	C6 H14 N4 O2	174.11179	175.11899	16.514
Ascorbic acid	C6 H8 O6	176.03307	175.02579	7.806
Asparagine	C4 H8 N2 O3	132.05473	131.04745	12.025
Aspartate	C4 H7 N O4	133.03877	132.0315	12.102
Asymmetric dimethylarginine	C8 H18 N4 O2	202.14293	203.1502	14.952
Betaine	C5 H11 N O2	117.0789	118.08618	10.042
C6 sugar alcohol	C6 H14 O6	182.07997	181.07271	8.905
Cadaverine	C5 H14 N2	102.1157	103.12298	20.134
Carnosine	C9 H14 N4 O3	226.10647	227.11373	16.79
Citrulline	C6 H13 N3 O3	175.09586	176.10299	12.589
Creatine	C4 H9 N3 O2	131.06947	132.07675	11.279
Cytidinediphosphocholine	C14 H26 N4 O11 P2	488.10709	489.11436	16.512
Deoxycarnitine	C7 H15 N O2	145.1102	146.11747	8.738
Ergothioneine	C9 H15 N3 O2 S	229.08835	230.09564	11.785
Fumarate	C4 H4 O4	116.01227	115.00499	2.397
Glutamine	C5 H10 N2 O3	146.07032	145.06304	11.843
Glutamyl-glutamine	C10 H17 N3 O6	275.11149	276.11877	12.835
Glycerolphosphate	C3 H9 O6 P	172.01476	171.00748	12.07
Glycerophosphocholine	C8 H20 N O6 P	257.10275	258.11003	13.469
Glycine	C2 H5 N O2	75.03209	76.03937	11.928
Guanosine	C10 H13 N5 O5	283.09131	284.09856	8.904
Hexanoylcarnitine	C13 H25 N O4	259.17809	260.18537	6.508
Histamine	C5 H9 N3	111.07969	112.08696	20.027
Histidine	C6 H9 N3 O2	155.06951	156.07679	16.156
Hydroxy(iso)butyric acid	C4 H8 O3	104.04842	103.04114	1.373
Hydroxyproline	C5 H9 N O3	131.05833	132.06561	11.053
Hypotaurine	C2 H7 N O2 S	109.0198	110.02708	11.433
Hypoxanthine	C5 H4 N4 O	136.03848	137.04576	4.561
Indoxyl sulfate	C8 H7 N O4 S	213.01019	212.00291	4.322
Inosine	C10 H12 N4 O5	268.08059	267.07344	7.375
Isoleucine	C6 H13 N O2	131.09461	132.10188	8.752
Kynurenic acid	C10 H7 N O3	189.04246	190.04974	5.841
L-Tyrosinemethylester	C10 H13 N O3	195.08946	196.09674	7.865
Lactate	C3 H6 O3	90.0323	89.02503	1.517
Lauroylcarnitine	C19 H37 N O4	343.27187	344.27915	5.482
Leucine	C6 H13 N O2	131.09457	132.10184	8.547
Lysine	C6 H14 N2 O2	146.10552	147.1128	16.95
Malonate	C3 H4 O4	104.012	103.00473	3.341
Methionine	C5 H11 N O2 S	149.05231	148.04503	9.147
Methylhistamine	C6 H11 N3	108.06874	126.10256	19.209
N-Acetylglutamic acid	C7 H11 N O5	189.06357	190.07085	3.506
N-Acetylglutamine	C7 H12 N2 O4	188.07984	189.0869	4.838
N-Acetylglycine	C4 H7 N O3	117.04391	116.03663	2.11
N-Acetylserine	C5 H9 N O4	147.05437	146.04709	3.539
N-alpha-acetyllysine	C8 H16 N2 O3	188.1162	189.1233	11.42
N1-Acetylspermidine	C9 H21 N3 O	187.16841	188.17569	19.475
N8-Acetylspermidine	C9 H21 N3 O	187.1684	188.17567	20.103
Nicotinamide	C6 H6 N2 O	122.04791	123.05519	1.531
Nicotinamide 1-oxide	C6 H6 N2 O2	138.04288	139.05015	3.523
Ornithine	C5 H12 N2 O2	132.08986	133.09714	17.326
Pantothenic acid	C9 H17 N O5	219.11096	218.10393	1.712
Phenylalanine	C9 H11 N O2	165.07999	164.07272	8.318
Phosphatidylcholine (32:0)	C40 H80 N O8 P	733.5612	734.56847	8.409
Phosphocholine	C5 H14 N O4 P	183.06608	184.07336	14.623
Proline	C5 H9 N O2	115.0634	116.07068	10.188
Propionylcarnitine	C10 H19 N O4	217.13129	218.13857	7.397
Putrescine	C4H12N2	88.10003	89.10731	21.792
Pyridoxamine	C8 H12 N2 O2	168.08983	169.0971	13.002
Pyridoxic acid	C8 H9 N O4	183.05397	182.04671	2.81
Pyruvate	C3 H4 O3	88.01665	87.00938	2.6
Riboflavin	C17 H20 N4 O6	376.13792	377.14519	4.994
Serine	C3 H7 N O3	105.04264	106.04992	12.047
Stachydrine	C7 H13 N O2	143.09453	144.1018	10.066
Succinate	C4 H6 O4	118.02796	117.02069	1.917
Taurine	C2 H7 N O3 S	125.01468	126.02197	10.962
Thiamine	C12 H16 N4 O S	264.10427	265.11154	11.548
Threonine	C4 H9 N O3	119.05825	120.06552	11.178
Trigonelline	C7 H7 N O2	137.04758	138.05486	10.076
Trimethyllysine	C9 H20 N2 O2	188.15244	189.15971	17.386
Tyrosine	C9 H11 N O3	181.07488	180.06761	9.915
Uracil	C4H4N2O2	112.02726	113.03453	1.917
Urea	C H4 N2 O	60.0326	61.03987	3.325
Ureidopropionic acid	C4 H8 N2 O3	132.05344	133.06072	3.715
Uridine	C9 H12 N2 O6	244.06961	243.06235	5.087
Uridinediphospho-N-acetylhexosamine	C17 H27 N3 O17 P2	607.08127	608.08842	13.681
Uridinemonophosphate	C9 H13 N2 O9 P	324.03581	325.04285	11.832
Valine	C5 H11 N O2	100.05239	118.08621	9.608
Xanthine	C5 H4 N4 O2	152.03458	151.02731	5.147
Xanthurenic Acid	C10 H7 N O4	205.03757	206.04464	7.929
N-Acetylhexosamine	C8 H15 N O6	221.08979	222.09705	7.492
METABOLITES_END
#END