#METABOLOMICS WORKBENCH flopes_20210503_084350 DATATRACK_ID:2613 STUDY_ID:ST001774 ANALYSIS_ID:AN002881 PROJECT_ID:PR001128
VERSION             	1
CREATED_ON             	May 5, 2021, 2:00 pm
#PROJECT
PR:PROJECT_SUMMARY               	Quantitative Metabolomics studies on samples from human airway epithelial cell
PR:PROJECT_SUMMARY               	cultures
PR:INSTITUTE                     	McGill University
PR:FIRST_NAME                    	Fernando
PR:ADDRESS                       	21111 Lakeshore Rd, Ste-Anne-de-Bellevue, Quebec, H9X 3V9, Canada
PR:EMAIL                         	fernando.lopes@mcgill.ca
PR:PHONE                         	5143987607
PR:PROJECT_TITLE                 	PGC-1 alpha mediates a metabolic host defense response in human airway
PR:PROJECT_TITLE                 	epithelium during rhinovirus infections
PR:LAST_NAME                     	Fernando Lopes
#STUDY
ST:STUDY_TITLE                   	Timecourse on primary human highly differentiated airway epithelial cells
ST:STUDY_TITLE                   	infected with HRV-C15
ST:STUDY_SUMMARY                 	At each time point (4, 12, 24 h), ALI basolateral media was collected and
ST:STUDY_SUMMARY                 	incubated 1:1 in ice-cold 100% methanol for 30 minutes on ice, vortexing every
ST:STUDY_SUMMARY                 	10 minutes. Basolateral media was centrifuged at 20,000 × 𝑔 for 10 minutes
ST:STUDY_SUMMARY                 	at 4°C, and further diluted in 50% methanol prior to mass spectrometry plate
ST:STUDY_SUMMARY                 	loading.
ST:INSTITUTE                     	McGill University
ST:LAST_NAME                     	Lopes
ST:FIRST_NAME                    	Fernando
ST:ADDRESS                       	21111 Lakeshore Rd
ST:EMAIL                         	fernando.lopes@mcgill.ca
ST:PHONE                         	5143987607
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Not applicable
#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           	-	2020_04_15_AM_HLICNeg15_Media_F	Experimental variable:Media	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Media_F
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Media_4	Experimental variable:Media 4h in the incubator	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Media_4
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Media_12	Experimental variable:Media 12h in the incubator	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Media_12
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Media_24	Experimental variable:Media 24h in the incubator	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Media_24
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE58_4_C	Experimental variable:Control 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE58_4_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE58_12_C	Experimental variable:Control 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE58_12_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE58_24_C	Experimental variable:Control 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE58_24_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE82_4_C	Experimental variable:Control 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE82_4_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE82_12_C	Experimental variable:Control 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE82_12_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE82_24_C	Experimental variable:Control 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE82_24_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE84_4_C	Experimental variable:Control 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE84_4_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE84_12_C	Experimental variable:Control 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE84_12_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE84_24_C	Experimental variable:Control 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE84_24_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE85_4_C	Experimental variable:Control 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE85_4_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE85_12_C	Experimental variable:Control 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE85_12_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE85_24_C	Experimental variable:Control 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE85_24_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE90_4_C	Experimental variable:Control 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE90_4_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE90_12_C	Experimental variable:Control 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE90_12_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE90_24_C	Experimental variable:Control 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE90_24_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE91_24_C	Experimental variable:Control 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE91_24_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE91_4_C	Experimental variable:Control 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE91_4_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE91_12_C	Experimental variable:Control 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE91_12_C
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Media_4_V	Experimental variable:HRV-C15 infection 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Media_4_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Media_12_V	Experimental variable:HRV-C15 infection 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Media_12_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Media_24_V	Experimental variable:HRV-C15 infection 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Media_24_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE58_4_V	Experimental variable:HRV-C15 infection 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE58_4_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE58_12_V	Experimental variable:HRV-C15 infection 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE58_12_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE58_24_V	Experimental variable:HRV-C15 infection 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE58_24_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE82_4_V	Experimental variable:HRV-C15 infection 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE82_4_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE82_12_V	Experimental variable:HRV-C15 infection 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE82_12_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE82_24_V	Experimental variable:HRV-C15 infection 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE82_24_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE84_4_V	Experimental variable:HRV-C15 infection 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE84_4_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE84_12_V	Experimental variable:HRV-C15 infection 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE84_12_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE84_24_V	Experimental variable:HRV-C15 infection 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE84_24_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE85_4_V	Experimental variable:HRV-C15 infection 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE85_4_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE85_12_V	Experimental variable:HRV-C15 infection 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE85_12_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE85_24_V	Experimental variable:HRV-C15 infection 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE85_24_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE90_4_V	Experimental variable:HRV-C15 infection 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE90_4_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE90_12_V	Experimental variable:HRV-C15 infection 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE90_12_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE90_24_V	Experimental variable:HRV-C15 infection 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE90_24_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE91_4_V	Experimental variable:HRV-C15 infection 4h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE91_4_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE91_12_V	Experimental variable:HRV-C15 infection 12h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE91_12_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_HBE91_24_V	Experimental variable:HRV-C15 infection 24h	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_HBE91_24_V
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Preblank1	Experimental variable:Preblank	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Preblank1
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Preblank2	Experimental variable:Preblank	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Preblank2
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Preblank3	Experimental variable:Preblank	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Preblank3
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Midblank1	Experimental variable:Midblank	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Midblank1
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Postplank1	Experimental variable:Postplan	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Postplank1
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Postplank2	Experimental variable:Postplan	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Postplank2
SUBJECT_SAMPLE_FACTORS           	-	2020_04_15_AM_HLICNeg15_Postplank3	Experimental variable:Postplan	RAW_FILE_NAME=2020_04_15_AM_HLICNeg15_Postplank3
#COLLECTION
CO:COLLECTION_SUMMARY            	At each time point (4, 12, 24 h), ALI basolateral media was collected and
CO:COLLECTION_SUMMARY            	incubated 1:1 in ice-cold 100% methanol for 30 minutes on ice, vortexing every
CO:COLLECTION_SUMMARY            	10 minutes. Basolateral media was centrifuged at 20,000 × 𝑔 for 10 minutes
CO:COLLECTION_SUMMARY            	at 4°C, and further diluted in 50% methanol prior to mass spectrometry plate
CO:COLLECTION_SUMMARY            	loading.
CO:SAMPLE_TYPE                   	Cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Highly differentiated primary human airway epithelial were infected or not with
TR:TREATMENT_SUMMARY             	HRV-C15 for 4, 12 or 24 h.
TR:TREATMENT_COMPOUND            	Human rhinovirus C15
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	media was collected and incubated 1:1 in ice-cold 100% methanol for 30 minutes
SP:SAMPLEPREP_SUMMARY            	on ice, vortexing every 10 minutes. Basolateral media was centrifuged at 20,000
SP:SAMPLEPREP_SUMMARY            	× 𝑔 for 10 minutes at 4°C, and further diluted in 50% methanol prior to
SP:SAMPLEPREP_SUMMARY            	mass spectrometry plate loading.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	General metabolomic run were performed on a Q Exactive™ HF Hybrid
CH:CHROMATOGRAPHY_SUMMARY        	Quadrupole-Orbitrap™ Mass Spectrometer (ThermoFisher) coupled to a Vanquish™
CH:CHROMATOGRAPHY_SUMMARY        	UHPLC System (ThermoFisher). Chromatographic separation was achieved on a
CH:CHROMATOGRAPHY_SUMMARY        	Syncronis HILIC UHPLC column (2.1 mm x 100 mm x 1.7 mm, ThermoFisher) using a
CH:CHROMATOGRAPHY_SUMMARY        	binary solvent system at a flow rate of 600 mL/min. Solvent A, 20 mM ammonium
CH:CHROMATOGRAPHY_SUMMARY        	formate pH 3.0 in mass spectrometry grade H2O; Solvent B, mass spectrometry
CH:CHROMATOGRAPHY_SUMMARY        	grade acetonitrile with 0.1% formic acid (% v/v). A sample injection volume of 2
CH:CHROMATOGRAPHY_SUMMARY        	mL was used.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	ThermoFisher Syncronis HILIC UHPLC (2.1 x 100 x 1.7 mm)
CH:SOLVENT_A                     	20 mM ammonium formate pH 3.0 in mass spectrometry grade H2O
CH:SOLVENT_B                     	mass spectrometry grade acetonitrile with 0.1% formic acid (% v/v)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive HF hybrid Orbitrap
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	Other
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The mass spectrometer was run in negative full scan mode at a resolution of
MS:MS_COMMENTS                   	240,000 scanning from 50-750 m/z.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	pmoles/l
MS_METABOLITE_DATA_START
Samples	2020_04_15_AM_HLICNeg15_Media_F	2020_04_15_AM_HLICNeg15_Media_4	2020_04_15_AM_HLICNeg15_Media_12	2020_04_15_AM_HLICNeg15_Media_24	2020_04_15_AM_HLICNeg15_Media_4_V	2020_04_15_AM_HLICNeg15_Media_12_V	2020_04_15_AM_HLICNeg15_Media_24_V	2020_04_15_AM_HLICNeg15_HBE58_4_C	2020_04_15_AM_HLICNeg15_HBE58_12_C	2020_04_15_AM_HLICNeg15_HBE58_24_C	2020_04_15_AM_HLICNeg15_HBE82_4_C	2020_04_15_AM_HLICNeg15_HBE82_12_C	2020_04_15_AM_HLICNeg15_HBE82_24_C	2020_04_15_AM_HLICNeg15_HBE84_4_C	2020_04_15_AM_HLICNeg15_HBE84_12_C	2020_04_15_AM_HLICNeg15_HBE84_24_C	2020_04_15_AM_HLICNeg15_HBE85_4_C	2020_04_15_AM_HLICNeg15_HBE85_12_C	2020_04_15_AM_HLICNeg15_HBE85_24_C	2020_04_15_AM_HLICNeg15_HBE90_4_C	2020_04_15_AM_HLICNeg15_HBE90_12_C	2020_04_15_AM_HLICNeg15_HBE90_24_C	2020_04_15_AM_HLICNeg15_HBE91_24_C	2020_04_15_AM_HLICNeg15_HBE91_4_C	2020_04_15_AM_HLICNeg15_HBE91_12_C	2020_04_15_AM_HLICNeg15_HBE58_4_V	2020_04_15_AM_HLICNeg15_HBE58_12_V	2020_04_15_AM_HLICNeg15_HBE58_24_V	2020_04_15_AM_HLICNeg15_HBE82_4_V	2020_04_15_AM_HLICNeg15_HBE82_12_V	2020_04_15_AM_HLICNeg15_HBE82_24_V	2020_04_15_AM_HLICNeg15_HBE84_4_V	2020_04_15_AM_HLICNeg15_HBE84_12_V	2020_04_15_AM_HLICNeg15_HBE84_24_V	2020_04_15_AM_HLICNeg15_HBE85_4_V	2020_04_15_AM_HLICNeg15_HBE85_12_V	2020_04_15_AM_HLICNeg15_HBE85_24_V	2020_04_15_AM_HLICNeg15_HBE90_4_V	2020_04_15_AM_HLICNeg15_HBE90_12_V	2020_04_15_AM_HLICNeg15_HBE90_24_V	2020_04_15_AM_HLICNeg15_HBE91_4_V	2020_04_15_AM_HLICNeg15_HBE91_12_V	2020_04_15_AM_HLICNeg15_HBE91_24_V	2020_04_15_AM_HLICNeg15_Preblank1	2020_04_15_AM_HLICNeg15_Preblank2	2020_04_15_AM_HLICNeg15_Preblank3	2020_04_15_AM_HLICNeg15_Midblank1	2020_04_15_AM_HLICNeg15_Postplank1	2020_04_15_AM_HLICNeg15_Postplank2	2020_04_15_AM_HLICNeg15_Postplank3
Factors	Experimental variable:Media	Experimental variable:Media 4h in the incubator	Experimental variable:Media 12h in the incubator	Experimental variable:Media 24h in the incubator	Experimental variable:HRV-C15 infection 4h	Experimental variable:HRV-C15 infection 12h	Experimental variable:HRV-C15 infection 24h	Experimental variable:Control 4h	Experimental variable:Control 12h	Experimental variable:Control 24h	Experimental variable:Control 4h	Experimental variable:Control 12h	Experimental variable:Control 24h	Experimental variable:Control 4h	Experimental variable:Control 12h	Experimental variable:Control 24h	Experimental variable:Control 4h	Experimental variable:Control 12h	Experimental variable:Control 24h	Experimental variable:Control 4h	Experimental variable:Control 12h	Experimental variable:Control 24h	Experimental variable:Control 4h	Experimental variable:Control 12h	Experimental variable:Control 24h	Experimental variable:HRV-C15 infection 4h	Experimental variable:HRV-C15 infection 12h	Experimental variable:HRV-C15 infection 24h	Experimental variable:HRV-C15 infection 4h	Experimental variable:HRV-C15 infection 12h	Experimental variable:HRV-C15 infection 24h	Experimental variable:HRV-C15 infection 4h	Experimental variable:HRV-C15 infection 12h	Experimental variable:HRV-C15 infection 24h	Experimental variable:HRV-C15 infection 4h	Experimental variable:HRV-C15 infection 12h	Experimental variable:HRV-C15 infection 24h	Experimental variable:HRV-C15 infection 4h	Experimental variable:HRV-C15 infection 12h	Experimental variable:HRV-C15 infection 24h	Experimental variable:HRV-C15 infection 4h	Experimental variable:HRV-C15 infection 12h	Experimental variable:HRV-C15 infection 24h	Experimental variable:Preblank	Experimental variable:Preblank	Experimental variable:Preblank	Experimental variable:Midblank	Experimental variable:Postplan	Experimental variable:Postplan	Experimental variable:Postplan
3-HYDROXYBUTANOIC ACID	1168.22	3056.5	1946.13	358.89	2257.68	1743.74	1245.7	60857.35	181199.75	330509.34	67093.82	121399.38	224037.81	47353.11	157343.19	230298.64	61573.64	172913.33	279389.09	64268.43	164310.12	236950.38	269673.38	57503.62	161287.39	78529.34	180919.67	399346.84	70029.52	162348.33	306175.91	64827.56	181882.06	374047.22	59869.2	182756.42	293607.47	65464.31	195955	345243.78	66343.63	222585.52	413628.91	9516.29	3640.73	2325.67	1603.88	983.37	162.45	1968.34
L-SERINE	77752.82	70896.68	73638.73	69519.94	76076.27	75801.5	75709.55	71151.65	70249.7	74660.31	62642.74	76441.22	77815.87	80997.95	73588.76	82270.69	70432.99	68074.06	80087.37	64307.41	69083.59	84124.98	85267.41	64935	72516.06	70460.68	65853.03	65239.22	85142.52	68890.91	53503.22	64672.62	72401.69	58356.98	76763.29	68346.72	83043.66	74855.62	82162.91	64863.75	72841.16	70769.54	61907.29	21661.75	2538.65	2306.89	1662.91	1085.96	634.13	872.66
HOMOSERINE	316719.44	328759.78	322337	324670.53	333028.97	340436.47	329838.59	347931.03	344472.59	367791.28	330810.78	372691	376154.41	312691.59	287049.97	350732	324911.62	363009.53	342393.88	330291.47	346950.12	366228.88	351819.91	313122.59	379976.5	347899.34	353339.66	356746.75	318564.34	335208.53	358634.5	322679.88	320489.16	343287.03	304818.94	333379.28	338209.75	336912.34	365692.34	353803	341328.75	345104.03	342228.72	58318.93	10303.14	11034.18	7540.48	7736.72	7377.35	5159.68
L-CYSTEINE	4641.16	5226.45	4795.19	4208.53	5266.21	6866.9	5052.62	5406.1	3831.11	3718.45	5989.74	4609.52	3703	4298.37	3196.78	3486.01	3819.95	4251.57	2522.48	4605.6	4115.56	3033.91	3239.84	4279.38	4389.28	3660.11	4449.34	2904.3	4565.58	2342.27	3464.5	3676.05	3911.86	3167.34	5530.24	4364.08	3366.59	3317.26	4399.56	3273.36	4126.73	3809.77	3359.65	0	0	0	0	0	0	0
5-OXO-D-PROLINE	9515471	10299356	11115739	11668393	9251115	10813241	11199945	10807826	10391794	11958371	10115649	11105464	11443712	9365161	10805485	11654780	10260512	10793067	11649675	8661429	8911023	8730025	12640053	10584735	11634911	9448253	9653293	10482669	11090153	12151404	10415747	10169119	10267119	10806424	9450839	9370727	9446287	9987416	7733202	9145835	11706045	12043112	11686861	1419054	1983597.88	1944643.38	1500247	1234344.62	1270320	1222485
3-METHYL-2-OXOVALERIC ACID	12771.67	7202.09	8346.15	7435.63	6595.88	4003.48	9580.51	94476.5	143527.11	137472.73	116256.38	148311.8	162652.52	89704.73	131608.7	161190.45	104630.9	138653.81	135639.94	93813.46	128279.12	136510.98	168221.42	117750.53	160873.25	107964.23	144090.58	139642.27	126985.26	156411.64	179251.12	103933.38	139973.56	123672.09	99039.75	150989.2	129026.66	96971.88	172673.98	123179.41	131950.73	178569.25	179360.5	NA	NA	30980.88	9854.75	9274.75	8388.18	8545.42
CREATINE	0	0	0	0	0	0	0	2750	4579.76	6649.3	4289.94	5258.51	6228.73	1165.31	2833.92	5402.08	3151.54	7538.57	8838.36	2376.03	3980.95	6424.41	6591.77	2260.65	4588.73	2454.49	4986.52	8408.18	3264.75	4503.88	8143.71	2953.38	5549.25	7559.38	3696.5	7686.15	10547.91	1709.94	4119.04	9758.5	2411.07	3475.58	8602.43	NA	NA	266.76	0	0	0	0
L-ASPARAGINE	43363.79	36716.45	46903.57	42937.61	31059.29	46847.48	30215.56	37604.64	39795.15	47565.92	34385.2	49220.91	48954.69	37912.73	34698.96	51120.07	37339.75	46570.51	45777.09	46218.02	46909.01	53278.42	44463.52	32094.06	41181.44	32547.83	29028.33	37080.29	37018.78	53055.63	35220.66	34467.57	42856.61	41875.96	40502.91	40261.71	39327.07	34220.97	47420.5	44244.22	42361.12	51838.51	36870.22	NA	NA	804.89	287.64	857.62	386.77	318.79
L-ORNITHINE	156712.23	160290.02	143956.83	141724.23	131477.12	126982.99	162861.98	157073.05	155879.11	136014.77	155838	158047.17	170045.11	143505.14	158424.02	147004.56	150269.55	151143.58	154615.39	158994.62	159416.89	123611.98	165669.45	171113.98	162660.64	161739.33	153791.33	143134.2	166299.17	166272.47	162903.81	156010.67	138057.16	132133.48	147831.55	162000.94	138485.22	140772.92	158236.42	153909.47	145421.81	166713.38	168357.06	NA	NA	464.46	537.75	0	0	0
L-ASPARTATE	37541.34	32028.27	31978.23	35659.33	34074.83	36329.16	35894.79	27168.88	12685.9	6336.6	26460.3	23865.64	12852.45	28178.4	14894.55	6449.86	21153.24	11113.43	6161.96	29373.68	16430.97	10304.75	13630.45	31171.79	23271.12	21690.62	13981.89	7614.36	30074.84	18667.04	13729.72	20154.28	14201.74	7647.54	18619.02	12809.09	5822.83	25417.84	14996.95	12764.16	33405.43	18737.86	15035.8	NA	NA	19770.74	4328.46	3480.09	3003	2871.58
HYPOXANTHINE	700060.31	691689.31	743650.69	689493.81	710904.44	694581.69	720235.19	567129	630279.19	639386.06	603438.56	625739.19	648737.12	587167.06	553046.25	668413.31	593567.5	660671.06	702207.56	595683.44	674301.94	794516.31	701261.19	494502.12	627029.81	584441.75	594092.25	1095708.88	657835.88	562618.69	824327.94	539048	632266.94	874164.31	587959.69	587676.81	890069.5	643766.06	630156.56	1259640	568893.69	662924.5	891211.81	NA	NA	4329.17	4240.88	3964.28	3676.47	4359.66
ETHANOLAMINE PHOSPHATE	0	0	0	0	0	0	0	2182.72	4498.49	5567.88	3107.4	5071.42	7828.99	2917.44	4239.64	5392.84	3466.68	5194.71	6049.55	2439.76	3313.02	5380.45	6057.17	2309.56	4455.71	3761.44	4973.6	9050.52	2048.59	5637.02	11065.26	1819.72	4755.52	9262.45	2657.04	5787.89	8633.06	2794.59	4821.31	10515.89	1877.88	4430.18	8200.95	NA	NA	0	0	0	0	0
L-GLUTAMINE	3602500	3321759	3357334.75	3208861.75	3317109.25	3400747	3041201.75	3509982.25	3333065.75	3608693.25	3227261.75	3379881.25	3901037	3212422	3106849.75	3903803	3445825	3855257.25	3677385.25	3514115.75	3695257	3312558	3171489	2912052.25	3391198.75	3005536.75	3179181.75	3791237.25	3714114.75	3401603.25	3009962.75	3366380.75	3559317.25	3536784	3153230.25	3425546.25	3658620	3165377.25	3886368.75	3462265.25	3181163.25	3503130.25	3384360.25	NA	NA	15568.86	15882.68	14459.21	7739.9	6257.89
L-LYSINE	14812.57	14353.54	12260.08	14759.21	15034.29	9223.44	12915.38	12762.51	12938.69	15224.82	13522.14	15260.01	15956.83	11312.75	13454.11	7666.61	12445.2	12431.93	9827.42	12203.17	13641.74	11737.02	16346.07	15820.8	17534.36	12770.91	13049.81	11883.38	14599.84	16067.52	14783.83	9538.71	12458.52	11344.45	9562.3	9320.22	9649.58	10702.24	14261.38	16772.15	17923.78	13554.96	15097.01	NA	NA	0	0	0	0	0
L-GLUTAMIC ACID	113937.06	124537.48	112842.91	127199.85	116680.5	104998.62	120407.6	102412.49	69851.5	50452.09	113269.5	95927.41	86545.89	86970.04	54692.21	31236.03	80630.75	48713.53	31675.83	114476.69	73495.89	49503.92	63559.62	104212.35	78272.54	95516.91	72288.47	55351	108681.5	97385.27	115171.73	85022.71	59719.52	42239.64	82088.56	48563.02	35942.72	93028.63	65676.38	74888.47	107288.63	88337.91	93006.51	NA	NA	28528.66	11292.82	11044.99	11204.17	8226.5
XANTHINE	33030.56	27690.65	28195.29	29829.42	30819.15	27016.03	30521.22	65156.86	279521.12	608476.25	75898.59	323941.53	588970.19	63637.89	254060.7	475535.34	64002.65	257926.62	522158.75	70465.61	321142.25	615613.5	549476.44	57030.62	264891.47	65356.89	286572.5	576404.44	87502.72	321273.59	600166.5	66500	254073.11	521720.34	72661.3	224214.52	522000.41	92118.6	316671.47	647375	54125.3	276427.06	538672.19	NA	NA	22037.23	31579.83	31002	26387.15	29854.23
L-HISTIDINE	417166.34	407548.75	403490.16	403678	385596.84	416073.53	438940.53	391498.66	420915	476057.12	409406.34	476728.75	443456.09	397618.66	414813.53	399946.34	396158.12	388823	407301.72	416007.09	416662.5	417572.5	448801.28	425678.5	453162.75	423757.97	412857	448412.78	456517.84	429661.59	447555	379266.88	393450.47	370916.28	384441.09	412823.66	381891.16	387948.34	421951.75	463738.28	418629	429581.38	442314.25	NA	NA	10901.8	5424.54	5153.83	2241.11	2435.74
URATE	0	925.14	1017	1648.78	0	0	942.9	485.24	4940.86	40096.43	2717.71	11635.28	40232.11	1028.25	8180.63	25963.38	0	5717.81	17763.71	0	11624.04	28534.2	26969.86	673.56	9582.19	883.12	13876.14	31146.45	1861.99	18688.36	49296.09	0	10393.48	33097.34	0	7188.46	26531.46	1320.73	12303.56	31337.02	1015.42	14009.14	34469.45	NA	NA	647.25	774.94	622.97	573.75	486.54
N-ACETYL-L-LEUCINE	910.45	2059.47	779.42	700.83	880.23	1539.36	833.35	37019.85	90171.68	57283.06	75669.41	107734.1	95439.38	60229.03	70399.65	281550.28	709.58	998.04	960.1	193887.92	132896.02	241610.12	500536.34	151902.05	400083.25	146285.45	113049.38	57967.69	50463.64	132185.39	145522.3	147822.44	121361.66	220050.58	800.48	814.62	793.6	179145.25	225233.42	162056.39	307697.22	338696.66	355519.38	NA	NA	825.51	827.47	807.05	1593.42	1326.12
SUBERIC ACID	16334.75	20431.24	19580.5	16190.96	19781.94	21740.99	21378.6	20448.7	23454.53	22955.93	22910.12	35941.68	47803.04	20747.16	30522.98	95479.88	19349.85	17602.88	26254.98	55367.78	48811.41	88418.59	184563.33	40870.28	133761.89	31922.27	31222.58	24699.45	19727.88	37740.16	41374.56	36072.54	37054.69	62411.5	22175.41	19361.22	22434.21	50541.67	56112.25	58096.76	87946.69	96091.12	104842.4	NA	NA	15781.71	19738.57	18387.78	18795.07	17863.66
L-ARGININE	2728773	2789388	2346202.75	2527027.75	2456494.75	2481416	2631035	2620201.75	2768000.25	3019200.75	2685590.75	2520364.75	2555519.75	2705800.75	2240204.75	2416967.75	2426391	2539092.75	2710238.25	2778433.5	2697960.75	2407247.75	2695716.75	2562862.25	2612305.5	2704265.75	2734646.75	2593350.75	2829587.25	2923762.75	2706145.25	2471422.25	2215722.75	2359832.75	2568564	2656775.75	2608651	2532638.25	2579874.75	2659134.75	2275496.25	2688960	2669892	NA	NA	6174.61	11080.44	9199.69	3149.24	2874.01
ALPHA-D-GLUCOSE	14131256	14616103	15801675	15832660	15973352	14451892	14648403	12502740	14458488	15012995	13841393	12771781	13134839	14218900	13601403	13929175	14182461	13483707	13586717	13496971	13173955	14458701	13137579	13339088	13621813	13864021	13677273	13851532	12448736	12210223	12999504	14705660	13566449	13855723	12963653	14482776	12604125	14335525	15658124	12606320	14304921	13655197	12005148	NA	NA	661.87	1314.96	2166.53	1821.23	1354.75
L-TYROSINE	16232.56	13879.48	15172.42	14641.84	17943.46	14559.27	13573.53	15925.82	11536.57	17029.83	16091.3	15928.6	17521.25	14470.49	16040.25	16983.53	15285.24	15322.92	13211.82	15200.59	16089.04	18926.92	18628.16	16292.08	19330.28	15954.88	15389.52	17135.78	15937.98	14793.57	15043.69	16454.93	17274.63	14095.74	17566.68	16473.89	13956.5	14456.82	13735.67	17463.66	17187.12	17041.73	14962.93	NA	NA	642.42	669.48	502.25	640.99	484.16
AZELAIC ACID	22274.6	18019.65	18336.84	21064.78	23000.97	25132.52	21603.55	20013.07	43313.05	30002.67	38759.72	56532.27	48270.04	35858.98	45456.33	249819.55	25039.73	20827.18	18055.17	190586.61	102069.91	273475.41	392593.5	103831.49	302237.5	71911.58	52214.72	33852.43	33415.72	63174.03	76615.29	58504.7	70009.17	168067.59	19613.66	23146.98	18068.28	149285.98	195407.67	107393.66	221377.92	232028.89	261814.62	NA	NA	18493.2	18886.58	14116.22	20651.52	18886.33
N-ACETYL-DL-METHIONINE	933.49	0	538.72	519.94	0	547.03	674.69	3710.04	13346.95	26352.18	4486.62	14364.1	25293.3	4441.25	9616.55	23258.22	4282.43	11659.12	22786.82	4440.22	14067.33	25348.13	20404.19	3393.59	9371.97	4799.56	12352.48	19126.46	4412.82	15396.91	23533.15	3137.25	12883.21	18138.96	3237.34	12054.07	19212.12	3893.64	13995.48	24122.1	3574.78	10255.11	14655.18	NA	NA	0	0	0	392.96	610.1
D-PANTOTHENIC ACID	183183.83	194560.33	209860.67	181715.08	177540.92	182795.83	190964.31	182696.62	183932.08	187398.89	165209.31	191113.3	204333.06	166019.42	175343.11	168908.02	159468.94	190621	190869.42	192893.2	177538.23	192249.08	203209.3	165724.16	163981.75	184668.12	178783.25	184418.62	195719.55	176568.17	182256.08	168608.19	179336.25	177441.75	167814.03	182438.92	199572.23	184193.55	178696.2	194714.38	181413.58	172587.75	171142.77	NA	NA	0	0	0	0	0
THYMIDINE	19836.39	19070.1	19232.84	20348.62	19454.79	21415.83	19422.4	13741.45	5762.99	3648.59	13322.47	9039.89	4045.65	14270.2	7832.71	3063.69	14557.36	8575.53	2230.28	12837.09	7728.06	5161.9	4624.94	13652.79	8917.91	13022.86	6890.92	3080.83	15301.21	8178.09	5268.04	14389.42	7724.96	3511.84	13647.28	6817.36	3798.31	11674.04	6953.38	5922.26	14550.81	9436.62	3730.09	NA	NA	0	0	0	0	613.52
CYTIDINE	0	0	0	0	554.23	0	0	921.64	5359.27	10481.58	1574.94	5152.7	11747.12	1018.45	4086.25	8280.97	1334.62	1640.77	8343.62	1242.56	5516.9	9078.33	11034.04	1794.49	4997.09	860.46	6958.26	9499.11	1932.74	5776.35	11359.04	2531.52	3426.52	8422.43	963.38	4645.98	7555.36	1104.28	4482.62	15166.66	847.69	5638.29	11005.39	NA	NA	0	0	0	0	0
URIDINE	0	677.05	0	0	0	0	0	21973.62	54480.56	115883.45	32332.97	66113.14	106595.07	21403.87	54610.67	108179.59	12824.92	39661.26	81869.69	29090.86	55240.48	109521.57	106552.16	17744.16	51272.73	20232.48	49600.92	121967.74	26018.28	65855.73	95931.22	22742.97	45891.75	95585.72	13167.14	35509.97	75736.04	27193.27	61979.79	157228.3	20946.62	50415.76	100466	NA	NA	536.8	0	0	0	526.85
GLUTATHIONE	7949.78	13226.7	5185.68	6884.61	5778.56	9313.67	12103.56	2453.97	6642.46	4417.28	2190.62	8459.64	6745.52	6393.83	5645.59	6883.92	8434.26	5821.33	4012.29	7477.28	7124.95	6129.11	9845.03	3310.13	6656.36	4267.92	6815.9	10015.83	4753.84	4783.66	7685.98	3194.31	8700.06	5729.5	5504.39	12066.22	3919.38	5857.04	4503.08	2589.05	8468.16	5876.54	2996.52	NA	NA	0	0	0	0	0
FOLIC ACID	8717.52	10373.47	9678.65	7762.47	8105	11398.11	9310.21	9225.2	8220.28	10087.77	10280.02	7872.07	7955.35	7499.29	8715.31	9425.96	9050.72	10223.89	6734.43	6604.78	8229.81	7524.32	9644.18	5834.66	9266.75	9350.4	6132.43	8381.26	5837.51	9329.94	9266.81	9758.69	9908.14	9459.16	7807.56	7696.09	9458.71	6709.12	7611.61	10381.31	10380.14	10315.4	8380.11	NA	NA	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
3-HYDROXYBUTANOIC ACID
L-SERINE
HOMOSERINE
L-CYSTEINE
5-OXO-D-PROLINE
3-METHYL-2-OXOVALERIC ACID
CREATINE
L-ASPARAGINE
L-ORNITHINE
L-ASPARTATE
HYPOXANTHINE
ETHANOLAMINE PHOSPHATE
L-GLUTAMINE
L-LYSINE
L-GLUTAMIC ACID
XANTHINE
L-HISTIDINE
URATE
N-ACETYL-L-LEUCINE
SUBERIC ACID
L-ARGININE
ALPHA-D-GLUCOSE
L-TYROSINE
AZELAIC ACID
N-ACETYL-DL-METHIONINE
D-PANTOTHENIC ACID
THYMIDINE
CYTIDINE
URIDINE
GLUTATHIONE
FOLIC ACID
METABOLITES_END
#END