#METABOLOMICS WORKBENCH Lxu_20240904_101952 DATATRACK_ID:5166 STUDY_ID:ST003461 ANALYSIS_ID:AN005687 PROJECT_ID:PR002122
VERSION             	1
CREATED_ON             	September 4, 2024, 7:42 pm
#PROJECT
PR:PROJECT_TITLE                 	Early Metabolic Shifts in the Sepsis: Insights from Presymptomatic Patients and
PR:PROJECT_TITLE                 	In Vivo Models.
PR:PROJECT_SUMMARY               	Metabolomics of human serum to support understanding of early metabolic shift in
PR:PROJECT_SUMMARY               	presymptomatic sepsis patients and further confirmed in in vivo model.
PR:INSTITUTE                     	Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll
PR:INSTITUTE                     	Institute
PR:DEPARTMENT                    	Microbiome Dynamics
PR:LAST_NAME                     	XU
PR:FIRST_NAME                    	LINLIN
PR:ADDRESS                       	Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany
PR:EMAIL                         	Lin-Lin.Xu@hki-jena.de
PR:PHONE                         	+4936415321265
#STUDY
ST:STUDY_TITLE                   	Metabolomics of mice spleen to support understanding of early metabolic shift in
ST:STUDY_TITLE                   	presymptomatic sepsis patients. (Part7 mice spleen metabolite)
ST:STUDY_SUMMARY                 	Sepsis, a life-threatening organ dysfunction caused by a dysregulated response
ST:STUDY_SUMMARY                 	to infection, is a critical medical condition with significant global impact,
ST:STUDY_SUMMARY                 	responsible for 48.9 million cases and 11 million deaths annually. Metabolic
ST:STUDY_SUMMARY                 	dysregulation in sepsis is a critical determinant of disease outcome, yet most
ST:STUDY_SUMMARY                 	studies focus on patients after severe illness onset, comparing septic versus
ST:STUDY_SUMMARY                 	non-septic groups or survivors versus non-survivors. To truly understand this
ST:STUDY_SUMMARY                 	complex disease, it is essential to investigate early metabolic shifts,
ST:STUDY_SUMMARY                 	capturing the transition from simple infection to sepsis. Our untargeted
ST:STUDY_SUMMARY                 	metabolome analysis of spleen tissues from mice model revealed early septic
ST:STUDY_SUMMARY                 	biomarkers in spleen.
ST:INSTITUTE                     	Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll
ST:INSTITUTE                     	Institute
ST:DEPARTMENT                    	Microbiome Dynamics
ST:LAST_NAME                     	XU
ST:FIRST_NAME                    	LINLIN
ST:ADDRESS                       	Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany
ST:EMAIL                         	Lin-Lin.Xu@hki-jena.de
ST:PHONE                         	+4936415321265
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0204	SA020971	Sample source:Spleen | Group:CLP (24h) / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020971_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020971_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0196	SA020918	Sample source:Spleen | Group:Sham / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020918_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020918_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0273	SA021020	Sample source:Spleen | Group:CLP (24h) / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA021020_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA021020_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0199	SA020936	Sample source:Spleen | Group:CLP (24h) / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020936_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020936_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0193	SA020904	Sample source:Spleen | Group:Sham / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA020904_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA020904_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0198	SA020930	Sample source:Spleen | Group:Sham / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020930_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020930_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0189	SA020883	Sample source:Spleen | Group:CLP (24h) / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA020883_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA020883_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0197	SA020925	Sample source:Spleen | Group:CLP (24h) / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020925_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020925_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0268	SA020985	Sample source:Spleen | Group:CLP (24h) / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020985_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020985_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0271	SA021006	Sample source:Spleen | Group:Sham / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA021006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA021006_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0267	SA020978	Sample source:Spleen | Group:CLP (24h) / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020978_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020978_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0200	SA020943	Sample source:Spleen | Group:CLP (24h) / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA020943_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA020943_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0194	SA020911	Sample source:Spleen | Group:Sham / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020911_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020911_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0202	SA020957	Sample source:Spleen | Group:Sham / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020957_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020957_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0272	SA021013	Sample source:Spleen | Group:Sham / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA021013_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA021013_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0270	SA020999	Sample source:Spleen | Group:Sham / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020999_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020999_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0201	SA020950	Sample source:Spleen | Group:Sham / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020950_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020950_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0203	SA020964	Sample source:Spleen | Group:Sham / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020964_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020964_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0269	SA020992	Sample source:Spleen | Group:Sham / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020992_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020992_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0192	SA020897	Sample source:Spleen | Group:CLP (24h) / Vehicle	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020897_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020897_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0190	SA020890	Sample source:Spleen | Group:CLP (24h) / 13C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020890_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020890_pos.mzML
SUBJECT_SAMPLE_FACTORS           	Bl6J_23_0274	SA021027	Sample source:Spleen | Group:CLP (24h) / 12C-Serin	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA021027_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA021027_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	Blank_PB	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-045-Blank_PB_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-045-Blank_PB_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	Blank_004	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-044-Blank_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-044-Blank_004_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_001	Sample source:Spleen | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-006-QC_001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-006-QC_001_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_005	Sample source:Spleen | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-016-QC_005_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-016-QC_005_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	Blank_001	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-003-Blank_001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-003-Blank_001_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_007	Sample source:Spleen | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-030-QC_007_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-030-QC_007_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	Blank_002	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-005-Blank_002_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-005-Blank_002_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	Blank_003	Sample source:blank | Group:Blank	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-039-Blank_003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-039-Blank_003_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_006	Sample source:Spleen | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-023-QC_006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-023-QC_006_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_008	Sample source:Spleen | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-035-QC_008_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-035-QC_008_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_004	Sample source:Spleen | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-009-QC_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-009-QC_004_pos.mzML
SUBJECT_SAMPLE_FACTORS           	NA	QC_009	Sample source:Spleen | Group:QC	RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-041-QC_009_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-041-QC_009_pos.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice tissue samples were collected from our in vivo mice model and frozen at -80
CO:COLLECTION_SUMMARY            	°C. Samples were shipped to MS-OMICS for metabolomic analysis.
CO:SAMPLE_TYPE                   	Spleen
#TREATMENT
TR:TREATMENT_SUMMARY             	Approximately 30% of the cecum was ligated and punctured twice with a 23 Gauge
TR:TREATMENT_SUMMARY             	(G) needle. A small amount of faeces was extruded and the cecum was placed back
TR:TREATMENT_SUMMARY             	into the abdominal cavity. All animals received 40 mL/kg saline s.c. directly
TR:TREATMENT_SUMMARY             	after the procedure and once 25mg/kg s.c. Imipenem/Cilastatin after 6 hours.
TR:TREATMENT_SUMMARY             	This model is associated with a 14-day mortality of 30%, closely mimicking the
TR:TREATMENT_SUMMARY             	clinical situation. Animals were orally gavaged with 500mg/kg 12C-Serin (Sigma)
TR:TREATMENT_SUMMARY             	or 13C-Serin (CLM-1574-H-0.25 Serine-L (13C3 99%13C), Euroisotope, Germany) in
TR:TREATMENT_SUMMARY             	10mL/kg drinking water or drinking water only (vehicle) 6 and 18 hours after
TR:TREATMENT_SUMMARY             	CLP98,99. After 24 hours, the animals are then perfused with ice cold PBS and
TR:TREATMENT_SUMMARY             	organs were harvested, snap frozen and stored at -80° until further analysis.
TR:TREATMENT_SUMMARY             	Sham animals underwent exactly to the same procedures except for the CLP.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	To prepare samples for semi-polar metabolites extraction, the different tissue
SP:SAMPLEPREP_SUMMARY            	samples were weighted and transferred to Eppendorf tubes. Ceramic beads and
SP:SAMPLEPREP_SUMMARY            	precooled methanol/water (1:2) were added. All tubes were placed in a pre-cooled
SP:SAMPLEPREP_SUMMARY            	(-20°C) bead beater and homogenized (4 x 30 sec., 30 Hz) followed by
SP:SAMPLEPREP_SUMMARY            	ultrasonication (5 min). After centrifugation (18000 RCF, 5 min, 4°C), the
SP:SAMPLEPREP_SUMMARY            	supernatant was collected. The sample pellet was reextracted as described above.
SP:SAMPLEPREP_SUMMARY            	The two extract supernatants were pooled and passed through a phosphor removal
SP:SAMPLEPREP_SUMMARY            	cartridge (Phree filter plates). A precise aliquot of the extract was evaporated
SP:SAMPLEPREP_SUMMARY            	to dryness under a gentle stream of nitrogen, before reconstitution with 10%
SP:SAMPLEPREP_SUMMARY            	Eluent B in Eluent A. All Samples were diluted 5 times in mobile phase eluent A
SP:SAMPLEPREP_SUMMARY            	and stable isotope labelled standards were added before analysis. Mouse serum
SP:SAMPLEPREP_SUMMARY            	(50 μl) was diluted with a mixture of acetonitrile and methanol (200 μl 1:1
SP:SAMPLEPREP_SUMMARY            	v/v). The extract was then passed through a phosphor removal cartridge (Phree,
SP:SAMPLEPREP_SUMMARY            	Phenomenex). An aliquot (100 μl) was transferred into a high recovery HPLC vial
SP:SAMPLEPREP_SUMMARY            	and the solvent was removed under a gentle flow of nitrogen. Extracts were
SP:SAMPLEPREP_SUMMARY            	reconstituted in a mobile phase mixture (100 μl, 10%B in 90%A). To ensure
SP:SAMPLEPREP_SUMMARY            	high-quality sample preparation, a quality control sample (QC sample) was
SP:SAMPLEPREP_SUMMARY            	prepared by pooling small equal aliquots from each sample, to create a
SP:SAMPLEPREP_SUMMARY            	representative average of the entire set.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)
CH:SOLVENT_A                     	100% water; 10 mM ammonium formate; 0.1% formic acid
CH:SOLVENT_B                     	100% methanol; 10 mM ammonium formate; 0.1% formic acid
CH:FLOW_GRADIENT                 	0-2 min: 0 % B, 4 min 35% B, 6-14 min 90% B, 14.1-15 min 0% B.
CH:FLOW_RATE                     	0.3mL/min
CH:COLUMN_TEMPERATURE            	30
CH:METHODS_FILENAME              	Doneanu_etal.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	MS-Omics, Denmark
AN:ANALYSIS_PROTOCOL_FILE        	Doneanu_etal.pdf
#MS
MS:INSTRUMENT_NAME               	Orbitrap Exploris 240
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Semi-polar metabolite profiling was performed by MS-Omics (Vedbæk, Denmark).
MS:MS_COMMENTS                   	The analysis was carried out using a Vanquish LC (Thermo Scientific) coupled to
MS:MS_COMMENTS                   	a Orbitrap Exploris 240 MS (Thermo Scientific). The UHPLC was performed using an
MS:MS_COMMENTS                   	adapted version of the protocol described by Doneanu et al . An electrospray
MS:MS_COMMENTS                   	ionization interface was used as ionization source. Analysis was performed in
MS:MS_COMMENTS                   	positive and negative ionization mode under polarity switching. Metabolomics
MS:MS_COMMENTS                   	processing was performed untargeted using Compound Discoverer 3.3 (Thermo
MS:MS_COMMENTS                   	Scientific) and Skyline 22.2 (MacCoss Lab Software) for peak picking and feature
MS:MS_COMMENTS                   	grouping, followed by an in-house annotation and curation pipeline written in
MS:MS_COMMENTS                   	MatLab (2022b, MathWorks). Identification of compounds were performed at four
MS:MS_COMMENTS                   	levels; Level 1: identification by retention times (compared against in-house
MS:MS_COMMENTS                   	authentic standards), accurate mass (with an accepted deviation of 3ppm), and
MS:MS_COMMENTS                   	MS/MS spectra, Level 2a: identification by retention times (compared against
MS:MS_COMMENTS                   	in-house authentic standards), accurate mass (with an accepted deviation of
MS:MS_COMMENTS                   	3ppm). Level 2b: identification by accurate mass (with an accepted deviation of
MS:MS_COMMENTS                   	3ppm), and MS/MS spectra, Level 3: identification by accurate mass alone (with
MS:MS_COMMENTS                   	an accepted deviation of 3ppm). The data have been normalized to the QC samples
MS:MS_COMMENTS                   	to remove systematic drift over the analysis sequence. The normalization is
MS:MS_COMMENTS                   	performed using linear regression for the QC’s within each analytical batch
MS:MS_COMMENTS                   	with signal = a*injection number – b. Each value is then normalized with:
MS:MS_COMMENTS                   	normSignal = average(all QC samples)*(signal – injection number*a)/b. This is
MS:MS_COMMENTS                   	done independently for each compound.
MS:MS_RESULTS_FILE               	ST003461_AN005687_Results.txt	UNITS:Normalized peak area	Has m/z:Neutral masses	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized peak area
MS_METABOLITE_DATA_START
Samples	SA020883	SA020890	SA020897	SA020904	SA020911	SA020918	SA020925	SA020930	SA020936	SA020943	SA020950	SA020957	SA020964	SA020971	SA020978	SA020985	SA020992	SA020999	SA021006	SA021013	SA021020	SA021027
Factors	Sample source:Spleen | Group:CLP (24h) / 13C-Serin	Sample source:Spleen | Group:CLP (24h) / 13C-Serin	Sample source:Spleen | Group:CLP (24h) / Vehicle	Sample source:Spleen | Group:Sham / 13C-Serin	Sample source:Spleen | Group:Sham / 13C-Serin	Sample source:Spleen | Group:Sham / Vehicle	Sample source:Spleen | Group:CLP (24h) / Vehicle	Sample source:Spleen | Group:Sham / Vehicle	Sample source:Spleen | Group:CLP (24h) / 13C-Serin	Sample source:Spleen | Group:CLP (24h) / 13C-Serin	Sample source:Spleen | Group:Sham / Vehicle	Sample source:Spleen | Group:Sham / 13C-Serin	Sample source:Spleen | Group:Sham / 13C-Serin	Sample source:Spleen | Group:CLP (24h) / Vehicle	Sample source:Spleen | Group:CLP (24h) / 12C-Serin	Sample source:Spleen | Group:CLP (24h) / 12C-Serin	Sample source:Spleen | Group:Sham / 12C-Serin	Sample source:Spleen | Group:Sham / 12C-Serin	Sample source:Spleen | Group:Sham / 12C-Serin	Sample source:Spleen | Group:Sham / 12C-Serin	Sample source:Spleen | Group:CLP (24h) / 12C-Serin	Sample source:Spleen | Group:CLP (24h) / 12C-Serin
3-Methylhistidine	14859141.2175305	13485889.3092529	13234793.9785473	15643410.509662	15821017.2023364	6218483.55828049	9906238.17978528	7529612.09079444	10023578.282323	8555339.14986981	7784720.28434942	10319669.8341769	9453196.60573521	12509199.7402486	10083114.3719078	12244269.3173417	8627159.15906173	7969410.73454123	9545752.27024284	11312547.2866724	8100967.57128836	13016621.3858136
5-Methyltryptophan	49891348	66538948	72958152	57363480	67372472	44381032	46849600	32779258	50009752	47444640	46627208	22052220	53512908	43224112	51748156	46444812	48063860	46046044	49060084	57467388	46517444	50006604
Acetylcarnitine	712992448	369208448	315144960	652938176	444781504	437696832	285954752	651137216	389350240	381713120	506865856	327118944	341480704	405652416	864826624	1045731840	475416160	418320672	396710432	516713088	542019648	627472192
Adenine	1965245	2816318	3153125	3817489	2386346	2473453	2852461	1927711	2500558	1706334	1409416	2264664	2391090	3587798	2212400	1943883	2346115	2618298	2673262	1990771	2753524	2177901
Allopurinol	59809460	58360348	53003036	74499680	58031240	90989280	74257944	89118760	69227704	70834448	78791008	63262440	64716332	62383776	92515552	92047512	93031832	85296240	83800424	91592728	77604112	83224120
Arginine	271006848	321442208	359293600	291838368	327307808	179818464	253822016	146231312	294914848	247104112	218866096	184139696	247387296	216602064	233626448	206518528	228359888	194815360	193384336	200577200	192062528	224888928
Betaine	165123440	199615456	230536400	86303120	232993360	205007264	103577968	150325152	149182000	294433984	302558848	92771392	102189824	97050960	101174264	142795776	173914272	173311088	202922160	143230048	74780760	76349280
Carnitine	571311232	683027392	684588416	579083264	707978688	752870976	678209920	429151680	652662016	640553280	819800960	565759680	605308544	437025888	427147744	403066688	799239040	749548608	753184064	736660224	476125344	455561536
Carnosine	27575742	33599360	40437372	42537892	48421400	23897700	25172546	15372255	25747592	23526220	24210686	12196988	32105676	31756352	30752400	26198312	25370398	25542726	33581816	29579850	26965306	31623942
Choline	823640512	1079633920	984998592	1094259840	1006316096	933808704	972548608	809002816	921774016	905110848	797172224	750856256	868287360	840969024	750149760	709829632	883042688	844460544	800600064	788052544	752270784	752137408
Cytidine	32388240	43666772	48297988	61661728	49634000	32504656	34204104	22918608	31249392	28952292	26217070	14947112	41209420	38448844	43053008	41755376	29620716	32841444	39150048	35404968	35751840	40899364
Histidine	102597952	108925032	120212752	102377952	129120344	73392544	83030832	59438236	91630160	96334568	80277080	58877520	83491608	84452280	81939248	81077656	80017776	68938000	77488936	80847312	77635120	83039936
Hypoxanthine	222221648	216620208	223512848	211743728	204343216	205745088	237172496	189271472	229833344	192672224	224527856	218553776	196947600	207207552	208227632	209748192	223440048	219284480	196710112	219622384	191446544	202074688
Inosine	103778504	108326104	100838312	101259672	101469736	125990568	107661520	89916192	102673808	90495776	109810296	98970712	91103848	104685592	119098248	115301056	123011856	116858576	103859264	113601632	106684096	104854336
Isoleucine	1386902	1701732	1931187	1651941	1883960	1477417	1568886	1098181	1485855	1560247	1529434	1407205	1220753	1405746	1181071	1250117	1649901	1721718	1853255	1690793	1355403	1490495
Leucine	214595360	271044960	266270480	275721472	263150912	193795616	198346144	142197856	207064736	203891504	204758960	122632304	212270864	184525776	219788256	193058464	217316992	196927344	204183952	223935904	191412560	208781904
N-Acetylarginine	835712	798690	808881	1003297	671745	659910	860501	572239	845108	757772	780730	410014	532538	625033	959514	1087223	904363	768027	702913	840500	807650	848222
N-Acetylornithine	435954	308888	714560	457887	423493	506738	569625	535678	399218	546962	899888	292594	495001	244830	310327	364493	606644	511049	492067	703786	385896	350945
Nicotine amide	7243234	8611326	9864524	10194834	8911724	5386394	5651741	4249681	6426398	6576624	5504266	3333383	6338113	6278016	6963922	7118646	6005524	5538737	6216239	6171131	5693090	7140400
Phenylalanine	254589904	307425248	314204032	326984096	299652736	212757440	237289376	160678848	238009968	238946960	217715008	137577168	245634416	215566208	235255648	210111472	243111728	216791152	230583088	244278832	217298352	228511680
Phosphocholine	714667072	785707136	758714240	681442688	657183936	880527744	922804992	710371968	815040256	730043712	919158080	725000576	676087040	656519680	823904384	770451968	980744128	1028016448	869960576	938697856	794176832	694030272
Proline	53501520	71547592	71023464	99159880	74212976	50481560	50893236	38067056	50690800	43453960	44733564	27994874	58936528	52203212	61266216	56314320	49460204	49672428	54820044	53196080	45567304	55780612
Propionylcarnitine	10695348	9031892	8931255	15271761	18946302	9937306	7595217	13501069	10022293	10920827	17067604	5655107	9616626	4013971	4004043	7325772	19599786	28616402	14112502	20798580	9500795	19828578
Pyroglutamic acid	12869558	20452012	21186432	17705586	21986036	14730762	23786324	25536658	20273526	21014538	15578710	17979086	12405250	17470274	12350234	15043883	18192930	19949318	18544042	16796406	16840660	14945363
Serine	18051082	18362326	21768698	19149668	20227776	13662367	15350948	10716303	16458268	15227784	14302211	10732629	14672212	14399675	15350329	14923649	15091403	14142604	13555732	15446821	14208128	14243060
Spermine	823640512	1079633920	984998592	1094259840	1006316096	933808704	972548608	809002816	921774016	905110848	797172224	750856256	868287360	840969024	750149760	709829632	883042688	844460544	800600064	788052544	752270784	752137408
Valine	9085797	8246976	9988212	6156000	7001793	5032492	7033427	3459304	7433178	6410858	6428444	3842073	4205549	6209564	7440343	7927193	6245670	5665761	4995145	6486301	5847251	7699158
1-Methyladenosine	5308904	3438621	4461393	5509243	4963357	2845958	6471799	5605198	5216379	3050175	3474615	3054952	3324763	2876733	4111488	6071885	3976883	3605966	3105925	3903699	3515840	2749112
5-Methoxytryptamine	1286383	1450618	1548957	910228	1551845	993217	880332	730104	1104745	1105642	1098639	694320	867291	952339	1041302	792393	767851	990601	966594	997535	1061870	1041358
Alanine	17233994	19250826	20927502	19231542	20428714	15291482	16433917	10914550	16827624	15838505	15852325	10833268	15213719	11247431	14139501	14627645	15353449	13695074	14281114	16341895	12304052	14705559
Anserine/ Homocarnosine	672776	837770	652822	609903	541723	486946	575420	405464	616941	746402	322757	692249	488536	796968	1478982	1275980	874527	1478790	1263847	1089280	898955	839688
Butyrylcarnitine	10317067	14456081	9509072	30319644	14965661	14572623	7322829	9186320	12772074	6128747	6001545	9068141	19911904	18404874	10773109	9931565	11901189	10623607	12007410	10691209	11252935	10759816
Creatine	161693072	130281360	148278608	141970896	116228704	150854304	160941824	141931520	158196416	142360976	147382896	122529776	114286192	145719408	144961968	147996304	145683520	142236432	120525552	126511296	136593136	160455568
Cysteine	1073067	1731781	1404962	1850164	1775780	1805536	1626639	2309216	1458280	1644035	1487563	1011305	1319925	1020946	1915808	2324740	1663274	1777485	1700726	1711480	1081912	1990444
Glucosamine/ Galactosamine	4166470	3667244	3292557	3554251	3371303	2716200	4391328	2116685	4054691	2486114	2955492	3844597	3527193	2970652	3505491	3549577	3338977	2738157	2816578	2984257	2307717	2319085
Guanidoacetic acid	1432508	1814187	2199473	612172	1185773	676637	1880816	710884	1907249	1752439	1025294	589944	782169	1112945	1862527	2248286	1097241	915143	842355	859616	1493449	1663906
Homoarginine	32388240	43666772	48297988	61661728	49634000	32504656	34204104	22918608	31249392	28952292	26217070	14947112	41209420	38448844	43053008	41755376	29620716	32841444	39150048	35404968	35751840	40899364
Isovalerylcarnitine/ 2-Methylbutyroylcarnitine	6421800	7020473	6878512	7082354	7151719	3689255	6978690	4809025	7623818	3465805	4703529	2250893	7345520	2141758	2019923	2558651	3264730	4303249	3270397	3409061	2109865	5122152
Lysine	31070722	45550144	48349408	47834712	42157792	25914762	29060908	20443072	35091912	30074514	24724270	19176468	27066500	26063032	31058888	27655896	31432466	22880810	24511916	28058618	24434206	28128290
Methionine	62461412	69962280	73774360	79861528	76065448	48314404	56218204	35014016	57056984	49086492	48446228	33774572	54067732	50699248	55441380	53457608	52545344	49195272	51386992	55316188	48790304	54613968
N1-Methyl-2-pyridone-5-carboxamide	10727676	1274309	1745291	637270	796878	826162	1113733	1040498	956486	1472872	1687568	615553	757374	800923	7272283	11017144	928108	735128	641217	2155002	2584861	642806
N8-Acetylspermidine	9818184	4221014	5813873	14479343	6065596	6263708	2827096	3911802	3351016	5454782	3790467	3404351	4895640	4392052	5574386	6081115	4201043	3211678	3454465	4741668	8791765	5416966
N-Acetylglucosamine	4354660	3166768	3407082	3269223	2616258	3191356	3187451	2982920	3025570	2802168	2678143	1866626	2454567	2465181	3768135	3478205	2500941	2675656	2491069	2861240	2688819	3717049
N-Acetylglutamic acid	242381	240998	208909	356473	231329	190385	178257	150114	174161	168967	168287	98846	161961	152158	234360	257510	199327	155270	186746	226408	181916	253918
N-Acetylmannosamine	2096180	2123702	2099353	1967401	2080325	1546083	1858536	1514810	1877097	1964818	1646720	823323	1456673	1449246	1911358	1735026	1527652	1478404	1361714	1410831	1295468	1652754
O-Acetylserine	3762090	5314990	4926310	4879438	4774007	3785780	3493596	2376424	3904717	3527413	3746173	2486710	4097425	4119998	5145468	3724942	4369354	4520447	4436742	3995854	4344987	4816469
O-Phosphorylethanolamine	21936715.1572138	22126941.1639826	21277311.0768217	23295670.7739904	19243727.8780663	22684768.1205598	22915892.7930973	16930163.8974664	23067604.1206814	19328435.6240182	20905052.3412029	16881565.1595216	15083704.910437	20272458.3194002	23192653.0092398	24668201.2157155	23119003.6407603	22538032.0998025	18644143.0077343	22873132.0005882	19275208.2571332	21271723.6192945
Ornithine	357243	746423	610786	376768	413467	279065	2396689	318317	817171	466519	707492	780718	361998	1107466	158463	373468	585010	708282	943197	994217	1030479	1009211
Riboflavin	819220	925813	693828	750088	689861	665394	582657	431618	787315	406901	712017	178250	585115	256977	624585	584928	895850	423737	386889	646195	338288	619802
S-Adenosylmethionine	826802	1607118	2002553	1744920	1602510	1131892	1426673	1106248	987517	2150892	935253	951591	438582	1584520	2219058	2531269	2019857	2380080	2345017	2035285	2459096	2852112
Serotonin	6604986	4179952	5646700	2786587	3034120	4238168	5354183	3755399	4246518	5277018	7988019	2450255	2284109	2725126	5730462	5209002	5063837	3613575	2768895	6349427	3279951	5935578
Thiamine	6422431	4936960	5222360	5395091	4609531	5094750	4107435	5119125	6138337	4556691	5299045	2967306	3434965	4163917	6228092	6772518	6625195	5250962	4975417	6170522	5883212	6671121
Thymine	982065	354505	726983	1617134	377960	711143	740365	993796	824179	821777	390676	951003	513190	772763	985072	466958	798188	449945	291277	882981	416667	691153
Trimethylamine N-Oxide	2493863	318943	464955	606464	601101	360354	365614	770699	755277	240406	3089111	847914	1621565	406921	3816271	3690388	1865632	504210	1602885	2777739	1384159	947829
Tryptophan	41454940	45494784	50043600	39957360	45382028	29967004	34412604	22624004	37251104	37184672	36102480	20529450	33163798	27504736	32054764	28109370	35486644	30978012	31024272	37759316	31159896	32444552
γ-Aminobutyric acid	8991842	5293251	6914638	9212119	9720360	7229645	4455391	5239500	7535231	4685817	7842191	7721441	4333288	8635256	6760848	10625483	5835961	6139197	7105388	9444534	8087573	8268677
10-(Hydroxymethyl)-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one	17381467.0438979	21701307.8583317	6587437.51380088	18921806.8650504	19314205.7761318	14881765.184149	13983964.374557	13753994.126421	12932422.5671248	25742837.6858722	16738969.7509592	18686233.2822914	12803688.2989099	33121871.9043232	11489203.4232583	7280875.52908595	18099618.6706415	36774672.0266169	40873643.5744057	21096606.8452252	36599463.1545179	8785483.01585176
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid	31526454	23785562	19863754	23090466	15985839	17570184	20393542	15308374	23148758	19452356	15231476	13468465	14855158	20211664	15679333	18743974	15355084	14422517	12370630	15528104	11066378	21231022
2-Amino-3-methoxybenzoic acid	1539449	2266299	1614788	4043353	1855295	1563081	1336546	1101819	1778336	1077646	881151	873530	2241975	2000256	1522708	1173568	1388198	1277671	1399790	1312563	1533431	1505424
2-Amino-4-methylpyrimidine	29217197.7582205	30512244.3449926	32462426.8807789	27488748.3286407	34357826.0688549	20060157.0226136	22271314.8468794	16968350.9779441	24266525.4891744	26149582.4159904	22412899.8507272	17620307.2116542	23543458.9519208	24636264.6478026	22304912.5685436	20867737.3371987	22482003.0552666	20119329.5636434	23494641.6942276	22557978.296168	21791082.9420091	24227122.8787581
2'-Deoxyadenosine	31070722	45550144	48349408	47834712	42157792	25914762	29060908	20443072	35091912	30074514	24724270	19176468	27066500	26063032	31058888	27655896	31432466	22880810	24511916	28058618	24434206	28128290
4-[2-(1H-indol-3-yl)ethyl]morpholine-3,5-dione	50591747.040756	48153615.9010096	45320032.4397559	24805992.7950769	41091438.0672828	41917115.8543497	36802825.6713433	28533727.5710305	49009002.7373925	48632143.7736591	48110019.2745172	40464808.0280964	42233655.8931698	30387009.6946534	35597035.8651777	26489412.2579296	45767265.0975677	41010040.9297013	39479468.269098	49365777.4182912	49129220.8880912	34514651.5688416
5-Methylcytosine	23703856.8772499	26176336.4022934	21205061.7242218	51022258.3737016	25581439.1607411	25181001.8909776	17120748.5194614	18594860.8719041	21444528.4136107	14443527.4416991	13805274.0985318	14286292.9135101	29786058.5769949	27747330.1128907	19491938.690999	17396265.1939177	23462596.5677098	19476391.273581	19701289.7418864	22225439.4360657	19853975.8345475	21356045.2019802
6beta-Naltrexol-d3	961398.011431747	1416641.50932249	1035548.26730544	1656517.97901589	1648309.59660924	1104491.01314809	1352554.09157868	1017117.68147727	1000680.62599142	1127953.4828854	597316.140594358	332090.804956479	1304636.61551597	1406624.66228377	1672574.96663597	1762714.0304068	1001715.16630948	875169.261067044	846772.35597565	827987.976609614	1179695.95965462	1564442.60431628
6-Methoxyquinoline	29093703.1364381	16826545.5229475	23089014.9970556	13376756.139428	13087409.4780767	19975152.3916422	24205834.0495264	20770207.8806418	18871607.1640126	20541968.7003115	33093995.9497959	12669587.5920688	10342405.7472459	13001361.4668789	25498221.0244252	25264595.3686729	21388770.8902943	16994416.3373215	13487912.3830189	26379326.1637964	14095950.3049715	26182067.8379963
ALK_1	4075164.11711651	6949916.09774483	5013197.98358209	9028360.90766521	3614527.82359579	8043769.59121913	5557482.69940057	4651081.20435798	6354091.52091239	4695077.49272847	2983836.20471468	4495422.3488853	8540505.58566315	10001572.9686331	10464841.268012	6715229.44440182	5950755.92399087	8769079.72940132	7171197.48099715	5491895.38095549	9390531.19530507	8196273.12227141
ALK_2	27404494.3257579	32846789.4737301	41471367.6908051	35599417.9970988	44416287.3567467	30107976.5884508	24187549.8311425	14420385.1597668	29241507.3956425	24699843.2646765	25645087.7599312	11542367.0680373	36012028.9250782	29548241.4764198	30120177.0875341	27943062.9886419	33477573.0910858	32741620.1921591	37024141.3189009	39136363.1491702	37684718.849142	34329727.6735718
APH	7303584.71037327	14347701.2987949	15929174.5202452	9033351.06043926	16934682.3247214	6278244.05511923	7074704.58340417	2465446.49009709	7669257.47872236	5578598.0918238	7171050.85630898	2314766.37182955	9785615.43996502	8397989.53595635	8738849.53174946	6463441.78831635	8201921.93896122	8723939.84038128	9614250.49261537	9931889.19210363	8963101.22694126	9664407.95370294
APK	999914.37083692	2072016.11887621	2803200.78648151	2564347.65816975	2974009.27032008	1186096.44308153	1361945.32789021	794994.851105754	1300361.79691348	1787031.30405954	855473.605862119	334363.227403913	1177455.68296869	1686351.14842844	1908502.03338624	1848103.77534274	902756.579921508	1004665.47337652	1389041.20956702	1100310.93571948	1283807.30780816	2189986.25721278
Aspartame_3	3511471.71075845	4701371.49055732	3610033.18754916	2146080.80877622	3267494.89037714	3438598.85017478	3434045.93229505	2995658.80035495	2681253.15917947	2862016.84606039	4085123.6264566	1742079.51280132	2984132.63440475	3857474.84188786	3163077.51672614	1944685.97734614	3441952.46728552	4322438.13573273	5820383.04078963	4924725.14850451	6216215.19801141	1945454.12526031
DLK_1	1171826.43748119	1204168.82917775	1172650.65369461	1656745.02673355	1139404.08157164	886518.568631183	901870.800478244	628240.526987489	754499.190134748	690793.659913782	131993.193790098	54054.2270392551	1022192.12959677	1027239.6376275	1348672.23577329	1340423.76668556	689329.873729385	896252.742129156	978524.75017492	867941.531549554	853842.104442043	1339620.04242531
DLK_2	839116.857789913	1069665.63730638	1205218.97704949	1788128.54466065	1428220.32754264	856205.955497375	756040.848518712	548897.34114043	788978.773727197	745032.603964628	137484.930301867	562871.679396025	838699.11318842	1219824.53233101	929897.957630388	962841.41531485	68322.3288028103	916250.923374605	940086.693941974	785245.872241369	979429.866798949	563944.51184018
DPK	1691794.56609707	2050852.62802256	2796651.62269594	1015848.14219454	2167843.38061633	1359227.9826097	1006908.01799975	748444.918411058	1429532.00939749	1039540.11575829	939463.21434524	1261892.05113678	1257604.48416238	1538261.75349769	1246636.45360118	1092226.1815396	948376.329073173	1521726.39995343	1267770.89064645	1225986.1874701	1215886.86700868	1003517.48442114
Ecgonine	638659.636894003	763937.432417659	959361.73042517	652202.040675314	1061908.30411683	744156.083581756	526491.936514693	452504.794083283	517465.359220974	579025.228529655	644724.777991833	456524.185451382	527743.265314564	430354.684958895	462840.490628942	486456.63032997	348355.467866692	429813.885089344	354125.515153217	316440.749223395	449399.083122443	234279.046065069
EKK	1295050.43516278	3387686.07907538	1997177.28275432	6890588.61273665	2248014.68696508	4409705.65902904	1132523.5577681	1563485.21359721	2219059.07764047	2401604.88420058	1044987.82935693	1138623.20694336	4919586.21587531	4498503.63427488	4516027.63878471	2823457.33703798	3130066.54146625	2836186.73938155	3985555.18890767	2099268.61602889	3509152.47594506	3666526.11722054
FLK_1	3011058.70921183	2851536.57702842	2384425.30889077	1642726.06084197	1833377.5688924	2135472.78497501	2204419.22607358	2250104.46379558	3113158.97505462	3341140.03776594	3025906.64679384	2192842.56814144	1766388.49508005	3242736.34084678	1630321.45158842	1523565.39329551	2265596.60503298	3141738.60714843	2931194.3663003	2494611.032321	2898856.94435462	1849881.75840878
FLK_2	7257181.40883636	8090246.09228835	9008248.51257624	2777153.80363979	5592251.96932695	5186219.82232165	6149406.3223017	3924747.04675743	7678537.02823024	11756710.1661806	7958795.40285182	9092443.61180849	4294303.03785767	5029404.6836504	6424743.93471432	4236409.41073723	5897745.53832109	4829644.72661967	4171886.74366032	6131164.82834019	7439264.30314319	4982705.55002457
FPH	7729768.9137748	11744150.3172396	14012728.4847825	9585238.68001316	15698217.16057	7486927.2509711	6150880.21735845	2858406.49752604	6565033.39826813	7088095.27240043	5014641.05894798	3548815.08231342	8523906.65882463	12785107.2050533	11026499.8333797	7803546.08840312	6756219.63942965	9668075.08406662	11974498.2933401	8006130.99644595	12479662.784527	10392170.1539877
GLK	5528428.52850563	6617510.55096217	9031919.26591494	6332036.85709409	9030458.13420439	5050930.7674222	4311613.18171369	2205519.76841884	5003244.19377788	5021192.4877593	4595885.54240649	2106260.01026044	5467900.83607815	5363918.22318365	5939978.45707651	4551523.95382969	6064866.75583309	6330558.68256947	6479817.52095302	6889504.99045532	6393447.29532686	6049826.74452248
Glycylproline_1	8839698.32869405	14505178.1337227	20731557.008968	17424093.7306533	13220751.4203217	10512418.2557899	13501409.1922828	7221379.19310421	10156379.4278996	8510569.70490057	11139466.7532897	4625480.61605816	9021514.55244506	13076001.8873534	12521598.3674202	11354095.4127455	8092285.00256504	9655403.21159775	9633500.52159345	15750136.1903519	13349980.3532558	17273522.8075008
Glycylproline_2	1375215.85070261	1418245.24429575	1469661.43378108	2379567.3067282	1882181.63532081	1592758.76570272	1424594.68938895	1056266.16803512	1307973.09880808	981965.382968431	1252850.80299903	645589.766810541	1524398.99626246	1506979.40288822	2109665.05058212	1692396.9699177	1341493.41722924	1442301.15437612	1195529.6352927	1827277.57940721	1571009.63023842	2197445.72027169
GNK	2028812.81521026	2418038.10713917	2951570.34143136	3452561.04719609	2450088.43055815	1997981.96186353	1685572.30388051	1190832.26042212	2133688.93419465	266760.423317529	1254916.09952834	871057.474962329	1931662.7599544	2712780.38161974	2659280.81777562	2602254.14071371	1442386.71193146	1283930.02535053	1621704.73138511	181259.811268403	2003981.04280913	2432550.22059516
IKK	232959.28067133	513828.624964223	580862.698385025	871807.586166058	674738.02891925	260504.688000457	188123.723168044	163715.841776583	222558.699923645	484687.848311315	194980.002743688	112643.162892025	342205.763902547	382141.48810886	287243.976352918	289318.248923839	265235.941136955	303818.838960797	476267.819893122	286467.128080241	221946.660728975	281383.495943442
INH	8578669.27260947	8508982.89894552	12788584.5860083	5449948.59346359	14197996.3984784	4316767.09636129	4042144.35389093	2424610.53990963	6658685.49820536	7410757.1139552	5702161.78821385	2719824.90846898	6223354.63587917	5588096.80338111	5660384.36235686	4095423.12947013	4990149.39454359	5373686.01625877	6150842.21751021	5893928.47711424	5636810.72429598	5068664.75351355
IPH	2266436.64816128	4030476.17968857	3649799.20116892	5690847.18088508	4282102.10919437	2416838.04872101	2829123.36005378	1890012.54124526	1738551.71672147	1945912.81199003	1806267.8418195	700431.588604979	3318632.83534376	3077414.54548811	4158663.59578363	3995484.98217581	1884965.1733827	2599385.69459407	3046988.14949947	2657082.32760348	2933149.26403323	4704505.93114247
IPK	1563306.15996484	2579896.29227056	2890471.13510488	9544431.55527539	3500714.61406445	3225267.75310522	1678035.38842227	1378715.22636805	1811617.98157091	2186414.25470143	1276457.63906111	1340531.963758	2787161.05922229	4834779.40762814	3348033.12306657	2656203.43415364	2161369.43275548	2257354.50530331	3322651.20015	2075827.39865372	2848898.41992937	2601671.99901096
Ketamine	62461412	69962280	73774360	79861528	76065448	48314404	56218204	35014016	57056984	49086492	48446228	33774572	54067732	50699248	55441380	53457608	52545344	49195272	51386992	55316188	48790304	54613968
KLK	231953.183662604	476648.833189299	407938.592062226	438037.184065559	462031.79489321	232390.522462742	276028.457757596	155687.264383512	291077.491919337	297445.460620814	154076.65608688	111272.393688243	224751.503016195	399224.420198041	374335.085271748	366017.311070136	226611.203012671	301317.737066334	247065.102150168	227508.449699828	288160.648473357	349456.972702105
KMK	262350.322300229	305286.585577972	348450.237429994	271767.241936701	374689.239668308	179218.015778373	202284.847846685	133605.302642378	209240.567381793	203668.104844788	168491.570443672	87563.7131601894	182595.953454126	173587.498241986	223661.869364042	214704.58292005	167386.015551594	179003.204606201	192953.22268952	195418.605347127	175685.366511879	195844.975898765
L-Alanine methyl ester	22771955.0817018	25416095.9969077	28706511.3715508	28641885.3240873	32984592.3201471	20856012.3583272	21136544.556572	17428293.4210338	23411993.8772373	22496797.4577776	19421673.4190406	9737362.93375091	23713456.5371349	20792431.5794173	23840140.2909223	22940354.3328749	20498964.3408515	19287632.0811681	21615331.749797	23082402.7524963	26059514.256302	25152428.7084331
Leucylproline_1	15180190.5801099	20106744.5038289	21583415.3877226	25318900.4291932	24324120.6646118	11108839.1988083	1296370.39789029	9076703.35283251	11627689.5408932	13215470.7639905	11498644.5361519	5007850.14353935	13236479.6087955	13122715.3086006	14857622.8577152	54750.7127923919	12435896.3582506	12481004.5724333	15462276.8765054	13881141.8118937	1188086.67287846	15074272.6766186
Leucylproline_2	864520	810852	976980	905746	908466	609314	597395	447452	660729	735859	534067	529727	675702	732429	652868	479284	684908	697186	831996	711840	776747	605454
LLK_1	10933738.3936809	13049038.8523596	15195801.7636394	9068282.61180855	12946721.8297627	6765513.55824986	7085308.60368442	5348803.04511768	9698255.64163502	10467327.3909888	8963363.55806125	5629223.67082682	5822507.50770383	6827012.23150256	6339004.18002753	6992488.02140441	7078397.32053582	6546587.65550255	6766088.52351991	8297468.8222227	6226597.73988212	7097187.42032864
LLK_2	3489911.84548255	3863010.80273445	3963600.05965923	2053632.81536663	3129261.99164023	2001506.71224297	2302269.16294499	2144877.44518739	3467781.44963798	4459782.25250719	2838444.98470903	1728154.71971726	2077992.51551834	3143539.87053059	1911370.9187807	1642753.89221457	2313334.7425472	2806867.52933508	2940536.06295929	2740136.19007956	2873758.22797018	1982060.97236873
LLK_3	5678506.3585812	8421696.70074216	10048487.712604	20647926.0323319	12399461.4060904	6770335.83985702	5097775.73920466	4749296.30320241	6827564.17799891	5838509.88690596	3803420.99718658	5070427.64356185	6933015.35645005	16899299.190874	11097168.9910935	11061885.4085521	5643745.4457871	10573349.2947079	10528679.4463016	6264785.71021745	15108608.5252254	10659859.5562629
LLK_4	211775	205183	164015	296457	173484	150639	139759	98937	140697	120690	111603	67320	148180	162416	206974	222675	154761	127970	181294	146004	167476	220447
LNK_1	913694.478923074	1162347.20888181	1286114.05224606	1280661.13287046	1257106.84130631	813338.728862624	840763.013380241	498540.222940186	792070.429133988	837424.20709566	580021.531223267	283350.008227867	810421.185141039	777701.311118721	810940.116579822	840711.570151852	728906.572513021	592943.21693791	638750.950615724	775049.88342496	733951.778579806	928760.053787531
LNK_2	38351224	51321960	54171256	48069584	50189888	41733540	43154812	32926960	42198160	46101384	43711132	32492310	35770412	32061566	35509336	35761056	47171716	41883104	43835784	47562500	31881554	41921392
Methyl isonicotinate	1196731.95694173	860419.087077899	809286.607333355	842244.779373185	614228.170026406	531473.819511857	778963.081810977	488850.118082471	919876.141690777	752533.102131228	448774.548832223	312887.615483978	488065.057074419	674346.535105246	1012520.76628831	956450.765663615	534592.225714589	458495.412076391	481157.67423524	561443.09371262	838096.837064726	1073931.81746527
N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide	33490138.1751115	29138181.1275662	30121297.1874367	19707804.6180771	29547977.7395383	21733312.4510341	20073272.502084	21122171.8709424	31924070.9138279	28933310.1420458	27731253.5616872	24101434.2414466	21571305.9084658	23350537.2776715	21922559.6960629	20382748.2556515	24890562.9905731	23368464.0723799	21705042.4586129	27714244.6678431	26074488.635078	22928227.5248474
N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine	4584089.78788338	3700254.20639961	3798781.25588257	5202380.70053589	5336796.16644405	2490835.42407997	1585475.29783379	1533840.64907511	2381620.32702971	4465042.22122916	2223984.07711082	1860802.64204618	1134547.80487201	2242784.95860665	5206749.96770456	3920389.53935972	4550698.34660689	3312138.79583061	3931271.23937255	4239694.04445373	3244444.87777067	3170704.31812342
N3,N4-Dimethyl-L-arginine	254589904	307425248	314204032	326984096	299652736	212757440	237289376	160678848	238009968	238946960	217715008	137577168	245634416	215566208	235255648	210111472	243111728	216791152	230583088	244278832	217298352	228511680
Prolylleucine	3081217.59936229	2158465.16220817	2011840.46821505	2692442.96075102	1631140.07005604	1990211.3543101	2106389.33624619	1437693.49360203	2330536.45726533	1507006.67403282	1810759.52170553	1353022.00081858	1541284.95712289	2141792.40581711	2670243.49096866	2481991.60042009	2176759.11539152	1747364.50994035	1347569.69221904	1911786.68863795	1677411.14260368	2000261.60105745
QLK	2713222.0956035	6290217.76352735	4751966.98447606	8917646.66252666	2669265.25426509	2882115.85112641	2465865.99527615	1962200.08519841	4604644.58460012	2861323.21951535	1216855.97998557	1189259.83754765	2773964.52907612	8928532.09715117	7413134.06127785	6006332.25398393	2354690.28596609	3135276.20477816	2958077.82976791	1216784.37621861	6199397.00242423	4759936.71195747
RLK_1	712852.426485844	929359.33655854	879169.215515857	971652.878922545	805889.384817348	833936.134535834	921567.697335036	679429.023828081	632429.371461861	565868.509942566	452191.986284287	476338.573918188	793796.92295386	786869.012582405	824531.240587765	1073539.63434682	649267.149954196	758159.427262038	736982.019132844	541270.212899589	758082.44374802	883315.184633714
RLK_2	2184537.04751783	2937786.83018556	3103208.88563399	3665411.610709	6782795.04382925	2037926.84886766	1949582.73897425	824219.218632929	1920769.49458314	1466824.07882052	1098392.87173657	562681.923512248	2237972.47953986	4283583.57529345	3486555.59080402	2533402.22740652	1434216.75968588	2003736.80719703	2052127.07349932	1455487.00568749	3380760.04197375	4066057.78170618
SLK_1	798421.031323121	1080146.27195371	1488943.63906634	1078175.91785601	995703.731582002	647911.097705335	686816.082260585	522425.392842268	874278.185677763	912298.476991649	609889.167493877	356437.03543517	536032.370699693	697642.60203576	587890.147203758	585339.726802105	675103.477351398	686585.606204388	750572.912116271	627476.342760104	591920.184065278	741994.518563038
SLK_2	5451477.25768558	6942434.2374873	6491942.26597113	4511387.72716705	5647127.64416566	3763541.7524078502	3380566.91253436	2874741.73630056	4986568.46964868	5547926.70434457	3719959.39009237	2250762.7942737	4340872.61911083	3789475.64425664	4706876.86091029	5163636.55413729	4312718.54178871	4294937.217278	4572277.14719972	4655027.39694232	3856902.42721966	4691900.55092346
SLK_3	1697007.56803326	1326215.97953569	1331426.68935504	387465.117124949	945201.665702906	841710.463058734	1098084.23376055	832314.824589954	1429642.35074247	1403396.64631998	1331741.46914799	1505976.45362815	711699.099516088	725789.058241927	1235444.31911924	674437.560503655	1340717.40492462	1266503.18217112	658411.428412109	1161710.97990587	1289601.46165591	609812.437279135
SLK_4	1352781.01170713	1396251.7989371	1234820.09929534	1842965.46648352	1203866.22817981	1897950.02235256	1203351.09159224	926211.542927707	1229851.57196248	1270024.08671394	858447.670562588	932260.251374456	1449915.81925166	2017771.41307721	2253132.36168453	1685061.05969934	1470928.53952945	1982364.80581623	1591378.77354581	1451237.62141161	1553756.24383083	1873118.79175164
Tiglic acid	7957700.47846195	6873119.97665633	7588589.03203867	8730290.92019814	7364768.33920582	6694615.81711395	9114220.94497579	6847987.27562479	8043316.96040225	6432856.45818	8497905.73198211	3954146.25631255	7889322.86656795	5185519.41623576	5297412.25077886	5443608.05968291	6173570.22762692	6367963.47799951	5885775.13015752	6401718.71768935	5661607.57533722	4396356.93027833
TLK	712011.72844041	1807170.62969871	1427358.03531322	3027046.15981217	1632393.97595569	1098418.93718555	596153.914831042	693724.166168931	832735.253528287	1463298.94560049	74204.7074300162	96086.9492506411	1803205.55517851	1690655.34979653	1225430.39437941	1036953.6915504	986611.535485195	1273154.45945346	2239522.8681688	889809.602562063	1162848.51205841	1131970.86136692
Trigonelline	2634716.97530976	1744638.52173464	4212217.48918265	1282333.80985191	1834941.61021358	3266639.92300482	2515905.69565656	1804191.12980765	2883218.48920888	3834446.03144347	3590832.76183455	1106780.74362576	2236199.73855861	1334855.92650583	2240046.05205268	2385485.78066747	2132680.74680703	2563081.72082794	2576375.26556433	2961676.23538359	2365138.7963659	1762259.80334927
VLK_1	6546462.91291217	6775198.30330903	9237883.51793325	13877350.1519998	9023487.61607053	5288561.767479	4027235.79035788	2272300.878227	5881840.53331706	4313959.3169436	3994102.59745086	2986172.21235225	4874464.03858499	8371610.15510665	9224842.75497243	8150567.45955459	4879025.51976393	5355518.74719421	6424214.91184876	4369959.32826526	6833513.24667774	7075065.48421788
VLK_2	6424484.38743748	4120167.09828959	9051249.61544345	2938972.12328263	4382910.77004303	3098030.20922608	2900685.48632317	2285497.04699482	3318982.28538391	4309668.43831919	2453640.08388857	2108844.9283541	2369352.10095523	2881278.04867441	2580270.3303554	2803471.78594924	2604380.68453037	2885424.92903353	2686528.36221634	2392492.42314417	3140786.9891992	2674179.18434577
VNK_1	672776	837761	652822	609903	541723	486990	575420	405765	616941	746402	322757	692241	488542	796977	1479158	1276578	874537	1478790	1263847	1089486	898955	839678
VNK_2	579370.882634871	917131.099521208	971193.172945134	1047403.91945503	983263.791805278	712755.505301342	618597.145504139	496607.782140172	755961.691908735	778088.904491785	460040.261042861	394736.66971321	720383.12901143206	937158.887836854	794860.377973971	790285.620965438	521577.681292493	604908.76135278	602124.308685354	638998.643903923	627168.049325851	818732.167799536
WLH	2574812.6144929	4292807.52677638	2822025.7293222	3009234.69840082	3765348.90362677	1842454.1672711	1785720.29883285	1453096.69531454	2672454.17077991	1692979.8803586	1243215.15986433	1193240.1147374	2167287.40198503	2466349.33204417	2795089.13773626	2622877.51677634	1750622.31010241	2049703.47291575	2426504.06091896	1794419.52539698	2461089.22917544	2767848.25100759
α-Aspartylphenylalanine	27714607.9953947	35001225.1034943	41234254.4029873	34799126.7401616	44191333.8243561	21088756.9391343	20009887.6805028	13345382.91442	20923468.6991593	24042886.5052498	23516379.537036	9851379.26022853	26539242.0936611	25243851.2700001	26179996.7313899	21866292.2404715	24654131.4151428	23074519.1467184	26603462.9629895	29735755.102634	23045794.1000383	25894174.4885419
Υ-Glutamylcysteine	901323.084305823	2760314.99714952	3378355.63810077	2458015.64062247	1910941.82542664	3470561.43500654	1256694.32053956	267222.943327527	1638121.9203309	3194245.71607445	2350524.17560715	548956.939096646	1461933.46663596	801185.020257004	2622413.1525188	3169328.0177702	2855286.12751621	1623504.50600725	2328311.91354959	3099583.65820723	982868.398755642	4871337.67213026
Υ-L-Glutamyl-L-glutamic acid	11532830.1997755	14225635.4239649	16016137.7669863	19606312.9056009	17403797.7659868	10595122.9533283	10766714.8090102	7683445.18649319	12392304.7385438	13315959.7265889	9900124.34237426	7290593.38034525	9628985.46930421	16980655.89772	13519803.5185012	13162467.0895726	12871572.1007801	15914555.3743022	15223148.6880389	11982355.69193	10772889.1724131	13281462.3519972
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Neutral_masses	Retention_time
3-Methylhistidine	169.08514	1.228
5-Methyltryptophan	218.105528	6.7
Acetylcarnitine	203.115758	2.47
Adenine	135.054495	3.69
Allopurinol	136.038511	5.07
Arginine	174.111676	1.21
Betaine	117.078979	1.3
Carnitine	161.105193	1.41
Carnosine	226.10659	1.2
Choline	103.099714	1.28
Cytidine	243.08545	3.351
Histidine	155.069477	1.14
Hypoxanthine	136.038511	4.28
Inosine	268.08075	5.061
Isoleucine	131.09457	3.837
Leucine	131.09457	4.191
N-Acetylarginine	216.12224	2.8
N-Acetylornithine	174.100442	1.67
Nicotine amide	122.04794	4.735
Phenylalanine	165.078979	5.57
Phosphocholine	183.066045	1.15
Proline	115.06323	1.468
Propionylcarnitine	217.131408	4.78
Pyroglutamic acid	129.042593	2.63
Serine	105.042593	1.13
Spermine	202.21549	0.911
Valine	117.07895	1.827
1-Methyladenosine	281.112404	4.54
5-Methoxytryptamine	190.110613	6.2
Alanine	89.047679	1.16
Anserine/ Homocarnosine	240.12224	1.32
Butyrylcarnitine	231.14698	5.623
Creatine	131.069477	1.56
Cysteine	121.019749	1.27
Glucosamine/ Galactosamine	179.079373	1.25
Guanidoacetic acid	117.053827	1.32
Homoarginine	188.127326	1.56
Isovalerylcarnitine/ 2-Methylbutyroylcarnitine	245.162708	6.29
Lysine	146.105528	1.08
Methionine	149.051049	2.34
N1-Methyl-2-pyridone-5-carboxamide	152.058578	4.95
N8-Acetylspermidine	187.168462	1.42
N-Acetylglucosamine	221.089937	1.48
N-Acetylglutamic acid	189.063723	3.63
N-Acetylmannosamine	221.089937	1.41
O-Acetylserine	147.053158	1.56
O-Phosphorylethanolamine	141.01909	1.109
Ornithine	132.089878	1.14
Riboflavin	376.138284	6.65
S-Adenosylmethionine	398.137239	1.82
Serotonin	176.094963	5.26
Thiamine	264.104482	1.88
Thymine	126.042927	4.8
Trimethylamine N-Oxide	75.068414	1.44
Tryptophan	204.089878	6.16
γ-Aminobutyric acid	103.063329	1.36
10-(Hydroxymethyl)-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one	224.07972	4.82
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid	264.14735	6.53
2-Amino-3-methoxybenzoic acid	167.05811	4.112
2-Amino-4-methylpyrimidine	109.06397	1.132
2'-Deoxyadenosine	251.1017	5.462
4-[2-(1H-indol-3-yl)ethyl]morpholine-3,5-dione	258.1004	6.485
5-Methylcytosine	125.0589	4.82
6beta-Naltrexol-d3	346.19652	4.234
6-Methoxyquinoline	159.0684	5.262
ALK_1	330.22677	5.238
ALK_2	330.22676	5.57
APH	323.15938	2.928
APK	314.19542	4.366
Aspartame_3	294.12162	6.818
DLK_1	374.21641	4.829
DLK_2	374.21662	2.367
DPK	358.18528	5.075
Ecgonine	185.10514	2.294
EKK	403.24321	4.511
FLK_1	406.25821	6.078
FLK_2	406.25809	6.736
FPH	399.19079	5.838
GLK	316.21113	4.932
Glycylproline_1	172.08471	1.95
Glycylproline_2	172.0847	3.133
GNK	317.16998	4.864
IKK	387.28455	2.158
INH	382.19656	4.457
IPH	365.20639	5.4
IPK	356.24244	5.25
Ketamine	237.09192	6.675
KLK	387.28475	2.741
KMK	405.24119	1.692
L-Alanine methyl ester	103.06331	4.603
Leucylproline_1	228.14732	5.857
Leucylproline_2	228.14733	6.081
LLK_1	372.2737	5.566
LLK_2	372.27374	5.743
LLK_3	372.27374	5.927
LLK_4	372.27372	6.609
LNK_1	373.23253	2.067
LNK_2	373.23259	4.753
Methyl isonicotinate	137.04768	3.115
N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide	328.14241	6.589
N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine	185.09862	1.609
N3,N4-Dimethyl-L-arginine	202.14269	1.756
Prolylleucine	228.14734	2.752
QLK	387.24828	4.623
RLK_1	415.29082	4.179
RLK_2	415.29092	4.582
SLK_1	346.22166	2.111
SLK_2	346.2216	4.427
SLK_3	346.22168	4.607
SLK_4	346.22175	5.047
Tiglic acid	100.05239	2.155
TLK	360.23731	4.458
Trigonelline	137.04771	1.508
VLK_1	358.25803	4.951
VLK_2	358.25804	5.108
VNK_1	359.21676	1.797
VNK_2	359.21677	2.009
WLH	454.23292	6.181
α-Aspartylphenylalanine	280.10591	6.287
Υ-Glutamylcysteine	250.06231	2.07
Υ-L-Glutamyl-L-glutamic acid	276.09576	1.62
METABOLITES_END
#END