#METABOLOMICS WORKBENCH tcavallo_20160901_104750 DATATRACK_ID:717 STUDY_ID:ST000457 ANALYSIS_ID:AN000716 PROJECT_ID:PR000353
VERSION             	1
CREATED_ON             	September 8, 2016, 12:54 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics of Mice Cohousing and Microbiota Transfer
PR:PROJECT_SUMMARY               	"Metabolomics analysis was performed on twelve mice serum samples from Dr.
PR:PROJECT_SUMMARY               	Martin Blaser's laboratory at NYU school of medicine. Serum from week 15 mice
PR:PROJECT_SUMMARY               	were analyzed: (a) mice received low-dose antibiotics until week 4 (STAT), (b)
PR:PROJECT_SUMMARY               	mice received no antibiotics (control), (c) mice received low dose antibiotics
PR:PROJECT_SUMMARY               	(STAT) and then cohoused with control animals (STAT-coho), (d) mice received no
PR:PROJECT_SUMMARY               	antibiotics and then were cohoused with STAT animals (Control-coho). In this
PR:PROJECT_SUMMARY               	collaboration, we are interested in the metabolic differences among these
PR:PROJECT_SUMMARY               	groups.
PR:INSTITUTE                     	New York University
PR:DEPARTMENT                    	Langone Medical Center
PR:LAST_NAME                     	Blaser
PR:FIRST_NAME                    	Martin
PR:ADDRESS                       	550 First Avenue, BCD 689, New York, NY 10016
PR:EMAIL                         	martin.blaser@nyumc.edu
PR:PHONE                         	646-501-4386
#STUDY
ST:STUDY_TITLE                   	Metabolomics of Mice Cohousing and Microbiota Transfer
ST:STUDY_SUMMARY                 	The mice serum samples were extracted and prepared for a combined flow injection
ST:STUDY_SUMMARY                 	(FIA) and LC-MS/MS assay (Biocrates AbsoluteIDQ® p180 kit). The Biocrates
ST:STUDY_SUMMARY                 	AbsoluteIDQ® p180 kit (Biocrates Life Sciences AG, Innsbruck, Austria) can
ST:STUDY_SUMMARY                 	quantitatively measure ~188 biologically relevant metabolites from five analyte
ST:STUDY_SUMMARY                 	groups (acylcarnitines, amino acids, biogenic amines, glycerophospho- and
ST:STUDY_SUMMARY                 	sphingolipids, and hexoses) on a triple quadrupole mass spectrometer.
ST:INSTITUTE                     	RTI International
ST:DEPARTMENT                    	Discovery-Sciences-Technology (DST)
ST:LABORATORY                    	RTI Regional Comprehensive Metabolomics Resource Core (RTI RCMRC)
ST:LAST_NAME                     	Sumner
ST:FIRST_NAME                    	Susan
ST:ADDRESS                       	3040 E Cornwallis Road, Research Triangle Park, NC 27709
ST:EMAIL                         	ssumner@rti.org
ST:PHONE                         	919-541-7479
ST:NUM_GROUPS                    	4
ST:TOTAL_SUBJECTS                	12
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	S111	Group:Stat	ID=S111_STAT; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_53_0_1_1_00_1010973191.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_53_1_1_1_00_1010973191.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_53_0_1_1_00_1010973191.wiff
SUBJECT_SAMPLE_FACTORS           	-	TP01	Group:Study Total Pool	ID=Study TP; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_65_0_1_1_00_1010973202.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_65_1_1_1_00_1010973202.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_65_0_1_1_00_1010973202.wiff
SUBJECT_SAMPLE_FACTORS           	-	C36	Group:Control-COHO	ID=C36_Control-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_77_0_1_1_00_1010973217.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_77_1_1_1_00_1010973217.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_77_0_1_1_00_1010973217.wiff
SUBJECT_SAMPLE_FACTORS           	-	C35	Group:Control-COHO	ID=C35_Control-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_89_0_1_1_00_1010973221.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_89_1_1_1_00_1010973221.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_89_0_1_1_00_1010973221.wiff
SUBJECT_SAMPLE_FACTORS           	-	S58	Group:STAT-COHO	ID=S58_STAT-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_06_0_1_1_00_1010973236.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_06_1_1_1_00_1010973236.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_06_0_1_1_00_1010973236.wiff
SUBJECT_SAMPLE_FACTORS           	-	C42	Group:Control-COHO	ID=C42_Control-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_30_0_1_1_00_1010973255.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_30_1_1_1_00_1010973255.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_30_0_1_1_00_1010973255.wiff
SUBJECT_SAMPLE_FACTORS           	-	S60	Group:STAT-COHO	ID=S60_STAT-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_42_0_1_1_00_1010973260.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_42_1_1_1_00_1010973260.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_42_0_1_1_00_1010973260.wiff
SUBJECT_SAMPLE_FACTORS           	-	C97	Group:Control	ID=C97_Control; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_54_0_1_1_00_1010973274.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_54_1_1_1_00_1010973274.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_54_0_1_1_00_1010973274.wiff
SUBJECT_SAMPLE_FACTORS           	-	S104	Group:Stat	ID=S104_STAT; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_66_0_1_1_00_1010973289.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_66_1_1_1_00_1010973289.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_66_0_1_1_00_1010973289.wiff
SUBJECT_SAMPLE_FACTORS           	-	C38	Group:Control	ID=C38_Control; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_78_0_1_1_00_1010973293.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_78_1_1_1_00_1010973293.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_78_0_1_1_00_1010973293.wiff
SUBJECT_SAMPLE_FACTORS           	-	TP02	Group:Study Total Pool	ID=Study TP; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_07_0_1_1_00_1010973319.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_07_1_1_1_00_1010973319.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_07_0_1_1_00_1010973319.wiff
SUBJECT_SAMPLE_FACTORS           	-	C94	Group:Control	ID=C94_Control; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_19_0_1_1_00_1010973323.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_19_1_1_1_00_1010973323.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_19_0_1_1_00_1010973323.wiff
SUBJECT_SAMPLE_FACTORS           	-	S56	Group:STAT-COHO	ID=S56_STAT-COHO; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_31_0_1_1_00_1010973338.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_31_1_1_1_00_1010973338.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_31_0_1_1_00_1010973338.wiff
SUBJECT_SAMPLE_FACTORS           	-	TP03	Group:Study Total Pool	ID=Study TP; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_43_0_1_1_00_1010973342.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_43_1_1_1_00_1010973342.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_43_0_1_1_00_1010973342.wiff
SUBJECT_SAMPLE_FACTORS           	-	S54	Group:Stat	ID=S54_STAT; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_55_0_1_1_00_1010973357.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_55_1_1_1_00_1010973357.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_55_0_1_1_00_1010973357.wiff
SUBJECT_SAMPLE_FACTORS           	-	PBS_01	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_13_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_13_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_13_0_1_1_10_11000002.wiff
SUBJECT_SAMPLE_FACTORS           	-	PBS_02	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_25_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_25_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_25_0_1_1_10_11000002.wiff
SUBJECT_SAMPLE_FACTORS           	-	PBS_03	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_37_0_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_37_1_1_1_10_11000002.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_37_0_1_1_10_11000002.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 Cal1	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_49_0_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_49_1_1_1_02_20000611.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_49_0_1_1_02_20000611.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 Cal2	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_61_0_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_61_1_1_1_13_20000612.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_61_0_1_1_13_20000612.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 Cal3	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_73_0_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_73_1_1_1_14_20000613.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_73_0_1_1_14_20000613.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 Cal4	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_85_0_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_85_1_1_1_15_20000614.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_85_0_1_1_15_20000614.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 Cal5	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_02_0_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_02_1_1_1_16_20000615.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_02_0_1_1_16_20000615.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 Cal6	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_14_0_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_14_1_1_1_17_20000616.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_14_0_1_1_17_20000616.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 Cal7	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_26_0_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_26_1_1_1_18_20000617.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_26_0_1_1_18_20000617.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 QC1	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_38_0_1_1_03_493393.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_38_1_1_1_03_493393.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_38_0_1_1_03_493393.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 QC2	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_50_0_1_1_04_493401.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_50_1_1_1_04_493401.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_50_0_1_1_04_493401.wiff
SUBJECT_SAMPLE_FACTORS           	-	p180 QC3	Group:-	ID=-; Biocrates AbsoluteIDQ p180 KIT2 (LCMS) filename=KIT2-0-5404_1010973769_62_0_1_1_05_493415.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- POS) filename=KIT3-0-5404_1010973773_62_1_1_1_05_493415.wiff; Biocrates AbsoluteIDQ p180 KIT3 (FIA- NEG) filename=KIT3-0-5404_1010973773_62_0_1_1_05_493415.wiff
#COLLECTION
CO:COLLECTION_SUMMARY            	Serum was collected via standard operating procedures.
#TREATMENT
TR:TREATMENT_SUMMARY             	STAT - low dose antibiotics until week 4 STAT-COHO -STAT treated mice were
TR:TREATMENT_SUMMARY             	cohoused with Control mice Control-COHO - Control mice were cohoused with STAT
TR:TREATMENT_SUMMARY             	treated mice Control – No antibiotics
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	"Sample Preparation Prior to Biocrates p180 Kit Plate Analysis: Thawed serum
SP:SAMPLEPREP_SUMMARY            	samples were vortexed for 30 seconds. Whole study pooled QC samples were created
SP:SAMPLEPREP_SUMMARY            	by combining 10 µL aliquot from each of the study samples into a 2 mL LoBind
SP:SAMPLEPREP_SUMMARY            	eppendorf tube. This QC pooled sample was then vortexed for 30 sec. Then, three
SP:SAMPLEPREP_SUMMARY            	whole study pooled QC samples of 30 µL each were aliquoted into 2 mL LoBind
SP:SAMPLEPREP_SUMMARY            	eppendorf tubes. Study samples were generated by aliquoting 30 µL from each
SP:SAMPLEPREP_SUMMARY            	original sample vial into 2 mL LoBind eppendorf tubes. For extraction, 1,000 µL
SP:SAMPLEPREP_SUMMARY            	of cold 3:3:2 Acetonitrile:Isopropyl Alcohol:Water (v/v/v) was added to each
SP:SAMPLEPREP_SUMMARY            	tube and vortexed for 5 min at 4 °C. The samples were then centrifuged at 4 °C
SP:SAMPLEPREP_SUMMARY            	and at 14,000 rcf for 2 min. A 450 µL aliquot of the supernatant from each
SP:SAMPLEPREP_SUMMARY            	sample was transferred into pre-labeled 2.0 mL LoBind eppendorf tubes and stored
SP:SAMPLEPREP_SUMMARY            	at -80 °C. Samples were then dried on a lyophilizer overnigh. The residue was
SP:SAMPLEPREP_SUMMARY            	reconstituted in 30 µL of 85:15 Ethanol:Water, v/v, and vortexed. Then, the
SP:SAMPLEPREP_SUMMARY            	samples were centrifuged at 4 °C for 4 min at 16,000 rcf. Biocrates Plate
SP:SAMPLEPREP_SUMMARY            	Preparation: A Biocrates p180 kit was prepared following the AbsoluteIDQ™ p180
SP:SAMPLEPREP_SUMMARY            	Kit metabolomics procedure. Briefly, an internal standard mix was added to 95 of
SP:SAMPLEPREP_SUMMARY            	the 96 wells. Next, zero samples, QC standards and calibration standards were
SP:SAMPLEPREP_SUMMARY            	added to their corresponding wells. The study samples and pooled QC Samples (20
SP:SAMPLEPREP_SUMMARY            	µL) were then added to the appropriate wells and dried for 30 minutes under
SP:SAMPLEPREP_SUMMARY            	nitrogen flow. The plate was derivatized using a 5% phenylisothiocyanate (PITC)
SP:SAMPLEPREP_SUMMARY            	solution in (1:1:1) ethanol:pyridine:water (v/v/v) and, then, incubated for 20
SP:SAMPLEPREP_SUMMARY            	minutes followed by a drying step under nitrogen flow. An extraction solvent (5
SP:SAMPLEPREP_SUMMARY            	mM ammonium acetate in methanol) was added to all wells. The plate was then
SP:SAMPLEPREP_SUMMARY            	shaken and centrifuged. After centrifugation, 150 µL was removed and
SP:SAMPLEPREP_SUMMARY            	transferred to a second 96-well plate (LCMS plate). This second plate was
SP:SAMPLEPREP_SUMMARY            	diluted with 150 µL of HPLC grade water for a subsequent LCMS (MRM analysis)
SP:SAMPLEPREP_SUMMARY            	for measuring amino acids and biogenic amines. All wells in the original plate
SP:SAMPLEPREP_SUMMARY            	were diluted with 400 µL of flow injection analysis (FIA) Running Solvent for a
SP:SAMPLEPREP_SUMMARY            	FIA-MS (MRM analysis) for measuring lipids, acylcarnitines, and hexose.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent 1100
CH:COLUMN_NAME                   	Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	ABI Sciex API 4000 QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Intensity
MS_METABOLITE_DATA_START
Samples	S104	C97	p180 Cal1	TP03	S58	p180 Cal7	C94	S54	PBS_02	p180 Cal4	p180 QC3	TP01	S60	p180 Cal5	S56	PBS_03	C42	C36	S111	TP02	p180 Cal2	PBS_01	C38	p180 QC1	C35	p180 Cal3	p180 QC2	p180 Cal6
Factors	Group:Stat	Group:Control	Group:-	Group:Study Total Pool	Group:STAT-COHO	Group:-	Group:Control	Group:Stat	Group:-	Group:-	Group:-	Group:Study Total Pool	Group:STAT-COHO	Group:-	Group:STAT-COHO	Group:-	Group:Control-COHO	Group:Control-COHO	Group:Stat	Group:Study Total Pool	Group:-	Group:-	Group:Control	Group:-	Group:Control-COHO	Group:-	Group:-	Group:-
C0	30	36.6	0.11	33.6	28.4	0.117	27.4	29.4	0.802	0.106	74.3	28.3	25.8	0.121	29.5	0.807	33.2	24.2	34.7	31.5	0.112	0.854	23.9	32.2	29	0.102	62.1	0.115
C10	0.062	0.069	0.036	0.067	0.069	0.024	0.054	0.067	0.027	0.026	3.33	0.056	0.061	0.025	0.069	0.026	0.056	0.061	0.063	0.066	0.038	0.025	0.058	0.499	0.064	0.037	2.22	0.022
C10:1	0.083	0.091	0.038	0.092	0.118	0.039	0.093	0.091	0.033	0.042	0.077	0.084	0.085	0.037	0.092	0.033	0.074	0.108	0.116	0.096	0.038	0.029	0.095	0.09	0.099	0.048	0.107	0.036
C10:2	0.025	0.028	0.021	0.027	0.028	0.021	0.027	0.027	0.008	0.015	0.028	0.024	0.023	0.02	0.026	0.008	0.025	0.026	0.027	0.026	0.017	0.008	0.026	0.031	0.023	0.02	0.03	0.021
C12	0.038	0.036	0.025	0.044	0.054	0.021	0.038	0.035	0.025	0.022	6.7	0.041	0.031	0.02	0.048	0.025	0.037	0.043	0.043	0.039	0.027	0.022	0.034	0.711	0.047	0.03	4.36	0.021
C12-DC	0.051	0.056	0.057	0.06	0.057	0.048	0.057	0.059	0.053	0.055	0.033	0.054	0.062	0.053	0.056	0.047	0.057	0.056	0.059	0.056	0.058	0.05	0.055	0.046	0.053	0.052	0.042	0.051
C12:1	0.091	0.087	0.037	0.087	0.119	0.026	0.084	0.088	0.031	0.032	0.048	0.082	0.091	0.023	0.086	0.026	0.08	0.105	0.1	0.094	0.034	0.031	0.086	0.054	0.104	0.039	0.062	0.025
C14	0.049	0.052	0.021	0.063	0.079	0.02	0.052	0.05	0.012	0.022	3.92	0.062	0.049	0.019	0.075	0.013	0.048	0.064	0.059	0.059	0.021	0.01	0.05	0.896	0.088	0.019	2.52	0.02
C14:1	0.049	0.037	0.004	0.058	0.071	0.003	0.051	0.043	0.002	0.005	0.058	0.049	0.041	0.004	0.076	0.003	0.035	0.059	0.057	0.049	0.007	0.004	0.04	0.066	0.064	0.003	0.074	0.004
C14:1-OH	0.013	0.011	0.006	0.011	0.014	0.006	0.01	0.011	0.003	0.004	0.021	0.012	0.01	0.006	0.013	0.003	0.01	0.014	0.01	0.015	0.006	0.003	0.01	0.014	0.015	0.007	0.015	0.006
C14:2	0.015	0.013	0.003	0.021	0.028	0.003	0.019	0.018	0.003	0.002	0.017	0.021	0.015	0.002	0.028	0.002	0.015	0.024	0.02	0.019	0.007	0.003	0.018	0.029	0.024	0.006	0.024	0.002
C14:2-OH	0.013	0.015	0.024	0.011	0.013	0.022	0.012	0.012	0.009	0.027	0.011	0.011	0.012	0.023	0.013	0.007	0.011	0.011	0.013	0.015	0.026	0.008	0.01	0.01	0.014	0.033	0.013	0.019
C16	0.133	0.163	0.007	0.151	0.166	0.008	0.126	0.128	0.005	0.005	6.66	0.136	0.133	0.006	0.143	0.005	0.127	0.12	0.131	0.148	0.008	0.004	0.11	0.786	0.203	0.007	4.26	0.007
C16-OH	0.02	0.025	0.006	0.023	0.022	0.006	0.018	0.024	0.002	0.005	0.009	0.018	0.022	0.006	0.023	0.004	0.02	0.018	0.019	0.022	0.005	0.003	0.018	0.008	0.023	0.004	0.01	0.005
C16:1	0.047	0.048	0.051	0.051	0.061	0.044	0.054	0.048	0.017	0.042	0.03	0.047	0.048	0.04	0.058	0.022	0.045	0.053	0.057	0.049	0.05	0.019	0.046	0.038	0.061	0.046	0.039	0.04
C16:1-OH	0.016	0.014	0.005	0.016	0.015	0.007	0.014	0.017	0.006	0.005	0.013	0.015	0.014	0.006	0.012	0.003	0.016	0.014	0.017	0.014	0.005	0.004	0.014	0.012	0.016	0.005	0.016	0.005
C16:2	0.016	0.012	0.009	0.015	0.023	0.007	0.016	0.012	0.004	0.004	0.009	0.017	0.015	0.005	0.018	0.004	0.015	0.019	0.02	0.02	0.007	0.005	0.015	0.01	0.018	0.006	0.008	0.005
C16:2-OH	0.022	0.024	0.015	0.021	0.021	0.018	0.019	0.023	0.016	0.019	0.02	0.019	0.023	0.015	0.02	0.02	0.018	0.023	0.021	0.021	0.02	0.017	0.019	0.023	0.025	0.021	0.029	0.016
C18	0.05	0.051	0.008	0.047	0.051	0.007	0.06	0.043	0.004	0.007	3.91	0.039	0.039	0.004	0.049	0.006	0.041	0.034	0.054	0.04	0.005	0.004	0.047	0.806	0.046	0.009	2.37	0.004
C18:1	0.143	0.14	0.021	0.158	0.178	0.004	0.126	0.128	0.01	0.009	0.066	0.131	0.121	0.009	0.168	0.008	0.112	0.146	0.151	0.151	0.014	0.009	0.117	0.086	0.192	0.013	0.09	0.008
C18:1-OH	0.02	0.017	0.016	0.024	0.025	0.017	0.02	0.024	0.012	0.016	0.016	0.02	0.026	0.013	0.025	0.011	0.02	0.025	0.018	0.021	0.018	0.013	0.018	0.017	0.028	0.019	0.015	0.013
C18:2	0.08	0.075	0.006	0.1	0.115	0.004	0.087	0.081	0.005	0.006	0.043	0.078	0.073	0.005	0.104	0.006	0.067	0.083	0.094	0.091	0.007	0.004	0.072	0.049	0.108	0.006	0.051	0.005
C2	10.1	13.6	0.025	14.7	20.7	0.026	12.3	11.2	0.03	0.022	17.3	12.4	8.28	0.019	18.8	0.033	12.1	13.8	16.2	14.5	0.026	0.03	12.1	4.28	11.7	0.032	13	0.024
C3	0.389	0.427	0.009	0.546	0.406	0.011	0.33	0.436	0.012	0.012	7.73	0.463	0.45	0.011	0.59	0.008	0.699	0.61	0.39	0.514	0.008	0.012	0.415	0.722	0.757	0.013	4.97	0.011
C3-DC (C4-OH)	0.054	0.136	0.025	0.126	0.115	0.023	0.13	0.119	0.013	0.017	0.018	0.092	0.057	0.017	0.121	0.012	0.094	0.094	0.114	0.108	0.018	0.009	0.062	0.055	0.145	0.024	0.039	0.016
C3-OH	0.013	0.014	0.008	0.011	0.011	0.011	0.012	0.011	0.011	0.009	0.002	0.01	0.012	0.008	0.012	0.008	0.01	0.01	0.012	0.014	0.009	0.01	0.011	0.008	0.01	0.01	0.006	0.01
C3:1	0.018	0.016	0.008	0.011	0.016	0.006	0.014	0.012	0.008	0.006	0.007	0.011	0.012	0.006	0.013	0.008	0.016	0.017	0.013	0.018	0.007	0.009	0.01	0.009	0.011	0.007	0.008	0.006
C4	0.311	0.42	0.022	0.442	0.448	0.013	0.346	0.354	0.016	0.011	7.13	0.388	0.337	0.012	0.499	0.012	0.651	0.491	0.407	0.423	0.021	0.01	0.324	0.736	0.467	0.022	4.46	0.01
C4:1	0.021	0.024	0.012	0.022	0.024	0.01	0.021	0.017	0.012	0.012	0.027	0.017	0.021	0.011	0.021	0.01	0.021	0.018	0.02	0.023	0.012	0.012	0.018	0.02	0.025	0.012	0.023	0.011
C6 (C4:1-DC)	0.063	0.046	0.033	0.077	0.101	0.031	0.073	0.065	0.011	0.036	3.69	0.069	0.052	0.029	0.095	0.008	0.055	0.08	0.092	0.086	0.036	0.011	0.075	0.38	0.075	0.036	2.33	0.03
C5	0.096	0.103	0.015	0.119	0.1	0.02	0.1	0.101	0.029	0.021	7.97	0.094	0.139	0.014	0.125	0.021	0.139	0.139	0.101	0.125	0.019	0.028	0.083	0.833	0.178	0.019	4.92	0.015
C5-M-DC	0.031	0.036	0.046	0.036	0.037	0.026	0.03	0.036	0.026	0.021	0	0.033	0.037	0.021	0.029	0.026	0.032	0.03	0.037	0.038	0.039	0.028	0.036	0.025	0.032	0.022	0.011	0.022
C5-OH (C3-DC-M)	0.157	0.18	0.194	0.178	0.189	0.135	0.142	0.133	0.239	0.108	0.125	0.142	0.171	0.104	0.169	0.207	0.165	0.148	0.178	0.177	0.141	0.226	0.148	0.148	0.17	0.125	0.155	0.134
C5:1	0.026	0.037	0.04	0.03	0.036	0.032	0.035	0.027	0.023	0.039	0.039	0.025	0.034	0.028	0.037	0.023	0.041	0.046	0.029	0.033	0.038	0.025	0.029	0.045	0.031	0.044	0.041	0.033
C5:1-DC	0.018	0.022	0.008	0.015	0.015	0.004	0.013	0.008	0.006	0.006	0.016	0.013	0.016	0.005	0.017	0.005	0.013	0.015	0.013	0.018	0.008	0.004	0.012	0.011	0.014	0.007	0.012	0.005
C5-DC (C6-OH)	0.014	0.018	0.009	0.018	0.019	0.011	0.012	0.012	0.007	0.012	0.012	0.011	0.018	0.007	0.016	0.007	0.014	0.012	0.016	0.02	0.01	0.007	0.013	0.02	0.022	0.013	0.018	0.01
C6:1	0.015	0.017	0.007	0.014	0.021	0.142	0.015	0.013	0.008	0.032	0.011	0.015	0.014	0.055	0.021	0.008	0.016	0.016	0.017	0.016	0.007	0.007	0.017	0.011	0.015	0.019	0.016	0.091
C7-DC	0.021	0.022	0.013	0.022	0.028	0.008	0.022	0.022	0.006	0.01	0.014	0.019	0.024	0.008	0.019	0.006	0.023	0.026	0.025	0.028	0.011	0.007	0.021	0.017	0.023	0.014	0.018	0.007
C8	0.087	0.076	0.066	0.083	0.084	0.05	0.064	0.083	0.036	0.063	4.89	0.061	0.078	0.053	0.084	0.033	0.066	0.08	0.075	0.084	0.068	0.035	0.072	0.346	0.084	0.065	2.98	0.052
C9	0.008	0.009	0.022	0.007	0.007	0.017	0.009	0.01	0.004	0.017	0.019	0.006	0.008	0.013	0.01	0.006	0.009	0.006	0.008	0.009	0.022	0.006	0.009	0.013	0.008	0.024	0.022	0.013
Ala	333	417	20.8	350	204	1610	337	350	0.148	382	1000	321	324	861	249	0	389	248	277	346	40.2	0.197	234	315	413	190	679	1160
Arg	119	159	5.06	137	122	339	139	119	0.075	107	214	119	121	219	115	0.031	141	108	116	134	9.64	0.157	95	93.7	126	52.1	181	274
Asn	35.3	40.8	5.25	37	23.1	406	33.2	35.5	0.666	104	239	32.1	43.5	209	26.8	0.742	31.9	26.1	24.1	36	9.87	0.649	25.9	17.7	67.1	45.6	138	286
Asp	15.7	11.1	3.52	17.6	9.7	375	10.5	9.38	1.25	92.5	273	11.4	18.3	250	10.2	1.7	19.9	12.1	10.3	17.7	11.8	1.37	13.5	14.8	17.4	53.7	146	279
Cit	58.4	64.6	5.14	61.5	51.5	402	54.9	45.7	0	93.9	269	53.2	56.3	218	55.1	0	65.4	53.7	45.8	56.9	10.2	0.047	46.7	24.9	76.4	47.9	137	288
Gln	548	822	19.5	641	659	1600	606	609	0	403	867	574	516	764	622	0	638	586	523	630	39.5	0	465	303	751	212	677	1230
Glu	46.5	37.5	8.54	51.5	35.8	764	31.8	30.3	0.474	208	517	44.1	55.8	447	29.9	0.476	59.6	45.2	33.6	49.5	20.4	0.584	43.3	179	77.8	106	384	576
Gly	210	220	24.9	217	151	2030	173	204	0	510	1170	192	226	991	179	0	199	193	191	209	48.3	0	147	205	294	260	850	1460
His	53.8	63.7	5.13	63.9	53.4	408	54.2	50.7	0	102	236	55.7	53.5	205	59.4	0	71.7	53.8	55.6	60.8	9.61	0	45.6	67.6	80.1	49.9	181	285
Ile	66.1	94.3	5.03	69.9	53.7	380	65	59.2	0.037	102	241	61.9	72.9	228	74.3	0	76.3	69.8	57.7	70.1	8.92	0.026	43.9	67.1	60.9	51.3	182	290
Leu	105	149	5.49	118	92.2	368	107	96.5	0	93.9	238	101	114	254	117	0	133	113	98	109	8.69	0	74.2	120	96.6	47.1	205	288
Lys	257	351	8.68	254	167	780	250	252	0	213	465	232	285	404	227	0	271	193	233	260	21.3	0	170	176	232	101	390	601
Met	59.7	93.5	4.9	78.9	41.6	372	92.3	131	0.028	106	242	67.5	90	225	55.7	0.019	93.5	58.1	51.9	84.9	9.53	0.718	48.5	22	93.8	47.9	163	301
Orn	49.9	65.4	4.94	46.6	29.6	389	40.5	46.6	0	100	215	41.9	50.7	192	35.6	0	56.1	31.5	33.9	47	10.4	0	27.3	46.7	50.1	48.3	161	320
Phe	53.4	67.9	4.51	68.4	52.9	373	60.6	56	0	103	233	57.2	64.9	229	62.5	0	72.2	61.2	50.2	64.2	9.56	0	45	60.9	85.3	52.9	183	294
Pro	83	109	8.59	95.8	63.5	756	90.9	107	0	238	464	86.9	108	428	78.4	0	116	81.1	65	98.2	17.6	0	64	189	132	110	391	572
Ser	108	133	5.48	122	93.7	388	111	112	0.677	94	235	107	120	225	94.8	0.353	118	100	99.7	115	10	1.72	76.3	71.4	134	43.4	194	299
Thr	135	130	5.16	126	74.9	389	131	115	0.034	86.5	251	111	145	227	107	0	128	106	88.8	121	10.3	0.248	87.8	89.5	127	48.8	177	299
Trp	72.6	75.9	4.78	87.5	59	377	83.5	89.3	0	104	240	76	98.6	209	101	0	84.3	89.3	59.9	84.7	9.54	0	51.8	49.5	97.2	51.4	179	309
Tyr	67.7	86.1	4.74	79.2	48.6	393	71.8	73.5	0	106	251	67.2	93.4	227	72.1	0	83.4	59.6	60	76.1	9.61	0	42.9	70.9	109	50	193	275
Val	149	172	10.5	155	103	757	137	139	0.174	195	438	125	167	419	152	0.164	169	148	119	147	18.8	0.299	107	203	136	98.8	365	631
Ac-Orn	3.27	3.35	0.63	2.84	2.39	39.8	2	3.04	0.333	9.41	20.4	2.9	2.93	20.5	3.2	0.358	3.17	3.2	2.98	2.66	0.727	0.277	1.83	1.82	2.93	5.23	12.5	30.2
ADMA	0.483	0.921	0.343	0.613	0.606	19.5	0.567	0.465	0.023	4.91	15.1	0.703	0.479	10.7	0.585	0.036	0.578	0.48	0.724	0.791	0.345	0.035	0.452	0.381	0.632	2.26	6.68	15.2
alpha-AAA	4.86	4.31	0.91	5.15	4.15	79.9	3.67	4.86	0	19.5	38	4.02	4.82	40.4	4.84	0	5.4	4.73	4.36	4.78	2.2	0	2.93	2.02	4.17	10	25.1	60.1
c4-OH-Pro	0	0	1.04	0	0.285	80.2	0	0	0	20.8	47.8	0	0	38.6	0	0	0	0	0	0	1.84	0	0	4.86	0	10.2	30	60.3
Carnosine	0.701	0.945	0.491	0.946	0.863	40.8	0.806	0.68	0.012	10.5	22.4	0.789	0.746	19.5	0.904	0.015	1.01	0.764	0.78	0.837	0.959	0.011	0.784	0.904	1.26	5.23	14.2	28.9
Creatinine	7.52	8.32	10.9	8.9	4.98	739	6.14	5.26	0	174	595	7.73	6.18	433	6.19	0	8.1	8.71	10.4	8.93	21.5	0	6.35	70.2	8.35	84.6	244	668
DOPA	0.037	0.049	0.52	0.027	0.023	40.4	0.036	0.027	0.053	10.2	22.3	0.064	0.036	19.6	0.028	0.036	0.059	0.057	0.027	0.036	0.919	0.045	0.074	0.978	0.068	5.19	8.37	29.6
Dopamine	0	0	1	0	0	79	0	0	0	19.5	39	0	0	40.5	0	0	0	0	0	0	2.05	0	0	1.42	0	9.74	12.7	61.2
Histamine	0.377	0.065	0.98	0.309	0.243	81.6	0.156	0.287	0	21	29.2	0.28	0.15	38.9	0.215	0	0.261	0.357	0.009	0.313	1.92	0	0.134	2.19	1.2	10.5	19.8	58.1
Kynurenine	1.06	0.945	0.972	1.13	0.693	81.2	1.55	1.11	0	19.6	55.8	0.944	0.952	39.6	1.34	0	0.862	1.1	1.21	1.16	1.92	0	0.671	1.92	1.22	11	36.6	58.7
Met-SO	4.86	8.15	1.09	6.62	3.78	79.1	10.4	9.71	0	20.2	40.9	6.27	8.36	41.3	4.6	0	7.9	6.17	4.19	6.49	1.95	0	5.61	1.73	7.19	8.95	27.3	60.4
Nitro-Tyr	0	0	0.958	0	0	81.1	0	0	0	21	34.6	0	0	38.4	0	0	0	0	0	0	1.94	0	0	1.41	0	10.6	23	59.1
PEA	0	0	0.097	0	0	7.8	0	0	0	1.98	5.35	0	0	4.01	0	0	0	0	0	0	0.246	0	0	0.237	0	0.78	2.85	6.32
Putrescine	0.189	0.191	0.096	0.241	0.176	8.08	0.17	0.174	0	2.03	5.4	0.255	0.238	4.01	0.202	0.009	0.298	0.254	0.21	0.235	0.204	0	0.154	0.21	0.345	1.01	2.7	5.86
SDMA	0	0	1.05	0	0	78.7	0	0	0	21.4	4.81	0	0	39.6	0	0	0	0	0	0	2.08	0	0	0.299	0	8.31	2.33	61.8
Serotonin	9.28	8.23	0.103	12.5	11.2	7.94	10.2	13.1	0.014	1.94	5.36	12	10	3.9	17.6	0.015	12.1	13.1	7.36	11.7	0.187	0.013	11.5	0.258	8.92	1.07	2.85	6.16
Spermidine	0.259	0.49	0.255	0.359	0.202	20.2	0.27	0.277	0.104	4.78	12.7	0.353	0.265	10.6	0.178	0.104	0.352	0.316	0.564	0.345	0.499	0.109	0.227	0.73	0.312	2.49	6.67	14.4
Spermine	0.168	0.171	0.3	0.171	0.168	20.1	0.166	0.166	0.166	4.65	13.7	0.173	0.166	10.7	0.166	0.167	0.173	0.17	0.17	0.174	0.4	0.168	0.171	0.832	0.169	2.56	7	14.5
t4-OH-Pro	9.27	12.1	1.09	10.6	8.31	80.3	10.8	12.2	0	20.9	50.4	9.69	11.5	39.2	9.57	0	10.1	8.88	11.2	11.1	1.79	0	7.14	14.1	10.5	9.95	37.1	59.8
Taurine	449	375	2.47	417	344	186	336	362	0.02	49.7	131	381	385	189	350	0.004	431	373	358	403	5.18	0.006	329	41.1	458	24.6	90.6	143
total DMA	0.507	0.737	1.26	0.528	0.263	99.7	0.425	0.394	0	27.4	14.9	0.504	0.44	48.4	0.504	0	0.466	0.364	0.5	0.511	2.6	0	0.313	0.987	0.568	11	3.58	75.9
lysoPC a C14:0	3.63	3.72	2.02	3.96	4.1	1.89	3.75	3.9	2.38	1.91	4.35	3.7	3.52	1.86	3.88	2.3	3.96	3.84	3.94	3.76	2.01	2.23	3.37	4.51	3.58	2.04	4.75	1.9
lysoPC a C16:0	285	284	0.154	293	311	0.046	283	264	0.058	0.069	183	241	242	0.038	299	0.076	259	237	278	275	0.079	0.07	196	213	194	0.143	232	0.037
lysoPC a C16:1	5.62	5.85	0.025	6.23	6.39	0.025	5.29	5.93	0.026	0.022	3.49	5.04	5.66	0.022	6.45	0.029	5.71	6.14	5.47	6.07	0.021	0.037	3.67	4.18	4.93	0.023	4.36	0.022
lysoPC a C17:0	5.83	5.24	0.029	6.06	6.99	0.01	5.97	5.7	0.023	0.014	3.14	5.06	4.66	0.011	6.32	0.029	6.73	5.2	5.85	5.53	0.017	0.014	4	3.72	3.42	0.039	3.77	0.008
lysoPC a C18:0	156	159	0.133	150	150	0.069	173	138	0.089	0.07	174	124	108	0.067	149	0.088	128	120	152	142	0.089	0.085	106	71.2	75.1	0.129	146	0.07
lysoPC a C18:1	54.2	55.6	0.032	59.8	59.8	0.02	48.5	54.1	0.027	0.021	27.1	49.5	51.4	0.014	63.1	0.012	54.2	56.2	55.8	56.7	0.021	0.036	35.8	30.7	44	0.016	34.3	0.01
lysoPC a C18:2	200	195	0.069	211	188	0.02	211	197	0.027	0.021	29.1	174	200	0.015	202	0.066	170	193	211	204	0.032	0.032	141	34.6	151	0.021	36.5	0.014
lysoPC a C20:3	10.3	9.66	0.025	10.5	10.4	0.029	8.96	9	0.063	0.036	2.13	8.68	9.53	0.023	11.4	0.064	9.25	8.71	8.69	9.74	0.029	0.031	7.12	2.45	7.76	0.043	3.06	0.037
lysoPC a C20:4	49.3	42.3	0.011	48.8	43.7	0.013	45.9	44.2	0.016	0.008	8.97	40	42.7	0.007	50.7	0.019	40	40.8	40.6	46.6	0.009	0.005	36.9	10.6	42.1	0.007	11.2	0.006
lysoPC a C24:0	0.719	0.654	0.051	0.664	0.615	0.022	0.549	0.598	0.024	0.036	0.433	0.598	0.522	0.034	0.681	0.038	0.549	0.573	0.657	0.617	0.042	0.026	0.635	0.42	0.496	0.066	0.517	0.023
lysoPC a C26:0	0.38	0.323	0.039	0.371	0.396	0.01	0.221	0.299	0.017	0.015	0.39	0.348	0.281	0.009	0.27	0.005	0.325	0.435	0.339	0.345	0.017	0.024	0.358	0.474	0.375	0.043	0.554	0.012
lysoPC a C26:1	0.271	0.224	0.011	0.237	0.26	0.005	0.222	0.235	0.009	0.011	0.265	0.242	0.185	0.008	0.322	0.033	0.224	0.251	0.185	0.251	0.006	0.014	0.212	0.32	0.285	0.019	0.369	0.006
lysoPC a C28:0	0.467	0.453	0.059	0.419	0.436	0.035	0.37	0.464	0.061	0.047	0.414	0.444	0.391	0.039	0.444	0.086	0.384	0.43	0.456	0.387	0.045	0.048	0.426	0.474	0.401	0.068	0.568	0.049
lysoPC a C28:1	0.421	0.379	0.02	0.415	0.356	0.008	0.3	0.322	0.012	0.01	0.459	0.372	0.278	0.011	0.374	0.008	0.361	0.423	0.417	0.378	0.015	0.002	0.314	0.446	0.329	0.018	0.511	0.006
PC aa C24:0	0.18	0.168	0.038	0.14	0.134	0.02	0.142	0.153	0.021	0.021	41.6	0.156	0.121	0.021	0.152	0.024	0.137	0.151	0.125	0.164	0.026	0.019	0.188	8.21	0.167	0.032	25.2	0.023
PC aa C26:0	1.1	1.02	0.424	1.06	0.948	0.392	0.955	1.07	0.379	0.408	0.982	1.07	0.94	0.411	1.06	0.374	0.981	1.17	0.943	1.1	0.417	0.376	1.11	1.07	1.13	0.421	1.17	0.42
PC aa C28:1	0.305	0.306	0.015	0.315	0.288	0.032	0.291	0.308	0.013	0.026	1.81	0.298	0.249	0.02	0.318	0.009	0.293	0.345	0.293	0.311	0.018	0.008	0.294	2.07	0.305	0.014	2.17	0.025
PC aa C30:0	0.562	0.637	0.048	0.622	0.623	0.045	0.632	0.622	0.043	0.05	2.37	0.584	0.553	0.048	0.595	0.046	0.602	0.661	0.659	0.603	0.048	0.043	0.604	2.67	0.493	0.042	2.72	0.046
PC aa C30:2	0.181	0.153	0.001	0.192	0.154	0.001	0.157	0.128	0	0.001	0.288	0.167	0.159	0	0.216	0	0.146	0.166	0.161	0.147	0.002	0.001	0.127	0.336	0.198	0.002	0.421	0
PC aa C32:0	5.03	7.08	0.01	6.44	6.23	0.01	5.8	7.1	0.008	0.009	6.87	5.49	5.86	0.008	5.3	0.004	7.86	6.77	6.52	5.5	0.008	0.006	5.08	8.15	4.84	0.01	8.13	0.006
PC aa C32:1	1.1	1.29	0.005	1.33	1.47	0.004	1.21	1.65	0.004	0.009	5.47	1.14	1.34	0.001	1.63	0.002	1.35	1.63	1.14	1.27	0.005	0.006	1.14	6.49	1.31	0.006	6.59	0.002
PC aa C32:2	0.539	0.582	0.006	0.702	0.669	0.003	0.605	0.72	0.003	0.01	1.9	0.571	0.586	0.003	0.703	0.003	0.681	0.798	0.576	0.66	0.004	0.002	0.499	2.2	0.529	0.007	2.31	0.005
PC aa C32:3	0.136	0.124	0.002	0.14	0.146	0.003	0.131	0.14	0.002	0.002	0.379	0.126	0.123	0.004	0.144	0.002	0.125	0.141	0.104	0.14	0.003	0.002	0.127	0.476	0.116	0.003	0.455	0.002
PC aa C34:1	46.2	54.8	0.024	55.6	65.1	0.024	47.4	55.7	0.011	0.017	103	46.3	48.7	0.009	65.7	0.013	51.7	54.5	45.9	53.4	0.021	0.016	44	119	42.2	0.02	122	0.015
PC aa C34:2	209	220	0.029	229	240	0.051	234	234	0.019	0.028	239	194	215	0.012	243	0.011	223	227	214	226	0.13	0.015	197	276	161	0.021	286	0.047
PC aa C34:3	5.08	5.66	0.008	5.87	6.28	0.009	5.31	6.72	0.004	0.01	8.89	4.93	5.57	0.011	6.56	0.008	5.5	6.49	5.09	5.84	0.015	0.006	4.82	10.3	4.44	0.009	10.6	0.01
PC aa C34:4	0.279	0.287	0.006	0.352	0.33	0.005	0.298	0.319	0.004	0.007	0.995	0.27	0.287	0.008	0.352	0.004	0.345	0.353	0.295	0.327	0.01	0.003	0.287	1.13	0.254	0.007	1.16	0.008
PC aa C36:0	1.82	1.99	0.052	1.98	1.92	0.05	1.94	1.79	0.049	0.049	1.82	1.65	1.71	0.05	1.87	0.061	1.74	1.7	1.91	1.84	0.049	0.046	1.65	1.95	1.23	0.048	2.07	0.047
PC aa C36:1	12.9	14.1	0.007	14.3	14.2	0.005	15.1	13.7	0.005	0.007	24.9	11.7	11.8	0.006	15.7	0.005	13.7	13.7	12	12.9	0.006	0.009	11.2	28.3	7.67	0.005	29.4	0.003
PC aa C36:2	181	197	0.025	193	188	0.016	222	193	0.013	0.015	160	162	159	0.009	203	0.013	183	192	187	189	0.02	0.007	169	185	120	0.015	191	0.016
PC aa C36:3	51.4	55.1	0.006	61.2	62.5	0.017	56	60.8	0.006	0.007	74.9	50.4	51.6	0.005	68.4	0.004	60.5	65.3	56.9	58.5	0.032	0.006	45.9	89.2	44.3	0.005	90.1	0.022
PC aa C36:4	68.3	66	0.014	74.4	80	0.039	72	78.5	0.014	0.019	118	61.8	64.1	0.011	82.7	0.005	73.2	70.2	60.3	72.7	0.099	0.012	71.2	137	59.6	0.013	141	0.034
PC aa C36:5	6.59	6.78	0.012	7.35	7.98	0.022	7.68	7.75	0.013	0.027	13.4	6.11	6.87	0.012	7.53	0.008	7.38	7.85	6.23	7.11	0.023	0.012	6.3	15.9	5.37	0.017	16	0.012
PC aa C36:6	0.298	0.324	0.013	0.383	0.379	0.012	0.342	0.362	0.012	0.016	0.779	0.289	0.345	0.009	0.414	0.014	0.405	0.391	0.335	0.349	0.013	0.015	0.298	0.856	0.277	0.009	0.945	0.011
PC aa C38:0	1.28	1.31	0.009	1.47	1.65	0.008	1.48	1.37	0.01	0.012	1.79	1.2	1.22	0.009	1.65	0.008	1.42	1.26	1.33	1.46	0.014	0.008	1.2	2.02	0.958	0.01	2.07	0.009
PC aa C38:1	0.381	0.453	0.004	0.409	0.385	0.005	0.414	0.375	0.003	0.002	0.51	0.358	0.375	0.003	0.321	0.002	0.385	0.421	0.353	0.368	0	0.004	0.278	0.716	0.317	0.004	0.963	0
PC aa C38:3	18.5	19.1	0.004	19	20.7	0.005	19.4	17.4	0.001	0.004	29.4	15.6	15	0.004	21.6	0.002	18	17.2	16.3	17.9	0.002	0.003	16	34.1	10.6	0.005	35	0.006
PC aa C38:4	63.8	64.7	0.007	63.5	64.5	0.01	68.9	64.6	0.004	0.006	76.5	52.8	47.8	0.003	68.3	0.003	57.4	55.1	54.5	59.2	0.006	0.004	60.7	88.9	40	0.005	90.8	0.007
PC aa C38:5	19.7	19.9	0.006	21.1	23.4	0.018	19.4	21.8	0.006	0.014	33.2	17.8	17.2	0.006	24.6	0.008	20.5	21.6	18.3	20.7	0.018	0.007	17.4	38.6	16.4	0.012	40	0.006
PC aa C38:6	66.5	71.2	0.015	70.3	82.7	0.017	64.9	72.8	0.007	0.02	44.9	57.4	54.8	0.008	77.7	0.014	62.5	57.2	55.3	67.1	0.01	0.01	57.9	53.2	50.8	0.007	54.8	0.009
PC aa C40:1	0.258	0.271	0.13	0.265	0.297	0.157	0.255	0.234	0.112	0.131	0.355	0.258	0.254	0.158	0.27	0.104	0.304	0.29	0.267	0.284	0.124	0.1	0.27	0.326	0.239	0.126	0.383	0.158
PC aa C40:2	0.185	0.185	0.008	0.211	0.246	0.008	0.198	0.191	0.006	0.007	0.456	0.173	0.191	0.008	0.222	0.005	0.208	0.217	0.184	0.193	0.005	0.007	0.197	0.51	0.166	0.006	0.55	0.008
PC aa C40:3	0.222	0.268	0.001	0.223	0.27	0.003	0.205	0.226	0.001	0.002	0.526	0.196	0.196	0.005	0.265	0.002	0.265	0.224	0.226	0.242	0.002	0.001	0.21	0.624	0.16	0.004	0.639	0.004
PC aa C40:4	1.19	1.18	0.019	1.17	1.31	0.012	1.23	1.1	0.005	0.016	2.99	1.02	0.963	0.012	1.28	0.004	1.1	1.09	1.16	1.12	0.016	0.002	1.03	3.52	0.813	0.021	3.54	0.009
PC aa C40:5	3.33	3.5	0	3.2	3.28	0	3.41	3.02	0	0	7.31	2.54	2.47	0	3.32	0	2.87	2.77	2.7	2.99	0	0	2.55	8.53	1.76	0	8.78	0.002
PC aa C40:6	35.2	37.7	0.078	33	35.3	0.075	38.9	33.5	0.071	0.072	17.8	27.5	24.3	0.067	34.6	0.077	30.2	27.2	28.6	31.8	0.072	0.074	27.7	20.5	15.9	0.071	21.3	0.069
PC aa C42:0	0.114	0.139	0.025	0.121	0.133	0.029	0.139	0.112	0.021	0.028	0.372	0.119	0.102	0.032	0.143	0.012	0.112	0.105	0.112	0.127	0.024	0.013	0.12	0.432	0.104	0.024	0.412	0.03
PC aa C42:1	0.103	0.118	0.005	0.115	0.123	0.07	0.131	0.108	0.007	0.024	0.218	0.113	0.102	0.041	0.116	0.002	0.118	0.102	0.131	0.108	0.007	0.005	0.115	0.218	0.085	0.009	0.24	0.055
PC aa C42:2	0.168	0.176	0.023	0.165	0.17	0.026	0.174	0.162	0.027	0.018	0.189	0.152	0.163	0.023	0.194	0.037	0.177	0.184	0.184	0.191	0.023	0.025	0.17	0.209	0.141	0.022	0.21	0.024
PC aa C42:4	0.121	0.12	0.005	0.14	0.129	0.005	0.136	0.115	0.005	0.005	0.217	0.102	0.106	0.003	0.127	0.003	0.139	0.127	0.119	0.133	0.006	0.004	0.114	0.276	0.083	0.002	0.282	0.008
PC aa C42:5	0.143	0.208	0.019	0.183	0.187	0.009	0.182	0.172	0.002	0.016	0.279	0.158	0.143	0.016	0.189	0	0.161	0.155	0.156	0.167	0.008	0.002	0.152	0.303	0.119	0.017	0.318	0.014
PC aa C42:6	0.513	0.5	0.106	0.477	0.494	0.108	0.501	0.464	0.079	0.101	0.382	0.454	0.398	0.1	0.535	0.105	0.482	0.469	0.558	0.488	0.103	0.082	0.42	0.417	0.369	0.088	0.427	0.092
PC ae C30:0	0.126	0.134	0.05	0.135	0.141	0.048	0.12	0.118	0.035	0.056	0.191	0.132	0.118	0.05	0.131	0.039	0.112	0.113	0.136	0.123	0.043	0.034	0.13	0.212	0.128	0.044	0.244	0.049
PC ae C30:1	0.238	0.19	0.006	0.209	0.162	0.007	0.177	0.196	0	0.006	0.158	0.18	0.16	0.005	0.223	0	0.194	0.268	0.15	0.221	0.007	0	0.192	0.169	0.268	0.008	0.152	0.004
PC ae C30:2	0.089	0.08	0.007	0.095	0.094	0.014	0.08	0.09	0.005	0.013	0.128	0.088	0.073	0.009	0.092	0.007	0.092	0.08	0.08	0.089	0.007	0.005	0.086	0.137	0.093	0.008	0.137	0.013
PC ae C32:1	0.424	0.383	0.004	0.445	0.426	0.003	0.46	0.435	0.004	0.003	1.31	0.377	0.385	0.003	0.523	0	0.387	0.428	0.412	0.43	0.003	0.001	0.392	1.42	0.354	0.002	1.52	0.001
PC ae C32:2	0.205	0.197	0.003	0.254	0.229	0.002	0.227	0.24	0.011	0.003	0.391	0.2	0.213	0.001	0.271	0.01	0.226	0.256	0.208	0.233	0.001	0.013	0.206	0.418	0.201	0.002	0.442	0.003
PC ae C34:0	0.308	0.31	0.019	0.301	0.318	0.009	0.314	0.375	0.007	0.014	0.7	0.28	0.292	0.013	0.299	0.005	0.369	0.34	0.326	0.271	0.011	0.003	0.265	0.737	0.236	0.011	0.851	0.011
PC ae C34:1	1.58	1.5	0.025	1.86	2.14	0.015	1.71	1.74	0.004	0.027	3.78	1.6	1.53	0.018	2.14	0.003	2.01	1.85	1.44	1.77	0.029	0.001	1.54	4.39	1.34	0.022	4.52	0.014
PC ae C34:2	2.09	2.02	0.004	2.44	2.6	0.002	2.32	2.48	0.001	0.002	5.39	2.06	2.08	0.003	2.82	0.001	2.82	2.6	2.21	2.37	0.002	0.001	1.98	6.26	1.83	0.002	6.5	0.002
PC ae C34:3	0.61	0.657	0.002	0.686	0.74	0.004	0.733	0.659	0.001	0.007	4.52	0.582	0.624	0.002	0.835	0.001	0.668	0.673	0.619	0.702	0.003	0.001	0.63	5.34	0.519	0.003	5.43	0.004
PC ae C36:0	0.265	0.302	0.029	0.297	0.283	0.029	0.29	0.293	0.033	0.028	0.419	0.281	0.271	0.032	0.35	0.03	0.28	0.348	0.324	0.273	0.028	0.028	0.285	0.513	0.237	0.029	0.618	0.027
PC ae C36:1	1.53	1.58	0.013	1.81	2	0.008	1.62	1.69	0.019	0.015	6.74	1.48	1.57	0.014	1.98	0.017	2.02	1.96	1.65	1.67	0.012	0.022	1.39	7.9	1.24	0.008	8.11	0.011
PC ae C36:2	6.51	5.87	0.011	7.18	7.48	0.017	7.22	7.58	0.009	0.01	7.17	6.06	5.92	0.016	8.05	0.009	8.46	7.54	6.5	7.17	0.015	0.009	5.79	8.11	4.66	0.012	8.38	0.008
PC ae C36:3	1.26	1.23	0.003	1.56	1.65	0.002	1.37	1.57	0	0.001	3.97	1.24	1.33	0.002	1.73	0.001	1.72	1.69	1.35	1.45	0.002	0.002	1.18	4.67	1.06	0	4.78	0.002
PC ae C36:4	2.14	2.04	0.005	2.47	2.71	0.007	2.66	2.36	0.004	0.012	10	2.08	2.03	0.005	2.94	0.007	2.81	2.31	2.13	2.41	0.008	0.004	2.33	11.6	1.6	0.01	11.9	0.003
PC ae C36:5	1.2	1.28	0.006	1.39	1.58	0.011	1.62	1.26	0.002	0.007	7.34	1.18	1.17	0.006	1.59	0.004	1.47	1.28	1.29	1.35	0.007	0.003	1.33	8.91	0.813	0.005	8.92	0.004
PC ae C38:0	1.46	1.49	0.046	1.59	1.77	0.049	1.43	1.67	0.043	0.047	1.54	1.34	1.34	0.048	1.77	0.034	1.51	1.63	1.39	1.56	0.051	0.038	1.35	1.8	1.07	0.043	1.85	0.054
PC ae C38:1	0.513	0.563	0.007	0.562	0.549	0.003	0.6	0.502	0.004	0.003	2.18	0.505	0.547	0.005	0.557	0.004	0.528	0.721	0.511	0.526	0.004	0.001	0.481	2.55	0.354	0.007	2.58	0.004
PC ae C38:2	2.54	2.24	0.008	2.65	2.52	0.006	2.73	2.77	0.001	0.003	2.7	2.16	2.29	0.007	2.88	0.001	2.84	2.83	2.35	2.52	0.007	0.003	2.1	3.25	1.93	0.007	3.21	0.007
PC ae C38:3	1.24	1.16	0.002	1.32	1.44	0.003	1.21	1.34	0.002	0.001	5.64	1.13	1.1	0.002	1.52	0	1.47	1.37	1.16	1.31	0.002	0.001	1.1	6.57	0.997	0.001	6.87	0.001
PC ae C38:4	2.72	2.47	0.01	2.97	3.37	0.015	2.95	3.1	0.005	0.013	7.56	2.48	2.32	0.013	3.37	0.008	3.43	2.76	2.54	2.85	0.009	0.008	2.7	8.79	2.07	0.006	8.85	0.011
PC ae C38:5	2.2	2.17	0.007	2.49	2.73	0.007	2.7	2.4	0.005	0.011	9.92	1.95	1.93	0.006	2.89	0.004	2.71	2.28	2.03	2.34	0.008	0.006	2.17	11.7	1.58	0.004	12.1	0.006
PC ae C38:6	1.61	1.61	0.001	1.8	2.02	0.014	1.94	1.78	0.003	0.007	4.46	1.63	1.54	0.007	2.14	0.005	1.97	1.64	1.61	1.79	0.004	0.001	1.55	5.28	1.29	0.003	5.32	0.01
PC ae C40:1	1.93	1.98	0.005	2.08	2.33	0.028	1.82	2.11	0.006	0.011	0.895	1.69	1.46	0.015	2.25	0.003	1.99	1.98	1.93	2.03	0.008	0.004	1.71	1.08	1.15	0.007	1.09	0.02
PC ae C40:2	0.431	0.4	0.004	0.472	0.551	0.003	0.462	0.396	0.001	0.004	1.37	0.409	0.408	0.002	0.507	0.003	0.418	0.426	0.417	0.44	0.002	0.002	0.374	1.65	0.289	0.002	1.64	0.004
PC ae C40:3	0.589	0.61	0.005	0.696	0.729	0.003	0.635	0.609	0.003	0.005	3.05	0.546	0.576	0.003	0.732	0.003	0.607	0.611	0.527	0.604	0.005	0.003	0.541	3.7	0.498	0.005	3.86	0.003
PC ae C40:4	1.03	1.03	0.022	1.17	1.16	0.025	1.11	1.08	0.022	0.024	2.71	0.951	0.894	0.029	1.25	0.02	1.08	1.07	1	1.07	0.025	0.02	1.04	3.08	0.883	0.021	3.2	0.031
PC ae C40:5	1.05	1.07	0.001	1.13	1.2	0.003	1.13	1.05	0.002	0.003	3.9	0.971	0.973	0.002	1.23	0.003	1.07	1.04	1.07	1.09	0.002	0.001	1.04	4.56	0.848	0.002	4.77	0.003
PC ae C40:6	2.51	2.55	0.006	2.72	3.12	0.009	2.75	2.7	0.006	0.006	2.93	2.21	2	0.004	2.97	0.002	2.98	2.37	2.31	2.59	0.004	0.003	2.12	3.39	1.67	0.008	3.53	0.005
PC ae C42:0	0.829	0.826	0.401	0.862	0.88	0.427	0.744	0.886	0.421	0.42	0.651	0.756	0.759	0.389	0.874	0.353	0.797	0.851	0.804	0.805	0.389	0.396	0.745	0.66	0.771	0.394	0.636	0.405
PC ae C42:1	0.355	0.39	0.039	0.36	0.402	0.038	0.305	0.382	0.046	0.042	0.392	0.33	0.286	0.045	0.421	0.044	0.351	0.382	0.374	0.359	0.033	0.054	0.328	0.459	0.323	0.032	0.469	0.038
PC ae C42:2	0.224	0.228	0.004	0.23	0.303	0.004	0.234	0.232	0.007	0.007	0.353	0.191	0.204	0.004	0.281	0.004	0.255	0.237	0.229	0.226	0.005	0.007	0.213	0.426	0.141	0.005	0.424	0.003
PC ae C42:3	0.605	0.635	0.005	0.676	0.757	0.008	0.613	0.631	0.003	0.005	0.546	0.552	0.508	0.005	0.724	0.001	0.585	0.632	0.553	0.623	0.005	0.002	0.545	0.636	0.378	0.004	0.661	0.007
PC ae C42:4	0.211	0.241	0	0.254	0.334	0	0.258	0.248	0	0	0.701	0.238	0.214	0	0.34	0	0.241	0.273	0.223	0.271	0	0	0.233	0.868	0.193	0	0.913	0
PC ae C42:5	0.548	0.525	0.222	0.58	0.539	0.217	0.581	0.513	0.207	0.226	1.66	0.471	0.519	0.228	0.575	0.203	0.558	0.552	0.488	0.532	0.227	0.205	0.517	1.99	0.465	0.218	1.98	0.214
PC ae C44:3	0.059	0.062	0.009	0.049	0.064	0.01	0.059	0.048	0.012	0.013	0.114	0.051	0.054	0.009	0.064	0.01	0.057	0.056	0.047	0.052	0.008	0.007	0.055	0.138	0.048	0.01	0.144	0.01
PC ae C44:4	0.076	0.092	0.028	0.108	0.094	0.027	0.092	0.085	0.023	0.03	0.244	0.084	0.085	0.033	0.104	0.028	0.1	0.1	0.091	0.098	0.033	0.028	0.076	0.233	0.08	0.026	0.263	0.032
PC ae C44:5	0.132	0.132	0.019	0.125	0.165	0.02	0.13	0.142	0.017	0.024	0.752	0.119	0.11	0.019	0.144	0.011	0.133	0.118	0.119	0.131	0.02	0.017	0.126	0.928	0.089	0.018	0.959	0.018
PC ae C44:6	0.106	0.117	0.014	0.129	0.136	0.015	0.145	0.117	0.017	0.018	0.719	0.105	0.095	0.02	0.151	0.013	0.117	0.127	0.104	0.111	0.016	0.017	0.113	0.806	0.091	0.017	0.848	0.014
SM (OH) C14:1	1.33	1.11	0.001	1.37	1.47	0	1.45	1.46	0.032	0	3.18	1.23	1.32	0.002	1.39	0.028	1.26	1.42	1.33	1.33	0.002	0.033	1.23	3.9	0.772	0.003	3.87	0
SM (OH) C16:1	0.312	0.298	0.002	0.361	0.39	0	0.372	0.321	0	0.003	1.99	0.308	0.309	0.002	0.378	0	0.333	0.375	0.341	0.332	0.001	0	0.328	2.38	0.22	0.002	2.34	0.002
SM (OH) C22:1	1.98	1.91	0	2.31	2.46	0.003	2.28	2.32	0.002	0.004	9.02	1.85	1.78	0.002	2.02	0.002	1.97	2	1.99	1.95	0.003	0	1.64	10.5	1.2	0.002	10.9	0.003
SM (OH) C22:2	1.59	1.35	0.011	1.86	1.94	0.006	1.65	1.77	0	0.009	5.53	1.51	1.58	0.006	1.9	0.003	1.51	1.63	1.63	1.55	0.01	0.001	1.42	6.46	1.04	0.009	6.56	0.008
SM (OH) C24:1	0.347	0.464	0.002	0.481	0.53	0.009	0.425	0.439	0.003	0.004	1.07	0.371	0.386	0.006	0.497	0.006	0.448	0.421	0.4	0.418	0.002	0.004	0.347	1.22	0.267	0.005	1.18	0.008
SM C16:0	13.8	15.7	0.011	17.2	18.5	0.004	19	15.4	0.003	0.006	68.4	14.6	14.2	0.005	18	0.005	14.9	16.3	14.8	16	0.008	0.001	14.9	81.1	11.3	0.01	81.9	0.006
SM C16:1	1.94	1.93	0.001	2.27	2.43	0.002	2.52	2.11	0.003	0.001	10.5	1.88	1.95	0.004	2.47	0.001	2	2.08	1.96	2.21	0.001	0.003	1.83	12.5	1.23	0.003	12.5	0.002
SM C18:0	1.7	1.98	0.007	2.11	2.36	0.004	2.64	1.9	0.008	0.002	16	1.81	1.67	0.004	2.29	0.013	1.8	1.78	1.66	1.95	0.003	0.009	1.87	18	1.2	0.002	18.5	0.002
SM C18:1	0.666	0.715	0	0.78	0.848	0.001	0.986	0.761	0.002	0.003	8.14	0.663	0.703	0.001	0.954	0	0.683	0.691	0.693	0.763	0.002	0.002	0.734	9.57	0.479	0.001	9.73	0.001
SM C20:2	0.08	0.124	0.002	0.077	0.138	0.001	0.135	0.1	0.002	0.003	0.401	0.093	0.079	0	0.133	0	0.097	0.096	0.095	0.087	0	0.004	0.08	0.47	0.067	0	0.523	0
SM C22:3	0.526	0.463	0.001	0.607	0.642	0	0.511	0.672	0	0.001	1.16	0.516	0.432	0.001	0.601	0.005	0.595	0.565	0.489	0.509	0	0	0.513	1.13	0.461	0.003	1.26	0.002
SM C24:0	4.4	5.28	0.004	5.32	5.65	0.007	5.14	5.06	0.002	0.008	18.9	4.33	4.42	0.005	5.16	0.008	5.2	5.01	5.02	4.55	0.005	0.004	4.09	21.7	3.07	0.004	22.1	0.009
SM C24:1	15.8	17.6	0.001	18.4	19.5	0.025	17.9	18.3	0.005	0.013	35.7	15.9	16	0.017	19.9	0.002	15.8	16.1	18.8	17.5	0.002	0.002	15.7	41.2	10.7	0.007	41.8	0.022
SM C26:0	0.05	0.078	0.002	0.053	0.055	0.016	0.074	0.074	0.016	0.008	0.154	0.066	0.081	0.011	0.084	0.013	0.067	0.084	0.068	0.051	0.007	0.011	0.032	0.222	0.04	0.009	0.206	0.019
SM C26:1	0.039	0.042	0.001	0.097	0.053	0.001	0.087	0.067	0.002	0.002	0.308	0.056	0.085	0.002	0.044	0.001	0.039	0.075	0.089	0.071	0.003	0.001	0.064	0.398	0.068	0	0.315	0.001
H1	3529	5218	664	5106	5563	640	3683	5170	5.45	644	14895	4317	4775	589	5528	6.47	4565	5253	3550	4902	598	6.66	4134	5373	4595	632	12105	693
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
C0
C10
C10:1
C10:2
C12
C12-DC
C12:1
C14
C14:1
C14:1-OH
C14:2
C14:2-OH
C16
C16-OH
C16:1
C16:1-OH
C16:2
C16:2-OH
C18
C18:1
C18:1-OH
C18:2
C2
C3
C3-DC (C4-OH)
C3-OH
C3:1
C4
C4:1
C6 (C4:1-DC)
C5
C5-M-DC
C5-OH (C3-DC-M)
C5:1
C5:1-DC
C5-DC (C6-OH)
C6:1
C7-DC
C8
C9
Ala
Arg
Asn
Asp
Cit
Gln
Glu
Gly
His
Ile
Leu
Lys
Met
Orn
Phe
Pro
Ser
Thr
Trp
Tyr
Val
Ac-Orn
ADMA
alpha-AAA
c4-OH-Pro
Carnosine
Creatinine
DOPA
Dopamine
Histamine
Kynurenine
Met-SO
Nitro-Tyr
PEA
Putrescine
SDMA
Serotonin
Spermidine
Spermine
t4-OH-Pro
Taurine
total DMA
lysoPC a C14:0
lysoPC a C16:0
lysoPC a C16:1
lysoPC a C17:0
lysoPC a C18:0
lysoPC a C18:1
lysoPC a C18:2
lysoPC a C20:3
lysoPC a C20:4
lysoPC a C24:0
lysoPC a C26:0
lysoPC a C26:1
lysoPC a C28:0
lysoPC a C28:1
PC aa C24:0
PC aa C26:0
PC aa C28:1
PC aa C30:0
PC aa C30:2
PC aa C32:0
PC aa C32:1
PC aa C32:2
PC aa C32:3
PC aa C34:1
PC aa C34:2
PC aa C34:3
PC aa C34:4
PC aa C36:0
PC aa C36:1
PC aa C36:2
PC aa C36:3
PC aa C36:4
PC aa C36:5
PC aa C36:6
PC aa C38:0
PC aa C38:1
PC aa C38:3
PC aa C38:4
PC aa C38:5
PC aa C38:6
PC aa C40:1
PC aa C40:2
PC aa C40:3
PC aa C40:4
PC aa C40:5
PC aa C40:6
PC aa C42:0
PC aa C42:1
PC aa C42:2
PC aa C42:4
PC aa C42:5
PC aa C42:6
PC ae C30:0
PC ae C30:1
PC ae C30:2
PC ae C32:1
PC ae C32:2
PC ae C34:0
PC ae C34:1
PC ae C34:2
PC ae C34:3
PC ae C36:0
PC ae C36:1
PC ae C36:2
PC ae C36:3
PC ae C36:4
PC ae C36:5
PC ae C38:0
PC ae C38:1
PC ae C38:2
PC ae C38:3
PC ae C38:4
PC ae C38:5
PC ae C38:6
PC ae C40:1
PC ae C40:2
PC ae C40:3
PC ae C40:4
PC ae C40:5
PC ae C40:6
PC ae C42:0
PC ae C42:1
PC ae C42:2
PC ae C42:3
PC ae C42:4
PC ae C42:5
PC ae C44:3
PC ae C44:4
PC ae C44:5
PC ae C44:6
SM (OH) C14:1
SM (OH) C16:1
SM (OH) C22:1
SM (OH) C22:2
SM (OH) C24:1
SM C16:0
SM C16:1
SM C18:0
SM C18:1
SM C20:2
SM C22:3
SM C24:0
SM C24:1
SM C26:0
SM C26:1
H1
METABOLITES_END
#END