#METABOLOMICS WORKBENCH bhoffmann18_20230626_900004 DATATRACK_ID:4119 STUDY_ID:ST002761 ANALYSIS_ID:AN004488 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 C18 negative polarity runs in
CH:CHROMATOGRAPHY_SUMMARY        	this study.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Agilent InfinityLab Poroshell 120 HILIC-Z (2.1 x 50 mm; 2.7 micron; #689775-924)
CH:SOLVENT_A                     	100% water, 0.2% acetic acid
CH:SOLVENT_B                     	100% acetonitrile, 0.2% acetic acid
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                   	C18 negative urine data: The tandem mass spectrometry RAW data files (consisting
MS:MS_COMMENTS                   	of MS1 and MS2 spectra collected) were analyzed using Thermo Compound Discoverer
MS:MS_COMMENTS                   	(v3.2.0.421). The MS1 and MS2 data was searched against the Thermo mzCloud
MS:MS_COMMENTS                   	database, ChemSpider database, Metabolika Pathways, and mzLogic predicted
MS:MS_COMMENTS                   	composition in the Compound Discoverer workflow.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Area
MS_METABOLITE_DATA_START
Samples	20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg	20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep	20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg	20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep	20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg	20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep	20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg	20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep	20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg	20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep	20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg	20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep	20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg	20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep	20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg	20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep	20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg	20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep	20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg	20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep	20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg	20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep	20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg	20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep	20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg	20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep	20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg	20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep	20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg	20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep	20211015_Cowley3_Urine_1_81-463-LS-U_C18neg	20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep	20211015_Cowley3_Urine_8_33-417-LS-U_C18neg	20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep	20211015_Cowley3_Urine_13_57-429-LS-U_C18neg	20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep	20211015_Cowley3_Urine_19_45-421-LS-U_C18neg	20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep	20211015_Cowley3_Urine_20_69-434-LS-U_C18neg	20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep	20211015_Blank_Cowley3_Urine_C18neg_1	20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609	20211015_Blank_Cowley3_Urine_C18neg_2	20211015_Blank_Cowley3_Urine_C18neg_3	20211015_Blank_Cowley3_Urine_C18neg_4	20211015_Cowley3_QC-UrinePool_C18neg_10uL_1	20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821	20211015_Cowley3_QC-UrinePool_C18neg_10uL_2	20211015_Cowley3_QC-UrinePool_C18neg_10uL_3	20211015_Cowley3_QC-UrinePool_C18neg_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:Urine Pool | Source:Urine Pool | CF:Urine	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Treatment:Urine Pool | Source:Urine Pool | CF:Urine
p-Cresylsulfate	3121042635	2280291940	7424566860	6280627824	3466585739	2829678018	3139652814	2972568350	1716792137	1683005510	2411680913	2366596024	2035744079	1624986021	5098208410	4711506466	2307787122	2239238958	9318981934	8943161967	3691421810	2905820562	2081706063	2152820230	7195221876	6985637138	7070947802	6380038592	10737586099	8398473858	37454567673	32801110921	72858796157	69754543085	27625195681	22834072979	57214512415	51603024566	27971939187	26122711233	198178.3972	317232.2946	198863.971	462302.8722	350573.967	5774670790	5592758633	5797609419	5371887834	6161625401
3-Indoxyl sulphate	24983429837	23913576052	12918071252	12813996800	12882628690	11740538950	22926584498	14953795461	5767719196	5817214625	15636344595	14851741769	13316318870	10555709652	9943599783	8520413204	17470576383	12468386344	14951668775	13578030877	14265785443	11860328284	7601966050	7772028911	26214632025	27222044723	23039509270	22573806252	17338762722	20027249718	49937168651	40164199759	37744042304	40219719276	30660085991	31788002760	35091909535	3227050825	29473010197	19130288965	337150.1101	206712.8404	362918.6119	217308.2756	314387.402	12501572375	12799651146	13393638231	12665373243	12798008304
Phenylacetylglycine	8809015309	7225882705	7234912992	6301035512	5391051185	4481948586	7558883918	6970391868	3679476977	3655585694	8770539725	8209561713	3271101493	2700181948	8711765184	7759868078	4724095383	4429874808	6999101083	6832340726	6811097552	5895053082	4627084675	4697912092	6076687845	6050520856	8370061125	8051539926	8264202366	7166474535	26080252633	24521541611	30688219054	30346702454	21254482652	19910600379	29019668105	26475247779	26060717376	24665092734	192831.9276	1077423.581	651779.8094	1444370.101	1240816.259	6708868542	6738711167	6698878206	6794252628	6639712849
Citric acid	852799163.8	1097313883	743373965.2	1142966558	630644044.5	1077396137	1350248792	1227226830	1008590220	995069758.2	893486668.2	924716826	1014988735	1219768902	1272735224	1168990198	805360953.4	827621825.8	1172614075	1023071161	1243820892	1145544237	1166376064	1226911288	870413726.4	1385083613	561304762.3	692841339.3	608419198.4	886163684.2	2550630034	2170389926	9592682324	10255756264	15482939062	17838053039	16895812974	27556482581	4223444674	11555883413	186485.4452	785004.4482	632110.0726	798552.8144	394740.092	1715929282	1760234949	1868142234	2110792490	1783837887
4-Acetamidobenzoic acid	6713384049	6778950855	6062168203	5700107388	8221815158	7913166993	3902693848	3728103675	4722881600	4654325298	4876913859	4679195797	9255764484	7805185229	6810464556	6217106612	4171051580	4145388264	5997048145	5959311683	4711891236	4079229303	5924557395	5884251893	11061875617	10760896265	8564363435	8313967965	8533669993	7889381871	7893579316	7508322828	15248641733	14406125477	16881825170	15393828157	17396398229	15790002581	12929384942	12668750722	175562.3032	4009608.886	273836.3207	916550.1857	789173.9078	6313113067	6216983346	6194686989	6189965055	6386006438
MFCD08277028	501439624.8	421756412.2	4068994334	3593382023	310200522.7	268235914	2050570508	1926169375	1172707039	1151782896	2569045882	2314573247	199432708.2	164279673.2	3500433481	3016130020	288039351.7	264384502.3	4367397604	4273729658	2787158664	2278599571	631107197.6	656838194.7	1148269437	1108639548	2610426491	2531887582	4685953987	4105306487	13569459600	12885313815	16042028282	14835474638	6931553913	6490317366	14545560175	13554474154	9248035442	9036216787	232013.9645	458383.4662	240114.9091	656667.871	451161.309	2808308697	2782620733	2764135788	2800310983	2815470155
a,a-Trehalose	8367553446	7509479076	6691610993	6761528826	8270725989	7880695456	6923543240	6891028855	7152743233	7116911936	6312139894	6219598539	7753704068	7305105738	5211206411	5499609825	7796322838	7672725898	6841202913	7551251189	7143967460	6475136358	7088535730	6771094074	4260782452	4561326877	10627906662	11633195412	9693680285	9168812304	3336474517	3390139321	5384847890	5398114901	7360140810	7030727626	4591038827	4432622213	3819815079	4187306502	1710824.1	21344785.01	11944301.62	37573454.99	29862318.65	5302778961	5288815498	5232807217	5198681495	5254639745
4-Phenolsulfonic acid	9416982484	371259118.7	39498858.39	1280167352	6561182730	3249127496	241800533.5	58505853.1	960089953.9	1046498724	309824356	11343624099	284489058.1	4717701805	793142309.5	719472985.1	4012070056	5939654948	870384.1368	16290781.83	790663500.4	603652954.2	2749874938	4908732004	7554372180	7545313024	8528889150	7139605117	52450073.57	1014676031	37020209.07	14519955.97	41873663.02	114660301.8	58221474.83	32905233.24	162455357.9	114544055.1	4325487160	492595805.1	107457.4536	277451.4498	99809.35095	88089.41505	250119.2542	4220969072	4618016497	5763041619	5251842796	5308494218
D-Xylulosonic acid	3316640375	3242265809	2056292968	2406356941	2100676621	1905553730	1200254137	1214148814	1504642707	1489207135	1580254193	1536506431	1904868273	1654323099	2471268949	2891504050	2768586316	2362163212	1576749705	1729419410	1284043633	1236123359	1594858685	1524325653	2306379055	2051526580	2898081423	2827753095	2114090608	2640434745	3167547863	3077151204	4477978590	4041257345	2416454025	3121650710	5858256384	5831957890	7621805785	7666001279	162692.0665	279306.802	310678.3906	270177.4042	253371.7081	1838412156	1859620611	1863397234	1879050884	1820442167
Citraconic acid	2570771767	1919554444	2021526759	1773902914	2439676562	2208676834	1913185081	1729762068	1512237145	1439262164	1309890734	1273278293	1905681878	1423640637	1785750913	1569726467	2156351734	2195288641	1867612804	1939716721	1630030405	1361540455	1657211606	1638944752	2181644324	2172034953	2696069826	2653102915	2198741676	1904259253	4771875238	4572045570	6577771574	6517438339	6186675224	5825361286	7269110058	6548473821	6006594560	5939867975	614932.2416	2523297.623	1105665.309	1190902.528	2127799.021	1821114378	1854763003	1851879141	1843419791	1785725254
Ferulic acid 4-sulfate	1833764280	1337600691	1883693848	1769568607	933992292.6	798249418.7	1237431379	1126318061	949288735.2	983733412.6	1584547285	1475053606	1164402510	919988669.3	1547204747	1271007091	1749192980	1707729932	1075206428	1036290343	1110103388	890575936.1	1130321570	1196870953	1042296579	1059078279	1190427878	1161878810	1476032273	1297293284	3248078573	3684930445	1438038759	2333316408	2974653786	4643723306	1808664923	2821257881	5916829155	3722500089	93332.0727	91305.28412	94377.99827	90462.08137	89013.26764	907159483.1	915304609.5	901864162.6	903806310.5	884950429.6
CAPSO	1642549615	1277101990	1063727168	968936688.7	608892021.3	610501201.8	1173121838	1079021736	641503292.3	645225048.4	541926002	457068074.9	505299057.8	407503172	658218996.7	567332028.6	1448291110	1333001672	962422692.7	951122665.9	678157328.2	551062145.5	749469360.3	802736336.5	733035969.8	769064005.9	1103480980	1027890558	792179496.4	632183494.8	1675292966	1694610071	2546491535	2296210080	5658473079	4577833219	1648525192	1600832761	3592503561	3178746862	590974.6588	118752.197	664995.6122	663208.8144	608343.5914	551085424.4	555169762.4	584971594.9	559073855.9	577596220
Dodecyl sulfate	104458426.7	31115417.06	3270667309	2202140684	753303228.2	524450003.9	169580547.4	140089461.7	126454728.8	105655119.1	47134533.02	45798610.3	44191610.23	75425749.45	101819883.9	78144653.46	257124781.6	222460116.3	1171458605	920728999.8	100278111.5	82648152.88	137118882.1	132787754.8	57938963.61	109048608.9	1399228710	1189956493	192576451.9	144614568.9	22935466.48	24143621.96	28123242.51	49237048.84	2822183954	2064595913	82456118.39	76719530.71	76581732.16	63117357.09	195118924.2	132516748.3	146441091.8	61650963.58	160561147.9	308625548.6	348457336.7	418334183.3	376980284.5	355178470.4
[3-(Sulfooxy)phenyl]acetic acid	453458355.5	287205516.9	428115149.6	383464117.5	501975847.6	372265244.1	435432728.5	382770779.7	511893199.9	392277316.7	800589744.3	835891689	494941822.6	521342297.6	821251736.8	672177759.9	332631555.1	324884136.3	577004098.5	379595300.4	560229354	343911622.6	521889937	526697077.2	719279313.8	432506842.2	336904667.5	348047124.8	457611088.5	454574004.6	1511075840	2162327506	3099606058	2795775070	926446502.6	1952839512	883502461.9	854592054.3	568530780.3	518019449.1	69499.82642	61720.79328	71191.72257	65595.11761	66630.40295	347544866.8	294689711.4	577787648.7	283440302	696928894
Ethylmalonic acid	445593613.1	337388173.6	256185492	694029856.2	1162609446	362047237.4	199805361.9	180052711.4	64504428.94	471400676.4	817292583.7	839268359.2	223408348.3	553173408.4	158241137	80941292.31	209435551.2	164058513.4	226595343.1	181881020.9	186680753.8	665616865.5	186412258	194785257.4	270582485.6	901831176.4	387780250.1	379546106.9	435373537	370164116	1612168699	1655414991	2083921003	1272703530	2062571539	1478957756	2369552868	2902258046	2100601693	1394745355	3073282.406	12501325.16	4965192.368	142452.8062	143565.9977	198506212.5	207120421.9	194474145.9	189241038.9	177332638.5
D-PANTOTHENIC ACID	1007597170	809459649.4	996291882.4	880266997.5	1541030689	1226925154	586079687.2	526859807.5	578830613.5	610992777.6	803865883.2	773337987.1	1106756570	958883237.7	1079790568	944186150.3	748143688.9	726011507	828695700.8	751286167.1	701940860.7	530167952.8	435843370	442105526.7	1178582109	1155975175	706773736.7	643796747.9	1004758159	870257501.9	518701836.6	487502450	1596912089	1604929451	2123498687	1927260584	962185772.2	887816675.6	2496587828	2360494062	161823.4013	234026.6192	195740.614	194803.1848	195026.3397	560645957.8	563966987.9	595145004.9	566790291.6	591186236.4
4-(hydroxymethyl)benzoic acid	415248721.8	438896246.3	494534986.1	500424118.4	277846742.8	272914589.9	659417081	668787233.3	467508545.5	436201166.2	1496031867	1416229285	339088835.8	343608019.5	949786955.3	880728624.9	278023248.8	266439756.2	321114705.3	331227486	761889522.6	700968533.6	375767636.5	380502308.7	421850781.9	430126336.3	304436034.3	304424429.6	605597995.3	599422132	1441238724	1410146170	2116037642	1971897108	1788866480	1611589694	2717201664	2529298209	1297853449	1243663904	632223.5693	1431297.485	307495.3558	709990.0251	1121407.986	645291548.2	655660729.5	667415371.1	661691768.4	645350245.4
Azelaic acid	1119168926	910010611.2	1462822511	1348455572	803722164.8	684788180.8	1172782272	1041033991	708566560.3	699999914.6	1783264100	1724145055	420037657.6	350518202.4	1856976835	1651636913	1029643560	969754608.4	1208654772	1149675379	563607424.3	495920239.1	535144411.8	543051233.3	602040398.2	577065388	1810241283	1709817278	1050649816	885612141.7	1351723618	1340974324	2101250842	2043018507	2350402663	2131792585	1721735356	1537322904	1179418020	1104208327	16641321.92	14817262.34	16645557.44	15309232.19	14628744.04	565623078.3	567069135.2	554758015.5	574252763.3	551725004.2
5-Hydantoinpropionic acid	612428775.6	531334138.2	517827727.9	459517808.2	1610392238	1580309179	82236085.6	71318541.5	388745293.1	421705608.3	100620789.4	101786158.3	2138375927	2224859969	463261540.1	495088642.4	582629862.4	535985234.1	425464541	461303982.9	53126300.92	47126457.57	376564592	402610490.2	1596007137	1391342358	625629796.2	560638140.3	488643134.3	425492305.6	95951728.1	84533296.08	824727718.9	761879686.5	1188124588	985641810.9	902618260.7	852748658.4	625748901	707314103.3	1010233.689	1019534.339	1169799.855	1035493.534	1156306.461	328451496.7	340147395.6	326700909.1	311933362	302604829.9
N-Isovalerylglycine	619941519.2	522704413.5	554862482.2	494359513.4	511334501.6	427303216	324666472.1	300082258.3	263279980.3	247024061.7	212642314.1	208929943	389329223.8	321057024	325873488.2	292146777.6	465213832	456379546.6	460371426.9	439671848.2	354658725.4	291423790.2	413005568.2	415041870.6	607549287.4	589530838.8	653832989.5	589628852.1	616201907.2	557102090.5	1383965319	1303581499	1713620659	1636755584	1314690301	1111759795	2046853166	1843195037	1011918738	923158878.1	110486.8204	1198593.776	349367.8691	455867.4783	770185.6968	346172816.4	359249784.5	355860643.8	342077591	329172369.1
2-(Acetylamino)hexanoic acid	742189441.1	581028767.3	299982459.6	266661428.8	386980546.5	324974795.7	375359846.7	357949793.2	470834150.2	483804044.6	360731469.3	322750650.3	366412325.7	304093694.8	461685087.5	404143650.6	636096935.9	588764967.9	226021088.3	216092144.3	295631542.7	236341952.5	565615951.4	571560410.4	349872131.2	341732596.8	576640613.1	552629130.2	330495938	278080140.7	416632301.4	393552363.5	468462689.9	448405427.3	1798021432	1626435307	521257534.2	480389119.1	1376686765	1358516427	119446.9571	536986.6742	175902.6745	292118.0153	111718.3811	243338469	247430259.7	246689165.7	247845866.6	238480405.3
N-Acetylnorvaline	362860592.3	334187715	426795833.1	386706460.7	384705057.7	335241303.6	184341015.7	180350688.4	161281596.8	165747844.6	131184255.6	125496939.5	337233634.3	301365740.5	216457768	185817366.7	237115094	241172470.8	296095941.7	294351997.9	213326536.9	165053164.9	226931073	227019592.4	481632078.6	503921210.6	375135909.2	380762450.2	578855735.6	476376366.4	633292072.7	652454533.7	1402630521	1290025892	891163011.4	886481570.6	1694289497	1603016901	670645730.5	698742001.9	253963.7134	1150587.891	375945.1352	452792.8216	650346.1252	262217223.6	257541773.3	274396805.5	264531447.4	284800630.4
Nicotinuric acid	613848099.2	543623927.6	632289957.1	577618812.5	565477366.7	496556520.1	461423257.2	422722830.8	472129757.4	482013897.5	622678311.1	614671477.5	616644731.6	536012629	690012395	622709779.5	579156162.9	566175009.8	546918472.8	528055444.8	407434024	335818588.8	427593828	442233631.9	638655858.7	624757923.8	527991656.6	508690066.3	549833434.8	484842870.9	1082989715	1037191784	1293479730	1221635805	1723111696	1510495616	1306520667	1190478669	1373823778	1305938826	104415.8788	278482.2417	115525.1212	90946.74793	173069.8819	381065148.8	389157395.4	399359506	388189714.2	383561178.4
2-Oxoglutaric acid	815474458.9	609838262.2	535285666.8	263887457	495776690.3	509265303.6	345610794.7	320460240	16619586.32	489460049.1	462168522.4	3471051.968	462392681.5	373231180.9	776224140	379918886.2	697615117	577391481.4	412687302.8	245696473.3	279509905.7	243143373.7	439795776.2	469670779.5	331591276.8	457060380.6	738650358.7	798558147.7	670180585.5	5294245.2	657747645.2	474788326	44990513.52	568447675.7	624919385.6	528391374.4	385783035	1198105205	1961768640	1717227971	155290.6344	200640.4774	97988.29191	401495.245	332812.4766	725001554.3	760558415.8	657432689.2	639458456.7	619486014.2
Isovalerylglutamic acid	265921750.9	208604227.4	538358118	476227517.4	331536374.7	282663086.3	279616480.7	235941813	295779086.8	293143846.6	220043904.4	215408712.3	277617188.9	232190950.4	200002031.9	184867849.9	257498661.9	250172004.4	336457209.8	316126370.8	236581191.1	192058110.4	201188184	199272819.8	312762185.2	316912774.4	313965210	285501251.3	428162100.4	337115030.8	714628822	682030875.8	1069670164	779146393.4	1225038291	1442731556	1583754827	1696526016	801011435.2	763143591.6	103806.2626	144492.8991	107594.8292	106648.2234	119755.8947	200148796.9	214290674	200686710.9	195125791.1	172703504.4
THREONIC ACID, L-	377047974.5	269796658.3	398172313.1	420142980.7	406968736.5	441645397.7	562697656.2	481848813.5	387119498.4	309149060.5	660830321	715598221	328911627.1	498219078.2	608018261.4	513298802.5	250755336	252640793.3	237071826.2	371265144.5	518878319.4	624059454.1	279226254	370132037.3	398261869.7	465882818.7	330251102.9	307953911.5	324343526.5	197210139.9	1563975807	1585748410	1179127509	1128735750	877375862.9	915462949	1057788221	1075986877	1199426006	1391804375	677659.5089	1709691.99	1281498.263	2359969.046	1753445.976	727812301.6	760489161	666697592	465265494.1	596135421.6
Xylenesulfonate	319910677.1	194951515.5	85456009.21	74586220.42	42929112.09	30325200.74	30811245.88	24507636.05	112717657.3	117183218.2	22912531.59	21041908.49	30162985.95	24325405.41	107884327.8	87985257.8	175169893.8	159338340.3	28396946.94	28350893.1	30332408.91	24586872.51	46753371.81	45774729.68	60022568.42	59128260.62	245013390.7	221063706.3	68934797.84	57393648.8	63557207.76	58916811.14	363648337.4	403098192	1518273665	1414975258	605992298.7	581817460.9	176450353.2	156076424.5	98398.18472	94040.61474	116525.6839	99270.52887	90946.39626	83704935.48	86402721.26	88172128.76	86529446.77	82849496.85
Methylsuccinic acid	473484250	361919566.1	400565841.8	335662529.2	538072858.6	440814898.2	738160236.4	632613121.2	284258593.6	294031544.8	956544839.3	924075386.1	445715036	341169454.9	425040033.5	389267092.1	388866538.2	357658005.6	405027462.6	371346048.3	449078443.1	310833746.9	307251095.8	307775074.8	501811034	519980699.4	527196244.9	481229676.3	445505706.6	350641612.1	958045459.3	944163134	936418602.9	619391664.5	923074537.6	1285136960	1033862760	1414814521	1081101912	865694731.8	2615395.769	1771411.935	2740298.514	2689919.42	1982571.753	285896402.5	286697160.2	304969559.3	294897308.9	304512742.1
D-(-)-Erythrose	195601282	177132366.5	166523653.9	190862661.1	328510458	316378653.5	195990550.4	192080526.3	148490710.3	158795756.5	156101719.7	218821660.5	355517024.8	318051799.3	252357888	242594812.4	206545358.1	150139387.1	146021978.6	139808599.8	132735085.8	237698651.3	214239830.5	122055011.5	430808193.6	490709614.8	176535268	190795457.3	135091473	144736853.1	616815286	661856790	1481903547	990664680.3	805240687.9	567655393.4	645886473.2	492858882.9	518191901.3	528124210.7	195114441.8	2805171.439	162193419.3	140287321	2946194.247	281247383.9	266831347	269328008.9	303455923.5	303130343.5
N-[(2S)-2-Hydroxypropanoyl]methionine	813302115.6	665258054.6	634701505.4	569959339.5	527727687.2	449430180.8	674724584.7	616917910.7	327675094.9	321362831.5	338086517.4	320908392.3	422455376.6	333291921.2	376449911.2	320764398.7	869233094.3	860605356.4	665699296.4	683823094.3	456007263.6	359036498.1	467715772.8	484803426.3	413563521.1	415084025.6	711209627.1	658503889.3	606805340	519759311.7	1386390022	1150629039	389434515.8	278766877.1	376517248.9	363101927.8	441800780.4	440723570.1	76271063.39	14975001.19	195723.4137	2556368.959	271477.0672	1812823.086	241096.4944	343886957	346690180.9	347719300.1	247514764.4	343347175
N-Isobutyrylglycine	101649604.6	75332143.57	123844321.1	106555737.6	138748531.1	104691947.4	85174776.41	74230664.94	47225671.15	35756267.25	46255718.61	45350792.68	78171665.6	62330023.69	42678914.3	47545496.63	74674882.12	54647039.99	75286024.09	87050623.14	130110181	67420546.18	91208524.2	86237057.82	242900026.9	203345957.4	119612973.1	119743417.6	201864979.8	177207959.6	474088403.3	492683772.9	651842237.5	924577799.8	386951171.7	487009031.3	1085119586	1360594481	877871541.9	543725697.4	110114.8248	122052.8747	112562.3703	114987.7544	119950.589	166646245.3	150558938.7	96093682.36	102203767.6	130610382
L-Phenylalanine	504781766.3	359613995.6	648577737.5	596429234.5	409546390.4	314208041.4	455596622.4	421447185.3	510753593.2	485250735.6	383143248.7	368533247.5	632162774.7	533554615.5	347897899.2	299067945.3	507310062.5	465384857.8	460535797.8	484832666	496268273	377826529.4	455563390.4	489925504.2	304937255.1	279054648.3	411069368.6	377432783.1	461119407.5	392689982.7	535913403.2	510449278.4	723739299.9	714168053.7	1269804288	1068727521	965689245.5	702063098.5	521509778.3	504362910.7	130660.2738	126428.3715	206110.8634	281864.3294	320838.0766	376317008.5	368796485	391606270.5	381037334.7	406895413.5
2-(acetylamino)-4-(methylthio)butanoic acid	391082218.5	320192912.5	198309883	175776274.3	155409264.2	134549298.6	314015333.2	288581222.1	256111331.9	256995263.3	152036310.1	150457053.1	91554440.94	81298100.31	170951262	155171284.6	299475991.7	283285939.9	141339052.2	138153320.6	173869703.6	135715347.6	272282898.5	280525437.7	152472493.2	140050292.4	418522753	400001875.1	263658313.1	227302454.7	128985182.5	118346627.6	221904426.6	218661864.7	1255977124	1097153268	379425836.6	347553481.3	365147406.6	340640990.5	112593.4181	109225.6181	890585.6348	1276352.638	1363474.221	138641860.2	140392917.8	141984545.6	134270190.2	138454806.3
4-Methoxy-3-(sulfooxy)benzoic acid	215065371.9	162111825.2	279653343.1	277377985.8	378237804.3	314107458	375763690	328003661.4	236367688.5	227983055.7	346790434.1	163409562.7	386365438.3	173772069.8	289462503	265005929.5	223596526.3	180353360.5	246853462.2	182789716	176777653	311991076	232877497	303337297.5	465381698.4	439856483.1	370794118.5	177903127.7	234695705.2	244580408	1282483512	1203864916	49826563.95	46574542.45	37902257.94	39214634.38	36762719.89	46847357.68	15809108.38	30728194.48	93765.79416	211233.1246	94298.84464	213823.9679	93790.64165	242199800.4	216274228	191155932.3	123609914.6	239211671.6
3-Phenyllactic acid	124354180.9	105829077.8	143768800.6	125903168.7	700299814.4	502871599.7	76894840.87	66563909.22	41060598.67	44117742.1	68980139.88	60393297.65	506791546.1	414344376.4	99278302.75	86647089.96	92486580.64	95292329.22	481843451.8	477886516.6	61800741.14	50107823.2	46590085.84	49871289.62	646533264.4	624100680.4	523281345.3	471575415.1	597824439.7	500660118.4	195308048.1	210185441.5	1071439286	1027369288	309761268	287893726.3	1190979328	1078020383	224993688	219391310.1	225585.859	324355.7795	149505.3848	152291.3919	141658.4596	168265157.9	170578877.9	167582258.4	164295147.5	162757117.6
4-(2-Hydroxyethyl)phenyl hydrogen sulfate	276381324.4	212902492.1	241298421	212414448	275894747.3	228721383.5	182698534.7	169371550.6	148807477.6	145893363.1	166462966	154011004.9	221796434.7	183198607	193890117.9	160623596.7	271119890.2	251205761	222362513.1	215391808.6	152281525.2	121826440	152041524.1	160578240.6	288586860.4	254479158.2	272499050.9	257851136.3	279645131.2	223346154.8	689313569	694912360.4	1161967920	1046272834	1209637559	1040966228	974600608.5	812794009.8	811428048	749157735.6	151227.5232	247681.2669	351843.9648	237143.141	257805.6871	135711665.3	136851675.2	140946614.4	150719075.4	138536741.2
guaiacol sulfate	265890012.6	225558136.3	301065268.9	267300119.1	296776977.6	236141162.4	158080217.8	158224642.7	92212719.39	95612172.56	168688630.1	157399670.1	164251183.9	132691953.7	203469915.5	176090136.4	235091417.7	222109776.3	298192194.1	307558238.5	165642602.5	383548.6101	3544064.678	2029701.079	434667910.9	388849446.5	374919975	402743757.4	414854477.4	344077718.5	915452123.4	896122638.6	965174866	1328512323	1223406813	344215093.2	1042888656	749721974.1	445608694.2	509013464.8	128869.0933	102789.0265	111886.3067	173767.5922	91428.75653	439649.9114	164154246.6	5137390.822	163717070.5	171579078.2
Sulfuric acid	13995132.07	55415019.45	292195498.2	415082223.8	1695762.807	30389210.82	541116626.8	873650437.5	813056129.6	795492347.5	533510468	1195114917	56154707.08	200090003.2	499339556.8	444956937.9	298840194.6	32695701.82	550159486	687502153	843170999.9	305007626.4	643789769.6	538619316.7	74848436.67	127690174.4	52588235.71	15091518.91	2616995.683	238429632.9	543931550.1	336064780.2	150650993.3	179766107	54686546.08	74797027.74	80871969.66	141920956.2	356280198.1	179643532.1	160304.0736	123179.3414	157254.6579	142576.4074	130030.7509	348904137.4	340374853	262926186.9	331861897.5	265734288.3
3,4-Dihydroxybenzenesulfonic acid	317591880.2	164158857.1	432605045.3	389771444.8	251583662.1	332592602.2	121495262.1	175011312.8	86807034.41	69073684.16	197432686.7	204558188.9	239065922.2	402617815.8	115748227.7	91510357.6	257507750.1	144407763	234014240.8	316961886.9	448024.9208	152267835.7	460192.4043	465043.5912	404793105.7	595214942.2	385275211	364374217.5	388162240.1	227723924.1	646493073.7	664024642.8	1121474689	1076529353	936307978	819163044.6	1025223285	846357948.8	620955084.3	567073421	694902.9949	143082.3683	284247.7915	395675.7176	202383.4241	407254.7502	157735065	408583.2486	159349658.8	124120085.8
N-Acetyl-DL-norvaline	28095277.98	22946185.51	16101059.91	14259966.96	25410876	19525633.22	19505205	17390360.48	12058217.82	12244404.85	13007490.67	13344390.59	19144528.95	15109550.39	18280461.32	16045100.2	14188500.24	13642793.24	12969383.87	12621797.81	38566714.55	29861707.71	28924677.36	28726277.63	53144369.55	53659660.88	52849414.03	49477859.61	27915794.44	23199088.3	536542294.4	510132053.2	1069499966	1033614583	1051175380	941655508.4	351458452	325216650.7	495620674	477164774.9	452052.9784	1326292.632	599844.1481	718115.7294	950668.4151	127525520.4	127735763.7	131081243.3	129307137.1	130906074.5
Aceglutamide	305836862.8	305320159.4	313568588.8	337397930.4	443600456.5	581364496	369402068.3	350787991.3	200792715.9	246839231.8	195099612.3	193484379	509670918.8	469877602.6	327121060.8	280336303.7	324233008.7	325320269.9	304664340.4	311338418.2	221131709	303420512.5	213377245.2	218379347.3	604309536.6	551428786.3	263334081.3	272281487.4	352555094.9	375721976.5	365533532.4	361422155.3	721542721.8	1041126829	506175253.1	539950903.1	815415192.7	981850163	429168225.8	521920761.5	119053.3319	298928.741	230083.5565	392748.5494	257146.6257	228226936.5	266061763.6	341488122.2	254643042.2	262441032
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid	431856335.3	483865390.1	359251425.3	389214664.2	483435851.2	560422222.7	377909825.2	387782861.6	317582973.8	316470165.5	333499017.5	331327503.8	494066063.5	438202366.2	400520405.1	378906315.6	408688996.2	436287506	393944384.2	382238118.8	386479195.4	422324862.3	377941647.2	345936291.3	536802381.4	481427565.9	468892523.6	532765606.5	402518349.8	443975230.4	1095942467	1094847177	901925386.6	903540986.3	834853975.4	837916291.3	807167027.8	841263046.9	700124987.9	865224339.5	247286.7158	61798.76838	226220.6486	322684.4456	62184.58128	304285671.8	308598111.1	270637843.2	294554884.6	259836121.3
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate	766278848.8	635074151.4	110757060.9	105630217.8	273690445.2	240176838.3	121291722.4	111459855.9	218429600	221747884.9	107027773.5	102341708.6	78056976.16	59240010.66	389096525.5	346879868.1	1035943844	1046733890	142922351	138652966	156073363.9	130241399.2	196184301	203833453.9	369170243.2	373341095.3	96621112.78	90347506.49	143238318.5	82440625.12	141256674.8	130921851.8	211267847.9	710559897.5	22023573.89	135631398.2	153814182.5	4191162.882	66701419.09	171057615.2	82735.04945	91175.41163	84715.19691	85000.20638	87638.95901	110007272.2	110451155.2	112695992	107037903.1	111845574.7
MHPG	518580919.4	434428771.3	352356081.4	316324363.6	537923722.9	477905186.1	287519093.9	253080516.5	281795189.9	280227259.3	251910898.8	245586006.3	111326861.4	92892170.35	429803615.6	397795650.1	713457451.1	684073321.6	317350188.1	310104245.2	294983780.9	250011560.4	268025906.3	273692716	563091800.5	572024532.5	544472512.7	522375842.2	332135217.1	294118617.9	621685084.4	594847745.7	814448001.7	774289435	865590821.1	801192630.2	963223525.1	908766291.5	306826049.6	294466839.2	592672.8968	789594.0393	677594.6302	762756.3169	674691.3054	245346225.9	250364951.5	260965843.6	255946719.8	251298815.7
L-Threonic acid	127046431	53552434.65	101830491.6	77949023.99	187908119.1	13807964.91	78426026.39	60240275.95	73576534	69300420.25	84547882.08	6086511.708	155246097.5	10809045.94	96343576.3	27339757.69	106396972	116539243.3	123301275.3	141424629.1	128921694.9	59964092.27	125398960.9	141718012.2	172428456.1	140211816.5	213638562.3	139956216.8	164125781.2	141916245.9	148030568.2	171716477.8	601702430.9	579276853.7	991346701	608695839.8	748819011.2	413614001.6	537341596	455308445.1	3433559.238	11471287.5	4841264.11	4441659.108	9044758.518	188298879.2	193460389.2	191835363.6	248258879.2	173144461.6
3-(4-Hydroxyphenyl)propionic acid	489608611.6	413561380.2	332357134.4	301398966.1	538869984	477040590.7	276535470.9	246188713.9	271155074.5	272863824.2	242786202	236408048.6	93968766.33	79420328.94	420624654.1	387875306.9	716259362.7	684903220.9	307896982.1	300191864.1	280647544.5	238297730.8	250332589.5	256338050.9	559495865	567719827.9	522972168.2	498829419.1	315493143.9	281191621.7	587370530.4	563203150.3	788939357.2	752500113.1	851434774.4	784234566.1	906287105.1	852014625.4	270267534.6	261393222.7	668765.0117	730111.8171	694181.9466	376205.6671	373272.2933	235694130.4	241083772.2	252717871.7	246802506	242330310.7
α-N-Acetylcitrulline	59806552.03	45773226.46	48676791.7	47253764.89	54676225.69	48591700.49	34703448.41	32224938.95	29682066.65	29036160.63	31762135.55	28137499	48906747.03	42172224.24	25665634.3	22794356.64	40343052.93	35478350.88	47479092.82	44289583.37	39714083.92	32811484.79	36888077.9	37742847.42	50530227.3	46328893.82	66060919.81	59646113.69	75494931.31	60592764.69	59438227.68	59533796.91	87275898.18	90836783.22	150668697.9	143584738.5	911533605	118346225.6	88351602.9	88975280.11	52054.47265	56005.40578	54209.97581	53695.85475	56397.80496	40103242	40071370.58	40748392.13	40653043.66	40788343.51
asn-val	125501727.6	51320018.27	82867763.41	87049773.89	147456710.4	193066112.4	148936659.1	150122623.7	17989102.89	138868840.9	314766809.1	196444549.3	132297182.1	170987669.3	207538982.4	208584188.8	78242865.85	86879828.37	81111179.04	97340326.13	78897738.02	1001237.614	103564020.7	130806868.7	189411648	172162506.6	100113588	147884896.6	90971389.49	121324266.8	438225067.2	565180076.3	862359477.3	796821467.9	498594341.1	611874139.7	432340994.2	524615553.1	498513851.4	547639005.4	167645.271	149332.0074	171006.5321	147985.052	147709.7804	94141119.99	831339.8041	91655206.07	97439127.98	92294230.42
2-deoxy-D-ribonic acid	275071339.3	257140982.1	223948381.9	229199437.9	276270475.9	316141558.5	371370512	418759855.8	225668787.4	255523975.3	455901902.5	534069157.5	340157255.9	361759321.6	350279222.3	288283687	207513186.5	204259381.6	214129587.4	206751889.6	299801145.6	411025634.2	250846819.2	220617047.7	289703112.7	302597134.9	223531070.1	214175710.7	195588179.5	236041286.2	900166260.7	863937153.6	668953433.9	607074231.3	376237979.6	426084294.3	374428314.7	452588799.4	667788611.7	802400090.1	638598.6016	1198711.516	1217873.178	2002933.355	1625416.36	367349229.7	380093944.4	338031769.2	320948519.3	303812618.4
Pro-tyr	48116026.42	42139964.85	132209873.9	117063959.2	44767913.44	42084703.24	38956389.01	35670949.02	47582491.91	47259438.75	40735382.71	40413152.32	45010426.66	41484610.42	41913388.88	37025792.21	44712960.64	43874284.6	79613002.91	75188380.87	75938014.07	60103602.77	36550243.67	38237494.07	64534334.89	57133160.96	50771247.99	50284699.56	155268531.4	132186127.6	107807412.6	107274255.4	128651311.3	117543533.6	83393907.85	79218755.43	802541148.9	721635466.1	78628526.78	79176613.35	74447.82365	83835.97461	138207.0058	77261.50468	89134.40082	68860663.2	68812532.93	71544113.27	71150874.86	71907942.65
DL-ß-Leucine	311437719.1	294401432.2	263066838	295555282.1	172481811	160819161.1	182814867.1	147375643.1	240701383.8	223853231.5	241898313	279736188.4	226319414	192556626.6	157346769.9	197220133.6	202867813.2	228608046.5	196243903.2	163163286.9	187614250.2	204059113.6	392062122.4	335619148.7	138605296.4	97938891.38	256246627.6	225120176.4	209258226.5	255764853	398655779.8	353357177	631245415.1	307430675.2	813278724.7	620468429.9	505266350.5	422715020	387954905.9	470546366.3	671718.3464	2677364.021	260844.3661	1494476.659	1844010.795	9225652.667	221402273.7	190403435	288974812.6	214171330.5
Gluconic acid	231825122.4	209651412.3	178050333.1	147125051.4	223795068.4	245396296.5	316013202.5	322062342.1	176177626.5	201434146.4	423026674.3	496651536.6	270795558.1	291874488.1	294696468.9	232275838.4	149185160.5	141355586.4	149626041.7	149454727.3	269199357	374111096.3	218643002.8	181321422	195983684.2	221672892	173563133.6	160868491.4	150255714.5	139979591.1	784237636.1	776623670.7	558467494.6	485328210.6	284242804.9	325913205.6	299094825.9	356570931	562394679.5	694962834.4	742663.7999	4069958.856	1909571.721	1360522.426	846415.0942	321904153.6	309233174.6	238232789.5	226163680.3	240548083.5
Cyclopentylacetic acid	182002043.6	137358825.3	93114329.45	82790832.78	121002186.1	99392016.97	73334455.05	63469950.65	58296520.64	57015194.27	123761818.5	117162731	96142848.3	76828488.74	90573753.06	77882256.27	121118936.7	115040096.5	71109558.2	67266818.22	66028706.54	52944862.9	61961873.67	60358561.67	125492977.4	122693648.5	154338704	143772249.6	104813595.7	83382211.39	365355019.8	349689953.5	459327338.9	433096004.3	756817496.3	643607587.6	392540227.2	335933616.7	467757228.3	449088935.4	282795.8749	248121.4632	250339.62	246457.7699	262158.7421	74526441.02	74268459.82	75035576.66	72133771.58	75469855
2,3,4,5-Tetrahydroxypentanal	218152425.5	238695990.3	175522153.8	168013492.2	220220490.2	244001285.8	322417025.4	360284309.9	182446708.5	204075913.9	414988017.4	498872725.9	290136358.4	295760589.5	302340841.4	241705608.1	153745265.7	148798255.3	164903465.5	162532332.1	267829392.7	369424920.9	213090747.1	181382995.5	209942953	226982398.4	170097310.2	159746026.8	155730705.3	146159459.4	811713160.8	745935203.1	573976052.5	504893909.5	276469742.8	355664262.9	313114669.2	378709779.1	597079509.9	692895043.5	409046.7056	827601.7193	1072204.072	1620514.808	1346850.041	307206751.3	317520247.8	267214728.6	259172727	234977621.7
1-(3-Furyl)-1,4-pentanediol	228056838.5	180157358.7	138122886.7	118564005.7	188916351	156188143	23010794.31	20557191.56	207076022.5	205553741.1	259128071.8	245876771.7	88822473.81	68854947.42	51692074.64	46357458.88	287988306.8	276076132.1	177401440.6	171689895.3	21321030.19	17131777.64	40333428.32	40982238.54	25324240.99	25082611.75	657093639.8	618353548.7	390123243	321855413.1	6236133.62	6148949.863	16358197.44	15315136	373587212.5	327668030.4	96763004.78	80520281.5	47445839.03	44762335.4	473877.5113	746404.1888	632978.2538	488808.8542	715229.8162	49058451.41	49289476.46	48982340.66	47512331.65	48592082.02
Pyrogallol-2-O-sulphate	218746278.5	174523608.4	215780953.6	182949613.8	352045503.1	283383075.1	163574728.7	146452338.8	117624546.1	113178814.2	86889155.33	82900610.96	211027384	178949976.6	135502634	115981989.8	276561026	270514525.9	229189435.3	223427604	125839341.5	100015223.7	155472234.5	157589353.8	253141318.2	249646116.7	223530995	207418912.3	226272956	199856001.5	589457858.4	549529925	656553164.7	642736258.2	647906395.7	535404905.2	584190165.9	495679942.9	499627651.1	451304947.1	51918.31754	52000.61332	51437.73545	51870.97532	53146.43235	117541028.4	119653030.9	121179967.7	114596366.3	116884666.3
PDDF	24881697.18	14833978.43	111150845.6	79539262.11	10757007.4	6598292.228	63552265.1	57239964.21	19054765.93	22337389.23	95002374.3	84714497.71	3551013.66	2209822.648	109334164.6	86085891.97	6324319.033	7498920.291	106377417	100921674.6	92374511.68	51890041.82	16459218.76	16844417.73	30003807.37	34551227.1	86230783.6	82973077.79	117889515.1	91929576.98	637191076.8	521134120.2	654766896.3	673716876.1	254713306.5	254709261.9	515655878.8	478703033.8	393336297.6	384542202	38451.58849	24446.92598	33169.92723	30498.52841	24593.6434	67938527.13	70997195.12	82401900.51	69246018.09	78785246.43
9-Oxononanoic acid	168666648.6	135310687.1	392842498.9	334592328.4	496097363.3	483535140.9	16194122.12	12716487.14	13964421.7	134777216.2	39956471.23	39188972.15	391180438	296502447.8	23254606.23	23036049.01	14645847.04	13261788.45	304087727	17464346.83	407103961.8	401295030.1	211033425.2	207797605	269795521.6	249778093.4	25187531.23	24475009.49	466942530	460323478.8	260069833.9	22213240.01	139083922	146755998.9	284535806.3	259604052.2	528831389.2	602476917.9	93136037.99	74493934.15	41367.88762	1298479.323	1068797.402	42050.24907	1226790.941	316731416.8	321188786	343985269.7	332336109.2	336144744.4
Sulfosalicylic Acid	568896378.3	1658010.345	469920891.6	494148139	42752616.65	14433732.14	606378674.6	35117099.28	297545943.6	266008106.7	27140537.96	18630946.96	43855511.08	35615401.3	32815356.13	27909932.47	21035505.21	27185450.87	18806315.63	18216537.78	29543051.75	601888345.5	437776827.7	18892648.44	105963825.5	24188841.13	24331474.85	18798527.51	17367130.83	14605426.15	50578368.05	63170837.28	2155148.602	555643252.9	224634518.4	192262532.3	294936575.6	258664547	98209191.73	91138972.01	117059.6161	129557.3745	105984.0568	99768.64972	137240.7123	24029789.86	354156671.9	28988410.02	352726199.8	384013158.1
Benzoic acid	270047211.8	225972082.3	205354786.2	197661933.3	288409296.9	257840584.1	396889046.3	353473650.6	190237171.2	181102894.1	199829286.6	190167949.5	191855810.9	175204782.2	170457017.8	160035975.3	143320578.3	141919715	173364418.8	171535727	201737300.2	178723896	186296262.6	194597180.8	139635933.8	138642438.8	332234999.8	313712958.4	295856236.2	246569077.1	192929069	184323222.8	582123531.2	554380653.1	485321050.4	440260479.9	466740750	412076313.6	225459349.2	224121044	49123562.13	49239659.29	54797004.22	56396626.92	55818777.55	156610544	160577444.9	163173248.2	155266477.3	155153497.9
1,5-Anhydro-D-erythro-hexo-2,3-diulose	224458677.5	175645356.3	49296308.52	59105608.84	35664063.46	34931432.31	28942863.37	28673590.13	28900440.14	5409482.906	6404405.563	6049212.391	46933684.04	37992028.09	72364103.2	69606905.1	87960737.45	82797832.45	28438575.76	6372177.854	40865021.86	30219903.15	60628601.06	66503000.74	60785580.06	56901580.96	222050784	217230777.7	82590404.01	80349523.89	126009306.5	120971242	220976837.6	208677783.2	192424872.7	193533659.6	314172416	404410281.3	190253134.7	244034353.6	151382.1053	1059604.035	977974.2025	1145305.278	1264403.575	24002371.26	45366131.21	66167264.18	66849588.77	55585103.65
DL-Lactic Acid	132166105.5	102361793.7	120513220.4	114624891.3	157996225.5	142810752.8	183910845.1	176625949.7	80198279.11	75500751.19	133138268.5	125246802.9	91759395.37	73683317.83	129903339.3	121680324.1	82354223.82	78520314.01	140124817.6	140683328.8	98074423.44	91732445.34	85363446.06	85943546.84	153354857.8	137866205.7	179262829.1	166551926.7	172151957.5	162641037.1	99112493.76	109410810.7	369247308.8	353381851.3	331994142	321289471.2	391425006.4	359489436.6	165320102.9	168151214.2	2201830.792	2400612.028	4774741.172	3455951.885	3634334.7	549866663.2	553247816.4	502163640.8	538609102.8	494871358.6
porphobilinogen	305463985.7	196409416.4	179671569.2	170360892.8	150835919.1	165288553.8	170302972.8	188311896	92745328.89	144195797.1	197919540	104110973.4	182702280.1	181545086.9	190217117.2	105661681.2	161010137.2	113747277.2	107153002	74749334.58	183413450.4	131968796.9	168562969.8	109781323.9	204405424.2	222044629.5	159930904.8	199490756.6	184519401.9	161964185.7	308299335	300689406.3	526995161.4	564677260.6	456042098.7	531083648.7	484523509.6	460346387.8	404119798.1	499082979.8	123189.351	74335.46788	85480.31937	79296.93203	78605.88418	106128808.9	126636505.2	145020356	95561274.48	102759984
L-(-)-3-Phenyllactic acid	412240548.9	344962949.4	60914483.86	59086705.94	20453842.92	118521077.6	56448635.19	58273864.38	132407472	136132664.5	56188110.51	54488213.88	4693576.198	4256732.553	257686851.4	230096221.5	524532046.7	483570108.2	12337867.28	12546131.25	98369391.83	92555031.61	139282942.5	141361871.7	186908228.5	190974938.6	10517983.08	6572656.374	13018028.89	8899055.685	7957292.124	13543324.8	245405206.1	236494002.5	45337079.88	37911100.38	41632147.56	35805082.34	20212927.92	20859246.7	247615.6408	138217.0123	438840.8579	515646.161	292011.4318	63916265.58	64029060.97	70226529.39	67359200.97	70757976.13
3-Isopropenylpentanedioic acid	386696348.9	308433472.8	163231926.9	142501906.3	229323632.3	195374140.7	156491937.3	144706900.9	125640104.5	129778869.6	123610218.2	107067677.7	243640453.5	195292155.4	145680838.9	119713141.3	222534083.9	211551728.5	133700918.4	126494958.5	159554809.5	124646865.8	212384771.1	209368604.3	266618780.7	250903793.4	403379275.9	369681705.2	169135674.4	134743580.3	508185135.2	456694941.6	553982194.2	535569548.5	515877298.4	463835585.3	503316425.6	459134862.3	318256034.6	311341249.2	1380230.926	2085166.047	1335297.842	1487415.485	257919.3078	124879772.7	126921498.4	127647177.3	125116419.7	123478619.1
Succinic semialdehyde	207851456.8	189762601.5	138312193.8	118459776.6	140304439.2	122964429.2	82014326.27	81001486.4	99093810.16	97811354.25	77522621.36	72175305.62	99236363.66	136354331.4	159848406.8	180851865.4	178056852.1	152438528.2	108047169.6	133215311.7	69188927.54	67505946.44	95084477.72	95236141.41	128657039.5	138121683.9	164267477.4	218456009.8	141432938.7	167639179	198765189.5	205664311.5	253731171	262009017.7	193342899.9	212405602.6	429112486.4	413541616.3	501851536.9	527137390.9	1021337.149	3815057.998	2103129.319	3410997.66	3821439.708	115843717.8	119947842.8	120825268.7	124465279.3	112569489.5
3-Hydroxy-3-methylglutaric acid	183037697.7	147539637.5	122638687.5	102893013.7	138723216.7	114415251.8	92347590.71	74782375.27	65368259.84	65881508.96	85820528.88	63774537.35	131652782.6	86030928.67	127177495.9	103850089.1	163958923.3	130268421.6	81956493.65	99222103.49	53595914.32	42057110.75	86753473.39	95697196.24	163304307.6	142384269	216474189.4	185975115.6	179124716.6	135263940.8	22603153.62	246381213.8	14078693.31	14552458.82	24802090.59	425655090.8	11992029.88	496970455.1	9922061.256	386097793.2	326789.8595	2577799.966	1325238.952	1804780.809	2374871.131	91254815.74	92890403.99	83091621.58	87302703.08	78933132.5
Pyruvic acid	254241680.7	237427916.3	134596292.4	134329616.1	126520435.9	109776029.4	259846799.8	291297483.6	103573158	95240202.14	81379462.2	64367319.14	107550769.1	73489327.43	157932237.6	141553641.1	184388498.2	188139069.8	116473629.9	136161007.7	261081422.1	281957128.1	91886756.31	103835038.8	154958430.4	132264344.2	209651964.5	173141950.7	157059854.4	161049988	178388084.9	183596917.8	305406942.4	384042243	337178056.7	327086545.1	596028644.5	554295557.3	373122630.4	324792199.9	1979442.245	8365904.348	3672782.383	4364773.437	9542478.388	247265911.3	237241498.8	171799561.9	250546833.9	200565148.7
3-Methylglutaric acid	355583718	204992394.9	246463107.8	158352351.6	169494515	152258503.8	200264051	103832018.3	111463391	110621794.1	128194079.1	118161816.4	127428080.3	102840803	176657827.6	156823990.5	293904328.6	271580889.1	133459539.4	121801050.7	179609488.2	90033103.02	235871573.1	244140612.2	66034629.25	69357158.26	379520785.2	358369670.8	185098652.8	156082206	471030508.6	424878909.4	405185281.8	377703476.6	370954259.2	343068460.8	494192862.9	437435923.9	413098365.2	424076613.4	2861170.28	2621674.757	2885998.592	4142357.106	2449278.366	98312467.74	100267093	109315684.6	105613278.3	106166038.2
DL-Malic acid	196634909.7	236848113.5	195616145.8	179517435.3	163027594.1	130574301.4	437131885.7	516094036.5	145102721.9	155432217.1	201625389.6	191683468.4	116574816.8	114476528.9	233024546.6	239450368.5	151058153	215215162.6	177499266.4	164846405.4	145697551	130329187.2	124631578.2	128943917.4	170718843.5	181910457.2	146969568.9	224726445.9	94470987.18	122360708.7	324185249.4	301827896.3	390133959.3	272517120.8	237125131.2	193915319.1	496459209.7	407201851.4	350716913.8	419092620.1	6651373.123	2664648.379	1297464.065	2156147.738	751319.1495	432387610.9	491443288	453214999.9	470522717.7	337982862.7
3,5-Dihydroxybenzoic acid	98186971.23	81310018.9	113356697.8	95886929.83	116542745.7	96240627.94	96527327.37	87088262.98	70517171.54	70935689.69	89569569.25	80124032.08	107050570.4	84195862.01	86944462.77	74929062.28	118901169.9	116928885	88004187.42	84437625.8	78510833.91	64292462.74	72540912.47	71358870	124204646.1	127209764.9	101722077.5	91362702.53	105079419.7	82879653.78	263838556.9	255213565.7	4436029.766	334246627.6	3283464.835	502443081.1	3984509.427	6273185.021	3603247.349	5895981.825	213692.8998	110603.1786	356283.3012	333694.6617	461328.658	63507382.99	65200207.24	64062157.41	55664673.96	60513458.15
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid	460048755.7	353109610.9	84831576.26	65399463.26	180838147	130357132.2	91837349.38	85758995.14	148339353	141295863.4	79912551.52	76661066.78	35733874.47	30688143.84	294651083.9	244539034.5	489204807.4	489069176.4	95343244.94	91224991.47	127170334.8	103369173.1	120368172.4	120500548.6	238266204.6	236495287.8	56743691.6	52061194.93	82521029.94	66126754.51	100559956.2	91930533.06	335888711.5	390464555.6	93514980.5	102431633.7	138215096.7	308458475.6	27984867.86	35051418.86	99124.63426	77346.29823	81396.11876	104374.8829	88831.8043	71816004.85	69400963.82	66574531.39	70320758	71312243.57
2-Methylbenzoic acid	194196100	170477918.6	84668135.57	73709769.41	114186815.7	93279724.73	114922539.3	102225024.8	118671626.2	118058562.6	119123242.8	119297967.2	78849053.12	68239015.94	142537552.4	122303109.2	155837871	155199329.1	85973631.08	92412178.59	75240703.52	67070713.96	123174556.5	129998135.6	106608418.6	97306013.19	229645480.9	208875256.4	121086586.7	104210849.8	124759371.2	115679025.3	193101670.2	186767427	491248676.2	422050945.4	201945310.8	181775851.6	303139932	288120495.3	572116.5848	762205.7356	677330.3127	763905.2381	816950.8194	93177075.06	93404795.59	94685820.73	95628087.81	94157121.77
DL-4-Hydroxyphenyllactic acid	192257499.6	168799160.1	83863542.4	72947944.35	112398121.6	92174188.22	113317665.1	101116285.4	117356030.6	116494836	117808314.9	118047568.2	77968195.15	67381626.82	140932121.5	121070329.4	153759030.2	153295373.1	84967950.46	91235085.17	74401459.13	66301547.51	122051053.9	128422384.4	105047107.3	96148641.99	226516092.8	205858659.3	119784504.8	103038242.5	122974516.1	114178099.2	191744079.1	184806989.7	485272165.2	416674964.7	182212576.7	163976542.7	299267240.8	284161937.6	95200.13725	157273.0963	108800.5225	126093.5816	143914.5327	92026894.75	92313066.09	93666245.49	94709697.88	93020786.67
N-(1H-Pyrrol-2-ylcarbonyl)glycine	185459061.7	145961148	113210810.2	113854042.1	114612167.5	111537724	86745489.06	80811529.15	65528268.34	63386812.11	60981458.46	58399717.05	118163381.1	99551887.27	88816235.68	76539176.15	137102118.1	131011856.4	106745317.3	97729405.01	107546715.2	78140690.76	86051780.37	87001319.9	154021518.1	149153991.8	129536731.8	168267776.9	127227121.8	102628104.2	325209230.5	337860589.4	384643016.6	411045483.3	377812353.7	354976273.3	428601235.1	353985495.4	296426549.3	283176493.3	699843.6905	826903.6404	858927.5717	222371.2735	242541.0588	87267259.72	86275017.5	89352579.06	93184583.07	91760381.92
Terephthalic acid	26401372.94	14630228.48	37305117.99	30006668.96	29799823.57	34625699.9	42793777.1	37102270.58	21285612.53	23139925.51	58358044.37	57714766.12	28625173.44	2348344.204	38038633.53	46244233.85	20446813.32	19715637.45	36621798.86	36239509.13	39227760.6	34654980.8	33636360.55	39834367.23	22324222.61	43898932.93	31575328.76	33432156.63	28143678.64	26308659.43	39425187.54	35962034.76	34841077.61	17343837.09	17243652.75	20899456.91	18993178.81	25184062.9	22379527.92	25063837.44	2818252.765	8970876.492	2053827.967	2723208.906	8924467.413	405238352.3	423162117.2	447216894.1	407212053.3	411571191.6
4-Ethyl-2-methoxyphenyl hydrogen sulfate	72025907.66	56856402.25	61080326.48	54600828.73	65704895.15	52296756.87	52083629.12	45730613.68	40448161.32	40631398.92	47975209.01	40870363.54	62373370.92	47988646.79	59875534.72	49905455.69	70187758.79	64982935.2	45547039.98	46133880.62	39555797.22	30274635.66	38048412.1	40365815.86	75972063.98	72728547.19	65285822.01	62893723.26	61009891.64	48882276.27	191314758	176731939.4	333795330.2	300581148.1	442699772.7	330807475.9	238991000.6	199369399	275122681.9	252898287.5	1529963.174	1337162.997	1551711.027	1400911.505	1343432.909	36212025.33	37014426.13	36793463.48	37542763.79	35185103.27
3-Hydroxysebacic acid	98414349.77	78697097.8	89273977.15	75795347.54	106510805.9	89657039.22	98063831.09	84288594.15	43267396.23	44017415.45	46085678.7	43443088.59	101516260.6	83114228.54	37326950.12	33045019.35	70791789.49	65258828	74176210.45	70936981.51	116686727	94905534.99	75945506.09	72932613.67	81497739.25	81979011.81	144482837.9	133024972.2	106364423.2	86435746.95	205981115.8	213895433.4	177366572.5	168108175.5	194533660.6	180692005	411889429.3	363672946.6	132742823	134349123.6	209343.4475	375887.7467	277040.1445	336949.4502	242041.7801	52204847.07	53527388.9	55741193.63	55037855.87	53267550.3
3-Oxooctanoic acid	144745633.9	111564305.5	78934889.67	67729015.17	108102350.8	83581086.24	269868628.5	242940695.1	110424112.9	111308918.2	410917852.5	383223601.6	74704141.04	54251017.14	173245846.3	155044942.5	216462319.4	201472837.7	122135696.4	115430944.6	87571298.7	71648730.4	40764488.7	41663371.42	73377384.21	67222685.95	245185919.6	236270461.4	136642837.6	106587906.7	23063462.5	20824552.83	157107762.8	145187527.5	231808316.7	204426917.2	243841953.7	205981382.7	184440163.3	169611068.6	864225.2523	1149569.488	1132544.317	1246444.42	66070.1312	66256469.73	63540017.25	63910233.58	63464528.54	69347541.56
N-acetyl-LL-2,6-diaminopimelic acid	145908939.8	137490848	122166701.3	125676273.8	147494903.9	151653569.7	110315400.4	95457107.64	80649359.32	78308426.14	94591243.76	86658829.61	156540711.3	116030663	87249155.99	85612103.77	116155062.6	110928566.8	125221751.5	118888553.7	116728891.3	89808369.55	112087984	123778160	134315554.3	139843827.9	135991595.3	142314578.7	161501462.6	148416288.7	181752739.6	174962213	238624876.3	290721830.8	337317231.9	394327892.5	227065730	257958246.5	258931774.9	189872913.9	111494.3588	79159.71058	79070.2798	166744.4506	100088.3666	114001686.6	115082380.4	110826706.2	115870114.9	108622275
.alpha.-Aminoadipic acid	134298386.4	123359239.8	122653879	132718275.3	179470776.7	190091313.1	121952935.3	105052675.9	100321016	100237407.1	88902072.77	86129454.71	170399060.7	159368989.8	83889309.39	72301562.52	170479925.7	145662433	139259439.7	163210518.8	77379498.58	121949762.1	116055677.7	83806995.94	279820177.9	205960033.7	174695870.7	152115153.9	170976018.9	148997298.1	185018999.4	217349089.5	376142599.9	363173251.5	321020796.7	287138580.9	386107517.4	349924752.1	268206249.9	294645818.9	221535.4163	81479.45487	398834.6533	72604.54107	75566.66307	116195412.3	124740243.8	129636695.2	120707441	112435539.6
2-Aminooctanedioic acid	67152746.04	65094139.6	86594046.52	53608599.08	108485357.6	61520555.9	87707363.28	60405675.55	46483524.51	48689004.94	75295127.46	91064742.53	51011790.95	75126775.71	54290693.14	30514683.11	55853610.87	54699476.06	76442192.59	90906915.42	71235614.67	52831587.8	55379729.8	62412546.32	79681172.52	69095461.41	94165016.83	92800670.66	94001797.69	76669318.67	136115352	103783994.9	289083454.5	299782339.1	149566465.7	180796423	390425171.7	366654751.9	149077054.1	148553304.7	105332.5921	124107.7652	115552.1795	124148.3584	113927.3121	61125724.04	61706994.85	59013109.01	56249648.64	58178496.69
DL-Tryptophan	329125069.6	289481162.4	334574935.1	316122240.5	245420052	213632278.6	224011555.8	213840399.8	306761814.6	304115065.5	208249598.9	212881674.9	357595072.9	301564348.9	225457235.1	201701872.6	261653733	260335630	249941228.6	244859826.7	246365243.5	214770693.9	287651208.7	297189346.8	85849493.49	87051373.8	349832077.3	329991585.7	280351474	248229337.1	152322554.7	149813146.7	179475937.3	181718226.5	332573303.8	362293045.2	169037771	169960414.7	138864723.3	145895705.6	149558.324	128070.8809	88212.66024	230612.1032	183985.9418	217060541.4	219760113.8	227814636.5	219183740.3	222934559.5
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid	171568517.3	127875157.7	187419608.5	166930316.8	224628794.3	183543026.3	198845604.6	182826326.4	107206895.2	158976271.9	131434068	137408583.3	158674353.2	131377787.5	147755774.4	129458574.3	162703755.6	168363424.5	202569031.3	196125655.9	164730544.2	130389240.5	113662407.6	103561872.6	203941515	165820317.7	189990951.1	170152807.1	197260740.8	170907260.7	343067205.3	233968113.4	198858895.9	176559416.9	202593287.6	175628625.7	226482527.8	191621587.3	168540853.8	166923687.9	100853.0937	100480.1809	89267.40143	101063.5169	95942.92276	105826040	125908710.1	161446210.9	107472818.9	120504969
6-Deoxy-3-O-methyl-beta-D-galactopyranose	117973114	102028886.2	96124044.1	80042277.18	94578578.89	73784854.02	54597050.89	55556403.35	47366732.92	50585659.87	48171127.3	48287436.62	55853217.85	64487980.93	54258308.57	50905179.3	74844181.22	73083680.52	63757723.24	57857207.79	58935344.59	56197916.9	52839592.55	62171256.82	89777160.67	127130600.3	120697028.5	96270794.29	85753288.17	80489212.06	223836586.8	198115216.6	201013034.7	210454001.2	213182541	349824813	200469546.4	213386369.6	244260909.6	296677826.2	1384804.247	4191068.244	458728.5977	2780440.306	3251870.379	62292512.6	59212163.45	53971976.6	64976817.43	60149969.46
Taurine	130730075.9	143316242.7	121319963.2	110930818	113262005.8	104300610	120200785.7	105199973.5	94670965.51	86726533.39	61514314.57	68943455.91	102203321.9	92244255.62	79392567.63	88135969.96	152077405.8	143502978.5	140526258.5	139364962.1	106716749.8	75192503.15	106404609.6	89736389.32	112693587.7	91607743.11	114408784.3	126527597.6	117123048.2	116407724.3	290721161.2	237996688	209871305.8	268327747.4	288782049.2	348469396	345044545.5	353706306.7	329296933.2	323825947.3	32094.90525	59132.06653	34120.33232	61297.02892	47864.34806	112704591.7	124505529	132056232.7	97732617.17	108652834.8
cis-4-Decenedioic acid	73205589.69	66937122.85	52003182.17	28625043.24	37334240.08	40298618.19	43171792.94	37350181.69	12491670.04	10924994.59	37147292.06	52475028.64	39201167.92	28224750.6	94657132.55	89479716.44	54657558.29	43685169.36	29564256.84	18674058.54	49771934.09	42627331.48	79213869.77	90761333.65	26857450.49	26099365.24	97361887.98	63178592.02	51213467.32	48672466.56	147305084.7	364159044.4	94301249.91	81697116.27	74851163	56388928.32	89169472.74	75318269.54	89876076.36	87980408.56	811897.727	479402.6286	890298.9939	711656.2729	1105922.066	18033973.12	17532425.86	17365191.86	18369665.4	18406820.16
3-Hydroxybutyric acid	99788313.15	92203928.99	82858553.6	78080194.7	61492715.56	28171657.41	49518713.59	12886101.9	11435352.04	32661276.29	54012407.53	48131931.44	51883047.81	22920596.22	47632681.1	28823300.16	62129552.63	65668899.85	55359846.8	51537679.07	45831159.39	8173600.819	44970790.94	46011579.59	57450529.57	57879606.57	124012249	123304215.3	107224585.5	104526543.7	195946972.4	122329472	246857504.3	284579750.4	323630556.9	258261156.3	262314091.1	176293098.4	238301169.3	227960895.9	1110742.886	722383.0646	1005357.916	1241782.538	1007444.598	34783931.21	56339009.96	84140323.58	64433115.04	50292706.88
4-Hydroxybenzaldehyde	13325588.31	11379038.48	13066786.13	11736800.9	15435629.88	13342173.39	14581363.61	13564355.04	9403585.181	9214214.756	46320573.33	44984356.6	34627090.9	28827031.03	37405667.45	33475744.9	38107835.29	35892180.82	23797565.45	23395279.74	5713019.438	4456130.446	8374257.891	9356486.255	14675382.53	15573430.86	26200229.99	23825500.96	15046013.26	13082537.72	54353817.45	49652319.72	112298482.1	108792733.1	324336509.7	295730154	81302804.55	76623801.08	84681967.88	83032868.86	362801.1784	428310.3615	345044.4727	507899.8832	398601.368	25303685.14	25311310.25	25006677.48	24719411.4	24862338.58
n-Butyl lactate	154555198.7	120424262.4	149792401.5	137646859.8	94511126.59	80938704.92	129301715	110511641.9	117803754.9	114490422	258629853.6	247987264.1	42860949.96	36396177.35	183481516.7	158228061.2	178951952.8	169536516.8	149384950.4	149467360.1	33431236.5	28140510.04	26239833.79	27006954.94	23207702.8	22645665.76	332398238.3	309530512.5	192987536.7	155982991.6	11492794.63	10620844.86	26035851.87	24375530.05	175274771.6	157173085.5	94701669.48	83685469.84	52175616.51	50222208.88	592252.8022	579548.1446	448458.8333	832410.3257	590403.0218	48590349.38	48690665.77	47592297.29	46875738.7	47382698.43
(3E)-3-Octenedioic acid	83520124.11	62832682.54	43626777.46	38358552.09	47677043.68	38987671.9	40549670.07	36367872.18	33117935.02	26968616.77	63308815.49	60324248.07	41081623.29	29732624.24	52506148.26	42921354.19	50938142.53	47372670.38	35974733.15	33427730.09	31670754.03	26342994.39	27363814.83	30907679.45	55021056.5	46498109.17	75196416.32	61885056.33	49592859.86	32472606.8	175851387.6	161817823.1	222090094.1	218081560.3	326039388.7	268156067.6	183651013.7	159813095.9	196527141.1	191155193	619286.2646	1864564.833	1527348.307	1628978.033	1780852.566	34646586.09	33520216.61	32056032.56	30740584.96	34075810.04
DL-Mevalonic acid	128048216.3	154385375.1	101214614	116976181.8	40991434.96	62065159.74	46393454.43	48227981.09	95397199.62	55255984.04	45690016.53	43324121.65	35866113.62	4521248.293	92045356.14	100113324.1	146771381.5	129555019.6	2896945.448	87921236.76	53452701.69	902868.9521	113990162.1	111773695.8	19773139.49	150153081.4	118083889.1	120693603.6	82836621.57	104999534.3	61314164.47	116492699.4	175085631.4	234674301.8	290840855.1	313592532	242841512.9	174132458.4	233435424.7	229156839.9	176885.213	117407.6103	442649.3592	135994.9132	124480.6886	74539157.78	80027390.57	70385115.46	67473594.07	54968715.86
3-formylsalicylic acid	72402275.97	65890400.66	60613217.57	56415732.55	53933923.87	66838326.59	45286360.37	37424065.03	35691617.77	31216047.76	47051697.85	55303695.46	59130707.47	50476484.29	48715888.97	40785069.17	51943891.32	53729196.61	49127258.3	52845418.07	45302999.53	37492904.86	42503642.7	42628034.67	69159448.24	61079125.04	58471568.48	60541472.4	63834053.39	55868275.21	102917235.5	185501370.9	323639379.3	162681617.5	227851272	181936535	240862233.6	197316042.9	192473033.3	184256692.4	82967.40112	80509.33058	88478.57009	80276.66564	81230.98918	39612350.44	38982407.21	34117660.07	32470524.89	34815077.1
3-Indolyl-β-D-glucuronide	187121640.2	146175498.7	122987711.5	119852932.4	127501412.1	116937689.8	124279384.7	109206140.1	19332592.62	63477809.12	99921902.29	98539233.89	75022204.55	65023529.93	73154157.03	61908114.68	116635843.5	111562549.5	110102139.3	104654862.9	138663668.4	115164954.4	69228037.27	70444039.72	253211705.1	260809024	188097883.1	184963313.3	165840768.6	145152684.6	329356691.8	315980932.6	233047907.5	240325400.9	110578163.6	102069766.3	261098877.8	276494468.3	136070896.7	131780925.2	118687.0616	109050.8835	118756.6006	110993.222	108709.3819	97421221.86	97237174	96131460.49	99336748.94	96558313.29
2-methylcitric acid	63364952.56	7874954.221	56498206.06	3379475.276	61424280.39	16132557.56	38865468.85	3929302.997	36025771.31	38491664.01	36792815.29	30142254.79	58280481.8	13977965.97	42579390.47	4168633.353	56870549.8	48901906.42	44468049.09	40800673.07	31225331.17	6980547.505	39686776.75	36137551.32	67252175.27	66323646.48	60237940.96	63684301.22	54180597.64	45729732.75	121955224.3	141097647.8	16737265.22	233534501.7	20755988.07	309183442.4	20034388.82	224192533.4	274391905.6	296467842.9	39024.10217	154221.5645	43194.64822	42682.43692	113183.5443	39071390.28	41869677.15	38375852.77	37877183.8	32878501.42
Acamprosate	43666149.91	33300052.26	65589284.71	59897337.81	39829431.4	35074559.55	62229690.52	54432783.08	29903071.5	28523804.58	52804843.09	54218977.17	48433394.95	44909452.75	47227619.99	40929284.31	39726280.11	31464327.64	52159985.8	57872298.02	31530557.62	34503203.49	25692478.69	30593872.03	69256466.1	32177248.19	29000058.51	30158853.3	48143457.87	50903463.2	79407039.82	72058807.17	129166307.2	102811187.9	274167601.6	243933314	181065210.2	119637672.7	300449187.6	270213459.9	41541.48413	46314.9572	66284.98547	52790.67247	53076.29006	45656299.61	45883909.31	42458677.06	41790230.68	41766239.68
(2R)-2,3-Dihydroxypropanoic acid	49209135.82	31503552.29	47139283.41	75525708.3	82528147.9	85230707.01	101806641.4	95475455.28	56801108.12	60928370.65	25490577.4	63614782.37	81661787.87	43558885.3	88661242.99	13908456.46	78696051	57407665.62	33986765.34	56220876.76	58270244.32	97992798.65	17811817.14	63384923.01	84994738.41	77578707.04	67452811.48	52286849.06	59047544.67	60789050.76	262570597.7	192743063.1	256176852.5	290322980.4	246604042.4	214197031.6	324924929.2	299601282	255365708.7	221982718.1	1596144.237	469449.9533	1716826.133	2627784.979	1303211.366	154104866.8	153378831.1	158278120	168797893.5	158324751.8
1-Thio-beta-D-glucopyranose	54646940.44	42959984.67	98799255.21	85294967.37	43729919.46	35727635.5	87085961.87	78990611.68	37166541.35	37180397.49	39215064.06	37763986.7	39682199.27	32470303.88	33887672.26	31096363.56	69797609.15	66515709.02	118526528.8	116435658.9	45836673.07	37951503.73	43248403.13	45100846.2	35174787.93	33737002.32	49834542.24	49709107.27	89180871.48	74663656.04	113751660.7	106417178	179053474.5	173007474.6	304121915	267490867.2	224538399.5	185780203.6	167953963.6	146112190	44281.96459	44240.78018	43789.68122	44213.30594	44067.38522	35059417.45	35351196.79	35108635.56	34512436.18	34542255.92
f 133a	173574376	186749174.9	144414979.8	171357991.8	163292572.5	180178099.2	175686645.5	156626594.2	172901930.7	142370129.3	159168555	175077486.9	130960620	157187356.7	157533982.5	166868724.8	121857986.2	137816358	177775470.6	157328406.6	171138314.9	233899822.9	174418591.2	167578992.9	175782173.1	183031313.2	129702044.9	156285738.6	115124104.8	174640653.2	176299385.8	148900426.7	153525208.6	87161316.31	72527668.38	57999976.98	96099495.04	120012567.8	77116115.89	62963159.7	1833720.616	1625790.367	2712088.035	3430299.436	3878981.379	293695386.8	285407057.5	220927625.7	230729810	230894030.4
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose	105665899	72356997.81	98629072.75	87950555.01	109663565.2	79825866.74	61902215.78	53668721.16	58190324.53	59438400.38	50665561.56	47742242.29	97062059.62	80247596.82	82242573.28	68834396.82	78890017.74	75838756.4	85795756.99	76562342.11	55939884	42237845.42	51020958.85	56265133.75	88409955.51	89364798.1	91055893.84	86357818.66	92587939.64	76761507.44	133165836.2	127065717.2	240330257.3	187014768.8	272748361.3	237898670.2	285479131.6	239428670.4	200816201.6	184789106.5	89657.24581	176592.727	86471.76932	114444.9721	142413.9997	60018770.89	59509940.33	62275150.32	60140495.9	63500002.82
Cholic acid	19071307.35	13807749.34	4769803.078	4120703.231	2279518.252	1841908.84	3596079.847	3291188.621	8973870.708	8906010.294	2584732.168	2510633.298	948792.721	719578.9998	3626255.144	2913308.308	8114636.176	6581111.266	1669393.4	1616472.511	4103260.66	3083387.573	15696020.86	13899431.68	1262307.502	1067146.994	15359923.56	13167473.77	5727272.567	4105591.724	3620407.874	2727893.583	49255199.4	43998648.87	130664917.8	120811872.3	91912889.39	75438145.79	293429505.4	259167927.7	295204.1084	752999.7006	740370.4647	719567.8311	682634.9274	22319358.18	22418479.14	21848795.48	21307521.34	21704758.12
triacetic acid	84723440.28	72329593.69	87409504.06	72074589.38	82427472.53	69387549.24	72949969.74	63680515.4	56841476.06	55886645.82	88185775.72	81128222.68	88624254.86	69558947.8	83986977.49	71814004.94	74626711.82	72436069.21	65521165.17	64391642.09	66350562.12	49118375.71	57838441.62	59227137.53	95075541.13	93247906.2	73872827.8	69656051.63	81295303.35	67321850.19	167303710.2	154506196.4	221805137.1	222830874.8	279852574	238839193.1	206127566.3	186621338.6	144621067.7	127292385.5	74143.51771	63281.91693	259961.9077	879817.6472	1123326.3	50814057.47	51470296.96	47808451.96	47067311.73	45936667.09
Aminohippuric acid	108558637.7	101849973.1	108431668.4	106890510.1	155581272.7	133176785.7	81689464.64	77671290.23	82038731.94	84828907.32	80833870.81	79863760.06	111630613.4	100633436.5	96990590.23	88952179	90761653.52	88491948.5	85321805.6	82551344.98	92984949.8	81951977.16	65398887.48	68132423.39	159098915.1	150861765	89686189.83	82968703.73	106497176.2	97829618.58	194956684.7	181364730.8	246360840.1	231891627.2	203803668.9	175608770.6	264921444.6	229223017.6	178336590.6	152780639.3	275934.2318	275609.1551	232801.4924	253828.0887	298469.1732	80655710.68	79859646.31	77681668.16	78261740	79077526.64
2-Furoylglycine	84442586.94	84297433.58	101142511.4	85963474.58	101091038.2	77610601.52	85308989.53	76826834.52	51393987.64	55720984.56	85247182.12	83792472.05	95273142.59	82044897.2	76318801.46	68469479.62	85948336.95	80597249.16	82381001.07	77528464.39	105032030.6	76248165.64	69204477.64	71925542.74	122175042.4	118244255.3	90904815.33	62993322.71	95957468.58	77345397.19	275165605.3	313488287.3	244290874.4	217938327.7	220191819.4	186364711.7	142597413.1	239536015.8	136822152.6	137487930.9	78906.93045	263004.282	70350.99321	62067.96906	231583.7195	54201555.43	56974752.54	69545609.5	61931521.23	67661640.78
Hydroxymethoxyphenylcarboxylic acid-O-sulphate	7164764.843	76286435.75	51957231.35	47208254.36	67374409.69	47647237.98	78668487.37	69875004.72	66362966.45	51887594.64	148872018.4	97119252.14	43722989.92	52833578.26	67093448.1	51716604.42	58599695.3	56089301.39	48676385.23	48062875.86	79065296.36	60242475.38	71055528.55	47127296.01	99021583.49	54127139.65	51898211.2	54818473.85	59289743.95	46137044.54	189933671.5	242583749.1	236737002.7	260536059.6	150128655.4	152272426.1	246384857.2	153412813.8	257065596.2	220611065.4	75754.7271	75242.62691	76231.59481	76424.6822	76754.07821	56862758.08	63349504.78	55868900.19	43900826.45	42006288.37
Salicyluric acid	15734304.34	14065482.37	8553349.864	8273789.539	19761706.12	17658357.13	9095093.273	7845616.394	7535589.16	7857889.003	11887778.26	11344534.12	8955508.167	7874233.501	14484975.63	12351164.16	15183559.55	14555548.86	15635951.77	15724120.31	10586626.35	8505896.715	8193296.962	8464929.005	25645391.22	25141124.91	20871499.11	20522880.02	19475219.8	16242663.18	31190984.84	30239238.02	270042003.6	266303552.8	125515319.9	100243981.3	214020397.1	185959072.4	94797053.51	93026539.38	67511.01398	66293.05189	63699.68912	59299.6449	75682.25569	10478165.81	10909254.2	10967984.51	10251230.16	10046407.85
(E)-Aconitic Acid	223131567.8	242905334.1	128443024.1	131415758.8	85416122.29	82417670.32	40676353.39	34618960.85	139139752.6	139643823.6	55011453.97	50051544.94	70216424.64	59327590.32	231064140.2	158293987.1	65099687.72	63512753.6	92692257.51	99472093.2	76664078.98	77551330.75	138882985.4	135015576	62458269.52	60004170.95	80270300.35	77846433.57	112243921.5	117186265.7	85561218.6	80443233.6	54049018.44	60921326.07	76152087.63	56967044.45	38043005.89	61929962.54	211543264.8	204261960.5	29352.19331	35984.57302	33155.97652	158699.8756	117435.6281	21201923.95	44341117.78	41906200.75	47628902.9	40195576.61
3-Methylcrotonylglycine	79100590.29	67098709	79858084.89	70506200.73	55640437.29	48925906.12	48436789.04	43818667.78	35702130.13	35619757.96	37124245.53	35610189.5	45129217.53	37985279.7	43077478.43	37294885.24	64810556.09	62598308.47	69503250.58	68701993.45	48101702.56	42070059.61	48266115.23	48462776.7	64032442.83	60106672.39	77912472.68	71031274.06	81629909.94	72489629.14	170409202.4	161094111.9	148901439.1	142053818.8	152023176.2	128667055.6	254912258.4	219380342.3	105966382.4	96154814.52	42114.723	41654.90355	168354.9012	254470.7291	43862.10695	44185716.72	45093169.47	45793197.31	44714309.33	43977219.16
(+/-)-2-Hydroxyglutaric acid	125899637.4	101236622.7	54693332.97	51815945.51	45153023.8	37424966.49	107062004.7	103593325.4	38906848.58	32060288.05	36741375.05	21899840.77	37579604.95	26696204.28	107621054.4	89757403.56	67827929.2	71357867.27	36362236.64	40090580.84	26023710.9	25280764.73	49115202.59	45490215.9	54845519.96	52322759.05	116102315.5	80467201.54	79381294.74	61560681.86	52262416.16	51409282.4	181234233.2	156986503.9	110221563.2	121396116	228247326.4	232439819	136749191.8	118781060.2	225207.6759	404228.7353	259086.1075	367911.6187	689875.7648	63879503.94	62684256.72	55905194.55	60877082.14	57326066.25
Vitamin C	1590650.614	109614574.7	8050000.951	5960287.889	42684808.15	36962713.45	114309203.3	9599602.839	6838144.492	7710327.999	40106561.25	1474731.234	5850016.13	23772866.06	14198220.63	13273565.15	33357266.86	6544098.633	34223123.96	7887693.773	265988193.8	244641075.5	12688409.75	13226279.63	6222640.391	21733164.92	3100504.296	2046139.445	1643174.103	16877413.46	137383459.8	131642329.8	22888202.29	75184840.75	15000788.81	12888675.85	5296885.306	7903697.106	5650083.386	5582014.924	186022.6387	392889.0014	78870.59382	125146.9714	588469.1971	17373015.39	17051549.71	15669383.43	2425017.83	16163246.21
D-Xylonic acid	142856161	243279338.8	62841689.42	140982285.4	60850856	124065192.6	76339809	135944819.1	62120923.23	163762843.2	96101529.39	281964371.1	101824883.4	171225986.5	89913247.57	225922613.2	51044914.11	178426205.6	65989798.1	139029023.9	99492894.58	276540463.7	103757122.4	404366847.9	60320523.12	190610681.4	62556452.41	160515547.9	71899256.34	122439502.9	73585906.51	216231940.5	67529010.47	134700375.3	49097105.76	104503703.5	30926733.33	107779116.4	29008497.09	86480787.66	164297778.1	146433718.3	146111338.8	150364237.1	128648255.1	132644260.2	160076340.5	183821336.9	168201716.1	155616262
DL-Glutamic acid	149311831.7	144458333.6	220597940.7	171265827.5	164383328.9	162404884.6	83980108.14	78688507.54	106231082.7	107771408	90773540.99	85811515.37	163115982.7	165545652.7	54866637.65	61357270.85	170718230.8	162924324.6	137919431.5	162161947.9	64751484.53	64989731.56	91894779.74	100609033.6	233949644.2	230324375.5	185276998.1	119919106.2	117863456.9	154056307.2	106404291.3	113799766.4	187145039.8	167749381.7	198060510.4	212549699.9	182923514.5	230898741.5	174316803.7	187082074.9	391227.1126	160240.7682	231312.877	421798.2989	548706.4266	130976373.6	150814633.6	164752349.3	96972274.19	127097421.8
Diacetyl	68831408.95	54308244.17	60888156.18	47817192.01	50380230.27	41357912.28	31857086.29	28664892.09	42614939.84	36459735.53	21956802.64	15412269.88	42554470.83	27227158.91	35350306.12	38718789.98	63159293.86	75776029.51	48574125.01	50886424.55	19454800.07	13891469.33	28853611.53	32005584.33	55557268.76	50224242.57	97965726.55	85287226.94	64899819.8	57835483.46	86419860.41	85140387.75	153269403.7	185291999.9	222449211.3	181304463.8	217528948.9	249475132.6	159069816.1	156181717.5	121364.4586	221771.5641	149861.1992	207762.26	44983.88386	55193268.22	53576561.83	41972648.65	57196253.6	45738268.51
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	86313397	66549953.51	94361258.3	84465659.22	42484318.48	35878368.81	156567320.4	138242103.7	63089091.05	61379864.7	183661516.9	159825206.2	37422918.71	28285055.81	141996199.6	127674985.9	68079477.55	64463544.26	80875893.56	75240091.06	56911591.74	44727889.14	57179704.39	56521521.56	13663516.51	13254241.37	133223514.8	127616120.7	74623804.3	63347793.44	19450167.36	17830913.39	34805369.51	32066537.54	234439712.5	212587974.3	109588342.2	95908483.57	94858905.57	89581668.77	498145.4074	509844.0598	633760.0237	534286.6843	499131.0549	39636418.36	39511426.43	38303372.22	38606738.8	38527984.81
Monomethyl phthalate	68049079.6	54457939.12	33307748.5	25197589.37	40980767.16	32298748.55	56668210.25	49395992.92	52895084.59	55979700.12	28813851.74	28225265.8	27102391.6	20999184.77	51014151.29	44212115.9	80412566.2	79309696.78	25100932.97	22933716.06	31743725.99	18359090.7	39775219.64	38473166.44	27215706	32526098.03	60282581.36	60261803.8	28443580.37	21641319.38	75387407.26	79032881.81	103566937.4	107562459.9	234391233.5	236749601.4	110079946	85634512.84	167529842.6	169567905.2	68158.51115	199279.5251	66422.12277	70093.24038	74042.89698	31848950.9	30055722.59	36068730.66	28040627.2	39102479.72
Orotic acid	96596715.66	99754627.49	82211194.61	82878277.21	80355905.54	76507495.37	77154549.58	79585225.73	64026220.93	62905048.43	88236773	93952777.66	71914210.06	70605831.67	78670474.46	75913095.44	81747913.74	90236287.02	70664436.16	67029706.75	84364452.79	83698093.17	72616061.91	67073839.08	95624571.14	85670002.61	102106219.6	89822334.37	79128713.49	75271814.92	237643454.5	228595539.3	187854218.8	175942298.3	164461944.2	180438620	164687556.2	166254420.9	165932908.6	155121862	600348.7974	216902.1417	464962.2144	319840.4042	336102.5764	73960465.95	75830905.8	79914968.59	77864443.96	76461413.55
validone	21753724.79	20625967.88	22773592.55	19909154.98	19303175.67	22628581.28	62508378.42	57309712.41	48629064.27	49716685.85	73377363.61	68437860.08	43105286.58	41875160.62	87109193.21	74126464.18	17377885.96	16379513.13	20753269.35	19768969.71	30875273.52	22952268.17	35327629.37	34184793.52	33372208.22	33590820.9	21087661.76	20785281.8	22218094.62	17118132.36	91785400.73	82513366.25	112729784.5	110500821.6	96771343.3	94457563.98	218837538.1	181888130.4	103377424	95956902.64	507527.3635	187146.0504	534828.1179	43973.50358	118840.9582	19696750.56	19577582.35	19365717.49	19340594.17	19591875.75
6-Hydroxycaproic acid	30967652.41	45168946.97	31645847.21	29584225.29	35780804.34	30039153.76	61849260.5	55155289.58	39742384.21	37637973.04	33286845.46	35939933.51	20897799.54	19839242.14	103371198.8	74309134.91	27904165.43	25531873.27	38292182.56	37853850.36	64117603.81	53222550.55	42410945.87	46116214.02	23983359.77	31231381.04	56948154.36	42202795.63	34390228.82	42730446.65	185846891.4	172070478.2	87674116.32	106964711.9	72754558.09	71542667.93	127587944.5	102582721	249888569.9	237351827.4	702690.193	1077854.103	832072.4941	1009378.661	870112.2989	38453808.11	39559985.58	32953837.75	31879138.99	33388308.92
6-Deoxy-D-arabino-hexos-2-ulose	18365543.27	22089841.01	16011780.83	29994374.56	69404744.67	39642280.45	82100609.4	73303044.5	57185190.4	3314055.087	3557388.927	17967331.66	52886992.13	2472632.523	171403937.5	20777732.92	30262747.95	29266533.5	27956189.02	446042.3989	126056516.7	2396876.998	82000473.4	107114906.5	30053157.09	49748387.83	20497111.6	17783517.1	13169290.29	19529172.22	209900266.7	228422657.8	47068001.86	9806557.376	2317974.832	6791734.346	44427719.02	48972204.28	124484824.9	113681938.1	457504.8748	2313240.502	1305964.234	1951075.541	2149800.112	54456363.05	44805264.76	43783231.47	42162452.54	62868654.01
Capryloylglycine	58689970.12	46776173.7	29434683.91	26236685.52	38117936.17	31835509.83	26349067.45	23057295.07	25191434.97	25594614.15	19306460.72	17618439.25	39877464.79	32089968.68	26469315.68	23415525.1	42534579.14	45189627.77	23426173.5	22768348.61	26082971.01	21428990.11	31711071.21	31870652.25	45499349.04	45353628.9	55086957.47	52101995.54	33558865.74	27141679.79	60087847.6	51394671.57	117086434.8	113143049.1	214492099.8	185813180.4	102837647	88654392.61	112421725.9	108356279.4	103315.8103	167458.3209	103084.3078	146528.0876	109989.8282	22786724.23	23525798.66	22648305.78	22913682.76	21216731.96
1-nonanoic acid	50431865.34	36365028.25	184778358.5	160264927.6	160632975.1	134207158.9	202043991.6	181462003.4	53475351.51	52788134.17	95334491.84	89897362.34	162933697.3	127709261	37352398.91	34762237.45	41615398.59	37411164.27	156720256.6	158095140.1	144391861.3	116042808.4	48949802.21	48456476.72	68183462.47	66825762.26	112341548.4	104411311.5	176447395.5	147466815	56098827.13	52995769.41	30922707.62	30254405.35	95633883.61	87747073.03	165560825.2	143557610.4	25817821.44	25983399.26	63278.68302	1494480.531	62075.20785	1532982.408	1346642.584	89911817.5	91310933.36	92682590.03	90353719.69	89894502.67
dl-3-Indolelactic acid	53711676.03	46166548.02	49354678.34	44641461.94	63710668.72	54912568.8	43167604.89	40410186.16	31853139.55	31062841.04	38803235.01	35380890.17	83639897.93	71406700.4	42908083.14	39280968.68	57072307.31	53884998.21	47472594.56	46845342.26	56065116.6	48171234.43	36006486.99	35614852.48	75044351.19	72465475.64	53274993.14	52103792.52	52452212.93	44791195.74	167676677.1	150376103.8	196020128.8	190228769.6	207136982.8	188156784.7	187357070.3	166979654.9	162303391.9	154352949.5	149082.6421	219875.2994	194480.9377	180121.2836	208429.8653	42079511.54	41777295.6	40305051.61	39292251.95	41264332.75
N6-threonylcarbamoyladenosine	85007792.01	74149757.14	66928457	62427774.65	86400803.54	74768377.08	60747481.25	58854775.65	53324954.56	52281293.85	73126225.45	74623422.52	80690864.1	72576134.99	74014120.89	65899385.26	63309342.3	60270049.82	59368672.81	59480450.01	64263998.52	56339835.94	58961507.05	58935456.09	83868901.38	77574473.91	82371712.33	74468208.01	76475581.36	66286147.58	147222298.9	142143835.1	195395788.3	176087253.5	196290159.2	180474322	174381462.6	160365425.1	169822693.6	163940730.6	129927.305	131996.0824	133944.207	123913.8997	119639.5104	58584474.27	58246522.53	58133642.1	56175133.74	58724874.2
Methyl O-sulfo-L-tyrosinate	74805210.87	67352017.89	124693253.3	109464084.7	61667628.98	52227424.3	60039614.19	55815958.23	37885051.63	36995480.59	64770756.53	62323356.41	63876164.72	48198340.44	38756359.33	30170740.3	69466134.54	65909350.77	74482824.08	76564161.39	64556409.71	52615706.72	30256456.4	29944512.81	69377278.59	71730702.81	63873312.46	61832689.94	166618570	140405290.3	155160710.5	148655625.9	179122378.3	165744135.5	7375769.029	195329133.9	4589032.354	34923738.85	4233574.48	4108143.342	97282.69737	105843.1279	97822.3219	98562.34561	107296.3912	63912670.58	63754623.08	64321097.63	64548593.24	64621234.14
N-[(3E)-3-Heptenoyl]glycine	66229579.88	54494215.03	33471461.04	30232767.57	46260543.48	39675024.33	25692439.37	24145967.22	17060384.52	17145871.3	38384530.27	33635200.74	36298985.72	30276804.93	28725090.9	25386124.57	38842574.89	36480076.82	26293254.97	26415434.39	28163630.09	25360357.16	23679589.26	24701376.77	52865606.46	53261814.58	65568280.42	61300713.09	40738227.24	33594780.85	134296775.1	122055947.1	154974047.5	149868592.5	193373683.7	170122566.2	125773853.7	113112659.8	108573232.8	106683856.9	78390.33314	183218.9971	118038.7226	161490.5068	230709.0639	31699934.71	31947731.6	33446629.29	31082506.58	32953565
beta-Leucine	99085505.1	67902057.88	91730982.55	57182034.81	71030226.2	45192204.22	49096118.06	51040160.85	71610223.85	69064831.45	51317763.04	33881310.02	87579918.29	46310067.11	52558354.31	45785629.53	70410336.73	70792724.23	60644485.18	52774301.26	53706560.93	33025803.67	60792690.2	72420115.2	16901340.51	23385581.61	127239422	107835954.5	62608934.96	44546618.34	47383395.95	60082742.1	115036485.1	106693150	163950659.7	143679402.2	194227458.8	168400934.1	198389103.4	187799300.6	117766.4583	886228.9732	143103.6652	131105.2503	645995.9285	77631122.71	83557832.52	74964708.87	72992748.52	63718232.92
3-Hydroxymandelic acid	78879582.52	74099653.27	60944051.64	56767810.58	51421846.35	83418444.09	54511573.83	53661004.92	51978511.53	42732954.01	53614083.66	53205231.65	58259326.32	70860872.91	75468924.25	52697983.45	70471713.93	66974635.37	56135277.74	63677291.55	46822399.29	75369023.78	44661217.39	44785167.21	87021418.56	66157973.13	71912374.27	77187983.73	65440968.67	65052122.12	125172990.8	145326794	66867125.35	135665223.6	86666851.44	193623447.8	44793470.38	132794440.1	102003461.8	156434356.9	62534.77694	277743.715	60680.62785	178556.7989	236596.0931	53938529.66	51852591.21	40949603.16	55991433.47	45403749.37
NP-018661	105748239.6	83020771.65	117689633.5	94798527.85	80911012.96	66777762.35	140271142.3	133287210.2	72754470.92	77470970.48	189806159.9	185075711.5	59822167.74	50951890.97	150960437.1	133621811.5	93682320.22	92967129.06	81545701.8	79192354.35	50997926.56	42879173.84	41008388.57	42368915.38	53880676.37	47054848.64	175854951.7	164662390.1	103667980.8	83928188.68	54507930.89	53068613.71	61462803.43	53455750.95	129387358.7	106715330.2	71319252.73	54287714.37	57534970.79	77391310.3	1111488.576	1069111.881	1100516.345	1188440.439	1085675.66	54912387.65	55200935.19	59548381.94	50587160.52	58963216.29
Aminolevulinic acid	40425595.21	8369575.131	33289591.99	18505345.12	54156645.94	15051967.99	16696492.36	14105710.07	22065537.47	14913735.8	9892337.928	10291467.46	38811213.97	10284748.79	15191376.98	11835644.77	43279123.91	24288617.84	32797927.62	22305901.19	8555793.841	3204349.047	12316428.69	10983817.83	52676191.67	48748417.94	11856309.01	50855917.95	25236590.51	24929062.33	24322388.59	21221802.62	111009454.7	102548302.3	193593745.4	98161995.97	126012441.3	80906489.54	110703582.2	49190842.89	420354.8921	2008299.77	670437.1	1014822.604	348514.5217	29355710.72	29954412.08	14938484.79	32982711.69	16508328.44
N-Phenylacetylglutamic acid	40284622.27	32159600.93	35174937.59	29769326.91	23584181.13	19377210.38	39262170.23	35451229.36	16192990.4	16580459.04	52295728.53	46699463.4	16044197.39	11816154.91	41689032.94	34799592.55	22975462.84	20713911.36	31557026.71	30696490.36	31791852.29	24537501.52	19959722.75	18998422.68	28501206.67	28214090.51	36664254.68	34558849.88	42173963.87	34763235.17	150015738.7	141494139.1	179911563.9	172169630.2	116982091.9	108931763.9	162588649	149251669.2	151448275.6	146840876.9	42369.81948	42945.927	40065.42124	60718.78045	74455.30453	27025301.59	26512838.45	27330977	27582299.47	28446862.72
1-(3,5-Dihydroxyphenyl)-12-hydroxy-2-tridecanyl acetate	6919605.236	5628158.811	1992262.557	1857499.951	33053987.91	28726386.45	62726288.93	57847073.1	12119904.82	11966341.4	169989757.1	155347929.9	59970570.86	47578387.09	34968610.93	30302784.59	5526242.694	4965819.301	1673950.501	1554543.925	53226842.08	45402029.34	11467172.94	11739892.69	114451742.3	120183873.3	13934810.98	13015646.49	2366198.755	2073075.499	76195873.42	75708415.95	65548692.65	64299712.87	7726205.987	7704162.822	18139894.62	16468820.29	21632662.68	21367503.52	148278.653	139651.4582	156087.4907	145937.7342	140168.4722	18254413.98	18245605.88	18077258.92	17534733.68	18093722.23
Phenylpyruvic acid	34568819.8	30487255.72	31899959.97	31425147.3	26134062.18	25161222.83	34785727.24	23161289.91	27171581.82	17983441.44	28991759.17	27138200.25	24851943.55	1783480.777	36928647.38	7542033.503	25543049.59	26967982.94	22486874.03	21082642.12	19277462.52	1873134.353	16891724.45	23159939.31	29612287.18	35637582.89	39275545.38	30792009.9	35482479.52	26070050.92	63068621.04	55195123.28	81468234.39	53975959.02	164782148.7	140166629.9	67482603.8	76252713.21	102535335.5	98574096.97	360646.1976	384734.01	377445.7981	404523.9628	379089.2957	15699296.57	17763385.16	18280139.76	19217589.48	21335425.39
Homovanillic acid	63569754.02	52562037.52	68467648.51	59941730.02	59027705.47	53303240.77	45271311.37	44053127.23	46224700.96	44735603.28	46806507.46	50205510.22	52045861.87	47872312.4	53158581.86	50457694.47	87350654.41	84205944.41	58016245.5	56440328.1	45822869.16	42879079.04	45253809.96	45698742.34	67255625.77	69768252.1	63921977.55	61361341.99	66592693.27	57953174.79	98899487.76	95178826.79	144236226.6	141530110	159031864.4	151948465.9	169069301.4	138886085.4	130782350.9	123654078.9	320959.5299	425310.7286	325753.1288	367975.3434	283876.349	46162675.14	47206336.25	49184390.37	47561260.43	46948743.66
Adipic acid	5101465.114	4732599.475	5762570.986	4597018.707	3555236.984	3731638.368	27572714.9	23087273.6	16225410.22	14772741.17	20312858.73	17887073.88	2385030.69	2078956.116	39168071.61	33692296.07	3161767.413	3448386.664	3470897.27	3330805.8	37174059.27	31709146.78	23213437.85	23908853.1	6846456.839	8210897.636	7672299.515	6510223.618	7188514.37	5302700.503	173156063.8	161973290.5	55216647.16	65814268.2	39551829.39	28983809.73	37235372.62	34228268.24	136761614.5	134101246.1	724050.199	1617178.937	802542.0507	43618.06655	34887.43833	14356872.23	12885128.15	13347614.56	16034885.59	16625127.3
3-Butene-1,2,3-tricarboxylic acid	8818910.767	21136218.23	8785074.116	18712747.67	10315671.47	25773723.56	47242853.85	40155048.43	35303314.13	27464431.12	61564450.16	64791518.16	33097801.11	55187307.17	64081599.07	45019041.67	30122353.59	23525955.71	10830174.83	21706759.8	38306116.47	27048856.34	31487425.88	31576706.6	34691249.02	3718757.815	11872104.22	4700574.21	12682593.18	10723125.72	72285952.66	120307553.6	82592965.84	105272273.4	160101936.1	109077499	79122434.13	78812852.08	145652188.7	84085828.8	539117.5663	681153.0152	521155.937	683024.0971	688588.8322	28136081.96	29176081.52	29709898.73	30209869.37	27560302.82
2-Furoic acid	90522422.7	68939310.86	52670527.13	60412066.24	44738370.57	42086327.2	22876434.06	20080875.05	40304272.9	43833875.19	33762755.33	29369040.9	40156740.14	34692532.19	27843379.17	24160958.24	83400472.57	70379764.91	41919148.41	43236228.64	27665462.18	36641337.26	35341025.67	34977654.76	22573148.6	23275800.86	156551675.7	154545445.2	81261470.81	92126007.39	39748015.65	35891450.53	29906229.76	26300431.17	67380539.7	69770129.37	49756486.72	40950782.37	132275064.8	6123369.504	29941.7334	33775.43167	31325.5404	32523.92062	216171.321	50235243.84	46149634.75	49565838.16	55130284.53	57257685.26
1705476	33350383.15	41294848.71	35247323.1	30405857.99	35559774.54	23030934.35	43271234.73	44125779.27	31070986.51	31476648.97	25167501.8	23344018.34	40600122.29	28439307.39	33224218.38	33563220.25	44834224.23	43203915.31	39802086.08	40696242.24	30625517.89	29725874.02	32327739.52	31735491.37	41302771.97	43830083.5	40982023.12	38828943.39	36725818.43	39287753.42	147775213.9	143205918.5	8705905.889	93719009.97	154366009	142538456.8	11771651.44	156254607	146622052.4	138172604	598249.8266	1694147.92	2293379.791	1163554.553	1009920.296	34092333.82	38803042.37	36201987.43	32783092.66	27355766.44
D-Glucono-delta-lactone	81965773.19	83334103.49	66838220.82	41861392.76	95152147.77	69413182.77	102282091.7	73474052.02	64365188.8	64957008.32	85216539.53	81154741.82	84469628.32	94491775.23	85792868.11	87171862.18	46419347.03	47358584.71	59621060.68	49766116.99	115655006.7	80290001.47	79373456.96	60696251.71	84913917.23	93512595.59	72661729.09	62575937.66	63439394.01	46093543.16	147678235.2	163130869.9	129294024.7	125289766.5	77541392.1	76072291.77	103592401.4	109572423.6	112893403.9	137605824.7	168797.5749	333858.237	1444233.694	515667.0353	259327.0977	97450415.12	80277701.94	59468688.28	58638570.97	91492204.99
4-Methylphenol	30677045.55	24584344.59	1760671.169	4455614.261	3107288.968	31500915.86	1908322.673	3464386.933	19126283.88	2397661.823	25387633.36	24536433.86	21323788.36	17670321.72	52205752.48	47299834.97	1127995.662	995074.1026	8197400.237	3674730.382	36477459.09	28660318.81	20851369.29	20699249.76	1205206.184	2288644.714	4236345.388	2101412.424	1407241.827	1730975.182	25072920.74	141915684.5	6373840.837	8032100.116	5893269.459	5374439.235	7028596.922	10230429	2881815.722	26439804.96	118818.7841	114966.1321	114912.6171	105493.6782	123537.7705	59724319.85	3109709.549	59993048.14	54906003.07	61586039.5
2-Deoxypentose	36094475.47	41725079.26	38318314.27	36093770.35	39540805.54	38133847.51	32832222.16	32329265.84	48102792.88	28783339.75	34766085.17	31335560.57	35940286.94	35845941.48	38979737.26	27483744.5	46215609.45	40429904.57	29724085.97	35778431.96	24524980.25	39574852.65	35505558.4	30061950.47	43075450.28	40369759.98	42254513.69	38844522.24	38006627.95	37269570.13	147488099.6	98913413.77	82988706.83	138580850.2	89582631.03	141235441.5	127020891.2	134313057.8	105025819.6	121555099.4	419552.8228	1137080.385	469036.6307	69675.65328	777595.8012	28177644.47	26083482.18	25823580.38	32439237.71	30768316.19
N-6,7-Octadienoylglycine	44681677.11	35479519.87	19409171.13	17545138.1	25427271.35	22167035.7	14033096.05	13437046	15726217.93	15575721.61	32989563.58	30553246.21	19391072.28	16611754.77	28410635.65	24963877.43	31192720.82	29459653.06	15608732.03	15752683.06	14716864.7	11830953.16	15519013.24	15920747.45	32162481.2	31282410.25	34981963.51	33568727.68	24746447.04	20328280.85	93706586.47	91121047.26	99167985.19	92218095.6	145898970.1	130764409.9	71130419.79	65828151.94	113787466.3	109235815.7	119472.1446	111249.3353	117523.3571	119321.3262	112925.8571	20105132.19	19945403.3	20255221.29	20089151.13	20573515.48
N-Acetyldemethylphosphinothricin tripeptide	45121974.72	61866038.43	35012767.59	29747088.17	38863892.87	34506295.45	36547473.85	36457410.57	30846993.03	30465499.14	44337903.26	36976933.76	42367524.46	35815241.6	47045611.54	47653574.28	31417169.09	30798331.11	32218405.65	29696869.05	35091945.84	37477463.09	37591240.23	31467745.52	33383057.78	37510781.48	34263743.65	41329095.36	31807674.21	51822311.62	73937982.73	79743833.01	147014346.4	108429121.2	104450214.4	92646875.12	86467778.86	73148004.79	110108179.2	117141041.3	147758.2864	178822.7581	169611.7507	182178.0625	138973.5181	40721842.52	40811992.5	37112752.05	44531315.7	36933639.13
7-ketodeoxycholic acid	18614818.63	14744424.6	3181289.744	3201812.869	1354665.532	1325919.956	2905521.167	2562906.12	9437515.383	9616703.942	1458846.472	1484086.318	521254.9211	380061.3242	6202840.262	5505231.817	12326024.39	11202199.33	1161805.51	1154025.448	5907263.972	4147045.018	16175222.81	16420927.24	3804028.43	3659920.555	9425195.733	8756380.623	6020265.646	4752663.804	4888712.208	4463496.83	40493022.32	36967856.1	60631734.64	55515518.8	81558428.99	70544156.61	138962132.1	120257909.3	302003.2327	241472.5936	322201.3355	271777.2703	253551.3184	10413244.2	10505300.4	10482799.17	10706133.01	10303129.91
4-Ethyl-2-hydroxy-6-methoxyphenyl hydrogen sulfate	43403253.64	35111572.49	35294001.37	30012179.99	44840895.8	37327025.32	28763775.46	24293336.8	19162179.31	18710402.19	31192523.04	29509749.47	36836173.06	27793754.82	32766634.65	28171755.71	37099761.95	37199458.98	29465591.91	28805321.56	25388407.62	19973061.34	21676917.65	23770630.76	72003269.3	68589191.78	46142006.67	42090654.81	38021877.56	33122379.38	39096678.75	38694398.74	141048176.9	134251899.6	62958666.96	52005592.04	66227803.41	40344773.03	36669767.47	36018630.89	46666.68853	46445.321	46741.31145	46935.79608	46522.75208	16355446.99	16917444.75	17880597.24	16586380.93	16753430.18
L-gamma-Glutamyl-L-leucine	18448779.79	15104424.88	22014037.49	20658108.6	7380125.157	5916963.451	3598225.501	3509446.143	17423964.34	18140316.14	14562171.81	14158360.42	20710348.58	17951026.91	6298090.083	7112510.737	19299000.1	18399106.89	15831085.6	15036184.49	9419626.783	7728241.274	21894897.46	22659278.23	5545112.608	5947881.058	27836169.71	26960304.97	15144061.39	13755155.6	55171477.03	53787756.2	28039900.19	31518217.86	59835967.69	136710223.5	40147259.3	40906077.08	20094067.78	21559855.37	81563.56822	51207.96516	42070.74316	41055.59597	46683.23363	16397819.14	16110938.55	16533787.22	16038855.72	17151306.87
Suberic acid	62052611.91	50348633.95	64312611.5	57350448.39	57249678.57	45748355.9	49911318.6	44745529.61	37555268.09	39494810.15	47524028.82	46938724.94	47430695.82	41979245.87	45966619.15	40532495.54	57132046.44	55781355.77	55066902.71	50591680.27	49564637.09	38235939.71	37543094.4	37468681.22	54424954.11	57627020.24	58057655.35	53491032.01	58934682.7	50170786.8	101621448.3	94841649.24	105916820	99540183.35	130695732.5	123738850.8	106645073.3	98861702.65	94699244.13	86753740.19	69867.23938	892259.6123	75178.91512	70304.08931	627055.8086	35728649.74	35458164.9	37442891.33	37173945.86	38170805.41
Methylmalonic acid	6306373.691	83559562.29	23037878.67	82509855.87	22447865.02	123773252.1	21213421.94	52080611.98	75615868.63	77929100.34	68406162.59	66123663.87	5373549.235	110000959.5	7983255.002	62227270.84	6318618.043	118242098.8	4265018.911	13206761.46	6753976.282	38573901.13	6639847.963	3546739.545	6464871.277	12276004.69	12270157.77	10501176.1	20145285.05	86488165.96	107756631.5	100437416.6	23831676.53	28016412.87	36580566.41	20584906.89	40291077.26	40859225.88	28092407.35	31697682.8	19406808.38	39981896.49	22689759.82	30205984.06	29510726.39	16883942.84	16950720.86	13645032.78	11966385.17	15364439.93
N-(Phenylacetyl)aspartic acid	24867413.75	19499649.47	16279129.72	14952058.1	25597351.5	21794894.34	10931569.85	11021348.21	12905642.47	11917557	10637500.44	10363557.26	25203234.32	21379287.96	28825349.29	25040251.84	18270998.12	16963805.62	17444334.74	16790151.29	9483819.767	7404219.613	18134834.16	17054988.31	30256008.23	34714238.18	27302689.33	23454283.18	20992928.87	18311536.34	34508018.58	32005782.38	76866283.19	73998198.98	126789275	108975484.1	97924001.86	76701859.74	93532654.63	90783319.12	38924.77679	36606.22945	54348.02915	38577.90639	57724.51068	16885432.94	17042404.9	18692393.11	17540069.1	18414451.69
Isovanillic acid	22408201.36	9009149.814	21005068.01	10869692.62	31802855.74	25360984.06	21573862.08	18927524.26	9090816.051	8900391.057	6216816.201	10348288.17	13455125.9	10084259.32	10241503.77	5582000.379	14829025.92	13878087.55	18154210.37	16016866.7	21955418.87	16395092.16	12731152.4	12835494.59	22986211.2	22431011.85	20657474.3	18986571.15	18163010.27	13261172.04	73528765.53	74858068.71	78412345.49	83805895.1	120412146.1	127147661.2	54089147.15	59871595.67	53065584.22	48080145.84	78600.09156	79123.89032	83451.62802	134055.4798	77678.69795	12558273.24	13124966.91	13109154.82	12646330.92	11976316.71
N-Acetyl-S-2-hydroxyethyl-L-cysteine	27362379.08	25547642.41	27691614.92	29138277.97	33501206.67	34424393.4	31412418.83	29898397.69	34293240.3	33404019.9	31514996.82	27641360.51	30492584.25	25482485.09	34582165.06	30585658.14	31673091.69	31580042.17	36808074.63	38496360.48	22016914.71	23257892.2	25991878.96	27169498.53	37161580.71	33237324.87	27160529.4	28033897.04	37674251.59	37544637.79	42258967.73	38970449.93	106660064.9	104984675.4	125827433.3	103051978.3	112739190.3	108968176.6	91528088.34	92808147.32	30143.60436	29274.83618	238562.4957	353069.9877	357467.9693	27758163.96	28190610.33	28649393.47	29811222.47	27813775.25
N-Acetyl-L-cysteine	38217368.17	31228164.88	40154988.91	36102805.98	53522004.81	49432950.47	15287088.92	12969833.36	11408176.57	10844444.28	12671934.44	11474450.45	30868888.98	24114311.12	13210457.95	11830147.77	26642446.27	24306140.2	29937266.45	30156163.37	24981680.84	19533738.42	17059016	15573748.23	60331269.23	57698005.72	35099162.89	34299988.3	56168109.27	45670707.44	83151603.45	77648306.01	103082844.7	105938560.1	86255188.7	76613933.78	125774803.9	114917073.6	63259989.06	61329515.09	40404.08886	44885.07415	41479.28232	40138.53707	40199.40817	23048895.93	23366817.7	24257315.08	23404877.15	23621921.94
10-HDA	82158436.72	72169513.42	38986696.26	34852861.37	64044462.25	57178877.52	30015992.63	25848254.94	35025914.04	38859779.16	32349614.55	32680491.36	88078772.32	75374396.69	56146087.05	56656524.02	42273550.23	37973406.26	26486471.83	31873879.72	38986954.36	36122993.39	40522004.25	39421675.83	67671111.33	67773859.97	60751048.05	63168732.87	48513863.81	42971728.38	47085625.56	39519222.04	126843541.4	88849444.54	119499984.3	114635453.6	96277944.96	80214352.02	35538065.51	29402469.24	424815.362	640420.5517	497077.7433	650031.7049	659455.1275	31655986.69	32498615.44	33770017.74	32896523.98	32148689.37
9-Hydroxy-10-undecenoic acid	21768655.28	17413985.41	68340909.8	61093036.59	63749359.51	56471179.61	91286027.93	81619003.75	20293171.26	20011247.2	26905973.48	25204027.85	76761665.92	64564330.91	22560946.46	21757821.23	20276636.62	17478696.23	64969256.85	64221368.92	67043978.38	57079410.51	21117538.46	22431122.31	35685034.31	36803751.83	57091924.27	42702348.75	72496032.05	58891375.51	83948727.9	80828846.03	33984629.29	28761083.73	66114786.55	60916699.4	120210593.6	97340897.83	45447142.3	30432498.92	162966.9015	407101.2987	66483.26159	284766.1829	316877.235	24655827.98	24993695.68	25901606.42	25193102.14	25232014.16
octenedioic acid	52638722.16	41999086.53	29534306.08	27294184.81	45673577.14	47397718.32	31559102.64	25286953.3	28867959.85	30643872.45	27467677.47	30856965.04	68292185.77	57569221.32	34764260.52	35227973.53	32605529.75	31947779.25	18248882.49	15545780.33	26909109.47	26250275.77	41438967.28	42605853.72	51509877.92	49691116.4	34338645.37	36117374.65	23065330.1	16752291.34	12433010.62	19858477.61	83197385.64	87713594.79	112847595.6	100807716.4	44106001.57	40293885.11	50975280.79	47287314.29	1411639.45	2160332.69	1630790.832	1820945.261	1915349.165	23477123.35	23396794.28	22397055.72	27537384.8	23066903.54
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid	41906224.33	33875897.43	34303424.74	34079466.37	76103994.49	62323715.7	80734326.24	74294891.09	11770514.96	10494314.83	82171857.35	77524751.62	63096707.81	54034941.77	12737613.81	11951325.67	26367650.63	39723724.6	29755013.58	28797012.26	45071758.7	34884214.33	13591608.68	14612967.32	115528766.7	111513406.3	51641890.25	48888535.74	31864291.37	28278198.11	4078382.92	3581985.119	13167346.03	7406703.124	3945110.834	6702171.722	3352809.524	3844854.673	3466081.016	3320419.016	65573.75548	58360.06822	95331.55511	79605.12926	57944.3441	40014705.34	40927020.28	40479309.72	41349164.05	38654313.65
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohexanediol	28690820.93	24329315.81	39230972.13	33469678.37	50639482.94	44812846.2	40885803.78	29317455.4	16551672.4	16991865.67	6343534.276	14787692.42	47853969.76	42618150.55	12962110.3	3660612.931	23584325.74	21968515.84	33756312.95	32662594.86	39667044.93	3772472.567	24693208.35	24502251.71	33630491.34	32614460.06	47729281.42	44397793.26	44725989.53	37442449.28	37461398.34	36821318.98	44038387.4	44415594.38	68627964.93	62345232.05	111372166.2	101115341	32431679.17	30009502.69	73747.54596	60242.72191	80241.28678	47265.30663	70542.23201	20032480.67	20734601.62	21164005.12	20990674.42	19788725.4
N-Acetyl-ala-ala-ala-methylester	35361358.14	27653230.09	27000724.03	32205944.34	38958309.77	25772989.84	22387883.18	19152825.06	14297856.11	15045015.43	26693691.67	26535620.55	33361776.95	30637316.86	25835497.68	23217189.96	24370146.9	24641057.81	22999055.02	20613765.89	21770295.73	14549426.18	18006201.92	19573826.96	26613787.82	16921409.31	32250473.78	23750746.79	24865278.8	19384993.87	55955770.25	54368354.85	55513208.75	94687819.4	57057134.52	109992946.1	45828279.43	64884052.36	84089280.19	80453054.52	148305.0434	109217.0151	140453.9177	128915.4774	110929.1723	16175485.68	14514831.3	18320583.01	16448861.15	22668134.48
8-Hydroxyoctanoic acid	60955719.23	50140325.24	58005407.65	50325152.96	38563150.14	31916788.75	56908699.27	52704022.57	44391187.98	43705597.95	88747399.27	85386531.34	26874244.13	23151715.97	96199884.66	85024284.38	71575250.36	67505554.44	58902745.21	58042783.87	22457884.13	19624546.56	17410686.82	17811667.88	14785805.57	15062818.89	113381096.7	109162663.6	68137726.78	56476827.53	16001954.45	15768386.05	19458029.65	20683357.74	68380844.71	63701592.87	44574085.87	39225854.11	32167198.11	34098820.6	540242.1594	975828.9762	659275.5974	702350.908	707814.4597	24457894.61	24595370.79	24286569.67	23734223.01	23995033.87
Cyclohexanecarboxylic acid	75078356.01	60161596.29	35601057.75	25734562.97	45771713.49	41244839.61	33322431.71	29280976.29	20766720.56	25997205.33	22674688.72	23571836.04	43767948.61	33665800.02	25530291.72	25999358.38	37064104.25	34485279.19	25378924.11	20701095.69	33187370.97	23742964.95	45980167.75	44265409.05	53573373.05	53591670.06	65200643.29	61517372.86	28326440.2	23500376.39	89059844.12	76617479.66	106339480.7	99193114.29	108651799.6	99170515.47	85568853.85	82856069.05	62758450.88	56019647.2	254790.8994	279576.6064	264324.6897	257544.6247	302348.9546	23457451.66	23477522.52	22936867.05	24747851.81	22985855.82
Naringenin	12276500.7	9117808.41	9663141.852	8168574.262	10231507.19	8067175.202	47105363.89	41365449.23	10661637.31	10777123.42	108261322.3	100313441.6	2064499.474	1627470.968	35518554.81	31238562.05	19680595.77	18081901.32	111022571.2	99324611.6	13908674.93	11741704.18	4105459.041	4034206.646	7910465.62	7655112.143	16007668.15	13957478.21	8847065.78	7146539.124	18938947.72	17464262.27	38025410.32	36310927.42	17368740.93	15373754.42	28781512.53	24245563.04	5731059.789	5400944.282	96885.64988	82238.23426	65606.33396	61360.32581	60196.97967	10879167.35	11078988.84	11391374.27	10915851.47	10991080.54
Tauropine	22411399.55	22712174.36	19800797.82	19933449.91	22291355.11	23007378.07	25467722.67	28526813.38	16133302.99	18635775.59	27161395.96	30914807.28	21010099.56	21357897.59	23643828.16	21167794.11	21727129.14	23165293.35	20406768.38	18838406.12	25054004.18	24338687.61	16782909.04	18408083.27	22619604.67	22920275.38	22300498.93	20268505.27	18927871.09	17256397.53	106443560.6	111102256.6	83265230.61	73987283.88	71937807.87	76309624.05	64367772.32	67835647.24	87205239.97	88872699.52	33785.67615	51547.92653	37577.62543	36987.02598	42180.88178	23332871.23	23846641.34	24803235.23	24305823.3	23793090.26
Isethionic acid	64459640.18	4208163.446	65554564.8	3511913.46	38862716.37	34985289.69	21177847.31	69367994.11	44480746.69	32082064.3	64961461.07	79622942.39	50788049.18	2458060.919	61533444.51	3508908.431	63579031.31	60967746.14	43121297.57	69849306.47	70354501.94	34449033.39	57462434.21	60313652.07	45837192.3	54371009.9	65473514.66	75222657.22	50414294.94	63800493.06	18616569.95	32342433.06	54112927.08	56582926.32	101332831.8	7719574.639	64541999.93	74271758.59	14601915.95	89708154.49	79294.39497	122255.5564	101016.6987	174006.4892	206692.4531	95024326.58	98114539.68	81639039.77	107949106.1	74924300.22
10-oxocapric acid	29943822.42	20512044.73	58832887.34	45075791.04	70644691.84	54880101.07	98902179.16	91677805.15	31652675.16	38508631.37	41105377.59	43744212.3	105217097.5	84356155.6	54701679.02	45329952.25	16093900.25	12432942.95	57991611.53	67037478.19	48015240.29	41590500.22	27814294.84	20550061.91	36527004.69	31345525.05	49148574.66	45918145.64	67660751.2	53009135.31	64017714.7	81249972.3	47421973.56	49514819.85	35426060.84	29228823.67	62123177.85	47664101.68	14862686.32	11699688.5	602885.9239	853806.7303	750101.3027	815405.4412	1039726.389	27585570.58	28843083.89	25692412.19	28451409.9	23266410.45
N-Phenylacetylglutamine	34918896.73	34694839.4	31463865.71	32174165.47	13394464.22	16397119.48	41041318.68	39566913.97	15542806.08	13934447.64	61344332.2	57492946.66	13452343.64	10704604.72	55506391.53	51174361.06	10739131.65	11237614.33	26527571.47	26015319.05	34255495.94	28383879.95	22372215.4	22100783.9	20621246.75	18088805.51	32129585.63	31353548.27	44354779.23	39809539.34	87832383.24	84769759.8	106299712.1	94293150.05	77001847.69	63417865.91	100552586	92404966.3	90793906.66	87724562.71	39171.46593	36077.18718	51051.88514	35632.0712	35017.87981	36504139.46	36381323.39	36562449.91	37544009.67	36821133.62
N-Acetyl-DL-glutamic acid	41899491.79	40270849	31655430.7	28978103.97	30681314.16	32764660.55	19707843.47	17831606.36	19656363.81	17806321.43	14490632.51	12432673.93	22455883.23	20109582.84	17319910.03	17321669.36	42289135.83	45160977.69	28248037.8	21617212.27	15229743.09	15679778.61	22628609.29	22125659.18	32281421.86	36062603.69	49013337.92	50019374.82	37611315.77	37896522.44	46111330.29	39529458.07	51277336.06	62685858.18	52401559.3	70870426.34	100586493.5	95481701.57	46844250.59	50735675.34	103153.3653	205748.2562	163678.2931	240070.0273	66068.95513	21498970.39	21366918.56	21585408.04	23275507.72	21969286.64
7-Mercaptoheptanoylthreonine	9648281.472	7795061.787	7397985.247	6007352.782	6658137.233	5561405.726	6772952.193	6345901.946	3504543.191	3329922.004	5744259.141	7930091.11	5703877.806	4608587.547	34747575.59	23480550.08	5588572.477	5401124.187	6193530.332	5806901.154	9172031.202	9012518.899	9217623.479	4775040.162	9492081.49	11475803.88	8195626.155	8019025.677	9130063.499	6957382.817	43234360.65	40105482.33	83097597.28	71216448.45	77550158.43	66201089.25	60611967.17	51263941	88752264.65	92257837.94	122970.479	84996.60272	111362.7059	118264.7837	115065.0806	12753913.84	14147460.27	11117877.94	9059592.411	6962288.604
4-(2-Aminophenyl)-2,4-dioxobutanoic acid	59224668.4	47424991.75	58101991.67	53305205.27	54676083.59	46426769.6	45899164.72	41826435.58	37182366.37	39524716.47	41144750.71	39481763.07	53557615.5	42152660.54	50762676.96	44408800	61847720.96	60142901.37	46270908.03	45662090.32	15621876.33	34358084.48	42929227.75	40929443.92	51920614.5	52700266.34	57273949.26	55625814.12	57578638.92	49369407.2	110113165	108360793.8	35447594.03	33500719.21	43823377.4	35466280.81	30348128.78	25519057.3	29901613.7	29213894.81	115318.9916	62876.96077	241456.9501	365577.7677	478192.0452	33127842.93	33423773.19	34228605.3	34751647.13	33810157.47
Diethyl tartrate	50619910.71	38670747.83	42092558.01	37275280.6	52627178.26	39917432	28631146.87	25713466.92	27555985.46	27170845.02	13571757.67	13705083.56	29106007.4	24671385.34	28646712.28	26019172.73	43512950.42	42291805	35899566.98	33508036.96	30640126.88	23199425.84	35798056.46	37247927.81	46937314.02	47825002.99	58592383.46	56075726.03	33575116.78	28762091.15	98642071.45	93497877.04	104078714.3	101018192.4	73578779.7	64033122.21	71217999.35	67384846.38	52539412.45	51000728.41	328334.9543	351777.358	108256.0876	96256.19718	97568.87197	24457851.29	24274672.51	24630173.44	23815974.56	24989304.32
2-ethyladipic acid	36035455.71	30451167.01	32576777.09	31467130.23	26370199.03	22681126.33	25227830.15	27458303.98	55152923.54	22381156.88	26209053.03	26037557.12	28056492.55	9804455.678	27222413.13	32011140.37	33067384.07	29709627.47	23260469.66	56792427.89	28414848.64	2147803.122	28726551.49	21618779.15	23125288.52	26747245.88	29432107.24	36758890.34	30098457.95	35720675.62	50077545.47	70609980.27	71127627.39	67144566.39	99571932.39	78858283.53	78059560.79	61263261.35	57666933.87	63641815.92	83423.48074	766804.1509	269707.9119	76640.87833	579837.6879	23628388.39	26530205.18	24465823.59	22951208.22	18014855.56
N2-Succinyl-L-glutamic acid 5-semialdehyde	28247783.96	57007496.25	13525274.54	40832834.07	20308815.19	37557176.93	13206569.47	14270662.51	13910808.28	20214439.06	51510171.24	39902496.66	29707956.13	4629590.957	26236617.19	32831832.18	13713735.02	18160558.3	8474817.102	10720807.74	18347773.56	2618797.21	22750399.24	19994595.25	25645490.65	26280712.4	24440145.65	22769664.47	17475988.16	16897367.71	80169649.06	94949691.08	109252947.1	104575254.5	77904362.28	73629662.98	52210012.36	42697591.83	64893872.34	74407564.96	105976.0251	26465.46174	47668.12605	38836.45315	31094.83802	19727594.19	18411523.35	11766371.21	14344656.49	8134367.953
(5Z)-5-Decenedioic acid	950624.0947	11499062.21	15704002.3	16772170.32	24782398.88	19845358.06	11767540.86	10991516.76	13906033.21	14223039.95	6373564.352	6324937.238	18831418.64	16176338.29	22171205.17	24319336.31	17631735.69	18097457.45	13818010.26	12748397.61	12086080.19	11516708.85	9630948.999	10379409.64	41600919.6	41356929.9	10220254.21	11511764.42	19053691.18	17919201.51	42186409.6	40577950.03	74540594.61	89025485.71	25292712.57	38342056.55	84544537.91	95311819.32	80942172.42	86171703.23	766978.3834	2241830.358	894128.6404	1198688.695	1546529.933	20770599.57	21221082.54	15756943.17	15645554.5	17751120.46
Quinolinic acid	63869695.09	55319772.34	43148312.59	34477971.26	50973195.43	38058885.03	20165463.61	22084534.42	25888949.04	23615907.33	10122477.35	6531121.596	31063069.85	32342952.65	14935039.6	12865661.57	65381000.77	66961917.96	21910205.89	20514115.88	24767119.37	17422085.23	35454885.04	44602780.88	49290504.55	50539482.15	77254091.69	67865880.3	37538832.03	38493193.47	40706806.43	49512038.14	13623163.71	33372148.09	72998594.33	94680931.64	54191812.73	86923972.79	37181942.43	28991588.5	34870.81706	37827.86651	34234.22518	122118.2323	33834.95712	41043277.19	37314795.03	38236727.84	47035961.94	45144800.98
Linoelaidic acid	262138.1168	492770.1988	177556.3019	159111.4828	107162.7197	109401.253	186620.9755	96764.19266	98782.6049	94996.58416	228932.8253	320621.191	183016.1748	312302.4495	252550.2382	167197.8132	147858.9815	140207.5609	140374.2553	1488049.132	306732.4314	182289.2356	596332.9921	745786.0043	160088.1042	166241.5459	163105.6216	314918.8049	140125.0953	139393.8691	567994.104	633708.9376	911334.7123	671081.3312	876201.4036	712543.8364	142717.7349	87085.38272	3037458.963	1804711.254	292099.3684	92696.38861	153375.5982	158612.1684	167346.8789	62363531.22	68706780.47	68195182.26	76258672.12	58090696.93
(S)-2-acetamido-6-oxopimelic acid	16688207.69	12114741.52	11410147.31	9994612.942	15036107.01	13969744.7	12119386.89	8909651.217	9445896.594	7492509.132	8964172.801	7191727.994	15683510.29	3708845.915	14441947.4	9710246.137	13568852.61	11283495.99	9327872.014	10347225.54	7535008.206	1531368.531	7399022.088	11041793.65	17318212.59	12432283.76	17711609.79	15207071.47	12560605.37	10003439.17	46281638.91	40992703.59	87830045.74	71313282.57	73540651.37	55986634.84	73901302.46	48872020.39	79519869.83	67425520.54	32515.00636	38215.91769	37845.81116	37273.72655	37536.86712	11498017.26	12660811.27	12604581.51	12686826.44	10280196.51
Hydroxycaproic acid	42769144.69	47264657.32	48205469.4	45451262.71	41916100.07	44101422.35	37241340.11	33416887.78	43176125.02	41240180.54	36256009.43	37132845.84	54914831.59	41811177.4	36649901.72	35453698.67	28053009.59	29092899.23	37614752.03	39353839.82	37974563.85	32375255.34	42235526.13	44771841.94	44632618.79	43991508.29	57452165.5	59394548.34	54567962.43	52401811.79	15111255.76	14632922.86	56022030.07	49224162.15	89855219.63	79009776.72	82155914.25	69485717	43373068.57	43001582.69	521591.8914	1373637.79	821143.6877	1018192.292	211356.7021	33449245.98	33990120.64	34151553.25	32275252.8	33230764.89
2-hydroxysebacic acid	31868070.01	23836414.61	47933002.02	39852037.2	20666427.49	17469126.38	55433803.44	50408325.73	23337289.78	24272251.84	85519516.73	82025492.71	12121039.8	13178122.41	55827706.39	49170142.91	33498596.84	30424411.6	43564807.38	42456360.36	18868907.18	15020252.51	14755305.15	13058677.39	10090094.15	11720643.94	74673370.57	66269655.23	33528256.44	27549437.67	21687865.19	14012879.46	17105541.76	16572264.9	35572727.87	36036522.47	22186579.09	18324791.76	18131173.37	14660669.35	331684.4578	220051.5351	285275.7827	248731.3829	223081.2796	12745367.36	13000364.72	13237509.5	14618689.53	12756662.81
QV1MVO1R	23882723.45	21684354.43	33571562.48	30373176.75	23707031.56	21885642.14	21795290.99	20755304.05	14547458.24	15494097.03	22711392.62	21383900.8	22322166.16	19408464.91	28691081.06	27626593.45	18063169.15	17063049.69	28891158.96	28788945.08	23546934.19	22396643.76	19179350.58	18856477.32	32884484.99	29153810.26	23256899.91	22284921.53	32935019.64	29615685.16	84685727.49	79152301.83	73518224.59	73519282.34	63481803.38	31751636.96	81706380.98	74446443.55	55393886.93	52078102.71	1960719.905	1033480.466	1753349.174	1473617.966	1341564.824	21228430.27	21357394.16	21389274.39	20640251.91	21106050.98
Ferulic acid	43743091.55	32820015.42	43987187.39	38960958.54	22730914.04	17672714.33	37167948.36	27971644.49	21330246.81	21520792.38	43181424.8	30096302.23	24967885.38	18357562.8	32141519.45	27311283.42	34877576.86	35017443.04	22971121.07	19859860.44	24330416.64	20236338.6	24279273.02	24453427.25	24665320.54	19706493.59	27850908.21	17425773.58	26101355.94	27521421.11	36398116.24	84551022.81	3992893.65	6475435.708	6587348.981	79975742.52	6362305.538	5958035.478	6858351.515	3258389.935	502025.3862	582779.0605	578048.8045	619236.0956	543325.0103	26217137.09	25017522.89	19989815.28	19384750.49	22080626.47
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid	29801345.33	33777982.06	41497021.59	42768607.36	20663008.01	11782964.65	73367766.01	62586513.81	20433932.86	20618009.28	80981703.3	85594463.88	11592276.18	7145559.04	60945269.43	53591950.12	36434641.29	28525808.63	36929021.37	36067602.7	18253817.68	13330048.19	14219193.68	14516480.13	12947258.85	11729671.04	66975388.69	61550917.45	38483518.05	32089703.35	3417870.41	2241571.091	11814958.34	17189981.28	31000082.64	36743619.74	29452907	17854857.12	8151545.117	4763680.292	515623.951	46581.45593	530344.6283	50300.36561	373643.0954	13637986.96	12903500.11	12315927.52	13014074.23	13753039.6
5,8,12-Trihydroxy-2-oxododecanoic acid	32890312.14	26413347.13	36429802.87	32486303.57	22846257.82	19902576.01	18619465.23	17086180.05	27447647	27109182	25371415.06	23615153.23	17143985.82	14370287.63	83612843.92	75448242.67	27568245.4	26809301.59	29754575.32	28979354.95	12761959.17	11370133.77	21699240.99	21336825.39	10893537.28	8448421.737	49027054.27	45818740.56	33498859.11	27926384.25	6454562.632	6500154.794	8586968.101	9390671.438	32315775.44	29386617.73	23435514.06	20249544.65	17007466.64	16506202.35	486581.8918	450523.1258	420491.0242	435662.1759	391949.8667	11313812.7	11456310.39	11915107.34	10901547.82	11622920.14
hydroxycitric acid	18130947.21	25298481.56	27079637.01	25604837.84	24561997.29	28880412.4	27800690	30448422.19	18766144.98	42948634.68	17827936.36	12412420.41	21630914.9	25590693.34	27586467.21	25630555.55	27382129.73	26986663.64	26760257.56	34327300.57	23157284.78	38912808.18	25415240.38	24641795.01	21579496.15	21267480.53	31583609.27	24884515.77	18348027.93	37178004.94	35370446.65	35275319.26	67904029.52	41335999.4	73216030.96	78204215.49	110905680.1	96795206.34	45390291.86	40269286.67	59500.63123	129965.7354	72772.92708	86674.65272	96932.16594	38454092.86	39367239.49	44706560.82	49675948	37949370.88
3-Methylglutarate	35401058.79	3832348.609	28206563.08	21571098.11	32213427.83	18721570.06	20799334.91	14574514.09	21793632.11	21830651.53	11157252.22	2027677.292	22521024.92	3606774.317	29465122.97	3558204.864	22242870.87	23299878.37	26614894	19968033.18	26372295.77	3311819.382	25358618.99	25799078.79	20805610.11	24582376.13	34188140.26	39094359.25	38282572.25	32118883.94	50649216.34	42902016.65	78802411.49	80906605.8	65976497.76	53269101.36	81081291.28	71972359.94	59563232.05	71037008.19	189439.3592	1670337.416	100493.0659	221048.336	1255275.007	36432738.44	37416618.48	35219469.85	34923888.82	33265611.69
Acexamic acid	28629778.71	24027328.48	15698308.68	14439441.01	18524219.02	16210220.78	18845462.8	17647393.38	10232281.83	13220651.53	23471652.33	22818046.54	24175030.6	20526368.46	19939379.58	17922577.28	16865338.83	16077869.54	12705070.92	10674656.96	11315436.36	10181157.49	14509886.08	13650025.75	29968697.99	29472235.73	29174934.22	27067079.74	14860858	12843562.64	34370700.93	36431810.37	80603686.4	78308154.82	44455787.67	45323438.06	49113687.32	45875695.23	51365663.71	48449502.57	77399.60289	439762.8717	90922.8756	197269.1104	41428.97237	14626727.3	14590169.82	14518423.09	14054005.71	14580711.48
Arachidonic acid	649653.5806	598467.5639	494707.4438	484608.7319	499810.6387	443969.0491	564491.4267	554099.5376	458461.6572	508305.1765	565390.6625	510627.3231	412891.2671	496138.5041	661532.4948	537438.2945	350483.8215	383402.9935	583025.6945	719366.9454	495110.8741	452099.7055	559166.8298	527381.6696	423269.6979	480785.6001	487418.8775	530671.5839	500202.0781	514044.3935	686318.3409	760904.6461	570338.0149	623478.5047	761216.0982	614225.1957	592497.7059	564792.5023	751637.9438	600986.5953	448403.6034	588000.2857	473957.3726	476136.5274	563466.7319	71711942.33	70968895.56	60644746.6	70329015.55	63259270.88
2-Methoxy-4-(2-oxiranylmethyl)phenyl hydrogen sulfate	12347631.53	9834362.123	10125364.5	8140251.638	8007577.014	6568131.757	8981431.48	7663775.918	7782986.55	7852093.401	9747081.254	8516675.22	10285674.28	7978887.513	11698782.82	9996818.872	12417218.71	11128843.77	5648025.378	5469983.991	7389333.344	4957140.61	7077157.561	7867567.924	8027007.016	8760329.205	9085235.145	8752621.605	6751452.043	5638843.221	42634976.52	38395423.51	59151606.72	53471705.42	77821681	64811936.24	28515637.43	22240086	64009882.78	57393383.24	137655.0284	125296.1344	138508.5606	128897.047	123662.7451	6628782.665	6464109.052	6007794.661	6072697.501	6326837.813
N-Acetyl-L-phenylalanine	29802086.2	24127392.84	18957464.05	18050613.53	14885704.26	13257465.53	9105049.855	11618693.99	20055575.52	20690353.91	16530106.43	15695940.78	14318814.56	12445544.51	25101660.86	20883903.2	25214528.95	23726715.89	16208482.73	16122937.97	9306375.045	7396074.306	18007259.07	18277355.27	15643071.07	15960494.15	27753628.98	26082566.94	21617872.48	18086001.04	14427667.86	14681425.9	19037422.83	18234349.9	77997837.81	70087361.96	31687854.1	30666259.19	72630977.95	71459880.72	144164.9187	189685.1667	152078.7261	158064.3664	158127.4729	13121422.17	14176086.88	13540650.67	10842059.82	11558211.82
N-Acetyl-1-aspartylglutamic acid	12300082.71	8435588.513	10071160.17	10336870.06	15630881.76	8262991.065	10152901.05	9375146.969	7471327.493	6303265.178	11047736.99	10458136.85	12945736.19	1446858.176	10170772.39	10566765.18	10357791.57	11105866.58	8823656.736	10096865.01	7342536.13	2915297.864	8282125.959	7999368.443	18379595.09	15171444.47	15557120.38	10286933.96	11163086.75	8255245.088	24703767.66	23405210.5	75404727.17	75312747.6	47031699.13	51054619.02	37177767.1	44258700.61	49831350.1	50283137.41	52036.67054	58629.4622	55310.93392	60045.29243	55724.52387	12955020.72	12000900.59	11504676.78	11388775.65	13483977.36
(Z)-N-[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]-3-{(Z)-[(2E)-1-hydroxy-4-methoxy-4-oxo-2-buten-1-ylidene]amino}-L-alanine	25778461.7	21181040.05	22118724.17	20085031.1	31366133.9	26569032.35	15785892.62	14429678.51	13997124.88	14184177.93	17987576.98	16709193.53	23841156.29	19985422.71	17638895.58	16010176.24	18596248.21	17318773.79	18749841.98	18374582.69	19328453.93	16653340.1	15857461.47	15888633.83	30677652.57	31006297.53	29562879.67	27647740.11	24772743.88	22142391.98	58293808.78	55270808.67	76110606.22	78268540.91	62259013.44	59833792.6	57060004.82	52445641.48	62624010.29	55971226.79	63960.29054	55409.54607	63773.45462	58083.68557	57035.50185	17869666.81	17727686.99	17786232.49	17025673.97	18009795.09
Cladinose	58843597.86	52528907.64	49936265.34	44712614.87	20882030.37	23289250.83	22489381.05	21170612.9	22359980.62	22281554.83	16875600.52	23020866.3	21211584.18	23987385.52	23836426.76	19782677.58	46451363.88	46635816.35	29774418.43	39137071.05	21406529.83	23958968.38	26861685.65	25587637.25	27711157.73	26252400.67	47722827.95	46327335.63	33918672.63	31029225.35	57602251.53	54505655.8	57305444.32	53946990.6	72680227.62	56982012.8	64982226.61	59690004.08	35322440.51	33789264.14	74699.22497	146662.4262	71382.99455	99764.99	147750.2924	20024477.78	20637671.27	22102849.26	21690325.75	21164401.11
3-(5'-methylthio)pentylmalic acid	13886665.09	9125883.412	8200510.152	6740618.798	19045982.74	14036342.26	10694693.83	8693726.989	5448958.575	4944355.154	9759560.305	9100937.265	10725387.29	8035407.574	7153859.069	5909939.203	7999721.408	8175079.344	7851759.477	7630624.511	8510387.287	9078934.834	4611715.939	5016643.488	15765787.07	15084858.52	12913944.77	12421558.01	10169831.16	9010406.944	49508260.29	47564824.91	71417320.86	62413496.59	52241850.05	43018061.69	48499941.93	37394432.94	48031937.74	46796393.56	83835.97478	101911.4037	89662.30863	91836.70722	95932.83985	7140820.55	6797013.13	5460043.524	6796456.031	6291086.325
DL-Mandelic acid	12926284.49	11090420.37	18591232.14	15746064.74	12889810.03	12892671.1	15772926.2	14548874.72	10526550.02	10689052.97	17344423.32	17872456.99	12282856.15	8760884.266	16508460.47	14331739.63	10742143.73	10470025.42	16625020.25	17071149.53	13355715.12	10475697.29	11378015.01	10987457.51	14260349.19	13168062.74	14724413.97	16514809.1	21387250.89	18099379.31	36210203.05	34424083.1	39785026.2	62534521.61	66703002.51	68117958.7	73206550.08	70271338.72	48657534.34	40087549.87	404041.0422	272764.4367	321358.623	348335.2693	427485.6495	11151698.38	11115071.95	11776700.85	10775941.71	11851248.72
2-Hydroxyhippuric acid	28436930.03	21805155.26	26256054.51	22565264.47	34612036.69	29208869.9	22442988.59	21343580.77	11081158.82	11138856.13	19830174.1	17594648.74	18781903.43	15568805.69	21672151.69	19072522.55	22126229.7	21321411.03	28865454.56	27894669.25	21525759	15479064.04	15133051.84	14887803.57	51419982.26	50737043.33	32636422.73	30708900.34	34402625.68	27228073.3	75902828.18	72669324.77	63353283	61038620.43	60104294.55	59480366.4	69557519.04	64319031.7	54311139.03	46599687.23	45348.92539	38203.99028	43798.21122	41620.33515	41251.55839	18112860.17	18891208.97	19520365.64	17173521.19	17908952.02
4-Hydroxy-3-(sulfooxy)benzoic acid	8477176.663	6045473.249	11321459.04	6260083.793	8816290.75	10616981.3	6677460.474	5519583.081	3492199.09	4169917.007	7939014.614	10744888.89	7270834.516	6480257.739	4552716.847	5444157.094	7472700.357	7187279.196	4779051.164	4289644.721	5862389.265	1597086.032	4485375.061	3905636.28	16482205.27	11240491.8	5221740.442	5622074.716	12249662.04	7301719.226	25661868.33	25537124.72	39736617.33	36590093.95	37038828.97	28885406.33	71136174.74	59894223.63	19389693.25	20397232.93	25756807.13	86300.04018	25667614.4	80807.23466	22840857.03	3106399.247	3441972.7	3967367.736	3306245.911	3294484.277
2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid	1286652.819	1111243.085	1293379.813	1049334.46	1116040.197	958779.2934	1056591.089	930889.3091	999520.6713	918552.2032	852314.3596	779508.5409	992047.1574	826357.2452	941711.8708	885279.0061	1258192.191	1284102.067	1057665.444	1001232.349	739562.2947	664855.0143	692391.4993	738240.255	1189352.737	1109644.221	1460824.14	1283491.091	1132874.936	999479.4152	1851339.771	1857241.67	2218166.298	2452201.84	2465350.296	2484117.951	2578919.506	2622026.688	2308628.165	2318006.276	58183.54176	115247.8814	78333.01729	68576.60818	64441.1886	64506078.16	65106489.81	63097652.7	68307413.8	61796606.17
1704069	20972947.98	17121374.07	14333108.69	12604865.21	12940312.15	10992640.07	12245486.52	11251957.5	8331454.67	8888177.977	16241897.24	14680939.82	12129506.27	8708484.762	20558868.1	17238833.34	19827276.29	18745175.26	12906422.59	13432820.24	13243251.45	10022650.27	10052677.4	9994881.947	15441537.17	15788853.29	18486484.67	16949512.69	15926667.43	13427480.61	56132343.35	53016283.07	58594990.82	58030714.61	70563480.93	64295608.4	59940616.25	45222516.59	55035125.26	51031530.07	92252.64101	47783.78719	98650.96704	59072.84298	92558.48517	11506466.26	11907427.71	12981914.67	11957926.73	12109999.51
O-(3-Carboxypropanoyl)homoserine	16817170.12	14099248.32	14331854.88	14163006.58	19695140.09	16065763.29	11476766	9403501.674	9137581.532	9161052.211	8419540.14	8989308.766	15242867.65	11214634.51	9787792.835	8308066.609	17638524.06	16119992.4	12918358.97	12893146.14	7683266.221	238054.584	9291440.409	7562365.613	18595475.25	17663423.49	19116508.36	17851703.83	19103432.22	15215880.49	28507733.22	29640418.34	67753381.51	58550565.3	68177782.09	58567913.98	68353949.43	53166091.44	46878194.1	46330657.73	34277.35526	38206.50817	36129.75146	37599.51284	37326.41798	11126277.22	11007068.04	9562562.983	9925420.158	9912572.225
N-Formylmethionine	25886221.89	20602822.28	17364167.85	14390186.6	20986423.88	16932328.18	20860993.22	18053648.21	11254787.45	11817020.92	12809757.83	11451598.19	11580093.49	9370889.881	11822802.81	10259104.34	16859170.93	14790591.86	16026780.97	15653214.56	15389163.31	11032066.8	14686414.34	13076867.13	21257772.72	21090241.26	29165895.83	30069873.97	23874832.67	20882488.77	22164409.35	20626778.51	62682894.19	52687079.79	65825240.51	58012943.14	65543614.97	58875706.4	33969827.48	32072287.61	380252.2909	51264.4903	50694.21458	46282.26383	2010951.59	11670150.02	11740534.27	11730334.8	13380381.06	11690596.05
3,3-Dimethylglutaric acid	25739958.72	21470463.37	3645378.963	4738303.816	57919395.92	47426565.94	3436170.567	3066901.222	17373036.3	17137236	2635835.985	2406418.14	70910935.03	54953559.76	13024045.52	11664445.96	33998168.32	31782828.3	2867317.48	3029960.12	2637234.33	2081817.944	13323950.79	13082075.96	51277163.5	49291150.84	7117787.695	6234590.627	4612245.358	3664910.494	5453446.846	5725581.058	56661657.82	55502414.22	6469868.962	4934267.016	5711428.252	4719039.704	16288817.16	10195903.54	706435.8315	37646.4718	936259.57	1106379.553	1147161.56	8876013.937	9120988.815	9567331.855	9705121.034	9198177.704
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate	24863747.13	24407143.69	13000717.31	14521016.41	29671486.38	23316897.79	12187139.16	17170493.9	11191559.27	8756509.863	16855376.52	21573036.25	23584024.3	15115986.71	16377990.08	19168797.12	16884630.81	17236947.67	10102262.98	13200555.69	14049403.37	10892248.35	14904609.28	14488156.29	33662922.08	42194191.43	29175020.69	26519618.48	14648772.49	12417384.28	31142507.73	28566224.71	69878326.06	68961852.71	41458695.37	37697356.5	39093283.14	34988043.48	50970787.07	40592345.15	40013.44989	33292.25829	39024.8189	35146.1153	34154.7489	10047367.57	10796403.23	11246294.07	11224859.07	9851990.678
N-Acetyl-D-galactosamine 4-sulfate	18878107.87	20637234.26	9379405.965	10405239.66	17013094.57	11815190.41	10372174.52	11924920.27	7886265.973	8221674.856	14264115.4	9370278.615	14884506.9	14670514.66	17221388.67	20511058.63	10169015.9	13128389.09	9692835.995	9402550.446	9899421.674	12308336.98	10732057.67	8957325.881	20017882.19	13268208.94	13710438.65	13429848.01	8243553.384	9502032.275	34239018.16	54702659.45	55215704.23	39487186.84	41097169.62	46084440.33	42232235.76	27773524.98	64152254.21	62677486.69	49805.93356	50433.20026	48730.51394	84692.60634	47102.63014	18713812.74	13921189.15	13562877.14	12282030.08	23063578.42
H-GLU-VAL-OH	20956575.23	17188631.53	19786398.38	17979694.21	19195956.12	15957629.92	21398751.46	20210428.5	14566852.87	14475630.05	20643889.26	20186200.3	17996638.3	14670354.75	19362512.04	17878108.6	19590119.69	17885041.02	15901209.55	15129817.48	19354654.36	16337785.01	15141892.16	15756546.82	17244175.89	17095050.21	20633405.32	18374391.19	20279108.64	17804809.84	36454903.54	34179126.5	37637306.01	37795708.79	49447379	46467598.86	63436255.01	57708583.67	43811034.77	43358725.92	242264.1811	236245.4171	215721.3264	79688.79028	251365.9984	14095047.03	13974532.79	14392166.21	13713384.08	14641267.83
1780537	18769741	15368709.26	21043348.65	17481976.95	43789176.37	33774529.43	8102746.546	7411294.081	8761234.808	9308438.119	9147568.538	8834213.971	23957969.35	20490396.53	14990316.75	12844854.7	8822774.527	7683418.708	14617815.38	13161655.89	8457405.588	7694523.521	6938853.038	6938979.363	36724527.67	46901711.65	27762662.72	25371306.83	28139524.72	24528273.74	4492759.241	4969229.046	42157047.54	41316018.9	15624182.39	13484165.97	64989365.25	56897348.56	10190788.4	8987652.229	309023.9411	422832.3196	379618.1591	416839.7076	387103.03	12608162.98	12972618.76	13246123.19	13083603.86	12516846.47
Phenylacetic acid	8241536.347	6927570.018	15096263.81	13849503.18	3159016.928	2968471.9	63835778.8	57827919.16	12484509.72	11805829.49	37262655.21	36343469.15	3273104.927	2745367.028	16044691.65	13350578.09	10230143.22	9713447.304	12568386.53	11881060.54	10368062.33	8633809.415	18724243.05	18822622.23	5762659.174	5887543.37	9552150.999	9614834.864	18801613.48	16426760.88	13855244.54	13375504.42	22946931.95	21797837.02	23032322.75	19547559.81	23903813.51	20245262.14	17340033.26	15875887.72	549855.3614	664959.6283	756698.4915	630794.4301	640120.4939	10106542.88	10178674.55	9835549.083	9465607.694	9724583.707
1726196	36977779.05	35347481.88	37416225.38	36136979.27	41359915.74	33069993.69	44224756.04	39351591.7	22646685.81	28921669.01	34577722.05	29744353.71	31446816.96	41079223.93	28151632.53	22477774.27	38354535.77	41973481.94	37519554.74	37370291.56	36026569.23	37563764.66	32039857.45	31080297.84	47490212.79	51835454.2	25944481.17	29105662.33	33842755.78	38433769.9	54307784.12	58751815.97	43025633.06	56664643.71	33765738.49	27766399.91	42975936.35	63070120.27	52144360.38	32919770.13	248626.4897	366326.6235	358647.0218	360004.5954	52882.69037	31255254.42	33105211.89	32590945.26	30897484.9	29111970.79
4a,5-dihydroriboflavin	5200393.705	3998520.277	25700366.51	24299823.13	12992543.58	10764221.3	60339366.16	57391472.34	8485513.967	9559935.736	41228221.68	36863929.8	12540055.43	12925343.01	8980334.955	7267534.172	5250039.71	5303556.4	27262512.15	27521269.34	39614998.84	33653607.58	5035764.415	6267344.466	9919019.966	9384454.193	7338866.117	8455199.376	24129988.88	21702076.61	25919113	27049498.2	11962454.12	11375858.67	11146996.33	11471758.97	28895729.35	19351991.78	25183218.27	22624073.47	171877.7304	71406.32598	104219.824	170673.6732	54743.3807	7250774.895	6955956.532	7416897.008	7188375.551	8051663.33
Proacacipetalin	10339274	9399457.226	9442938.114	7995633.48	11267006.91	9494550.874	7590027.385	6049884.998	5847862.233	5728629.054	8811723.171	7611937.83	11710646.97	7965099.671	10867242.93	7780149.433	9432739.071	8830589.778	7669400.976	7087407.936	6208688.053	5288008.355	7013838.511	6339959.05	9940456.017	9794155.263	9949056.075	9672174.874	10248724.58	7517012.682	38665591.19	34506004.25	55522046.99	48545424.12	5157567.162	52585620.29	8335796.426	35806837.29	53942859.39	52127941.37	78883.66466	62712.39821	75999.05851	68793.08326	64306.63612	4538700.323	4201449.272	4390628.272	4434537.519	5122282.207
3-Methylazelaic acid	37602975.22	25859886.19	33126896.72	29459464.22	55123080.27	48565208.09	29032160.34	27152153.43	32534752.78	31637097.31	29852491.98	28206486.79	38429580.88	30847520.68	42403858.6	37678877.68	58752826.78	56380777.67	29750235.59	29600766.53	14731772.94	13562320.64	19621640.6	20566024.91	49930514.21	52960835.54	55920663.52	49831118.44	25263945.16	20948044.28	35502339.28	27896391.98	44590422.21	41997784.25	59623172.05	46603683.86	30805427.45	22010883.37	19659936	18388767.88	306856.9413	174636.5283	367389.546	461435.0557	450038.4177	17390540.65	16628523.12	12376905.73	13555044.96	14830023.26
Chenodeoxycholic acid 3-sulfate	515897.2896	180929.5739	1421542.952	1208647.922	174299.2531	174379.2946	58701530.92	51624683.59	196196.95	266002.8926	7631687.321	7336616.766	163362.7296	159248.9757	278670.6492	173472.2784	194281.0062	170741.5881	1327719.484	759380.1398	7023057.057	5752675.601	1560859.423	10957980.74	221375.7731	168100.0653	1040973.544	932826.3686	719995.3851	208229.5881	157717.8029	160555.9994	424954.2584	236950.8738	1853835.917	1322689.362	284838.8654	312775.8299	1385525.245	880047.9301	173767.5984	152995.1903	143900.3308	137145.6108	140100.8157	3934487.908	3724819.502	3827247.643	4365834.617	4188148.641
2-Ethylglutaric acid	55481948.39	2291508.401	51791853.55	44180765.25	40301043.72	858453.4733	25126197.88	19377837.95	18303521.37	22379042.46	7212105.035	16944865.55	14599287.45	1082337.667	12491490.02	8038854.56	31553999.16	28746829.84	23670579	23529300.93	15777437.08	13090652.81	22443608.47	19741819.18	30284912.17	32158089.29	48574061.4	6142205.766	48100740.08	8301854.834	4431768.15	816090.341	8444757.914	8295727.138	6685506.952	11662466.1	53374678.38	41160048.24	11102042.03	9351510.729	665045.5385	2792469.967	1018753.171	1615216.744	1919717.634	19551025.43	20753477.8	28888472.56	26970629.08	26245435.06
2,2-Dimethylsuccinic acid	19196768.41	12520154.57	35336207.9	29719370.35	39601419.71	25779247.57	35316315.01	32293982.4	19358168.31	19857203.55	22561069.31	22659311.06	35330367.07	25676515.39	28961149.66	25575001.58	25672299.1	23959156.86	35847657.46	29060947.04	30907020.21	24192770.73	14621376.39	15879779.71	25318818.31	29240289.93	21298234.9	16222104.79	15554750.17	25874016.22	60148098.83	37338162.31	41346867.85	53382564.09	15288586.06	22039643.38	20649908.53	31466921.6	38131537.94	40874367.22	45090.87907	1982497.034	44512.31719	1473561.805	1704589.842	13117954.39	13412521.32	12111351.88	14242768.37	11485358.04
3-Hydroxyoctanoic acid	13760750.55	9383721.099	33915009.85	31109098.13	39828710.21	55099119.79	29163371.09	24911694.7	17768655.87	17718895.73	10739512.35	8437760.269	18181862.11	13324453.9	6635003.714	12067712.32	5663954.5	16727149.76	28677725.73	26502853.76	28872410.54	24306453.99	5790503.525	6528001.092	20537798.38	17595293.95	15565563.66	14582723.41	33294531.78	10578763.29	22010190.95	20543487.97	29504999.61	29642134.72	40333872.5	45896691.12	18014306.16	36550443.43	19542497.26	14780371.69	432753.952	436734.6902	398907.9338	477421.8277	429631.1581	15384650.23	15344730.57	15642769.13	15195783.6	15724117.53
Paracetamol	65493960.75	55337643.19	6146134.975	5426234.135	6424912.328	6260657.378	4573895.052	4406256.647	4224964.525	4841176.743	5819684.356	5454518.781	6408229.947	3859585.689	8431988.277	6837756.165	9097316.092	7656250.426	6596731.265	5328677.446	5902771.426	1349716.01	6265428.255	6032469.958	7959507.94	7953232.078	9496524.432	9149596.934	5884648.074	5515023.91	25685624.28	21702922.83	21258583.49	14754778.81	19768952.28	18487201.53	21924006.11	18838251.91	23373765.53	21718216.6	301110.273	315450.9627	54100.72293	45193.03993	40551.71655	3421875.499	5292257.507	8040284.082	7588773.301	5748596.631
D-4-PHOSPHOERYTHRONIC ACID	9605828.332	7504407.053	4735788.126	4795602.435	4420181.937	3520321.765	24908122.06	23270743.98	3469064.81	3707318.337	5136878.412	3558798.591	4655093.435	3499780.177	11535659.02	7469483.565	5331663.612	5412651.395	3774506.288	3532036.063	3176601.627	932047.3157	4618232.029	6290205.406	11377971.76	9869292.225	8889228.315	8646487.675	5882443.091	5045503.678	19858369.76	20222913.71	47748508.87	36594125.92	34837665.84	24770008.53	47519525.51	38888210.82	56884867.2	57087064	1504558.255	1123760.627	1346430.586	1336022.92	1353064.889	11088361.41	12507969.04	11222845.08	10784409.14	8532742.312
Crotonic acid	28412253.16	30599846	20655251.25	23396670.11	22679376.54	26020479.32	13670719.06	10964564.67	11925052.18	12570511.18	11301918.51	14343222.64	20880117.55	16070943.15	7653783.254	25432807.78	34906407.49	41053241.59	19698456.34	14568018.89	12372591.01	3965672.133	7460501.296	23554381.05	23152819.13	20379429.28	53077812.86	52538632.98	40655388.42	37144478.16	30685039.73	10803112.57	12768280.77	12967032.58	53569702.21	20498638.87	49330819.62	7618148.024	8758945.331	6280881.709	183864.4349	69299.96033	71200.28107	279363.5111	336330.2116	21036650.12	22295063.48	24975874.48	12312110.55	22493530.56
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	13441540.3	10459155.23	7992850.607	8688841.175	11715199.76	9989459.009	12770840.94	10414071.43	11493301.41	9309910.627	13164937.58	9499868.315	9364745.864	309201.532	11083374.99	9802677.862	13225140.98	13540688.48	7371423.748	7232189.195	7000151.595	222562.5739	9751048.342	8660388.366	13429404.45	11890032.57	18609153.18	14363704.04	11134915.85	8459355.125	29366295.5	28262432.14	41711600.92	36844526.13	53870821.11	44950559.35	35354296.26	30928076.75	44719558.24	52104425.98	47639.08263	54511.74155	33326.09068	35385.7708	35290.65935	8545776.843	8360987.151	7097857.695	7645047.237	7571925.505
D-Glucopyranuronic acid	2084523.981	1302559.02	14164702.47	13730448.32	5691165.07	4089568.458	52395620.93	41740354.52	2425124.671	2725571.762	39717482.99	33416251.18	4837969.671	5110739.994	2873199.696	2299480.421	1930839.594	1899397.783	21962483	19942950.16	29176025.61	21345567.19	1106236.587	868342.5196	7610074.868	8107897.562	3077524.291	3337914.321	14405206.04	12148314.1	34973645.87	32132134.71	6619459.463	6639243.027	2215822.485	1671331.948	26233987.66	16876001.66	18673392.33	17533702.38	69121.99905	61751.18627	68029.67122	68462.17089	61703.64456	5252593.773	4946766.418	4610529.18	4449995.985	5184274.952
10-Hydroxydecanoic acid	22963292.83	18759810.93	30734435.76	28202278.33	40347435.04	36420925.73	44923313.12	42059806.26	17781350.39	17339648.04	17560008.78	16888326.51	52720648.89	44908099.44	20343173.02	18295827.02	14387375.14	13946341.52	27554808.91	27055120.14	30235085.63	26569824.11	22757723.34	22870545.68	24352508.18	25353721.88	30840345.48	29415995.14	37042886.38	30062819.08	28843935.46	28730281.76	28892307.34	26791165.1	42706725.32	39132891.61	38112740.6	36514550.85	11987815.75	11943856.6	62305.38594	239410.4968	192669.7859	209952.2625	206974.5939	14793986.5	14810092.11	15883926.69	15047547.04	15853100.88
Sebacic acid	11505976.02	8112477.166	15481796.01	14176113.78	27105259.49	19138356.38	11551395.06	11297897.09	11949846.42	12316353.41	7124975.308	7656402.948	13712626.2	16492941.72	7839120.469	7264758.64	18128582.8	18011400.29	13142108.83	13157404.86	11502038.77	14634093.55	11013901.43	11251922.05	11212940.16	11059678.16	12793358.55	11360226.08	24178593.58	13656356.85	10787342.57	11263937.49	23152983.37	22376617.06	48025771.99	44789405.52	53965035.64	46745898.37	28459521.97	22868578.86	227850.8441	371016.5821	249225.7043	278587.406	71844.51944	8057024.968	7641031.586	8993445.02	8121904.233	9749836.113
Vanillyl alcohol	13787730.14	12861341.61	11126908.07	10423253.37	17391982.11	12511641.54	9065468.948	10459472.21	8451179.483	7310769.865	11064156.94	9880348.369	16965303.32	12940365.63	16449997.36	14925057.75	15640418.71	12657275.92	10171072.41	10122715.01	11461560.53	9637749.132	15141467.91	15020600.3	13266958.09	16791358.04	19551981.48	9685728.369	14615833.1	9811491.563	39503600.23	29088181.32	34901798.25	33356230.78	52409031.16	47466579.71	40730301.5	31486308.33	50034897.49	21461941.77	437229.4212	472977.8569	1494771.56	793456.9862	1267838.039	12179097.59	13648859.97	12421040.46	11012857.6	9559119.65
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol	26916035.82	21816084.39	19086584.58	16985636.93	15569812.76	12794113.27	13695795.2	12389641.3	12523289.61	12137437.52	13111788.53	13064679.25	17860547.54	13270561.54	14790837.11	12261662.92	20825544.89	19597589.92	12674367.07	12303933.7	12241490.63	10353653.52	15476183.78	15213652.52	16838731.96	16646331.7	24344693.68	21848294.54	16207526.41	14559238.14	25038294.89	24298284.05	41942547.8	40830972.52	50261252.64	44964185.11	48590972.42	44215924.9	33167191.59	32001141.1	118286.1177	104732.6297	111850.8694	147652.1586	85093.44173	10790783.02	10793592.76	11011907.25	10762920.48	11009557.85
N-(3-Carboxypropanoyl)-5-hydroxynorvaline	19917385.17	16313158.78	14933954.65	13797481.99	11691469.04	5483115.618	5962003.267	4961552.636	8296541.837	8357898.853	5855217.003	5636067.093	7668452.49	6860820.081	8725710.984	8015450.658	14160896.99	13473888.22	13017375.95	12887431.16	7693170.722	5896575.9	10800615.9	11383254.88	6220226.812	5639241.59	18320157.15	16644022.31	17696265.42	14623004.32	16337630.81	13777861.53	13895768.28	12690768.49	49576072.82	46831203.03	40534248.67	33875199.92	37000253.94	33103301.16	251471.6657	201815.7148	279387.7435	92497.14709	99400.1617	7189396.3	7325503.884	7761798.695	6795211.313	7481833.079
trp-pro	17290216.61	13463871.45	13312174.46	11802400.46	16682267.16	13690728.67	10624959.73	10175394.86	9879475.14	9743412.597	15533532.87	10635578.85	16083419.41	12707085.37	13026235.46	11631905.35	14208434.86	12656574.22	10916624.78	10564310.06	10438953.24	8127543.2	10349854.89	11381893.18	14768589.46	14724236.04	14801820.79	14066967.71	14010416.33	12678542.52	31341192.95	30363997.85	38249484.58	34722857.17	48406407.26	42293532.92	31086868.84	27549232.51	39534910.95	37399313.74	46296.49626	31085.40544	41816.3694	36577.53644	35142.9991	8006133.76	8831364.801	10500983.31	7624901.117	8941202.953
Erythritol	4174304.963	3800552.18	3038215.089	2875872.991	2508767.795	2330325.678	2155970.803	2139082.504	1879926.854	2036864.409	2040248.165	2161177.722	3384068.091	2607789.62	3158569.808	2764506.974	3239714.16	3119039.714	2596299.215	3179131.061	1814568.619	1741182.315	2725335.195	2121058.669	2563554.731	2988933.805	3433972.571	3383752.557	3854283.749	3743564.567	24434091.04	22893627.75	38634185.17	47526161.91	19682434.15	21189592.31	43244911.26	38698468.26	38912832.94	36869338.9	3509822.541	3611354.497	3721101.422	3584517.338	4006938.394	5438497.033	5371081.637	5767671.997	6442668.642	5646005.52
Traumatic Acid	13289274.55	11232577.87	9652261.551	8371364.811	14530728.9	11697870.21	19642382.36	19775225.91	6682396.393	6026035.881	19242216.76	7381335.534	13392916.39	8917907.975	13919712.74	10959311.88	9495525.827	8969894.356	8218574.894	8107449.917	7967650.583	6143120.745	6487283.735	7364233.7	13910650.16	8320558.605	16644378.44	16625981.62	9315790.129	7444416.052	22094800.11	21664672.41	49534381.38	48844846.54	37079051.27	34357745.03	40067004.84	35120796.53	35885256.44	31139780.16	83130.45415	342477.9474	347289.5228	317207.7137	399759.3846	6717646.674	6816330.799	6492217.903	6548313.322	6309040.509
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose	17169997.24	13965906.89	45045303.39	40267817.24	37491072.87	30992951.76	37517034.68	33889216.29	17292447.44	16477792.19	21622599.67	18327368.51	34932612.83	28722610.19	24361986.49	21040166.04	12574300.45	12440655.06	44695604.31	40988895.81	43051980.95	35627718.17	17581033.91	17815061.74	25580664.33	19804584.8	30537106.62	38393475.66	47824780.25	41607259.6	30360768.99	30764596.52	36592179.07	25446011.27	12624326.09	23521327.33	28711293.9	37041305.28	20198903.84	20280911.25	1287435.095	76544.36906	1266581.31	1379652.406	1368360.568	15199878.92	15532987.59	15984422.69	14887411.37	15301306.06
Hexose	4953646.944	2868698.572	4029910.08	3239006.984	4273062.455	2847336.873	3390320.87	2118949.164	2846808.317	2326160.449	3148462.128	4616480.853	2981767.932	1735765.078	2295866.701	3412223.74	2925516.968	4106070.024	3366078.361	2602661.9	2662310.188	2487953.55	2211507.741	2869567.179	4037105.767	6929463.284	5567273.728	4822359.807	3439372.424	3081880.945	15487549.11	15888489.71	46771504.16	39570753.77	37281733.64	29711659.22	25159083.15	18802817.41	23004628.14	15516611.8	283207.438	751715.5176	633070.0929	1059736.684	850727.2277	5637719.674	7105809.581	12447498.2	11701008.83	8637896.329
3-(Sulfooxy)butanoic acid	11078951.56	7849497.063	7497237.392	7790786.854	10363735.29	8132805.207	8932974.063	6634871.763	6097875.84	5908521.157	3406659.68	4242012.416	7361001.513	5740039.162	5900399.208	4728002.486	9919787.473	8770022.32	7636314.443	7672544.959	6569052.458	6037050.334	7699791.416	7964979.123	8998550.581	10125665.77	10565074.4	11305288.37	6997709.097	6395286.916	35297507.5	33908466.37	41236127.11	37116520.86	48013991.98	41281354.44	41750303.44	37506569.26	31011332.41	30831041.29	24964.35323	26485.81328	24877.42381	26808.13051	23786.43067	8884334.11	9074779.763	7607418.064	8365590.805	7287542.8
4-Oxo-2-propylpentanoic acid	4520471.675	3037387.154	3550036.049	3012823.532	5404809.602	5469848.042	3273750.816	2056315.305	2852300.239	2806474.743	5264650.873	5312857.837	13356979.81	7129999.679	3529980.811	10161397.02	2342017.29	1821810.084	1489681.926	1920301.442	3164212.295	3215443.171	2053814.363	2285633.541	7546148.16	6405501.676	5406502.465	4507287.219	4782027.411	3558892.267	6625181.672	7119995.539	37939656.16	28370193.95	48994036.58	41448004.82	34437342.42	26269884	44731837.31	46387283.16	31009.97157	1564637.816	35074.57228	1299687.24	44861.07414	5130516.724	5358898.314	5223142.544	4433774.284	5014473.707
Hexitol	4367841.463	3254646.979	2965048.253	2707576.948	1645834.761	1567792.679	1446325.904	1378503.075	1442199.383	1538678.033	1897047.157	2167485.736	2919251.577	1919787.021	2897452.075	2367415.659	2305730.173	2326229.943	1849431.24	2441448.676	1315236.372	1566683.961	2326180.441	1538218.663	2010506.671	2399908.725	2744054.236	2842778.043	4231908.566	2747575.614	25010099.9	20909173.14	34406272.23	44128004.96	20836913.33	19131821.23	39219528.55	34683907.38	32233330.76	33874215.96	3579990.272	3627889.065	3749794.145	3566783.175	4246324.122	4584500.821	4408045.141	5273996.556	7128500.48	5088799.539
5-Acetamidopentanoic acid	2847003.621	1698789.804	4199395.56	4059734.605	2335212.632	6013627.066	2760924.566	2894482.358	2131354.475	3148436.449	3770352.471	3835116.901	2696744.762	2014227.115	3303634.74	3389749.524	2615009.203	3122586.79	3992706.293	4927942.964	2772423.828	2855346.344	1848681.899	1637351.006	2326924.95	2742945.819	2915765.29	2861742.073	4188989.642	3638980.14	5227243.395	4066043.13	11917452.26	10265527.9	12667432.09	10004836.82	37272838.44	54395363.27	12843893.72	13090577.49	95126.61771	1460412.919	220053.0613	429328.4678	694401.625	3106701.006	3070665.463	2883563.148	3274608.946	2952552.847
L-Glutathione oxidized	1208983.204	1041699.133	1134935.904	1772761.677	1936529.633	1789441.397	913043.3937	899318.9186	1081182.313	769216.115	804641.3611	734180.5426	1067815.238	868245.3979	861910.8974	849008.859	1062055.932	1081063.5	883353.2819	967685.2914	712780.9356	992397.1755	944829.0113	758681.7204	1091684.268	1345712.489	1317569.525	1391923.363	1454295.546	879263.0864	1772394.065	1773932.318	5764300.077	6803019.853	4546879.595	3030394.298	4734443.884	2990288.687	1907528.954	1910094.996	56323.7934	56007.12042	55445.72329	59025.67598	56044.06019	40743002.87	39088274.46	42284851.59	41004514.95	45582467.3
3-Methyladipic acid	13077277.13	16138583.15	19766577.45	21337876.62	24128374.26	19424286.14	26601024.17	27492716.88	15531286.63	16981623.08	25447717.43	24438390.65	20609830.1	18750315.46	25752062.97	23722459.7	15784756.13	17368859.74	21357134.23	19476778.78	16119879.63	10169185.94	9499433.003	12492864.25	20811097.33	19209206.88	20969179.39	19642560.72	20239422.26	22153777.24	30299875.71	29601325.39	7040617.07	7784224.553	36423224.03	8606742.863	44885808.89	8390485.324	8624665.752	5886550.495	640727.0685	428587.7076	599546.7387	617418.9015	631354.0535	13399796.49	12142892.07	11313007.77	11956377.92	13837326.97
2-Anisic acid	9023339.658	8086013.615	8457526.965	8963256.546	11694753.93	6846857.468	11323605.1	9911316.359	8022403.068	10739230.62	46653078.14	48163208.23	3868320.893	3393326.763	41234742	40121032.29	9100753.865	9827065.788	8311786.715	12180790.08	6993350.908	6592253.702	5978692.14	7378589.21	3946123.144	5439463.057	17273021.21	22493770.17	11382142.85	10398035.08	8920709.226	9964267.061	5663666.022	7154581.303	16147475.95	11850282.55	8170462.281	6020846.582	9227358.966	4133128.851	604652.9879	1788782.638	867035.4844	983708.8648	758244.3315	7103444.899	6927916.026	6477609.308	7023654.533	6776107.154
Vanillin	6867731.856	5839507.46	7108598.686	7650716.57	11938600.17	1986866.631	2690625.067	6197667.236	3484114.79	11298225.87	43793773.86	45334454.97	1356291.88	424540.7282	40048542.56	39064929.52	5464639.324	5556912.035	15752758.51	16908828.79	954590.378	1079086.621	736147.9588	1371755.638	1745187.426	3816687.867	10773291.64	13596971.98	5462500.048	5125707.508	4447006.964	5157978.992	2002307.508	2720093.574	5987109.482	5696972.176	4633740.257	4086063.405	3524488.194	476543.6318	350698.9084	136613.5331	187002.0435	407037.4255	584519.285	2302155.827	2203329.408	2277263.944	3865915.525	2576661.282
Vanillyllactic acid	26736873.51	23601243.48	3840930.084	3896140.03	10118101.06	7849881.707	4912115.274	5335469.566	12609269.43	12250184.98	4773224.279	4337630.82	971456.3425	1406707.959	19103956.42	17205131.51	47220839.47	38748973.09	5098292.268	4782201.053	7547652.114	6817275.193	10418307.74	10542694.93	14907601.24	14280369.41	1624000.014	2606108.507	3956735.717	3577169.84	2555401.477	2464194.291	16566679.22	15573606.41	2950187.97	2760578.102	15757750.61	13792657.32	1319245.277	1708553.643	230030.8769	283544.7493	416737.48	460193.4704	433262.2667	4611729.859	4910907.804	5016718.831	4565906.403	4452845.218
2-Keto-glutaramic acid	25400250.07	22673817.1	16358797.04	20437771.3	19892363.93	16981404.05	20710156.25	18705497.58	18438799.28	16857367.2	13848060.6	15382887.14	16128442.69	22814895.17	18049606.07	14345123.16	18861417.64	17626865.9	21091897.27	20381270.29	16790174.82	15135691.93	18698122.25	14536969.69	22270885.68	19370289.89	9532039.787	22374557.45	18600472.65	15263922.28	12895874.06	23352487.71	38648959.29	41143131.36	35506464.15	33864509.72	33616484.92	31052668.87	12736391.66	28401248.44	509019.5007	1179740.051	744051.2368	1055134.589	1458768.33	19513066.48	20013985.66	24469051.99	23280549.67	22770139.65
N-Propionylmethionine	14855135.92	10947827.7	18526707.1	15428497.66	34187805.51	25949497.6	19515390.96	17426002.44	11347174.64	10866919.05	11098697.98	10326203.31	25476809.23	20051516.76	9033467.859	7315882.47	15849895.9	15599262.95	13489086.71	14048390.32	19591704.41	15690462.91	17104243.73	18062973.48	23187034.96	23991982.41	14785870.21	14540803.99	18806905.68	16922301.95	28175446.14	25903177.18	39036560.13	42899417.03	37748064.4	34522936.75	36470288.75	37517276.72	25173608.86	24310315.34	65918.19787	214508.8206	181176.274	216161.3067	58602.93726	9721601.588	9401647.462	9140573.774	9379939.932	9757924.463
5-Hydroxyvalproic acid	20783457.02	15381823.98	18440101.02	11427645.73	23648034.72	21215897.89	9623834.211	8649260.017	13957768.05	14451498.94	14907459.29	8775516.82	23056706.54	19556879.69	14388944.26	9242024.55	14804481.08	15355628.38	12951485.89	11702930.48	13209685.66	12368201.94	12207557.8	13905220.19	20102754.28	19406952.87	15766450.46	16045626	24661203.23	21134919.56	8996909.764	8560827.451	20702957.67	21829930.78	24967344.5	21743754.22	38169347.64	30296159.5	8446562.431	12876616.93	258221.7168	263589.9826	136476.8601	163012.3579	137554.4362	7940190.176	7031036.212	7864999.701	7532305.166	9773048.459
(2S)-2-Acetamido-4-aminobutanoic acid	8624320.559	6969513.981	7923235.991	6742507.717	12697368.04	9762094.938	9698274.812	8575114.728	6205434.39	6383100.225	9151050.848	8792210.493	8508733.565	6998414.745	7091267.166	6246022.551	5890951.804	5912890.646	6787792.74	6636316.854	9722164.284	7756720.378	7425853.497	7857210.547	13901840.03	13376272.37	9617662.438	9377669.548	9781208.776	8020173.016	20693166.57	18694960.35	37647692.19	33865010.65	26639103.01	23700734.65	19886510.51	17841510.41	39257330.32	33800146.35	43928.04524	82272.54025	43052.14623	45026.40424	60085.78864	6757187.866	6900418.105	7359030.972	6712026.981	7076789.452
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate	11041384.72	7863142.319	13173441.2	11666617.04	8443381.213	9744392.904	15783599.54	15108497.04	10457106.89	17326068.96	21583315.28	20343758.56	5873893.589	5133648.184	15535811.06	14038913.5	8600451.538	8571051.575	11825626.79	11702005.94	14092385.59	11883032.16	10023298.21	8328939.223	12156045.73	8942840.587	14295061.99	10853503.12	11538275.48	10547943.94	21245775.02	20450389.72	39662689.11	39971456.69	31463318.96	28969440.84	26170011.02	24122265.81	18271374.82	19635541.53	56386.30699	354722.2523	81955.66298	395029.8529	332121.0416	8972340.339	9101758.675	9404837.142	8227744.454	9108572.548
3,4-Methylenesebacic acid	14582592.64	16239270.87	10333023.22	6736083.636	10704177.22	9125397.37	13659295.92	6187281.735	5659356.546	4865624.985	9753091.68	8046654.802	16066584.21	10259820.9	11844022.6	10821039.05	8689566.076	7775808.699	5914891.358	5600781.505	10834813.54	6854095.48	8338389.403	10998596.42	11142904.45	11322122.64	14999624.78	15122642.27	7930592.393	7156000.514	26427153.77	22557151.3	39481908.54	37411292.09	32306754.77	27543641.63	32066304.79	29001111.7	35897415.44	32841307.09	244744.944	193381.0667	249707.0209	246375.7105	187585.4822	5519188.585	5985548.364	7434363.749	6227270.484	6586951.194
NP-012551	9687709.578	8074973.723	11086663.79	9811987.526	7896800.605	6510041.473	11922019.52	10352129.97	9429373.583	8936771.068	20130902.21	18626182.14	4968765.029	4268370.991	37809074.55	35075555.62	10131056.3	9677738.426	8172851.738	7702659.812	5629684.087	6585186.461	9006582.501	9524602.8	7064400.994	6766754.729	16723773.73	15045932.88	10042238.41	9141374.817	11756631.23	11414049.56	15556950.6	15526416.24	18425730.11	17194948.94	11540704.96	10017709.15	7460664.157	6858460.492	271450.8283	296011.8781	260179.5368	263170.2403	39041.56018	5959234.018	5753455.35	4972528.19	5289669.448	5399242.645
3,5-Dimethoxybenzoic acid	18630842.74	16033339.99	12876019.89	12604247.55	14092686.38	12502803.66	5957033.941	5023485.148	9599490.633	9329872.323	6898328.008	6451422.469	7504163.104	6003995.691	13942149.37	12576274.65	9425969.996	9332846.734	7878947.397	7373143.143	3398600.401	2978355.957	10482655.61	10515766.41	16571781.65	16595807.59	18998688.03	17750219	9824682.231	8075854.01	8202940.949	7989282.344	37886600.33	37173591.75	13655341.69	12683689.57	15688691.6	14191484.07	9597359.529	9513598.251	170989.6797	220205.6616	59968.27405	225654.7548	53598.85835	6286114.376	6202652.599	6274323.498	5992551.919	6440536.709
Prostaglandin B1	3827668.458	3212263.696	7816135.439	6697268.296	2060049.88	1577011.047	20657232.42	18794356.78	4702068.845	4635555.564	12624232.55	10523316.94	152555.724	120874.5637	37476954.17	32933307.62	1798981.532	1597649.825	9946850.419	9405480.053	3530784.1	2927712.397	1913683.133	1930578.506	289288.3617	222987.0332	13538987.76	12304297.83	5711796.466	4822308.722	302431.4131	226261.7151	2760354.347	2401960.971	2908359.665	2570072.486	4603574.003	3623509.754	144521.192	162086.824	94460.34995	91459.80266	98399.91806	88728.24069	93255.14149	4135350.908	4133308.894	4286392.739	3993467.442	4290223.834
N-Acetyl-L-glutamic acid	9105890.39	10124410.06	9765535.016	8495259.907	12353772.7	10684522.09	11663609.43	9054120.978	6735329.038	6077837.065	13002267.61	11841901.32	12359628.2	8115268.856	11046706.88	10153880.02	8910645.78	8422289.681	8422944.758	9348941.166	8585320.604	9436765.781	6698645.665	6040274.743	8668769.411	11673228.45	7726089.91	7127610.701	8004932.839	8292026.434	31146110.25	34585566.13	37641220.25	33154948.73	32083310.05	22565220.33	28336880.05	29035893.57	30607830.26	35800950.46	32963.1007	74374.67727	74873.4704	77924.38046	34251.58563	9377305.988	9487574.096	9890168.264	10981546.18	9772429.497
1778635	13794666.38	13144244.57	10260366.82	8572553.252	16962224.37	14238138.72	10397289.69	10236320.87	7936764.871	8479915.419	9786125.685	9689039.624	21905213.08	18186037.09	10766213.47	9932572.638	10438335.43	10209292.77	9746469.678	9837511.268	10781879.02	9001579.307	9118425.133	9369864.602	15557731	15158351.83	14515197.22	14169671.05	10696906.69	9259163.777	20779288.16	20639021.07	37346426.76	32161564.51	23803621.31	20671223.03	28550032.35	29653087.29	22118857.86	19412211.49	530516.3141	699462.0841	629591.3057	588072.1501	612462.6045	7876254.871	7975802.079	7911839.123	7664074.058	7702153.074
2-Hydroxy-4-(methylthio)butanoic acid	8752702.037	6040560.816	5112842.259	4201402.601	5146232.404	3705197.466	32309736.1	28717976.99	3598500.126	3936305.978	5008196.993	6004903.519	2805993.786	2554141.821	21326453.68	18299538.74	2218759.947	2983631.146	4518480.563	3808769.522	10156345.06	8123885.677	6954409.811	7808852.603	2123705.182	2549882.623	9712802.402	10629131.45	6771333.279	4862273.816	1441473.292	472063.2348	669673.7236	1691517.174	9088122.413	8983713.347	2706836.529	3160390.052	897111.0216	1633491.128	215226.8348	77283.71208	140926.2061	128021.1629	105397.1834	1977875.521	1909982.678	1875707.467	1942379.205	2010484.421
13,14-Dihydro-15-keto Prostaglandin J2	5079394.815	3473714.085	10398290.87	8390205.844	2836133.392	2443335.319	17256892.67	15710216.15	6648971.481	6310116.327	8871747.451	7720360.893	309958.8058	238808.4883	35258666.19	29024855.95	2180218.548	1941311.102	12683169.95	12339730.53	1972370.051	1611627.397	2648866.91	2697081.376	311979.2318	404347.9891	16147958.84	15255450.34	8131483.563	6276230.989	78757.33067	78133.62541	1335962.694	1407065.022	2444819.73	2097879.56	1871539.74	1449523.649	82499.89143	99262.47884	96599.85541	70484.20141	76771.25015	70192.5262	69741.76321	3128020.128	3360957.944	3640385.155	3671291.136	3168472.74
L-(+)-Leucine	9263202.605	7500716.081	6557779.257	5568009.829	9401172.769	7541657.388	8357027.665	7797455.446	10401981.79	9980126.462	6008628.352	6532071.075	7736104.861	7384045.801	8223060.684	7039447.405	10001992.98	10433695.09	5462668.802	5469465.699	5900420.917	5185491.14	8666698.909	9087349.443	6380831.185	6652265.707	11175416.44	8796078.189	6823825.373	7335171.104	8218989.199	7085334.213	13170136.41	11006560.81	31501847.31	35805382.49	16293954.56	13677776.36	25198809.78	23339230.9	36278.16062	842122.9639	182274.8565	317683.0325	503924.4314	4655244.47	5118391.219	5638566.667	4693210.665	4706712.522
Linamarin	10198714.18	8217871.159	10069283.6	8931439.513	10898442.85	9209010.259	7728479.444	6644071.049	7334534.507	7588030.581	8293673.011	8068237.619	9753348.077	7851222.413	8648075.72	7478657.15	10881620.27	10087897.6	8318387.649	8696493.7	6872702.16	6265683.149	7621713.862	7809243.658	7854416.861	8942601.713	9536740.017	10050091.76	10424335.03	9046624.522	20904854.51	18978819.25	26794214.42	26200467.85	34561557.5	31860050.26	31588357.88	25434127.22	30010256.4	29103057.88	62222.13915	59764.06088	63574.62062	62528.61657	61321.91428	6121997.753	6405068.337	6645220.885	6212656.726	6079488.564
1-O-[4-(1H-Indol-3-yl)butanoyl]-beta-D-glucopyranose	3745124.865	2539962.486	5570013.535	3288840.887	9358450.369	7147794.625	2072678.302	2584696.303	2070302.503	1845920.286	3880374.259	3228626.934	10422978.64	9055340.906	3350701.353	2293751.854	3767943.717	6608950.899	2029875.525	2632535.516	2739958.83	2149351.021	5215871.261	6222020.927	7534882.192	7670425.825	5018166.448	2621297.489	2346651.555	2323344.505	12481999.74	10580206.85	17415887.5	5999885.104	8324348.317	15302356.77	25565062.09	20523506.92	2385110.186	3589974.007	83548.82314	46944.76867	70052.68746	61022.97979	52041.46261	1529321.417	1458510.824	1310947.409	1348185.064	1466071.644
3-Hydroxyheptanoic acid	29895075.02	27535345.97	18658012.81	16416943.69	33528291.08	29851043.34	12703076.14	10197051.31	18923041.07	15484893.92	17121279.19	15037141.19	27573219.69	22810734.62	21793963.5	20793370.77	26869879.55	25746534.22	14541643.02	13047251.64	15389254.07	13175275.8	17694197.36	16974093.52	32471166.31	30645085.43	30308620.06	30528961.58	19219954.12	17413789.13	28379288.33	27279106.97	28383789.89	30550925.39	32745878.45	26034185.55	11708836.06	15054380.67	25886721.58	30127863.46	43502.47541	351491.7512	372724.0868	369471.3694	374962.5044	19330920.18	19455340.73	19508583.58	19161888.85	19247504.97
pentahomomethionine	23305595.71	20167570.43	14701786.34	14454448.77	22365016.74	21230206.44	10663471.62	10044477.54	11338929.82	11366045.95	11364261.03	11518886.38	33147002.61	31113955.78	13135211.48	12329274.03	11807239.35	11756042.37	12739588.37	12226280.68	13690106.07	12037730.28	13589793.38	13442392.31	24442092.36	23997969.06	17856842.26	18310814.53	17060658.94	15767507.07	26199958.38	24846126.95	27746977.99	28090540.25	21605506.7	21090296.13	32793085.44	33783891.8	22932108.57	24281703.22	85507.48526	99702.16958	89552.55977	107154.5487	93988.54036	15366463.75	15488885.43	15559258.19	15187098.2	15313192.32
5-Hydroxydecanedioic acid	6377211.018	8112393.189	6294494.803	6493627.57	4214084.898	7177299.757	5119539.433	4964905.486	5437741.663	3427280.642	6699292.288	5583941.681	4378090.699	7941055.647	5585152.046	7290065.14	6617804.726	6817511.439	3371996.506	5611177.708	5653502.188	3971020.888	4780614.883	4177381.921	4064413.257	4052745.245	7506293.641	7019973.674	7584508.898	3387035.284	18398896.64	17275562.42	22994884.92	21467435.04	16785044.56	14004638.57	28022127.24	14658074.07	14256080.16	13340410.97	300117.3352	186719.1962	310326.8787	259512.6743	176213.8348	3950566.837	4280828.404	4845283.383	4790538.481	4443046.381
(2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl ß-D-glucopyranoside	4150387.849	3787479.795	3265768.875	2987637.951	1975918.038	1542980.251	2522741.867	2333569.352	1068139.218	1149797.215	1333375.152	1235799.891	1645576.323	1393630.894	2354338.58	2039243.96	3396634.566	3464389.136	3254013.323	3151030.711	1654690.181	1068515.552	1951649.636	2236874.933	1970206.928	1782694.839	3074193.372	2684672.367	3511795.901	3507082.673	17603416.81	16052822.1	21651094.88	26254234.17	16691109.36	22573562.11	23223684.35	27008785.12	22513966.55	18677314.71	77456.39395	48258.1807	64210.12309	56432.81261	51923.01861	1570227.745	1705940.116	1783494.743	1850826.684	1567618.357
2-(6-Hydroxyhexyl)-3-methylenesuccinic acid	13064963.66	11988124.8	9616466.996	9090060.495	9302036.424	10921044.02	11323715.69	10399500.25	7193030.109	7764067.261	9146078.881	8399253.24	12417554.98	8690844.302	11153148.73	10908426.9	13293773.81	12375038.43	11266762.87	9469113.667	7661524.644	6755237.413	7055396.845	6630367.414	11792942.86	8628728.309	11613141.57	12248542.56	11742411.25	9942830.372	22333325.88	15538642.28	19216933.61	27975790.41	29822523.62	27316702.42	32716003.6	22751771.36	26342960.18	25175896.3	465335.228	423828.9929	401309.4329	52845.54911	69954.62198	8029465.692	8034662.114	7878680.818	7141877.892	7936446.312
L-(+)-Aspartic acid	2238070.516	1059488.922	2400110.466	5276766.88	5299599.251	2580679.078	1034359.945	1199460.459	3757487.156	1178863.456	2710738.431	2279328.559	1971840.956	1128036.624	905687.3747	988921.2433	1040762.905	1175342.081	2687290.907	2664586.03	2659082.386	1026074.201	3338282.72	1008076.766	2385939.024	954158.1869	2247497.653	1369128.599	2420769.577	2284106.874	2485081.288	3314000.551	1589276.61	1750589.734	1822017.011	2015174.787	2131377.762	3095931.049	2950435.988	3225184.642	5639666.626	666679.8464	1202024.423	7053691.347	559314.3458	25933609.1	23293632.36	19242147.31	23014894.33	25289020.71
Mesalamine	33383879.66	30433005.47	14587879.59	12569726.81	7638164.612	6198334.354	13308093.76	12410280.87	20190086.5	20710817.66	1342216.577	1288594.971	2591995.301	2413244.287	15460388.97	13706215.51	2107657.814	2163105.195	1457286.352	1425226.056	11270320.34	9144692.038	26250773.63	27435098.68	6054423.396	5894971.787	6010746.644	5582359.937	13493247.39	11963800.19	5291318.991	5101337.064	8975592.826	8474620.798	6036266.678	5976540.416	7057679.19	6205561.458	3804449.109	3337207.591	44603.76585	92176.08178	42519.57764	85088.00769	114344.9262	5340165.706	5457963.299	5380858.814	5374856.106	5123100.896
Xylitol	2137128.626	2020117.76	1916894.804	1849377.775	2028081.791	2008108.25	1830975.967	1997478.18	1936198.471	1886047.78	1497919.065	1502628.943	1700870.494	1768210.759	1571356.73	1613508.271	2010970.285	2026590.166	1974231.545	2080119.789	1510883.554	1559670.224	1558587.158	1559339.04	2277670.464	2012266.772	1960465.578	2417572.844	2043456.494	2048535.363	11260696.52	14475004.93	28027047.88	28571286.88	12061430.88	13297517.33	22419504.37	20101553.97	21551992.75	19466866.52	291387.0229	598068.1832	342187.1771	368518.5884	548280.8479	2894630.379	2713281.033	2413190.201	2026568.857	2881954.74
Bialaphos	8723681.723	7900675.628	7454041.4	6857197.318	10038529.89	7201305.227	7947995.352	6084284.561	6762020.83	6379246.372	7614554.116	7439741.152	8633317.03	6681535.106	10433435.66	9933285.625	8417062.922	7379652.434	8621060.288	7116890.27	7936429.688	7183993.938	7531812.49	7362076.182	10109927.98	7730026.831	8950008.869	8514384.509	7391450.772	6558599.772	18989435.28	18318234.09	27368591.91	25749323.33	22273209.16	17594252.68	16681112.44	18344746.41	29605041.8	27118026.72	74565.69038	80499.7593	79814.14928	80329.03945	78623.05187	9439092.483	9411641.152	8312259.372	6877502.741	8412686.525
6-Aminonicotinic acid	10152420.58	10964907.42	11753106.8	9817433.301	10687650.28	13189767.71	6712709.706	8166785	7710844.66	8699585.948	6162232.897	9519648.629	10628884.65	9373660.958	7962695.834	7176837.757	12274437.97	8623351.866	10818876.61	9649019.278	8126482.852	6458035.971	6629648.419	6709812.381	12703659.54	12007566.6	12519813.62	10118407.95	11694261.65	10430887.66	22743474.82	16154532.46	27879792.99	23452303.13	22076941.58	29065443	26622827	26112644.39	23739518.71	26106779.58	57957.86705	1580951.064	1093138.368	69841.64044	69117.90561	7068458.549	6677961.554	8604774.754	8498414.139	8925088.55
3-tert-Butyladipic acid	6688180.481	5708904.867	8850877.866	7604107.99	2774876.925	2355253.856	11148050.78	11133087.01	5584891.86	5654344.365	28810597.74	27219177.39	5244168.059	4592134.437	14909573.93	12882622.88	7842596.328	7388828.388	8585987.837	8311835.817	1538318.96	1930900.572	2243210.649	1885693.408	4038640.267	4070964.274	15102016.52	14851004.14	6776830.843	6169873.753	7006035.016	5997876.568	7316756.093	7473819.845	6189832.601	6094462.131	2602336.344	9847882.188	6193739.803	6582474.446	281760.7077	382406.3427	41271.25829	40662.75144	332342.0172	2571613.953	2613403.547	2438413.711	2628819.734	2355414.714
(10S)-Juvenile hormone III acid diol	4916694.599	4211337.245	3157263.133	3631343.753	4716692.845	4990253.943	4015899.195	3674732.501	3214928.311	3345143.865	6726134.985	6812281.541	5667626.883	5016821.735	11042972.4	8829403.692	3649306.881	4711905.059	2826618.866	2746405.721	4756061.261	4525755.458	3556903.907	3322465.743	6929942.85	6381263.142	5713091.16	5192734.133	3230399.033	3070626.918	28544854.79	26513673.33	21371102.36	21170115.62	10823046.19	10020132.07	14319836.56	11824128.58	23902580.53	23029874.83	54985.82408	53879.36784	56433.57352	54602.56704	52273.09373	5086358.202	5112881.803	5060761.114	5328197.943	5005641.968
2-Hydroxy-1,2-diphenylethyl hydrogen sulfate	5951270.67	4558566.926	3451765.672	2727627.376	8975556.945	7318234.941	1501885.507	1473007.495	2396559.827	2190911.657	1460024.362	1680749.167	5010388.698	5142606.337	2573204.854	2150987.903	2939245.996	2556118.265	4549569.893	4447100.769	1269233.231	1361010.557	2845454.703	2863054.097	3425091.118	3056745.06	11776628.39	11202569.6	6639872.958	5730087.948	3616562.524	3105997.031	27525355.35	24164316.54	25895249.21	21759786.01	27877963.45	23253677.42	5028527.785	5161973.737	226566.6468	102427.3249	351283.1457	282497.1167	183991.9926	3132185.062	2801546.633	2381740.972	2932884.324	3032070.482
ALA-GLU	9295426.275	6405794.607	6888566.637	7115834.193	10623331.83	5766667.045	7678806.553	7714941.562	6176382.599	5203361.602	7819255.453	6881452.183	6524301.557	5448857.03	7008352.965	6565165.156	7468156.456	5729002.743	5669236.1	5138285.52	5129007.07	5752246.688	6806541.76	6176548.549	8847082.027	8635872.558	7549120.732	6493769.707	6157082.307	7942223.23	14283824.28	14112526.59	22185924.67	20006680.81	28399522.55	28434688.97	24038130.91	22032750.62	17652552.13	19240841.96	41574.36352	33877.87602	32116.11534	32384.82667	29226.86247	6269282.62	6046864.093	6282824.677	5964352.509	6730679.392
8-Iso-15-keto-prostaglandin-F2ß	2938521.517	2375699.776	7699340.457	7049041.59	1530689.694	1320448.849	11132545.96	11313855.66	5166090.318	5162449.681	16517954.58	15855688.17	441897.5072	308769.7188	28446870.6	25129441.89	2480419.189	2638204.363	9125415.08	8824460.893	2670381.065	2406836.868	1663296.198	1785079.658	1058498.814	973118.0413	9514164.102	9253566.13	4418316.145	4005845.115	708872.5818	796679.3079	5383315.36	3911354.128	1463476.96	1417862.435	1554253.498	1877127.621	630536.7051	597186.395	78186.94343	75014.33758	83185.57057	79562.63162	75814.98468	2235464.834	2212449.659	2165281.79	2174747.779	2210710.812
PHENYLBUTYRIC ACID	22082064.84	18049360.82	21067044.64	18311390.52	16094103.06	13533900.35	13113647.99	12150893.37	16775190.21	17151863.63	4814423.141	4201112.189	5234921.111	4318373.991	5869746.394	5170864.483	5919904.287	6001845.436	6054154.081	5973994.657	20490515.88	16598796.32	12635138.95	13099667.24	27131549.18	26360953.79	14660685.69	14095026.78	19904647.75	17619624.79	5292669.966	5056966.739	7177858.452	6122730.38	8456567.948	8053009.508	10281544.47	8460008.815	7869093.203	7443658.324	1281663.792	1747392.162	1471840.27	1466020.218	1661275.676	2765783.493	2535400.869	3115411.787	3021243.032	3423264.153
4-Hydroxy-L-threonine	2213088.79	1523262.693	1565988.698	1394663.811	1526941.397	1111980.004	787893.6791	171499.5698	672973.8035	889887.8732	822761.0055	1225963.292	1332569.031	1259139.937	1257374.186	1366451.77	1195392.781	1115189.208	2195518.604	2094514.678	1410996.511	871262.8096	786773.0077	754865.2811	1530429.139	1507979.191	1343840.911	1188788.371	2198460.03	1777677.339	16018581.09	14925225.04	12418572.35	13534429.78	8214712.531	8707687.34	7172211.871	7101805.531	27094357.11	26282311.14	32834.87594	147030.7907	146991.6353	150031.8829	165861.5753	13310723.54	13418740.16	14712103.16	13757170.14	14542830.5
2,4-Dimethylpimelic acid	5341159.857	6525857.47	5220816.486	4325476.78	5012012.302	5272833.201	6842341.18	5847550.314	5454359.674	3538657.204	7741532.547	7530209.757	3243829.487	5555088.715	5501428.758	5313818.283	5410943.087	3497473.026	5840995.066	5601485.151	6089989.351	4395623.076	4609161.738	3812038.33	6826840.735	7130383.284	6897481.504	7619981.445	5632840.054	3435261.558	9309367.801	9431444.72	27834875.23	23613774.45	12998208.83	12498942.05	17675895.46	9691523.368	11226116.12	10903459.72	40158.49989	558098.0038	300485.0452	382206.7507	479521.0862	3376655.682	2875526.107	3630028.598	4686470.26	4712049.396
2-Hydroxy-6-keto-2,4-heptadienoate	2909861.86	3797661.625	4505062.09	3843444.249	5548439.707	4610355.594	4261705.206	7047381.572	3669479.87	2303721.835	2672448.146	1730726.04	3381156.624	2028586.974	2043446.757	2537102.156	3192054	2928720.995	3547770.2	4884583.627	3142507.46	3502471.171	2140006.506	2867265.812	4829131.074	4794004.789	2951171.424	3575988.415	4542061.972	5377444.958	10680723.61	10603241.58	16096020.01	20025237.14	19117561.8	14891523.83	31764326.2	27718653.16	14331779.54	12163809.3	75494.01462	126359.3343	88278.27561	577369.4781	104084.3409	2536293.338	2225818.556	2307367.518	2139058.383	2929379.301
γ-Glutamyl phosphate	6142256.909	4019051.148	5691882.378	4740548.156	4638637.893	4073745.951	3241773.391	2777134.324	2949982.039	2509060.89	3514741.347	3072829.607	5113529.829	3531916.888	3311834.318	2340882.707	3111548.726	2970518.477	6657222.26	7287607.274	6929555.943	5948873.335	5416374.808	4848658.571	7823447.641	8058540.919	4679479.304	3276738.093	6283565.943	4677205.012	18983764.36	16475302.01	9293680.39	11889583	17688292.7	27360860.78	24527420.49	28745023.09	21558773.27	20938650.4	21325.44181	32868.56966	25582.59667	28302.10763	28254.06671	10537865.19	10679965.8	10678794.93	10330234.04	10452017.82
Phenol	6546484.802	6625457.41	6720901.031	6032376.706	5925965.134	5414660.563	5071808.778	4173290.018	3716350.977	3887381.511	4430158.995	3605119.085	5599085.309	3397300.141	5580194.46	3857523.998	5870278.833	6559414.359	5256185.822	5733413.942	3258083.545	3592741.4	3378279.935	3592702.492	8184296.232	7884070.485	5873121.957	6927058.098	6816831.636	6802608.982	19103260.79	16827077.23	25155538.76	18121558.12	21594663.61	19053913.1	25845623.11	22834698.71	20448303.33	24396009.65	74142.24771	111879.4204	84173.90167	80574.64381	86045.23573	3265924.936	3263866.194	3170016.282	3638998.219	3157901.613
Heptanoic acid	7585642.856	6442497.612	20896775.53	18518650.21	12138768.49	10134636.44	25463082.44	23879294.41	6633229.668	6831436.829	16094933.78	16119946.83	14015224.66	11674415.13	7739459.604	7300144.246	5333071.482	5233174.059	19184819.38	18383609.85	12239375.87	10266785.44	5333625.872	5254877.299	6965107.769	7307014.553	9619051.987	8932304.173	16446106.2	13654674.51	10718718.72	9876349.092	4979382.195	4078131.697	11543305.96	10662079.43	13798062.43	12371515	9059577.442	8701030.805	87727.39826	224145.9423	271783.2424	278463.07	222576.3647	6179569.506	5999191.945	5702484.731	5710399.169	6060527.058
N-4-hydroxyphenylacetylglutamic acid	7657422.118	6619569.663	7297211.737	5875000.004	6791850.78	6014969.605	5121404.791	4843343.907	4340966.701	4206718.179	5638678.441	5285604.817	6379876.478	5099298.393	5277422.705	4799636.661	7691109.087	6237173.356	5691212.966	5600501.017	4800995.295	3794990.835	5131721.735	4659146.162	6508509.266	6402243.261	7056296.989	6731990.286	6784651.331	6044116.232	15148660.94	14234490.76	20566772.05	20031480.28	25125255.22	21388247.31	21454273.83	21245084.38	19213592.27	17365547.73	42738.98878	37976.8992	40299.61442	39104.97149	37804.78247	4172409.604	4278156.139	4311694.963	4301786.159	4103217.896
Hydroxy acrylic acid	1207279.857	1086453.94	7018434.243	7390128.761	1385701.747	1206711.835	4579115.356	4008254.19	2334346.189	2538260.76	5074472.53	4437587.15	1052989.896	797975.6075	6424376.591	5908991.63	1006059.638	916340.4799	8081843.032	8323292.75	5205823.548	4331656.501	1196381.681	1367403.931	3537770.008	3710868.07	5256939.395	4730199.091	9116862.401	7449965.585	20702911.78	21907422.07	25447966.44	23361591.61	13682861.98	12138719.73	23695570.67	23174262.92	17040711.61	16423687.57	52109.6298	48666.95248	49582.08016	92940.16871	89843.78123	5431505.523	5444226.933	5528607.106	5024380.06	5488833.482
NP-021698	9857456.303	9231238.37	6531624.09	5256684.27	5361568.017	3844625.268	2861734.763	2847040.688	7061408.27	7140081.421	5186794.73	4686916.331	4890532.562	3424731.752	7421711.228	6708224.269	9622926.68	9821942.696	5578307.656	4648134.46	2602663.618	2479788.014	7569181.296	8100983.113	4582804.423	4460177.803	10999973.89	9417876.44	7782795.424	6501547.347	4668508.481	5653141.065	10260088.11	11026070.81	25094987.82	22869975.52	15155753.97	11049860.77	14672948.14	13054423.14	35775.69818	34918.97512	208244.3807	35304.56738	34846.11447	4567084.528	4282742.655	4034049.833	4390241.078	4602302.708
2H-1,4-Benzoxazin-3(4H)-one	2539801.997	2108459.403	3891318.452	2961299.112	4307808.705	3530980.691	2648012.805	2085647.83	2352643.012	3339250.964	6285760.17	6902168.062	5371481.026	4761131.698	3648276.946	2389809.395	8136622.136	4021438.387	7518522.242	4621913.467	2212815.916	1815351.385	2167783.733	2309656.926	4638648.669	4989388.49	6579280.31	4075906.708	3518888.773	5665570.844	8679918.696	13672454.44	23442334.16	24496621	7769787.265	17673243.24	19982248.19	19173143.34	12957887.69	11538379.24	65779.05318	762204.6047	67396.30763	562204.664	567140.0155	8179617.718	7884632.662	6224830.204	7366073.393	6939908.335
D-Ribulose 5-phosphate	11495425.22	12946748.63	12966949.3	12593374.89	10713940.07	10378805.76	11634580.98	10936329.99	10815500.57	12869016.56	9399367.274	9607878.116	9894485.6	12939403.34	12069103.83	15608084.73	10329945.16	9522835.51	12145774.86	11767709.79	13967079.8	14539922.47	14194434.71	14495908.83	13737768.46	12069840.06	9878617.201	10248164.56	10769132.41	13458383.09	17022002.85	18039535.66	13924285.87	15712640.5	5572554.485	8084190.581	11330232.94	13755519.88	1752815.32	8349471.342	78270.55532	71230.2599	82844.54734	78387.52824	69146.53436	17163272.81	18185031.54	17184842.88	24737277.13	15537583.92
ACETYL ARGININE	13350084.17	11153721.46	10933471.06	13760147.53	12243402.31	13170879.02	11022042.53	11161923.76	12998011.66	11288663.78	14519629.01	12890122.23	12831214.57	12444399.85	12552426.02	12401888.26	10662087.99	8907540.445	12827254.4	12879569.82	10285734.43	11170750.79	9334295.392	9366680.017	14774178.46	14811825.45	7319543.699	9340838.285	11832352.82	13182806.27	8050894.037	8158917.657	14145424.06	12813023.23	24337516.89	20323946.44	15167537.33	13603223.8	12797873.04	12034610.03	41814.40732	46866.252	46234.4401	53689.5712	44053.80635	7086854.769	6821816.649	7343186.981	7361578.691	7856270.482
JWH 018 N-(5-hydroxypentyl) ß-D-Glucuronide	265498.6987	209268.7097	4300556.089	3221458.631	765153.0631	616747.1287	428034.7329	430528.6327	541797.093	636107.4137	562646.8401	667636.5479	471349.4052	355501.1597	425615.8834	405783.7974	255205.0085	162129.9983	1914976.871	1512523.388	1401891.99	903406.5179	91566.66124	124119.784	576433.5389	610390.6686	334733.6235	264909.275	5168847.987	4271478.746	623592.6664	723834.1558	1725927.201	1938228.547	615849.9522	853464.0008	24050519.7	23382585.61	1391986.439	1559961.454	23314.14885	22994.66591	23932.64997	22710.00565	22754.36729	1317910.337	1369751.954	1635726.924	1429257.307	1534101.606
ß-D-Glucopyranuronic acid	9273178.603	7973592.5	5217052.81	4933044.471	5717866.384	4685687.12	4361905.499	3365073.111	7062874.669	8054339.598	5162303.85	5709033.792	6499645.089	4765150.002	11185228.41	9074670.592	5231527.202	4355194.242	4655401.167	4462598.516	7281986.651	5874080.801	10030720.94	12076660.02	8759889.02	5379096.151	9557951.472	7569793.645	5710871.688	4473756.995	13878257.88	17662994.42	23037831.07	15308195.65	19122409.34	11789280.42	15556310.38	10840439.82	15152549.06	11144026.41	28349.11516	17575.3333	26432.98197	24335.94179	19426.94221	17720485.19	19500931.55	19863929.72	16895494.39	15681966.18
gamma-Glutamyl-N~5~-acetylornithine	5296980.888	5304923.569	4290879.142	3715478.349	5010104.118	2712494.245	3053101.185	3043113.528	2730895.331	2401502.016	3267697.673	3541784.261	5528917.272	4252995.602	4467372.828	4015066.378	3231809.554	3546133.003	2745189.178	3141302.388	3235618.695	2740450.038	3510523.621	3779474.638	6793888.331	5300254.123	5102670.822	1623935.046	4864846.813	4273875.245	10274620.09	9209278.902	16754842.98	24924640.82	12382536.71	19435243.63	8648369.056	4657174.238	13851950.69	12689723.87	45980.74867	35536.99024	41265.39649	40510.47153	38715.10231	3881237.317	3818794.79	3745704.67	3406838.189	3782618.325
7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl ß-D-glucopyranoside	735000.4637	539987.6361	471667.1861	555181.2034	820993.8906	545483.5082	11737072.96	11291714.86	169169.0516	168240.0406	24190060.34	23573039.72	205141.0962	183424.1866	331992.1304	324527.293	3524797.239	3555858.972	1386614.581	1072842.354	6181419.206	5239527.266	328988.3676	360467.4595	285491.9646	243450.4448	427131.6738	513339.6288	278090.8773	609804.0604	676720.2767	654518.7969	714786.9004	538157.7346	513883.5754	496123.2621	560641.0154	364913.572	397010.8764	331760.7401	95501.89101	87057.71385	96232.9377	91409.18474	89211.76758	1035932.673	961344.8517	917063.2472	990016.7566	1065614.338
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid	14414721.87	13088629.16	21842805.2	18660219.4	17881213.13	14665856.99	18278450.41	18880780.02	12689852.67	12481495.52	23072257.63	23848262.17	12209753.23	10293824.05	22647416.5	20165002.45	13395094.44	13058902.76	16844179.81	17214218.25	18237962.97	15103593.12	12034620.1	11550554.35	17599631.11	18841059.41	21657342.26	20303647.48	16395851.62	14727884.37	15565408.02	19262462.2	13686399.57	12102209.9	9237662.419	7801088.925	10357016.94	8066849.996	6544308.108	7206749.069	1346260.657	108662.2256	1297160.132	1465812.3	212750.9538	11245654.67	11183484.95	11077700.13	10799670.01	11186237.69
Caprylic acid	4832676.805	4578497.666	3167798.281	4138433.59	3834880.296	4235255.459	4068243.907	4986551.121	3946297.599	4703691.222	4605734.156	5973631.868	6629157.562	6040791.282	5919219.365	6392140.689	5480156.837	6607592.048	5358135.39	7213269.292	3763822.109	4111853.166	3278900.108	4095491.671	3796786.21	4287192.322	4050532.354	4697360.278	4086352.096	4687602.568	4877908.411	5980083.186	6592880.24	7204833.201	22310003.15	20148479.46	9684146.248	9202807.652	9230404.355	9188188.719	4791736.416	4171125.9	4043469.811	4951493.497	3893785.15	9942507.605	9229552.083	9645600.014	10794657.27	11364522.64
alpha-ketoadipic acid	2494031.461	4435754.723	3230417.9	1638520.305	2254991.619	1586750.241	1368756.142	2203179.494	1523774.101	4952109.392	3137419.356	3003821.838	3066777.956	3530804.409	1864479.17	2920134.75	2135738.04	3539707.287	970380.8602	1009725.299	2690118.268	2661130.406	1038244.409	1121014.301	2377146.55	3550282.258	3750316.537	5940629.908	2155115.662	2685909.657	3559339.231	5434290.88	6908423.421	7719121.768	5251232.344	9449811.434	20611971.95	11883318.79	7334265.566	4673469.365	488447.9281	3394424.022	1751078.825	2714832.998	93663.09724	10729584.58	10590506.45	12508393.26	10728435.78	12987453.8
APM	8962083.33	7437028.707	4244748.213	4175855.546	3688215.504	3525114.918	3533739.688	2856319.435	2850395.762	2930095.716	2474803.793	2097926.018	3664932.589	2797955.347	3642307.643	3395964.715	6284939.217	6078534.706	3541075.002	3340525.783	3559184.686	2625039.97	3916696.88	3677498.388	4289323.757	4464219.827	7709272.169	7324089.918	5154844.12	4502794.902	12675531.75	11548497.13	13027601.78	12046501.15	21488103.75	18997705.29	18111527.67	17712116.21	13528226.54	12451644.65	74208.37349	221481.9613	54539.5445	49890.50622	109552.2332	3282038.663	3565079.395	3941436.121	3466243.099	3384919.947
N-Methylglutamine	2485580.283	3129448.953	2259256.945	1939626.997	2993639.54	3156470.352	3921384.076	4753296.449	3826708.166	3923218.357	19429152.79	18697481.74	4409507.04	3183305.626	16260161.28	10518439.99	2464758.063	2422005.966	2450572.579	3410040.816	4361429.593	2823582.199	3281878.112	4252437.083	4987136.25	5564217.627	2996244.24	3366667.351	2224269.264	3114722.73	18018719.15	17450447.38	22387152.74	17361312.65	20629712.68	20278952.82	7649623.258	13643686.73	17684217.49	17377315.43	145996.3956	75491.5102	87587.45043	84095.78163	81267.75715	4367050.785	3242573.783	4113592.09	4840546.971	6717937.986
3-Phosphoglyceric acid	1412303.561	1224194.159	3747247.969	5915611.221	2307597.572	3293069.345	967409.7419	2005281.706	7020532.085	7041963.48	1337599.083	2143032.556	1800859.505	1231912.37	10996211.39	9979046	1567866.984	5808325.047	6053688.11	8412717.82	837882.3719	2318513.03	2403825.493	3231739.48	1798338.752	3672646.065	2377265.269	2969896.479	4682497.075	6515273.961	1540001.924	3143394.219	3721269.912	2324012.298	2067361.007	3125291.607	7061655.104	4526262.015	10965869.55	39166634.73	25217.29014	85793.8339	29644.47741	54788.87415	52282.62149	3280318.001	4698263.984	4250319.27	3085083.365	2385358.034
a-Lactose	9049235.137	6048081.555	2822858.969	1999213.157	3341286.865	3359905.027	1405498.825	2364652.347	1525641.556	3249530.428	2998096.836	2954482.402	4153785.335	4213183.378	1511921.112	1074413.579	2879903.331	4203255.942	1784249.72	1199883.276	1044719.428	1138106.754	1505714.193	2679663.296	3024133.753	3012431.701	10126044.99	6245583.677	3475751.033	2103863.02	11248447.24	8443921.414	23707443.31	24091709.73	19079051.05	16273592.2	15072828.95	8850909.877	14383451.69	10307332.18	62261.13073	41149.58487	47548.61812	68480.12932	27293.98703	3386314.532	3099584.616	2885143.386	3622562.078	3645958.025
Dodecanedioic acid	21803001.78	20661595.98	9737010.433	7975612.355	6369600.254	5990455.68	8360176.518	7957940.897	13446380.65	11248239.17	11972336.81	8171493.499	18357331.38	14948316.63	9276998.285	8819950.303	17545624.22	16250280.76	5152842.014	5095499.249	7900275.441	7320172.827	14121977.41	10419142.14	11617510.98	10477157.72	10460524.01	14036415.98	5454108.276	4763377.727	7033903.154	7669972.129	20451753.91	19137759.31	18143479.41	14766244.59	18175620.23	16017579.98	14360436.15	18700971.06	128588.9127	137234.8641	96289.42919	164609.7276	135239.5621	7072360.568	5472601.533	4869305.565	5254765.259	8031491.932
6-Oxohexanoic acid	3316647.719	4953907.141	4703822.439	5350034.261	6356730.19	6528262.286	5563702.291	6513119.629	5686943.043	5444322.5	4290267.787	4381248.454	7672527.308	7967803.486	1915819.539	3264076.697	5783157.329	6279341.007	5153768.163	5941055.951	2121819.92	5038424.647	4339828.174	4452408.644	8810442.151	10126888.27	9513482.787	8609664.744	7387457.606	7639977.125	3668308.754	4167696.549	8642095.097	12906561.07	11697059.91	9691592.52	11221250.91	9310843.202	2697738.204	2808922.766	41960.56815	3149903.405	45884.94897	46975.21438	3013462.391	18650233.95	17998435.49	17611376.52	17520453.56	19006105.07
10-oxo-8-decenoic acid	5567759.679	4957763.166	4577125.227	4298267.195	6659594.579	7777024.185	2490680.163	3203656.681	2871115.773	3738526.171	4180329.117	2974273.462	4174412.198	3386802.376	6633108.419	6216286.983	3366380.583	2966667.292	3484383.608	3282858.669	2894529.836	2735561.063	4860424.896	4268889.842	11982793.31	10479697.85	12871773.36	7163431.126	4757117.797	2998210.246	7358980.421	8808033.077	17795689.01	20748487.83	12476429.1	5931059.067	8053369.72	8770204.834	3843650.641	3780369.459	356126.1747	296721.8847	458483.1336	266822.682	270422.2788	2863498.573	2809084.671	2694488.812	2682320.986	2791209.479
Resolvin E1	6972280.007	5784295.809	6280632.792	5988285.135	1963026.477	1685108.46	13184526.48	12718555.51	6559054.977	7023363.075	13757286.64	13614823.72	5871898.176	5479724.349	19819691.49	17159931.31	6543803.037	5822763.682	6583702.707	6188223.529	4670820.22	3716835.933	2246922.498	2404163.472	1733859.59	1884115.648	9436316.347	8847487.125	3004251.275	2911714.375	1532951.337	1530688.016	2613685.146	5568000.573	10173966.07	9710723.62	3115608.129	2168570.931	1037382.405	1259748.205	55611.5011	63342.44394	62769.61084	57142.71644	59766.96033	2698769.287	2695833.651	2777059.272	2472260.603	2792670.726
6-Hydroxy-2-oxohexanoic acid	921437.0445	539380.9419	949454.9426	913578.5376	2678242.58	480541.0088	3361492.471	2688655.958	1718531.969	1382528.278	2082137.719	1978279.235	1054047.983	971833.2547	3453943.653	3477860.065	299768.0065	656103.7383	1737519.199	1751045.522	4149811.886	3248440.737	2645615.471	2747406.74	2299642.838	2063398.553	1041763.263	2581124.79	2029857.204	694696.0179	19958662.32	20868509.43	4816783.867	5287916.722	3298850.958	2976111.405	2944978.185	2964320.079	11583142.79	11659088.91	512356.5743	1608473.393	776415.8782	39698.70562	1297404.139	1753405.261	1816565.06	1690790.855	1443458.097	1546546.526
Heterodendrin	4262046.958	3213291.911	2998880.06	2837269.088	6249965.878	5577340.502	3421858.216	2610113.556	3030405.089	3183842.348	2862003.457	2707315.017	6112049.745	4777565.66	3660284.825	2837983.552	4039604.656	3179754.6	2857945.324	2846013.25	2816676.879	2742043.424	2744428.175	2543200.468	4791397.648	4268527.326	4028310.887	3911387.484	3381709.949	2755102.275	7765495.896	5954357.985	11377753.27	9852112.065	19855887.41	16777601.05	12416028.56	11517081.62	12071170.92	11534578.93	47069.91853	44086.38308	47587.15403	46549.95158	46783.27676	2500991.159	2356085.652	2099091.424	2109331.966	2379469.84
.	2921347.608	2659173.996	8866849.599	7680443.19	11058326.19	9075967.19	11377857.34	10559627.77	3175528.035	3166009.988	4085429.203	3831596.881	10961612.99	8351814.645	2342071.758	1963437.685	2577128.809	2872956.192	7802814.007	8150092.127	8327839.588	6936778.737	2856527.886	3110406.788	6163248.984	6324127.111	5982063.835	5853019.814	9554323.15	8116989.456	6061614.142	5947484.189	6327847.126	6834103.801	11814419.96	10231047.8	20221016.69	18459860.81	5457841.557	4944455.786	198143.598	181524.3605	221213.2299	107331.7553	108621.5861	3867398.294	4036989.938	4151215.724	3838052.711	3813603.89
4-(5,6-Dihydroxy-6-methyl-1-hepten-2-yl)-1-methyl-1,2-cyclohexanediol	3562009.734	3012688.611	1704404.749	1466445.968	3824933.76	3260947.203	3129079.678	2749625.079	2106962.838	2343181.857	6787640.456	6742314.806	3971372.526	3570955.388	5758694.116	5653226.092	3663747.034	3360287.214	1538534.477	1515897.323	2324242.928	2080202.011	2342687.802	2287769.388	5396733.263	5420161.002	3747132.443	3714510.784	2102312.325	1655921.447	7902312.981	7954974.786	19801668.88	18694229.66	4941503.27	4913270.815	6940462.937	6603754.111	10086489	9399245.75	43567.99476	45072.50247	45648.85808	56477.68321	44388.96498	3023516.721	2981900.831	2831336.099	3039323.209	2914424.372
4-Methylcatechol	4138479.68	3601736.222	3169286.159	773005.5206	862736.2166	1648760.675	10820890.78	11125370.92	931240.1219	2051563.388	515344.0977	320733.5859	334573.9825	1187844.032	10227554.32	9516001.797	1005235.462	1054918.548	2173689.558	2301476.999	2015748.34	1173040.061	1945524.159	3172123.167	732601.4673	944729.2453	1585709.72	774831.6304	3692207.546	790857.7495	12862589.58	11939045	25295953.14	1787280.018	1819152.289	1940410.161	5298356.936	76194219.05	4783039.86	4959860.236	142010.8313	2007230.835	167774.0232	339970.4617	296508.103	2507837.611	4404794.355	2507837.611	465253.8279	903096.0737
(3-Hydroxybenzyl)malonic acid	16853061.07	13685117.25	9888643.151	8643613.673	7481604.693	6793738.261	7644080.827	6861050.448	9273996.107	9230983.838	7468788.319	7286481.225	15683653.67	13213557.03	9732041.767	8173629.547	8452698.984	8907614.87	3780532.864	3966598.685	8740282.642	7846715.876	11193859.74	11541996.83	8973322.167	8480570.845	9371398.977	9383290.525	5041675.606	4559231.724	11323813	11960792.53	14339760.29	11947751.66	13503178.06	13524227.03	13416180.66	12671354.97	18200000.18	17708494.69	85396.44321	48205.68684	63706.39689	79614.68608	80274.06943	5419358.948	5298467.82	5216558.954	5314046.564	5454547.527
Decanoic acid	2745881.706	2763961.325	3085517.918	3205744.534	2990962.116	2723786.487	2904628.032	3421975.994	3493171.668	2582104.349	3091978.574	3170279.915	4348330.362	4144713.731	4548245.604	3361593.07	3969741.535	4208816.913	3822866.018	3975521.459	2886000.298	3097700.338	3485712.813	2963391.017	2499681.704	2966431.05	3498522.795	3366863.531	3246865.355	3994571.926	2939682.356	3715860.308	4087869.499	4571682.074	18874631.86	14767205.59	5624721.215	4555558.116	8223016.647	6867260.931	2618576.123	2872180.215	2606159.975	3060849.329	3077901.784	9119409.429	8932413.136	9217754.578	9954195.628	9632853.662
MFCD00041500	531402.7363	524673.8784	749208.356	575263.8695	455726.0293	477134.671	640129.31	462191.8098	404907.5181	389659.142	470501.2658	539308.82	553630.9151	419138.7018	22236830.31	20295890.03	391787.7794	312189.405	346810.4962	470343.1397	730411.0231	638889.2186	723863.2671	749560.9151	391006.2596	488890.3654	752801.954	712240.5667	487603.7042	435081.7751	564281.9615	799170.1987	498504.32	400470.2034	655397.4663	502366.2698	510770.1091	414736.2967	540182.3104	575220.3643	591853.48	822827.0368	348304.1441	225193.6472	332340.0667	756719.5112	692380.8034	620752.2517	453030.9967	544110.0165
guaietolin	12367821.44	10991387.31	10862787.59	10964151.47	5634590.371	5079822.081	9595570.04	4995189.771	6563584.376	6640316.036	10074560.26	10425338.96	7505901.513	5681605.183	11782408.24	11107984.45	9983733.365	11550309.88	7133921.632	6252643.097	5015572.358	4059790.152	5037950.89	4421619.935	5222816.017	5760770.6	16828774.75	16725782.82	8105841.697	6229094.739	11684539.62	12440143.54	12199813	11909814.62	12970377.44	16104398.43	17703592.76	14592493.53	12304306.63	10106852.35	321081.2726	224880.0824	252679.1397	265354.569	54103.35947	4731188.254	4677456.323	5086540.084	4512506.937	5213168.438
3-Hydroxysuberic acid	6048153.963	4958900.178	6518359.34	5395178.783	5738020.385	4376742.921	4941331.329	4020442.835	3645880.579	3631662.111	4746516.244	4471524.929	4522600.42	3479650.864	4784387.358	3948199.553	5818363.131	4892431.519	5411771.2	5029850.349	5412645.785	4080002.439	4593249.396	4730993.969	6531848.334	6850328.994	7975640.786	7137241.567	7081791.898	6934691.665	19273787.48	17477527.63	8010295.452	12352596.3	4910857.429	4862775.161	4730456.598	7968687.36	10152514.38	11195918.21	282189.8679	311489.4693	40498.75385	284998.2054	292263.2294	4308804.427	4393154.759	4381565.137	4215969.313	4204115.233
Succinylacetone	4878403.853	4981960.415	8924013.246	5099045.617	4380710.554	4635469.478	12495543.83	14011841.94	2927696.521	3602153.508	10139522.11	18320674.29	2308393.042	2780784.918	11651658.8	13605268.81	3601744.108	3659793.972	5549209.696	4037600.405	7031663.848	3825299.988	5048127.245	3533991.391	5553344.693	5199830.295	6162594.66	5230672.729	3710721.111	3287975.718	9075255.03	10375394.93	7080745.515	4671742.185	4711214.643	5664585.45	9310578.028	9337395.062	7757136.393	7351146.795	580372.2601	1143667.727	723245.6369	803730.1338	945224.7282	3170350.537	3436434.665	3852127.169	6454724.872	3281894.371
L-(+)-Tartaric acid	11149948.41	3219948.467	6181212.944	1154875.447	2022712.051	1428387.235	5044658.757	1428597.664	455070.6452	1814852.96	8192585.785	2829258.551	6861448.023	1501822.28	6882987.687	2786252.261	877782.0624	2120615.558	670854.102	1300511.37	5275774.758	3044809.085	1651669.224	4975980.88	3156871.536	1917145.687	7347644.753	1651567.765	6546172.069	1476419.31	20447595.2	22456403.82	20513564.2	20815759.61	1165425.794	16248183.01	11313940.73	11419946.63	10535474.19	10745719.71	1837567.529	2035288.191	1741529.678	1848791.39	1724791.812	1446059.177	1802686.066	2156796.115	2021466.412	2008269.418
(2,4-Dihydroxyphenyl)(oxo)acetic acid	7358384.578	6212136.942	10635545.17	9255149.19	7826279.629	6913564.86	6103900.539	6484098.999	5608500.548	5624927.715	5871238.218	5912271.374	8562696.372	7752605.092	7657463.205	7282929.825	7000753.662	6301066.222	7643241.187	7186487.024	6580975.789	5690495.822	6533690.558	6595019.776	6755243.12	6639445.898	6356831.177	5671154.083	9036235.082	7666376.783	15132368.18	14004939.09	16456722.29	17565905.33	18296012.34	16508472.76	14261621.2	15023864.38	15011704.52	14138646.46	51220.31515	37249.29673	38117.86228	36800.22039	38089.70079	4711684.078	4675950.041	4379328.133	4377254.108	4445471.964
6-Methoxysalicylic acid	13642881.7	10236439.4	16264038.14	14801081.11	7876847.38	6179687.777	3940340.163	4018555.585	10304094.57	10427620.79	10265591.96	9097890.434	3575051.742	2443927.628	13166575.27	11335502.56	9164144.778	9146780.572	10218353.93	9011195.143	343541.3003	213202.0912	192167.5178	454995.8621	4568052.389	3815499.105	22765247.88	22006205.91	9009358.277	7486770.677	731675.4047	678672.2016	5795048.463	6272010.667	4610510.912	4746846.678	1304598.292	1401766.142	1150265.9	1607362.13	371694.9011	222904.5835	283929.0668	247598.9343	248730.4492	257844.7135	2808082.417	219002.1694	2793058.536	2947238.297
Glu-Met	5750895.566	5730402.985	4908788.12	5330921.775	4883146.345	5949296.686	3150332.593	2576420.433	3826685.055	3584354.445	3080975.322	3039444.567	5949564.236	5220487.328	4603506.474	4661775.179	3135913.404	3454419.098	4614201.951	4928236.518	3476237.282	4132035.999	4774906.249	4695702.51	5706292.238	4635507.733	4812660.044	5155937.291	5240366.007	5569846.015	7557479.509	8326349.512	16519126.67	15639996.78	16846003.87	14746608.39	16259467.52	15495640.26	12520956.63	13572651.96	34996.50487	28060.17806	35070.85154	33251.19055	28366.90656	5788404.025	5408619.399	4954062.66	5182487.543	5613307.008
2-isopropylmaleic acid	9035729.912	6955242.937	6359757.992	6047046.392	7879999.829	6904842.999	8370301.292	7747321.486	6040942.039	6107589.524	8573350.665	12036981.79	7136440.013	6148546.965	8570825.694	7687190.35	7460255.454	6705548.906	7382880.688	7108097.643	7414874.818	5508584.597	5894431.408	6498723.942	8770165.966	9352094.539	7271938.986	7038920.312	6185095.141	5405704.094	18143820.95	16907334.18	17547326.36	17584061.18	15315310.29	12512500.45	10543535.69	8349440.862	15921527.41	13767013.73	689605.4859	1227882.883	868889.5679	1165207.396	1047601.198	5214579.851	5313200.103	6152127.31	5935485.124	5975047.831
1-S-[N-(Sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose	7080061.978	7725187.372	8685168.589	9189723.605	7845656.043	8279331.159	7648177.135	7961377.775	9694983.128	8863242.218	9438027.22	10111810.62	11969592.95	11093447.4	10297452.54	9557477.367	7961839.851	7755082.257	7979233.286	9103919.098	8154916.408	7783141.599	8274295.716	8577158.916	10418965.86	8992034.066	6875345.836	6583519.768	8591085.874	7932303.958	12456307.51	12804166.56	6524690.242	4700732.362	947518.4952	886983.9558	1476437.775	1055253.216	6507558.445	4035274.985	30824.54037	113893.1178	33927.91554	49315.31178	64147.81834	7043437.87	7478953.086	6949784.24	6604064.096	6643869.941
8-Amino-7-oxononanoic acid	917397.7251	588879.0067	406233.5622	595358.7794	2752723.456	2081988.781	473370.6852	529002.7059	198665.9506	235034.5649	450470.3372	343213.6694	356193.7502	209539.6169	568609.5407	465348.5069	291686.6977	305061.5975	3585645.61	3795462.376	572477.9181	138856.3801	309367.0279	308968.5104	4562781.219	4023965.821	3524978.38	4270072.535	4097311.588	3889508.54	11566981.26	9789570.228	17329811.87	17771873.41	745165.6751	1170903.285	15649750.55	13553916.48	644426.3222	1457632.888	99285.34598	134080.2194	104971.6689	121467.4263	101700.2675	1688527.536	1663769.976	1619363.218	1434417.677	1675060.609
Salicylic acid	4157439.975	3123086.211	2995137.939	2766627.062	9860135.552	7983599.486	3822279.039	3608594.442	2740274.856	3584400.383	3046175.129	2178951.111	2799696.653	2621008.703	4340213.118	4208615.471	3124682.317	4136642.48	4516212.047	3448648.227	1851654.176	1509970.444	1993478.786	2690865.01	4335691.077	4512215.725	7942896.711	5565282.927	4340680.771	4109826.238	4476992.001	3766579.023	16798763.31	16287192.55	9242654.639	7864521.159	11587951.18	15093178.55	3376419.396	3109880.506	166672.4773	799408.3879	302497.0223	41032.61291	44248.25166	2880731.475	2902840.136	3242086.897	2569346.245	3196818.621
Methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate	4911200.718	5022667.705	7974637.219	8225673.652	5544410.38	3423427.389	3853539.64	5583381.988	5563599.609	5698145.974	5848067.037	5977940.337	1176552.809	1165941.637	15936170.24	14857138.77	7065496.584	7044068.046	7815206.151	8725968.704	4348854.303	4164059.807	1980751.707	2004589.036	1274024.922	1759525.875	9933836.593	10433253.52	6226300.155	6910075.389	1222904.652	7139650.607	5974257.189	10044937.51	8118012.276	1364852.98	2915071.19	1498365.799	5808441.623	5881061.574	26863.97719	218552.0637	168584.9997	231434.449	229236.6004	3308698.633	3432783.468	3202905.007	3528934.634	2979199.228
dihydrozeatin-9-N-glucoside-O-glucoside	2339905.662	1731377.628	478997.9832	431614.394	891727.8604	334709.0124	317173.2113	239539.4043	139617.3334	118328.9372	705398.1413	839969.5469	887419.81	552591.9624	454550.6101	492689.0041	400329.5222	309401.1607	264748.159	371359.7545	362645.5594	356940.1126	386038.7944	516317.7273	2608590.815	2267836.608	3765449.902	2482148.979	1435306.871	825705.9385	34401635.27	35242004.09	63180069.55	44694560.33	7800681.861	6032382.877	12918843.79	7904692.825	2068795.81	1503764.782	99435.91081	33717.57435	1933321.643	103006.1644	50552.14569	188903.8798	200107.0852	967001.1911	195283.9059	211205.9889
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid	8217463.491	6538464.062	5116028.399	4559335.857	4112439.658	3815597.31	2215020.189	2021939.349	5674061.557	5688665.211	2888825.832	2781971.168	3905541.016	3482902.946	5581449.419	4853344.733	6637336.802	6250905.572	4154541.773	4140538.62	1686778.041	1878744.17	5129224.972	5564545.562	4120285.556	3911166.897	6062279.24	5793645.177	5242178.217	4428343.238	2180284.724	2430268.636	5722027.49	5732180.405	16853916.21	15066447.19	7731952.834	7012106.731	14023317.24	13787092.43	42014.57738	38524.11207	41838.40538	40607.63572	38510.60781	3100205.031	2950679.725	2865957.264	3087042.86	3166605.948
4-Hydroxynonenal	1400938.434	1096407.02	1402157.283	1203268.515	1541545.718	1125674.385	1481636.832	1569511.42	1955887.105	1849788.081	2646201.864	2680068.066	5048450.007	3920010.197	2666428.971	2072502.226	5155926.041	3955074.901	3940409.463	4182671.62	1339195.643	1305780.361	1580022.654	2002525.29	1091688.089	887472.3106	2448010.31	2046255.599	2031697.34	1404128.396	2077504.718	1861192.731	2786454.834	2796774.892	10882909.5	8945767.245	17998549.01	14516814.38	4940351.917	4234606.652	739458.3581	1050375.582	966746.6338	963501.9402	758913.6077	5642332.839	5383749.217	4474409.144	4596515.975	5136469.324
(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl benzoate	3248711.364	2959923.35	5780680.469	5243703.046	796420.1482	595997.2622	1336244.763	1214726.693	631379.646	736867.5833	13353000.24	13907856.77	105887.9651	69938.39352	756853.0567	604571.3743	1950188.946	2167876.707	1873154.98	1989387.089	915772.0855	813479.5535	142083.407	95012.07707	253996.1034	139855.2762	16653574.57	16234544.99	13250677.4	12961333.66	1339635.55	1840240.85	817245.9745	765659.5311	5176136.054	5675544.387	1266053.718	162914.9674	946635.3168	903049.504	44947.6883	52564.69981	45865.92003	48009.4809	49164.83748	1669000.108	1686724.695	1731035.5	1722931.603	1695196.121
N(2)-succinyl-L-citrulline	384849.1918	350873.6249	281964.5048	262823.8428	284228.6707	459023.1404	276136.8928	293127.5148	251792.8063	302253.4505	335263.5132	440716.2743	829284.3928	702815.5422	1547067.701	996896.5022	411179.4242	424403.5283	689870.2861	844688.1577	337716.8367	477183.0804	360254.785	336039.7886	333985.5075	278752.6038	577462.6741	323873.2899	1044535.637	1348625.838	972681.1849	1633527.773	1969624.751	3403714.476	1311845.1	4454273.232	15021664.49	14766984.31	1805158.347	669029.7822	64746.94967	49981.53906	59015.71962	56147.35682	53324.6228	1180607.522	1284293.76	1312946.553	966358.0938	1068105.261
Phenylethyl alcohol	11994638.8	10176570.86	1409741.056	1539538.305	3530236.896	3013614.272	1672604.573	1592073.747	4199000.529	4063317.393	1897095.851	1475666.673	596437.5177	467892.0699	7156962.049	6768056.592	16145100.38	14994846.53	1618732.712	1490703.727	3349486.974	2782769.989	4531483.183	4342333.091	5056594.96	5023809.959	758685.7178	545142.7768	1354751.747	1057222.136	1083608.503	1141133.096	5388293.818	5180451.658	952078.3952	687768.5654	3713112.138	3796016.79	552719.9416	522036.541	43814.11887	106580.8703	114630.3748	110770.8479	128224.1456	1736466.979	1631934.091	1640772.033	1669055.725	1851063.764
NP-021797	9767898.178	8040233.232	9254007.595	8300473.439	8525880.485	7441325.033	8249311.119	7625631.839	9012169.723	8778266.503	1940048.351	1843285.9	4562796.674	3884729.92	2275421.26	2224713.648	3432770.195	2963437.293	3495105.131	3569609.669	8981336.612	7864333.565	8601166.967	8455463.158	7633293.934	7444473.662	16127153.05	14914230.71	12944649.08	10763199.42	2755016.053	2721288.325	3639217.602	3521122.735	3688899.152	3575812.124	3132588.012	2726240.198	2586313.531	2440644.805	1968025.786	2158925.682	2104330.655	1878184.795	2036411.858	4282840.513	4492935.929	4733210.441	4325334.718	4308352.437
2374	6347988.173	5099169.978	5063846.655	4467423.097	7399869.34	6082131.764	5219372.02	4322471.409	3743129.099	3570716.406	6437682.471	5843308.704	8894588.091	7421544.444	6582510.758	6310986.398	4872876.838	4842611.842	4550355.087	4140733.189	4719184.5	3484576.634	3793660.795	3835199.972	6847061.123	6986845.914	5539572.842	5026973.803	4211681.496	3763629.462	9449102.573	8472141.762	16504307.65	15650085.64	11348432.24	11776168.67	7964703.947	7678982.38	11320118.97	11371024.67	73169.55698	267296.4634	310209.8882	356437.5661	241285.887	3660306.932	3698683.112	3869637.903	3378654.921	3780753.365
5-[({(2R,4S,5R)-5-[1-Methyl-3-(2-thienyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-5-oxopentanoic acid	313568.6126	285219.6068	696347.2439	624756.7055	202472.8172	261463.0291	1310361.559	1131916.274	2780288.846	2974310.877	227610.3441	342616.3078	202127.5511	192092.766	557208.3527	400161.614	198073.6376	198624.3481	481355.2332	444327.326	1462948.521	1275288.936	15573693.88	14039416.74	2661611.391	2252357.138	214949.6389	216818.9331	1228942.927	983116.353	201294.1833	203906.4572	8837877.167	7430615.099	922263.7744	462393.1968	2616929.345	1741177.897	468455.9086	446875.8146	168336.1025	165912.8153	179945.4627	171538.8393	165549.6332	714803.3483	776393.5722	803514.5784	720798.1182	680960.7722
2,2-Bis(hydroxymethyl)propionic acid	4449821.408	5597551.218	4212520.88	5564770.63	5021423.667	6329759.178	8642721.271	8296134.923	2092077.847	3839020.505	10741656.7	12906758.86	1841894.31	4371712.623	4823351.795	6398565.677	5461002.607	4138763.874	3241141.249	4677454.482	6613216.681	6287195.923	4818164.566	5670610.774	6925724.111	6871155.08	2623845.39	990514.0347	4193055.86	4013925.043	7220574.886	6698309.47	16815906.3	14198826.1	1850482.988	1697667.318	904868.1297	13491082.94	1964727.784	804761.1483	229179.3006	453523.6836	213710.0548	333941.3631	305716.3077	4660573.732	4644750.214	3889730.742	3798351.852	3540437.564
3-Hydroxy-2-methylpyridine	4653215.103	4124722.168	3571354.952	3383858.246	3959919.964	3801863.213	836265.6303	755610.0295	3374076.036	2482048.712	510860.8398	389346.6296	4058826.389	3283291.448	3383081.766	2990973.474	3443651.885	3371975.323	3392602.158	3248840.77	484380.2858	277880.6781	3257330.971	3161849.298	3994572.203	4045522.086	5130810.382	4888685.849	4407415.356	4560523.046	2289771.123	2105335.02	12898578.8	11795879.1	15226075.65	14536041.74	11922897.57	12264150.37	9047656.344	9541130.947	103108.403	73432.8937	90138.57319	86070.35142	80416.77394	1988292.314	1855443.114	1783143.609	2078236.225	2078189.375
1773648	8894934.243	6680754.948	10931966.73	9607408.053	11055780.83	8218206.773	9499461.841	7849165.307	5826544.564	5318477.076	6040838.151	6580872.625	7522748.653	5561914.478	6613205.411	5921502.928	8398326.862	7687926.461	10619704.05	7645203.069	7416127.683	6062382.518	4168847.661	4664131.12	11158962.83	9593197.856	7764260.078	7193140.529	7361018.062	6913944.13	14449318.2	11722173.06	12289137.59	13406332.27	14607412.84	13986613.03	16085781.48	15148605.55	12348969.24	11081794.24	116635.721	251979.5923	1140845.825	315369.6563	126759.2733	4491112.691	4364880.751	3818324.573	4579077.855	4079283.926
Matairesinol	1718974.969	1434897.74	2988689.672	2611212.756	714800.8393	596111.9712	15986329.36	14308976.75	1936328.646	1741044.949	7577026.278	6738090.573	303579.4659	239218.3541	5466142.381	4830765.957	1529277.003	1405597.473	1614887.094	1538059.904	1377563.928	993779.0699	499993.1868	426340.2142	177375.0735	141497.9168	6391047.708	5689290.41	1900308.64	1630709.269	304429.3463	266206.3366	686136.6571	927502.961	2081357.45	2148289.935	674895.9696	481781.7427	216813.055	560169.3422	59964.16807	64962.66863	63245.16716	61550.20792	60687.24804	1148760.721	1090851.508	999510.2848	1105718.483	1118964.361
Protocatechuic acid	4851461.042	4257511.609	4919006.637	4466275.26	6199728.18	4452317.719	6252746.548	5663961.812	3347558.88	2887763.457	5524869.026	5785600.355	3446745.635	2739063.76	5448723.243	4652861.708	4194539.873	4355298.895	4132047.787	4252859.961	6052834.622	5098997.527	2818714.977	2876456.961	7307704.271	7170083.634	5196435.847	4705428.485	4631652.728	4342451.385	10498637.74	8576483.166	12527446.47	15749808.77	11198607.28	10052630.99	11082467.82	10367531.07	6617192.378	4345672.09	201077.1543	248509.9759	62602.4074	236836.8171	45427.48852	2590834.068	2662848.274	2888161.454	2775753.79	2782890.231
Glycocholic acid	371026.9929	226224.8681	189683.2927	248875.3524	157922.2513	80914.39121	111449.0042	142732.574	783126.6373	608941.28	95771.59643	94920.25672	140108.1088	110243.4902	224578.0753	203252.0962	224675.0395	155664.5174	161904.8049	151924.8869	79726.34826	121821.5873	1320342.458	1252817.752	196404.3389	96735.35371	666014.4996	584507.7155	529385.4365	443907.6131	127328.3665	147206.8834	3646132.797	3835034.236	2469503.311	2393499.458	5055149.861	4334691.457	16097096.78	14240417.12	58108.76768	62304.78132	60107.87993	59416.35029	90121.80593	991402.8749	1067920.076	1215774.925	1135544.553	1049546.701
Norepinephrine sulfate	12738722.38	6810931.712	4362241.169	4431303.963	11521176.66	6634793.631	880174.9768	778951.8671	2025318.528	2223910.284	430510.9553	324315.5427	5005752.956	4896052.581	1842315.263	1874102.644	8351047.642	5423064.325	3472293.062	2388217.164	5500565.744	2092565.11	2897308.776	3842533.728	5606618.783	7421546.114	10303601.4	7752150.664	4823313.142	3161780.061	4561397.12	5235222.032	4196667.762	14739468.82	1126605.097	11870505.48	7712407.837	9944501.348	9394141.504	8382556.287	63915.59768	78489.44636	67851.24325	68444.67477	74839.38187	3154250.677	2926152.24	3599143.376	2948470.597	4012005.662
D-Erythritol 4-phosphate	1267896.477	612649.7576	1414465.805	706211.335	665196.2667	229498.3327	598106.3823	217747.6253	224305.9316	261507.8672	781578.9002	390282.5217	359912.0946	204681.0985	561161.2856	204263.0936	553918.1517	737538.0254	837561.0426	960804.2721	497552.7629	159808.5853	570472.5096	474885.4498	783251.7494	937153.1648	957304.6531	749643.3726	1854881.386	1597447.973	4753883.746	5122274.727	10700894.61	9121322.958	14687374.68	8514667.322	11174573.9	7607654.526	11093816.8	9760476.286	45996.6317	79150.43711	30116.84333	60089.26354	47006.90743	234933.322	260564.2044	883821.321	1189867.646	858277.6749
N-Acetyl-L-leucine	645683.3546	540424.8455	632186.5555	503180.1035	279100.8805	788698.7738	315432.372	361731.9178	230033.0072	307579.8692	315962.5099	527352.904	287870.4917	402910.3181	390214.6116	330395.1729	208323.9943	272608.1699	3061542.094	2930946.19	813474.78	679193.7339	339931.1013	376441.5867	874394.4274	970571.4416	799024.5394	679293.0606	295421.7298	489290.161	13261768.69	13038513.6	10589510.85	10511294.52	5488871.731	9891778.41	2625638.023	2385899.822	2048038.02	2686238.07	42484.48945	538089.2297	137510.3256	170883.7513	339515.0069	1821785.008	1797934.877	1834807.983	1678518.031	1886823.997
Prostaglandin E2	3263294.866	2467379.925	5537304.521	4901975.036	1394645.366	1260427.195	10022566.77	9072010.501	5469629.731	5480348.638	9693793.249	9030455.73	646506.4847	580362.4762	12478157	13487538.75	2206212.861	1974836.348	5088376.339	4956941.078	1879287.476	1360798.662	1197364.385	1259044.821	847565.4395	751271.8749	8219723.467	7865160.233	4452167.512	4046870.219	528492.2125	515222.4695	4278816.325	3808717.905	3132195.377	2569956.101	2085590.542	1586973.561	1531241.979	1563712.855	60383.23911	69143.69544	67219.61328	63571.52907	66464.99509	1799743.18	2028317.887	2442708.982	2163901.16	1943589.094
4-[(E)-2-{3,5-Dihydroxy-4-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]phenyl}vinyl]phenyl hydrogen sulfate	632174.6747	467605.8519	1844439.438	1626168.746	316914.777	144010.9901	3087387.504	2970563.537	999155.4419	1041413.094	4192018.002	3783399.039	2223641.137	123405.9429	4772926.601	4222538.01	576800.4634	433084.4427	2088372.796	1941381.633	454890.6089	282291.8129	100034.1647	123390.4866	147156.0452	2810615.176	2265815.885	2287161.62	883535.5564	732565.7666	269687.1387	165169.7488	1006130.902	786220.0667	14081483.09	14119356.09	14010993.52	159382.5683	12330977.22	11499876.7	55381.01931	68333.04107	60965.53623	61546.21003	65730.1077	308103.0958	319495.9465	346395.1669	381272.0258	315669.8003
2-Benzyl-2-hydroxysuccinic acid	12202705.37	10509596.24	10202782.76	9169743.109	11248692.79	9720710.681	5399203.384	4988889.265	7413655.482	7498138.063	4724508.363	4751395.143	9917525.842	8000983.739	7194063.819	6129867.681	6097926.462	5851204.128	5205305.344	4952960.492	5812485.259	4983312.829	7592777.455	7869242.506	11644450.41	11763338.57	10876299.92	10871529.26	9223712.557	8143255.037	12748089.5	11816334.35	12665984.52	12389134.9	10395389.41	8932957.333	12280466.67	13182492.44	13813398.84	14094669.05	47098.84664	187890.2522	46314.24294	46342.0326	45027.92781	4813283.361	4719153.52	4727307.851	4933395.418	4905563.402
ZINGEROL	7629116.427	6254351.568	3519469.875	3017782.313	4794672.074	3947011.449	4064702.955	3869122.861	3434296.449	3615516.564	3964164.549	3375606.755	4040191.778	3924328.514	5832844.26	4844472.641	5717469.672	5135610.684	2715660.871	2741928.658	4332673.569	3644489.536	4105694.64	3810199.383	5427834.497	5403115.305	6429424.947	5171585.978	3320608.437	2760540.402	6057120.467	5831713.57	13677441.72	13110169.99	12138362.94	10760096.37	11031445.57	9468479	9201848.369	8942670.989	190544.4895	39568.04437	159604.5382	195348.2984	168999.2172	2902616.539	3140124.304	3364172.995	3114225.22	2901403.385
Methyl 3-hydroxyhexanoate	8868218.662	7228018.613	6394613.131	5785685.137	4840473.301	3572846.062	4219361.413	3860120.797	5733737.68	5542941.361	6304589.616	6156781.735	3087673.565	2479794.627	8455155.494	7437782.091	5677388.396	5292562.628	5271715.863	5976459.477	3839131.681	3882198.362	3645073.033	4146290.638	4126563.261	3620348.803	13430145.03	13248292.22	9543575.895	8303970.69	957470.3398	1492765.994	3699982.863	4099313.823	4228959.226	3040717.751	7487770.072	6721069.614	1276229.168	1504937.493	154607.3749	322216.3081	171730.5362	169028.0814	187713.2225	2659878.491	2562334.478	2230987.24	2519737.976	2403938.881
12-Epileukotriene B4	191813.6633	151789.6448	1187993.733	533134.7634	128339.3024	99299.25055	9823152.903	10156876.6	563090.2764	632365.4032	946913.9471	706407.153	85747.92516	88624.69841	13287424.67	11642490.6	115136.7774	87412.24618	1202207.749	1082235.86	406599.2793	358737.5877	96225.18226	150928.2388	92181.82604	89598.27617	1450175.31	815875.9926	644342.3017	610653.8018	88459.27792	89287.45609	462565.8995	474591.3008	124547.5419	124291.7405	144679.7515	134458.1129	98596.65602	96830.43185	81329.63821	74108.71738	86477.15504	76007.35508	75252.72397	1115245.557	1123078.452	1490828.592	1121966.414	1475261.349
N-Acetyl-L-histidine	4725027.112	3692853.395	6380037.091	7533831.761	7915574.742	6783129.458	4098076.282	3487946.215	4946188.274	3409359.282	5206735.808	4454386.368	7411145.458	6199493.727	7041790.518	5949890.844	5442380.603	4882153.898	5248840.477	5671793.288	3138915.583	2530368.421	3731208.607	3252564.465	12789884.1	10355301.78	3440623.359	2629234.727	5353167.581	4568322.065	7024110.035	7872369.798	8990170.96	10105003.91	4200901.736	4422256.566	9003766.659	6901943.895	10451168.69	11217379.33	42407.25647	56434.89627	72378.92623	51456.68072	52200.61902	3826655.73	4076275.317	4350050.044	4441666.706	3795681.666
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid	3950174.954	4802003.662	1789133.498	1550606.987	3310222.123	3766414.032	4465961.586	2892977.441	1491207.591	1402940.565	1476132.951	1652470.967	3876031.747	2029757.898	3311075.195	1971043.072	1397515.265	1166530.384	2231538.811	1778866.555	5185786.52	3815851.879	2404280.472	2591990.613	4971374.307	4365167.704	2284727.34	2230961.111	3306797.764	2347998.908	13551312.58	11748441.17	14130032.25	12965324.59	11713424.3	9378612.355	10697483.94	8508966.254	10338662.9	9149086.623	853878.5402	562025.0305	691797.2732	727783.2953	525384.5661	2822907.596	2892352.898	2705423.598	2250184.142	2310583.965
2-Hydroxybenzyl alcohol	1839966.612	1685764.685	2281459.06	2095206.114	1735441.29	1368472.02	5597224.188	5101547.95	952354.7132	1241750.36	11808459.56	11149256.98	317724.8761	328554.5088	13979196.77	12147338.21	1925437.12	1838042.629	2061988.043	2416068.652	2494850.115	2486993.108	988939.0276	841790.072	863976.7284	892732.0881	3578521.836	3185365.582	3017563.821	3134253.932	1604985.923	1561635.224	2763994.455	2799911.19	2824074.508	2897921.288	2503723.641	2234478.178	1660605.841	1383952.164	187981.3522	32757.83784	211757.9014	210519.0697	188037.5661	1497501.704	1403746.967	1302648.746	1359901.604	1459335.529
(Ac)2-L-Lys-D-Ala	4551558.595	3157241.113	2936562.421	2766411.615	3182309.841	1245168.819	2064374.023	1825163.616	1759576.976	1748920.701	1965133.845	1855625.429	1460857.518	1173279.272	1670172.971	1681092.886	2903211.739	2427188.432	3404974.998	2208664.446	1969680.994	1258868.841	2046725.664	2228621.7	1613198.322	1943657.036	4951159.118	4319007.993	4380740.499	3533385.008	5300662.849	4553637.478	8560674.223	5371153.563	11424437.65	10280111.72	12035266.98	10283898.38	9173361.407	8530388.659	41509.17361	34103.4478	39108.7812	36845.57976	36281.77913	1684370.462	1733338.903	1922582.504	1666430.376	1838543.188
2347	2411153.402	1821361.659	3676264.032	3981878.126	4325882.835	4484255.283	4425236.507	4665242.63	2032805.412	1896478.792	2899179.529	2901128.944	5209454.673	4520885.637	1244909.088	1091811.19	2412591.022	2350465.752	5649341.736	5632379.627	2558372.314	2218519.806	1281352.752	1294235.975	4287640.054	4305400.75	2602328.89	3965390.225	3764127.215	2799322.909	6577275.984	5971446.93	5222924.614	4949088.903	4766434.17	13799243.87	8019007.439	6337853.569	5003684.495	3579180.668	55563.74018	74187.96462	47285.36334	80752.37557	60856.90037	2365960.39	2444649.598	1796525.801	1860744.644	1980844.209
Glycerol 5-hydroxydecanoate	3522067.128	2962878.766	2036662.408	1817455.557	3593262.714	3371960.96	2380504.269	2141053.94	1680470.995	1539738.88	3061809.348	2844661.07	1989471.963	1833033.513	3920731.374	3789788.84	3325864.605	3041522.692	2848747.931	2737986.711	2371428.734	2035929.836	1802155.68	2003302.799	5438432.837	5249933.185	4542522.925	4560971.374	3288392.08	3056234.661	12682704.75	11962104.67	11200207.17	11402986.01	4794926.479	4435461.225	9547127.732	8627814.902	6457848.613	6570014.641	59632.6215	48995.75254	52206.32597	48988.52017	49270.15983	2871144.886	2807763.631	2737963.975	2764839.775	2865452.317
HIL	4704917.888	3532318.588	4920063.569	4414286.829	7280708.892	5662323.804	2841182.442	2401425.056	2937684.465	2870710.885	3612401.018	3479923.551	5183250.922	4548127.125	5103097.771	4647052.955	3913398.222	3468492.448	4235984.345	3893927.627	3154433.501	2336036.759	1985609.11	1870706.481	5428623.268	5152890.6	3220166.655	2899158.54	4511116.807	3899135.054	2285748.606	2172080.405	7305423.663	7588691.187	9944258.965	9733884.349	4723486.381	4187449.402	12343183.86	11078667.34	31356.12062	43654.06479	34754.83807	43843.38918	47451.72498	2773076.632	2730090.982	2731192.76	2618230.559	2814669.007
Glycerol 3-phosphate	673498.531	492816.701	1360228.145	1232680.066	1263969.805	1219852.517	1502675.51	997496.0682	1073709.904	971562.7528	1757194.818	1429183.631	1767932.637	1451321.134	1764865.294	1722586.866	705091.0781	604852.8977	1450826.097	1302553.832	1111209.1	749516.7948	1198069.523	1154532.883	1600808.337	1224817.051	981721.2575	800009.0606	1183955.288	1117378.934	2454571.521	2530780.608	2871607.508	2166145.765	4544062.906	3253463.984	3391686.854	2752608.595	2856614.78	2925611.593	52053.2986	25171.95718	27529.22772	58577.93511	82173.13666	11039967.91	11770879.73	12367167.47	9654758.466	10880745.16
(8E)-10-Hydroxy-8-decenoic acid	5563830.328	3739789.347	3441856.252	3172594.299	5994789.65	5012486.552	7527554.046	6453442.346	4105925.756	2455384.713	1673696.086	1479801.122	6143101	5092165.6	3333053.213	3053752.269	2417328.009	2383398.406	3686487.211	2358750.4	8501172.888	4833681.317	6481171.643	6639865.875	4986111.716	4629918.502	4074781.657	8804218.325	4723804.914	3073242.812	6920202.354	7003014.619	7346309.476	6108985.886	11825932.39	10445015.89	8234561.559	9954308.892	4583073.202	2886761.053	443712.028	167499.669	494896.967	259613.7706	359608.7899	2421067.359	2186703.589	1827905.562	2610370.056	2308579.824
2-(Acetylamino)-4-phenylbutanoic acid	1189162.468	1073353.637	852638.9206	661074.0316	1082553.891	858017.1361	761761.1984	489047.1621	476159.1842	468156.8044	548613.111	789665.9375	549556.671	445769.8428	567102.437	482557.9067	440148.7185	312717.1947	1336808.416	1042010.602	469008.7443	593779.6134	857508.3437	998310.3824	1964051.04	2057422.952	3503124.057	3257888.445	1562110.788	1375927.245	3375477.505	2168488.368	6720334.73	7478424.333	3697787.21	3158358.331	12178241.62	10634152.22	11546162.2	10822859.82	46874.95884	49752.68863	47924.88349	50577.09616	47770.52898	1025611.908	1119066.337	1345663.588	1376674.256	1143628.254
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside	2964232.019	2787737.777	4516652.857	3560333.095	4837289.467	4711668.447	1334712.326	1087132.53	450212.6345	443936.846	1893638.194	1800452.274	3300110.515	2712179.066	1463674.088	1363449.97	1549462.934	1389745.973	433769.8355	490911.1745	1346645.063	1070079.788	961284.5031	1036610.445	5844082.808	5744679.241	1929155.787	2005260.267	3177730.41	1984189.92	5949525.341	922839.7786	10506687.91	12208246.15	1163244.198	257455.7983	8165964.131	6564434.819	327742.0471	121121.3426	106365.3972	74580.3995	97710.90806	85373.10248	76108.8922	925155.971	977524.5249	843601.8454	1223792.745	756979.7261
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid	5260526.555	5332267.105	3959175.162	3723546.049	3884171.97	3622416.545	3510773.582	2741228.945	3522244.744	3575380.479	4212766.292	4323384.555	4751391.848	4257821.297	4373077.784	4011642.433	4589380.298	4259471.931	3596516.802	3680022.672	2989995.296	2552321.349	1441030.824	4674603.207	6070610.63	6324762.46	6757033.04	6520595.617	3845819.29	3490201.735	5187072.026	5605144.522	9310982.813	9081738.729	11203987.57	11553387.25	8306789.273	6771103.758	8029275.428	7611347.196	27811.01235	28574.26682	28482.87505	28082.12267	28207.5506	3726292.762	3623452.614	3433212.414	3554911.951	3644364.824
n-heptanoic acid	2980829.775	2590787.238	1885500.941	2683056.77	2432731.483	2809624.174	2495421.698	2578304.906	2693775.455	2981898.915	2891163.748	4196452.084	3737881.295	3521857.509	3257963.496	3615491.443	3470424.435	3636652.09	3339826.488	3950971.539	2912307.041	2712820.474	2950595.632	3103953.729	2251978.677	2911998.561	2649580.074	3349548.155	2618044.899	2603066.014	2731248.532	2928732.963	3370027.052	4106187.236	10525036.43	9596069.4	6709755.283	6493255.703	3752891.083	4306342.403	2526419.282	2484739.913	2522842.342	2345683.355	2292044.836	5588326.95	5903847.202	6310304.846	6000287.405	5733072.116
MW5143500	5714554.655	5323343.436	4748325.475	4637104.858	3396556.647	4066817.036	3441762.037	2974644.997	4282508.031	4334461.021	3746334.811	4331988.736	4067451.059	2805177.919	8265465.034	6215522.817	4941610.624	4699188.636	4121127.172	5201142.393	2928604.412	2887286.756	5791550.918	8712445.386	3419799.756	3466016.884	10823349.66	6730397.517	6546903.522	4234543.319	10801311.44	10962552.65	5008851.587	9573509.078	2952372.163	5883379.793	6053678.497	4620841.736	5803799.331	5596782.776	148443.6382	35603.2461	136938.1901	39401.26185	155201.0212	2699782.069	2487026.286	2424892.655	2856517.619	2893660.412
Succinic acid	1957931.741	1177222.176	620569.3307	472295.2724	652799.4473	519008.3887	5451898.953	6075125.215	498964.3892	409806.0861	497615.3142	438663.0489	989795.3331	265699.7303	2643216.195	217001.4674	2669633.532	663897.0806	373182.1715	450348.7339	364148.8723	256619.1575	1817899.049	1214332.865	4120849.754	1273229.514	1329296.448	1254699.316	760209.1736	3173150.824	15356400.53	15519432.33	4994545.157	4559187.54	1131477.185	868833.2485	2642324.1	2512152.957	3543626.701	4423728.647	42245.90831	32766.52748	32209.02003	75678.51604	69251.37436	1358516.883	1338196.324	1322511.589	1662523.502	1513574.748
(.+/-.)-Tartaric acid	1268858.52	1687202.563	1376989.275	2248186.463	1481945.584	1849549.283	1987979.973	2010901.286	2698621.999	2474379.437	1002266.645	1151807.219	1248843.725	1995928.757	1195260.337	1955924.129	1143572.52	1143394.679	2542685.294	2867337.307	2160630.107	3343612.608	2764461.699	3316807.874	1476418.492	1367287.795	1013756.996	1332378.084	1724705.697	3219764.518	8268010.249	8225166.508	8243144.654	6364745.159	4619664.684	5242974.703	5385307.797	7277384.006	5402662.865	3768372.538	21291.06111	40375.66746	27434.30187	37703.28044	35832.97891	6653224.567	5510349.812	6214687.743	8152420.217	7707916.737
α-Isopropylmalate	2342876.639	1536436.892	4219475.426	3677812.491	5120778.151	4125685.855	7048138.696	6567948.109	1903259.033	1770406.499	5394190.518	5412262.696	6443954.215	3997234.535	4029011.664	4025515.226	1683336.763	1462183.518	5283160.686	5067155.686	5312583.332	3452149.299	1860240.51	2152070.26	3986434.288	3775696.735	3108580.527	3057403.371	4320964.566	3767473.024	11335041.55	9313756.1	6436001.942	6266349.346	5538968.812	4963109.154	6671233.486	7035755.579	7412909.644	7446934.451	455954.3352	29855.13305	36439.01839	437808.4732	31440.47716	1998841.225	2096148.773	2025340.957	1933591.52	1800035.187
(2R,3R,4S,5S,6R)-2-{[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol	9445444.874	8076159.294	4401476.371	2857863.158	1211848.714	1033153.402	5896312.276	4919309.676	5484565.834	5554410.799	4504937.098	4301536.607	4064265.899	3405352.463	7001208.288	6553769.863	10334243.41	8879669.644	1211560.902	1191808.375	4311506.193	3685091.114	6419901.563	6327627.802	1437469.903	1409454.874	3391621.822	3356454.371	982247.2786	758062.6537	4556555.016	3702360.123	8414496.135	7453777.941	9370966.909	9028203.478	6386286.496	5647027.427	7723249.226	7423820.173	578163.5929	600834.6429	644843.2019	630951.1964	666303.8093	1778602.625	1840970.428	1771466.262	1753928.03	1654868.924
Leucyltryptophan	747363.0599	851853.2913	5868323.152	5381507.075	719726.5963	693255.4116	2167920.217	1997298.446	2305321.257	2208411.861	2156444.485	2107794.918	551892.5968	433986.1184	1644626.787	1469586.576	939104.1106	734732.6575	4115683.816	3977540.81	3055063.299	2558169.008	3736305.142	3582153.919	120272.8484	198797.9868	1700991.375	1560113.418	9876548.246	9188731.869	855404.3954	805906.9732	549823.9021	445643.1434	1096051.94	1238252.633	2507533.093	2108561.84	485872.6297	411803.0201	39737.97632	37739.81904	38216.34515	37687.64698	37007.21812	1138400.42	1145904.094	1243342.916	1131381.778	1229997.04
10-Undecenoic acid	1710856.257	1302811.695	7790493.737	7333629.88	6557336.401	5612412.756	9372350	8353217.623	2561917.11	2398550.142	3013222.654	3013713.739	8397702.885	6684608.901	1917694.726	1711799.037	1806934.093	1630331.238	8088344.425	7719808.754	5605113.173	4630015.159	1749662.938	1822991.969	3115813.601	3058302.048	3545481.816	3544053.963	7851308.51	6181340.558	3446713.287	3097946.288	2063070.568	1964376.568	5294767.413	4885794.032	10079929.74	7816955.119	2234465.216	2161173.29	73257.18968	72812.67044	89732.33672	71511.92511	68493.57882	2193367.651	2207628.272	2260568.44	2203135.941	2230540.338
3-Hydroxyundecanoic acid	2671802.752	2241307.027	4443083.041	4028464.886	1038563.86	1053008.89	5325971.527	4700759.578	1767265.48	1700004.192	3808251.588	3870080.112	189203.881	323514.6969	4671754.817	4284064.014	2331260.357	1796571.68	10397683.57	10839360.04	1817487.045	1471300.543	787499.2118	678565.2336	290972.4253	356391.9424	5580296.475	5099079.768	3026980.807	2699035.845	387251.1218	442562.4334	747489.9266	596882.6255	1422207.633	1052600.111	1298544.322	1321078.506	563505.765	150415.4871	153121.3536	215802.3524	161419.0032	58598.84185	196313.5315	1188409.684	1224187.13	1062619.635	1061569.598	1035831.801
sinapaldehyde glucoside	1086457.976	1091806.327	1315580.632	914809.17	2105254.957	1410810.849	554310.4852	1161194.224	514993.3601	256931.0855	818266.432	557366.6978	718435.6719	552946.7078	682173.6626	408449.3438	1938335.743	1979316.735	1563908.891	1314850.114	638881.0371	603397.3179	411151.0299	460449.3307	930944.963	471590.9256	1893375.332	1703487.388	1542697.41	1452761.134	851059.7731	987804.3368	9045468.296	7581208.083	7180933.699	4808849.659	6754342.829	7306755.6	6389273.347	6284051.96	63071.18045	74696.51716	91602.5877	91512.31747	62932.64142	638645.1298	819768.0111	851537.5712	1012040.413	444039.1984
N-Acetylleucylleucine	1411605.334	1061539.635	1071345.986	941953.2993	1832987.551	1384865.671	2405786.298	2131505.13	720658.4097	721039.9802	1716156.898	1598000.675	1096586.124	690496.3901	1432287.272	1316300.522	973356.9639	936072.65	1409783.232	1354459.887	2011284.912	1635677.253	867105.2479	776690.3623	1971381.514	1744059.24	1698215.492	1432996.696	1759837.986	1447482.6	4083200.199	4008914.387	8593823.978	8638199.482	6730443.9	5804933.139	7969781.79	7027436.549	9082995.627	8212766.014	43629.5246	43464.21054	44330.44205	42723.7817	40997.451	1116449.828	1118524.631	1193944.257	1103139.815	1192976.736
2-oxohex-4-enoic acid	3930499.56	3555078.542	5694318.911	5328956.864	7109020.291	4291331.897	2778304.336	1043341.929	3519068.609	3853416.003	2331391.487	2431137.509	2493461.771	1424326.361	4694347.742	2352813.006	4422948.713	2839762.715	4400251.423	4114038.584	4905785.314	1668531.184	1548917.163	1884657.097	3872235.981	6204910.252	4718571.676	8856901.983	5990759.054	5335747.51	497486.3482	296868.0914	3473493.109	3229185.74	3871828.225	3982689.375	3582545.013	3183997.876	3347679.301	3112859.826	195502.9858	1412286.621	1389489.875	167925.9509	138845.8192	986130.7688	1046567.455	1271417.629	1180557.666	1189054.045
3-Hydroxymethyl-phenol	7310081.375	5535730.399	4048984.757	3590002.294	873652.8058	684351.4418	3150443.738	2848380.136	3216885.915	3764308.493	266384.9501	397890.8992	125192.5841	295228.6427	3003038.108	2776875.243	764690.0058	742384.3769	215838.0574	582310.8785	2343093.223	1761962.473	2371545.617	2357606.747	1203059.535	1355907.57	572910.2004	546318.9571	4248155.738	3310110.923	3280904.213	3215348.971	756003.3736	748779.4584	941908.2942	896191.3284	1411123.748	1389017.141	9460961.511	9235461.766	36541.57089	249141.5171	123816.045	214485.4059	44369.74552	1219628.752	1211889.938	1132565.254	1173267.312	1159221.359
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol	2052214.219	1912837.317	2351777.592	2083612.405	2986434.633	2300162.542	2000860.711	1784445.47	1972726.012	1858442.911	1725444.352	1694560.154	1894702.109	1753811.465	2680614.813	2636506.775	1711592.259	1620137.702	2603659.509	2527111.864	2416680.625	1943710.996	2260346.142	2429086.736	3560535.47	3492195.813	3248627.252	3091890.838	2621115.7	2082840.024	4221334.925	4022358.785	7897821.68	8771467.642	4371161.394	3982602.864	4855661.312	4496841.604	2721659.485	2702524.067	3381891.129	2612371.844	3014033.15	3059665.913	2711805.85	2303658.791	2375042.468	2481151.838	2331501.422	2342362.619
2-Butoxyacetic acid	376531.4193	1366860.306	144753.6812	131289.1186	668748.7273	328126.9588	139713.4443	581560.5319	109405.8703	262856.1363	483309.8749	299437.4639	1409739.72	272177.3639	758667.7838	601247.7674	136941.9401	143579.2582	1758965.363	129661.44	478125.2692	427950.2115	286351.625	402234.9778	1054697.268	1071256.711	2340607.269	443360.6456	169086.0245	1832275.788	2982129.136	2478481.578	4191194.024	5133700.858	8456830.875	2099634.158	1479460.163	1609663.027	2484566.774	8289717.562	426531.8146	75389.41449	698962.0706	74203.27025	70945.15136	341306.1783	369938.9848	279044.5304	250244.8894	236635.0955
(E)-p-coumaric acid	1363565.961	1198511.429	1429578.247	1302029.341	1952900.843	1942104.434	7819511.66	7965558.043	1324705.222	951335.5424	1667888.003	1832621.443	951747.4057	766004.6202	1506033.995	1112020.58	1953922.741	1722384.853	3404260.642	4197218.407	7575657.608	7312538.905	1071081.678	1237353.602	1367534.821	1267378.635	2064336.276	2616196.268	2186928.361	1988588.148	1163095.139	1062050.201	3051092.733	2440032.534	3029141.737	3537517.406	3933402.764	4268011.763	2366963.136	2436763.712	40282.61885	374824.5535	256576.5531	266925.0709	319217.3068	831875.9203	1511578.399	973623.1933	1429513.006	850225.1404
Gentisic acid	1867374.739	1370127.537	1909307.084	1826876.535	1830622.615	965742.1495	4855075.823	4454920.166	1052782.735	1384495.577	3209648.267	3116866.089	1501387.566	891821.8866	8487463.912	7437729.355	1824950.68	1508669.265	1515958.457	1780530.321	6758937.778	4282549.784	1409184.215	1450927.39	1862118.733	1810831.147	2123026.348	2544362.798	2592445.417	1863054.505	5304140.627	5531527.361	4609905.596	4512953.306	4336142.857	4453069.07	3646230.733	3803238.349	3162733.283	2902021.545	195710.5133	245838.7984	65670.65955	55845.33382	85439.90067	1149457.44	1307038.709	1425060.472	1053017.231	1085957.488
Flavin mononucleotide (FMN)	903051.385	681482.1021	400274.4623	315326.1394	444802.2139	607917.8394	338763.4533	683703.4625	222758.6877	314024.2546	483934.9877	464278.5558	478877.4503	461586.5187	157367.441	422653.8444	383864.5928	470394.6917	236890.9719	330078.1671	289911.4547	314913.5175	378117.3541	395099.7126	473509.7089	496043.6912	693002.34	1030783.74	434463.1316	250002.9177	280240.2706	527110.7206	458975.1655	405576.0087	3593507.867	2194835.196	2168711.846	519208.3358	738315.9313	421223.4707	51624.6432	44812.85488	77769.16593	47871.82009	44045.94132	6981461.387	6975182.828	7386318.965	6961275.691	7437170.827
MO7700000	4446349.633	3469644.282	4607924.856	4591459.74	3666836.899	3010214.087	4486594.607	4201567.525	3373609.019	3316798.604	6634593.441	6868563.381	1746983.936	1700503.038	7608120.267	6212256.243	4305330.669	3923708.662	4394942.013	4140721.7	1445314.58	1195201.073	1358798.491	1432195.193	2691920.634	2440168.312	7792127.007	7506513.22	4848807.784	4239674.976	3674414.553	3377195.025	6602846.731	6543549.542	6733708.245	5864060.747	5327706.739	4672127.805	6369061.807	4337073.921	245228.6203	60111.91919	66075.35607	184821.5054	173336.357	1727344.61	1772415.759	2188791.177	1833274.603	2119286.978
glu-leu	927416.4636	678108.2345	1100305.225	1116318.424	790694.5458	868692.1576	468804.4605	537814.0744	827706.455	911349.0497	1105537.932	1490214.121	1135210.974	1003451.438	911145.3838	686234.3596	563446.8706	1277957.39	1384092.007	607614.1908	820491.5355	776857.7041	1470980.617	1563161.939	891093.8077	809781.5975	787659.7478	948283.8033	568498.3164	822385.428	1276225.787	758534.0819	1786045.795	861996.9385	866948.4574	1371035.457	2186397.616	635438.6019	2105652.973	1280868.756	38903.14312	32137.02534	38967.24516	34507.11671	35238.84384	6982812.937	7052498.545	7039013.054	6232541.23	6827951.179
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid	6333417.001	5848278.072	7433782.41	7019925.056	5018526.678	5135537.611	3470462.926	3380114.967	6430039.475	6609383.513	4050484.789	4754474.636	5377651.129	4661628.324	5316526.94	5237236.601	7084667.329	7118609.141	6580676.808	6264817.803	4090504.591	4333134.277	5985886.978	6438743.509	5725315.206	6061778.944	6274395.146	6170305.353	6689477.98	6794082.711	1470913.047	1389732.735	1114178.809	824213.5094	1594735.178	1831595.943	1139309.326	966353.2655	1633062.379	1835630.529	597734.6286	211881.6207	166506.8561	392006.1131	100632.0171	4835283.393	4595067.38	4498394.613	5081489.823	4997187.956
3-Hydroxytetradecanedioic acid	2019595.636	1684413.18	1182558.22	1206457.391	1107548.613	785722.8139	1641670.343	1175562.42	724369.1086	742218.8323	1301795.876	1209349.16	1073194.397	1071877.712	2063892.063	1894457.668	1879243.233	1920871.497	901393.7534	901577.6481	997083.8556	851859.4452	913663.1172	934772.7536	1526338.37	1856417.331	2029499.76	1783077.164	1423331.438	1120163.256	582317.5172	928410.091	7429535.939	6561963.665	1125314.307	937147.4207	4534850.482	3545278.464	952722.1814	923344.5589	74200.19418	69744.39948	87246.98993	135370.5113	70818.04653	504269.574	549737.1601	567260.9797	608817.0668	476515.0641
N-Pentanoylphenylalanine	198917.4134	111333.8324	114648.8085	108024.7637	101837.3042	96639.69464	178794.868	139559.8453	126025.2341	180828.5082	123577.1488	116075.8652	89915.85619	162857.5742	288844.5343	154587.1489	188426.0914	172334.8367	123313.5981	176132.0982	463557.8956	370024.2128	381839.2733	99860.33465	206661.8597	132080.9282	118432.4509	143730.1922	151214.0961	228496.7069	4271718.944	1302309.25	1639504.566	1473529.623	787293.2411	998839.7629	7284345.387	6297582.677	3185727.769	1333118.261	72358.65444	67466.6676	73408.52909	68941.77039	68104.52271	112220.0864	112184.5624	88424.55364	99662.84364	82051.45023
Levulinic acid	452754.2407	2400509.94	547718.7368	458149.1086	541004.024	398912.9516	274588.5785	344381.9636	98200.23619	187170.3661	823105.5416	654937.1426	706557.5551	470196.9199	405214.9991	364850.9671	227934.562	1954476.823	471835.3444	455838.0428	2588385.625	273918.3821	112780.5391	111257.4637	864620.4326	681876.8089	631896.5441	494114.1327	714526.0137	504090.9054	2436882.434	2158886.653	7269547.508	3253999.259	864648.8715	704385.2158	1951470.003	1722794.294	787350.0755	651081.984	89248.53444	1367274.038	89623.47739	83627.1876	80418.94681	309984.6937	311760.6548	284476.5509	101554.3026	279365.2709
coenzyme F420-1	1334129.226	1798576.431	1084449.125	873100.7588	1290481.595	1096116.842	980312.2922	645001.0633	393662.687	431289.966	3865139.206	2832336.417	1902411.221	704131.6627	2776422.6	1506611.995	318054.2858	391756.154	786943.4957	641656.3973	1962303.06	562089.966	1368121.447	1277261.238	1696831.013	1486409.838	953024.5217	756142.9196	1253807.984	1068436.485	23189765.07	19131970.32	7148778.416	10757447.27	7882503.297	7426854.903	6221557.382	5686729.32	4298717.407	3476172.711	315174.4853	24468.24066	78593.26186	44710.96686	31442.32409	1778773.005	638999.6058	1162059.513	695992.7042	372671.0752
Threonylleucine	1362803.346	988104.3823	1480951.841	1055990.189	1505660.928	1242153.293	1075331.167	1010521.143	444754.8209	389055.3578	1139803.644	1408782.859	1721652.425	1621830.957	816870.683	779500.5196	1181150.012	1176541.102	1222512.479	1100314.079	1351401.549	1010959.074	1212019.684	1150022.213	1579717.367	1587580.986	1509647.623	1478295.211	1834674.021	1429578.99	2684944.018	2489081.818	3352851.168	3126572.476	3993203.764	4143634.882	5859240.369	5318897.578	2792631.767	2756420.173	48543.45769	35969.97443	43789.72169	41143.86333	38535.47213	1432529.662	1314676.841	1221947.998	1278247.754	1436032.98
2-Amino-9,10-epoxy-8-oxodecanoic acid	2575880.479	1721160.278	1576605.25	1138151.073	1511834.488	1574341.191	1252688.148	1172977.126	1431803.993	1547728.848	1506940.603	1361472.159	1492125.608	1374844.286	2959501.942	2496376.932	2178902.984	2167621.452	1285409.133	1472739.707	1174629.902	1030374.543	1578032.782	1275645.079	1534459.583	1602703.188	2071950.732	1658699.817	1482029.213	1066309.908	3626483.746	3598668.739	1628047.949	1494788.459	6268105.735	5729405.605	2324449.826	2196385.083	5642852.766	4907296.24	44007.44582	43686.05873	43717.48137	42598.2054	43232.02958	1272234.381	1245711.307	1042101.265	932557.1658	1099036.291
L-alpha-Aspartyl-L-phenylalanine	3008892.952	2404018.235	2163913.723	2121875.75	2298221.653	2350181.003	1381447.362	1070777.413	1582677.43	1653516.807	1892607.836	2920416.522	1802173.452	1526283.337	1954107.569	1815092.312	2152695.17	2400627.22	2438855.779	1949788.029	1705602.38	1543518.227	1413730.36	1585596.256	2520057.576	2207193.942	2588069.46	2607044.872	2411140.034	1929552.347	6617975.976	5997331.833	6307852.162	6390992.372	4304887.586	4688455.119	2086641.35	2415978.518	861752.3514	4502240.549	35784.73233	323338.3272	32701.87548	316697.6369	287156.2069	1593916.182	1673595.301	1866659.354	1667377.404	1724098.14
NP-018716	5047948.968	3354714.881	4299766.588	4006532.569	4486409.936	4062938.337	4726668.781	4409348.372	4458449.343	4491356.319	1143241.156	931509.755	1221350.236	932095.4139	990683.1139	783232.785	1029314.831	1005384.09	1034259.218	1197700.849	5410504.429	3539837.506	4898473.046	5486224.612	1938519.154	1975976.591	5397960.457	5324178.475	6017754.491	4802939.939	1060310.511	1175918.831	882990.1301	927841.8861	1217846.697	799673.5011	751799.7838	926661.6097	668975.1419	693005.1449	1344497.785	1451356.6	1516416.961	1406076.187	1293155.289	2509606.111	2542550.465	2578566.524	2275920.786	2507039.784
8-Hydroxy-5,6-octadienoic acid	642929.9965	638067.4952	611770.3248	699386.5015	908203.0854	588405.6271	769775.6827	738910.6385	628349.5565	650463.4113	643275.9879	804123.7389	954263.6665	768364.792	2848367.281	2985297.025	1081326.901	842546.6532	643855.3619	710092.5283	627958.0603	675748.2761	873679.7359	347414.3176	1457341.92	1270483.513	1176674.299	559987.2511	725580.3577	739527.1593	878918.2164	916548.3112	5872277.728	4970948.417	2789963.448	2648520.768	1592465.692	1453332.741	902790.2556	1428833.759	32801.45845	33850.56714	563827.4162	33639.78147	32953.4155	406471.6445	421498.4386	910970.2991	466540.5718	390252.901
MFCD00154340	2405446.683	2012851.582	2638129.667	2370592.357	2010615.638	1946623.208	3037524.897	2631191.618	1644473.606	1628277.747	2695766.406	2389312.179	1220637.306	1178771.524	3405209.021	2951705.741	1924817.102	1814291.663	2108394.84	2403101.261	1573619.077	1479084.549	1246255.097	1155288.053	992245.7241	941997.1427	4677010.458	4390389.301	3155192.13	2447460.652	685384.5947	737517.2905	3655189.9	2797286.899	5893807.684	5457567.808	4154211.404	3260355.556	1985122.729	1820218.138	320382.4168	335697.7616	613881.4635	309760.1847	366625.1075	1906725.512	1938974.694	1976586.815	1874367.191	1912823.486
3-Hydroxynonanoic acid	2832532.972	2868620.429	2701633.406	2377904.972	1469084.291	1395636.8	4194731.281	3917406.922	2256718.089	2379023.768	5345549.006	4996423.266	824580.8891	843376.1922	5968393.742	5352524.322	1834137.225	1918461.989	1502451.111	1731992.557	2383434.548	2315085.451	1841820.245	2121403.611	1212137.882	1563275.024	3958406.106	3334964.22	2552193.163	2221064.286	634096.3249	622555.5346	456541.3375	457314.9039	2185336.61	1792845.613	1712838.294	1456339.848	1044558.637	1003848.961	293167.0623	579460.3613	346172.9454	412810.0918	459816.8207	1518488.062	1518276.054	1390876.646	1362488.304	1373550.951
Misoprostol acid	396670.5346	369261.2476	103614.6471	153286.2885	2355414.259	2107805.024	1980057.231	1786498.066	542815.6395	588658.4164	3981772.454	3954610.601	4906918.234	4055828.817	1212005.192	890104.4899	204945.5623	321846.7038	118074.7491	88747.19382	1940121.971	1664885.769	490893.5703	531830.3542	5782993.014	5773071.255	808970.3841	629694.2851	93695.66062	142079.357	1422025.209	1236306.659	1205453.614	1213724.578	349001.3988	211634.5992	505386.1031	425229.843	546465.9851	465366.4202	50112.89523	46854.85642	48575.86848	48596.57872	46865.98412	694106.9373	694681.0173	642131.2844	769793.3511	640532.4586
(6E,8R,10Z)-8-Hydroxy-3-oxo-6,10-hexadecadienoic acid	1003460.925	820938.5881	236595.2645	763941.4536	1673463.119	841682.2619	640162.4342	424810.1074	239528.2215	258684.0207	728839.2777	648701.9732	402808.0809	536522.1487	964214.9877	990095.8414	574305.1594	773445.4631	714294.0613	687452.8867	488986.9653	442160.4778	413011.2127	586301.8925	1402130.442	982718.2618	1069682.574	875722.3229	681457.2815	973080.0669	3922321.329	3553152.763	5702322.912	5556190.945	1691582.102	1757948.64	2915840.069	2618940.227	2774076.56	2623808.808	130821.0865	116327.2887	124118.7939	117733.2294	118055.3046	705381.2144	666990.9257	527538.2603	616319.4623	593159.9885
Leu-Leu	895637.7582	682891.9984	3728132.623	3584463.265	443720.8965	438699.4665	229420.1642	173452.9906	2327378.55	2600307.352	1577429.634	1619312.489	593455.9348	717318.0579	2292088.702	2069935.136	865923.7794	1128169.483	2091538.55	1953636.495	645443.2581	478155.5495	3354906.097	3162239.355	512451.4332	562396.8443	1341426.792	1080980.887	4127295.053	3553770.566	668706.4634	680771.4628	3161245.473	247623.3579	5513285.937	4728212.309	4525425.813	3234462.223	1017873.1	631567.9574	34060.80469	30328.70344	33155.24188	30826.78198	31682.09948	1099896.773	1129365.653	1014590.718	1064108.377	945750.2082
7-Hydroxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside	2797631.604	2303181.198	2986948.318	2591134.248	2499963.289	1941728.335	2665856.226	2465444.694	1771075.531	1802889.583	2610248.865	2772628.465	1979145.709	1908141.648	1875865.229	1840418.054	3030707.248	3124524.504	2201761.55	2177844.317	2464623.787	1888891.68	1613416.151	1665569.399	2416868.832	2322777.485	2216267.764	2368457.787	2514176.444	2191251.515	4098833.294	5049391.051	3403869.279	4556856.033	4049520.961	4581420.98	4008914.16	3209236.329	5082398.097	5532407.745	43399.65489	44221.42499	45383.37368	55800.03929	45201.18931	1451937.784	1487536.472	1471817.257	1374231.474	1400562.089
11-Dehydro thromboxane B2	995582.8102	816114.4883	1680094.367	1517240.859	570285.7266	475788.1525	2571604.595	2550558.034	992445.1607	923179.7425	5037139.307	3588655.46	244768.7514	393113.9811	4335565.736	4414088.413	473922.7088	478503.8491	1447347.995	1451010.152	681012.9377	489116.2536	425004.6851	471062.1816	685754.3821	440361.9293	2723442.404	2406935.457	1184169.799	752378.3409	748042.1658	762061.1749	4497081.2	5901570.887	528391.2377	163207.8098	391772.246	158381.7947	180444.706	112050.8819	111641.0868	56179.08292	92764.40369	71915.37777	63879.68308	604862.987	562798.4227	508148.662	505664.5775	553784.5817
olivetolic acid	492337.4197	479104.544	538372.1233	379703.9489	393838.4796	421850.2967	647257.3903	429792.5607	2635619.277	2575356.094	645148.3381	367971.2334	375041.7616	278515.0906	5149815.08	5004447.752	487549.4067	774819.873	475730.1317	471332.6348	339670.8553	312287.9192	2394327.429	2299040.945	777455.0066	395963.6062	769780.3522	851465.7374	119844.6239	573433.5785	892344.1968	410625.4172	2639733.621	2629278.298	903716.3054	1359971.887	1211357.976	746860.0278	917793.5385	1072024.771	92807.77968	162685.1861	40265.97096	109831.9525	46648.0801	488360.5194	353642.8521	491015.9985	789327.815	673162.9417
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid	3929282.513	2431404.438	1477648.236	1348589.774	1195606.664	1042094.531	2157989.195	1854295.37	836364.707	1063910.395	6118959.351	3131767.938	4065022.035	1894970.296	2466736.36	2116824.84	4704272.721	3326130.47	250682.8074	304483.4342	1946622.446	1608238.043	1071123.298	886510.1753	390617.3273	457520.5344	589357.5053	440526.689	174704.5802	1131728.41	591258.9759	2997539.834	3783784.265	3215434.608	1033329.96	865487.7839	2132851.919	2030955.763	861676.2605	1095869.437	93025.55328	88876.4997	81430.70309	87334.7493	84309.64344	451928.6884	370943.3919	318868.631	410545.1452	478520.11
9(S)-HpOTrE	968198.1861	789009.7405	1462599.142	1090703.989	617982.607	556830.2769	2385807.577	2000092.221	851730.3465	886805.7726	1866523.83	1547986.213	244334.5752	202832.8414	3020895.403	2422261.313	891501.686	815806.8306	1477313.814	1138953.16	1104224.824	678971.4712	1031323.57	1705281.596	127284.3813	151331.6917	1830855.244	1834482.3	1277642.976	1063848.664	116859.8301	112662.0882	354070.621	396899.5369	5047195.056	4897342.024	2024765.388	1592580.445	1411428.708	1551432.232	89567.25892	82470.50396	95160.74581	87787.07736	86974.43817	829408.0388	714487.5923	672398.0631	562837.8602	905201.5659
7-Oxoheptanoic acid	1189210.478	1429432.317	2082129.854	1847137.263	1149553.834	1261716.656	1094261.377	1135117.226	1254304.254	1117516.08	5418559.12	3404843.223	2844739.238	2521906.513	2360023.763	2203489.295	1113943.879	1115617.597	1872953.294	1899625.972	2977712.573	723491.9604	874277.1441	1544582.678	1755155.575	2008391.139	2941771.984	2561964.144	1958170.996	1398874.325	1705898.233	3126238.39	5303487.134	931568.0312	724972.7624	951343.4303	3501708.614	1175219.427	1254122.795	976024.3602	1603820.996	1199537.613	1736156.76	1586483.309	41127.35645	936572.5111	1031652.963	1123304.635	1046503.701	960830.3205
S-(Formylmethyl)glutathione	156650.9938	160317.92	151978.2458	132674.7308	210785.6777	136048.1482	4874470.654	3893731.158	146547.5325	126549.8812	148320.8162	145805.4093	147547.7323	154235.4556	148481.4079	156708.7676	145390.7086	131825.2964	142729.3512	146771.8609	148212.5773	167690.6557	156936.1758	152226.8051	148783.7092	140641.4533	153117.3189	158376.693	165308.4168	199903.3816	182725.077	182935.2142	227120.4402	184321.8024	246072.8	209344.3459	272450.0026	202699.3941	199474.2517	203596.8041	42132.17816	53841.07841	47078.11301	46106.99604	48378.81244	352362.5117	360611.4738	326339.5632	313681.5548	316126.6387
DL-Lysine	589098.7103	189574.0807	814365.9802	294396.6619	616368.2106	204323.9174	571205.5241	233382.1582	1145537.915	968651.3884	647726.442	419192.9376	751888.3078	307345.4304	1584959.035	546784.9154	424141.4342	218853.3983	761327.2222	539204.4677	879846.9668	451458.9551	1314440.597	1435665.016	765787.678	449009.7072	540586.5935	326166.1086	831635.6328	302054.4285	2074417.098	1219248.813	2282980.646	1381547.93	2170706.765	585974.4361	2575438.762	891613.09	4580492.101	2381802.796	22627.90027	36310.10746	40830.56408	30470.81204	25698.36889	2693991.104	2870546.558	3113796.031	3077058.112	2759080.435
(±)-1-Octen-3-ol	2109415.775	1818835.884	2121735.099	1872293.16	997240.3363	886994.5721	2489373.023	2173899.674	1553733.091	1594837.93	4423099.13	4307175.63	711833.3619	547981.3485	3452463.749	2920122.783	2385027.45	2278062.523	2291675.785	2119511.917	686629.6275	589838.4105	490904.0992	470311.8676	291596.4077	181561.4793	3835309.791	3609743.33	2736616.846	2206158.859	201659.0033	150418.7542	396541.4799	354914.3311	2210804.236	2052513.965	1256213.707	1091422.994	905779.491	789050.5984	56746.47225	52936.61808	59866.75598	56816.74988	63881.31399	774437.4177	774934.242	737935.5794	759046.9739	735619.1633
Prostaglandin F1a	3404352.741	2683724.918	4302357.767	3526930.471	241727.3918	140373.6625	140181.8621	113502.5913	1333791.814	1299111.598	100989.2251	105928.6731	148717.3631	125452.7839	514071.1474	422576.9205	2381083.164	2054326.254	1950301.863	1822837.113	536509.4292	413838.6486	3797085.545	3734785.939	102650.1513	104597.0995	2350650.066	1972961.241	3597476.587	3126505.565	194705.368	99609.08011	145564.6215	156228.8797	2009136.23	1721479.463	2996732.722	2387030.001	3127086.096	2561745.636	81192.59291	81274.17097	83291.51688	79396.05868	76799.92272	639130.6212	624937.6392	609993.7581	588911.5016	639366.1441
Myrmicacin	4364153.235	2681971.569	3057269.492	2690361.729	3390117.76	2598285.299	3154455.267	2940364.803	3008506.255	3028540.707	733119.4013	854156.4633	816842.3225	637064.9745	1570811.351	691881.807	715298.4398	726111.1147	633161.493	784501.8221	3163262.474	2584897.554	3295185.429	3364163.662	2259697.482	2152877.357	3319424.735	3416678.834	3421200.56	2805634.375	1955236.043	1547662.356	2130325.328	2140957.028	1824643.709	1767623.529	1470438.15	1127252.009	1106841.309	932666.3976	749673.111	555168.769	734836.7139	675467.8439	629733.0402	1541261.118	1481501.272	1495784.721	1470365.477	1615552.715
Glutaric acid	783757.2433	292054.36	201928.3177	485304.9385	758273.6476	238832.8587	1111675.835	751066.3064	281799.486	289628.6409	4615327.18	3652968.172	378966.2238	304890.6221	529887.951	632543.5651	260320.8745	258991.3152	285480.632	267785.8775	430151.1249	248153.7633	420190.3985	372522.2947	355421.5642	558651.6417	339815.1343	258411.7953	101547.6996	271643.6652	2932224.891	2992844.127	2282170.096	1133820.319	867429.407	909964.7952	2588064.1	817153.0926	588666.2568	625105.8628	54423.80605	26888.89796	33067.93411	73032.15359	29125.90272	114214.8445	114188.7462	110757.7162	183066.1594	121512.6703
12-Hydroxylauric acid	1291070.139	1091344.731	1107733.595	1077807.325	1218681.723	1071198.216	1288214.391	1234357.785	1140086.298	1315330.627	575258.419	645867.8915	888652.2591	702515.3452	768049.9901	630337.2179	986450.2365	1009231.864	1047008.71	538678.3959	949416.7606	1237035.052	957751.2752	952496.4804	712310.1175	445121.6563	1491822.262	1659283.592	1433382.241	1381684.709	574112.2173	505587.8112	1484231.174	1325623.094	4115516.422	3900739.58	2226266.154	1764090.853	2187013.526	2415903.714	308438.0755	459378.4526	140835.9267	311170.8845	93452.18868	646764.97	754484.5564	1093574.913	562351.0941	846945.2405
3-oxolauric acid	978252.2517	590301.9605	400048.4286	390771.5599	1407280.681	1132731.338	929792.5229	829020.2458	127911.0489	150314.3235	211924.831	246758.5478	482015.7867	360342.2172	2247658.958	1746402.278	221757.0876	283432.425	537824.7151	616853.639	320062.0473	656807.4082	650162.0634	234676.4654	690235.4312	499926.0498	1958646.717	1939099.897	1835054.126	1376041.543	616621.3725	607713.2963	3674043.622	4079528.703	1483883.241	1086221.247	3339914.015	3044586.661	622133.581	566497.3484	101229.6922	304475.3071	363796.8106	322284.0944	385071.0875	473283.003	438550.2105	455227.8008	452670.5622	530526.7977
5-Phenylvaleric acid	200478.2126	89728.85061	84614.18518	87278.03536	95287.7608	80789.07411	90181.15346	86751.30425	113907.0766	153113.2093	216590.0868	125716.5234	304027.2355	350667.9955	978567.2972	758292.9773	239611.3779	195205.7062	82256.01216	86621.80934	144660.412	90801.35882	144362.3178	168621.7728	90734.97926	121328.0453	231477.3351	137372.468	86481.76346	86037.216	1502633.773	1638033.458	3899185.781	3319788.319	1328470.914	1115265.307	649346.9498	695026.5935	1473272.25	1270605.738	102701.9169	73992.80411	116544.8643	74542.00853	73313.20124	264755.1809	244519.4375	304211.8692	313804.2358	346448.6965
glucoerucin	1277707.735	919787.5209	428654.7213	379578.4157	1959618.301	1587279.06	1237764.693	922409.7462	403582.4986	428591.9982	701077.49	774676.0294	1067911.706	721032.3458	654520.6971	537871.8421	510006.531	508714.0092	649022.2715	572909.5929	1434474.261	1156703.092	510610.6269	579372.1261	1878727.801	1840925.353	1650246.038	1435733.225	849453.2335	666296.521	2006557.62	2053354.498	4083297.48	3825912.891	1970271.209	2487835.901	2637098.014	2499453.059	1702225.163	1859722.951	60897.47157	36212.70103	53737.13131	45380.45965	40546.62086	494092.4463	450150.6994	367588.4809	358466.7911	410016.8309
N-Acetyl-Trp-OH	689448.1819	514794.8527	640430.5962	554915.9038	432945.705	404906.0252	1176752.349	1193676.197	287105.2719	326176.1116	1477369.941	1453698.702	300343.206	321749.5661	2399043.886	2517232.172	904482.3038	717335.3124	775640.5374	691593.9298	469529.6745	416366.0016	349598.6234	216085.3634	793823.735	715995.3038	571779.0107	457169.1299	754800.3439	606188.8777	3953572.896	3924439.198	3498862.496	2916042.077	2725060.875	2435868.596	2483697.855	2186362.164	2632444.961	2511334.587	46008.78049	48404.41697	46750.95108	48606.31967	46715.41598	647159.4391	686443.9867	709978.7592	579474.5176	626755.0865
Leu-Val	388722.8017	343227.8899	2913604.045	2936997.682	151886.2814	123093.3851	84973.15234	80012.31033	2651646.891	2578696.491	2210615.894	2176273.146	203545.0201	227048.0052	850690.888	862848.6108	664076.9146	631794.7146	1950255.038	1918782.894	579565.7661	425168.8453	2625168.347	2889134.084	203421.3827	296778.512	600930.0353	535413.1802	3538764.078	3231833.692	518495.289	561843.7416	721360.7356	690938.7556	686531.3377	710319.9829	632385.1094	807956.3691	245137.2508	250637.5995	33991.36945	28389.20392	33911.70661	33133.76909	29770.67589	799252.3714	786801.6793	753433.3986	840848.9035	780858.9023
L-decyline	164847.8245	128075.1295	83432.57885	140918.7116	384825.2441	391582.3759	176126.9831	179513.1423	59998.28619	64090.08471	402113.9607	475101.0767	196176.2271	195630.6361	336971.0087	292956.7809	121357.393	148067.9254	66026.99884	61832.26254	148777.5094	175254.4141	144360.9265	137839.2025	766931.3133	752198.8515	99044.76817	83386.58274	80758.33609	74259.7238	1524741.871	1517745.753	3301189.014	2887327.135	409960.3643	517432.6681	293072.4624	293854.4461	214369.2085	285843.9685	27201.60522	28968.0196	28090.18743	30750.81071	29605.45932	583099.3656	517649.7363	516819.9415	513461.3698	647852.2132
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydropyran-3,4,5-triol	1059642.798	875784.9106	408140.8758	402496.5265	1518840.11	1293488.453	617601.8739	550905.5589	719611.5577	539518.6434	629697.823	692640.8209	1405639.801	1320758.495	1052113.648	962655.5522	820159.6052	733763.2125	485998.4076	486398.3743	633194.7537	572579.944	839392.6461	871649.9699	1336160.125	1375985.107	1014602.133	1018471.877	538291.4678	436876.7647	1951304.321	1881476.678	3242276.874	2952373.096	1435426.233	1382062.76	348655.1867	387589.3888	2469751.532	2589431.501	35992.88002	31345.0934	34882.34643	36232.40854	33142.19388	796857.6509	722289.5205	793151.6263	673085.511	944039.4841
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	FISh.Coverage	Calc..MW	RT.[min]	inChIKey	mzCloudId	ChemSpider	HMDb	KEGG	PubChem
p-Cresylsulfate	24.19	188.01351	7.715
3-Indoxyl sulphate	13.33	213.00899	7.054	BXFFHSIDQOFMLE-UHFFFAOYSA-N	1303	9840	HMDB00682		10258
Phenylacetylglycine	25	193.07325	7.162	UTYVDVLMYQPLQB-UHFFFAOYSA-N	540	61452	HMDB00821	C05598	68144
Citric acid	68.18	192.02616	1.54	KRKNYBCHXYNGOX-UHFFFAOYSA-N	352	305	HMDB00094	C00158	311
4-Acetamidobenzoic acid	16.22	179.05744	6.694	QCXJEYYXVJIFCE-UHFFFAOYSA-N	1744	18177			19266
MFCD08277028	59.52	284.08964	7.267
a,a-Trehalose	45.1	342.11608	1.489
4-Phenolsulfonic acid	38.1	173.9978	6.549	FEPBITJSIHRMRT-UHFFFAOYSA-N	550	4601		C12849	4765
D-Xylulosonic acid	46.67	164.031	1.595
Citraconic acid	18.18	130.0256	1.957	HNEGQIOMVPPMNR-IHWYPQMZSA-N	351	553689	HMDB00634	C01732	643798
Ferulic acid 4-sulfate	32.56	274.01477	6.85
CAPSO	26.19	237.10318	7.784	INEWUCPYEUEQTN-UHFFFAOYSA-N	2628	2015277			2733480
Dodecyl sulfate	20	266.1552	17.908	MOTZDAYCYVMXPC-UHFFFAOYSA-N	1348	8448		C08031	8778
[3-(Sulfooxy)phenyl]acetic acid	14.41	232.00379	6.02
Ethylmalonic acid	37.25	132.04117	4.732	UKFXDFUAPNAMPJ-UHFFFAOYSA-N	1188	11263	HMDB00622		11756
D-PANTOTHENIC ACID	20	219.11028	5.323	GHOKWGTUZJEAQD-ZETCQYMHSA-N	536	6361	HMDB00210	C00864	6613
4-(hydroxymethyl)benzoic acid	28.57	152.04632	6.761
Azelaic acid	36.84	188.10414	8.34	BDJRBEYXGGNYIS-UHFFFAOYSA-N	331	2179	HMDB00784	C08261	2266
5-Hydantoinpropionic acid	13.04	172.0476	2.271
N-Isovalerylglycine	14.29	159.08855	6.063	ZRQXMKMBBMNNQC-UHFFFAOYSA-N	1382	475516	HMDB00678		546304
2-(Acetylamino)hexanoic acid	22.22	173.10431	7.271	JDMCEGLQFSOMQH-UHFFFAOYSA-N	3771	270648			306142
N-Acetylnorvaline	15.52	159.08855	5.883	BSYFPUSAWVWWDG-UHFFFAOYSA-N	1373	270612			306106
Nicotinuric acid	11.11	180.05264	6.108	ZBSGKPYXQINNGF-UHFFFAOYSA-N	520	61774	HMDB03269	C05380	68499
2-Oxoglutaric acid	28.07	146.02042	1.812	KPGXRSRHYNQIFN-UHFFFAOYSA-N	305	50	HMDB00208	C00026	51
Isovalerylglutamic acid	43.48	231.11037	6.385
THREONIC ACID, L-	36.96	136.03608	1.447
Xylenesulfonate	15.91	186.03432	7.17	WYCOJIVDCGJKDB-UHFFFAOYSA-N	2848	14073			14756
Methylsuccinic acid	40	132.04114	5.12	WXUAQHNMJWJLTG-UHFFFAOYSA-N	1337	9922	HMDB01844		10349
D-(-)-Erythrose	41.46	120.04115	1.464
N-[(2S)-2-Hydroxypropanoyl]methionine	12.82	221.07185	6.131
N-Isobutyrylglycine	27.45	145.0728	3.878	DCICDMMXFIELDF-UHFFFAOYSA-N	1381	9030891	HMDB00730		10855600
L-Phenylalanine	14.77	165.07805	4.61	COLNVLDHVKWLRT-QMMMGPOBSA-N	8	5910		C00079	6140
2-(acetylamino)-4-(methylthio)butanoic acid	34.78	191.06083	6.035
4-Methoxy-3-(sulfooxy)benzoic acid	21.95	247.99903	5.92
3-Phenyllactic acid	26.92	166.0621	7.699	VOXXWSYKYCBWHO-UHFFFAOYSA-N	311	3715	HMDB00563	C05607	3848
4-(2-Hydroxyethyl)phenyl hydrogen sulfate	23.53	218.0245	8.908
guaiacol sulfate	15.79	204.00866	7.562
Sulfuric acid	10.81	97.96712	2.344
3,4-Dihydroxybenzenesulfonic acid	13.33	189.99287	5.843	LTPDITOEDOAWRU-UHFFFAOYSA-N	185	164229		C06674	189003
N-Acetyl-DL-norvaline	20.9	159.08858	5.159	BSYFPUSAWVWWDG-UHFFFAOYSA-N	1373	270612			306106
Aceglutamide	48.1	188.07893	1.665	KSMRODHGGIIXDV-YFKPBYRVSA-N	496	158492			182230
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid	16.15	190.04694	2.396
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate	19.05	246.01951	6.96
MHPG	13.79	184.0727	7.441
L-Threonic acid	29.09	136.03604	2.006	JPIJQSOTBSSVTP-STHAYSLISA-N	1314	4573940		C01620	5460407
3-(4-Hydroxyphenyl)propionic acid	17.65	166.06212	7.447	NMHMNPHRMNGLLB-UHFFFAOYSA-N	183	9965	HMDB02199	C01744	10394
α-N-Acetylcitrulline	16.88	217.10574	1.91
asn-val	18.09	231.12155	2.99
2-deoxy-D-ribonic acid	27.59	150.05199	1.461
Pro-tyr	9.89	278.12667	5.403
DL-ß-Leucine	17.95	131.09346	2.331
Gluconic acid	43.57	196.05794	1.486	RGHNJXZEOKUKBD-SQOUGZDYSA-N	1226	10240	HMDB00625	C08038	10690
Cyclopentylacetic acid	10	128.08257	7.885	YVHAIVPPUIZFBA-UHFFFAOYSA-N	3318	64676			71606
2,3,4,5-Tetrahydroxypentanal	22.58	150.05362	1.456
1-(3-Furyl)-1,4-pentanediol	16.33	170.09344	10.53
Pyrogallol-2-O-sulphate	15.38	205.98793	5.819
PDDF	25	477.16363	7.218
9-Oxononanoic acid	37.5	172.1091	7.2
Sulfosalicylic Acid	20.97	217.98811	5.815	YCPXWRQRBFJBPZ-UHFFFAOYSA-N	265	7046	HMDB11725		7322
Benzoic acid	14.29	122.0356	8.573	WPYMKLBDIGXBTP-UHFFFAOYSA-N	332	238	HMDB01870	C00180	243
1,5-Anhydro-D-erythro-hexo-2,3-diulose	10	160.03618	1.862
DL-Lactic Acid	45.45	90.03035	1.715	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	2603	592	HMDB03328	C01432	612
porphobilinogen	10.34	226.09504	5.07	QSHWIQZFGQKFMA-UHFFFAOYSA-N	1330	995	HMDB00245	C00931	1021
L-(-)-3-Phenyllactic acid	40	166.06215	7.811	VOXXWSYKYCBWHO-QMMMGPOBSA-N	1814	392566	HMDB00563		444718
3-Isopropenylpentanedioic acid	23.81	172.07273	7.335
Succinic semialdehyde	42.86	102.03035	1.586	UIUJIQZEACWQSV-UHFFFAOYSA-N	1396	1080	HMDB01259	C00232	1112
3-Hydroxy-3-methylglutaric acid	24.18	162.05189	2.575	NPOAOTPXWNWTSH-UHFFFAOYSA-N	229	1600	HMDB00355	C03761	1662
Pyruvic acid	20	88.01489	1.714	LCTONWCANYUPML-UHFFFAOYSA-N	1264	1031	HMDB00243	C00022	1060
3-Methylglutaric acid	50	146.05686	5.828	XJMMNTGIMDZPMU-UHFFFAOYSA-N	211	11781	HMDB00752		12284
DL-Malic acid	47.06	134.02034	1.497	BJEPYKJPYRNKOW-UHFFFAOYSA-N	1796	510	HMDB00744	C00711	525
3,5-Dihydroxybenzoic acid	11.11	154.02571	7.66	UYEMGAFJOZZIFP-UHFFFAOYSA-N	145	7146	HMDB13677		7424
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid	20	244.00381	7.183
2-Methylbenzoic acid	16.67	136.0516	5.965	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	1351	8070	HMDB02340	C07215	8373
DL-4-Hydroxyphenyllactic acid	35.71	182.0571	5.968	JVGVDSSUAVXRDY-UHFFFAOYSA-N	312	9010	HMDB00755	C03672	9378
N-(1H-Pyrrol-2-ylcarbonyl)glycine	13.79	168.05261	5.15
Terephthalic acid	17.65	166.02572	6.515	KKEYFWRCBNTPAC-UHFFFAOYSA-N	1499	7208	HMDB02428	C06337	7489
4-Ethyl-2-methoxyphenyl hydrogen sulfate	12.12	232.04033	9.988
3-Hydroxysebacic acid	41.3	218.11498	7.373
3-Oxooctanoic acid	42.86	158.09335	10.061
N-acetyl-LL-2,6-diaminopimelic acid	41.77	232.10558	1.827
.alpha.-Aminoadipic acid	37.84	161.06782	2.171	OYIFNHCXNCRBQI-UHFFFAOYSA-N	320	456	HMDB00510		469
2-Aminooctanedioic acid	27.37	189.0994	3.425	YOFPFYYTUIARDI-UHFFFAOYSA-N	3297	70327			77937
DL-Tryptophan	12.96	204.08934	5.82	QIVBCDIJIAJPQS-UHFFFAOYSA-N	415	1116		C00806	1148
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid	11.11	262.09538	6.628
6-Deoxy-3-O-methyl-beta-D-galactopyranose	33.33	178.08331	4.402
Taurine	23.33	125.01335	1.634	XOAAWQZATWQOTB-UHFFFAOYSA-N	654	1091	HMDB00251	C00245	1123
cis-4-Decenedioic acid	16.11	200.10454	8.551
3-Hydroxybutyric acid	36.36	104.04606	2.508	WHBMMWSBFZVSSR-UHFFFAOYSA-N	199	428	HMDB00357		441
4-Hydroxybenzaldehyde	25	122.0356	7.324	RGHHSNMVTDWUBI-UHFFFAOYSA-N	234	123	HMDB11718	C00633	126
n-Butyl lactate	25	146.09329	8.582
(3E)-3-Octenedioic acid	13.1	172.07279	7.885
DL-Mevalonic acid	48.6	148.07249	2.754	KJTLQQUUPVSXIM-UHFFFAOYSA-N	1338	436	HMDB00227		449
3-formylsalicylic acid	10	166.02547	2.325
3-Indolyl-β-D-glucuronide	40.24	309.08507	6.534	KUYNOZVWCFXSNE-BYNIDDHOSA-N	767	3581717	HMDB10319		2733785
2-methylcitric acid	34.25	206.04202	2.403
Acamprosate	15.66	181.04006	1.738	AFCGFAGUEYAMAO-UHFFFAOYSA-N	986	64300	HMDB14797		71158
(2R)-2,3-Dihydroxypropanoic acid	46.15	106.02549	1.469	RBNPOMFGQQGHHO-UWTATZPHSA-N	394	388334	HMDB00139	C00258	439194
1-Thio-beta-D-glucopyranose	11.54	196.03983	5.932
f 133a	11.11	117.97859	1.407
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose	28.95	162.08827	5.046
Cholic acid	15.38	408.28767	11.041	BHQCQFFYRZLCQQ-OELDTZBJSA-N	344	192176	HMDB00619	C00695	221493
triacetic acid	12.5	144.0412	6.01
Aminohippuric acid	13.64	194.06839	6.015	HSMNQINEKMPTIC-UHFFFAOYSA-N	223	2063	HMDB01867		2148
2-Furoylglycine	24.53	169.03664	5.014	KSPQDMRTZZYQLM-UHFFFAOYSA-N	3104	20549	HMDB00439		21863
Hydroxymethoxyphenylcarboxylic acid-O-sulphate	12.07	250.01449	2.249
Salicyluric acid	17.17	195.05224	5.879	ONJSZLXSECQROL-UHFFFAOYSA-N	529	9835	HMDB00840	C07588	10253
(E)-Aconitic Acid	12.24	174.01557	1.76	GTZCVFVGUGFEME-HNQUOIGGSA-N	350	392201	HMDB00958	C02341	444212
3-Methylcrotonylglycine	16.67	157.07293	6.018	PFWQSHXPNKRLIV-UHFFFAOYSA-N	210	148224	HMDB00459		169485
(+/-)-2-Hydroxyglutaric acid	31.96	148.0361	1.745
Vitamin C	12.5	176.03108	2.373	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	325	10189562	HMDB00044
D-Xylonic acid	12.5	166.04762	8.113
DL-Glutamic acid	42.11	147.05207	1.517
Diacetyl	25	86.03533	1.959	QSJXEFYPDANLFS-UHFFFAOYSA-N	130	630	HMDB03407	C00741	650
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid	32.14	330.24097	9.954	DNWUYCUUEGGVPR-CLTKARDFSA-N	7727	23550999			24066906
Monomethyl phthalate	16	180.04149	4.898	FNJSWIPFHMKRAT-UHFFFAOYSA-N	2820	19207	HMDB02130		20392
Orotic acid	13.33	156.01603	1.552	PXQPEWDEAKTCGB-UHFFFAOYSA-N	532	942	HMDB00226	C00295	967
validone	11.76	176.06757	6.231
6-Hydroxycaproic acid	43.24	86.07205	7.079	IWHLYPDWHHPVAA-UHFFFAOYSA-N	1203	13835	HMDB12843	C06103	14490
6-Deoxy-D-arabino-hexos-2-ulose	32.31	162.05191	4.74
Capryloylglycine	12.77	201.13596	9.367	SAVLIIGUQOSOEP-UHFFFAOYSA-N	339	76040	HMDB00832		84290
1-nonanoic acid	20.2	158.12974	7.696	FBUKVWPVBMHYJY-UHFFFAOYSA-N	2893	7866	HMDB00847	C01601	8158
dl-3-Indolelactic acid	14.04	205.07337	8.004	XGILAAMKEQUXLS-UHFFFAOYSA-N	450	83867	HMDB00671	C02043	92904
N6-threonylcarbamoyladenosine	12.5	412.13436	6.038
Methyl O-sulfo-L-tyrosinate	11.54	275.04647	5.937
N-[(3E)-3-Heptenoyl]glycine	14.81	185.10454	7.846
beta-Leucine	11.59	131.09344	1.998
3-Hydroxymandelic acid	17.07	168.04143	2.83	OLSDAJRAVOVKLG-UHFFFAOYSA-N	201	78444	HMDB00750		86957
NP-018661	37.5	160.10904	7.622
Aminolevulinic acid	20	131.05709	2.091	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	250	134	HMDB01149	C00430	137
N-Phenylacetylglutamic acid	29.17	265.09513	7.334
1-(3,5-Dihydroxyphenyl)-12-hydroxy-2-tridecanyl acetate	15.66	366.24063	9.444	XPDBYTRMUWQPTF-UHFFFAOYSA-N	7806	22370022			14779700
Phenylpyruvic acid	10	164.04639	6.701	BTNMPGBKDVTSJY-UHFFFAOYSA-N	1389	972	HMDB00205	C00166	997
Homovanillic acid	23.81	182.05712	7.027	QRMZSPFSDQBLIX-UHFFFAOYSA-N	1296	1675	HMDB00118	C05582	1738
Adipic acid	38.46	146.0568	7.109	WNLRTRBMVRJNCN-UHFFFAOYSA-N	642	191	HMDB00448	C06104	196
3-Butene-1,2,3-tricarboxylic acid	18.18	188.03138	4.044	WOZHZOLFFPSEAM-UHFFFAOYSA-N	8545	514949			592363
2-Furoic acid	10.34	112.01477	1.728	SMNDYUVBFMFKNZ-UHFFFAOYSA-N	162	10251740	HMDB00617	C01546
1705476	32.43	148.03612	2.475
D-Glucono-delta-lactone	34.09	178.04691	1.493	PHOQVHQSTUBQQK-SQOUGZDYSA-N	368	6760	HMDB00150	C00198	7027
4-Methylphenol	16.67	108.05639	7.922	IWDCLRJOBJJRNH-UHFFFAOYSA-N	3199	13839082	HMDB01858	C01468	2879
2-Deoxypentose	33.33	134.05677	2.746
N-6,7-Octadienoylglycine	10.64	197.10463	8.966
N-Acetyldemethylphosphinothricin tripeptide	11.01	351.11662	1.77
7-ketodeoxycholic acid	10.34	406.27201	10.374
4-Ethyl-2-hydroxy-6-methoxyphenyl hydrogen sulfate	23.53	248.03513	5.935
L-gamma-Glutamyl-L-leucine	25.74	260.13728	5.382
Suberic acid	44.83	174.08836	4.983	TYFQFVWCELRYAO-UHFFFAOYSA-N	1393	10025	HMDB00893	C08278	10457
Methylmalonic acid	32.14	118.02538	2.177	ZIYVHBGGAOATLY-UHFFFAOYSA-N	1339	473	HMDB00202	C02170	487
N-(Phenylacetyl)aspartic acid	21.82	251.07912	6.99
Isovanillic acid	13.33	168.04482	7.427	LBKFGYZQBSGRHY-UHFFFAOYSA-N	455	12055	HMDB60003		12575
N-Acetyl-S-2-hydroxyethyl-L-cysteine	20.53	207.05591	1.711
N-Acetyl-L-cysteine	14.29	163.02946	7.417	PWKSKIMOESPYIA-BYPYZUCNSA-N	511	11540	HMDB01890		12035
10-HDA	22.73	186.12492	8.582	QHBZHVUGQROELI-SOFGYWHQSA-N	6701	4472163			5312738
9-Hydroxy-10-undecenoic acid	26.56	200.14075	9.03
octenedioic acid	16.67	172.07271	7.209
3-[3-Methoxy-4-(sulfooxy)phenyl]propanoic acid	23.81	276.03062	6.77
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohexanediol	13.33	204.13547	6.788
N-Acetyl-ala-ala-ala-methylester	10.34	287.1483	4.497
8-Hydroxyoctanoic acid	17.95	160.10903	9.06
Cyclohexanecarboxylic acid	10	128.08257	7.333	NZNMSOFKMUBTKW-UHFFFAOYSA-N	2728	7135	HMDB31342	C09822	7413
Naringenin	19.1	272.06871	9.9	FTVWIRXFELQLPI-UHFFFAOYSA-N	18	907			932
Tauropine	11.24	197.03503	1.567
Isethionic acid	30.77	125.99744	1.613
10-oxocapric acid	33.33	186.12492	11.252
N-Phenylacetylglutamine	34	264.11093	6.687	JFLIEFSWGNOPJJ-JTQLQIEISA-N	541	83292	HMDB06344	C04148	92258
N-Acetyl-DL-glutamic acid	40.38	189.06299	2.323	RFMMMVDNIPUKGG-UHFFFAOYSA-N	507	180	HMDB01138		185
7-Mercaptoheptanoylthreonine	15.38	263.11917	8.525
4-(2-Aminophenyl)-2,4-dioxobutanoic acid	13.79	207.05268	6.572
Diethyl tartrate	20	206.07853	5.145
2-ethyladipic acid	10.53	174.08838	2.258
N2-Succinyl-L-glutamic acid 5-semialdehyde	32.35	231.07391	2.249
(5Z)-5-Decenedioic acid	18.64	200.10431	8.318
Quinolinic acid	10.53	167.02072	1.672	GJAWHXHKYYXBSV-UHFFFAOYSA-N	1262	1037	HMDB00232	C03722	1066
Linoelaidic acid	15.79	280.24022	17.683	OYHQOLUKZRVURQ-AVQMFFATSA-N	6900	4445609	HMDB06270		5282457
(S)-2-acetamido-6-oxopimelic acid	33.88	231.07395	2.1
Hydroxycaproic acid	26.09	132.07751	6.715	NYHNVHGFPZAZGA-UHFFFAOYSA-N	153	90191	HMDB01624		99824
2-hydroxysebacic acid	38.2	218.11502	7.709
QV1MVO1R	12.5	209.06822	6.015
Ferulic acid	15.63	194.05711	6.859	KSEBMYQBYZTDHS-HWKANZROSA-N	421	393368	HMDB00954	C01494	445858
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid	41.38	244.131	8.712
5,8,12-Trihydroxy-2-oxododecanoic acid	29.41	262.14162	7.91
hydroxycitric acid	30.88	208.02132	1.86
3-Methylglutarate	18.92	146.05686	2.052	XJMMNTGIMDZPMU-UHFFFAOYSA-N	211	11781	HMDB00752		12284
Acexamic acid	9.73	173.10432	7.694
Arachidonic acid	27.27	304.24034	17.224	YZXBAPSDXZZRGB-DOFZRALJSA-N	2742	392692	HMDB01043	C00219	444899
2-Methoxy-4-(2-oxiranylmethyl)phenyl hydrogen sulfate	10.78	260.03557	9.792
N-Acetyl-L-phenylalanine	16.55	207.08896	7.649	CBQJSKKFNMDLON-JTQLQIEISA-N	314	67404	HMDB00512	C03519	74839
N-Acetyl-1-aspartylglutamic acid	48.05	304.09077	1.988	OPVPGKGADVGKTG-UHFFFAOYSA-N	505	5065	HMDB01067	C12270	5255
(Z)-N-[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]-3-{(Z)-[(2E)-1-hydroxy-4-methoxy-4-oxo-2-buten-1-ylidene]amino}-L-alanine	13.92	379.13805	5.54
Cladinose	26.73	176.104	6.08
3-(5'-methylthio)pentylmalic acid	12.9	250.08742	8.476
DL-Mandelic acid	17.39	152.04633	6.315
2-Hydroxyhippuric acid	20	195.05249	7.61	ONJSZLXSECQROL-UHFFFAOYSA-N	529	9835	HMDB00840	C07588	10253
4-Hydroxy-3-(sulfooxy)benzoic acid	15	233.98317	5.513
2-O-(6-phosphono-alpha-D-mannosyl)-D-glyceric acid	19.61	348.04716	2.009
1704069	16.67	142.09837	8.424
O-(3-Carboxypropanoyl)homoserine	23.66	219.07383	2.242
N-Formylmethionine	21.62	177.04517	5.597	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	1379	887		C03145	439750
3,3-Dimethylglutaric acid	15.87	160.07259	7.408	DUHQIGLHYXLKAE-UHFFFAOYSA-N	184	19739	HMDB02441		20984
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate	13.33	234.01954	5.525
N-Acetyl-D-galactosamine 4-sulfate	26.67	301.04682	1.471	WHCJUIFHMJFEFZ-UIAUGNHASA-N	1476	393546	HMDB00781		446101
H-GLU-VAL-OH	29.51	246.12125	5.772
1780537	27.59	216.13581	7.736
Phenylacetic acid	12.9	136.05133	8.697	WLJVXDMOQOGPHL-UHFFFAOYSA-N	5530	10181341	HMDB00209	C07086	999
1726196	38.04	174.0631	1.519	HXFOXFJUNFFYMO-BYPYZUCNSA-N	1384	90090	HMDB06028		99715
4a,5-dihydroriboflavin	16.67	378.15292	6.958
Proacacipetalin	11.11	259.10548	6.526
3-Methylazelaic acid	34.62	202.12001	7.205
Chenodeoxycholic acid 3-sulfate	14.29	472.24967	10.94
2-Ethylglutaric acid	32.53	160.07252	4.407
2,2-Dimethylsuccinic acid	18.92	146.05681	6.439	GOHPTLYPQCTZSE-UHFFFAOYSA-N	129	11209	HMDB02074		11701
3-Hydroxyoctanoic acid	26.39	160.10907	8.539
Paracetamol	12.5	151.06232	5.622	RZVAJINKPMORJF-UHFFFAOYSA-N	291	1906			1983
D-4-PHOSPHOERYTHRONIC ACID	12.96	216.003	2.323
Crotonic acid	12.5	86.03533	2.526	LDHQCZJRKDOVOX-NSCUHMNNSA-N	2732	552744	HMDB10720	C01771	637090
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	46.84	191.07863	2.236
D-Glucopyranuronic acid	31.78	194.042	9.264
10-Hydroxydecanoic acid	21.43	188.14055	8.934	YJCJVMMDTBEITC-UHFFFAOYSA-N	280	66903		C02774	74300
Sebacic acid	41.3	202.11994	7.043	CXMXRPHRNRROMY-UHFFFAOYSA-N	916	5004	HMDB00792	C08277	5192
Vanillyl alcohol	16.67	154.06223	7.011	ZENOXNGFMSCLLL-UHFFFAOYSA-N	6572	56139	HMDB32012	C06317	62348
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol	17.86	204.13565	8.401
N-(3-Carboxypropanoyl)-5-hydroxynorvaline	25	233.08954	5.366
trp-pro	11.11	301.14236	6.945
Erythritol	16.67	122.05698	1.449
Traumatic Acid	13.33	228.13588	9.981
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose	13.51	162.08822	6.462
Hexose	26.62	180.06443	1.468
3-(Sulfooxy)butanoic acid	17.39	184.00344	1.715
4-Oxo-2-propylpentanoic acid	29.17	158.09336	6.866
Hexitol	13.04	182.07815	1.47
5-Acetamidopentanoic acid	10	159.0885	6.836
L-Glutathione oxidized	40.43	612.15221	1.947	YPZRWBKMTBYPTK-BJDJZHNGSA-N	471	58835		C00127	65359
3-Methyladipic acid	27.5	160.07258	6.938	SYEOWUNSTUDKGM-UHFFFAOYSA-N	209	11789			12292
2-Anisic acid	18.18	152.04632	7.68	ILUJQPXNXACGAN-UHFFFAOYSA-N	1252	10892	HMDB32604		11370
Vanillin	10	152.04626	8.49	MWOOGOJBHIARFG-UHFFFAOYSA-N	2529	13860434	HMDB12308		1183?from=summary
Vanillyllactic acid	19	226.0858	7.81
2-Keto-glutaramic acid	27.78	145.0364	1.639
N-Propionylmethionine	11.36	205.07635	7.17
5-Hydroxyvalproic acid	24.53	160.10905	7.904
(2S)-2-Acetamido-4-aminobutanoic acid	15.87	160.08384	5.435
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate	13.4	204.09913	6.308
3,4-Methylenesebacic acid	11.9	226.12016	9.28
NP-012551	20	168.04125	6.863
3,5-Dimethoxybenzoic acid	14.71	182.05712	9.386	IWPZKOJSYQZABD-UHFFFAOYSA-N	3305	13693			14332
Prostaglandin B1	10.34	336.23041	11.492	YBHMPNRDOVPQIN-VSOYFRJCSA-N	563	4444076	HMDB02982	C00959	5280388
N-Acetyl-L-glutamic acid	46.02	189.06301	1.58	RFMMMVDNIPUKGG-YFKPBYRVSA-N	1832	64077		C00624	70914
1778635	23.68	188.06773	6.103
2-Hydroxy-4-(methylthio)butanoic acid	22.22	150.03445	5.657	ONFOSYPQQXJWGS-UHFFFAOYSA-N	149	10946			11427
13,14-Dihydro-15-keto Prostaglandin J2	11.76	316.20402	12.846
L-(+)-Leucine	9.68	131.09346	7.072
Linamarin	15.79	247.10526	7.019
1-O-[4-(1H-Indol-3-yl)butanoyl]-beta-D-glucopyranose	15.69	365.14882	6.777
3-Hydroxyheptanoic acid	35.2	146.09327	6.538
pentahomomethionine	9.76	219.12895	8.091
5-Hydroxydecanedioic acid	32.5	218.11478	6.963
(2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl ß-D-glucopyranoside	23.91	357.10956	2.86
2-(6-Hydroxyhexyl)-3-methylenesuccinic acid	19.64	230.11515	8.064	DHVXMTMJTVCPBB-UHFFFAOYSA-N	7925	22369660			23872059
L-(+)-Aspartic acid	27.27	133.03639	1.397	CKLJMWTZIZZHCS-REOHCLBHSA-N	462	5745	HMDB00191	C00049	5960
Mesalamine	15.79	153.04161	5.669	KBOPZPXVLCULAV-UHFFFAOYSA-N	1199	3933	HMDB14389		4075
Xylitol	17.24	152.06743	1.469	HEBKCHPVOIAQTA-SCDXWVJYSA-N	3192	6646		C00379	6912
Bialaphos	11.22	323.12177	2.55	GINJFDRNADDBIN-FXQIFTODSA-N	1577	104343		C06457	5462314
6-Aminonicotinic acid	10.53	138.04174	4.494	ZCIFWRHIEBXBOY-UHFFFAOYSA-N	175	17469			18496
3-tert-Butyladipic acid	26.19	202.11993	7.952	LHSCNQRBIIDZCB-UHFFFAOYSA-N	3328	89392			98967
(10S)-Juvenile hormone III acid diol	23.64	270.18324	9.155
2-Hydroxy-1,2-diphenylethyl hydrogen sulfate	11.4	294.05652	9.722
ALA-GLU	35.64	218.08978	1.715
8-Iso-15-keto-prostaglandin-F2ß	20	352.22518	9.629
PHENYLBUTYRIC ACID	16.13	164.08284	10.426	OBKXEAXTFZPCHS-UHFFFAOYSA-N	3074	4611	HMDB00543		4775
4-Hydroxy-L-threonine	26.92	135.05324	4.712
2,4-Dimethylpimelic acid	27.91	188.10411	6.161
2-Hydroxy-6-keto-2,4-heptadienoate	11.9	156.0414	3.52
γ-Glutamyl phosphate	10.53	227.01782	1.786
Phenol	18.18	94.04045	2.339	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	3052	971	HMDB00228	C00146	996
Heptanoic acid	31.25	130.09823	7.668	MNWFXJYAOYHMED-UHFFFAOYSA-N	2836	7803	HMDB00666	C17714	8094
N-4-hydroxyphenylacetylglutamic acid	27.94	281.09008	7.374
Hydroxy acrylic acid	11.11	88.01556	7.264
NP-021698	27.78	223.08421	6.026
2H-1,4-Benzoxazin-3(4H)-one	12.5	149.04689	6.422
D-Ribulose 5-phosphate	33.33	230.01893	1.4	FNZLKVNUWIIPSJ-UHNVWZDZSA-N	1529	388327	HMDB00618	C00199	439184
ACETYL ARGININE	29.27	216.1217	1.685	SNEIUMQYRCDYCH-LURJTMIESA-N	515	92866	HMDB04620		67427
JWH 018 N-(5-hydroxypentyl) ß-D-Glucuronide	38.98	533.21089	5.301
ß-D-Glucopyranuronic acid	61.76	194.04198	1.246
gamma-Glutamyl-N~5~-acetylornithine	23.47	303.14326	5.794
7-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl ß-D-glucopyranoside	20.83	434.12146	8.043
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid	25.86	202.08353	6.606
Caprylic acid	21.88	144.114	11.683	WWZKQHOCKIZLMA-UHFFFAOYSA-N	2704	370	HMDB00482	C06423	379
alpha-ketoadipic acid	26.74	160.03616	2.808
APM	14.29	175.08361	5.195
N-Methylglutamine	10.11	160.08349	3.846
3-Phosphoglyceric acid	44.44	185.99228	1.439	OSJPPGNTCRNQQC-UHFFFAOYSA-N	366	704	HMDB00807	C00597	724
a-Lactose	46.15	388.12206	1.484
Dodecanedioic acid	30.3	230.15159	8.009	TVIDDXQYHWJXFK-UHFFFAOYSA-N	1182	12213	HMDB00623	C02678	12736
6-Oxohexanoic acid	40	130.06183	6.768
10-oxo-8-decenoic acid	26.32	184.10923	9.023
Resolvin E1	20.51	350.20958	9.419	AOPOCGPBAIARAV-OTBJXLELSA-N	9922	8648499			10473088
6-Hydroxy-2-oxohexanoic acid	29.63	146.05678	7.438
Heterodendrin	12.73	261.12138	6.978
.	23.31	186.16118	9.115	IPCSVZSSVZVIGE-UHFFFAOYSA-N	9949	960			985
4-(5,6-Dihydroxy-6-methyl-1-hepten-2-yl)-1-methyl-1,2-cyclohexanediol	25	272.199	8.057
4-Methylcatechol	21.43	124.05116	7.79	ZBCATMYQYDCTIZ-UHFFFAOYSA-N	1699	9564	HMDB00873	C06730	9958
(3-Hydroxybenzyl)malonic acid	16.39	210.05224	7.932
Decanoic acid	16.67	172.1455	13.48	GHVNFZFCNZKVNT-UHFFFAOYSA-N	2726	2863	HMDB00511	C01571	2969
MFCD00041500	19.05	278.15198	13.643	DJDSLBVSSOQSLW-UHFFFAOYSA-N	2914	19208		C03343	20393
guaietolin	12.07	212.10441	8.682
3-Hydroxysuberic acid	33.33	190.0834	6.52
Succinylacetone	29.41	158.05695	6.657
L-(+)-Tartaric acid	63.64	150.01555	8.118	FEWJPZIEWOKRBE-JCYAYHJZSA-N	1245	392277	HMDB00956		444305
(2,4-Dihydroxyphenyl)(oxo)acetic acid	9.76	182.02081	6.24
6-Methoxysalicylic acid	21.05	168.04119	7.583	AAUQLHHARJUJEH-UHFFFAOYSA-N	271	514231			591524
Glu-Met	27.03	278.09385	1.787
2-isopropylmaleic acid	11.11	158.05694	5.422
1-S-[N-(Sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose	15.46	347.03392	6.029
8-Amino-7-oxononanoic acid	16.67	187.12022	8.029
Salicylic acid	15	138.03065	7.058	YGSDEFSMJLZEOE-UHFFFAOYSA-N	643	331	HMDB01895	C00805	338
Methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate	20	212.06803	5.883
dihydrozeatin-9-N-glucoside-O-glucoside	10.14	545.229	9.084
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid	18.03	246.10008	7.932
4-Hydroxynonenal	9.52	156.11404	11.959
(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl benzoate	14.71	466.14786	8.17
N(2)-succinyl-L-citrulline	17.46	275.11211	2.672
Phenylethyl alcohol	11.11	122.07197	7.81
NP-021797	16.36	214.15651	10.693
2374	12.31	190.08342	5.422
5-[({(2R,4S,5R)-5-[1-Methyl-3-(2-thienyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-5-oxopentanoic acid	10	416.18721	11	VYBHBSBDHQAFGG-XHSDSOJGSA-N	9054	21380902			40779355
2,2-Bis(hydroxymethyl)propionic acid	20.69	134.05679	1.708	PTBDIHRZYDMNKB-UHFFFAOYSA-N	3259	70865			78501
3-Hydroxy-2-methylpyridine	20	109.05115	3.855	AQSRRZGQRFFFGS-UHFFFAOYSA-N	1736	63884			70719
1773648	30.58	174.05199	5.021
Matairesinol	12	358.14194	9.895	MATGKVZWFZHCLI-LSDHHAIUSA-N	7908	106491	HMDB35698	C10682	119205
Protocatechuic acid	10.77	154.02561	6.099	YQUVCSBJEUQKSH-UHFFFAOYSA-N	144	71	HMDB01856	C00230	72
Glycocholic acid	9.52	465.30914	9.957	RFDAIACWWDREDC-FRVQLJSFSA-N	429	9734		C01921	10140
Norepinephrine sulfate	9.47	249.03043	4.64
D-Erythritol 4-phosphate	13.22	202.02362	2.505
N-Acetyl-L-leucine	11.93	173.10435	5.827	WXNXCEHXYPACJF-ZETCQYMHSA-N	512	1918	HMDB11756	C02710	70912
Prostaglandin E2	13.33	352.22518	10.278
4-[(E)-2-{3,5-Dihydroxy-4-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]phenyl}vinyl]phenyl hydrogen sulfate	11.54	392.09292	9.522
2-Benzyl-2-hydroxysuccinic acid	15.07	224.06822	8.668
ZINGEROL	13.79	196.10933	7.421
Methyl 3-hydroxyhexanoate	28.13	146.09329	7.954
12-Epileukotriene B4	12.31	318.21973	12.034	VNYSSYRCGWBHLG-CBBLYLIKSA-N	9883	4446254			5283130
N-Acetyl-L-histidine	11.29	197.07924	1.534
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid	22.22	200.06773	6.169
2-Hydroxybenzyl alcohol	11.76	124.05124	6.523	CQRYARSYNCAZFO-UHFFFAOYSA-N	146	4962	HMDB59709	C02323	5146
(Ac)2-L-Lys-D-Ala	16.22	301.16385	5.101
2347	10	142.09836	8.795
Glycerol 5-hydroxydecanoate	20.37	262.17801	9.092
HIL	20	147.08843	5.321
Glycerol 3-phosphate	15	172.01263	1.249	AWUCVROLDVIAJX-UHFFFAOYSA-N	1489	734		C03189	754
(8E)-10-Hydroxy-8-decenoic acid	25	186.12486	9.253
2-(Acetylamino)-4-phenylbutanoic acid	15.63	221.10469	8.52	CNQZAOFOKXXEOB-UHFFFAOYSA-N	4326	198342			227943
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside	18.6	314.17333	10.396
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid	23.53	292.10564	5.931
n-heptanoic acid	16.95	130.09826	10.705	MNWFXJYAOYHMED-UHFFFAOYSA-N	2836	7803	HMDB00666	C17714	8094
MW5143500	17.65	182.05708	6.452	DZAUWHJDUNRCTF-UHFFFAOYSA-N	142	308986	HMDB00423	C10447	348154
Succinic acid	10.91	118.02658	2.311	KDYFGRWQOYBRFD-UHFFFAOYSA-N	1395	1078	HMDB00254	C00042	1110
(.+/-.)-Tartaric acid	13.33	150.01702	1.585	FEWJPZIEWOKRBE-UHFFFAOYSA-N	7185	852	HMDB59916	C00552	875
α-Isopropylmalate	40.91	176.06762	5.739	BITYXLXUCSKTJS-UHFFFAOYSA-N	154	76	HMDB00402		77
(2R,3R,4S,5S,6R)-2-{[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol	15.91	360.17869	8.55
Leucyltryptophan	15.63	317.17399	7.371
10-Undecenoic acid	10.84	184.14558	8.707
3-Hydroxyundecanoic acid	16.49	202.15638	9.791
sinapaldehyde glucoside	21.57	370.12541	7.942
N-Acetylleucylleucine	13.04	286.19026	8.062
2-oxohex-4-enoic acid	20	128.04622	6.503
3-Hydroxymethyl-phenol	15.38	124.05121	5.118	OKVJCVWFVRATSG-UHFFFAOYSA-N	147	100	HMDB59712	C03351	102
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol	10	208.09414	5.279
2-Butoxyacetic acid	21.59	132.07754	9.275	AJQOASGWDCBKCJ-UHFFFAOYSA-N	1513	38273	HMDB41844		41958
(E)-p-coumaric acid	11.76	164.04649	7.826	NGSWKAQJJWESNS-ZZXKWVIFSA-N	539	553148	HMDB02035	C00811	637542
Gentisic acid	20.59	154.02563	6.572	WXTMDXOMEHJXQO-UHFFFAOYSA-N	110	3350	HMDB00152	C00628	3469
Flavin mononucleotide (FMN)	31.25	456.10499	6.424	FVTCRASFADXXNN-SCRDCRAPSA-N	589	690	HMDB01520	C00061	643976
MO7700000	17.65	144.11395	8.909	OBETXYAYXDNJHR-UHFFFAOYSA-N	6553	8373	HMDB31230		8697
glu-leu	19.19	260.1373	5.998
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid	10.53	196.07072	7.543	NDXWYVRAUFPPEJ-UHFFFAOYSA-N	7617	15875104			17760167
3-Hydroxytetradecanedioic acid	40.3	274.17827	9.64
N-Pentanoylphenylalanine	11.54	249.13642	9.984
Levulinic acid	24.39	116.04619	9.893	JOOXCMJARBKPKM-UHFFFAOYSA-N	6566	11091	HMDB00720		11579
coenzyme F420-1	16.67	644.14007	6.06
Threonylleucine	21.13	232.14201	4.749
2-Amino-9,10-epoxy-8-oxodecanoic acid	13.79	215.11536	7.562
L-alpha-Aspartyl-L-phenylalanine	12.73	280.10558	5.43	YZQCXOFQZKCETR-UWVGGRQHSA-N	327	2564796	HMDB00706		93078
NP-018716	33.33	198.12505	11.55
8-Hydroxy-5,6-octadienoic acid	23.81	156.07777	6.159
MFCD00154340	20.31	188.14053	10.955
3-Hydroxynonanoic acid	40	174.12483	9.345
Misoprostol acid	13.79	368.2564	8.659	CNWGPXZGIIOYDL-MKYGPDKMSA-N	7585	4941043			6436406
(6E,8R,10Z)-8-Hydroxy-3-oxo-6,10-hexadecadienoic acid	18.64	282.1837	9.518
Leu-Leu	11.11	244.17852	6.239
7-Hydroxy-2-oxo-2H-chromen-8-yl beta-D-glucopyranoside	33.33	340.07894	5.622
11-Dehydro thromboxane B2	11.22	368.22007	9.999	KJYIVXDPWBUJBQ-UHHGALCXSA-N	9859	4444414			5280891
olivetolic acid	12.64	224.10437	8.487
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid	17.28	256.16746	8.978
9(S)-HpOTrE	17.72	310.21473	11.654
7-Oxoheptanoic acid	39.13	144.07759	5.677
S-(Formylmethyl)glutathione	20	349.09453	3.486
DL-Lysine	14.89	146.10443	1.183	KDXKERNSBIXSRK-UHFFFAOYSA-N	482	843		C16440	866
(±)-1-Octen-3-ol	15.38	128.11896	9.389
Prostaglandin F1a	11.11	356.25655	10.407
Myrmicacin	20.37	188.14056	10.609	FYSSBMZUBSBFJL-UHFFFAOYSA-N	200	24790	HMDB02203		26612
Glutaric acid	12.12	132.04252	5.129	JFCQEDHGNNZCLN-UHFFFAOYSA-N	1231	723	HMDB00661	C00489	743
12-Hydroxylauric acid	12.5	216.17223	11.558	ZDHCZVWCTKTBRY-UHFFFAOYSA-N	281	71366	HMDB02059	C08317	79034
3-oxolauric acid	13.89	214.15648	12.234
5-Phenylvaleric acid	14.52	178.09862	12.066
glucoerucin	14.29	421.05001	8.281
N-Acetyl-Trp-OH	12.22	246.10021	8.096
Leu-Val	14.81	230.16274	5.377
L-decyline	17.65	187.15657	5.411
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydropyran-3,4,5-triol	10.14	365.16975	5.414
METABOLITES_END
#END