#METABOLOMICS WORKBENCH bhoffmann18_20230626_900004 DATATRACK_ID:4119 STUDY_ID:ST002761 ANALYSIS_ID:AN004490 PROJECT_ID:PR001719
VERSION             	1
CREATED_ON             	June 26, 2023, 9:41 am
#PROJECT
PR:PROJECT_TITLE                 	SD Rat Metabolomics in Response to Salt
PR:PROJECT_TYPE                  	Untargeted Four-Mode Metabolomics
PR:PROJECT_SUMMARY               	This study analyzed the effects of a high salt (HS; 4.0% NaCl) diet upon the
PR:PROJECT_SUMMARY               	kidney, arterial plasma, and renal venous plasma metabolomic profiles of normal
PR:PROJECT_SUMMARY               	Sprague-Dawley rats.
PR:INSTITUTE                     	Medical College of Wisconsin
PR:DEPARTMENT                    	Physiology
PR:LABORATORY                    	Dr. Allen W. Cowley
PR:LAST_NAME                     	Cowley
PR:FIRST_NAME                    	Allen
PR:ADDRESS                       	8701 W. Watertown Plank Rd, Milwaukee, WI 53226
PR:EMAIL                         	cowley@mcw.edu
PR:PHONE                         	414-955-8277
PR:FUNDING_SOURCE                	NHLBI
PR:CONTRIBUTORS                  	Satoshi Shimada, Brian R. Hoffmann, Chun Yang, Theresa Kurth, Andrew S. Greene,
PR:CONTRIBUTORS                  	Mingyu Liang, Ranjan K. Dash, Allen W. Cowley Jr
#STUDY
ST:STUDY_TITLE                   	Metabolic responses of normal rat kidneys to a high salt intake (Urine)
ST:STUDY_TYPE                    	Time-course metabolomics experiment
ST:STUDY_SUMMARY                 	In this study, novel methods were developed which allowed continuous (24/7)
ST:STUDY_SUMMARY                 	measurement of arterial blood pressure and renal blood flow in freely moving
ST:STUDY_SUMMARY                 	rats and the intermittent collection of arterial and renal venous blood to
ST:STUDY_SUMMARY                 	estimate kidney metabolic fluxes of O2 and metabolites. Specifically, the study
ST:STUDY_SUMMARY                 	determined the effects of a high salt (HS; 4.0% NaCl) diet upon whole kidney O2
ST:STUDY_SUMMARY                 	consumption and arterial and renal venous plasma metabolomic profiles of normal
ST:STUDY_SUMMARY                 	Sprague-Dawley rats. A separate group of rats was studied to determine changes
ST:STUDY_SUMMARY                 	in the cortex and outer medulla tissue metabolomic profiles before and following
ST:STUDY_SUMMARY                 	the switch from a 0.4% to 4.0% NaCl diet.
ST:INSTITUTE                     	Medical College of Wisconsin
ST:DEPARTMENT                    	Physiology
ST:LABORATORY                    	Dr. Allen W. Cowley
ST:LAST_NAME                     	Cowley
ST:FIRST_NAME                    	Allen
ST:ADDRESS                       	8701 W. Watertown Plank Rd, Milwaukee, WI 53226
ST:EMAIL                         	cowley@mcw.edu
ST:PHONE                         	4149558277
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#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           	-	20220107_Cowley3_Blank_C18pos_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_3_20220108145336	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3_20220108145336; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_8_33-417-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_14_81-463-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_45-421-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_18_69-434-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_20_57-429-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine__C18pos_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine__C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_3_20220109231151	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3_20220109231151; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_1_81-463-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_8_33-417-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_13_57-429-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_19_45-421-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_20_69-434-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_1_20220114102319	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220114102319; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_4	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_1_20220116052940	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220116052940; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_2_20220116155333	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2_20220116155333; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_3_20220117004515	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3_20220117004515; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_4_20220117093703	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4_20220117093703; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine__HILICpos_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine__HILICpos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_4	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
#COLLECTION
CO:COLLECTION_SUMMARY            	Plasma was collected through an arterial and renal venous catheter throughout
CO:COLLECTION_SUMMARY            	the study (200 µL of arterial and renal venous blood were sampled at the day 7,
CO:COLLECTION_SUMMARY            	14, and 21). Overnight urine (18 hours) from the day before the blood draw was
CO:COLLECTION_SUMMARY            	collected on ice. The kidneys were collected either at 14 days of HS (HS14) or
CO:COLLECTION_SUMMARY            	21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected for
CO:COLLECTION_SUMMARY            	comparison. The collected kidneys (n=5 for each group for metabolomics) were
CO:COLLECTION_SUMMARY            	dissected to cortex and outer medulla and snap frozen with liquid nitrogen.
CO:COLLECTION_SUMMARY            	Plasma, urine and tissue were stored in -80°C until further analysis.
CO:SAMPLE_TYPE                   	Urine
CO:STORAGE_CONDITIONS            	-80?
#TREATMENT
TR:TREATMENT_SUMMARY             	Rats (n=7, 10-11 weeks of age) were performed renal blood flow (RBF) probe
TR:TREATMENT_SUMMARY             	implantation and femoral arterial catheterization5. Briefly, rats were
TR:TREATMENT_SUMMARY             	anesthetized with isoflurane and arterial catheter was inserted. Following an
TR:TREATMENT_SUMMARY             	abdominal incision, RBF probe was implanted on left renal artery and the cable
TR:TREATMENT_SUMMARY             	was exposed at nape of the neck via the subcutaneous route. In addition to the
TR:TREATMENT_SUMMARY             	RBF probe implantation, renal venous catheter was inserted through the femoral
TR:TREATMENT_SUMMARY             	vein and placed in the left renal vein and secured to the luminal wall with 10-0
TR:TREATMENT_SUMMARY             	nylon. RBF and BP via arterial line were measured by conscious freely moving
TR:TREATMENT_SUMMARY             	rats and recorded on average of every minute for 24 h/day. After 7-10 days of
TR:TREATMENT_SUMMARY             	recovery period, 200 µL of arterial and renal venous blood were sampled and
TR:TREATMENT_SUMMARY             	that blood was replaced from donor rats before and following 7, 14 and 21 days
TR:TREATMENT_SUMMARY             	after the switch in diet from 0.4% (LS) to 4.0% (HS) salt diet (Dyets Inc,
TR:TREATMENT_SUMMARY             	Bethlehem, PA). Overnight urine (18 hours) from the day before the blood draw
TR:TREATMENT_SUMMARY             	was collected on ice. The kidneys were collected either at 14 days of HS (HS14)
TR:TREATMENT_SUMMARY             	or 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected
TR:TREATMENT_SUMMARY             	for comparison. The collected kidneys (n=5 for each group for metabolomics and
TR:TREATMENT_SUMMARY             	mRNAseq analysis) were dissected to cortex and outer medulla and snap frozen
TR:TREATMENT_SUMMARY             	with liquid nitrogen. Plasma, urine and tissue were stored in -80°C until
TR:TREATMENT_SUMMARY             	further analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma/Urine Metabolite Extraction. Metabolites were extracted from 20 µL of
SP:SAMPLEPREP_SUMMARY            	plasma and 20 µL of urine from each SD rat in the study according to standard
SP:SAMPLEPREP_SUMMARY            	operating procedures in the Mass Spectrometry and Protein Chemistry Service at
SP:SAMPLEPREP_SUMMARY            	The Jackson Laboratory34. Metabolites were extracted using 500 µL of an ice
SP:SAMPLEPREP_SUMMARY            	cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) buffer; the sample was
SP:SAMPLEPREP_SUMMARY            	part of the water fraction. Caffeine, 1-napthylamine, and 9-anthracene
SP:SAMPLEPREP_SUMMARY            	carboxylic acid were all added at 0.5 ng/ µL in the extraction buffer as
SP:SAMPLEPREP_SUMMARY            	internal standards. Each sample was then vortexed for 30 seconds on the highest
SP:SAMPLEPREP_SUMMARY            	setting, subject to one minute of mixing with the Tissue Lyser II in pre-chilled
SP:SAMPLEPREP_SUMMARY            	cassettes, and then sonicated at 30 Hz for 5 minutes of 30 seconds on 30 seconds
SP:SAMPLEPREP_SUMMARY            	off in an ice water bath. Samples were then placed in the -20°C freezer
SP:SAMPLEPREP_SUMMARY            	overnight (16 hours) for extraction. Following the extraction, samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged at 21,000 x g at 4°C and supernatant from each metabolite extract
SP:SAMPLEPREP_SUMMARY            	was equally divided into five 2 mL microcentrifuge tubes. Each sample
SP:SAMPLEPREP_SUMMARY            	supernatant was divided into five equal volume aliquots, one for each of the
SP:SAMPLEPREP_SUMMARY            	four modes and the rest to create equal representation pools of all samples, one
SP:SAMPLEPREP_SUMMARY            	for each mode. Each aliquot was then dried down using a vacuum centrifuge for
SP:SAMPLEPREP_SUMMARY            	storage at -80°C until further use. Tissue Metabolite Extraction. Metabolites
SP:SAMPLEPREP_SUMMARY            	were extracted from 20 mg of kidney cortex and medulla from each SD rat in the
SP:SAMPLEPREP_SUMMARY            	study according to standard operating procedures in the Mass Spectrometry and
SP:SAMPLEPREP_SUMMARY            	Protein Chemistry Service at The Jackson Laboratory34 as described for the
SP:SAMPLEPREP_SUMMARY            	plasma and urine samples with slight modification. Metabolites were extracted
SP:SAMPLEPREP_SUMMARY            	using 1000 µL of an ice cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O)
SP:SAMPLEPREP_SUMMARY            	buffer containing internal standards as above per 20 mg of sample to ensure the
SP:SAMPLEPREP_SUMMARY            	extraction equivalents were normalized. Each sample had a 5 mm stainless steel
SP:SAMPLEPREP_SUMMARY            	bead added, then were pulverized in extraction buffer for two minutes
SP:SAMPLEPREP_SUMMARY            	usingTissue Lyser II. Samples were then placed in the -20°C freezer overnight
SP:SAMPLEPREP_SUMMARY            	(16 hours) for extraction and the supernatant was collected as with the
SP:SAMPLEPREP_SUMMARY            	urine/plasma samples. Each sample supernatant was divided into five equal volume
SP:SAMPLEPREP_SUMMARY            	aliquots, one for each of the four modes and the rest to create equal
SP:SAMPLEPREP_SUMMARY            	representation pools of all samples, one for each mode. Each aliquot was then
SP:SAMPLEPREP_SUMMARY            	dried down using a vacuum centrifuge for storage at -80°C until further use.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	This chromatography method was utilized for all HILIC negative polarity runs in
CH:CHROMATOGRAPHY_SUMMARY        	this study.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Agilent InfiinityLab Poroshell 120 HILIC-Z (2.1 x 50 mm; 2.7 micron;
CH:COLUMN_NAME                   	#689775-924)
CH:SOLVENT_A                     	10 mM ammonium acetate in H2O, pH 9.0 with 0.1% AffinityLab Deactivator
CH:SOLVENT_A                     	Inhibitor (Agilent, #5191-3940; Solvent A3)
CH:SOLVENT_B                     	85% ACN with 10 mM ammonium acetate in H2O with 0.1% AffinityLab Deactivator
CH:SOLVENT_B                     	Inhibitor (Solvent B3)
CH:FLOW_GRADIENT                 	0-1 minutes at 2% A/98% B, 1-11 minutes from 2% A/98% B to 30% A/70% B, 11-12
CH:FLOW_GRADIENT                 	minutes from 30% A/70% B to 40% A/60% B, 12-16 minutes from 40% A/60% B to 95%
CH:FLOW_GRADIENT                 	A/5% B, was held at 95% A/5% B from 16-18 minutes, 18-20 minutes from 95% A/5% B
CH:FLOW_GRADIENT                 	to 2% A/98% B, and was re-equilibrated from 20-25 minutes at 2% A/98% B
CH:FLOW_RATE                     	0.1 mL/minute
CH:COLUMN_TEMPERATURE            	25C
CH:INTERNAL_STANDARD             	Caffeine, 1-napthylamine, and 9-anthracene carboxylic acid were all added at 0.5
CH:INTERNAL_STANDARD             	ng/ µL in the extraction buffer as internal standards
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	The Jackson Laboratory Mass Spectrometry and Protein Chemistry Lab
#MS
MS:INSTRUMENT_NAME              	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE              	Orbitrap
MS:MS_TYPE                      	ESI
MS:ION_MODE                     	NEGATIVE
MS:MS_COMMENTS                  	HILIC negative urine data: The tandem mass spectrometry RAW data files
MS:MS_COMMENTS                  	(consisting of MS1 and MS2 spectra collected) were analyzed using Thermo
MS:MS_COMMENTS                  	Compound Discoverer (v3.2.0.421). The MS1 and MS2 data was searched against the
MS:MS_COMMENTS                  	Thermo mzCloud database, ChemSpider database, Metabolika Pathways, and mzLogic
MS:MS_COMMENTS                  	predicted composition in the Compound Discoverer workflow.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Area
MS_METABOLITE_DATA_START
Samples	20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055	20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214	20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg	20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep	20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg	20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep	20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg	20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep	20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg	20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep	20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612	20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731	20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg	20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep	20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg	20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep	20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg	20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep	20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg	20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep	20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537	20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657	20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg	20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep	20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg	20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep	20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg	20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep	20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg	20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep	20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815	20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934	20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334	20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453	20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg	20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep	20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg	20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep	20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg	20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep	20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927	20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406	20211101_Blank_Cowley3_Urine_HILICneg_2	20211101_Blank_Cowley3_Urine_HILICneg_3	20211101_Blank_Cowley3_Urine_HILICneg_4	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4
Factors	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS14 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS21 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:HS7 | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:LS | Source:Urine | CF:Urine	Treatment:n/a | Source:n/a | CF:Urine	Treatment:n/a | Source:n/a | CF:Urine	Treatment:n/a | Source:n/a | CF:Urine	Treatment:n/a | Source:n/a | CF:Urine	Treatment:n/a | Source:n/a | CF:Urine	Treatment:n/a | Source:Urine Pool | CF:Urine	Treatment:n/a | Source:Urine Pool | CF:Urine	Treatment:n/a | Source:Urine Pool | CF:Urine	Treatment:n/a | Source:Urine Pool | CF:Urine	Treatment:n/a | Source:Urine Pool | CF:Urine
4-Acetamidobenzoic acid	1145650432	1030981971	1137474040	580604300.2	2079178136	1112685054	943967673	365383109.4	2774176946	1568946361	568990376.8	469463034.2	602919180.7	494390704	1830657817	745684263	1443530330	685194996.8	2126607683	1494483724	2029918583	1760217802	875137862	488742372.2	2160855575	1099159230	2604387049	1819442037	1144203960	702550455.4	1281112080	1027163704	1497663302	1158598121	4039795724	3228606745	799423143.3	4300978031	3548666541	2324685573	174581.5105	128993.9909	120243.0175	133422.2622	585824.7872	1034968639	1033935627	1221060521	1132481272	1223648342
Ethylmalonic acid	432438378.1	324977832.1	352409344.8	119728226.4	467797174.3	139386795.2	492729872.2	130758847.4	632519926	388456690.8	193609664.9	121783633.2	462407540.8	245241923.2	686280804.9	27622738.66	476827837.3	135761290.8	485700246.5	390693114.2	433712422.9	339435736.3	430455996.1	125908989.1	520155569.4	191832081.9	630658331.4	430808982.1	414892621.2	145028976.7	825989081.2	10377416.86	1013299265	655377823.7	215916589	1343448893	199867174.9	1355434014	3458632553	1395967022	301120.5591	47627.13354	51622.56921	52415.81891	49899.59419	317934754.8	274958300.9	282672259.7	320166375.1	359240004.5
p-Cresylsulfate	291550600.5	284738869.2	121375479.9	71168343.49	153066596.5	74290903.63	212599637.8	83816071.01	173615460.1	119767045.4	44398364.17	36329740.23	146750257.9	96091334.98	539796651.5	182510503	314274432.4	182649658.8	107822687.7	75698777.84	322800963.6	262945205.7	252166573.8	155642662.2	630779595.9	286469715.1	358966107.9	223295780.6	131237668.2	95379934.32	530551770.7	522395601.3	932599480.4	766274986.9	3169283910	1368601444	1759409328	960612607	2841459486	2100504998	197121.3313	875259.0491	268835.0843	250548.648	680084.9523	351798918.6	365322218.8	366785046.8	339903517	346236873.8
Mesaconic acid	1383302531	1021073517	1106024165	805229831.1	1614005038	853627078	2119689992	721932219.7	3473291552	2114469593	1489815018	971408989.7	1575912584	981182333.7	1931546491	13997079.33	1328904570	1154479195	2638269765	1752858350	1268737937	1066130708	984146056.3	666901384.6	1762756610	512892461.7	2946444455	1688149330	2553092210	1543768165	1585344267	1157937681	1887383770	1714725043	236965587.8	1392106347	1674537914	1560438957	4269591442	3042971734	179179.2061	783868.3393	91753.93736	123130.0192	510824.6362	1091218619	1340945582	1219661599	873100206.7	1003326813
4-Hydroxy-2-oxoheptanedioic acid	1478831215	1089365701	1100786839	811158333.8	1571827486	832575106.4	2060697977	693356229.6	3099236322	1876593415	1596365108	1037016900	1646447496	1022165102	2006808034	677907707.4	1278470073	1126050740	2437742656	1601144662	1374541083	1151261231	1031291935	695344633.6	1786145866	520457784.8	2880943212	1659895561	2287127205	1381797585	1709332764	1251345231	2031179923	1843813790	226589807.3	1345526232	3136160063	1416657927	3877325674	2746416252	61268.12643	120151.6048	66996.55613	85028.80511	95252.00825	1180353754	1913625413	1276918669	858223021.1	412989035.9
paracetamol sulfate	92572800.76	80314401.96	407275917.2	162095818.7	1618323730	750787114.9	947889269.6	408006659.9	115224821.9	539743878.3	427277466.7	179834200.4	753345249.2	504815109.1	989250172.1	250629566.4	52970912.88	253515460.9	717325295.9	478883655.5	132276622.8	117138326.9	99175421.33	428787671	149922327.7	512734996.1	102148451.2	131863959.6	478925016.8	304613828.6	1043199191	817837325.5	139445924.1	622486197.8	394653532.8	456226318.7	853895853.1	3004872419	375202602.1	2849224651	75227.33183	120968.148	73910.49587	79818.74741	88299.89373	626255352.3	676531820.4	605207966	65120865.69	647324287.9
Phenylacetylglycine	452150573.9	359918876.5	329567980.8	177643553.9	1044133005	365227658.1	748520999.2	251508349.6	531135656.5	259828675	188316229.5	140954051.8	653837878.6	518399674.1	668969531.7	399249388.2	725256858.7	422664397.4	185018860.2	118183054.9	774103966.7	572089751.1	505897702.3	436684185.3	732716573.4	477213400.6	353661962.9	221400921.9	305932997.3	210954972.7	1134843147	1369023996	599014792.1	1317584725	750864394.4	2619420539	480830815.8	301752577.5	583972914.1	493569742.4	111662.0966	94300.11562	99643.84574	151842.8962	99329.53213	643243647.2	463042217.1	347729812.2	535506608.5	664211577.7
Hexose	837608160	854954043.4	386615836.9	197043410.3	327484990.9	143818725.5	418314314.3	151746852.2	631299212.5	434890461.6	1165548678	1132038903	589718536.5	287760037.4	477982358.1	259259852.5	464765797.5	165250376.4	325589468.3	227221763.2	880320280	586619459.6	284734253.2	94015616.13	878035514.4	356971233.1	1412848266	490201475.2	512712324	303453486.2	1574856712	1275443260	925554876	588183296.2	808212618.1	352417457.9	701601648.8	565912324.3	1165681933	796875894.8	277880.4551	236802.7291	242355.9496	475451.0873	243534.4576	2492950915	2187221838	1565420848	2298206772	2065316720
4-phenolsulfonic acid	74931660.26	73612823.82	75610701.96	46147743.7	1390688397	1029829595	808771651.1	380683323.9	1172226988	862426559.4	455629400.3	357231961.7	767335236.1	608183026.3	80762771.79	27100282.66	52989735.11	30274001.04	967897622.3	709544146.8	1379728775	1185418803	51470808.13	33796673.34	179447615.6	92461305.24	1064289353	714145304.5	260956934.9	198454713.9	1832943754	1673675864	71149371.36	48794697.95	914395835.8	438733930.6	84005279.38	69700629.12	156389472.9	103022791.5	62034.01034	67819.67594	59062.70899	62986.2639	91616.61866	411289089.9	394539129.7	398056235.7	382179078.9	431908574.6
Methylmalonic acid	114537624.8	174515389	184872493.9	189133472.8	577195140.9	353677514.3	1660600039	901355106.9	220183644.3	216147833.3	65981763.31	66135053.27	147321213.2	210036865.2	209484731.1	139477891.4	326955212.6	466124144	763050269.2	161635216.8	180849084.1	152636852.7	137643727.1	180820584.5	399551805.8	264788012.6	260438455.5	234415507.7	294466272.2	148351143.1	699295405.1	736445051.1	198693098.4	278462856.6	1045115486	640347931.4	1002542190	597045944.2	1264209608	809111649.3	157811.3218	1712055.602	1096585.78	158676.882	146132.382	240148660.2	202691202.6	192439712.7	215079351.8	261081974.6
5-Hydantoinpropionic acid	257436083.3	203859171.6	227896416.6	154174125.7	348119533.1	146528211.5	57661526.1	16768118.69	1042643790	436325571.4	200613236.3	122216819	79645400.01	29768423.11	269427969.1	319971.898	346952580.2	166410336.8	1540102420	1231659347	208766371.5	195973474.1	26563408.89	12080556.58	128481832.9	110328968.3	416211417.4	437708336.3	234164552.8	108329072	174695371.5	93187593.48	31530601.28	26302690.34	575102450.6	328775796.5	438586073.8	478869766.4	523216491.2	299269357.9	66462.14299	88790.70122	80446.14123	101756.7196	84746.72596	213175342.9	209879432.5	177922726.6	145644067.8	207474520.3
Stearic acid	424964818.6	424394266.2	481668549.4	287918457.2	447969103	248497905.9	527899164.8	259931540.8	926497461.3	550652363.2	231577264.3	173522789.3	370693658.3	223531211.7	140834781.3	70710778.58	220789740.3	160098708	277484351.5	231175850.5	499199151.8	409527722.6	998161631	543637714.7	567085172.4	256064104.3	421554829.7	317406354.7	465580621.1	287579580.4	283271733.4	262267384.7	246918581.9	234537665.1	156691712	85653315.38	355347087.2	248624156.8	180776694.1	123734647.9	146675925.4	152477723.9	159400086.8	156817076.2	160529068.7	236687571.7	233389238.1	250006485.3	235430079.8	255880065.8
Isobutyric acid	112486576.9	100933930.2	99169346.89	41891536.76	159897171.1	48455647.37	163853526.2	40948009.82	216988924.1	110612794	56485203.07	42137032.07	132727721.4	69023852.48	188403527.5	46151746.95	132594622.5	42587114.62	161365252.6	118173969	129769112.8	94912012.41	116886251.7	41421881.76	171579169.7	57608711.6	208254948.2	120624357.4	141845577.4	79857662.4	216434986.1	195217271.7	11742840.38	203792018.6	105541275.6	339648429.9	622752749.8	347822053.7	968312533.6	433491371.6	452016.4355	126041.4195	396896.7646	135581.1042	306977.7385	107950802.2	96028385.09	93689930.86	111975137.1	113580864.5
9-Oxononanoic acid	152669195.1	129855632.4	114801534	60295459.16	201726838.9	94481522.18	172605347	65727719.2	211968294	127407072.5	57917958.12	38596723.16	55779492.06	40445152.4	249506711.7	89801051.82	125109901.7	49188659.03	178055314.6	110099578.6	197494877	140769729.7	298299106.8	145334858.6	298973993.4	142416885.4	167902426.3	112814931	124254114.3	73459683.59	54400499.98	44316800.95	137146081.2	108949943.2	864892963.5	532075794.8	376912688.7	279686880.8	203423401.6	143101648.3	1029757.991	1358000.022	1179271.331	1231933.414	1265357.106	93779546.56	94484875.86	97083650.98	92390992.38	96365134.52
2-Oxoglutaric acid	15491963.25	12316323.98	11925818.78	8407381.701	13151371.27	5620863.858	8065674.227	109932.4579	33148453.48	13426032.26	66790211.52	19543428.06	29117428.24	12989809.44	15648936.15	94973.18722	48942620.41	14104476.61	34806224.29	14887998.48	21808904.83	14102796.11	7047299.268	90560.89606	10924422.95	7067973.474	20731817.08	14928310.46	28667208.77	6847668.069	637064272.7	501768078.5	167407295.2	88741577.11	189870999.5	70660853.55	46448602.22	84661031.46	144368697.8	89987377.09	76514.73977	138214.6876	75993.55202	82313.59445	119798.89	23986817.42	27757195.81	25932750.42	17883674.46	22822940.57
Itaconic acid	37241023.81	34081540.6	20918741.03	61371310.56	34315087.83	84977905.26	41806383.52	18864182.19	63656420.13	58431529.84	40646453.58	67885444.94	63129998.47	60317531.47	89411716.25	184554635.5	92316974.2	33710181.4	48777000.68	51435304.13	106890401	82494811.02	11815836.54	12427984.28	25524772.7	39711316.73	127945850.7	68324414.55	24454191.86	30791812.01	350478528.3	237164477.6	225840359.5	288424480.1	493301705.5	344483901.9	849143025.3	281548948.9	376327259.4	261824616.7	66400.1566	696785.0119	68040.78658	570478.8548	223085.6198	8078274.353	7781947.538	7531427.865	8196883.734	7991084.358
N-(4-Hydroxybutanoyl)glycine	281785932.3	211629141.6	197909585.9	57895766.33	268124290.1	80591356.41	115393020.1	48502386.51	446268325.6	228547453.7	144308289.7	90307298.71	146931873.9	137384344.4	329307750.7	75560879.14	165272740	63509697.2	326877038.9	177979015	203273272	174020029.2	42943121.22	34308127.74	277518795.4	67178644.95	433110124.8	287158861	196716564.8	99885394.39	295778370.9	278400284	201374540.7	190181792.1	833329441.8	280936823	390443550.1	309835166.4	493158514.8	492910391.6	69809.71349	54134.43974	102451.8179	50423.65208	83827.98089	114829725	120657351.3	74913661.33	70830929.35	79796905.43
Sulfosalicylic Acid	30869417.14	125027232.4	160616663.1	41877183.07	235628318.7	74213521.04	187438327	49908484.27	179140999.8	91709014.13	43936525.96	88247218.37	94613472.68	75624786.62	66235115.89	48857148.58	147219836.4	49219070.34	174535778	85988915.61	96692515.71	60561162.72	89429445.77	59839725.56	89262072.46	80738632.4	173807406.6	201705927.2	67601251.91	37745970.25	196726181.1	88988977.91	130789801.1	73402953.31	784536360.7	361468988.4	504592910.3	367164695.5	372810340.7	221866611.4	41765.58763	48659.77524	40508.78507	45934.84644	45454.235	62927404.15	58347982.6	38875087.54	81691053.56	41477751.31
3-Phenyllactic acid	40458007.07	33277620.92	9572158.702	6387437.957	41091366.09	16225293.96	12113189.9	2098227.305	152685353.9	65863618.04	16798034.54	8310011.104	7020894.579	2679544.337	117962194.8	61893814.02	45881988.01	11858722.84	98684281.62	66934567.49	80559337.75	59834715.1	16331681.45	465567.0612	178219440.4	35355869.3	186968813.9	93534712.55	14526480.32	8453381.484	26015671.3	27918849.87	29621324.16	15416760.64	660173816.1	272014135.8	143402914.7	94509057.12	550335421.6	424940122.8	116345.5794	74326.04027	98404.23114	87636.41519	104131.8412	42959705.75	39800452.56	37097211.26	34893949.41	41978944.29
2-(Acetylamino)hexanoic acid	48225358.91	43612969.68	123410513.9	57553996.4	159054373.7	87511630.42	139994202.1	38504361.32	107337225.2	75429629.14	56160206	36369233.25	69226722.17	47594585.06	59549470.18	24051545.34	123456436.5	73193425.08	102306575.2	37684544.78	68192601.25	98918797.76	97638676.34	47493431.82	81690187.52	47194675.12	76033064.27	74057877.38	90218667.83	100492373.2	104313934.6	152819254.2	52671835.96	60774305.66	228645190.3	122809666.5	789137621.1	433698115.9	163010154.9	113218315.7	41379.22729	64060.16547	99380.36525	53305.97619	226145.9333	62486460.22	59453060.93	44522218.43	36514690.69	59729236.98
4-Toluic acid	504195977.5	483853449.4	691057071.5	380481265.3	621347442.9	334548848.7	411255763.8	145208615.2	488240456.3	334172272.2	393207212.7	336441860.9	165741737	44529206.25	326614208.6	109267061.1	308463676.5	171282051.2	316458714.5	233635094.2	556034258	433691538.7	414679685.4	205638568.9	561073588.1	289937414.3	428967067.3	306967903.9	536341875.7	347779306	284944166.1	248333984.6	331546491.4	241902134.9	208680078.9	135093921.3	223883247.5	151213352.5	225046891.9	135538639.6	135493872.1	134986815.3	139433606.8	128443657.2	136879082.6	455957165.1	449520607.4	446181290.8	449580351.9	458154744.1
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid	91370813.72	90161632.84	81522064.35	55914635.8	116487795.8	77959794.02	65988376.63	39563973.73	128216458.2	105668077.3	64333283.31	103488378.7	77120885.41	66825756.76	149834976.4	49620969.4	136480216.6	99380347.64	97840990.14	55706980.31	94908018.67	71532461.05	91085587.71	58501705.52	115487242.9	55229356.08	169852739.1	114739379.5	81108819.67	64458422.37	184769662.9	115048971.1	116896110.1	74587354.42	261476072.2	192870854.9	619963125	544164462.7	252370998.8	226073694.2	33094.04184	35647.84344	33135.54034	35471.99413	35806.47454	127627885.6	102430476.5	94664153.9	94848300.69	144570094
ureidoacrylic acid	144645680.8	137505413.3	136519374.5	101406089.7	233031540	155655169	138546059.9	86365113.25	215532175	206079426.9	76834562.72	59916091.02	39567582.66	28688020.79	159689069.3	35637948.42	295821908.2	144926973.4	254741253.6	225984349.1	134903848.5	123751281.9	184990404.7	118426513	180290241.9	106039658.8	396273283.1	253676840.8	137840483.3	99926005.49	196719609	222032817.1	159136997.7	131413662.8	490346637	454295516.1	492220831.6	473163670.7	423999737.5	376642696	156240.8477	1255982.987	185720.4389	718078.129	172511.4545	191875953.5	191871099.2	195884881.5	191334517.4	196406251.2
3-Hydroxyvaleric acid	60888151.26	36685576.38	48574144.28	24662636.04	75260672.29	54412875.09	38122116.22	25514621.12	67034565.44	42174326.58	26729536.57	20873512.91	27258050.47	25214373.87	36155662.83	27646411.49	42253711.46	15182570.68	53056199.99	32648522.88	87591647.61	51620106.46	42941913.66	26980303.68	59829630.72	40850441.19	55027954.18	33942989.26	33835357.86	25920456.94	57451144.66	41766381.89	33662353.41	32073068.78	231680752.9	129799302.9	459611853.6	229106915.9	289314040.1	174599747.5	751726.1696	5806001.202	5353210.648	935678.7601	4442421.671	51882882.14	47862649.57	37617586.22	30970457.88	44129932.78
N-Acetyl-DL-norvaline	14022043.46	108451212.3	144810105	47754662.31	199560977.2	52306473.37	115590884.1	29502129.67	257403035.7	152137792.4	35557038.14	33930794.49	126885785.9	63176127.42	151999393.5	46017536.97	199931383.1	51465892.23	123917760.1	119603319.3	48857560.17	62776627.15	62523682.8	44429007.89	157457882.5	67579347.36	177768394.6	116634378.9	77534268.85	41762698.43	198615403.6	26738371.5	79957819.46	26954141.6	267655974.5	134904418.3	534458503	286734943.1	519696111.2	184320703.8	88606.83324	564271.9831	82430.9356	96674.7333	99737.00386	111410136.4	100933696.7	102938812.9	114575402.9	118941719.5
Uracil	133737924.4	130561813.4	134006946.8	96995219.67	229061721.2	153744997.4	136463759.3	83576444.02	214833412.8	175566524.3	72629625.49	55181106.47	36039153.63	27276844.86	155692064.3	33733959.02	289549278.5	142988384.4	252859568.5	225804518.3	130014026.3	116367687.9	179814666.7	112287386.7	177223760.9	100656917.1	391054623.2	249385730.8	136895699.6	99889915.97	189933844.3	214826756.7	149757014.2	123896650.8	460986649.6	448952739.7	483804503.5	468174599.3	411966301.3	366062936.8	54813.73671	1341568.413	51802.08921	53473.63652	52489.32999	184928683.6	182973604.5	190915241.6	187911203.2	194534341.6
N-[(2S)-2-Hydroxypropanoyl]glycine	76800431.17	192903779.5	159856581.3	74396163.09	140591978.5	64052388.44	99484563.72	42500626.76	180873015	113832421.5	245395696.9	110598278.5	235469681.7	130665564	240095864.4	1048042.889	173888836	67393152.2	152550904.6	131333052.8	230676466.9	132921831.9	87968758.6	33082953.91	193644051.5	58589025.07	332768051.5	138190549	175257674.1	97037202.56	314593356.1	275314371.8	302497712.7	224581285.9	316189321	213407984.6	484637241.9	246559705.3	416969046	249949826.9	89539.07539	457428.3111	335285.49	89094.86282	90913.78432	140574868.5	140980291.9	136715064.6	144670241.2	134911351.5
Sucrose	46869681	45349092.09	28449686.45	31858133.71	31388686.58	24243340.19	34095992.91	15596982.7	22621854.16	60612477.62	201237053.5	62086393.55	32320936.05	32565636.52	33346078.23	392158.7338	26055568.29	15960422.28	47652768.34	36516501.51	163605783.4	110225413.3	65160990.98	78488774.45	68815728.93	40678621.81	11671642.04	8539470.081	39590238.53	30118421.77	502671572.7	361032110.3	187173401.9	197648380	53547571.23	44552723.5	66414694.29	52013585.83	54589221.68	44840607.51	246870.5662	566580.2063	324390.4773	403712.3244	455271.6612	400626707.3	438071490.2	369240480.2	361117242	292297525.1
Benzoic acid	179207725.5	172069868.9	198739468.3	126528495.9	238441861.5	167997492.3	243395484.8	75590524.1	236632052.1	191038077.6	171675526.2	137048311.9	72560977.59	48368781.45	206017327.4	61494126.87	181786331.9	121874727.7	208261428.1	161593699.5	266647314	236123815.5	146526846.9	58928142.13	229603736.4	167364548.6	138788013.5	114323089.8	148681818.8	110268910.3	108370760.7	105497866.6	122598671.1	117979370.2	376347174.1	271712389.9	430661388.2	345402141.4	419905586.2	317316368.9	9800636.495	15900194.86	14968750.37	15054850.22	17865202.5	214548797.6	224178565.5	240307043	221404636.3	224636618.5
L-Alanyl-L-glutamine	4516419.325	3947924.03	2329770.665	1690113.027	2458217	1398620.634	249842.4978	120459.1221	1057311.173	706892.5215	730103.2467	609392.9051	133019.5032	82613.27035	3072661.625	1302088.909	1501162.877	853299.222	1066799.907	758822.1034	6291439.993	4584360.288	250162.507	180862.1939	32073264.8	16288777.49	2616187.845	1875087.688	1458611.014	1076419.006	3767380.504	3501203.188	4104423.663	3409724.365	433061470.3	290962634.5	12742252.64	10114711.21	6611160.327	5035423.782	28498.011	45998.14114	28305.78876	31291.5024	45886.8627	4532186.658	4547226.174	4697458.044	4633868.258	4653532.997
Methylsuccinic acid	6682604.91	5617615.434	10987360.98	4073574.929	17224060.15	8568612.408	35284427.24	27675756.78	23105432.12	14241468.51	3596007.06	2155012.438	47979844.15	20227305.43	22018443.42	40806859.72	18543038.92	9443939.865	18176005.51	11894135.66	16738986.23	10187707.27	14473036.2	8788450.968	14016872.59	6261272.132	19389559.1	11337861.94	11271301.26	6461080.36	223612731.4	106399135.3	126551380.3	34797471.05	185246518.3	292325228.1	449827498.8	313041647.8	242504432.4	214269195.7	45939.44943	56424.43623	47373.09145	51857.28032	53720.6058	6545100.663	6647926.874	5646906.378	5872674.145	5661257.832
3-Hydroxyheptanoic acid	85325953.73	78781590.85	85669079.5	53000746.27	197363958.5	109033621.3	17048356.39	28291213.33	85502751.63	58701765.25	58945938.98	47038090.66	42228538.73	31524666.9	105515225.6	44627420.75	118082974	64476634.28	66073786.79	60737082.63	136570826.1	119414132.8	73575101.3	44745729.17	148970243.5	78783753.86	81553064.79	64836580.99	51273380.35	44020706.37	78807615.66	72232656.63	123362175.2	108814058.2	219696806.7	158848856.1	438897680	341724009.3	213929993	178610088.6	680014.309	786485.0282	744225.9986	673559.785	868709.4617	86063618.26	85715329.11	89173323.99	84597316.1	90188383.72
DL-Mevalonic acid	58969621.53	50798387.27	61195995.04	16032966.64	116947257.4	30415667.23	56965853.87	12026190.96	81206625.36	40444955.28	36229571.55	21664890.38	27406302.35	12642732.07	49522167.76	10980982.17	40487385.6	23537054.25	46963499.55	25392297.91	69877919.26	41755003.57	54650347.59	15995069.49	86411161.09	16451207.31	35726253.58	21041749.53	40008322.12	20535476.42	48268843.16	29375330.31	35552629.08	20321350.94	110701572	74663536.69	412636914.9	263922818.5	182234791.1	130191655.7	85136.23266	248354.684	53733.15246	112150.0923	190449.6117	44999822.31	45757029.61	51842301.24	36618289.74	52770725.87
2-(acetylamino)-4-(methylthio)butanoic acid	46517452.31	32383440.88	96171036.82	55856679.94	150700125.2	81045150.37	101233018.3	62110696.59	78244446.31	29346301.22	29128669.11	24126296.34	40055252.51	11939435.37	31767275.8	3202998.182	40884318.34	25163633.63	24052043.28	16326919.34	82132392.97	90527591.88	48511967.43	11927509.14	79153719.23	48102351.25	35155074.27	21571826.06	80963935.06	46349968.64	85048414.71	88236346.19	19459982.54	20626252.63	118902720.8	77132612.87	369318121.2	245176872.9	72015590.03	50505657.64	87874.82295	76999.93115	79532.60412	110401.9215	79891.57368	26363287.58	25895148.73	23583929.72	23695606.75	24637854.92
Cyclohexanecarboxylic acid	49906657.18	46551355.8	46157401.63	30622828.35	129313412.7	74237904.03	20992701.32	12100633.69	48470969.64	38283541.34	37952862.76	33791319.23	23747796.73	21314000.66	59803904.9	28416669.92	60713021.14	42707725.5	49328437.36	50925432.52	63361709.51	70290810.21	56766253.46	37784999.51	79844142.51	48249241.92	62359190.25	52424473.81	34841150.17	32910640.29	73611437.66	66927102.79	119067746.7	103642206.2	190957625.4	139029029.1	374259526.7	289564977.5	200058891.4	165633608.6	175766.354	106190.7285	176892.3506	220203.1672	189024.8145	62093496.05	64186770.74	70836847.91	64113732.25	66986696.65
Ferulic acid 4-sulfate	87483183.75	77469962.26	97600499.52	49122200.14	78235134.37	63951641.65	82713556.92	39601452.01	51534719.97	36545249.19	812498.2077	46844582.81	100041329.1	67459216.88	62411125.45	17786858.94	45433313.64	51313619.22	71616744.32	61876168.56	46690013.97	51406413.69	117077605	55585141.22	69198614.38	41902010.22	59397956.55	44316649.8	73367399.42	52250980.61	131184863	103812150.9	95394120.78	64449212.42	220333086.6	141882904.4	358085120.2	328039114.4	118178966	123381292.8	37170.51136	39923.10634	36898.9194	40560.15886	40060.49627	76163136.98	71528933.27	68156530.39	35433014.9	85279684.56
CAPSO	64865707.59	45835100.03	51899568.44	23771594.43	114444067.6	43649965.71	100087704.4	29797544.59	51860126.91	31294445.87	38479048.29	30004949.54	36597591.24	20606615.55	81432805.03	28558998.8	44828743.63	17216483.71	36847447.71	22844178.86	60108882.66	42753787.5	54763905.49	21407833.53	65073234.52	27087638.87	51061355.43	30768336.78	57933385.04	35033495.65	94335389.88	70655254.6	50535124.04	36391758.8	171680417.8	78449935.88	350574676.4	182874424.8	167957434.4	92593302.26	25891.47219	29489.7242	25848.49319	28224.44875	29482.92925	40034576.39	41001367.76	41714698.2	41378638.46	39793861.17
QV1MVO1R	46849247.98	52373578.65	23828076.37	16561602.93	50041266.17	23668223.16	38146355.01	24368694.17	23692330.11	24289871.8	20627633.26	19273565.53	97437045.72	65122503.85	91244835	4126805.909	83837896.45	18631596.58	35794504.75	29469044.21	58548658.37	28618280.58	73815601.04	27777605.44	102556860.5	41150746.71	72379567.47	42983665.18	21802030.35	19657730.5	52238181.91	48145336.34	166493854.1	100254244	316354248.6	122329214.3	101421922	49850376.35	214956405.8	127770316.1	80122.73335	68651.50171	71110.34864	81768.62698	63048.58793	45201615.3	48900707.58	49431344.57	59433938.54	42105465.75
D-PANTOTHENIC ACID	163993741.8	162646823.9	178174550.1	55744417.84	232303645.7	74243738.36	141490601.8	38071768.89	333285581.5	187845809.5	46949449.21	47272412.27	167534162.9	80973642.5	199008570.6	45874301.84	274581499.4	69407036.29	162570651.3	154989904.3	73438269.86	91888276.89	91440349.37	59240036.49	219045806.1	84859560.48	242706754.9	154720627.8	94983135.91	60090738.94	190504057.4	150034334.4	33342645.56	33787291.17	227617915	127716232.8	326840860.9	197045826.2	286459804.4	219075958.9	309121.4756	109560.0789	277923.9846	103047.0425	350054.8722	123794287.9	108233979.1	113663391.1	122135386	139474971.4
N-Acetylnorvaline	51461444.17	51914996.83	25260604.41	7109895.554	27922201.5	23537658.38	4619151.15	4102765.598	3692198.353	18688489.77	9629084.888	17435322.56	15525826.46	11597897.03	18419692.94	1418568.65	19469720.04	7264852.971	28169536.17	20561655.02	70818029.79	23246377.98	36645411.19	17473282.4	48056401.67	31105551.53	22913057.44	15407561.61	23357740.34	30577409.4	105224571	66356572.38	13325190.7	3852858.822	8647001.559	121152739.8	136986555.1	54506461.64	1285732.365	248313493.8	159259.4235	299738.331	179357.0302	181940.2334	264450.6476	24507740.01	21585928.28	23684518.66	24742784.54	29919705.32
4-Oxoproline	15362348.85	125013655.2	111298204.2	61245686.1	110288962.8	49796022.58	68978039.05	34459186.85	118506580.6	73713228.26	155868712.7	71531395.16	139829176.7	101105389.1	184078903.7	470088.8837	157906634.9	61226189.08	128541070.1	94273608.75	140782815	97310124.72	77783351.29	29840433.81	128842933.7	40902033.81	189800306.1	93941623.02	138968787.3	74598033.76	216368074.1	183221609.4	223988056.5	177508477.4	220610756.9	173897018.5	288234574.4	151225139.6	180795613	162714047.7	39260.50972	40111.89513	242579.0674	40784.63748	319909.4979	107497680.6	107754316.7	90739821.03	112238523.5	88482888.97
L-(+)-Tartaric acid	47827002.06	28927105.48	13012684.49	8561591.845	13656739.61	6863429.308	8471961.628	2035544.454	4550566.864	15470684.65	203413344.5	171203358.8	157456105.5	98019067.48	38245781.59	1746493.354	21995327.6	12080764.67	27050777.48	53819313.33	7965534.437	23778491.04	24698301.24	14498475.59	14570316.39	6287171.639	13115038.18	6401825.68	6124633.302	4008957.623	325576190	188563615.9	176601428.7	207927371.7	108784786.2	63534614.67	77010349.59	89082525.68	66073003.87	33993768.9	954233.5471	446423.1269	2969368.903	523571.3207	915595.0657	53782957.53	56387682.71	45753442.75	55569338.02	38171340.99
9(Z),11(E)-Conjugated linoleic acid	12756157.05	12435717.07	12614021.23	7313866.196	12348181.27	7657884.006	9001114.748	4167136.559	17086289.14	9848532.871	6075207	4140355.387	11153489.25	7487203.618	10508656.99	3903699.296	10403022.15	6047094.038	13111946.7	9298347.593	27653536.47	25405855.42	20482391.95	12719438.93	9686453.812	4656353.368	2899794.081	1856065.111	14066153.71	9719108.416	42680226.72	46034850.42	7692980.935	5547905.711	24377618.21	11512178.29	235913316.1	251125455.8	71462499.48	68483648.46	205913.0854	95663.90949	87123.3675	92252.95386	94628.89672	32502897.99	36728407.84	47462528.56	43620090.7	40252346.86
6-Hydroxycaproic acid	37544449.86	33913392.7	23805589.04	18280813.97	39532043.82	8440148.73	49444669.16	14423557.9	47979125.18	25793757.77	20808475.49	9531108.16	14127536.82	17278786.68	20670477.1	538953.4196	32414691.34	14110226.89	32803156	27301777.33	48580362.75	45127199.31	52942096.46	26883987.56	58122858.21	16618754.81	21278945.98	22635396.55	27434520.92	20049958.92	55369861.89	16926312.93	33771073.34	28462097.69	131921776.7	48700157.74	266641683.8	225368246.6	121437600.2	167208064.1	42542.35725	48703.25206	412560.2057	374510.938	48091.43127	25514017.17	20797705.23	23082602.49	20764720.36	32181759.95
Acamprosate	145973491.3	138384651.4	73355523.2	40960606.12	76734488.28	35896354.16	79763442.92	37451510.29	89367098.03	55342873.17	53739053.92	39670262.25	33158625.6	22206018.83	142202402.3	37386449.43	87833752.47	47615265.22	58069370.19	41297810.84	43910738.19	34987269.71	66977649.18	33866348.33	127473759.3	64085114.89	85040736	61712164.13	65619622.98	44504670.01	208923265.4	183002441.8	73668695.83	60380573.79	210178012.1	125526026.1	267496734.2	206391114.2	138692309.9	102878506.6	25493.94267	30561.43207	25222.76815	27971.51876	29017.59779	112930535.5	107776158	117711237.6	114008468.7	126016859.6
Fumaric acid	45112491.76	31621626.33	35362792.79	24117706.05	42062085.68	19800823.33	134847584.2	75668379.73	41658983.75	24686184.8	22865902.32	28383182.7	270043594.1	151758850.9	50834707.51	31997994.38	65883672.73	32602346.48	30652379.42	22850236.66	72923185.75	63746595.6	63760227.82	32870881.45	46371801.99	28513844.01	33060876.76	21656046.98	24325347.54	12323052.85	22826994.84	34926973.01	14883099.11	24825006.33	36327767.98	24341943.41	43043839.34	35161450.75	66437645.38	39182535.86	110664.2705	136312.6025	99720.59176	98985.11583	98047.75065	23840402.16	22483057.55	20494313.36	25570478.38	22480821.98
Salicylic acid	28937485.65	25414384.66	16100810.99	11683136.95	40089730.22	31352983.18	36010217.29	11376146.75	39324956.48	23805421.12	16445791.89	13328028.34	45213503.84	20419962.13	22083641.05	10150653.03	19670079.07	11438699.41	15608338.19	23400687.84	52956391.28	24888482.49	20412608.28	15924139.76	46670185.55	14456259.97	34228305.33	20631802.06	25029361.82	10836656.35	35435807.07	52931793.69	73521677.33	56447488.77	98225097.08	94352716.23	219919522.9	171286443.2	153557971.7	122449350.9	103417.8517	61018.31529	106741.0401	79283.13092	66280.30796	24488392.35	23844467.8	18227082.89	16506517.77	17008194.57
Nicotinuric acid	26257109.02	32612523.07	35131089.43	24546870.42	58036785.8	25347105.54	28454829.32	16161607.21	44268299.23	37507561.48	16617775.96	13193177.8	31399245.73	17209126.23	49212398.58	17398748.59	40394817.3	29884942.81	42451004.73	35401586.93	27840187.43	24710208.32	22401283.13	13847826.2	41203519.08	22443745.5	52364628.52	35459744.28	18692132.41	23498971.11	52291741.93	46585505.85	35765217.19	32945359.4	132822245.2	90067197.65	267608282.2	139523008.2	119306209.7	114084009.5	44220.4411	52533.70926	59919.10197	54890.18381	84543.13114	20148491.66	20826475.23	21652361.4	19010802.74	20844317.33
N-(1H-Pyrrol-2-ylcarbonyl)glycine	81061862.53	45605319.18	74102830.49	38939400.42	217353523.2	71236466.17	72514569.92	27834675.97	127131362.4	69142263.53	22109703.15	15911191.82	65139415.38	5753340.143	15242470.89	72737351.27	33762481.67	41116003.83	65030312.05	40835582.26	88482677.23	184145354.8	94030582.2	46188288.65	183692160.9	70622141.69	245814293.2	13739236.48	46980866.5	31914096.72	2994872.873	4329887.224	74643008.06	25134299.81	7423317.996	41013713.17	10292934	76427542.79	12404431.22	6722410.721	100743.9502	67310.94815	59216.20805	65305.89118	67650.99943	39165456.79	35710192.2	36301824.51	41329434.92	41552094.06
Mevalonic acid	11987684.23	6013661.184	897634.7986	427132.7203	2081049.919	1225744.04	10258893.51	1045413.357	24487882.8	6824367.338	1396377.23	550505.4906	14752041.32	1140437.402	19285007.42	790596.4244	17399959.88	1341866.113	16904023.45	3803313.681	12341976.15	2471887.101	2588454.414	271884.5407	19245263.5	472483.4286	36503670.53	8420973.423	6336478.307	178840.7696	33560906.47	31635542.75	37281508.66	22301768.71	142180299	41493641.23	209990718.3	56938255.15	201069931.5	78010342.72	146020.7366	226882.1463	130753.1351	72849.89156	66979.55481	11897270.47	12363247.72	11835759.19	8188172.472	10586204.5
Levulinic acid	28867489.07	27770011.05	28284020.94	9739882.608	30610123.46	21937466.15	17443156.68	11088458.97	40575061.11	38738178.24	11207870.24	15638496.88	28274900.75	9026301.156	101441162.6	15734172.92	31564451.92	7519748.746	31855148.51	23563503.02	70666462.75	55423617.72	53010700.88	18389357.25	45194356.66	16262897.26	53020036.83	27193287.44	29760488.48	42784828.77	42902968.94	17697937.62	54541292.78	39222114.27	218246421.5	56370559.8	161785944.1	59748292.38	175593853.8	65745130.86	1375048.085	1625406.476	1449575.191	1559137.131	1588213.029	24768695.3	19821750.96	23323566.75	27271439.13	32784466.91
2-Hydroxyhippuric acid	28769868.7	27395064.65	20943921.25	11212412.6	30465814.62	18224720.37	18267934.27	8841816.64	29823200.4	12167140.52	19013865.69	15566964.08	30731146.06	17261066.85	64833665.49	749282.3077	39229049.76	15978515.38	20544278.6	23912187.44	34801294.92	25263264.84	50011317.62	18728938.79	49119351.9	27872142.97	49265229.14	38527099.73	35219583.23	18909766.48	37600939.6	28719791.06	74002203.97	46095405.87	169808199.3	74028589.8	96370395.86	57242349.53	121720130.1	42916708.5	84966.08708	74878.11135	78531.7805	80003.15326	78605.75398	32666205.08	33498152.9	35027365.98	35700955.1	33302673.98
Succinic acid	29172782.94	24283376.87	31676804.93	17183509.24	47663897.69	24294504.57	32195947.03	10675069.11	48164496.02	30390597.95	20332836.68	14582020.32	21963779.43	13732383.48	44220727.86	15227073.31	38302522.43	16089312.27	38379067.27	26554460.97	35973818.61	20924595.08	30412692.32	13765945.15	49723149.27	20800780.35	43357355.13	26255115.68	32589829.26	19903333.44	48241690.47	38243846.01	44160590.59	37932117.5	157849612.6	57750603.86	168246381	88502127.74	169607692	105882886	74360.05888	301590.4272	76473.31756	388303.7185	84542.31301	26235823.81	26596797.38	27178187.01	26031688.69	26639869.38
Oleic acid	13177281.29	11047575.88	10211449.77	5380416.974	14487594.38	7537725.769	13840821.72	8353352.347	44887354.04	33162095.81	7773616.03	5265816.072	18623803.98	15122306.29	7017441.078	2875854.03	8643696.77	5582827.911	18897581.08	13503454.65	41390996.05	31168981.59	48105137.59	28142535.31	11332676.15	5104256.29	4992201.111	2923453.218	9421092.004	6344078.414	25831721.42	25153474.79	13448564.76	8131378.652	14356192.12	7200927.921	163063984.2	104486548.4	38298655.4	25927334.03	2586124.005	1470511.907	1816010.18	1653199.929	1705450.602	37923505.27	38294888.76	39828489.59	38043679.26	39233041.85
7-Oxoheptanoic acid	14044053.46	12091737.68	20783318.33	12703559.07	14922097.49	6274533.399	53150201.68	21669871.14	22228921.21	10599482.63	3607610.364	2630745.143	20497174.48	18214013.54	18553874.18	1079926.685	43815393.31	31052322.3	9909388.663	7620388.142	15548172.86	12468426.15	98151613.49	46631127.79	27627581.72	13067026.55	19504873.51	8028547.636	40152996.26	20230447.96	59023463.48	52688150.24	118375727	160819760.4	45229489.55	23821021.49	58975064.79	25938052	58063141.49	50016486.33	494815.6149	953164.2379	526951.8645	637931.9597	785562.1177	14861104.74	16220800.38	19786518.95	18731521.96	17285899.95
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate	12657153.89	10720733.57	28972515.65	16957472.7	18674354.75	11920297.45	46876101.91	23141425.97	16169679.84	11554402.72	7473750.413	6595595.524	26615693.59	24466461.46	15108966.09	7610895.758	46140644.62	50564316.96	12744969.44	11805631.31	24222795.06	15704343.19	90668456	43598988.32	19722489.63	14775880.39	18652931.25	12631244.12	31636377.24	23816586.9	112412830.2	60051214.91	117450421.9	157832514	36869618.82	43763429.46	68939373.45	31413462.26	60102405.36	57036086.15	107702.5202	112650.5188	101666.3447	108233.0033	111432.3265	18604108.7	19631338.3	21868747.87	18339557.14	20362519.08
Dodecyl sulfate	41115545.42	39189711.89	14343176.28	8046142.787	23464598.99	13065574.61	39245652.84	13549269.45	132106381	86757740.41	21584511.3	17607842.91	39004139.09	37239849.88	7760044.172	3647917.194	20642587.66	17503539.75	74926946.57	54682347.24	82096186.44	71448033.34	146225532.7	93239802.42	27558690.37	14427459.37	15741496.46	11015313.26	12846505.96	9240478.819	92226987.17	92101478.8	65263606.79	56693282.69	10856363.88	4760596.075	80202450.15	39636350.68	16462105.46	12043863.79	295095.4492	317802.5806	295967.9852	335778.7077	315770.1562	37268454.44	33632424.41	36478854.22	36660157.63	42985135.8
Anthranilic acid	23257395.38	18952886.62	39255801.9	18836262.2	56549287.62	27679365.83	12024079.9	4009091.355	74882847.3	49906119.65	9044434.199	7992384.859	3503271.977	2004405.357	18671889.02	5283602.094	40824687.89	21376677.87	59667355.52	41800711.6	26369989.13	19739178.12	20067626.22	9160249.651	22483526.3	11374895.52	45076038.54	31070015.33	31639358.29	17129987.32	13728701.91	12651868.4	37639512.81	31302919.57	107106211.2	67075912.52	143703082.4	108807019.2	135040506.4	101515180.5	91520.81941	23457.84984	25490.74738	121134.804	25068.10347	28982064.83	29947774.57	29743221.65	32045622.51	27623108.76
2-Keto-glutaramic acid	4733999.746	3095669.043	4170793.595	2195636.181	8648176.917	2253434.472	3654432.857	1299725.645	20231446.92	11542231.11	14100514.34	8414931.131	5830307.109	3354869.69	4322928.043	121272.2331	7213510.042	2357816.929	21941946.93	12191989.22	4139202.325	2806335.354	2063279.505	956715.6509	4374801.421	2054329.692	13241253.81	7468562.892	10552338.22	2487803.126	110236101.2	78940985.61	40407980.89	27967044.94	21198667.57	11447035.19	16092143.39	10466574.3	18317611.86	10638996.92	44763.63707	135497.9055	66123.66509	75675.95534	81997.11716	3409824.816	3620072.682	3292129.636	2747257.747	3337442.78
Erythritol	28817718.92	47861995.99	42037916.01	19188694.81	32247021.36	15235042.18	42817890.41	27439452.75	43670352.77	31963654.26	33610276.02	23618235.39	29621114.05	23319982.71	42012455.23	20168802.34	23600849.32	18144250.76	21674685.38	12750115.85	35393642.03	41767393.67	35232124.4	15784453.64	38233952.47	24342073.57	43596055.77	32383311.56	32052083.61	21069893.79	169937351.3	130145781.4	117694010.3	64205334.26	121160738.5	73890957.98	94178705.39	50863892.06	122322421.3	104386015.7	125195.6596	427346.4312	100845.1485	117812.493	166768.7543	36364472.85	36300471.31	48001917.79	38578029.69	52305360.54
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose	10264317.74	10349201.57	7631281.842	4527032.664	38230338.88	13583390.2	8954668.318	4564653.869	33367774.33	13984301.67	6174052.971	5920533.604	12285183.42	5969535.919	39474627.61	8932964.488	28452678.31	9131577.328	33950093.09	22876349.08	22657148.26	19919460.23	11475434.4	5817773.363	17478054.89	11219738.21	30540021	17510413.01	20075143.94	9175045.307	26803603.87	24209733.17	22700676.17	17164525.46	148096726.8	62910356.71	141921096.2	83378924.24	104119528.1	56823884.2	42954.02999	73532.51712	39853.95221	61296.64096	71039.54262	12209953.84	11443089.97	11208082.87	11230914.65	12763903.75
Pimelic acid	13526114.83	16641746.71	14422212.46	10319584.18	26367600.72	16627722.07	14145143.4	7908057.986	22043275.5	12782751.6	8370357.701	6108587.331	10041620.46	11386338.95	17635356.14	6918811.206	15629456.62	7937155.06	19019902.06	12082414.43	21370601.89	22013589.07	14370996.1	8778520.407	9551446.055	13625942.56	20710237.58	20682761.77	11142880.52	13419667.96	25801960.67	19626117.12	26497370.96	37747144.65	138557799.4	67904652.17	140008790.3	79144512.21	98139936.9	83384652.66	165904.1996	350847.741	35705.83842	34999.09211	301559.9402	8388525.197	7549770.851	9694704.646	9838004.311	11099301.04
3-Phenoxypropionic acid	20629584.95	14417188.64	30480712.58	16821825.26	54319852.97	35207180.62	13390593.6	12975467.21	76258854.45	48079297.5	40547560.19	25793524.02	20100798.62	13129344.93	42820454.68	9467184.254	54565194.12	25936175.37	30606921.46	19415877.03	35676732.19	29824158.64	29483085.48	14914770.18	51460713.14	23919207.87	55086572.16	54793973.97	27214977.23	21465977.34	13984184.51	9811457.45	29775877.34	25437972.11	7027269.004	79910328.54	123805218.6	54192085.18	138113784.6	747605.1432	103766.7513	45603.157	41667.06144	47296.80636	48826.71988	23921250.55	25595541.63	22660008.99	24436478.31	19440680.47
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate	36157174.15	27092562.87	21109386.37	10306445.67	53383521.38	16061432.11	21070843.02	6759976.539	39632109.42	25981302.16	13493563	9350268.537	8852302.578	4227297.9	23377303	10910530.97	33323000.86	12390318.63	35078341.31	18968538.58	25632807.42	35610422.55	36817556.98	11003426.72	44187849.76	13193484.87	53332914.98	15789044.8	24854265.57	12331890.22	44699839.83	41364252.75	56120139.82	22021851.82	134497958.7	51528181.23	109451815.5	62001241.46	66989016.51	116290619.5	60809.28107	58373.08124	56075.26609	58353.43626	57624.27914	28170667.22	34517907.14	34895478.29	22557868.16	24872241.9
4-Dodecylbenzenesulfonic acid	59255011.23	50289999.81	46237334.97	23301494.03	14805932.73	9437804.659	28287530.24	11009265.77	100995440.2	51121260.32	29157907.6	19568072.13	46613726.72	32079332.76	22594710.3	7906757.436	19385567.75	14679209.53	58784992.71	41408533.99	105759587.4	86932586.88	94600816.04	52131428.03	16405041.12	11156816.28	9257162.541	6170298.342	13656339.24	11747133.57	73531408.28	126512868.9	59044993.87	49751604.03	37661604.61	19632088.64	79498191.54	55905717.4	18387795.4	12428655.49	58225.85084	175233.9838	89720.94617	163835.7573	151594.5687	20750040.26	20962175.63	20278977.62	21520719.98	19713558.21
alpha-Ketoglutaric acid	30549910.14	30461118.97	34881565.41	13168115.41	92482966.32	30044954.63	39224185.3	8615124.648	6822901.904	4011222.652	5186724.078	3333916.918	13712992.84	5994415.663	13670699.87	1757224.107	36348796.49	11830328.41	30103053.78	22144110.04	17531768.79	8393485.968	61549485.02	25855657.64	25693434.64	8322744.44	6326527.778	3182991.193	30957229.72	15661450.34	15123953.99	10901182.55	13762284.15	8720690.452	5063383.1	2437773.839	2300568.174	285839.3059	2188245.103	1126975.119	74096.13862	78075.54361	106037.5687	79614.21671	83649.06866	97126335.26	92988378.59	98847315.97	123725068.5	100218433.1
D-Glucono-delta-lactone	18331955.21	14505753.68	21089487.21	11197826.51	31380677.86	16483945.11	18999967.58	7512710.877	28814591.91	21211459.37	12255077.13	9236770.725	13214726.53	9558511.497	27273832.82	10183741.47	27051864.93	10902975.26	23818413.43	16306692.21	23893871.91	12826757.62	18964259.57	9628243.276	30119613.11	12343010.56	25731203.37	15734135.64	20110459.46	12969667.58	31860648.43	27303661.66	30321372.72	26885149.72	102491369.3	32554032.71	122962248.7	53603929.6	115565745.7	73196343.28	41738.61442	263445.3238	43994.14511	45474.06026	46573.77511	17605681.22	17686103.09	18511526.43	17851550.14	18393124.52
Pipecolic acid	6987142.503	7862260.12	6885797.954	4099571.067	3956380.743	1751461.671	6911514.142	3262949.931	6942695.134	3334118.09	11961019.07	5421625.398	17258996.71	9344711.47	7539530.272	69569.13176	12460828.15	4863274.213	5489027.378	3489751.002	7852628.343	5496062.913	5129194.876	3330892.587	4877010.565	2623944.365	10134501.78	5557279.313	7361870.831	5802046.09	108698729.1	70200154.37	96140737.72	61349406.57	16075316.03	12913865.45	9737068.065	5987765.149	32840908.34	17642819.3	102878.129	51622.51897	149877.3225	50310.74486	89443.5048	31692239.69	26901125.5	21442877.32	37398939.95	27880615.67
1-Methyl-3,6-(1H,2H)-pyridazinedione	5004657.049	3180861.366	4886468.313	2672547.827	6352512.81	2520300.781	111320967.4	44709089.35	9752755.44	5610644.503	2233286.471	2068759.873	8940502.523	7417292.812	5226804.612	1137755.41	33697261.84	17214232.55	8721786.964	6270433.856	6677739.389	4603808.308	73870145.15	33546590	5018247.825	2482756.521	10217666.15	8652352.661	5041485.333	3588808.004	8557776.266	11670034.9	3096980.984	1697719.41	14420729.54	6977009.543	20713109.94	7839061.385	26366205.12	20903474.98	59753.63072	27447.80104	32518.29348	32612.42404	107874.0943	11998706.69	12517234.98	10352403.16	9888452.252	9014739.832
Xylenesulfonate	3466335.655	2899219.529	9386042.088	3972629.634	19429282.7	6465012.846	2083680.29	551467.9925	3412821.526	1810594.623	3958344.53	2983261.36	1521928.882	606891.2759	2023762.159	590084.0018	8098416.362	3688737.746	2344788.329	1115099.558	13126071.18	8180292.147	2380569.902	530591.1039	4815138.212	1582627.516	3643798.084	1633827.065	3757397.21	1861789.807	4196060.527	3466211.722	1574806.346	856655.1429	45610789.85	16345142.84	115702404.3	55161314.76	27402769.41	10181666.67	21893.44502	26918.93698	24174.49724	26481.69032	27285.5902	4765494.753	4319638.89	3665234.168	5041504.146	4327986.546
guaiacol sulfate	23457275.19	18367081.6	13379797.57	12018621.1	11379395.06	9799439.733	17379444.59	9376460.11	19514761.85	16447302.36	10342676.86	6916694.874	17196325.97	10670722.81	28408908.31	12302997.25	18699448.84	14395037.4	12267220.16	7530623.957	24768119.02	22104666.32	14909049.33	13046311.83	32059061.11	22171771.07	40750234.95	18822993.2	10715828.24	6940753.645	14402297.73	14814917.82	28016014.73	24113814.63	109291177.9	67644561.67	62611976.74	48559070.94	100564772.4	58674171.53	41986.59296	61229.82771	48414.45264	53913.00648	59568.42127	21632910.96	22725162.04	19452809.37	22761749.23	17061547.3
Suberic acid	28000841.6	21894632.14	18417433.19	12605699	31688356.33	14206651.35	25731806.91	9088427.962	26029499.66	15428230	11822361.66	13005611.43	28634836.12	17527317.33	34478777.37	9202959.391	25456079.26	11700857.42	22815929.18	18161608.88	29664353.26	22678453.25	20253173.68	11602620.01	31605149.63	13793009.54	28840918.07	18684255.23	13131797.67	10394857.03	34034536.4	20130040.82	33996255.89	24961417.91	91464473.6	45255953.36	105311245.6	60694987.52	78670179.47	46547873.55	74459.94189	60504.32292	67519.30283	67654.84293	63885.96573	13850781.26	13951364.28	12939392.81	17049827.03	12226593.98
Vitamin C	24047503.82	28230259.94	26866843.27	17277040.34	48024199.37	27473948.99	30031989.48	13349006.9	10365592.63	33221118.44	16072610.41	10421165.83	28781765.72	13731048.24	37551003.43	16730971.4	19729466.17	17875270.41	39687296.62	28512804.11	31390463.89	33008419.17	26288409.91	17236505.61	50002440.1	22948905.27	28829462.8	28348112.86	26623585.86	22457085.59	32250628.62	35782732.37	42575166.46	39633354.34	105184773.5	71882618.75	116089307.6	66678097.87	66483775.75	55443790.65	56389.81024	73357.22085	55213.28385	63458.60431	67199.95544	27409916.25	29431177.4	31531643.86	28480223.43	27863341.18
Citraconic acid	10809036.65	7135539.523	15156157.45	6459170.032	20515343.59	4574859.933	39888260.48	33920039.93	24287373.2	14377768.01	6208122.314	3705260.546	112862813.9	47746822.97	18458458.3	2439630.752	14353158.84	4838580.29	10081998.49	7087369.066	21907306.37	13866591.31	29764799.55	10791896.9	23171050.01	8947260.455	21183532.32	13986673.4	9907998.522	7033420.708	16137977.28	11283336.72	13758604.52	10046187.24	46217779.69	22801976.76	65835855.38	29397859.99	36294874.13	23335584.57	130302.5278	193484.1331	159849.1579	38776.57505	190906.7751	8297342.479	6861598.919	4261787.298	6531426.528	6552558.854
Pyruvic acid	35681465.15	22305686.33	20115719.41	6302108.396	27590875.55	12943763.84	60206227.22	23775946.64	36897817.32	18919248.14	20096373.16	20084159.24	15722625.13	10569785.01	53867190.23	10294409.01	24909329.64	13873726.32	22818218.1	20419127.92	24752828	17585473.53	31714266.12	24984188.66	32915365.81	9757996.784	49642520.81	24633778.52	24500164.44	14417044.4	39354676.59	68442828.9	62674516.1	65088931.54	71455504.13	45927087.71	82080351.84	51896697.77	65418177.84	79936431.03	37042.09075	583974.6248	34110.74338	35039.3857	584913.5997	70365200.48	76765821.12	100721524.8	104384428.6	88569689.77
Crotonic acid	6200423.116	5190804.133	2828712.547	6541658.478	12613721.14	12154535.85	6764633.07	3549309.065	8942545.92	8446577.692	6220969.2	14717507.33	10019185.4	13999295.01	11127066.82	20445382.97	9080116.537	9588026.11	8943178.846	7273545.257	8499938.938	7245125.517	1115522.259	3094938.873	3212546.046	6594450.528	13065948.71	10951956.74	6460434.431	4161748.743	23439649.67	25002864.86	52433789.99	56111671.09	107872045	29751705.98	54730064.02	80054435.29	29817162.28	32514403.27	45836.0306	65491.15303	48872.02273	54114.11805	60208.30946	828695.1997	852379.5383	868608.33	889128.934	809783.4967
Acetanilide	23936923.61	25036818.39	25165017.84	13713602.32	29449509.02	24002660.38	22846587.54	9810985.954	46624573.77	18404032.27	12764773.93	11375441.25	16223461.55	9271202.118	24917970.71	17668625.57	16346820.11	10828164.53	29218370.42	22107946.47	36691325.4	37425426.11	13988547.91	11594871.64	35145104.35	29719606.75	37111470.13	27549790.48	28952269.49	14589829.32	25366661.35	22801502.39	21042078.24	19694947.13	90276084.85	78106537.54	102283320.7	84142586.04	2989809.438	48547033.97	39189.95612	42020.29422	36950.44889	42042.00196	42088.77817	21535057.29	21185305.59	23933484.25	24393052.84	24119302.69
D-(+)-Arabitol	15118683.86	13284396.54	11472647.7	7945153.548	8953411.888	3646740.738	11516319.08	4507816.525	17698068.52	11681195.26	18005509.42	19379749.84	11918376.11	10593514.15	17167112.42	4122888.132	14898911.3	7631431.002	6460009.971	5811539.428	25667729.12	19601323.92	13124665.65	4416910.932	17372410.83	9160015.366	20662566.45	13432411.96	16624398.56	10622461.57	61881822.17	69746913.4	101019362.9	101779317.8	60520053.43	25972670.19	39213504.94	23631471.61	64252341.5	42079688.14	185348.4872	86811.87355	212310.9831	92510.52449	205175.6937	47159730.4	42724082.38	39076532.7	44907261.29	46789280.65
N-[(3E)-3-Heptenoyl]glycine	17872979.23	15724126.09	18836668.72	8274539.151	48436249.71	9831414.213	13779250.1	7002984.284	30852411.77	18705557.04	8170221.486	6715034.937	9416135.608	6384655.116	24885204.94	3933847.709	56236464.38	16427791.01	23312363.73	17357529.56	23569064.56	17024970.92	15788873.09	7669269.391	30122623.7	16318661.34	28932558.63	19552338.12	18893935.69	11713522.74	22257758.52	20084378.99	34692428.29	13647647.9	51804324	46145192.89	58200304.86	90601349.71	116893051.3	50924357.55	75164.65767	185281.4161	85779.14379	124632.1444	136914.2448	11687351.93	10534906.07	17564318.74	14802169.25	16794107.55
Gentisic acid	14581066.29	11980361.34	14597005.33	9455171.74	23288872.59	11398983.04	25205712.69	10612110.09	18695379.76	14540422.85	8259295.62	6262366.241	14321792.32	9793470.188	15632273.4	8863734.582	16720107.58	11142998.25	16451863.39	14954054.39	11843475.39	10702459.76	13631808.47	10617094.35	14949707.54	11570229.53	16292381.86	12082046.32	15737008.08	12181087.19	23122672.32	18618333.75	19494005.6	18890110.62	54777268.75	29354486.61	98904147.24	73685069.12	52870973.07	36894188.15	40299.06241	74261.09691	47543.04151	57732.66046	67759.47938	16014709.01	16746697.61	17381226.43	18288919.5	15519178.94
octenedioic acid	8302450.642	12688259.81	13071619.26	8678321.851	21846307.07	18509225.91	6207013.776	5589961.923	14691745.79	8361584.116	5872442.432	6461351.244	8141053.768	5839791.231	9140318.24	3641661.536	10226432.79	8265022.897	10939205.58	9172598.251	18669523.51	19236465.9	9667762.127	11590605.72	20463629.37	13662849.77	20112251.85	16019621.77	9155043.471	7043292.958	12980369.48	18640927.59	27457830.18	28225239.31	38612798.42	39945795.92	59285781.21	93801162.33	35343774.56	36660786.53	34506.70834	35711.89189	32531.61244	35252.74301	35713.76763	16543973.64	18551909.19	18489884.28	19171744.63	14499481.13
Hexitol	12022295.14	8582008.508	5632579.343	1317737.047	6172172.559	2677844.776	6856698.389	848368.009	10983939.98	6116101.769	12344587.11	6913237.584	7426233.217	3138486.217	5857048.394	1251277.864	7355866.255	1707720.993	3106990.254	1785083.483	13612045.53	9995694.42	4259134.848	994921.3146	7593429.194	1517436.961	9615489.511	4235824.974	8927999.452	4368113.461	85546661.44	81244191.98	55107149.93	38281915.99	24295086.65	11599518.77	18278681.6	11752958.99	37264393.5	21305578.87	156156.8968	154844.4359	139819.2925	393355.571	173368.7271	66049292.04	46108878.54	42833906.8	43445573.82	81488661.44
Pyrogallol-2-O-sulphate	35616223.83	31013492.05	31119081.66	21255989.07	26636422.03	17097762.29	29450869	14683637.7	57197484.75	38707411.38	27343379.35	16135728.33	16060467.54	11124208.4	42694370.36	19763862.51	30973963.21	16928756.04	32726594.56	26637405.89	35708367.43	28431792.66	35364479.03	23017595.61	41648902.63	24493967.91	33342781.01	24257718.88	30294929.33	22648743.49	38304192.77	33047263.15	53918389.8	44018600.15	74943087.61	41165666.64	87746189.75	67577755.51	72956424.93	47061669.49	35396.68263	54618.90562	39360.16685	59160.12994	53001.13293	25719607.56	24991958.45	27980532.64	29121789.94	28709542.77
Aceglutamide	22464039.35	18401778.51	11192029.99	5820962.456	8621061.268	4348921.292	11984209.32	3773187.021	24157519.99	11469834.39	28957467.6	25323138.68	15616779.9	17107015.19	16559239.21	45603.72244	19914065.31	7526874.169	15411817.63	12804983.8	20919990.53	12559612.21	5847281.064	3062607.489	13479622.99	7185318.63	32149023.49	20894647.01	12850489.28	8301083.497	72236807.68	72519308.58	65614595.63	59456327.39	82355594.45	34869734.09	45603958.38	30013317.05	64060776.21	44754825.98	26372.07118	28942.3005	33030.42306	26933.61525	30859.82902	9810372.628	9509310.29	8782074.621	9715695.741	9270828.97
Azelaic acid	19985847.81	26458545.08	13511608.93	9573726.4	14625274.92	11762727.77	23949320.81	9633377.05	14657657.65	6443881.765	9025195.266	6070397.831	23158082.34	25069109.3	29137657.78	98716.61832	40073039.48	10845927.48	5052263.991	3405584.707	46351203.97	22254240.24	18586156.54	7049234.502	19508973.74	9427894.954	8089932.153	6903059.676	6197863.125	3301490.573	23201093.53	9440513.917	28165862.78	15599390.5	53160311.16	21882084.39	65882269.13	48325517.5	69228358.67	44185799.65	45798.9095	31304.67596	41615.3552	36891.59536	33684.90782	9762909.09	9347305.69	9260812.993	9618298.331	10020256.55
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid	15262284.85	10214161.83	10291368.1	6031213.871	17016827.52	7776685.148	15709757.74	6591331.305	24680873.54	16534286.22	6559262.875	6492100.262	16562542.59	15203981.97	30582206.84	13130211.85	19041052.52	6335275.289	23251311.92	15143556.47	27389675.73	14714500.67	15271849.84	8376749.834	31373416.91	13252067.82	40920984.49	24675378.69	10464167.16	7298149.6	22082882.71	14801636.1	28017824.68	17199989.82	75630726.36	13390496.51	54790051.95	13831617.53	64214034.24	34564006.58	38771.71172	38662.93595	36707.9467	39414.8132	40326.35546	10779856.09	9634857.668	9403090.269	17189073.76	10038539.8
6-Oxohexanoic acid	23974474.44	22943330.63	35808559.78	13672333.47	39110684.6	23643267.88	21773699.09	15067530.75	18770975.66	14835273.05	12463675.01	8110495.918	8157381.507	2940039.381	26013989.23	8298427.3	30336487.5	16791649.52	20655888.01	15626491.16	22218472.02	15181759.92	36992097.53	17800371.39	29159490.94	22106496.99	32016315.86	24136621.67	44957587.36	26835730.41	12052827.29	11802780.75	9905393.398	6917857.32	40237821.32	41253048.98	78338187.69	56800661.88	25919556.84	27622961.08	1304544.138	1654253.573	1234064.063	1320005.643	1332654.89	14119579.06	23915105.57	38526488.68	26404276.17	19030323.62
10-HDA	14945775.79	14270196.7	18993150.48	10056934.88	11242216.35	13454163.32	13004391.13	4953449.043	20328451.54	13890173.09	7608966.62	5376596.694	6952509.194	4471484.523	16007634.78	4421871.485	27819797.66	10183131.47	16695827.64	17505036.56	25943201.51	15812820.19	20305537.67	9192312.618	23122474.97	9195158.877	19510755.5	10750956.11	17813943.11	8800011.935	9471167.424	7712182.765	11865702.22	9425703.701	57318395.46	13928092.15	71647204.23	22829717.28	44440064.65	42927585.7	50414.97838	50234.36049	247044.4255	49541.70153	48411.06979	12874163.26	13716916.15	16164413.21	15345475.71	14560263.48
2-Oxobutyric acid	1934535.372	1277313.878	732908.0723	91824.18272	834144.4736	148666.4214	322892.2246	78316.63154	830734.7526	214283.6701	4829312.26	3627424.032	3171056.179	1078399.258	1022602.562	680442.5441	1968488.101	462645.956	679192.6136	383148.687	1344126.302	682315.5372	146510.5175	931371.4696	481057.1886	84474.7636	1324184.964	634999.8814	1709581.196	111665.5597	79190899.43	85834475.2	14192604.48	10222022.22	10544711.89	4937247.985	3216212.303	1656150.515	6270558.87	2873600.636	890480.2608	41278.69001	859862.6679	694617.7758	44338.17449	1533474.372	1514128.681	1491250.619	1156304.241	1527471.972
3-Oxooctanoic acid	28117103.38	14078689.49	10755593.37	5993164.249	14021937.41	6115190.103	10841465.24	6860627.763	18197008	13707512.04	6381031.889	4716289.752	15732504.6	12381123.42	2131158.794	2366713.858	10287846.48	2989354.001	8186635.289	6418302.858	58132857.85	37514294.37	13803540.85	5078442.059	20642871.98	11050881.54	4883898.599	4885613.512	9422397.965	6478173.318	4395779.095	1757375.566	3774509.331	416400.951	26840263.54	10950558.87	22079846.05	11509653.03	18262256.63	7903458.41	143005.9013	307966.6888	173196.5543	217190.8784	327950.4498	23886515.14	24456176.61	24218292.16	28352631.43	21727197.67
cis-4-Decenedioic acid	15556282.1	13199721.65	15151661.63	9381239.204	27694776.96	13866880.59	9917964.634	3403568.749	24832165.18	17702344.18	6894588.613	5076929.729	2825754.496	2076246.373	16674490.14	3089340.252	19127695.37	8817988.906	17901886	13330297.64	15729456.35	13729539.15	19567449.3	8160397.681	21866757.6	10586693.71	42518534.95	28829176.01	12864749.38	8685948.646	11541098.32	9829054.078	16512399.95	15105524.1	59241924.64	31479059.31	67974724.46	47054140.32	34779075.82	44031952.02	264158.7356	287614.6275	269552.9395	240186.7506	267687.9983	11036192	11045472.36	11730489.28	12296529.89	11565977.32
Orotic acid	13776509.36	12154225.68	6245236.221	4521905.304	7139912.769	5031978.519	7759234.473	4446154.659	7369715.198	4819384.318	14847966.44	14868862.54	14191031.67	7163222.286	9038070.962	3752693.23	5750435.82	4346077.126	3527161.235	3325019.008	13665349.5	10482376.07	8377079.751	5195732.74	6930413.101	5597958.326	7461555.538	5107162.586	7965307.215	4052196.175	71865310.75	66354246.74	85846552.78	67269919.86	33428931.26	24737770.13	25209203.84	18600118.04	23966509.57	15512926.25	69465.49189	40731.21203	56853.9142	49893.98621	46125.06896	21003586.56	27743015.65	34609746.83	30944873.67	24374511.08
Arachidonic acid	313168.9587	304759.9237	468830.1755	225520.6517	265883.3944	386182.377	357361.9703	129566.2757	374052.6311	477927.6663	235193.5848	242215.0701	237063.8762	258087.6371	174433.2245	99932.04427	210547.8583	192329.176	219434.5802	277247.3462	318321.3776	293217.8451	220787.0567	350342.6217	444798.7169	166188.4047	456021.6867	321188.1126	547716.6922	480443.1558	543850.175	686483.2074	1102708.967	838212.3061	672936.9967	319102.5081	6417582.758	2732351.556	1391144.243	1067462.015	97613.93223	136625.5256	95552.79199	139035.1263	108653.6716	51964613.05	57256335.74	63207179.25	51149344.57	54696037.51
D-glucosone	17148636.29	12505250.96	26926916.95	12723949.27	68871625.14	20561180.57	30906773.21	17579807.76	29090148.5	14523425.17	12761494.81	9291050.502	11029364.37	8498371.314	18256256.98	4437537.432	31944336.08	10555069.73	23356265.12	12813045.44	26189471.33	18235154.16	35379329.67	14048277.73	26324033.61	7012270.367	28635342.48	14193420.67	51848049.65	24554168.43	12630398.2	8763132.901	10115442.57	5024464.238	42635298.48	26600079.22	66395013.16	59310283.59	29150947.74	47244852.29	43051.17788	89379.23808	45081.70703	59196.36587	341323.7793	32657772.29	33141566.45	18038654.07	20808148.29	26005923.91
DL-Phenylalanine	43394289.23	27403893.26	19752526.96	23175799.39	12889626.56	5846393.469	16498117.16	16803003.57	26614321.07	10763242.23	14926869.6	28397370.4	55176620.1	15186588.47	37123366.51	19744076.35	32501000	21877851.52	21146067.22	25552723.55	24799120.56	24706829	48832308.95	18196761.35	34332329.3	11664652.01	19075572.19	17688316.19	51503287.13	35125858.44	25669984.41	38366249.78	43522179.97	37563381.21	47492691.66	28231640.66	49139531.33	19325492.83	46483685.05	19989780.88	65771.93255	109205.4777	67988.91299	88025.33293	94084.86	29203064.59	41622132.39	61994922.61	45271751.51	38192532.19
3-Methylazelaic acid	20932140.75	20030689.83	13189715.39	6119257.251	21375703.14	10834250.75	18086416.04	8615732.129	21567216.17	13957855.43	4509555.432	3423773.487	10814059.26	5173179.034	35898012.35	5971537.869	15720999.13	6940471.643	14553250.95	16420895.56	14471822.17	13291391.73	32468004	10792674.16	22029959.57	12887619.05	14980534.75	10417482.24	11753865.72	5453111.942	11913251.37	10021982.19	9710599.378	9788751.527	44067233.23	34285817.56	70065935.65	45434932.39	50655841.06	50547351.93	35323.07968	103444.7591	53703.1642	41036.72262	81568.92981	12591812.53	10511873.26	10079253.04	14164241.16	13010886.08
2-Deoxypentose	3126397.449	935759.4973	20067013.83	12331075.21	3738756.565	15868264.8	4096903.402	3321198.134	17075771.48	10339522.15	2048736.893	2273952.745	6585478.166	1559741.606	5356819.03	1830446.66	16742528.39	1762322.243	15089191.18	1790381.396	4368428.265	16461503.48	28908705.69	18249247.11	25573791.01	18029014.56	14195831.06	18930121.99	18184876.34	2139938.009	16191249.86	2428938.688	2858751.928	2266293.27	46596503.95	19385332.18	59975877.78	28083236.44	43937474.05	23895152.85	917383.088	886764.6085	966506.0375	837330.718	221607.3241	28332469.04	19158499.2	3923095.589	20208536.43	18469003.46
4-(2-Hydroxyethyl)phenyl hydrogen sulfate	13862566.83	8427532.405	14740506.97	7710736.638	13623517.68	7782212.777	20160978.45	5196506.882	18498903.77	9573022.55	7735146.968	6349193.247	12422472.32	6975676.676	12767525.83	6364292.757	16191407.05	8223995.606	12898909.91	11254129.35	13236286.69	7970378.298	12153699.6	6992409.691	19803132.77	8147026.674	16696372.27	11231674.83	13615398.66	8478604.422	16000821.35	11982386.16	18476390.67	16513940.62	53041885.55	25161254.31	67785986	45511121.81	62665501.02	35783483.29	35651.83374	67547.56664	41184.62065	52643.04301	62262.11402	9579917.193	9704860.144	9071026.673	11110600.63	8432253.793
5-Aminovaleric acid	1069747.498	726509.5206	4009383.184	1096775.822	2681201.433	1150026.577	1738021.181	598447.4255	1591074.689	725511.625	2702856.006	3138210.655	1193563.057	522530.5193	1517364.417	320163.2546	1506004.102	593592.3562	845357.5609	542658.1388	3710945.879	1802699.22	3036595.235	1165388.549	1771016.448	828454.2011	9360169.415	5316869.79	9311828.268	3519684.21	12679135.43	16140515.37	18719402.92	47762136.5	63555419.11	17034683.04	35554838.35	23769617.26	72860506.79	46290335.52	225864.8995	45003.17301	244107.5669	267227.6451	360339.7742	6817951.566	7233173.922	8892891.674	10176323.1	6868310.686
CEGABA	10757132.21	7089499.903	8882780.068	4071811.042	16265067.59	8319361.262	10956016.98	4469467.794	15896661.33	10761211.88	5067348.398	4315309.543	25115230.59	10073124.2	15581142.58	5879674.401	11737294.35	5299753.135	16937260.71	13942827.97	14679366.57	9951649.132	12951682.83	4942626.936	17087122.58	6318073.329	26696938.5	15111962.17	12609152.8	5903144.916	18692955.37	16176184.54	28731340.58	21531374.88	62540600.56	17704223.77	50422928.7	30411125.01	54310001.1	31056851.36	58233.27716	98775.89174	57107.07512	66331.03364	92326.17315	8693493.779	8545266.899	7231993.423	7793973.499	7787714.144
2-Naphthalenesulfonic acid	22635054.12	20153726.15	839008.4885	185296.7596	1885519.592	177548.2832	1724474.027	70099.03564	8803086.281	4567148.213	7064766.006	4292064.013	3087696.249	1327778.613	588723.5421	38157.99511	5323858.121	815370.3987	12385010.74	6808483.309	31854371.97	23259279.25	10799287.5	735756.181	3114229.242	876311.0919	887834.6503	390051.9704	2170966.339	961557.3652	65759750.52	56207966.75	26228526.34	14458645.05	561020.4752	186948.8749	5497337.543	2640162.972	1611127.951	853362.5129	34493.81709	27371.74327	33980.57842	30323.93012	30599.48789	1410094.821	1380085.228	1243441.179	1737766.339	1246247.873
5-Nitrilonorvaline	11801168.25	6601216.294	5615882.759	4321205.885	13242124.83	3951047.021	1399430.929	358628.048	54844073.71	22805555.04	6099310.256	5123566.412	2186479.166	1038136.669	8505164.548	50136.02518	7910026.115	4292294.92	49746085.64	44870888.05	13336503.46	6192616.905	854342.5578	398608.8408	8959518.747	4287731.376	21851056.55	16685492.56	7620133.895	3444027.594	7248568.199	6940683.789	891947.8281	597784.6266	16994553.94	9332142.135	13802492.39	10132993.93	15417204.44	6108955.622	64915.52547	28278.21313	33243.8545	32728.46026	30445.53818	5031605.725	4884636.796	5431887.667	3979144.158	5882145.04
4-hydroxyphenylglyoxylate	14900285.22	14625180.06	10453959.67	6813560.707	16495597.76	7452026.185	9825015.245	4171544.185	19868928.45	11803362.34	7019736.062	8304933.093	8380374.077	3794213.217	17168444.07	207230.7359	16579804.28	6996117.017	12476017.48	10873153.49	11845796.06	9036309.693	9368299.352	5510050.223	12687057.52	9138732.266	28095526.42	13494540.53	8987900.239	5728582.926	22456453.33	19281176.25	23525578.09	19634234.4	54795230.34	30786680.81	55611169.85	33857030.34	39050667.73	27114962.17	28754.89821	23005.2992	25119.04286	25271.05893	26772.60599	14248608.84	11281416.41	7554564.747	9580264.707	12714411.78
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid	16610469.08	14422971.81	14962845.99	8084507.382	17523948.83	12197485.3	12753100.18	6601667.425	21001462.97	13216356.55	10288920.89	9463746.027	15145519.68	7922737.934	23898229.03	316663.055	18341920.53	8254254.97	28386861.02	12322996.23	23563816.36	14141983.57	16957871.73	7780308.284	28003330.1	11826476.58	18857525.02	14723436.83	16713664.07	7636444.876	17145325.45	21186054.91	14441609.48	10423583.07	40099675.32	14188148.41	62333734.78	38573820.55	47351095.49	34324214.44	31591.41482	39454.5491	31815.91102	70978.77499	36727.59023	13368331.43	14944076.53	14909198.09	11997936.94	12721410
2-Deoxypentitol	20498790.23	20516115.46	15399762.21	13183225.73	23750877.86	17558805.76	15988887.88	9668276.558	20180955.35	15106569.48	10258930.31	12168661.19	19146257.63	10168863	21531368.12	14370340.23	18846529.67	10862219.68	19452650.39	12633586.75	23086222.28	16206751.74	16488851.87	10034302.73	20923342.94	15766490.01	21344106.11	20139313.55	14427353.69	15588380.04	29132940.61	21536607.34	25924976.46	22308149.93	56619766.63	32343548.19	41707664.4	30144592.86	41954797.38	35298081.48	54391.15672	151174.0962	52053.79619	54069.8218	86484.61943	14029667.62	15688611.59	16829787.06	13549142.22	14135209.42
Methyl O-sulfo-L-tyrosinate	3452744.141	3285276.583	1622500.022	996482.145	2683166.962	1477092.474	2716221.025	1367384.151	2205270.93	1209684.048	875811.2121	471100.9451	2475694.376	1620211.769	3278477.131	1394536.24	980391.3056	519920.4137	1883140.802	1339549.038	1929051.589	1528210.798	3165669.15	1836460.24	7815949.295	4073030.921	2390957.42	1496643.786	808020.9436	561184.6387	624453.101	582958.5251	2234082.42	1665923.156	53454759.9	24505058.6	7969555.707	4806252.655	5623378.174	3090462.77	87456.00634	95976.12068	86774.18797	91754.40591	94356.94797	3450571.94	3503273.036	3496510.693	3372150.854	3418659.91
4-(hydroxymethyl)benzoic acid	7322746.73	5505522.591	8002877.161	3035822.564	13768218.3	5473951.101	10144970.96	2695994.474	12570853.07	6441709.749	3008034.1	2565760.251	7471880.552	2936457.427	11967480.53	4054649.603	7651826.248	3260830.335	9384778.677	6243388.994	8985796.626	6874160.88	12153799.53	4979472.467	13134817.96	5778635.678	12513388.04	7284735.226	7790483.012	4520876.66	13385548.94	11888651.49	15757695.11	10232478.72	42657035.07	20891725.53	50623019.09	27015041.3	44556754.76	22036963.24	17238.54397	106369.5034	17020.77758	43519.27983	95760.42731	8892236.897	9108320.003	8839750.657	9211507.64	8386616.26
4-Methylphenol	4230478.351	4002025.843	1326914.717	921173.4569	1982080.305	926554.927	2314842.24	987984.1521	2868249.481	1983041.137	676733.0947	543972.8055	1772668.963	1510855.896	7395362.936	3145922.472	5253848.491	2816904.082	1733899.117	1139031	4645871.746	3432557.789	3789599.568	2600132.4	9080573.248	4515352.32	4564161.662	3355505.094	1985105.236	1654129.552	7597139.846	6503788.029	15883359.82	10578196.22	49185510.35	21738704.08	26898153.67	16977521.34	46426880.54	33593339.98	54252.24095	81034.21888	57835.9246	67259.06501	76510.87907	5250742.593	5902520.78	5216583.926	5566805.063	4018228.469
3-Methylsalicylic acid	4354354.935	778812.6039	436461.5197	753575.0775	741524.6822	595559.1257	4986656.839	621966.4728	1587503.544	1681290.653	888316.9367	785984.3098	7076705.15	2306818.751	3196309.952	3433659.843	7739722.963	4947806.202	4255134.351	1572130.764	2112487.652	2694601.164	2224987.836	2846475.331	9518690.214	605870.0697	669411.5671	2441714.792	2802429.855	953655.2492	5501370.513	3635088.974	8942655.718	7494944.461	34822297.57	18128492.97	48388135.74	18563142.11	43920610.55	4524373.283	112442.8986	32383.49999	142500.3109	33701.48866	266033.2031	4587608.941	5294534.176	3891764.924	2401895.31	2951503.116
Agrocybin	4652887.751	4584503.506	2698723.812	1385393.373	8343573.056	5258948.773	2438345.527	1329938.348	4342453.063	5106370.611	4459730.307	3240987.873	7014247.76	4281599.496	8904926.332	3071644.862	4544051.453	2505273.929	10714354.58	8147646.603	10340846.2	8992777.942	4676020.311	3314985.854	5670734.747	3360302.152	6085052.832	5808900.933	2638870.068	2101402.742	8237792.492	7380238	12570775.53	12376581.71	42809335.34	18348336.98	40254496.23	36673445.88	41722400.29	23027598.88	807121.0802	441977.3921	737617.8668	655973.3801	583029.6128	10457248.88	11837400.87	13724559.09	11770548.93	11762729.02
3-Butene-1,2,3-tricarboxylic acid	2728528.692	3013105.05	3167866.505	3982769.866	3436197.231	2601747.254	5574832.248	3229845.247	15024707.8	9324102.291	1334177.445	1335154.626	8513180.14	7617990.205	5880105.678	4785929.566	8797331.249	6178665.283	10342417.88	12256517.72	1726786.52	1599055.236	1802570.178	1467302.907	1737090.688	2226281.62	12115651.67	12030624.88	3666229.838	3796844.254	13348447.41	31070842.32	15866689.97	10222892.73	32158413.16	21971665.22	45920565.85	22736877.55	57824694.78	36827514.8	31694.01313	81177.46696	35990.16689	47691.47234	69501.93135	335859.7343	430818.609	485159.5712	312069.1618	350258.805
Nicotinic acid	5156522.702	5914249.987	9464916.372	5022058.851	19218298	9077718.12	6596861.05	5429032.395	17396951.94	11110714.94	4812619.737	5398395.985	15518305.69	6883485.481	17181468.18	473009.3666	16543287.57	4789437.768	16994441.49	13795195.55	23769935.79	19906878.66	14992420.58	6099701.768	28024294.2	7531875.024	6776287.353	3796054.646	11182094.7	10576858.79	6618366.264	7112993.801	11845175.67	4064286.573	46925220.54	13855424.23	49289658.08	22627917.28	42440540.71	20218113.88	201470.5647	301157.3127	28624.96986	32842.37559	305871.2617	7238913.795	7260355.183	6845340.735	9397948.17	6191774.462
Urocanic acid	21150308.65	13599329.15	20647471.79	10435945.93	28656665.15	14075204.29	17168187.03	9408096.395	16000606.41	13561978.37	10849058.84	11491189.51	10138740.05	8665745.622	23894041.02	137402.5795	17551002.68	9693642.718	16000534.43	13526477.29	17398780.73	13373314.44	18166524.86	9213462.17	19874278.54	10650181.58	13407368.52	12336952.52	21281897.08	15286453.07	15002106.31	11344150.73	13520695.36	9915173.12	44387865.85	28321656.3	50316173.46	20469184.34	27706644.82	16687206.64	95416.37739	173770.8416	111937.788	41242.05064	43903.3921	10340346.05	9787475.677	10301718.7	12270137.79	10552178.29
10-oxo-8-decenoic acid	9846718.588	8452320.754	11794144.61	6342489.298	22558624.2	9875931.825	6066460.027	2353142.469	13182622.85	7498301.899	4395509.222	3638132.938	4407095.35	3155602.742	10076165.73	3009532.903	9378334.057	9207283.704	11842806.48	9897817.824	12035766.69	11155853.43	11435813.93	4743231.121	13646227.19	6565278.263	16597897.65	12416334.59	8662242.907	5244282.2	6838918.739	6612293.848	6737720.878	5289003.42	19655325.95	15851550.54	43642516.83	7716978.296	37941600.77	26210435.65	129594.1014	359514.5035	229792.865	230902.9556	292278.5258	8168256.278	7648055.55	7468899.789	7947028.502	8395163.246
3-Deoxy-D-glycero-D-galacto-2-nonulosonic Acid	14172986.23	7686371.685	5388384.421	3657876.15	7835652.408	3158442.48	300847.1959	197134.0674	7826023.079	3475644.057	9064133.429	6039383.186	6103463.705	3980738.922	7088602.277	214100.2749	4262911.281	1540384.567	4392113.907	2331613.636	9922637.713	6831440.71	311576.5289	230144.5541	4969671.381	1767436.935	8981023.266	7645282.804	4905311.169	3054563.938	9994131.229	12366285.03	13174911.82	11088131.4	4590750.952	2014032.9	4127086.773	1305591.984	11513767.07	4499177.959	64458.17596	50689.07367	57032.61499	59095.01297	55808.0578	38941429.31	40170218.89	35244375.05	40978580.66	31956772.38
5-Hydroxyvalproic acid	32467281.58	24343157.58	26868340.57	14433508.97	33767446.6	20935532.12	27460709.24	12916472.09	30942732.63	21185844.92	11171139.74	16794562.19	8787148.688	8426118.565	42765471.88	19006165.9	33851490.18	13934391.27	40603697.22	30234882.14	27501955.82	29354940.26	30494208.9	18801365.23	43231818.33	22245166.85	28529407.45	18948952.66	12239795	8540995.863	8849293.169	8016952.711	12030428.78	11129907.34	42107795.6	29633655.17	41304513.7	34481975.68	26549218.44	19985408.34	44496.48527	322416.8656	47491.42302	50083.50765	134033.4103	21650163.49	19888356.67	16153487.84	24137458.59	18443276.06
ACETOPYRUVIC ACID	15115502.67	8889786.908	9726443.766	3951657.612	19821891.72	5109577.448	43302069.47	1529343.385	14069679.8	8467248.373	3070466.578	2326299.952	3473329.906	2074374.448	10657575.87	2494051.858	13635965.02	5024324.731	11738921.17	8797097.165	7485066.915	5423499.533	8152699.552	3136751.312	19250701.36	6151232.494	8180660.71	6204686.576	16384073.67	7618654.373	10842043.18	8442398.565	11911971.6	8768508.755	20880101.27	9500801.794	26797740.48	14791450.6	21875141.66	14568465.37	42776.19353	146282.4462	96464.71419	95642.19476	138282.4662	3763690.867	3094321.73	2167999.244	4600912.045	3065752.314
1-nonanoic acid	36750306.73	32738333.52	9027582.028	5269055.32	8211017.231	3313488.058	19045688.93	5032811.237	17506585.94	12950338.88	5669600.746	3712524.029	4031355.771	2186938.676	32198017.88	6395318.81	6154141.076	3424898.187	22898844.96	20224325.98	18958169.75	17688616.24	23265225.18	12580123.45	30520935.41	18186850.68	8706047.63	5418099.467	5533024.124	7008520.025	2412129.89	1819693.835	5266749.292	4155813.311	31825549.97	19332528.51	18793322.94	15806497.15	5385768.956	3296869.555	1288941.774	1913867.821	1430135.549	1685502.826	1634335.451	12840201.59	13663316.56	13521338.51	16640352.68	10998016.39
3-Hydroxynonanoic acid	5835752.034	5185579.263	5305752.381	2884698.806	6662658.786	3621217.557	41161340.64	14069620.6	3911884.699	2917783.935	3076759.943	1805761.308	19076843.84	9830673.612	5880425.887	1414003.377	26324745.48	10728914.68	2402720.172	1896722.282	8225591.882	5702870.184	15194613.56	7708961.123	7226432.388	3792080.217	3700993.579	3278843.408	2246096.53	1988442.097	1358538.937	1303445.526	1745269.082	1499734.997	4353622.188	3368254.168	12337022.6	8435180.937	5164807.177	3474654.024	225487.3051	195017.4403	125040.9395	79202.59114	176319.6546	6320616.531	6117320.947	6006229.664	5779811.038	6427973.962
Myristyl sulfate	9115702.679	8255005.131	3571589.257	2091645.333	6093619.058	3391606.236	13498524.35	4795369.892	36275947.15	25088071.55	6809392.617	5527192.749	16225082.33	10730963.87	2309733.376	937866.4483	5797295.163	5022268.152	17730548.59	17012990.97	18571177.33	15790245.5	38972732.66	19196424.8	7385003.575	3826569.874	5233350.465	2893459.7	3717585.959	2697476.758	20446380.53	16922377.76	12849641.05	10695755.98	2393645.82	1061581.092	16926910	12717993.49	3149239.467	2174186.698	48634.74012	153316.6538	58501.73167	69769.31271	110857.4725	7889657.06	8719773.196	9128299.161	7911544.379	7748825.504
4-Indolecarbaldehyde	4035097.131	3721408.701	6251670.606	4918549.777	7046879.779	5910696.421	4608574.667	2449430.376	6575683.09	5900616.258	3907162.801	2566566.099	7304221.101	5879583.915	8469626.372	4203597.291	8614955.661	6389985.679	3123045.363	4602498.225	4700596.585	7957056.32	4273473.056	3276498.026	7234480.013	5190018.456	6086392.902	3716940.596	7247774.152	4619650.214	9714604.31	10039055.03	5887977.562	4684523.322	36057482.29	20586404.12	37335365.65	33601185.22	41731254.69	23939302.36	45467.82185	69648.20833	51759.12554	59189.25463	66558.72873	12719661.06	11422437.07	11978442.29	12377785.26	14295080.12
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohexanediol	4102934.016	3578191.103	4520157.193	1890859.552	9150952.97	4476300.965	4631136.418	1844080.046	6791675.595	3356735.11	2324777.493	1422803.938	2494121.021	2162907.382	4090687.613	280906.461	5962330.664	1869009.167	4825656.916	3465570.667	5124108.908	3559392.942	4490302.629	1705146.678	6211062.682	1998161.222	7347269.212	4306155.903	3563051.137	2029549.673	3919975.701	2721277.96	4792805.066	2421800.219	13206485.35	17717668.06	46482575.88	17412682.16	18341079.2	15825676.38	22569.82569	40158.49505	21957.34467	27176.37193	36502.13895	2323543.445	2707667.116	3790342.165	2734920.249	2944030.924
3,4-Dihydroxyphenylglycol O-sulfate	8192629.442	6294110.939	9280098.028	3952088.988	14750591.67	5746432.656	11707717.76	3584466.652	9557468.666	5305148.51	5124228.531	4376882.153	14678279.99	7840666.161	12304310.84	3483538.976	11084560.68	4355713.797	9646113.855	5730519.476	13113507.4	8823224.757	12573433.83	4985515.267	13368120.54	5636638.221	10960165.84	6182647.114	8692774.492	4568017.18	19550032.7	14405306.26	17178200.08	12400166.65	29863069.81	13138540.13	37902550.26	17829499.78	29228814.59	16110805.39	32950.76694	26828.98218	30925.8509	30515.8913	29335.54912	7653160.742	6613925.693	5293399.177	6968710.416	6996327.892
trans-caffeic acid	11435704.69	10809583.14	26237121.5	11422185.12	40427674.58	15982324.79	12643101.12	3738191.866	16773362.16	9823893.288	10611796	7136653.83	3190120.58	2131306.852	12489625.83	3305981.11	26568121.36	9834742.46	12091830.57	7836383.209	24801830.2	17238319.53	14544392.24	5542896.48	15884979.85	6544426.429	11370068.42	10399456.08	37500791.59	19759736.08	10992834.7	9788720.535	12557642.38	8729696.951	14626030.47	14463377.34	24210368.89	30072337.69	34121734.19	23468797.15	29575.55222	61052.89648	43133.92436	36565.97838	42244.27044	17667160.7	19344403.65	15029035.92	18266552.4	12640616.98
Pyridoxine	11527522.43	7869928.296	5129734.687	2512981.206	14517757.16	5605717.617	4113531.096	2090174.809	9264505.066	5714339.194	2357716.631	1519505.506	1660873.182	865321.2198	5813635.115	2345838.793	3825864.49	2021513.01	7199111.951	4740034.088	9768025.606	6548205.425	6141173.703	2515411.41	8962024.393	4218241.219	4232776.688	2651415.682	5592800.915	3296310.711	2241598.357	1944808.52	1504753.769	1554395.851	6863123.723	5064576.36	39586613.97	28392087.45	8138357.183	6331897.438	44489.39779	46458.76794	42419.7735	81345.23916	46155.90891	4111489.896	4745514.291	6525966.184	4893967.183	5397183.264
8-Amino-7-oxononanoic acid	3752270.149	3516248.715	3877349.448	2036221.183	13116033.29	6134045.129	2361770.206	885952.0843	5885147.428	4133969.339	2433494.127	1751427.48	1453261.15	998028.1859	6026688.341	906082.4587	6054926.488	2828359.465	4547279.865	3502578.986	7920391.589	4656529.575	4311018.508	2613447.08	8399217.636	2771001.181	9290158.947	6490785.196	4978575.81	2839251.248	7752039.429	6565649.384	11770083.05	9534745.478	25095755.55	22007795.48	41864133.01	31483236.78	39034829.36	30710736.8	28984.85497	39355.40196	28610.52868	32908.51499	89635.62019	6267342.969	6577782.736	6284014.391	6140759.633	5813916.927
2H-1,4-Benzoxazin-3(4H)-one	7480922.436	6571813.841	6419632.799	3182567.068	21272083.31	9689708.998	6961394.015	2899876.51	18078110.61	10387554.33	6985037.009	5298878.647	7145689.098	4869133.955	12644373.28	3415795.946	8622920.242	3962951.254	12001291.42	7776589.417	17359587.48	15431686.11	9677968.427	4200256.597	13391893.65	5340691.15	16833573.33	11355465.98	7299006.19	4333298.061	7340783.597	6160446.148	12606836.34	10429847.17	38545764.17	16963217.61	37534965.41	29390981.84	38599433.47	24167949.74	86755.19014	93247.78177	86972.61923	93188.46564	753599.9957	8930563.718	6695282.293	6207980.048	6783763.786	10436101.35
8-Hydroxyoctanoic acid	10839053.56	9182375.936	8371922.474	4038011.626	10701519.25	6235775.369	8166012.95	9661693.036	19276422.64	10133438.89	3275666.56	1356255.763	22548840.31	13166518.94	19598826.13	393564.748	14459625.05	6653757.976	9063658.066	7113807.966	17422181.7	13407711.86	10878841.87	4623916.032	13010100.25	9564054.227	10397714.55	5930156.393	4493241.347	3935286.35	1963336.026	1919639.895	4634242.221	3404672.361	22592560.07	15229255.71	40271140.25	16840638.58	20533131.95	10237266.23	32492.19723	57547.66476	153140.8923	38699.12149	46757.94257	5896180.437	5517292.137	3638321.77	5717570.199	4340294.345
2-Acetyl-5-hydroxyphenyl hydrogen sulfate	10381864.13	6833816.297	7614043.391	3113737.554	1753477.317	3465340.049	10040993.68	2275284.6	8642898.049	5487021.163	2729934.064	2311486.397	13743881.98	3999128.207	9620393.312	1640683.777	7014665.627	3600036.915	8962457.905	5361381.052	6802222.05	3496903.729	6625515.169	3328387.116	9764661.044	3620789.17	12589796.54	7143682.965	7867580.692	3314544.043	12962174.37	9439018.053	12763628.31	9113462.035	35511485.97	16197129.96	25235991	17586438.14	20676351.73	14291483.46	43882.63335	39267.62069	40801.12708	43281.70968	40965.3745	4971674.078	4881790.938	6208808.666	6496833.926	6278286.089
3,4-Dihydroxyphenylacetic acid	15219174.05	12808768.12	14682145.2	7546796.721	34723970.04	17397939.02	7388387.021	4084175.494	8963928.604	5539503.169	2817697.037	2315404.859	1076329.69	712584.2445	4803160.305	834320.4793	15206206.12	8757940.954	4303239.927	3126699.205	5743401.257	4991016.626	11231873.04	5637494.392	19878560.18	8868871.186	12663394.96	8961602.23	10022609.66	5654298.051	12148986.19	10588274.67	9758513.418	9209109.364	12582031.83	8669366.289	17277660.34	14182019.8	16393537.66	12870035.66	40536.38681	29138.32301	35377.65249	28738.39993	29202.08139	5916102.028	5495711.093	5125587.246	5404917.599	5920963.158
13,14-Dihydro-15-keto Prostaglandin J2	6386970.757	5222831.133	6737791.863	3788860.059	3783125.374	1781038.712	11435712.02	3518445.596	1978522.495	1365228.931	1167782.424	908973.617	11418753.24	7515092.747	13946075.43	126412.6899	33587213.04	17192225.47	289251.4139	216852.7978	10293656.8	8016372.876	2137978.924	756907.8751	5524588.278	2527038.135	475130.1842	240597.0239	2034666.705	1207413.836	222350.6522	131048.3732	315379.0588	103712.696	918010.6135	305560.2967	1570017.199	830470.2594	1427514.071	961673.689	35959.59515	18275.23948	22426.94586	20624.91322	20058.83314	1506449.464	1511863.463	1408924.323	1416167.69	1375404.226
4-ethylphenylsulfonic acid	5315593.327	4861449.849	5633876.72	3305584.398	6781461.259	4094915.215	5931808.283	2620592.394	5323523.823	3363338.011	3789975.32	2573814.369	5586591.237	3887122.278	6126060.102	2186127.048	5911097.56	3781910.365	6819869.918	5370269.093	5080470.056	4223235.415	6411608.197	4887454.296	6026670.65	2733323.087	8328498.22	4192081.851	5118655.578	3943423.276	8152386.178	7814051.133	9972916.326	8548083.239	18653231.32	9494266.606	33861595.45	22980149.43	25681309.22	16530372.61	58544.01937	65586.49342	54528.45829	78585.97986	80609.99308	4410783.489	4765224.127	4891743.587	5109761.074	4180456.944
3-Isopropenylpentanedioic acid	2509904.831	1791888.606	2004525.287	1287433.981	8893313.542	9779661.328	3285781.468	1323832.793	4893970.083	9934238.305	1933262.301	857025.4245	1441169.469	1113682.383	3348870.942	88835.45291	2805297.942	1450681.921	7330772.705	2999257.584	5613700.404	4498937.73	3035084.041	1653902.884	9657456.309	1944833.321	15393306.4	3747189.17	4508238.753	2868173.55	4031981.176	4206683.651	11583017.8	8216179.044	25443458.7	15480829.32	38294593.31	19982029.41	39178416.75	27600838.23	128362.91	47956.21728	210382.4942	209821.4902	359331.1181	2660228.237	3546637.016	4423175.24	2485706.857	3014272.878
4-ACETAMIDOBUTYRIC ACID	2826138.936	1042545.998	2278550.047	916615.522	5642354.779	2082428.012	2911281.673	434576.1452	1629463.009	58489.33112	1654771.053	1335699.947	1730491.64	824498.0557	3416931.876	2258500.78	101086.5885	1374969.297	2283816.216	2190059.837	2978461.74	4860720.82	2492115.105	1611085.093	2634866.089	1515458.188	12778271.25	1899512.015	654696.6857	1832263.1	7943940.792	3176803.796	2696596.652	1451283.377	30138781.41	14121922.04	3943161.3	9590914.473	11639985.63	11613936.68	27933.86506	17415.48192	93918.84449	21034.64455	126054.0627	4126407.871	4075725.061	4031416.162	4243814.197	2285743.089
3-Methylglutaric acid	2258870.465	2027916.953	2444634.903	1895419.61	5958710.227	3715568.328	2572987.009	1387322.833	5066445.343	3646657.939	1363735.209	999073.0947	2465438.813	2298821.672	4030069.822	1525348.568	3458002.05	2833274.724	3667237.198	3384528.178	3307527.769	2474763.91	2241108.331	1425854.55	3991380.696	3038727.432	3844351.43	3199419.617	2811023.372	2114373.481	4631947.408	4500441	5450287.799	3819615.904	35347968.18	13599618.2	32214156.35	20951233.86	24690183.28	14037645.55	206767.6885	38242.57983	243169.2334	32287.93682	35404.98967	1525654.881	1484283.667	1551519.545	1858201.791	1506401.814
(3,4-Dihydroxyphenyl)(hydroxy)acetonitrile	1721329.932	2910842.619	1630642.48	838309.7717	5884854.475	3375834.926	1659133.656	804039.5482	6330788.191	3913775.257	2763473.069	2676731.055	2428623.77	1021202.084	4675225.213	1151514.101	2191696.112	1021005.654	8745539.994	3283910.923	7504807.41	7275577.345	5418443.134	1465774.455	6191013.213	3415379.607	7967391.528	2513475.338	2389135.773	1474813.571	5992704.336	4572996.557	9303191.643	4924719.308	33091007.5	13086554.09	3359132.473	10375082.04	18253385.04	11714881.42	68279.85384	133327.466	28156.66485	73666.01269	86788.7675	4616569.943	4689016.942	5253714.876	3718588.374	5329011.036
Isovalerylglutamic acid	4152516.194	2871561.842	3135733.374	1555649.158	4987329.022	1959982.152	4136616.785	1541287.869	7295401.909	3348624.247	1358381.218	1922110.661	3593453.555	1993440.755	5300952.407	164731.995	3861460.673	1646863.864	5511522.403	4661174.431	3462180.313	3052257.659	2925008.627	1268866.74	6905688.432	3019438.347	4778341.931	3829594.722	3155017.819	1788748.677	4436809.266	8883638.478	5225963.218	4015705.66	34250762.3	19309499.22	29702112.02	11692590.87	23820842.63	12475096.7	27484.96901	34060.41273	28401.52587	30923.55316	32487.89588	1411539.449	1468548.532	1469938.56	1641925.283	1312993.377
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate	11974479.87	9822430.278	9695536.721	5844043.294	5233786.828	3858534.14	32898442.17	10780064.26	17864696.63	8748539.296	3715710.847	3274952.531	16203375.77	6403693.407	18806009.14	6882519.518	6519216.441	3687824.825	17967213.4	11450071.02	9493642.802	4635724.352	15010631.35	11296610.03	16713229.45	7475502.445	6672017.658	4895556.743	6395604.706	6636593.231	7310916.169	6058742.442	14653570.32	10638462.81	25510660.67	12683236.36	25839144.18	24196212.71	19881944.31	12473142.49	34906.83708	68565.44425	39825.14463	52458.01781	62579.58073	7500719.726	5214570.637	4741277.469	7592213.848	8435390.143
Paracetamol	546974.0359	511535.9416	1027561.154	574810.1551	30944620.03	16707419.61	373492.9925	199739.1925	1143012.235	678276.2569	378893.6304	345933.8546	367146.9114	267532.8706	531254.3066	159702.1441	891944.0406	571069.8361	494015.3818	324321.7816	576501.0937	557722.4608	414698.5489	310195.2675	823408.2318	431422.1502	941751.7679	748050.2607	1047799.433	799247.4088	1093708.811	687885.1528	669916.2676	603669.5825	3230437.799	1754588.204	4147658.437	3035636.39	2780717.437	1718098.446	103584.0774	107366.2926	101963.1209	106514.9969	106783.8767	1143356.314	1097631.202	1171892.064	1142197.975	1259532.101
Adipic acid	6222344.325	4101457.234	4203944.494	2699602.168	8055946.594	6040524.806	3508911.415	1374206.596	5149345.144	2761708.121	3681884.862	2453406.614	3047020.652	2131607.16	8968477.232	2422578.458	11828307.68	3969983.251	5537767.587	3475296.343	18412191.48	8229435.91	3991386.287	2543057.651	7546657.962	3777320.1	5584773.186	3131981.956	7214259.481	4873115.15	11825820.94	7305137.097	7781691.485	5131564.565	30837383.02	30605423.48	21958084.95	17125576.56	23180739.54	23346435.38	35244.04206	33739.20403	34477.03337	311336.449	442083.0465	2206573.901	2326829.283	3022078.714	2520158.4	2830409.568
D-Xylonolactone	9179323.359	7779231.183	8742851.962	5987032.133	11944336.93	7175725.78	5332082.137	3277280.904	7268128.729	10462083.13	4610984.88	4898912.24	5220899.433	4650822.284	9300691.201	4426946.835	9119337.259	3962924.092	14455574.38	11505648.29	13381308.29	8953756.511	8477879.883	4209857.153	13413814.25	7777247.862	14982623.04	11756928.24	11016449.19	6419580.026	17424462.93	15238758.53	16880609.4	13379884.32	29660982.91	16858177.34	30740367.91	22405015.96	29124278.01	21794668.1	54440.1999	52427.98278	50237.94078	52336.2755	153288.3662	8146579.907	8514053.885	7940025.448	7109962.059	7430162.254
(2S)-2,3-Dihydroxypropyl pentadecanoate	30196537.34	24501422.67	12143766.66	8139728.421	10453246.88	10436908.87	14315873.37	10766289.04	26952090.05	25125044.34	13355375.12	10317634.93	12996325.12	12365186	5404300.327	3087265.032	9995195.926	5379393.065	16027014.98	10716977.56	16295674.67	23073754.04	25826128.08	22743434.74	14191944.64	13377013.88	22947495.93	9178028.717	11930850.22	6481333.214	15189972.89	13629330.12	14141529.87	9885907.838	8678832.145	3223616.451	15162484.07	10977720.4	862183.8177	4973794.359	11416799.01	8996682.345	11233474.33	9867846.165	9567007.164	13502471.93	11457046.45	13830285.27	13021635.75	17784680.64
Hexanoylglycine	3916098.631	4075122.771	239263.353	2067698.241	10768073.52	5868361.868	196751.1067	1858094.691	5363646.321	2713030.321	1538544.316	1078096.622	2259945.744	1420812.937	5467879.015	1255346.608	1080410.015	3114533.173	7958721.662	4724776.447	6159440.689	4980750.956	405327.6347	1857687.62	5740670.943	4153904.959	9576390.655	7941900.264	3108681.115	417942.3476	5311960.21	4616398.793	6212929.374	5012267.212	29248854.4	14756258.2	1183523.358	19590826.72	28093218.78	20124649.13	23599.82811	119388.6532	36607.54041	56271.0043	83146.90371	4819383.227	4758038.415	4612056.135	4722305.445	4729397.607
4-Sulfobenzoic acid	3294830.369	3349005.454	2407420.802	2099477.229	1356017.133	906363.3509	1792274.979	828883.7453	4325890.821	3452730.557	6693677.466	4889163.127	11388850.87	8104378.219	7262357.612	4176636.378	3396372.497	2313104.604	12589986.4	9600492.791	4205492.375	3610676.806	2777753.863	2664562.437	3153868.737	1919199.57	3819948.522	2709227.892	2387490.405	2188845.02	5463674.811	5370037.927	7663489.897	6691136.125	10759948.13	6137399.295	24800611.68	19216992.94	11420942.02	8447265.157	50580.4064	45288.62021	51414.92835	61665.65151	66779.09055	7841532.206	7770232.184	7999137.366	8202465.996	8230313.103
2-Methylbenzoic acid	2624429.816	2912152.059	4074513.09	4117781.735	4001998.622	2834735.532	4838018.069	2737053.044	5349956.215	3230784.713	1942680.617	1577758.254	3868213.918	3236669.489	2320476.128	1340666.794	4669112.578	2857600.008	3227094.309	1959144.8	2321845.577	4081219.425	3088671.765	2506984.22	5737438.657	2697497.501	3287374.772	3553020.447	7214731.662	3281729.655	1960367.361	1662456.05	2431137.724	2373813.803	30237493.97	15321108.14	7896280.443	7137429.154	7821301.94	5829471.058	867125.2037	1227019.312	953964.01	1266228.378	1236077.372	3171336.245	3333416.12	2988669.532	2375434.525	3111259.187
Myristic acid	14278408.78	14035257.84	7982034.462	7806483.054	12283053.63	6145149.111	13290877.23	699488.5398	28541387.36	19204137.85	13033434.22	10323776.06	13389241.14	9257862.404	9238833.443	264531.7805	8131893.544	7460401.043	13395690.67	11346411.92	19573386.43	18291939.79	19843774.79	13139904.22	13350689.03	7857269.435	7547874.469	9377270.968	16380540.65	10080177.77	10923072.27	10985536.91	10720837.95	10926356.64	8657207.688	5025822.144	30694419.85	22954264.27	10996873.47	6005259.297	12702362.39	11562822.55	10605572.54	11714239.54	10214437.67	21796198.02	24343973.87	20676708.89	23883434.04	16112016.51
Dodecanedioic acid	5413877.816	4971565.685	6129692.646	4050913.388	13812924.8	6780711.035	5322411.596	1944149.189	6839413.206	4357419.203	3153049.911	2272591.199	3203169.747	1865851.917	6165206.721	1053811.535	7323658.651	3679218.557	8200556.706	5861972.061	7136170.618	5633058.746	7801435.536	3580741.399	6939789.988	3537431.006	9734097.268	6909258.401	5721030.598	5042183.953	4395423.584	3448073.722	5303462.845	4097661.647	21651403.15	10903049.89	27776305.99	18692369.4	20938983.88	13555845.18	56086.12793	66328.85417	76393.38345	80297.15581	56676.50868	4143831.887	3842826.214	3858494.901	4430973.074	4318670.262
6-Methylindole	9313948.457	8224168.9	1999487.39	160847.4372	21008518.33	11431249.89	290201.2898	3225984.541	13102377.59	9731950.223	3902234.831	3081470.046	6319028.542	3766403.232	5883018.471	1609996.688	267727.5208	4227503.771	7819920.788	5534251.665	8939777.59	6796174.462	262381.5507	167539.4752	5743078.579	3192756.093	27454653.92	21324953.31	275189.1142	190222.0487	1425169.488	288238.2446	1961436.286	1604817.622	4293866.96	2536610.409	1597586.045	1796991.26	8687145.165	7002972.614	29307.01982	33276.44615	27941.51789	30409.69477	31262.2636	1178327.851	1291893.225	1512273.783	1360194.202	1293593.147
Acetylhistamine	15932226.16	14132916.67	14648308.27	8663060.693	13769645.78	7855516.135	12256141.23	5583043.95	24549225.38	16819967.24	9949641.659	6795508.548	5826354.051	4131098.61	11462404.19	8640293.591	12374224.18	7138090.419	12279510.33	8888864.664	11868218.19	10055335.3	14203162.26	7723810.066	18470851.6	10539655.79	25884253.72	19098459.17	15629931.16	10037122.47	13995891.64	12864848.91	19036285.57	16304664.42	27604720.78	18139526.14	6497127.173	4070492.162	15854179	11727879.55	31422.79824	35319.25662	29550.09225	32181.42791	34616.58455	13332924.77	13337974.46	13774099.12	13933955.03	13646693.96
N-Undecanoylglycine	2543363.497	2351978.289	2096234.924	1408369.916	1364178.449	720552.4784	5839892.267	2904824.766	2688552.391	1751715.314	5452276.726	3897583.724	11152745.97	7497196.912	3689999.872	1070723.446	27449794.53	12101136.06	7590890.587	5479145.559	4838813.616	3809783.851	8838915.416	5037301.938	2782041.672	1585134.28	3937473.29	2507494.652	2094106.278	1517116.618	3894283.086	3595479.774	9523467.585	8201685.305	2967883.008	1559438.513	7796004.951	5547718.029	11180577.92	7435728.017	44846.3813	92137.05411	55259.23273	68775.80579	82259.42497	2337949.253	2273290.341	2527295.202	2045823.252	2713219.355
3-Hydroxysebacic acid	1252418.224	1100104.683	816093.2892	425605.611	1891473.043	894588.5151	1759930.236	553289.5132	2111403.398	1368926.054	593464.4231	392320.4535	1269372.442	588092.8633	1629796.56	638861.1912	1017210.138	367011.9519	2032841.954	1409408.756	2170017.301	1828334.148	2376732.851	1301698.893	1996025.06	883532.253	2020313.588	955826.5433	1146405.77	753601.9251	1967912.115	1785784.08	6484654.32	2061680.82	24947537.87	8804676.864	8031909.319	4891829.983	6715917.622	3604825.169	56035.10993	57370.54977	54774.66525	57809.84901	57348.91997	939009.5534	909450.3232	854393.5678	896052.6778	910799.1718
Acrylic acid	4825942.042	4158199.532	2746739.786	1612277.188	3737617.89	2076650.79	13954009.32	4943800.897	3008323.946	1813102.629	2666020.647	2354713.699	29596204.98	18133560.43	5078745.884	2012157.903	6655799.016	2330890.409	2478095.561	1326120.82	7268059.694	5996204.956	7555003.436	3914912.856	4641021.307	2305897.004	2323867.272	1566753.539	1953518.319	836435.4134	3728660.955	1408552.805	1604105.61	1753904.625	8183853.948	1809037.167	5271490.359	3095742.469	10036666.91	4287710.377	252876.4062	28524.47073	43890.56063	132129.9031	128792.3749	3075218.224	1948275.429	2028567.732	3230428.842	4360188.847
N-Phenylacetylglutamine	3362942.122	2493920.679	1261400.117	1046390.725	6357088.446	3361782.839	188742.427	2098258.589	166533.2812	1775705.219	839735.8937	822248.8993	8827300.991	6677388.722	4533502.061	322263.8785	8847259.332	3961034.226	2054320.558	1515783.107	3823833.68	3524023.055	3060048.162	1827878.647	6243326.66	3217787.719	2583254.245	2179899.542	1933686.926	1501700.351	10054554.93	8569183.431	9222411.766	7550777.371	24319939.06	13832152.94	20307747.24	10331273.79	25408813.63	18463742.96	29850.49934	31652.04694	28644.40796	32229.00047	32484.55755	3249788.356	2658882.505	2748293.24	2871697.631	3834814.901
3-Hydroxybenzoic acid	9429112.268	3775264.471	4544852.74	2182731.963	5670565.781	2048232.949	5891974.908	1689947.979	6314793.005	2641637.899	2094911.25	1951481.974	4652810.134	2552764.152	6366079.46	538574.619	7420340.171	1870185.691	7222974.541	4301174.413	4983367.573	2798063.935	3765876.312	2011133.674	7759551.494	3110387.351	4970040.33	6233559.175	4686171.612	2096970.034	8253809.062	5175729.668	7298109.161	4975586.742	23814787.86	10467786.25	14282145.03	15638307.63	22362027.89	13047963	66925.18684	62751.60159	62763.49715	382690.0073	583678.1531	2851290.787	3145680.302	3661998.372	3284563.466	3124627.352
3-Methylsuberic acid	7261871.776	6616655.813	7659115.277	3287912.804	13968370.87	4834936.33	4834518.636	1869158.301	5500034.331	3653371.774	3722103.593	2081732.724	4096955.572	2302089.404	10049452.35	2693355.484	9994449.683	5864057.456	3593449.483	2201126.223	8851649.891	6445364.876	3634945.636	1716842.809	10586165.46	3945089.507	6288930.832	4763284.088	3408422.212	1676917.466	3184258.451	2496127.057	3359744.108	2498238.748	21359771.05	14287964.81	20998991.81	15344533.77	24200194.47	16156853.74	133678.3618	48123.97332	148731.2751	214410.5601	204090.7818	4288086.745	4513370.543	4467336.471	3588779.517	4224572.682
Tauropine	5413326.131	6023925.234	5508279.852	3943799.664	5054149.293	3213360.05	8624044.045	4644750.007	10791745.36	6047212.032	4339853.858	4103688.957	5476452.833	3730919.96	4217553.052	2882554.865	5623252.869	4342656.06	3613188.184	2355841.279	6938695.355	3723825.214	4253266.459	3027485.863	5736490.275	3729444.363	5158906.481	5375096.567	8227642.814	4087611.507	13914107.55	19554864.13	16944198.37	14174711.87	20372543.07	11389646.45	14885495.86	12825290.92	16503872.83	14981718.47	34239.57028	51558.95006	35710.32829	41911.56756	47939.38087	9018204.579	8106302.785	8431665.4	10218128.54	9433461.059
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	6592784.079	6101834.24	7556858.591	3398443.771	8323193.24	3338329.627	12051813.62	4688922.535	3584603.614	2127191.113	2535659.556	2059750.034	11886781.16	7054836.631	8758862.077	2912284.162	17581099.79	6999602.51	3638783.952	2357942.689	9772874.119	7508629.859	5769349.618	2587384.707	7195684.751	2991080.922	1108513.22	426270.9107	3734101.402	1912832.282	2149064.778	1969233.215	453717.6244	481188.9633	9736133.55	5227358.131	24010329.51	16966747.81	2374675.338	2010751.476	45438.41178	54005.9205	43770.5664	48887.39039	50675.63891	2940868.024	2872996.616	2890358.265	3388042.662	2884594.86
Oxalosuccinic acid	2611939.915	1757123.388	2881284.715	935451.9198	2775568.69	1127798.35	1579767.605	484447.2249	2555492.59	2113882.724	942136.5931	929609.9691	1499079.844	987322.401	3811916.901	1533116.034	11569930.79	3314403.053	1540974.077	831130.227	2554907.493	1539402.407	2270609.263	679664.8861	4629270.898	1595419.253	3577763.982	2294952.533	2965536.361	1218369.235	6630459.417	4370406.711	7291493.085	6368968.657	11343838.07	6021885.977	11486147.16	8802517.83	22649136.67	11178593.61	44318.3865	51365.42469	42488.75	47071.81518	48508.08163	4274230.987	3784987.999	3456352.731	3426508.786	4482036.13
2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one	4703980.405	3659827.561	8201959.892	3942235.767	10456987.25	4557086.213	8402600.526	2264498.112	6836651.023	3827136.631	4576724.365	3612073.425	4819989.689	2951844.935	8168191.738	4187956.118	10563885.51	4614871.359	5851245.478	4169215.978	6668951.227	4942819.97	8623058.168	3554538.843	6919725.534	3412969.458	8057004.37	5256080.663	7628663.652	4108571.663	10297317.13	8021364.114	9874404.266	7941696.341	20545691.03	11217809.04	20716202.5	11619212.02	18552382.04	10847620.76	17659.33894	17733.14093	17304.93558	18066.82619	30922.14442	7628870.02	7421548.458	6904656.903	7415395.772	7266664.767
(2Z)-2-Nonenoic acid	10455716.47	6853680.817	9561480.467	4561989.911	10537012.16	2929256.94	11676510.33	2818682.509	6337954.953	4160926.035	8275195.117	7382824.036	10249604.08	4596370.556	10003782.04	2533736.488	11244847.19	3569902.197	7987657.145	5517847.135	11153973.68	6861616.803	9655882.201	3514886.162	9513472.263	3630071.344	7900572.788	4070424.854	6638950.329	4186375.667	8925926.682	7209647.262	7986471.139	3790330.063	13875516.31	5721147.764	19333549.35	8669493.812	10404820.97	5366873.092	7164288.032	5632400.365	8533648.298	6245120.218	7405929.951	11963854.57	11353678.4	8848252.939	8428607.407	9866199.583
Valyl-4-hydroxyproline	6418348.85	5443240.095	10477618.59	4548792.712	11334347.88	3585351.964	10297212.69	3193109.062	9824493.674	5005560.496	4612435.29	2545284.309	17476386.22	9034565.562	7582323.669	55447.85594	14366793.39	8768205.334	8337625.045	4689137.803	8597715.255	6652718.211	8108476.44	1868445.564	9322113.196	2912650.865	11588847.55	7018773.026	10760335.31	4136276.469	11077335.65	9505580.945	11208811.94	9707861.445	17256011.37	9571988.859	14127010.12	11640066.26	15008198.3	14211874.99	30757.64607	40506.65845	30445.20313	36166.98213	38201.01508	6403173.557	5608846.131	4380748.295	6293430.695	5754019.537
6-Acetamido-2-oxohexanoic acid	320395.1837	3746273.845	3289554.548	1912337.251	3562108.679	2803229.166	717462.4164	2172460.726	493141.3831	3407684.444	2816533.367	2350286.25	9946928.725	5250122.995	5443091.061	1402069.512	8037388.098	3908739.442	4099115.232	2709910.414	4443385.092	3448576.192	3139511.438	1609487.197	3408847.373	1807643.492	5504347.591	4646506.576	4074922.491	2601136.867	17761178.89	17525816.12	12841884.19	10481768.8	12189372.04	6963974.17	7654620.693	5448371.492	13192942.81	10373692.54	30717.97956	47043.95844	28997.26905	40493.87214	32559.86693	4560882.139	4483887.307	5238218.16	5650891.702	5162758.37
(±)13-HODE	1043754.88	877016.3031	2921925.472	746026.4872	2170666.47	463825.0295	3543120.524	104768.0173	1906074.02	527303.7109	518531.1587	385612.67	2445886.18	930177.5017	1421257.853	52076.96218	2158448.749	494592.7003	1669101.392	977405.6428	2112181.773	1509258.361	2683477.01	636973.4264	1371360.275	289425.658	700442.9677	259668.8353	2251547.944	961761.7793	2486243.884	2065205.227	393818.2243	133849.4549	4059686.117	1325510.984	18611592.71	8436477.196	2731006.366	1304002.041	61929.62239	81066.91134	89825.84134	67757.3328	91800.73816	813792.8594	895781.273	1161385.206	1460191.106	851615.6758
asn-val	1740708.707	1475541.592	2441431.106	1786689.687	1030900.912	666203.1352	4341560.231	2148974.707	3933376.742	2904081.154	1572715.151	1379321.604	11765242.7	9320956.782	2027847.016	51684.93626	7035732.518	3870089.77	2348465.206	1971596.726	1733818.398	1599851.61	1105776.131	623215.3285	1520627.2	951636.7247	4702642.956	3709015.098	2696130.371	1738369.649	12037935.99	15090370.94	11714263.54	11276758.33	10520044.92	6744410.443	7542431.134	6995677.399	15753548.29	10199114.26	36903.62399	45448.72049	37331.06743	41748.46639	43167.3605	1055846.394	1078803.334	1112108.39	982271.9238	1096198.475
1-Thio-beta-D-glucopyranose	4499869.931	3159163.065	2803728.273	959941.6889	3248346.81	1158169.972	6278421.254	1317703.614	3346569.149	1441933.348	1585344.218	977390.168	2373635.207	1209695.592	8510975.496	2244305.187	2429889.197	797576.6275	2250131.349	1438670.314	2352758.174	1347388.916	3092519.047	1236127.745	5690056.856	1724185.284	2100939.831	1246956.052	2803093.345	1247511.4	3588175.035	3142787.586	2478136.864	1855059.455	11287119.98	4189083.532	18156552.72	8540051.227	8534377.125	4873500.486	17084.66846	21644.08995	18064.54208	19760.7716	21400.54424	1813995.461	1964871.089	2205672.782	1557518.022	2022513.764
2-Hydroxybenzyl alcohol	6670727.09	6096425.309	6747897.959	3659832.616	17306833.82	8303329.688	5294285.573	1373111.542	3900736.997	2668294.362	1351393.811	953383.4598	1137884.417	703299.7792	2510540.743	325417.714	7925054.373	4113927.049	1577929.68	1161916.717	2398010.102	1824272.841	5604642.253	2571240.227	10463494.85	4646526.402	6530934.365	4709910.271	4576425.562	3418497.248	5400286.277	4506486.412	4915617.802	4086704.854	5147541.769	3799770.384	7822494.79	6429067.259	5436571.779	5259934.062	28049.0305	26964.59754	25706.301	26818.12916	39829.54522	2515952.433	2412191.525	2583640.559	2363057.643	2804974.182
Acetylarginine	1076031.483	957909.1137	1023479.186	417950.0589	489377.9606	148398.3285	605997.0341	193914.2691	915860.3475	433462.1445	3965673.923	1755971.726	4541878.068	2803686.246	1074649.657	87364.629	1620154.325	623083.8935	878770.4377	619512.9124	827060.7315	702274.0434	544170.615	181515.7647	498213.1614	191281.4141	1416523.6	799122.092	837965.277	344495.8204	15683557.06	15619166.66	12607762.51	7057869.039	1557089.232	658445.3028	1648690.277	760503.5869	1726614.188	975789.7534	32050.47097	31637.81197	31861.1826	32069.43848	31604.46655	1053890.362	1076166.021	1005855.74	998907.8574	973364.5232
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid	121593.8903	21456105.96	111145.2307	78740.80222	366646.992	97963.28073	85059.63045	39400.36337	172171.075	44095.96806	105376.3993	91987.58319	158451.4407	70397.81327	174296.6088	65475.96051	221746.2798	46800.49028	196812.2855	103327.0345	146348.1452	170011.4794	274751.1858	72268.80502	257515.703	42339.22395	153339.7378	126953.4016	104658.1133	57274.00936	492283.6005	159552.2536	289158.3904	264143.4877	642613.4555	340056.279	792464.1739	368249.8993	986676.1892	490151.3037	31314.39306	15900.92305	26822.0388	21463.38952	19142.30837	3680767.735	5837340.483	9214397.916	8103690.974	7102456.885
Phenol	494596.8919	367240.353	676196.5334	436175.0293	13107657.12	4956219.241	8300712.146	3541561.842	11562457.02	8767569.352	4885993.983	3170754.832	7383226.513	5224404.115	588473.5183	254031.127	496221.9179	282803.2286	7075122.6	6052334.59	7266710.65	7873019.457	375030.2883	252952.9647	1307289.713	762012.915	11152325.62	7269769.947	2606976.59	2021021.291	14225795.09	13456202.86	393247.6801	414066.2285	7258552.012	4687445.09	554755.7023	364656.171	1099649.527	848760.9649	44751.40788	70060.66751	51172.86694	64347.27197	66610.7514	3107617.5	3068878.376	3245185.15	2973816.635	3348978.603
9-Hydroxy-10-undecenoic acid	5186746.543	2625740.679	3077558.566	1291600.388	2800968.139	1098914.946	10366206.4	2243957.172	4809267.358	3130053.63	1031333.563	593713.1485	2968458.029	1267008.405	8110512.071	2468585.266	2520581.061	648379.3544	5750359.469	2732769.788	3216247.987	2760384.63	7639919.428	2974126.551	7433601.135	3549745.353	3781448.709	2265512.599	2732819.277	1137973.619	1257019.175	1250694.544	2935475.858	2607000.496	12861826.42	6064499.83	7857371.464	3521159.749	4803502.354	2295284.013	382713.1525	462934.8349	396071.7298	373976.4399	490323.7709	1712219.165	1930435.467	2131438.077	1917390.49	1785335.588
2-deoxy-2-fluoro-?-D-galactose	2378916.073	2002033.126	3130178.417	1154629.766	4673992.285	2235139.702	4213272.231	1324618.785	4239142.937	2112034.499	1686489.937	1621927.536	1612473.266	811777.7846	3919704.65	1230432.862	2709428.417	980973.1576	2831891.815	1870441.635	4397472.284	3182613.519	2322164.673	1081700.327	4412015.507	1942868.077	4590806.179	2172279.869	3372547.855	2078642.534	4936366.318	2738757.484	3373150.128	2436584.322	13176252.49	6083703.133	13520050.76	9741308.359	12319508.39	7177639.413	39670.58379	44719.30532	38339.08256	43429.68113	44648.0181	2328019.414	2567070.855	2831511.355	2461383.221	2407667.829
1-(3-Furyl)-1,4-pentanediol	4315210.677	2987604.794	5277579.126	2762782.735	13072136.41	5866120.254	1438079.383	344962.0551	6668915.846	3449561.978	2022662.389	1911904.931	1265169.22	694358.4	2152524.635	1911127.521	4093522.344	536007.6885	3904526.515	2281432.47	10133301.7	9054748.285	4378867.418	1510467.745	11805062.69	2968978.507	687531.1759	3781042.262	4141482.902	1343899.597	2268788.356	780244.4368	2171634.018	540897.8304	11805806.91	2128575.368	12327570.39	10922230.37	4328830.868	3139211.971	225522.0679	432919.3221	237688.4453	291272.9869	354189.8462	2984931.501	2952357.532	2166958.22	3154542.823	2207333.869
10-oxocapric acid	3358620.576	2642450.36	4297127.328	2019687.031	3924929.116	485349.8148	5295844.303	1386258.028	3478301.169	1944335.903	752501.9185	1047608.726	2614720.407	1168697.224	3435684.803	873697.7297	5417653.075	2517961.894	4066976.19	2143582.905	2326492.66	2448282.255	4205868.867	2097809.021	2847215.611	583482.6194	677895.5156	927451.6143	3604691.267	2065267.316	1725804.457	1084975.953	4522461.655	3045995.29	7531234.55	3896389.658	13384928.53	5364868.142	11067925.74	8171648.461	42841.91398	663460.8912	330063.5967	382786.8311	551494.3557	3876118.228	3718713.447	2691755.495	3564589.006	3021186.859
N-8-Nonenoylglycine	247122.3253	223316.8972	230947.3996	133850.433	331405.0572	179433.2695	214156.7971	108099.1094	307549.3876	194557.9318	161807.5452	138432.5428	162658.4717	103458.0598	340330.8703	211325.9924	249534.7427	135140.4456	355189.5159	167554.6839	218587.4185	195642.8711	314276.7598	134015.5609	318696.8784	180710.0287	333148.3287	202302.3127	261264.3085	167165.205	291681.9862	217943.623	382281.6017	332905.7915	13342513.81	9062049.598	704799.8813	508367.9238	2720551.118	2330781.689	30114.3956	36264.54235	30069.20838	31958.20619	35824.30127	314393.2417	233604.7223	314496.4793	319928.1897	311750.6894
2,2-Bis(hydroxymethyl)propionic acid	667297.9753	208359.5631	164815.273	317325.1454	394770.3609	327084.5472	674413.745	140073.0185	1069820.056	180492.3975	103008.2943	327039.0766	961715.0801	343076.3143	385791.386	15355.72319	762222.1991	180532.1027	375180.9783	160272.6961	262629.9569	116847.0414	221747.3352	72637.62982	506568.2777	290029.3903	902402.5133	223877.948	289036.6264	327574.9871	10910260.41	10128872.33	8071102.168	6762178.283	9376630.228	3859299.687	10916398.88	5258813.417	9701863.871	6210812.189	62463.50604	9645.944615	63371.33599	12608.21219	11461.18721	397606.2727	377839.7562	348611.9085	370641.7426	375564.0074
alpha-ketoadipic acid	3003364.061	2430496.505	2630261.567	1870578.431	3329942.067	1964690.929	5055264.452	2592452.901	3482627.935	2822973.159	2297148.909	2084227.261	3594413.521	2466181.243	2635144.246	938167.8355	3047750.319	1804643.196	2421949.532	1841528.211	3192568.096	2257359.713	4960708.672	3361066.533	3531171.64	1453441.006	3733389.589	3919828.12	2643504.024	1620727.885	5220612.655	4029211.514	4449803.444	5208249.748	7257790.371	3955604.433	7201401.039	4030741.754	5364258.054	4314252.342	111150.8386	137606.1051	57316.16905	87803.52422	60916.74988	11582902.93	11399638.48	11334177.58	11577056.84	11645110.08
6-Deoxy-3-O-methyl-beta-D-galactopyranose	1627887.977	1447782.543	1841812.545	1161998.699	2938309.768	1270907.848	1874819.338	943631.8183	3474118.376	2158298.449	1094164.342	984887.6041	1834396.522	1069377.066	1578989.957	31698.93884	2579836.892	1166902.864	2152305.209	1627847.309	2224777.086	1898285.593	1707534.648	1241051.066	2667276.467	1281726.944	3971964.036	2826274.747	2041083.69	1720725.186	7339305.402	5630414.546	4844640.466	4306676.947	11619395.61	5319128.453	9968323.839	6447357.119	10494472.92	7511305.734	28369.10208	29152.84143	25282.27495	25767.74428	24094.06582	1113248.335	1028871.488	976778.8112	1410460.769	1086572.429
tyramine sulfate	5781689.62	5567817.517	8152478.791	2933689.245	8921033.03	191745.7304	8531707.035	2595206.91	11865982.52	5397103.558	3538259.496	2993875.722	6825617.718	2487336.427	7148390.817	1362064.291	8149564.187	3347655.717	12708209.7	7416940.668	9104536.753	8935789.985	5027655.855	2961429.528	6532981.77	2717250.943	7942621.318	2708652.48	6150578.657	2829332.581	239540.5269	218464.5899	260713.7688	662922.4168	722555.19	455891.8075	691702.4871	567204.4308	1506746.445	414705.3548	26853.18806	38392.23322	47994.10908	31604.02465	42342.61526	2035470.002	1604218.503	3248740.612	2932589.446	3525759.308
Indole-3-carboxilic acid-O-sulphate	1987393.952	1391102.585	1527984.593	494842.1313	2711368.223	688784.2317	1558443.443	352663.3658	960220.321	419784.9174	1065260.864	679654.0496	1983409.915	818557.9639	1491913.982	258868.36	2721989.262	759404.3296	1552141.065	1032277.164	1346241.222	762298.9885	1463187.931	329911.2458	1587655.232	580819.7533	789314.997	488102.1022	1762210.43	751387.5841	1201896.804	1091449.9	3884936.221	2238349.756	5296677.355	1593509.581	10516236.27	4215856.637	5259986.836	2417819.964	19236.69272	19107.45165	18417.35242	19224.14684	19759.2848	345619.2316	376335.3271	370939.1259	398990.0273	308275.1692
3-oxopalmitic acid	4913113.668	4181455.038	6629981.569	2670928.985	7337960.378	4296275.841	6489684.079	2311212.235	7663995.829	2898639.86	2076793.607	1637057.213	1804191.515	975161.0711	1888456.105	747488.9617	2519218.128	840090.8314	2327538.245	1423688.843	5714232.208	3469982.529	8844738.817	4279142.226	7827214.602	2487887.743	6485811.264	2705468.593	7239048.598	4696190.981	1676118.773	1432281.126	1660158.783	983625.1711	1630669.223	842913.1336	4520524.592	1961524.192	1624487.588	1050073.091	2112283.415	2915136.332	2256571.092	2735185.582	2699377.699	1609465.396	2407002.533	3631251.599	1785165.509	2214451.296
(±)9-HpODE	2161860.351	1596190.54	1775940.941	924276.7307	2182843.405	725968.1267	5339960.384	1446967.33	1309345.743	784659.0534	521225.9367	408626.907	4190781.91	1551002.906	2037172.942	541651.0779	4372349.201	1572753.646	872979.4656	554089.1928	2275201.867	1526514.675	2364376.838	1007540.176	1749676.092	618180.9335	816571.4394	411020.467	1402253.057	669381.12	994986.0214	937480.7723	174875.0778	88621.72775	3078377.852	1485435.087	10379858.3	4398592.422	736574.9563	373631.8932	102155.7649	113302.9426	128218.2213	111843.1712	111521.3447	803348.308	915913.1646	1022298.661	895552.7423	811716.8319
licodione	358977.3168	318199.7836	879255.4515	533814.9485	530395.5853	281833.695	3601340.992	1868356.913	538027.5775	306830.6178	343811.6872	261914.9595	8940715.344	8007340.921	8077532.748	3672976.544	3246448.003	1702021.23	328916.6891	155983.939	642705.6626	531572.2505	1362655.085	633932.3596	509162.6057	177766.2247	478367.4303	317309.7508	197276.897	144292.9204	358076.8339	341857.8518	512894.2214	336428.0212	1978269.003	984293.4669	1173869.142	571064.3957	2900562.292	2242236.613	60598.81851	86308.62834	67917.4869	75789.26149	83853.08282	477114.5843	481079.7745	488548.4219	414011.8604	493563.7743
RG1300000	5305916.278	3538690.231	6603204.166	2917769.032	5743484.158	846303.2799	5205499.705	1249322.884	6863633.38	1986202.753	2237704.262	975913.6398	4287558.93	1623145.579	3487413.222	436555.5786	3774658.202	1599913.239	2398154.193	1702343.083	4303449.03	3971699.491	8688426.659	2672715.192	5960101.537	2159422.59	5645503.856	2485376.487	4035680.148	1915204.048	2725817.696	2109897.931	1998366.322	1099409.909	2089891.212	699853.1608	7187457.832	2671435.336	1638411.756	671561.8447	2595413.787	1258587.37	1934760.4	1766047.412	2072806.617	2677328.091	2578884.937	2594921.704	3032549.995	2735069.023
NP-021797	1126527.291	902760.1106	1624838.788	750737.583	4349048.502	1864013.366	2096179.743	775368.4953	4045338.541	2623992.787	556425.4078	607070.4725	1093581.489	515239.0973	1082284.233	383113.8934	1101636.639	480516.281	510090.5851	345598.2502	1575619.534	1075192.144	3098619.288	1220823.213	3436067.925	1756733.687	5362388.339	3828729.546	2687474.133	1676732.614	312631.0031	411044.2276	661272.1491	548101.4484	769155.2857	269380.6755	7380734.822	4862362.516	2014025.232	1520078.874	523507.0718	741604.225	579210.4465	656103.3357	732014.9093	1016531.823	910443.8731	1082815.055	1069824.905	1238347.135
13(S)-HOTrE	287428.4405	214936.3054	790518.9037	217495.8884	695802.8012	48436.76231	1547311.482	386230.0305	599823.7287	169884.4157	85276.28859	59387.23841	953461.9417	444814.2283	463065.1468	76615.94458	973524.619	421104.6887	467531.0293	326731.3776	399211.2634	242027.9285	815757.9939	182180.2855	294679.9407	44133.30688	158534.7937	111807.7586	736614.8662	235039.5748	855790.5023	543688.9848	132554.3676	84232.03632	1402960.912	227334.2327	7663895.253	3182752.02	907152.4151	223315.0932	16392.08658	39007.40972	17692.06435	28084.68037	26827.91226	296167.1859	357780.7964	305979.5177	109790.0839	296898.2587
Gly-His	135060.5138	114368.1734	432611.5922	202388.8972	444656.135	203532.7168	511417.2912	196151.4726	669182.4651	316373.0696	346584.1696	269124.4568	3618743.547	3145239.465	480558.9005	131357.2325	2928949.594	852014.6375	1507423.401	782592.8979	392748.7729	212438.0485	588236.5869	264441.7601	495464.0041	196803.2653	1347605.024	908840.8654	524095.8016	383455.6784	5047847.043	3893020.904	5661961.496	4317062.673	2364078.487	985103.8799	4484967.643	1694193.671	2531743.495	2126242.147	19816.17229	20297.67913	18773.19527	20682.19654	20722.94981	79226.20448	91629.60927	91932.91031	88001.84642	79949.48232
16-Hydroxyhexadecanoic acid	3045356.361	2500784.927	4014078.124	2238985.434	3954625.938	1439747.892	3409025.541	1382427.485	3540821.303	2318672.377	1146686.004	1047600.137	1001536.839	534833.421	1111883.865	315426.9671	1319199.028	603101.8678	1303429.613	881761.3057	2940639.692	2235420.828	4213584.574	1919299.14	4120402.116	1801262.675	3642720.107	2266950.078	3783637.786	2324377.429	1059589.069	1022928.941	1004252.685	708920.0697	1027390.415	407140.3679	2930035.954	1434709.52	881291.9872	556182.8627	1267013.349	1673314.856	1365699.53	1451941.25	1643878.766	1693156.429	1617236.713	1682386.48	1762296.588	1791469.906
his-asp	239420.6734	248947.0964	226658.5435	175852.9816	130358.1028	3946.079292	304982.2094	4023.611765	277086.1526	254205.991	215401.6949	4246.002722	147923.6031	129611.5887	199308.2527	138768.8839	134508.4201	4162.07721	113939.9238	6174.390727	496124.2636	397349.3233	142444.2532	95371.80753	339600.8428	262010.4459	219828.5881	228242.0288	161529.8988	143871.2893	6400.27716	5646.478026	5948.548296	5245.410655	198596.3687	6178.842172	248605.2171	7284.921371	276052.3594	9682.944262	3227.222918	4499.692062	3118.601163	3929.586952	4059.844925	1024110.884	994452.3073	963275.6199	929991.0588	1045167.226
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	FISh.Coverage	Calc..MW	RT.[min]	inChIKey	mzCloudId	ChemSpider	HMDb	KEGG	PubChem
4-Acetamidobenzoic acid	18.18	179.05742	3.128	QCXJEYYXVJIFCE-UHFFFAOYSA-N	1744	18177			19266
Ethylmalonic acid	29.51	132.04113	6.092	UKFXDFUAPNAMPJ-UHFFFAOYSA-N	1188	11263	HMDB00622		11756
p-Cresylsulfate	20.45	188.01354	1.359
Mesaconic acid	12.5	130.02584	4.389	HNEGQIOMVPPMNR-NSCUHMNNSA-N	1535	10289044	HMDB00749	C01732	638129
4-Hydroxy-2-oxoheptanedioic acid	66.67	190.047	4.404
paracetamol sulfate	10.71	231.01957	2.311
Phenylacetylglycine	30	193.07318	3.022	UTYVDVLMYQPLQB-UHFFFAOYSA-N	540	61452	HMDB00821	C05598	68144
Hexose	56.67	180.06279	4.106
4-phenolsulfonic acid	40	173.9978	1.373	FEPBITJSIHRMRT-UHFFFAOYSA-N	550	4601		C12849	4765
Methylmalonic acid	32.35	118.02542	10.023	ZIYVHBGGAOATLY-UHFFFAOYSA-N	1339	473	HMDB00202	C02170	487
5-Hydantoinpropionic acid	18.75	172.04751	5.618
Stearic acid	25	284.27161	1.511	QIQXTHQIDYTFRH-UHFFFAOYSA-N	919	5091			5281
Isobutyric acid	14.29	88.05113	6.198	KQNPFQTWMSNSAP-UHFFFAOYSA-N	2753	6341	HMDB01873	C02632	6590
9-Oxononanoic acid	45.65	172.10907	2.304
2-Oxoglutaric acid	39.13	146.02045	9.232	KPGXRSRHYNQIFN-UHFFFAOYSA-N	305	50	HMDB00208	C00026	51
Itaconic acid	30.77	130.02544	10.072	LVHBHZANLOWSRM-UHFFFAOYSA-N	1306	789	HMDB02092	C00490	811
N-(4-Hydroxybutanoyl)glycine	40.63	161.06786	5.244
Sulfosalicylic Acid	23.6	217.98811	5.2	YCPXWRQRBFJBPZ-UHFFFAOYSA-N	265	7046	HMDB11725		7322
3-Phenyllactic acid	27.66	166.06204	2.501	VOXXWSYKYCBWHO-UHFFFAOYSA-N	311	3715	HMDB00563	C05607	3848
2-(Acetylamino)hexanoic acid	21.82	173.10436	2.954	JDMCEGLQFSOMQH-UHFFFAOYSA-N	3771	270648			306142
4-Toluic acid	21.88	136.05132	2.287	LPNBBFKOUUSUDB-UHFFFAOYSA-N	1497	7190	HMDB29635	C01454	7470
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid	17.02	244.00398	4.308
ureidoacrylic acid	10.23	130.03661	2.335
3-Hydroxyvaleric acid	24.24	118.06183	3.502	REKYPYSUBKSCAT-UHFFFAOYSA-N	203	96952	HMDB00531		107802
N-Acetyl-DL-norvaline	46	159.08857	5.384	BSYFPUSAWVWWDG-UHFFFAOYSA-N	1373	270612			306106
Uracil	10.53	112.02604	2.336	ISAKRJDGNUQOIC-UHFFFAOYSA-N	2531	1141	HMDB00300	C00106	1174
N-[(2S)-2-Hydroxypropanoyl]glycine	42.86	147.05208	5.978
Sucrose	67.74	342.11619	7.141	CZMRCDWAGMRECN-UGDNZRGBSA-N	1469	5768	HMDB00258	C00089	5988
Benzoic acid	25	122.03558	2.413	WPYMKLBDIGXBTP-UHFFFAOYSA-N	332	238	HMDB01870	C00180	243
L-Alanyl-L-glutamine	16.67	217.10574	2.456
Methylsuccinic acid	33.33	132.04113	9.189	WXUAQHNMJWJLTG-UHFFFAOYSA-N	1337	9922	HMDB01844		10349
3-Hydroxyheptanoic acid	39.53	146.09326	2.432
DL-Mevalonic acid	56.76	148.07255	4.555	KJTLQQUUPVSXIM-UHFFFAOYSA-N	1338	436	HMDB00227		449
2-(acetylamino)-4-(methylthio)butanoic acid	41.67	191.06098	3.208
Cyclohexanecarboxylic acid	10	128.08256	2.278	NZNMSOFKMUBTKW-UHFFFAOYSA-N	2728	7135	HMDB31342	C09822	7413
Ferulic acid 4-sulfate	30.3	274.01491	4.498
CAPSO	26.67	237.10324	1.862	INEWUCPYEUEQTN-UHFFFAOYSA-N	2628	2015277			2733480
QV1MVO1R	11.76	209.06836	3.831
D-PANTOTHENIC ACID	33.33	219.11029	5.186	GHOKWGTUZJEAQD-ZETCQYMHSA-N	536	6361	HMDB00210	C00864	6613
N-Acetylnorvaline	33.09	159.08853	3.506	BSYFPUSAWVWWDG-UHFFFAOYSA-N	1373	270612			306106
4-Oxoproline	18.18	129.04148	5.934	HFXAFXVXPMUQCQ-UHFFFAOYSA-N	1268	366185		C01877	413589
L-(+)-Tartaric acid	61.54	150.01544	14.899	FEWJPZIEWOKRBE-JCYAYHJZSA-N	1245	392277	HMDB00956		444305
9(Z),11(E)-Conjugated linoleic acid	20	280.2403	1.528	JBYXPOFIGCOSSB-GOJKSUSPSA-N	6905	4444245	HMDB03797	C04056	5280644
6-Hydroxycaproic acid	45.24	132.07757	4.399	IWHLYPDWHHPVAA-UHFFFAOYSA-N	1203	13835	HMDB12843	C06103	14490
Acamprosate	19.61	181.04014	2.54	AFCGFAGUEYAMAO-UHFFFAOYSA-N	986	64300	HMDB14797		71158
Fumaric acid	15	116.00973	2.534	VZCYOOQTPOCHFL-OWOJBTEDSA-N	1274	10197150	HMDB00134		444972
Salicylic acid	14.71	138.03063	3.345	YGSDEFSMJLZEOE-UHFFFAOYSA-N	643	331	HMDB01895	C00805	338
Nicotinuric acid	9.52	180.05276	2.903	ZBSGKPYXQINNGF-UHFFFAOYSA-N	520	61774	HMDB03269	C05380	68499
N-(1H-Pyrrol-2-ylcarbonyl)glycine	19.23	168.05264	3.975
Mevalonic acid	54.72	148.07255	3.968	KJTLQQUUPVSXIM-UHFFFAOYSA-N	1338	436	HMDB00227		449
Levulinic acid	33.33	116.04616	3.836	JOOXCMJARBKPKM-UHFFFAOYSA-N	6566	11091	HMDB00720		11579
2-Hydroxyhippuric acid	35.29	195.05245	4.008	ONJSZLXSECQROL-UHFFFAOYSA-N	529	9835	HMDB00840	C07588	10253
Succinic acid	31.25	118.02552	1.84	KDYFGRWQOYBRFD-UHFFFAOYSA-N	1395	1078	HMDB00254	C00042	1110
Oleic acid	23.53	282.25602	1.526	ZQPPMHVWECSIRJ-KTKRTIGZSA-N	10	393217	HMDB00207	C00712	965
7-Oxoheptanoic acid	47.06	144.07776	2.901
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate	11.11	204.09908	2.931
Dodecyl sulfate	25	266.15524	1.298	MOTZDAYCYVMXPC-UHFFFAOYSA-N	1348	8448		C08031	8778
Anthranilic acid	12.5	137.04659	2.486	RWZYAGGXGHYGMB-UHFFFAOYSA-N	113	222	HMDB01123	C00108	227
2-Keto-glutaramic acid	18.92	145.03647	4.966
Erythritol	40	122.05698	3.037
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose	28.92	162.08828	3.687
Pimelic acid	38.46	160.07259	10.021	WLJVNTCWHIRURA-UHFFFAOYSA-N	1257	376	HMDB00857	C02656	385
3-Phenoxypropionic acid	19.51	166.06201	2.823	BUSOTUQRURCMCM-UHFFFAOYSA-N	218	73626	HMDB02229		81596
3-Methoxy-4-hydroxyphenylethyleneglycol sulfate	41.67	264.03024	2.309	WUFPNASKMLJSND-UHFFFAOYSA-N	1686	4039	HMDB00559		4183
4-Dodecylbenzenesulfonic acid	23.53	326.19167	1.325	KWXICGTUELOLSQ-UHFFFAOYSA-N	1484	8172	HMDB59915		8485
alpha-Ketoglutaric acid	35.29	146.02044	5.156	KPGXRSRHYNQIFN-UHFFFAOYSA-N	305	50	HMDB00208	C00026	51
D-Glucono-delta-lactone	38.1	178.04692	1.827	PHOQVHQSTUBQQK-SQOUGZDYSA-N	368	6760	HMDB00150	C00198	7027
Pipecolic acid	16	129.07785	5.781	HXEACLLIILLPRG-UHFFFAOYSA-N	548	826			849
1-Methyl-3,6-(1H,2H)-pyridazinedione	20	126.04175	1.816	UAECOHJYXUJDOF-UHFFFAOYSA-N	2558	85864			95157
Xylenesulfonate	29.41	186.03433	1.777	WYCOJIVDCGJKDB-UHFFFAOYSA-N	2848	14073			14756
guaiacol sulfate	23.53	204.00865	1.316
Suberic acid	46.81	174.08841	6.16	TYFQFVWCELRYAO-UHFFFAOYSA-N	1393	10025	HMDB00893	C08278	10457
Vitamin C	26.67	176.03098	2.161	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	325	10189562	HMDB00044
Citraconic acid	20	130.02546	2.919	HNEGQIOMVPPMNR-IHWYPQMZSA-N	351	553689	HMDB00634	C01732	643798
Pyruvic acid	15.38	88.0147	2.783	LCTONWCANYUPML-UHFFFAOYSA-N	1264	1031	HMDB00243	C00022	1060
Crotonic acid	25	86.0354	10.061	LDHQCZJRKDOVOX-NSCUHMNNSA-N	2732	552744	HMDB10720	C01771	637090
Acetanilide	10	135.0673	3.051	FZERHIULMFGESH-UHFFFAOYSA-N	637	880	HMDB01250	C02558	904
D-(+)-Arabitol	44.44	152.06752	3.976	HEBKCHPVOIAQTA-QWWZWVQMSA-N	1526	84971	HMDB00568	C01904	94154
N-[(3E)-3-Heptenoyl]glycine	17.86	185.10449	2.505
Gentisic acid	28.57	154.02561	1.359	WXTMDXOMEHJXQO-UHFFFAOYSA-N	110	3350	HMDB00152	C00628	3469
octenedioic acid	14.71	172.07272	2.274
Hexitol	57.45	182.07823	5.234
Pyrogallol-2-O-sulphate	13.16	205.98794	1.302
Aceglutamide	61.54	188.079	6.587	KSMRODHGGIIXDV-YFKPBYRVSA-N	496	158492			182230
Azelaic acid	34.62	188.10413	8.661	BDJRBEYXGGNYIS-UHFFFAOYSA-N	331	2179	HMDB00784	C08261	2266
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid	14.63	262.09537	3.896
6-Oxohexanoic acid	36.92	130.0618	2.429
10-HDA	17.42	186.12491	2.434	QHBZHVUGQROELI-SOFGYWHQSA-N	6701	4472163			5312738
2-Oxobutyric acid	27.27	102.03047	9.207	TYEYBOSBBBHJIV-UHFFFAOYSA-N	180	57	HMDB06544	C00109	58
3-Oxooctanoic acid	37.5	158.09332	2.056
cis-4-Decenedioic acid	23.61	200.10422	2.39
Orotic acid	13.64	156.01619	3.183	PXQPEWDEAKTCGB-UHFFFAOYSA-N	532	942	HMDB00226	C00295	967
Arachidonic acid	25	304.24032	1.455	YZXBAPSDXZZRGB-DOFZRALJSA-N	2742	392692	HMDB01043	C00219	444899
D-glucosone	48.78	178.04693	2.289
DL-Phenylalanine	28.33	165.07809	4.103
3-Methylazelaic acid	46.67	202.11989	2.592
2-Deoxypentose	61.54	134.05677	2.1
4-(2-Hydroxyethyl)phenyl hydrogen sulfate	21.43	218.02442	1.287
5-Aminovaleric acid	25	117.07781	9.375	JJMDCOVWQOJGCB-UHFFFAOYSA-N	251	135	HMDB03355	C00431	138
CEGABA	11.11	175.0836	3.836
2-Naphthalenesulfonic acid	23.08	208.01893	1.732	KVBGVZZKJNLNJU-UHFFFAOYSA-N	979	8113		C16202	8420
5-Nitrilonorvaline	16.67	128.05744	5.581
4-hydroxyphenylglyoxylate	9.59	166.02566	2.61
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid	19.05	247.9989	4.213
2-Deoxypentitol	27.03	136.07273	2.546
Methyl O-sulfo-L-tyrosinate	23.81	275.04637	1.579
4-(hydroxymethyl)benzoic acid	10.53	152.04636	1.94
4-Methylphenol	33.33	108.05615	1.356	IWDCLRJOBJJRNH-UHFFFAOYSA-N	3199	13839082	HMDB01858	C01468	2879
3-Methylsalicylic acid	38.89	152.04638	4.571	WHSXTWFYRGOBGO-UHFFFAOYSA-N	216	6482	HMDB02390	C14088	6738
Agrocybin	16.67	147.03098	1.407
3-Butene-1,2,3-tricarboxylic acid	33.33	188.03133	10.312	WOZHZOLFFPSEAM-UHFFFAOYSA-N	8545	514949			592363
Nicotinic acid	16.67	123.03087	3.85	PVNIIMVLHYAWGP-UHFFFAOYSA-N	519	913	HMDB01488	C00253	938
Urocanic acid	16	138.04181	6.571	LOIYMIARKYCTBW-OWOJBTEDSA-N	770	643824	HMDB00301	C00785	736715
10-oxo-8-decenoic acid	19.35	184.1092	2.417
3-Deoxy-D-glycero-D-galacto-2-nonulosonic Acid	18.42	268.08089	3.069
5-Hydroxyvalproic acid	25	160.10899	2.422
ACETOPYRUVIC ACID	17.53	130.02518	1.878
1-nonanoic acid	23.26	158.1297	2.568	FBUKVWPVBMHYJY-UHFFFAOYSA-N	2893	7866	HMDB00847	C01601	8158
3-Hydroxynonanoic acid	38.64	174.1247	2.445
Myristyl sulfate	37.5	294.18671	1.282	URLJMZWTXZTZRR-UHFFFAOYSA-N	3131	5058	HMDB14607		5248
4-Indolecarbaldehyde	16.67	145.05171	1.398	JFDDFGLNZWNJTK-UHFFFAOYSA-N	1723	295698			333703
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohexanediol	16.36	204.1355	2.616
3,4-Dihydroxyphenylglycol O-sulfate	26.92	250.01459	1.841
trans-caffeic acid	10.45	180.04138	2.329	QAIPRVGONGVQAS-DUXPYHPUSA-N	337	600426	HMDB01964	C01197	689043
Pyridoxine	14.04	169.07307	2.337	LXNHXLLTXMVWPM-UHFFFAOYSA-N	570	1025	HMDB00239	C00314	1054
8-Amino-7-oxononanoic acid	19.32	187.12016	2.413
2H-1,4-Benzoxazin-3(4H)-one	10.81	149.04668	1.676
8-Hydroxyoctanoic acid	26.21	160.10897	2.834
2-Acetyl-5-hydroxyphenyl hydrogen sulfate	22.64	232.00387	5.174
3,4-Dihydroxyphenylacetic acid	23.08	168.04137	2.516	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	186	532	HMDB01336	C01161	547
13,14-Dihydro-15-keto Prostaglandin J2	12	316.20397	1.807
4-ethylphenylsulfonic acid	20.34	202.02932	1.324
3-Isopropenylpentanedioic acid	45.45	172.07273	9.219
4-ACETAMIDOBUTYRIC ACID	28.13	145.07283	4.186	UZTFMUBKZQVKLK-UHFFFAOYSA-N	222	17180	HMDB03681	C02946	18189
3-Methylglutaric acid	30.3	146.0569	9.824	XJMMNTGIMDZPMU-UHFFFAOYSA-N	211	11781	HMDB00752		12284
(3,4-Dihydroxyphenyl)(hydroxy)acetonitrile	10	165.04168	1.968
Isovalerylglutamic acid	62.96	231.11034	8.16
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate	17.02	234.0195	1.28
Paracetamol	13.04	151.06232	1.623	RZVAJINKPMORJF-UHFFFAOYSA-N	291	1906			1983
Adipic acid	44.44	146.05689	10.39	WNLRTRBMVRJNCN-UHFFFAOYSA-N	642	191	HMDB00448	C06104	196
D-Xylonolactone	31.25	148.03621	2.131
(2S)-2,3-Dihydroxypropyl pentadecanoate	16	316.26139	1.477
Hexanoylglycine	14.29	173.10437	2.525	UPCKIPHSXMXJOX-UHFFFAOYSA-N	1299	89859	HMDB00701		99463
4-Sulfobenzoic acid	20.34	201.993	1.31
2-Methylbenzoic acid	45.45	136.05132	1.39	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	1351	8070	HMDB02340	C07215	8373
Myristic acid	13.83	228.20852	1.663	TUNFSRHWOTWDNC-UHFFFAOYSA-N	6728	10539			11005
Dodecanedioic acid	31.43	230.1515	2.473	TVIDDXQYHWJXFK-UHFFFAOYSA-N	1182	12213	HMDB00623	C02678	12736
6-Methylindole	16.67	131.07239	2.405	ONYNOPPOVKYGRS-UHFFFAOYSA-N	3342	121576			137928
Acetylhistamine	9.52	153.08924	2.327	XJWPISBUKWZALE-UHFFFAOYSA-N	316	62805	HMDB13253	C05135	69602
N-Undecanoylglycine	15.38	243.18323	1.288
3-Hydroxysebacic acid	51.06	218.11499	9.028
Acrylic acid	25	72.01977	2.559	NIXOWILDQLNWCW-UHFFFAOYSA-N	2696	6333	HMDB31647	C00511	6581
N-Phenylacetylglutamine	48.72	264.11107	3.533	JFLIEFSWGNOPJJ-JTQLQIEISA-N	541	83292	HMDB06344	C04148	92258
3-Hydroxybenzoic acid	15.38	138.03064	5.176	IJFXRHURBJZNAO-UHFFFAOYSA-N	226	7142	HMDB02466	C00587	7420
3-Methylsuberic acid	37.23	188.1042	2.38
Tauropine	14.81	197.03514	3.219
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	66.67	330.2407	2.257	DNWUYCUUEGGVPR-CLTKARDFSA-N	7727	23550999			24066906
Oxalosuccinic acid	38.46	190.01063	2.259
2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one	13.33	181.03674	1.931
(2Z)-2-Nonenoic acid	10	156.11409	1.817
Valyl-4-hydroxyproline	11.11	230.12639	5.551
6-Acetamido-2-oxohexanoic acid	15.79	187.08372	3.48
(±)13-HODE	25.93	296.23522	1.799
asn-val	21.95	231.12161	6.827
1-Thio-beta-D-glucopyranose	15.63	196.03992	1.806
2-Hydroxybenzyl alcohol	11.76	124.05125	2.519	CQRYARSYNCAZFO-UHFFFAOYSA-N	146	4962	HMDB59709	C02323	5146
Acetylarginine	47.62	216.12184	8.64	SNEIUMQYRCDYCH-UHFFFAOYSA-N	4035	92866			102807
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid	10.34	244.08793	1.782
Phenol	14.29	94.04012	1.372	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	3052	971	HMDB00228	C00146	996
9-Hydroxy-10-undecenoic acid	40	200.14068	1.937
2-deoxy-2-fluoro-?-D-galactose	21.57	182.06017	2.086
1-(3-Furyl)-1,4-pentanediol	17.24	170.09344	2.353
10-oxocapric acid	33.33	186.12498	1.943
N-8-Nonenoylglycine	12.5	213.13589	2.512
2,2-Bis(hydroxymethyl)propionic acid	37.5	134.05681	6.683	PTBDIHRZYDMNKB-UHFFFAOYSA-N	3259	70865			78501
alpha-ketoadipic acid	22.95	160.03615	2.302
6-Deoxy-3-O-methyl-beta-D-galactopyranose	54.29	178.08336	6.562
tyramine sulfate	22.22	217.04048	2.201
Indole-3-carboxilic acid-O-sulphate	10.53	241.00435	1.842
3-oxopalmitic acid	34.38	270.21959	1.807
(±)9-HpODE	31.11	312.23036	1.839
licodione	20.69	272.06859	1.398
RG1300000	14.29	298.25101	1.791
NP-021797	20.59	214.15639	1.85
13(S)-HOTrE	20.37	294.21983	1.792	KLLGGGQNRTVBSU-FQSPHKRJSA-N	9864	17220755			16061072
Gly-His	14.29	212.09047	2.091
16-Hydroxyhexadecanoic acid	33.33	272.23531	1.826	UGAGPNKCDRTDHP-UHFFFAOYSA-N	2551	10034		C18218	10466
his-asp	13.33	270.09526	6.639
METABOLITES_END
#END