#METABOLOMICS WORKBENCH clambert_20240808_013338 DATATRACK_ID:5086 STUDY_ID:ST003403 ANALYSIS_ID:AN005584 PROJECT_ID:PR002107
VERSION             	1
CREATED_ON             	August 14, 2024, 9:04 am
#PROJECT
PR:PROJECT_TITLE                 	The double-edged role of FASII regulator FabT in Streptococcus pyogenes
PR:PROJECT_TITLE                 	infection
PR:PROJECT_TYPE                  	MS quantitative analysis
PR:PROJECT_SUMMARY               	In Streptococcus pyogenes, the type II fatty acid (FA) synthesis pathway FASII
PR:PROJECT_SUMMARY               	is feedback-controlled by the FabT repressor. A FabT mutation leads to FASII
PR:PROJECT_SUMMARY               	dysregulation, FAs membrane modification and bacterial growth defect in the
PR:PROJECT_SUMMARY               	presence of eukaryotic cells and their supernatant. We try to understand the
PR:PROJECT_SUMMARY               	consequences on bacteria metabolism.
PR:INSTITUTE                     	INSERM
PR:DEPARTMENT                    	U1016
PR:LABORATORY                    	Institut Cochin - Bacteria and perinatality team
PR:LAST_NAME                     	Lambert
PR:FIRST_NAME                    	Clara
PR:ADDRESS                       	24 rue Méchain 75014 Paris
PR:EMAIL                         	clara.lambert@ibcp.fr
PR:PHONE                         	+33134652168
PR:PUBLICATIONS                  	The double-edged role of FASII regulator FabT in Streptococcus pyogenes
PR:PUBLICATIONS                  	infection
#STUDY
ST:STUDY_TITLE                   	The double-edged role of FASII regulator FabT in Streptococcus pyogenes
ST:STUDY_TITLE                   	infection - Metabolomics
ST:STUDY_SUMMARY                 	In Streptococcus pyogenes, the type II fatty acid (FA) synthesis pathway FASII
ST:STUDY_SUMMARY                 	is feedback-controlled by the FabT repressor. A FabT mutation leads to bacterial
ST:STUDY_SUMMARY                 	growth defect in the presence of eukaryotic cells and their supernatant. We
ST:STUDY_SUMMARY                 	investigated a possible metabolic basis for the mFabT growth defect, which could
ST:STUDY_SUMMARY                 	reflect an incapacity to use cell-secreted products for growth. We used a
ST:STUDY_SUMMARY                 	metabolomics approach to assess metabolites that are differentially consumed by
ST:STUDY_SUMMARY                 	mFabT compared to the WT strain, cultivated in the presence of non-infected
ST:STUDY_SUMMARY                 	endometrial cells supernatants (HEC-1-A cells). HEC-1-A supernatants were
ST:STUDY_SUMMARY                 	inoculated or not with WT or mFabT strains during 8 or 16 h. The metabolite
ST:STUDY_SUMMARY                 	composition of these supernatants was analyzed by Proteigene
ST:STUDY_SUMMARY                 	(https://proteigene.com) using MxP® Quant 500 kit (Biocrates) by two analytical
ST:STUDY_SUMMARY                 	methods, LC-MS/MS for small molecules and FIA-MS/MS for lipids. This analysis
ST:STUDY_SUMMARY                 	was repeated on 3 independent series of supernatants. These analyses have a
ST:STUDY_SUMMARY                 	defined detection threshold (LOD) for each family of metabolite. You can found
ST:STUDY_SUMMARY                 	in attachment the raw folders and sample informations.
ST:INSTITUTE                     	INSERM
ST:DEPARTMENT                    	U1016
ST:LABORATORY                    	Institut Cochin - Bacteria and perinatality team
ST:LAST_NAME                     	Lambert
ST:FIRST_NAME                    	Clara
ST:ADDRESS                       	24 rue Méchain 75014 Paris
ST:EMAIL                         	clara.lambert@ibcp.fr
ST:PHONE                         	+33134652168
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Streptococcus pyogenes
SU:GENOTYPE_STRAIN               	M28PF1
SU:GENDER                        	Not applicable
#FACTORS
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	1043481146	SN_1	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected	Sample type=Conditioned supernatants (SN); RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_23_0_1_1_00_1043481146; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_23_1_1_1_00_1043481146; RAW_FILE_NAME(FIA_FIA1)=MXP500F-0-5702_1043481437_23_0_1_1_00_1043481146; RAW_FILE_NAME(FIA_FIA2)=MXP500F-0-5702_1043481437_23_1_1_1_00_1043481146
SUBJECT_SAMPLE_FACTORS           	1043481229	SN_2	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected	Sample type=Conditioned supernatants (SN); RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_60_0_1_1_00_1043481229; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_60_1_1_1_00_1043481229; RAW_FILE_NAME(FIA_FIA1)=MXP500F-0-5702_1043481437_60_0_1_1_00_1043481229; RAW_FILE_NAME(FIA_FIA2)=MXP500F-0-5702_1043481437_60_1_1_1_00_1043481229
SUBJECT_SAMPLE_FACTORS           	1043481301	SN_3	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected	Sample type=Conditioned supernatants (SN); RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_46_0_1_1_00_1043481301; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_46_1_1_1_00_1043481301; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_46_0_1_1_00_1043481301; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_46_1_1_1_00_1043481301
SUBJECT_SAMPLE_FACTORS           	1043481184	SN inoculated WT-8h_1	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 8h	Sample type=SN inoculated with WT strain 8 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_95_0_1_1_00_1043481184; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_95_1_1_1_00_1043481184; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_95_0_1_1_00_1043481184; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_95_1_1_1_00_1043481184
SUBJECT_SAMPLE_FACTORS           	1043481267	SN inoculated WT-8h_2	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 8h	Sample type=SN inoculated with WT strain 8 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_72_0_1_1_00_1043481267; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_72_1_1_1_00_1043481267; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_72_0_1_1_00_1043481267; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_72_1_1_1_00_1043481267
SUBJECT_SAMPLE_FACTORS           	1043481340	SN inoculated WT-8h_3	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 8h	Sample type=SN inoculated with WT strain 8 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_58_0_1_1_00_1043481340; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_58_1_1_1_00_1043481340; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_58_0_1_1_00_1043481340; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_58_1_1_1_00_1043481340
SUBJECT_SAMPLE_FACTORS           	1043481199	SN inoculated mFabT-8h_1	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 8h	Sample type=SN inoculated with mFabT strain  8 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_36_0_1_1_00_1043481199; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_36_1_1_1_00_1043481199; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_36_0_1_1_00_1043481199; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_36_1_1_1_00_1043481199
SUBJECT_SAMPLE_FACTORS           	1043481271	SN inoculated mFabT-8h_2	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 8h	Sample type=SN inoculated with mFabT strain  8 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_94_0_1_1_00_1043481271; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_94_1_1_1_00_1043481271; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_94_0_1_1_00_1043481271; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_94_1_1_1_00_1043481271
SUBJECT_SAMPLE_FACTORS           	1043481354	SN inoculated mFabT-8h_3	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 8h	Sample type=SN inoculated with mFabT strain  8 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_47_0_1_1_00_1043481354; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_47_1_1_1_00_1043481354; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_47_0_1_1_00_1043481354; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_47_1_1_1_00_1043481354
SUBJECT_SAMPLE_FACTORS           	1043481200	SN inoculated WT-16h_1	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 16h	Sample type=SN inoculated with WT strain 16 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_48_0_1_1_00_1043481200; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_48_1_1_1_00_1043481200; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_48_0_1_1_00_1043481200; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_48_1_1_1_00_1043481200
SUBJECT_SAMPLE_FACTORS           	1043481286	SN inoculated WT-16h_2	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 16h	Sample type=SN inoculated with WT strain 16 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_71_0_1_1_00_1043481286; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_71_1_1_1_00_1043481286; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_71_0_1_1_00_1043481286; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_71_1_1_1_00_1043481286
SUBJECT_SAMPLE_FACTORS           	1043481369	SN inoculated WT-16h_3	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 16h	Sample type=SN inoculated with WT strain 16 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_10_0_1_1_00_1043481369; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_10_1_1_1_00_1043481369; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_10_0_1_1_00_1043481369; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_10_1_1_1_00_1043481369
SUBJECT_SAMPLE_FACTORS           	1043481214	SN inoculated mFabT-16h_1	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 16h	Sample type=SN inoculated with mFabT strain 16 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_84_0_1_1_00_1043481214; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_84_1_1_1_00_1043481214; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_84_0_1_1_00_1043481214; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_84_1_1_1_00_1043481214
SUBJECT_SAMPLE_FACTORS           	1043481291	SN inoculated mFabT-16h_2	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 16h	Sample type=SN inoculated with mFabT strain 16 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_82_0_1_1_00_1043481291; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_82_1_1_1_00_1043481291; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_82_0_1_1_00_1043481291; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_82_1_1_1_00_1043481291
SUBJECT_SAMPLE_FACTORS           	1043481373	SN inoculated mFabT-16h_3	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 16h	Sample type=SN inoculated with mFabT strain 16 h; RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_35_0_1_1_00_1043481373; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_35_1_1_1_00_1043481373; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_35_0_1_1_00_1043481373; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_35_1_1_1_00_1043481373
SUBJECT_SAMPLE_FACTORS           	1043481422	RPMI_1	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected Non treated	Sample type=Infection medium (RPMI); RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_45_0_1_1_00_1043481422; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_45_1_1_1_00_1043481422; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_45_0_1_1_00_1043481422; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_45_1_1_1_00_1043481422
SUBJECT_SAMPLE_FACTORS           	1043481422	RPMI_2	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected Non treated	Sample type=Infection medium (RPMI); RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_33_0_1_1_00_1043481422; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_33_1_1_1_00_1043481422; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_33_0_1_1_00_1043481422; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_33_1_1_1_00_1043481422
SUBJECT_SAMPLE_FACTORS           	1043481422	RPMI_3	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected Non treated	Sample type=Infection medium (RPMI); RAW_FILE_NAME(LCMS_Pos)=MXP500L-0-5712_1043481388_21_0_1_1_00_1043481422; RAW_FILE_NAME(LCMS_Neg)=MXP500L-0-5712_1043481388_21_1_1_1_00_1043481422; RAW_FILE_NAME(FIA_FIA1)=MXP500L-0-5712_1043481437_21_0_1_1_00_1043481422; RAW_FILE_NAME(FIA_FIA2)=MXP500L-0-5712_1043481437_21_1_1_1_00_1043481422
#COLLECTION
CO:COLLECTION_SUMMARY            	HEC-1-A supernatants were inoculated or not with WT or mFabT strains during 8 or
CO:COLLECTION_SUMMARY            	16 h. The metabolite composition of these supernatants was analyzed by
CO:COLLECTION_SUMMARY            	Proteigene (https://proteigene.com) using MxP® Quant 500 kit (Biocrates) by two
CO:COLLECTION_SUMMARY            	analytical methods, LC-MS/MS for small molecules and FIA-MS/MS for lipids. This
CO:COLLECTION_SUMMARY            	analysis was repeated on 3 independent series of supernatants. These analyses
CO:COLLECTION_SUMMARY            	have a defined detection threshold (LOD) for each family of metabolite. You can
CO:COLLECTION_SUMMARY            	found in attachment the raw folders and sample informations.
CO:SAMPLE_TYPE                   	Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY             	HEC-1-A supernatants were inoculated or not with WT or mFabT strains during 8 or
TR:TREATMENT_SUMMARY             	16 h.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	HEC-1-A supernatants were inoculated or not with WT or mFabT strains during 8 or
SP:SAMPLEPREP_SUMMARY            	16 h. The metabolite composition of these supernatants was analyzed by
SP:SAMPLEPREP_SUMMARY            	Proteigene (https://proteigene.com) using MxP® Quant 500 kit (Biocrates) by two
SP:SAMPLEPREP_SUMMARY            	analytical methods, LC-MS/MS for small molecules and FIA-MS/MS for lipids. This
SP:SAMPLEPREP_SUMMARY            	analysis was repeated on 3 independent series of supernatants. These analyses
SP:SAMPLEPREP_SUMMARY            	have a defined detection threshold (LOD) for each family of metabolite.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Exion LC AD
CH:COLUMN_NAME                   	Biocrates MxP500 column (50 x 2.1 mm)
CH:SOLVENT_A                     	100% water; 0.2% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.2% formic acid
CH:FLOW_GRADIENT                 	0.8ml/min: 0-0.25min: 0%B, 0.25-1.5min: 12%B, 1.5-2.7min: 17.5%B, 2.7-4min:
CH:FLOW_GRADIENT                 	50%B, 4-4.5min: 100%B, 1ml/min: 4.5-4.7min: 100%B, 4.7-5.0min: 100%B,
CH:FLOW_GRADIENT                 	5.0-5.1min: 100%B, 0.8ml/min: 5.1-5.8min: 100%B
CH:FLOW_RATE                     	0.8 mL/min
CH:COLUMN_TEMPERATURE            	50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	MELISA
#MS
MS:INSTRUMENT_NAME               	SCIEX QTRAP 6500+
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	MS acquisition Comments:Ion Mode was Positive and Negative mode. Software :
MS:MS_COMMENTS                   	MetIDQ version Oxygen-DB110-3005
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	µM
MS_METABOLITE_DATA_START
Samples	SN_1	SN_2	SN_3	SN inoculated WT-8h_1	SN inoculated WT-8h_2	SN inoculated WT-8h_3	SN inoculated mFabT-8h_1	SN inoculated mFabT-8h_2	SN inoculated mFabT-8h_3	SN inoculated WT-16h_1	SN inoculated WT-16h_2	SN inoculated WT-16h_3	SN inoculated mFabT-16h_1	SN inoculated mFabT-16h_2	SN inoculated mFabT-16h_3	RPMI_1	RPMI_2	RPMI_3
Factors	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 8h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 8h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 8h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 8h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 8h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 8h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 16h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 16h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with WT during 16h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 16h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 16h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Inoculated with mFabT during 16h	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected Non treated	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected Non treated	Sample source:Supernatants of HEC-1-A cancer cells | Treatment:Non infected Non treated
Trigonelline	0.05	0.045	0.03	0.07	0.035	0.026	0.039	0.06	0.072	0.073	0.069	0.067	0.04	0.052	0.052	0.029	0.029	0.047
TMAO	0.071	0.032	0.036	0.014	0.067	0.036	0.119	0.031	0.086	0.038	0.038	0.045	0.039	0.049	0.042	0.09	0.093	0.044
Ala	38.2	37	39.9	37.4	30.5	39.2	37.7	36.7	38.1	37.1	31.9	39	35.1	31.5	36.6	1.28	1.31	1.31
Arg	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity	Infinity
Asn	375	375	353	392	328	381	394	378	352	371	351	381	341	301	304	290	242	320
Asp	155	158	154	162	165	168	170	175	164	211	163	183	174	182	189	121	103	134
Cys	606	667	590	796	592	582	648	707	621	696	553	636	713	536	530	487	454	480
Gln	4.13	5.16	4.55	3.44	1.78	3.24	2.88	1.75	1.6	1.58	2.6	2.17	1.42	1.4	1.44	1.41	1.41	1.41
Glu	195	190	182	197	172	196	210	191	182	219	184	196	184	162	174	108	90.6	115
Gly	180	180	173	185	164	180	185	186	175	190	167	181	172	160	165	104	90	115
His	85.5	86.4	82.5	93.6	83.5	89.6	91.8	91.3	87.5	92.1	82.4	89.9	83.4	80	82.1	66.9	56.6	73.3
Ile	344	357	333	369	328	365	357	367	348	374	330	371	332	307	328	305	255	332
Leu	325	334	321	361	311	349	349	372	337	363	320	359	322	314	323	298	243	319
Lys	200	199	197	213	188	210	211	218	200	216	195	214	190	183	187	160	133	169
Met	60.2	59.5	58.6	63.6	55.7	63.9	63.8	64.7	61.4	66.6	57.5	63.5	59.2	56.4	58.7	45.9	39.5	51.1
Phe	84.3	87.5	86.8	93.6	80.9	89	89.1	92.6	86.2	94.7	84.4	92.2	82.6	80.3	81.2	67.5	59.4	76.4
Pro	159	161	154	169	152	165	165	173	163	169	155	173	155	148	153	127	107	136
Ser	198	210	200	226	196	217	224	229	215	223	206	220	202	192	198	215	183	228
Thr	164	167	158	172	156	173	170	172	169	177	155	173	158	151	153	130	109	140
Trp	12.8	12.4	12.1	13.2	11.6	12.8	13	12.8	12.7	13.6	11.5	13.1	11.9	11.3	12	10.3	8.48	11.4
Tyr	97.8	98.9	95.6	103	92.4	103	105	105	99.8	108	94	105	93.8	90.6	93.8	77.2	66.1	83.4
Val	145	146	144	154	135	153	151	157	145	156	142	153	138	135	142	127	106	133
1-Met-His	0.352	0.362	0.358	0.373	0.339	0.399	0.358	0.385	0.369	0.368	0.333	0.353	0.364	0.327	0.331	0.268	0.246	0.31
3-Met-His	0.042	0.031	0.039	0.041	0.036	0.046	0.048	0.048	0.042	0.05	0.034	0.026	0.041	0.035	0.035	0.025	0.024	0.03
5-AVA	0.015	0.014	0.012	0.014	0.012	0.013	0.012	0.398	0.015	0.013	0.013	0.014	0.012	0.012	0.011	0.012	0.012	0.009
AABA	0.153	0.159	0.151	0.154	0.147	0.151	0.156	0.183	0.147	0.161	0.146	0.155	0.147	0.148	0.151	0.15	0.166	0.154
Ac-Orn	0.015	0.006	0.023	0.022	0.042	0.012	0.017	0.028	0.024	0.01	0.024	0.023	0.016	0.01	0.014	0.012	0.026	0.008
ADMA	0.166	0.136	0.136	0.155	0.127	0.138	0.15	0.139	0.139	0.159	0.133	0.149	0.147	0.138	0.132	0	0.005	0
alpha-AAA	0.474	0.39	0.387	0.441	0.321	0.358	0.466	0.376	0.347	0.485	0.349	0.373	0.42	0.306	0.319	0.002	0.005	0.007
Anserine	0.029	0.037	0.03	0.036	0.03	0.033	0.029	0.038	0.029	0.031	0.034	0.029	0.031	0.035	0.036	0.033	0.031	0.032
BABA	0.009	0.009	0.011	0.017	0.012	0.017	0.014	0.012	0.015	0.016	0.013	0.012	0.011	0.011	0.011	0.005	0.005	0.008
Betaine	4.73	4.33	4.37	4.7	4.04	4.36	4.53	4.55	4.34	4.7	4.16	4.36	3.66	3.95	4.41	3.81	4.39	4.19
c4-OH-Pro	0.159	0.222	0.202	0.179	0.245	0.257	0.244	0.234	0.141	0.242	0.203	0.224	0.105	0.134	0.184	0.132	0.138	0.195
Carnosine	0.056	0.055	0.059	0.057	0.056	0.057	0.057	0.058	0.054	0.057	0.057	0.058	0.055	0.055	0.058	0.055	0.056	0.056
Cit	0.306	0.342	0.301	0.28	0.305	0.294	0.288	0.331	0.311	0.558	0.312	0.328	0.466	0.55	0.617	0.329	0.293	0.303
Creatinine	1.72	1.29	1.67	1.28	1.54	1.51	1.32	1.6	1.57	1.56	1.71	1.68	1.5	1.5	1.68	1.39	1.48	1.56
Cystine	199	208	198	191	193	215	215	199	221	216	208	229	179	190	206	158	96.9	177
DOPA	0.078	0.073	0.071	0.083	0.076	0.086	0.078	0.094	0.097	0.086	0.081	0.095	0.078	0.089	0.085	0.061	0.06	0.062
HArg	0.007	0.008	0.005	0.001	0.001	0.006	0.009	0.008	0.005	0.002	0.006	0.004	0.007	0.005	0.002	0.006	0.006	0.002
HCys	2.53	2.59	2.37	2.57	2.25	2.44	2.39	2.32	2.23	2.43	1.83	2.32	2.35	1.94	2.07	1.42	1.59	1.53
Kynurenine	1.4	1.5	1.44	1.53	1.44	1.52	1.55	1.63	1.42	1.59	1.45	1.61	1.36	1.43	1.39	1.1	0.87	1.21
Met-SO	34.1	35.2	33.7	37	34.4	36.9	36.5	37.4	36	36.8	34.4	37.4	33.4	32.5	32.9	29	24.4	31
Nitro-Tyr	0.102	0.11	0.113	0.094	0.091	0.114	0.1	0.108	0.107	0.105	0.102	0.086	0.102	0.092	0.104	0.094	0.088	0.093
Orn	12.7	11.9	10.4	11.9	9.9	9.92	11.8	11.4	10.2	12.1	9.94	10.1	11.1	9.26	9.11	0.485	0.545	0.575
PAG	0.055	0.074	0.049	0.058	0.074	0.125	0.152	0.091	0.056	0.115	0.073	0.116	0.074	0.063	0.128	0.074	0.106	0.047
PheAlaBetaine	0.006	0.006	0.005	0.007	0.006	0.007	0.007	0.005	0.006	0.006	0.007	0.007	0.006	0.006	0.005	0.006	0.007	0.007
ProBetaine	0.157	0.16	0.166	0.159	0.16	0.159	0.163	0.162	0.163	0.161	0.159	0.156	0.164	0.157	0.162	0.153	0.152	0.161
Sarcosine	0.072	0.072	0.08	0.074	0.068	0.072	0.071	0.085	0.066	0.074	0.063	0.079	0.066	0.067	0.068	0.063	0.056	0.059
SDMA	0.033	0.032	0.028	0.035	0.028	0.036	0.035	0.035	0.03	0.033	0.032	0.028	0.032	0.031	0.031	0.01	0.01	0.01
t4-OH-Pro	149	147	144	158	137	149	153	158	148	157	144	157	146	139	145	114	95.1	119
Taurine	0.772	1.07	0.833	0.76	0.993	0.804	0.798	1.23	0.791	0.802	0.946	0.858	0.69	0.973	0.751	0.16	0.164	0.165
TrpBetaine	0.007	0.01	0.02	0.01	0.006	0.01	0.008	0.012	0.009	0.012	0.011	0.011	0.008	0.007	0.005	0.004	0.013	0.013
CA	0.005	0.007	0.004	0.009	0.008	0.007	0.006	0.027	0.006	0.007	0.006	0.005	0.005	0.008	0.007	0.014	0.007	0.008
CDCA	0.004	0.076	0.063	0	0.009	0.029	0.037	0.008	0.059	0.013	0.007	0.014	0.012	0.008	0.013	0.009	0.004	0.034
DCA	0.003	0.002	0.003	0.001	0.004	0.004	0.003	0	0.003	0.002	0.002	0.005	0.004	0.004	0.004	0.009	0.005	0.003
GCA	0.022	0.023	0.016	0.012	0.013	0.012	0.013	0.017	0.019	0.01	0.017	0.019	0.015	0.01	0.019	0.025	0.017	0.016
GCDCA	0.002	0.001	0.001	0.003	0.001	0.002	0.001	0.001	0.002	0.002	0.002	0.001	0.001	0.001	0.002	0.001	0	0.001
GDCA	0.001	0.001	0.001	0.001	0.002	0.002	0.001	0	0.001	0.002	0.001	0.002	0.002	0.001	0	0.001	0.002	0.001
GLCA	0.001	0.001	0.001	0.001	0.001	0.002	0.002	0.002	0.001	0.002	0.002	0.001	0.001	0.002	0.001	0.001	0.002	0.001
GLCAS	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
GUDCA	0.013	0.009	0.01	0.016	0.002	0.017	0.003	0.004	0.013	0.003	0.016	0.012	0.004	0.015	0.011	0.004	0.01	0.016
TCA	0.088	0.094	0.088	0.099	0.088	0.096	0.089	0.093	0.094	0.096	0.087	0.089	0.09	0.082	0.09	0.078	0.074	0.081
TCDCA	0.007	0.006	0.008	0.001	0.008	0.009	0.007	0.004	0.006	0.008	0.001	0.007	0.007	0.007	0.01	0.005	0.008	0.007
TDCA	0.001	0	0	0.001	0.001	0	0	0.001	0.001	0.001	0	0.001	0.001	0	0.001	0.001	0.001	0
TLCA	0.001	0.001	0.001	0.001	0.001	0.001	0.001	0.001	0.001	0.001	0.001	0.001	0.001	0	0.001	0	0.001	0.001
TMCA	0	0	0	0.001	0	0	0.001	0.001	0.001	0.001	0.001	0	0	0.001	0	0.001	0.001	0
beta-Ala	5.7	7.11	5.07	6.1	6.92	4.57	5.99	7.23	5.33	6.29	6.41	4.6	6	6.04	4.99	1.36	1.39	1.33
Dopamine	0.1	0.105	0.108	0.107	0.096	0.102	0.101	0.098	0.103	0.102	0.101	0.101	0.099	0.099	0.106	0.096	0.104	0.103
GABA	0.05	0.059	0.041	0.051	0.05	0.054	0.06	0.084	0.047	0.052	0.048	0.057	0.048	0.042	0.046	0.033	0.039	0.042
Histamine	0.173	0.172	0.174	0.175	0.171	0.173	0.173	0.247	0.173	0.175	0.172	0.175	0.171	0.171	0.172	0.173	0.166	0.173
PEA	0	0	0	0	0	0	0	0.027	0	0	0	0	0	0	0	0	0	0
Putrescine	0.026	0.021	0.033	0.023	0.016	0.034	0.022	0.508	0.031	0.021	0.016	0.036	0.019	0.021	0.023	0.075	0.036	0.021
Serotonin	0.016	0.016	0.016	0.015	0.014	0.015	0.015	0.015	0.016	0.015	0.016	0.014	0.015	0.018	0.016	0.014	0.015	0.015
Spermidine	0.09	0.093	0.097	0.088	0.088	0.093	0.088	0.089	0.087	0.087	0.089	0.092	0.086	0.087	0.088	0.092	0.09	0.09
Spermine	0.099	0.099	0.102	0.095	0.096	0.097	0.09	0.096	0.097	0.095	0.085	0.097	0.094	0.095	0.099	0.094	0.097	0.097
AconAcid	0.083	0.068	0.071	0.073	0.061	0.079	0.073	0.077	0.075	0.078	0.072	0.072	0.067	0.069	0.065	0.05	0.051	0.047
DiCA(12:0)	0.083	0.058	0.118	0.137	0.085	0.096	0.068	0.151	0.12	0.083	0.09	0.117	0.109	0.062	0.068	0.055	0.118	0.113
DiCA(14:0)	0.072	0.073	0.061	0.07	0.065	0.078	0.054	0.067	0.054	0.05	0.042	0.063	0.048	0.065	0.065	0.045	0.055	0.046
HipAcid	0.596	0.428	0.351	0.441	0.198	0.403	0.28	0.414	0.124	0.261	0.298	0.253	0.271	0.41	0.433	0.24	0.441	0.478
Lac	2443	2503	2419	2393	2356	2300	2506	2655	2429	2826	2220	2443	2540	2739	2608	40.8	49.7	61.2
OH-GlutAcid	0.222	0.236	0.205	0.245	0.212	0.206	0.225	0.24	0.228	0.236	0.207	0.22	0.201	0.209	0.196	0.164	0.152	0.172
Suc	0.44	0.418	0.408	0.454	0.426	0.443	0.388	0.485	0.443	0.454	0.413	0.38	0.392	0.363	0.389	0.4	0.37	0.32
p-Cresol-SO4	0.013	0.016	0.012	0.016	0.012	0.015	0.032	0.011	0.014	0.015	0.014	0.025	0.014	0.01	0.017	0.008	0.019	0.013
AbsAcid	0.012	0.012	0.011	0.008	0.012	0.016	0.011	0.007	0.017	0.006	0.024	0.017	0.006	0.011	0.019	0.014	0.003	0.016
Cortisol	0.035	0.03	0.024	0.031	0.025	0.022	0.017	0.027	0.021	0.032	0.022	0.032	0.026	0.019	0.018	0.022	0.019	0.023
Cortisone	0.053	0.049	0.029	0.041	0.042	0.043	0.041	0.036	0.032	0.035	0.041	0.043	0.045	0.036	0.044	0.039	0.042	0.039
DHEAS	0.014	0.013	0.012	0.013	0.012	0.012	0.012	0.012	0.013	0.014	0.013	0.012	0.013	0.012	0.014	0.013	0.013	0.012
3-IAA	0.129	0.104	0.09	0.081	0.089	0.114	0.09	0.074	0.113	0.091	0.078	0.085	0.089	0.08	0.1	0.095	0.093	0.129
3-IPA	0.013	0.011	0.013	0.008	0.009	0.013	0.008	0.017	0.011	0.011	0.01	0.011	0.008	0.009	0.012	0.011	0.011	0.01
Ind-SO4	0.004	0.001	0.003	0.003	0.004	0.004	0.003	0.009	0.001	0.004	0.007	0.006	0.005	0.003	0.005	0.003	0.003	0.008
Indole	106	93.8	98.8	102	96.9	88.7	102	106	75.4	107	90.9	94.8	92.2	69.5	83.2	96.7	85.2	89.3
Hypoxanthine	0.171	0.248	0.186	0.148	0.07	0.092	0.122	0.078	0.087	0.078	0.143	0.085	0.075	0.068	0.063	0.044	0.056	0.062
Xanthine	0.338	0.374	0.317	0.305	0.106	0.241	0.281	0.137	0.102	0.097	0.26	0.182	0.082	0.067	0.087	0.055	0.069	0.057
H1	9672	9746	9962	10393	9172	10093	10243	9859	10215	10244	9217	10213	9411	8581	8967	8212	6915	8642
Choline	13.1	13.3	13.1	14.4	12.7	13.7	14.1	14.4	13.5	14	12.7	14.4	13.2	12.3	12.8	11.2	10.1	12.3
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Class	Limit of detection [µM]
Trigonelline	Alkaloids	0.393
TMAO	Amine Oxides	0.297
Ala	Aminoacids	469
Arg	Aminoacids	81.3
Asn	Aminoacids	102
Asp	Aminoacids	153
Cys	Aminoacids	2084
Gln	Aminoacids	112
Glu	Aminoacids	386
Gly	Aminoacids	103
His	Aminoacids	20.1
Ile	Aminoacids	205
Leu	Aminoacids	377
Lys	Aminoacids	104
Met	Aminoacids	44.6
Phe	Aminoacids	126
Pro	Aminoacids	93.8
Ser	Aminoacids	156
Thr	Aminoacids	116
Trp	Aminoacids	18.5
Tyr	Aminoacids	42.2
Val	Aminoacids	242
1-Met-His	Aminoacids Related	0.073
3-Met-His	Aminoacids Related	0.034
5-AVA	Aminoacids Related	5.02
AABA	Aminoacids Related	13
Ac-Orn	Aminoacids Related	0.559
ADMA	Aminoacids Related	0.379
alpha-AAA	Aminoacids Related	1.15
Anserine	Aminoacids Related	0.205
BABA	Aminoacids Related	0.155
Betaine	Aminoacids Related	72
c4-OH-Pro	Aminoacids Related	2.03
Carnosine	Aminoacids Related	0.209
Cit	Aminoacids Related	18.7
Creatinine	Aminoacids Related	4.62
Cystine	Aminoacids Related	0.315
DOPA	Aminoacids Related	0.206
HArg	Aminoacids Related	0.099
HCys	Aminoacids Related	26.5
Kynurenine	Aminoacids Related	0.285
Met-SO	Aminoacids Related	27.9
Nitro-Tyr	Aminoacids Related	0.235
Orn	Aminoacids Related	27.2
PAG	Aminoacids Related	0.29
PheAlaBetaine	Aminoacids Related	0.015
ProBetaine	Aminoacids Related	0.543
Sarcosine	Aminoacids Related	0.125
SDMA	Aminoacids Related	0.187
t4-OH-Pro	Aminoacids Related	3.76
Taurine	Aminoacids Related	19.3
TrpBetaine	Aminoacids Related	0.03
CA	Bile Acids	0.024
CDCA	Bile Acids	0.074
DCA	Bile Acids	0.011
GCA	Bile Acids	0.072
GCDCA	Bile Acids	0.013
GDCA	Bile Acids	0.008
GLCA	Bile Acids	0.003
GLCAS	Bile Acids	0
GUDCA	Bile Acids	0.009
TCA	Bile Acids	0.109
TCDCA	Bile Acids	0.009
TDCA	Bile Acids	0.002
TLCA	Bile Acids	0.001
TMCA	Bile Acids	0.002
beta-Ala	Biogenic Amines	38
Dopamine	Biogenic Amines	0.322
GABA	Biogenic Amines	11.1
Histamine	Biogenic Amines	0.513
PEA	Biogenic Amines	0.139
Putrescine	Biogenic Amines	0.07
Serotonin	Biogenic Amines	0.077
Spermidine	Biogenic Amines	0.847
Spermine	Biogenic Amines	0.519
AconAcid	Carboxylic Acids	0.143
DiCA(12:0)	Carboxylic Acids	0.238
DiCA(14:0)	Carboxylic Acids	0.173
HipAcid	Carboxylic Acids	1.18
Lac	Carboxylic Acids	2664
OH-GlutAcid	Carboxylic Acids	0.575
Suc	Carboxylic Acids	13.3
p-Cresol-SO4	Cresols	0.01
AbsAcid	Hormones	0.087
Cortisol	Hormones	0.122
Cortisone	Hormones	0.204
DHEAS	Hormones	0.04
3-IAA	Indoles Derivatives	0.336
3-IPA	Indoles Derivatives	0.081
Ind-SO4	Indoles Derivatives	0.014
Indole	Indoles Derivatives	353
Hypoxanthine	Nucleobases Related	5.36
Xanthine	Nucleobases Related	2.64
H1	Sugars	529
Choline	Vitamins & Cofactors	10.3
METABOLITES_END
#END