#METABOLOMICS WORKBENCH bhoffmann18_20230626_900004 DATATRACK_ID:4119 STUDY_ID:ST002761 ANALYSIS_ID:AN004489 PROJECT_ID:PR001719
VERSION             	1
CREATED_ON             	June 26, 2023, 9:41 am
#PROJECT
PR:PROJECT_TITLE                 	SD Rat Metabolomics in Response to Salt
PR:PROJECT_TYPE                  	Untargeted Four-Mode Metabolomics
PR:PROJECT_SUMMARY               	This study analyzed the effects of a high salt (HS; 4.0% NaCl) diet upon the
PR:PROJECT_SUMMARY               	kidney, arterial plasma, and renal venous plasma metabolomic profiles of normal
PR:PROJECT_SUMMARY               	Sprague-Dawley rats.
PR:INSTITUTE                     	Medical College of Wisconsin
PR:DEPARTMENT                    	Physiology
PR:LABORATORY                    	Dr. Allen W. Cowley
PR:LAST_NAME                     	Cowley
PR:FIRST_NAME                    	Allen
PR:ADDRESS                       	8701 W. Watertown Plank Rd, Milwaukee, WI 53226
PR:EMAIL                         	cowley@mcw.edu
PR:PHONE                         	414-955-8277
PR:FUNDING_SOURCE                	NHLBI
PR:CONTRIBUTORS                  	Satoshi Shimada, Brian R. Hoffmann, Chun Yang, Theresa Kurth, Andrew S. Greene,
PR:CONTRIBUTORS                  	Mingyu Liang, Ranjan K. Dash, Allen W. Cowley Jr
#STUDY
ST:STUDY_TITLE                   	Metabolic responses of normal rat kidneys to a high salt intake (Urine)
ST:STUDY_TYPE                    	Time-course metabolomics experiment
ST:STUDY_SUMMARY                 	In this study, novel methods were developed which allowed continuous (24/7)
ST:STUDY_SUMMARY                 	measurement of arterial blood pressure and renal blood flow in freely moving
ST:STUDY_SUMMARY                 	rats and the intermittent collection of arterial and renal venous blood to
ST:STUDY_SUMMARY                 	estimate kidney metabolic fluxes of O2 and metabolites. Specifically, the study
ST:STUDY_SUMMARY                 	determined the effects of a high salt (HS; 4.0% NaCl) diet upon whole kidney O2
ST:STUDY_SUMMARY                 	consumption and arterial and renal venous plasma metabolomic profiles of normal
ST:STUDY_SUMMARY                 	Sprague-Dawley rats. A separate group of rats was studied to determine changes
ST:STUDY_SUMMARY                 	in the cortex and outer medulla tissue metabolomic profiles before and following
ST:STUDY_SUMMARY                 	the switch from a 0.4% to 4.0% NaCl diet.
ST:INSTITUTE                     	Medical College of Wisconsin
ST:DEPARTMENT                    	Physiology
ST:LABORATORY                    	Dr. Allen W. Cowley
ST:LAST_NAME                     	Cowley
ST:FIRST_NAME                    	Allen
ST:ADDRESS                       	8701 W. Watertown Plank Rd, Milwaukee, WI 53226
ST:EMAIL                         	cowley@mcw.edu
ST:PHONE                         	4149558277
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_3_20220108145336	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3_20220108145336; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_8_33-417-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_14_81-463-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_45-421-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_18_69-434-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_20_57-429-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine__C18pos_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine__C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_3_20220109231151	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3_20220109231151; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_1_81-463-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_8_33-417-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_13_57-429-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_19_45-421-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_20_69-434-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_1_20220114102319	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220114102319; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_4	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_1_20220116052940	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220116052940; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_2_20220116155333	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2_20220116155333; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_3_20220117004515	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3_20220117004515; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_4_20220117093703	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4_20220117093703; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine__HILICpos_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine__HILICpos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_4	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
#COLLECTION
CO:COLLECTION_SUMMARY            	Plasma was collected through an arterial and renal venous catheter throughout
CO:COLLECTION_SUMMARY            	the study (200 µL of arterial and renal venous blood were sampled at the day 7,
CO:COLLECTION_SUMMARY            	14, and 21). Overnight urine (18 hours) from the day before the blood draw was
CO:COLLECTION_SUMMARY            	collected on ice. The kidneys were collected either at 14 days of HS (HS14) or
CO:COLLECTION_SUMMARY            	21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected for
CO:COLLECTION_SUMMARY            	comparison. The collected kidneys (n=5 for each group for metabolomics) were
CO:COLLECTION_SUMMARY            	dissected to cortex and outer medulla and snap frozen with liquid nitrogen.
CO:COLLECTION_SUMMARY            	Plasma, urine and tissue were stored in -80°C until further analysis.
CO:SAMPLE_TYPE                   	Urine
CO:STORAGE_CONDITIONS            	-80?
#TREATMENT
TR:TREATMENT_SUMMARY             	Rats (n=7, 10-11 weeks of age) were performed renal blood flow (RBF) probe
TR:TREATMENT_SUMMARY             	implantation and femoral arterial catheterization5. Briefly, rats were
TR:TREATMENT_SUMMARY             	anesthetized with isoflurane and arterial catheter was inserted. Following an
TR:TREATMENT_SUMMARY             	abdominal incision, RBF probe was implanted on left renal artery and the cable
TR:TREATMENT_SUMMARY             	was exposed at nape of the neck via the subcutaneous route. In addition to the
TR:TREATMENT_SUMMARY             	RBF probe implantation, renal venous catheter was inserted through the femoral
TR:TREATMENT_SUMMARY             	vein and placed in the left renal vein and secured to the luminal wall with 10-0
TR:TREATMENT_SUMMARY             	nylon. RBF and BP via arterial line were measured by conscious freely moving
TR:TREATMENT_SUMMARY             	rats and recorded on average of every minute for 24 h/day. After 7-10 days of
TR:TREATMENT_SUMMARY             	recovery period, 200 µL of arterial and renal venous blood were sampled and
TR:TREATMENT_SUMMARY             	that blood was replaced from donor rats before and following 7, 14 and 21 days
TR:TREATMENT_SUMMARY             	after the switch in diet from 0.4% (LS) to 4.0% (HS) salt diet (Dyets Inc,
TR:TREATMENT_SUMMARY             	Bethlehem, PA). Overnight urine (18 hours) from the day before the blood draw
TR:TREATMENT_SUMMARY             	was collected on ice. The kidneys were collected either at 14 days of HS (HS14)
TR:TREATMENT_SUMMARY             	or 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected
TR:TREATMENT_SUMMARY             	for comparison. The collected kidneys (n=5 for each group for metabolomics and
TR:TREATMENT_SUMMARY             	mRNAseq analysis) were dissected to cortex and outer medulla and snap frozen
TR:TREATMENT_SUMMARY             	with liquid nitrogen. Plasma, urine and tissue were stored in -80°C until
TR:TREATMENT_SUMMARY             	further analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma/Urine Metabolite Extraction. Metabolites were extracted from 20 µL of
SP:SAMPLEPREP_SUMMARY            	plasma and 20 µL of urine from each SD rat in the study according to standard
SP:SAMPLEPREP_SUMMARY            	operating procedures in the Mass Spectrometry and Protein Chemistry Service at
SP:SAMPLEPREP_SUMMARY            	The Jackson Laboratory34. Metabolites were extracted using 500 µL of an ice
SP:SAMPLEPREP_SUMMARY            	cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) buffer; the sample was
SP:SAMPLEPREP_SUMMARY            	part of the water fraction. Caffeine, 1-napthylamine, and 9-anthracene
SP:SAMPLEPREP_SUMMARY            	carboxylic acid were all added at 0.5 ng/ µL in the extraction buffer as
SP:SAMPLEPREP_SUMMARY            	internal standards. Each sample was then vortexed for 30 seconds on the highest
SP:SAMPLEPREP_SUMMARY            	setting, subject to one minute of mixing with the Tissue Lyser II in pre-chilled
SP:SAMPLEPREP_SUMMARY            	cassettes, and then sonicated at 30 Hz for 5 minutes of 30 seconds on 30 seconds
SP:SAMPLEPREP_SUMMARY            	off in an ice water bath. Samples were then placed in the -20°C freezer
SP:SAMPLEPREP_SUMMARY            	overnight (16 hours) for extraction. Following the extraction, samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged at 21,000 x g at 4°C and supernatant from each metabolite extract
SP:SAMPLEPREP_SUMMARY            	was equally divided into five 2 mL microcentrifuge tubes. Each sample
SP:SAMPLEPREP_SUMMARY            	supernatant was divided into five equal volume aliquots, one for each of the
SP:SAMPLEPREP_SUMMARY            	four modes and the rest to create equal representation pools of all samples, one
SP:SAMPLEPREP_SUMMARY            	for each mode. Each aliquot was then dried down using a vacuum centrifuge for
SP:SAMPLEPREP_SUMMARY            	storage at -80°C until further use. Tissue Metabolite Extraction. Metabolites
SP:SAMPLEPREP_SUMMARY            	were extracted from 20 mg of kidney cortex and medulla from each SD rat in the
SP:SAMPLEPREP_SUMMARY            	study according to standard operating procedures in the Mass Spectrometry and
SP:SAMPLEPREP_SUMMARY            	Protein Chemistry Service at The Jackson Laboratory34 as described for the
SP:SAMPLEPREP_SUMMARY            	plasma and urine samples with slight modification. Metabolites were extracted
SP:SAMPLEPREP_SUMMARY            	using 1000 µL of an ice cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O)
SP:SAMPLEPREP_SUMMARY            	buffer containing internal standards as above per 20 mg of sample to ensure the
SP:SAMPLEPREP_SUMMARY            	extraction equivalents were normalized. Each sample had a 5 mm stainless steel
SP:SAMPLEPREP_SUMMARY            	bead added, then were pulverized in extraction buffer for two minutes
SP:SAMPLEPREP_SUMMARY            	usingTissue Lyser II. Samples were then placed in the -20°C freezer overnight
SP:SAMPLEPREP_SUMMARY            	(16 hours) for extraction and the supernatant was collected as with the
SP:SAMPLEPREP_SUMMARY            	urine/plasma samples. Each sample supernatant was divided into five equal volume
SP:SAMPLEPREP_SUMMARY            	aliquots, one for each of the four modes and the rest to create equal
SP:SAMPLEPREP_SUMMARY            	representation pools of all samples, one for each mode. Each aliquot was then
SP:SAMPLEPREP_SUMMARY            	dried down using a vacuum centrifuge for storage at -80°C until further use.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	This chromatography method was utilized for all HILIC positive polarity runs in
CH:CHROMATOGRAPHY_SUMMARY        	this study.
CH:CHROMATOGRAPHY_TYPE           	HILIC
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                     	10 mM ammonium formate in H2O with 0.1% formic acid (Solvent A2)
CH:SOLVENT_B                     	90% ACN with 10 mM ammonium formate in H2O with 0.1% formic acid (Solvent B2)
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                     	POSITIVE
MS:MS_COMMENTS                  	HILIC positive urine data: The tandem mass spectrometry RAW data files
MS:MS_COMMENTS                  	(consisting of MS1 and MS2 spectra collected) were analyzed using Thermo
MS:MS_COMMENTS                  	Compound Discoverer (v3.2.0.421). The MS1 and MS2 data was searched against the
MS:MS_COMMENTS                  	Thermo mzCloud database, ChemSpider database, Metabolika Pathways, and mzLogic
MS:MS_COMMENTS                  	predicted composition in the Compound Discoverer workflow.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Area
MS_METABOLITE_DATA_START
Samples	20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos	20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep	20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos	20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep	20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos	20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep	20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos	20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep	20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos	20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep	20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos	20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep	20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos	20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep	20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos	20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep	20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos	20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep	20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos	20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep	20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos	20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep	20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos	20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep	20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos	20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep	20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos	20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep	20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos	20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep	20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos	20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep	20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos	20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep	20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos	20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep	20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos	20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep	20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos	20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep	20211025_Blank_Cowley3_Urine__HILICpos_4	20211025_Blank_Cowley3_Urine_HILICpos_1	20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355	20211025_Blank_Cowley3_Urine_HILICpos_2	20211025_Blank_Cowley3_Urine_HILICpos_3	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3	20211025_Cowley3_QC-UrinePool_HILICpos_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
Creatinine	28061299453	4406373998	47159574122	41624287365	41374091745	24887297620	50523763910	35191905176	42114561240	38112052652	52801386900	47283952699	64174305110	21671687885	48671250432	40765830972	39779401281	39895306534	42281093823	43027396000	40550407072	33408087762	45926867990	53690747618	49103375705	31759990707	52401363565	43345027829	51493011971	30999938803	79727777395	16053193149	94298906032	59819771684	77084962685	60860857200	81984672063	66079499045	87325663546	72265363265	64930946.65	14978144.09	88986694.88	41364192.14	10045607.52	41677084160	40590044295	40467753881	49266004796	43216154383
Benzoxazolone	5869727982	531120721.1	11017099666	9540433825	381137847.9	289708740.8	9094706296	8739443854	11781436021	9555777050	9433359898	8155579516	11836321014	3535785264	12701129215	7554032546	296508537.6	260746790	7522364571	6708466678	9310571855	7035774723	11316432614	8025012600	17873779170	10716029713	16949036213	12231959450	235641194.7	148548682.7	19967340858	3489221998	689552630.8	566950321.6	15136055271	12151289307	14670662952	12732594641	24073427923	19369802213	1961435.291	262535.052	2746703.929	460761.3791	2810178.303	5185088932	5476686385	5653606140	4759810983	5120893352
6-Methylnicotinamide	1026317556	77501491.76	2860086335	3283268168	13076029850	13980468517	496911818	459230806.3	768016779.7	684800145.2	388701822.9	1332646589	1346290517	436936875.4	703829389.3	1004232736	2855127137	4161582886	315082508.4	391563918.7	1011633125	1007778358	1675426572	791651657.2	546059748.1	1025162922	920411387.7	1266304937	1139634978	11186450389	2010859136	173543228.6	22579370228	15494665831	512824369.3	652991751.2	1223683216	1638162044	1897914731	1128837736	1301529.472	408088.7263	1913507.115	649919.9002	297074.9527	1343097334	2851328602	4480304456	3003071124	1537584623
Nudifloramide	5813060472	546402973.2	10887108745	9439713938	377070313.3	287477506	8995876595	8669286539	11667921783	9428986236	9335807649	8072771000	11701171632	3511853165	12556688191	7455335304	295001220.7	259725885.9	7440771340	6646632916	9199140862	6970621264	11187406460	7949645302	17698483886	10590407374	16756723304	12133194634	231960784.2	147212940.6	19737899618	3461605483	682604784.6	562102462.6	14977957037	12017856659	14489930107	12564109290	23738183570	19150990505	2028436.968	325006.7271	3034296.227	543407.8167	758782.3309	5130255682	5418143018	5594837989	4708139093	5069248809
Trimethylamine N-oxide	997659692.7	79914825.66	2696080111	1972701828	410295763.3	192491661.9	2488974472	2076616412	3571724297	976963122.5	1815733759	1378208362	2827656941	845642492.7	3147988901	1886284590	1742721829	1420326932	1999239131	1423137059	2024497725	1159022107	2722938448	1402874850	2967791907	1977868280	4503977547	3354170195	2032864193	1182891087	14928505130	1394848334	14493308129	9640900601	12315335833	9222157303	16878355360	13027604497	13657044934	10387859487	3560821.413	450456.8524	5201016.218	3096130.856	502113.6187	2691686668	2261436591	2163473096	2884401865	2916532702
N,N-Diethylethanolamine	6675633188	440306591	4886509562	5556763846	12286146001	8916345233	6343345481	5159652410	9991145914	5261087169	8315557221	7122768769	10482767700	3586652569	5169869385	3894988254	6248187384	5651237194	5948165472	5570843459	10285805295	6728974361	6276922402	4900612996	6307670765	10297900329	3294737971	2928799410	12556101977	10516400582	13091707216	1563152743	14198958003	10952478271	7797466118	6155221340	4049752307	3242652928	4140897258	3312158406	1347888.699	4836961.654	2624549.818	838877.0819	4720326.167	5062710210	5413873344	4331826983	4056787946	3661167404
Phenylacetylglycine	463613615.2	24353535.76	680194934.9	599152207.2	1920919515	1170294540	1206614822	1049983460	1564808929	1011381130	713399014.6	558740310.2	1814068820	616031608	310774708.9	313349296.3	1617185184	1314844439	1387173238	942642292.5	857566577	601533768.7	1723723209	1087235815	1429636985	940736338.4	699195125.2	728831589.4	1351355328	1002833412	6098511817	1131965546	7583703591	5314510132	3183818213	3187732303	5245653055	5043004397	6390519697	5301529680	458483.9448	356102.802	398249.5362	286935.8727	908473.2693	947764430.1	1026912247	934157470.2	914935242.9	788198374.9
Nitrosoheptamethyleneimine	479923561.6	13631293	1316172842	1142789382	2890256777	1864282472	1370102563	1168903580	2066810642	167198471	733173524.5	552418316.2	999820258.2	237802570.5	1833734392	1360662674	3188901355	2790855867	1322737230	855688285.3	649867829.6	428495680.4	1463984298	848871698.9	877050740	937775799.3	1524453057	1147460582	4746513206	2871933111	2898343267	298788872.9	5880603691	3989788448	3978210556	2880752851	2850168840	2440814214	3068562435	2326729577	2183796.026	1603927.474	2209843.837	174042.6178	1743844.775	874566297.1	908638786.9	956772394.4	1003201515	868132968.8
2,2'-Iminodipropan-1-ol	888581750.6	73639221.66	980469275.2	955613477.6	1841428848	900530194.1	1399776706	1297027747	2073323065	837959075.7	939685940	778298497	2135145530	728616995.6	1277125840	1022399088	1269452055	1025469780	1071934504	845154756.3	1575336357	1519210257	1207483912	781967924.6	791181822.3	1425777775	894784603.1	748862155.8	1918841595	954795504.2	4046588131	678737734.4	5305498397	3195274223	3575497103	2943918107	1667453004	1393533048	1568326562	1560463462	14338595.13	15879487.94	16180720.43	10845094.11	9174887.512	894010537.4	776260219.8	705280291.2	688518478.9	933192158.3
N-(tert-Butoxycarbonyl)-L-leucine	118487525.8	5101194.569	424729823.7	365131089.2	219423798.3	190194514.1	203948842.1	182269101	297114459	29830775.4	233445146.3	205853506.7	187954640.6	63163455.49	244122139.1	236832770.5	561888417.3	412112870.6	491278533.1	302964201.6	226698487.7	141109537.2	213012107.6	147062306.4	131966275	106313201.7	721059649.2	648991187.3	181184141.1	142992567.9	1329819017	148164374.9	2119651469	1603755206	1260388378	1103295164	5241665187	4216976458	777543942	671637959.1	839624.1655	1056187.322	1834066.949	815902.2745	54654.57494	828206919.3	859503115.3	651219718	509420348.3	715215443
Dipropylene glycol dimethyl ether	1182333668	302824430.7	1700941366	1451124514	650799612.2	511154675.7	735512885.6	645526304.4	1212840561	905975000.3	535009729.5	443029470	579997803.3	322279220.1	683180672.6	534295332.1	326600827.7	275999864.8	411364854.5	297055621.4	646816270	537795283.1	1596524069	1270582363	1791740803	1372037684	3822487615	3023725700	860601351.8	541895408.5	1805282952	415585138.4	1170227720	881557332.2	2523943738	1706414891	1650068671	1083269012	2144306150	1828487616	35287857.56	32797097.21	33147364.53	37321011.22	37640104.26	67792171.95	68432500.85	67178329.51	70721554.39	65908641.76
7-Methylguanine	743307174.7	129132147.8	1433601930	1223925215	956083866.2	725742012.9	992126818.5	862111434.6	1355560011	1815906848	1079146745	953803196.2	1034972785	457853180.8	1500315499	889133384.6	729670286.8	609489708.2	1095969359	883454936.3	1103938758	804293873.8	1226769471	879688101.2	883947650.4	906603385.5	1600743798	1168251249	1192420671	1034052344	3423129922	738890425.5	3151699143	2167945410	2110728132	1498802376	3135689405	2434404750	2993175338	2207248025	994801.2768	92034.8649	1100394.881	507057.1894	156481.4472	890813972.6	899449651.6	964802894.6	964977859.8	933808687.9
3-Amino-5-hydroxybenzoic acid	903293206.9	66306616.26	1619573003	1413654596	154442914.5	99401562.1	1345022728	1388734060	1826026610	1519709117	1403631166	1225125762	1709622192	583109341.6	1566116360	1255670728	147604202.4	123720876.4	1164704403	999468626.4	1326002052	1024414882	1662763414	1188719864	2439226977	1385403669	2311836544	1812776018	88578413.4	64536277.51	3056870315	515645140	258553631.1	175644365.7	2362026917	1877621059	2274078791	1996760469	3774171959	3124516200	526331.7876	110384.1256	978006.1399	315935.277	234305.1725	807809043.6	841059423.6	766893007.8	701789929.8	716442300.5
3-Methylcyclopentene	1079717731	90690190.64	2197961178	2118516690	1546223975	1363214559	1081151870	1040726348	1740375841	914238086.8	1526821669	1315413679	1546626560	671309008.2	1087595864	985627058.2	1054211131	882337767	2025971105	1564206499	2096508511	1668896333	1314029865	912919649.4	1691629167	1158524463	880594224.8	755633625.3	2428144418	1814536011	1935233327	368385389.5	3181242448	2389572013	2323322524	1896783968	829945900.8	693518968.4	1083390199	870100734.5	1214079.269	934442.8844	698845.9923	1033126.048	1848165.969	420041951.7	411237993.7	391915466	388705484.4	413890162.4
Cyclohexylamine	26754112.2	90812599.7	2191589267	2114612619	7687034.938	1365900673	1084902906	1047578422	1752265540	263293931.3	5145837.22	5677911.924	1548764466	670923565.7	1093048785	987998111.5	1058903812	885540137.4	2038794766	1571231374	2095476772	1672248113	1315403604	915522061.9	1700042343	1161352596	884462527.1	3625978.175	2443231203	70855369.02	7811917.208	368381676.1	3189111177	2393539668	2337884813	1903007639	834835185.4	6629692.438	16169783.62	879074907.7	1857930.022	1038438.516	2765885.354	232210.3531	1088627.792	419135104.4	415778326.2	392602735.2	391078161.1	2575399.953
Paracetamol	117280312.3	22852328.38	786793211.5	487155297.7	732204459.7	527862733.2	675402321.2	635232220.4	631203121.7	298560763.6	755418847.2	562325096.7	926558600.3	397257339.3	720132017.7	411079568.7	187081541.5	565681279.9	167263942.8	294440915.2	426188094.7	248716629.2	910518988.1	603058241.6	1135423691	984601394.3	906229716.6	691864034.8	821088171.4	522446716.3	2012951023	549660802.5	898918222.7	1342872876	733395209.4	850458545.9	734910814	1107211717	2553701980	3090613140	308860.5055	651838.6375	641151.2377	695528.8104	235487.0024	523463413.6	541033517.1	574365216.3	432923619.6	539171885.2
Prolylleucine	159971490.7	7010799.528	167374521.5	201778355.9	305820075.4	222156405.5	242680097.7	232781009.3	410714676.1	243998277.4	782332667.1	552475410.7	1336891238	286519239.6	715534597.3	463637321.1	1774306020	1379360655	1437558691	954304939	269215850.8	167308762.2	185886522.3	118704887.9	322934646.1	242667858.3	345846894.9	216635596.2	481169456.4	257808809.7	2111107239	127660980.7	2475384061	2051961350	974130447.2	758113662.8	3393690383	1597317749	1488780554	1080033951	290437.7624	207355.6996	391244.2429	183919.301	122624.3879	251056044.7	275441672.4	189127203	152648694.1	204233181.5
D-PANTOTHENIC ACID	360775787	14889574.59	906278188.4	825415478.7	594236703.5	368910843.6	866122826	692379022.5	848846692.6	393041993.7	606941121.6	488043832.3	1011676576	259538783.1	989056650.5	669959825.6	712060908.2	575180306.9	943847707.1	691999276.4	409330580.7	209897060.5	878126068.7	517708811.4	470285647.1	252969882.6	842007651.3	645472292.6	659794017.6	429648909.2	2505282801	294876281.5	582762449.8	374105526.7	1777658948	1453315699	1371199272	1064746409	1164412737	873448682.7	530985.7012	444570.9029	695607.5417	330740.3518	395563.3779	295991739.7	261435242.4	258190804	259752940.9	328402348.6
2-Oxindole	263638888.1	27005243.8	888985130	546809586.4	754729169	537869995	573756921.4	530108164.6	863603729.9	671333413.1	835606001.6	622904665	914062861.5	385780139.4	666664986.4	377319681.6	537506560.3	501312053.2	295850496.4	241520755.9	462486812.4	266415602.9	924025551.7	605815756.9	1113947411	569596090.6	829391431.5	623489358.3	419630957.8	431728649.5	2232339198	594780742.5	1661981975	1345975223	1764554337	1304439390	1721034783	1258379329	2114880366	1362051931	809541.3008	722803.3459	1152528.64	932544.2488	365906.9226	177415995.2	5006719.398	132017086.9	174154172.4	12409454.63
4-Guanidinobutyric acid	854556582	51642501.81	399920011.6	141668003	1026769056	627513872.2	935315943.4	633024010.4	1005159734	149277875.3	1241245932	843946335.5	1520510607	451117892.7	582798595.8	515254873.4	722598139.8	483403919.8	968118450.2	727868042.7	1200036359	718012240.3	790332593.7	523081256.4	649498473.6	536600857.4	510922217.3	373875425.6	1236829047	754991293.3	1879149769	226207725.7	2353559667	1691814509	1078964298	893342105.2	892497865	787847769	1404355896	1177904300	253596.6026	246972.2363	164691.4028	226158.3962	91283.47176	209694397.1	219076549.8	309142744.9	296959282.9	287739769.9
gaboxadol	10784808.46	671543.9879	5028422.599	4955845.358	2713122.777	1718086.707	26301218.65	22135163.78	15886536.67	7179628.644	10877835.61	9535661.853	20728459.49	6147580.524	9298137.329	6486108.498	2414199.473	2914871.44	15344198.68	10672100.33	14841641.92	7941126.265	150713743.5	96360769.82	38609274.96	25376736.24	8469022.575	7101910.497	2991042.13	3076351.085	47414552.03	9444710.081	42394503.46	31215027.13	92353624.28	59825959.22	53911576.95	43472596.02	2370702119	1726078688	86823.14819	71213.39409	116997.768	201378.753	79963.44537	26562601.28	26869028.36	26418650.98	27239744.93	25807932.04
D-Lactose monohydrate	446008712.4	21558779.74	529381635.3	337998486.2	276674249	194209728.9	270917177.1	246038030.5	393810403.9	240245978.6	492737578.2	353726128.1	190532214.1	61456023.06	167716906.2	168088360.5	253392980.9	189494598.7	179045945.7	119268035.1	411744220.2	223357356.4	182918591.1	163467311.5	136055668.3	123986897.6	107151856.3	82281197.94	479609138.1	253202979.8	819335181.6	81041938.05	409686135.4	288487595.6	596268966.1	433278147.8	550620070.3	374259143.3	532433114	446527869.6	2233845.771	1242967.097	3861051.866	1888927.414	790926.3354	1886500104	1726800317	1101801027	970111794.1	1572662227
clomazone	32563727.91	1437217.215	40837032.93	36270835.08	16943809.6	33321996.24	1285785.45	11518209.09	144242644	62033018.76	84289000.76	106855558.1	20921642.59	9779757.173	4557852.922	14914588.01	2952386.501	15190396.86	327943994.8	269700894.4	124367421.2	92480591.82	21197869.08	13472630.29	102891866.4	97616708.85	224996545.9	190669913.7	40466176.92	28497987.01	849478180.6	137323819	1801619003	1271832225	23978051.45	22882286.59	1836849985	1452473707	29824654.34	25036295.98	416920.9105	368823.6312	224954.3694	291282.8074	313839.411	85190591.51	84959798.28	86409398.29	65982338.54	80241029.27
Cytosine	512768661	35851772.39	1006947995	910086311	7025433.468	1692968.886	553734554	400218389.1	571242341.1	321320986.9	455254013.9	303077844.2	282663088.2	118979205.8	780797213.5	484014168	928944171	859611161.2	410841754.9	354064420.3	699647782.5	305518778.8	716132335.7	515583857.5	299974627.7	340615579.1	615437833.1	495600318.7	15896754.04	8982172.342	1794097485	151995766.1	438703402.5	240593449	787257296	657597413	972226712.1	696529399.4	1352196782	1273149431	346724.6151	160149.8084	344663.0746	180233.1416	167470.3364	1012117037	852262863.4	484278418.8	482387318.9	905253130.3
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol	10251136.13	568706.0549	15071351.39	13435065.34	16049998.61	15594758.46	965061.8715	782353.9353	136950012.8	59829181.41	60645666.29	83797888.23	1531736.505	685455.9862	3768062.196	3904629.508	2384706.442	2228009.267	338581350.3	271786342.9	101987105.6	87073238.73	1318211.679	950437.6022	91317602.58	84745776.92	212288406	178950308.7	31622531.07	22660784.17	757370950.5	120475619.4	1777126178	1223642894	2996925.35	2137621.867	1838497375	1456979013	3694721.906	2811120.31	375670.4268	284122.7036	191975.645	232139.5843	252857.044	83501784.78	81815168.3	83513576.14	63602357.65	82059489.88
3-Methylcrotonylglycine	301572239.8	33520623.19	341120635.5	305473133.9	41009103.75	25553194.63	418518362.7	376617384.5	497954107	221786636.3	285034407.8	245337567.1	400459301	164389197.8	421038492.4	391336244.4	37280272	33908261.35	478469185	408380076.9	318389338.1	249038812.2	550112553.4	327583083.9	418548075.1	318347038.7	402970103.9	366044587.7	40659224.46	23373209.59	1805542957	422200969.4	79683219.01	44241655.64	1302356200	1321739094	903672807.7	774785776.5	1341378282	1054426022	645825.5665	166665.1312	353039.5219	206878.7879	262293.2479	265476504.9	286008583.7	238685019.2	237867076.6	209289857.2
N-Methylhistamine	17347105.66	5009568.866	835510339.7	7945422.615	547312601.3	336549689.6	365106629	279078157.6	361902180.9	40820385.52	418932634	280647645	281884682.7	80457069.93	135143362.8	2044605.803	35281123.4	136597590.1	236364930.9	243146795.6	579510080.9	291259001.8	371872053.4	221685273.1	434020290.7	273803873	469895144.2	273741518.8	1053269645	391716157.5	498705371.4	34464566.84	475238143.8	262669926.7	135682961.6	99122974.9	454444796.8	290807382.4	615242152.4	385196175.1	693136.0252	31263.89374	738819.6631	34982.56892	603020.9936	618143611.1	1637250408	1801378582	1282722484	1818952055
3-Aminosalicylic acid	62392383.08	15450684.22	154144260.7	151669040.2	49166659.98	39863011.05	437917371.8	176193678.1	520505559.8	337814921	72505218.96	74055332.49	209785343.2	165051357.1	529132469.4	343597605.7	47678396.6	42889735.88	241127497	150732198.5	194533215.9	80285073.87	233846948.1	136939856.7	194184212	330222987.1	601335879.6	429188117.4	47042243.4	27946473.23	263470305.2	414093998	186196267.6	143587544.2	1452067901	1111351048	1099897336	893870961.1	2190972038	1808780964	2342036.339	624667.9562	1709947.907	770202.57	966435.6395	62121068.4	35099478.42	76121964.32	103419729.9	113681830.5
Leu-Val	194905725.6	9140725.243	180389166.2	139039577.2	189846607.9	126837010.2	181608781.9	135734678.5	226897618.6	109208293.5	769703606.2	559642452.4	504842607.7	209450249.1	388566720.7	328155704	1200983265	865140364	658254599.9	1076564996	127801414.9	98630207.67	98145353.47	86989039.42	169125245.9	134351429.2	102003214.3	74737777.25	166016709.1	116166182.8	1762736195	126398442	1236137815	621111097.3	716938752.9	535124998.5	607880209	407497042.6	750530635.8	569469189.9	132588.1303	150675.5904	209775.2471	92669.39222	73208.20307	449943170.5	534683767.3	393678788.3	237434963.6	274862632.3
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol	494188988	48861910.41	696427512.6	661083738.4	1187257055	844769266.6	528537173.9	476721981.5	539354687.7	372101510.3	476921084.5	394054334.2	569298687.9	244417679.1	806493163.6	721714242.1	1612915507	1323618577	802786517.4	622648925	594145443.4	439182382.2	528412179.8	494910554.2	604134647.4	415252801.9	615338581.4	594641145.3	833708731.8	687003159.5	1413436326	373232830	1734348124	1317732351	835073396.5	772054708.8	1203695834	1121042521	950780467.6	866129320.4	275807.857	80492.2133	514536.6163	313903.1273	195865.8898	582476548.3	639048035	545958870	460880693.9	453051107.2
L-(-)-methionine	439389033.5	78836317.4	727820166.2	688413219.6	234476632.4	177631531.3	621060017.9	441772917.7	686097010	814678417.6	700835702.8	604060905.4	607070465	245518041.9	719839228.8	425293615	321690070.3	420756499.8	622301575.3	379423238.8	699680592.4	492463486.2	871513251.3	551649103.5	922662537.1	525453215.9	942765259.7	786074723.4	528860375.9	474094470.8	1353725953	306287300.2	1180288044	951825463.4	1189816688	862751390.5	1633764306	1327271681	1579709779	1402143961	386543.1499	285602.2533	503916.8557	199605.5313	129610.1312	740628509	747187256	567322368.1	602869240.3	572544804.2
.	249706989	109961912.1	22139610.75	61326308.21	232593993	318020356.2	203296540	115263930.4	127724959.8	359798613.7	42418477.84	48990024.1	88014469.72	235822617.5	194405882.8	237141207	399316636	132667561.2	73769204.45	61324568.38	389038222.2	67087960	399731775.8	82224079.84	176415440.4	74064025	124647856.7	204943725.3	892050653.7	521100266.9	34391818.61	479638752.6	50122995.94	120505204	154759217.7	44901087.23	283381190.3	28072636.45	24460792.39	7904849.331	1981498.941	1654982.853	1591020.788	1227836.539	872699.8913	226156306.8	80476483.08	185667013.6	178996516.1	209705604
1-Methylimidazoleacetic acid	174447900.3	8633219.066	182995892.2	154825113.4	184853886.8	187555757.1	566870896.4	491134814.8	149300876.6	31268708.26	139755892.8	130645668.9	233975625.2	78196818.5	335092702.3	338311082.9	224723179.5	179851112	346725090.4	277153179.2	292544955	166649033.5	538941847	420516723	203778216.4	145320555.6	315428594.4	246152676.5	391921937	374502532.3	254528673.3	30899324.61	156227108.5	118894697.1	433030741.1	346346550.5	1672386565	1295652089	268655794.6	192743859.1	1250159.724	419027.949	126530.2573	73034.72089	85076.98046	102949785.6	100700388.8	122199628.1	103711112.5	120460549.2
Methylimidazoleacetic acid	123100882.8	4750199.092	100726373.3	69976073.66	148817254.6	146534804.5	107242933.3	125137987.9	139404992.5	81101475.85	241705439.2	191690665.2	266569015.9	141697280.3	307942044.9	239923411.9	1006078213	584081819	832559256.7	666984769.2	343560470.8	180447395.8	123843699	73130029.23	148800879.2	46978601.13	121868580.2	102743970.6	273798974.3	153196798.3	888594786.4	73798996.11	1384320105	1113509719	408160209.4	239443520.1	545043344.5	460048925.8	511242067.7	343903932.3	133076.8241	63057.63606	130854.0078	383042.1283	395040.1828	298996759.5	320208820.1	190254065.8	195784536.8	223445556.3
NP-020454	257983332.4	20159441.17	452396785	422419366.1	299709182.9	244673227.1	386365338.7	336052006.3	460205167.3	190246304.8	358729353.1	306289064.2	324655611.6	170022706.5	420678572.4	472134131.5	266422222.1	221902938.1	368178348.6	270315418.1	347610823.6	207311616.3	500547568.8	319349699.3	540572719.1	344231239.6	697659755.1	566308557.2	451795875.3	273005814.2	1022795548	241733210.6	769441110.7	567384466.5	1029826827	853287744.2	826157794.7	611107917	1537986513	840236730.6	5303673.821	4633726.217	6324012.894	3136822.659	3641575.423	257179348.2	262085492	262177861.6	264004533.8	252304622
TKK	789487388.4	87757445.46	661242801.5	528238837.4	698524814.1	544362367.9	615471785.9	498637327.6	363805013.7	287566100.1	854928474.6	745772135.9	763322264.3	338676067.2	902521462	725229898.7	1369225797	1191916653	892096731.1	677511815.2	396055614.4	244315467.4	361938376.9	248205590	430201796.3	263707676.8	523537708.5	323537344.7	1371778812	1076741440	489065420.8	84111521.23	665530327.8	409852219.7	520953846.9	354376605.4	488704114.4	351647555.5	756660042.4	527333744.7	152343001.5	159748535.8	137124638.9	160630390.5	157998369.6	215813191.9	227133907	231295637.1	241133075.8	208917950.2
N-Acetylhistamine	484432707.4	22315402.55	666203966.7	653631217.7	481405373.2	548259106.9	241548349.5	522251810.5	288586018.4	181254923.2	435247701.3	472127955.5	631905520.7	186922083.6	377492841.2	241686364.7	177418968.2	273696198.9	127259258.7	432909549.9	441597192.1	302447543.4	563309599.9	420097064.9	527177628.9	251682056.7	440728044.8	699902426.5	569350068.3	970154538.8	634385902	130098413.3	1065260551	600412109.6	253548694.7	320600361.2	597771333.2	804194264.2	1662045559	1152249426	166557.3808	57205.84825	399587.2763	66189.71604	71799.86179	534682731.3	702621122	479188561	264498830.6	317701841.5
8-Azabicyclo[3.2.1]octane-1,2,7-triol	26458856.18	2744389.458	35810841.66	36754007.77	53491446.96	41668643.35	36908227.52	34549855.62	44673265.4	50813058.55	25514401.55	22695481.57	25671852.87	16261950.92	32221704.89	28723302.86	42916270.87	34839421.81	41830901.33	30272354.57	66915141.76	51155048.05	52895495.94	41812359.63	79183932.8	48914545.67	72062901.19	66094602.24	90493077.94	78576103.19	857495990.9	217217508	1265632288	1016463167	1172671669	1029547758	1150283262	1215377414	489373366.1	442722425.9	1642964.441	666606.5233	1282205.246	379518.2016	1016100.643	151493362.4	154825679.5	151511321.7	141704948	146550140.9
3-Methylsulfolene	530784540.7	20880431.67	547385143.6	336136642.7	782899752.6	421011802.3	566701290.5	367903788.4	723014476	261457979.1	547844649.2	468830460.7	461267205.7	146230573.9	405376695.2	321152553.8	886579954.3	776833223	907863271.7	641840952.9	670990316.5	410057408.3	616056819.2	333192651.8	1159410952	630912706.1	237212440.5	188103359.9	1241383399	930162953.2	543702970.5	47233179.42	298640711.2	212101806.9	964247455.3	675996378.4	583002886.4	393257677.6	680257632.1	479422967.6	778605.4273	80073.59469	145767.8999	310053.5466	452722.5091	1061475150	1012873904	939428474.5	719903923.7	1105063482
nalidixic acid	91840287.1	6269166.045	162340456.9	150038348.1	444562087.6	305568566.6	234782623.2	220518339	280266811.3	159375643.9	195591817.1	180039631.2	346133951.1	113345148.5	133229126.3	116181152.2	437614682.7	364510272	439148581.8	324417107.6	145808721.1	99748033.21	224926189.3	149840644.1	259902633.2	119454738.8	213780905.6	156059690	203572647.6	130330687.7	821311801.3	42581271.5	1158581672	821933732	693530299.4	594316098.9	1230170324	871909116.6	946380349.8	790132192.9	1955981.81	897755.688	195612.5111	242809.5124	147223.7935	134657344.1	132425100	143979797.8	112450622.4	149595981
g-Guanidinobutyrate	291412059.7	20852383.65	396248394.9	347199900.7	194756704.6	231688108.9	244990025.1	208455259.9	285647607.7	233595490.1	374270193.8	383727661.6	185098254.9	106144881.6	365567868.4	347155459.3	269831432.3	229582223.6	121550617.1	102186019.6	142603779.7	96418188.1	198495105.9	133270286.7	197429327	237422018.8	489660262.9	420755496	135667062.2	80565086.4	815532299.4	221512784.7	1050534851	777524460.9	1203405538	949053372.1	709565202.6	632942459.5	913521519.4	699055112.8	839962.2577	913937.5999	864362.6594	645216.5679	142787.4038	116099932	103500548.1	82715024.5	91944679.75	110060421.3
2H-Pyran	14137045.26	2102560.847	29630940.93	25987699.6	34018030.03	27500980.31	28125155.22	24339803.13	40438524.46	7970524.948	24395261.26	27451431.42	35808076.39	13295036.05	42719631.86	18477998.45	31436664.12	26229119.14	33505695.12	23283294.23	36104369.44	25127302.63	41734258.89	34711460.78	58471101.09	30954905.45	36816125.12	31621791.4	40516785.82	34688262.29	302288564.9	53303572.78	442174125.6	343357760.1	389162819	333352373	386622834.1	300829588.9	1155280528	782902804.1	6693533.662	1093054.239	5096935.177	325213.8961	1284643.489	49198235.78	51471830.14	53791007.94	51271455.04	49193157.41
L-(-)-Methionine	450582456.1	17502891.26	34278096.74	287685927.9	2533619.59	379071962.9	490448383	312576730.4	622524612	9962085.499	481502199.6	426278743.7	51329822.97	125951153.6	350651171.9	273737993	747269710.7	655537989.7	780468052.1	544432190.5	592177777.6	363886869.9	532801305	31357539.42	1005470505	538258070.3	203999230.6	162286432.2	1057796565	796090796.8	102499003	40206683.71	252705087.2	21408172.45	821275855	576805694.9	504653597.9	344003529.2	566584013.6	403900532.4	589493.4191	34821.01995	58032.46189	39265.71683	337457.3023	902160762.6	873795601.7	826244992.1	606586439.2	941675795.5
Diethanolamine	279943804	10569760.6	261561001.5	458138194.5	236323785.1	203037226.1	323016586.8	392014344.1	422201700.1	366711230.5	351596740.1	394249091.4	464354893.4	158873700.1	499690035	342250223.3	445412465.2	513665848.3	224065097.1	375284224.5	350306318.9	261362998.3	431160594.6	315198493.7	555206378.9	282516866.8	321457489.3	400649127.5	474603795	456928964.9	943700285.4	198226880.2	969670650.9	520184131	1056388091	745602195.5	299925726.2	738313975.6	714385697.8	709071354.1	12158838.52	23812382.76	24301431.05	34234328.13	1309832.616	203757676.1	247080370.5	330171740.3	151772603.8	243381922.8
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol	249609782.1	28273951.21	286504974	344750024.4	37943690.82	23693160.23	347841933.5	318557707.3	412194808.3	278804659.5	240633792.8	202986354.6	339082521.6	136953423.1	352419632.1	324114816.5	18386190.4	16102372.2	390890929.7	345882727.1	275505573.6	207218916.9	454395167	270481241.4	372925583.7	259226374.2	332315738.9	303718820.6	39078952.83	14959633.05	37896116.6	335765526.4	75651744.45	41238917.58	63187606.63	1049342828	757856225	94520874.16	114216634.9	1072409906	761517.09	135427.4599	211001.613	388997.1392	483661.9289	222720351.3	239797147.2	199218951.3	213281637.7	173341726.1
1721512	13141517.84	577527.3499	15997280.44	16304096.1	15250249.66	9150188.15	22485469.95	17154103.29	17298996.03	18037728.5	12690817.02	13530376.51	17416561.77	7386087.74	21133744.47	16774249.38	20125166.64	16525942.63	15721198.36	12742383.19	21744959.85	17832365.62	19521575.64	13833890.09	23636532	13860771.55	18883054.27	14718645.04	17776211.79	13362828.78	62246384.84	7755328.705	42373949.72	27744675.92	69421901.32	51609887.72	36547125.64	32862130.02	1062614714	771300540.5	1094476.037	673278.1886	838993.4762	713859.4598	939515.6565	107580427.8	110535562.9	97662756.49	76182257.73	96920958.35
L-Norleucine	230874999.3	10565230.8	149876087.6	153617845.2	181268746.2	146763645	171508082.1	121731705	127914447.1	82452544.71	359840355	241627290.1	225706433.7	78222244.45	176944080.4	168452782.8	298486079.4	180857445	232799409.1	199263875.5	311317699	126385261.2	195948205.2	89242188.17	153611762.5	97423074.45	67722788.53	54194865.52	176657296.7	368854303.2	502167543.9	62339064.2	321841003.3	303363582	255155792.4	181607777.3	308658891.8	213628907	252060679.3	147491452.1	205187.1958	503356.9745	41528.77347	100152.6717	1342517.323	853614813.2	716602862.9	409750960.3	396189577.3	393048238.6
L-Norvaline	37062394.78	5063068.937	55658377.34	46178593.61	117603328.9	90973016.78	73751500.2	60633308.35	80120218.34	46395031.42	64450674.56	61114345.74	73935476.84	39473287.9	69709132.29	46767739.72	96749303.13	82778808	45801513.42	39589054.24	51036258.17	37010983.51	93237761.69	73031184.49	126407225.6	80515466.59	70705334.13	63211722.96	96959986.36	81683241.3	376565988.9	70185481.65	607962707.9	481426665.5	499400625.6	422541545.9	433702471.6	351749217.1	338853187.5	866813246.2	3185173.018	3119992.438	2405315.526	828651.9991	910655.1478	66468163.66	68873072.38	70736239.26	68457270.48	65895656.33
Hippuric acid	136630715.7	16620752.98	304312016.3	302789088.5	206894844.1	137517516.5	5096365.444	319408719.5	502199079.9	263335139.7	193140065.8	217959652.8	204031645.7	157426510.3	440416897	89365716.52	136508832.3	129798792.4	291912074.7	187167726.9	248584635.1	158332475.6	413360593.4	268589141.2	440801829.9	255017156.7	478173106.5	413871265	231639132.4	184324510.8	687790835.3	152812048.2	468611056.2	357601608.9	84551534.25	14694468.33	19242886.14	24669132.56	30756329.71	1066008113	656681.677	34336.43454	644910.0317	44666.6657	193966.9192	165249896	127579512.6	166686458.8	179570639.4	215491389.5
1774244	144853726.4	8273557.068	144225045.8	119346114.5	233139326.2	192567215.6	161022148.6	138392789.9	172677063.8	34574714.07	76645237.51	70790388.44	174573886	78329547.19	165013738.2	148111340	495911093.3	419275842.8	300522205.8	252947947.6	166258946.9	131748451.5	132258238.8	84985080.22	81248731.7	86584837.8	237089914.9	225063574.6	210726156.5	97106025.72	448116434.1	101759450.1	784541840.8	619388194.9	247208041.3	318188005.1	545623764.1	785492531.7	342767578	473859774	281628.9012	89326.18816	95537.2537	45549.77105	49429.26682	223927721.3	220783280	183370598.8	175385233.7	201962056.2
apronalide	13555448.03	36757722.08	6896082.938	53256137.11	2270600.597	2046912.284	16859669.29	7847403.19	8351210.306	151288459.3	4132946.582	2047313.976	3218226.116	1074885.528	720115333.6	13527782	308334356	23097290.34	6499747.945	14554173.96	569301.2585	6887979.879	771316483.1	3977503.209	3175209.139	1791947.411	659301361.3	3651657.939	6613447.566	1827506.338	84742425.44	4556221.892	5140553.75	42899619.51	98811122.13	160607232.2	131714542.1	13830108.24	8650506.69	45299000.05	339988.8879	174740.3552	57443.88873	67025.32199	54739.58821	1642571.768	6993336.604	6001776.54	1126481.878	1642571.768
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid	56443921.16	4878861.702	120844468.1	66917972.57	138882512.9	103290712.4	45505064.51	45455746.81	86131965.73	64907548.08	88762797.8	76969081.09	77705965.59	28981589.03	109113085.6	77752236.21	262011271.7	197323612	190557024.7	142214893.1	107834973.7	62538036.43	44979240.7	46996245.82	87351165.74	50513187.71	95468275.47	35638171	208696616	141993588.1	236830048.9	35145905.94	709076064.3	631051853.8	140001232.2	111612659.2	340271946.2	264471211.6	286760171.8	313690516	99150.45967	66962.37333	104610.5334	74935.28699	79197.75369	124847034.6	153713812.5	257616986.5	223332546.5	170190815.8
3-Buten-1-amine	127436485.7	5608580.365	428392575.9	404538552.8	159712412.3	103397451	140540317.9	128589845.7	359453406	50053459.85	213866730.3	191235612.4	157572718.2	44925455.36	449983403.4	364142076.4	126436054.8	102548856.1	237293688.7	162988925.6	160514038.2	125625002.6	254312970.9	151787551.5	370743485.2	220253599.6	466967022.2	374202195.8	159726630.7	106534189.2	345595677.8	42506177.28	515596451.3	368168344.7	737463401.2	635410810.7	501421174.4	399841113	560983612.1	435570441.1	65509.38897	51015.86291	207005.5313	92759.33507	2701176.748	192817654.2	185429502.9	166290421.6	150294087.4	187181462.7
Nicotinuric acid	208235220.9	13289015.63	241136701.6	214368638.5	222705474.7	156047794.4	141509463.6	136264031.5	142871355.3	88301879.69	287953492.3	250199035.4	267133375.7	91366984.21	211226987.4	126448026.6	170228459.5	155017180.2	145923715.3	99772859.75	232114208.4	139270100.1	230464497.4	142279603	163746424	99344092.11	163689354.4	107842831.6	90913366.48	55975448.73	771816895.9	113077765.3	452722765	328315849.9	663091373.7	328499886.9	246579360.5	288016809.9	277158435.1	266809767	183075.317	1052360.866	162762.5012	108670.1636	131113.907	134032568.7	135749349.1	108864786.7	85242769.65	60860071.03
2908	87623101.1	6441547.712	52287692.45	44955053.83	53692406.14	42963832.23	46621556.43	37558014.18	61936309.27	20522354.45	28244539.07	40645529.26	48711535.76	20171234.45	33902664.98	51060199.32	29167506.68	29961554	62286545.56	77094268.9	52050570.67	54821373.79	78046928.07	40494790.32	42022592.46	55803419.14	129821843.9	125901508.5	90469481.37	51999540.23	57044766.68	8807361.885	555465950.9	503034298.6	39121519.33	47744862.04	246157868.5	190384454.6	788146436.4	633785256.7	1318902.179	46089.42734	1395796.893	48733.29974	55619.7054	77955546.57	76551473.8	76198877.2	67903923.16	80237698.61
Urocanic acid	297137115.2	49980371.62	280375420.5	275589370.3	322550763	273423875.3	412936539.7	375500137.5	547247320.7	12488109.46	558006743.4	491497440.9	542885493.3	212258735	329859515.8	196642054.3	195925717.2	190424111.3	314244735	250424086.4	424505692	264631543.6	473764319.6	346410431.9	517202964.6	277542573.3	288713989.1	212722191.3	343711865.4	353004861.5	641845657.6	101836873.1	521279811.7	378603997.4	580147041.8	460586588.6	407637530.2	299016348.1	641091120.7	494804465.3	760131.5464	735328.4777	690793.7329	622475.7633	391579.1084	221384920.3	245139907.8	244103092.9	203187047	200162286.4
5-Methoxyindole	23184403.24	4488051.484	23887390.11	21338180.32	17234620.98	13809951.33	57762183.77	50138922	24295047.22	17966549.6	18012703.57	16832450.5	31467942.1	13209719.39	17091300.62	14312063.17	11608611.35	9285031.334	27372960.86	23404610.18	23550090.8	18691879.49	33650659.48	27965271.22	23305295.17	20482045.66	21815345.31	12002483.45	23768903.18	20201788.41	47171426.01	11892209.97	61008355.6	44057891.94	106640782.2	67483474.78	78205191.36	68260630.77	706573749	653806278.7	770932.3468	581447.7688	886342.8879	973585.5426	760403.9999	28284137.54	29336005.62	27589493.4	27729208.63	25862876.65
Adenosine	6693696.925	339628.3489	7755099.728	7698384.139	3877851.551	2108786.492	10834323.42	10143475.15	8659344.165	5875620.601	14054566.01	12806642.38	25040531.69	7762758.322	7205044.721	5862315.189	4890206.754	5083765.369	8229042.664	6294667.91	4169593.542	2925039.188	23765320.59	18290519.49	5045824.039	3453645.285	11004550.61	8997171.786	4341255.071	2886022.088	634628293.7	90459523.39	328298175.4	222475932.7	82494395.23	65488336.02	183058104.9	135127640.5	122698754.8	99735679.22	294470.7462	336043.2486	300246.4089	264351.0939	46237.76492	208474628.1	226294308.6	218668377.1	164618869.8	183954979.5
4-Acetamidobutanoic acid	110386886.6	8425851.381	208987916.6	192561842.2	234584372.9	189767573.7	180341333.5	181646347.7	201787016.8	91072289.01	148636138.2	136775386.4	206829445.1	93020007.93	234151095.4	220837289.9	315984133	269384344.6	140429706.6	117844682.2	156788779.2	112895864.1	243186057.2	169263547.4	220132255	161115040.1	239669410.6	204374605.1	211236152.9	150522095.4	485278687.4	139422568.5	541531413	396981895.4	572107317.5	554901137.5	516946673.5	433008695.3	731732140.8	615726166.5	871097.0035	163065.5849	201637.287	575637.4341	535597.6937	142168099.6	151477164.5	126711223	100574938.3	122590955.3
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one	62765171.37	8884676.341	72408251.5	74595952.1	108125608.2	80926190.85	44602419.4	41526669.16	170045293	120668873.9	539411842.6	441650150	83651612.17	28215135.92	348056646.9	259704721.1	81975195.91	63197779.89	227185831.3	165421807.2	88952982.23	56546878.78	52004738.86	35969196.97	46225263.75	29717732	102913715.7	74377224.01	54978606.08	32060781.25	76730974.24	13042757	193637059.3	122482927.9	167331288.7	123513309.7	624440118.6	500075421.5	94825399.35	74808156.24	18571060.93	18722926.58	17882890.6	20213352.85	20524725.59	85157403.31	86303713.4	91316140.3	92184913.63	88708912.38
Creatine	17842378.18	837823.3802	22902643.31	17904765.74	34527357.97	16466538.95	18201689.89	16475291.79	27644087.39	15511952.76	50271753.26	48580917.34	64244233.39	13650543.9	44295525.36	38721438.65	145256038.7	116288120.4	188839608.2	127371301.4	41035735.09	13180114.31	11859916.39	8061899.349	16099059.16	6962516.036	13467244.3	13168511.32	35324507.1	18552558.22	201166615.1	11651181.83	153219019.1	58226604.82	65658688.6	52282013.34	123363675.7	83980684.19	93621780.37	58051266.21	280985.9791	2641114.567	3349454.723	3583184.887	569737.4969	451200821.7	531796611.2	475840575.8	367593172.2	384518883.2
7-Octene-3,5-diyn-1-ol	58315740.49	12953989.18	66494944.66	46332143.96	56689999.17	36911687.97	107691286.6	93568029.86	106623310.7	40606894.15	73696998.05	45321672.77	105517064.8	57769924.01	81248953.55	80047545.82	85518716.21	63238407.68	79597170	82676921.56	66475426.87	31730873.22	133618893.2	79261714.11	53410514.67	90967374.29	139333796	126550812.6	61189364.05	26069563.2	199616735.5	40246995.63	266135257.4	160420128.5	386079381.1	339972060	392989200.9	291252263.7	584190291.2	377491994.7	31217538.3	36017315.93	30884953.22	36406560.55	229245.0523	77331535.72	64188523.04	44694538.87	53503373.32	69396411.59
N-Acetyltyramine	17251781.63	7178206.705	9407470.01	8685995.831	58071206.96	34933797.15	43181584.59	73032293.07	11685493.81	59999341.2	39924907.94	36744856.97	15401773.63	6312378.241	54722100.1	39119974.12	49340830.77	46954773.67	18253731.96	16492454.67	14929532.09	12123316.39	21237247.57	17917089.92	9871000.655	10396889.42	49987428.12	43570248.06	14986727.22	38361175.62	12945935.05	20211226.05	31769076.16	25203173.99	68975640.99	47926918.46	34664489.6	29751927.33	643277689.8	598980839.8	12190296.34	10003183.02	11960608.68	11799245.5	602440.3977	21884303.7	21302831.04	19346282.67	44392033.3	18637102.76
Taurine	68676670.88	10003777.4	26706435.55	35905315.88	35176137.23	37143012.93	57649647.3	44181652.93	64986633.48	39062437.03	58259831.35	61769073.23	31288083.12	24512156.49	26612616.78	28006457.39	39241664.01	37923376.5	41460594.06	37314571.19	41381217.17	39603351.08	31856332.32	26133261.97	23444677.18	32678599.93	35158422.23	32142899.13	21568868.28	54697453.15	578514027.9	91118882.86	378252796.6	262889800.3	243426832	250283410.8	150652345.8	139219868.4	243094685.3	216930018	365352.0771	4018472.858	1284395.539	3736031.653	572254.2455	508211805.6	555078749	518265695.6	531994341.5	420881163.8
Vitamin C	150422094.6	9188497.504	162520770.2	120630265.5	172680406.4	198759287	187918592.3	245344796.2	235544413.5	207864524.8	252271374.3	129267026.8	236379171.5	109113594.7	160576957.5	200712030.6	161415891.4	144357726.1	227351402.4	98657238.51	150248975.3	138581233.5	170169369.6	166304119.2	116844145.7	151886651	137881044.8	162659114.5	254347466	238109430	476473527.2	99588856.21	553932100.9	399072195.9	307586688.8	348345029.7	216112566.7	270689967.1	386952765.4	411720546.6	242586.4965	130244.7249	239591.0794	202047.4541	206138.6707	127218554.3	133774833.1	126031537	113259379.2	117116558.6
thr-pro	22644189.65	547331.8949	62097697.58	76913883	100450399.9	53759962.35	67277908.87	64749689.09	41688413.78	5887889.046	59769244.07	45567841.43	182954106.6	77272775.22	320635240.6	271478894.1	151438560.9	150988899.7	102870859.3	85557447.57	79850627.56	69813970.12	174277579.5	107615849.4	55784125.79	53750191.36	103658364.2	85736151.06	70667250.91	27402790.44	183598360.6	45481178.82	548896532.4	354770440.3	108382496.9	91714229.44	232529289.1	186642441.7	500608967.9	408162718.1	234016.3956	271914.9531	228156.666	208347.8778	187834.8722	58640027.59	62050155.89	73583176.72	59810924.73	68525574.7
L-(-)-Threonine	54944925.99	4794915.701	191102624.7	159170361.1	76472263.63	38599196.83	122048564.9	78585352.05	198026938	92916080.24	82274227.7	84345132.47	87876032	37603802.85	401996537.7	284000974.9	152797192.2	141912015.2	138282135.2	130979016.8	80918694.75	46819961.86	81411563.69	42649632.99	181140155.6	74966641.96	241640248	190023586.4	112585333.2	57586610.86	411501379.5	57236085.97	132266143.9	90198359.96	337465974.7	241444574.5	601567440	491031744.3	342814808.1	297804973.1	97132.24085	54755.19423	758980.6814	240284.8766	290600.8767	102426614.1	100399448	102665612.4	92421229.74	109063250.2
Proline	19627057.89	728325.1981	44612735.87	28015591.4	36582002.01	23084621.37	26340978.91	18275745.36	39980638.63	12251692.69	32187253.95	29030522.93	25308537.08	7912270.87	30668814.47	19208807.13	23801603.62	20591739.28	23652870.18	23134057.56	38846082.6	19548743.63	60980501.57	34300354.96	40973258.79	27241186.56	43610244.22	29261100.26	24231968.8	12038509.75	107236239	10927358.16	100192460.7	68039029.88	29131505.2	66261697.94	103467894.7	76525103.97	464005929.5	415762456.2	531186.4447	296401.6302	445548.9192	339911.0525	398346.0984	50875436.88	58591311.44	58896056.88	49605154.27	42510776.08
N,N-Diisopropylethylamine (DIPEA)	176252673.2	19394566.72	265150858.1	250290740.5	205631296	185062555.7	232668650.4	246431696.3	242097181	135344028.3	346708631.2	329349261.6	243063250.1	100733318.8	299863955.7	296437854.3	326994870.3	232360188.3	524006124.6	511040182.9	221723159.1	185903494.2	171361063.5	167257198.6	116805268.3	155055447.1	155206116.4	141158806.8	234090021.6	182965822.3	169614493.5	50397176.68	369297231.8	335422575.5	278148273.1	233397771.7	167174268.1	152229775.8	140850125.4	111166100.3	44181396.38	55035554.39	40248749.88	65838798.06	63309350.14	18075535.95	27829130.27	33568413.73	9814147.298	16003273.83
Caffeine	286627457.5	61479825.91	272315794.6	244282209.6	360346709.5	256869939	455282748	388375396.9	376137742.7	282758162.3	325314926.1	288882637.6	453317923.3	165538919.1	356668090.7	304250080	340368311.5	325605099.6	351766999.9	295162842.7	367151843.5	251318088.6	310479302.9	220502893.5	241239967.2	220334225.2	333101179.8	237007233.6	456835872.2	377084306.1	289668084.9	87664531.78	293517503	214236603.9	250334406.4	165860754.4	205985414.4	182403279.8	305625823	240512790.6	1069544.658	353787.2141	641277.9529	415312.888	136085.4204	174677814.5	173263140.6	153521672.5	165836760.8	158726644.9
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide	598018.3336	59760.61348	450695.8156	182300.0931	212652.0628	146385.572	142956.1853	121305.6888	507002.1996	154358.45	643935.6438	187348.1587	221706.0793	86526.78653	224128.1598	170609.5667	177346.8514	143340.8888	115062.5087	138560.8506	755604.9725	331366.2313	332100.5985	157609.0434	362088.4075	154895.487	474260.0953	172305.9242	788708.6872	81418.12966	5226581.15	255082.8081	1411553.766	818097.2733	1756052.988	2187633.945	1362545.472	1023318.733	1690772.724	867007.7045	69404.53054	126323.2613	52942.8246	76897.52017	57576.82145	293605780.5	362649057	366714267.5	368262086.6	231712222.3
5-Methylcytosine	144050514.8	8499533.397	120332520.4	148711364	1279848.159	1031018.769	161761722.4	123713735.5	205560697.9	112727326.3	68639778.57	73997336.56	75819613.92	57986529.05	112566608	117457135.9	262702003	212697590.1	151524192.2	136933937.4	148349992.3	71530101.72	164274116.3	77065980.71	110955910.3	183126773.1	219053184.4	220832699.3	22849274.69	7501209.046	295642967.6	40762881.71	319031794.2	236454215.5	221474511.7	268247822.2	393892155.3	368765946.9	529304817.4	347624124.9	147439.9096	44982.39082	169422.4215	48854.44488	55178.54491	292972694.1	297451384.3	207520767.7	180008636.8	237954912.9
L-Phenylalanine	200428440.1	952483.0872	129287169.6	139806224.2	194865163.2	163965035.4	234651347.9	226376711.4	210484574.9	108665927.3	176690340	169101631.6	254696252.8	74623269.96	210483226.2	182355447	281974831.1	212789605.3	268341963.6	191176946	296996665.2	121478591.9	173889147.2	99035865.93	60519793.38	82455002.34	106203115.8	87495376.09	353718321.2	28476297.92	318512646.6	23280696.57	420389146	140217255.7	320637722.7	219147301.6	413197669.9	261233348.9	403540429.1	267154579.4	130337.8701	44434.52351	340956.245	125516.0764	386715.7158	358973862.1	278415418.9	171953352.5	155886449.7	379349084.4
valganciclovir	133275740	8036951.396	156758939.2	144966763	1436193.792	1158495.538	192498036.5	155602590	243392117.2	105318190.2	74683689.07	93531004.02	131652475.7	64731180.78	133853863.6	143411940.5	306886764.1	265899454.5	197858633.7	158668294.3	138937718.3	103102276.2	175696957.3	108290961.6	99253360.27	215691699.4	263879785.4	289330250.4	23811999.74	10590040.53	277622903.1	58730157.55	344346165.4	179374360.8	271709695.2	298496630.8	424938132.8	397172651	546719776.1	441657521.5	89721.76663	49069.27786	123153.1677	54475.84718	93718.73338	282475966.5	259074550.6	231182179.8	171349569.6	305301568.5
delta-guanidinovaleric acid	43669511.58	171424.8303	109368498.4	83371129.37	98131160.75	48207046.45	74606131.45	49568182.61	107941090.6	38165357.76	107880090.2	95649607.04	163865184.3	38942524.94	86972601.15	74027787.89	81992868.14	58212887.89	91861228.27	77586322.06	99150357.35	59267373.8	123229933.9	67836553.66	140652673.7	48861020.8	99796937.03	71048981.25	76936774.29	30056549.85	364005885.3	54593827.62	444025979.2	250094225	135277863.1	85187174.4	236639942.3	158495714.2	214313678	161985211.3	272082.0937	207891.7056	249383.2082	72131.22334	73115.30152	81381248.71	98049172.93	98813204.44	64776204.96	64106778.92
d-Valerolactam	9134391.495	1987666.125	21885836.32	19047981.04	25841632.04	22074681.7	20634365.71	13072258.61	20569348.54	3349012.879	16228458.41	15788095.68	20810368.02	8047716.696	25840711.26	13125730.87	25216964.83	20650725.19	17216799.82	17247178.64	24154524.08	19020482.61	31191806.4	24161197.25	49457198.78	22995439.93	26745765.47	23187898.05	32549327.38	28655434.26	289944858.1	49645975.79	425794971.2	332397367	371606791.9	318146668.3	358133721.2	291586975.5	221282150.5	179688940.7	119519.8311	704841.6494	767286.7401	739966.4912	761641.8088	46722006.57	49147559.39	52735808.94	49796916.73	47788712.72
Triisopropanolamine	35190702.92	2824580.376	50131400.29	50425669.58	73588861.28	43730435.58	49327559.89	41583678.16	101366475.1	42712766.18	45621004.74	38421041.88	37957842.9	28534145.56	40341293.36	58693016.3	77122744.04	58542852.29	74818330.04	58488009.48	64010994.99	29763636.32	44725531.75	54531454.82	31097246.67	81561490.27	117966356.5	112593374.7	68314590.69	34956191.08	166514144.3	42098662.78	144606117.4	85670710.34	352277479.3	417343824.7	231257001.8	266864052.3	184966984.8	139165850.5	16937898.88	24191879.87	16347137.99	18892612.75	796513.1533	71657617.44	71729006.9	71860355.04	34604445.62	69361785.38
4-Pyridoxic acid	100591812.9	17944777.57	194248776	161820130.1	42128640.45	27098911.29	179342001.4	148104665.8	174045426.6	130112569.2	166568707	114679346.2	219284284.9	47690433.45	222058828.2	126034742.2	9634170.256	21658690.48	166054216.6	111848327.6	188558580.1	78090508.64	295526834.8	185361013.4	314153027.3	143963399.4	157490112.8	130683367.2	32826819.22	27877762.46	351480026.2	100532831.2	121315383.9	61589457.02	203273610.4	324923098.1	390169480.1	283681829.4	383172804.1	420138518.7	137273.1855	132362.9615	121671.8752	112005.0452	95778.74603	74307157.35	73296428.11	86490379.66	110389212.1	87254821.86
1-Methylguanine	2705817.329	961360.4401	8094443.385	107365721.4	29497403.7	16526477.41	28624941.39	23079349.95	38117539.38	658540322.4	8649599.432	9869383.882	5538596.439	6652375.993	13706490.67	23392631.28	15977641.21	15690782.19	46790378.07	47427698.43	9119549.356	377433.9172	1784974.007	12666577.62	10524815.48	12388657.18	23082540.43	22206031.14	12933131	18849114.61	3058546.373	4287196.275	29036835.7	21899535.93	29808766.06	19468100.34	47857300.94	28836678.67	36508538.01	27821142.69	103036.3978	40038.98604	358015.6705	49063.51487	520039.8204	11491695.76	41046378.79	10912492.89	11491695.76	15991987.11
1228222	47511781.73	1238755.356	94034167.43	91366211.15	75062604.5	45143414.78	67801190.84	55691819.94	55279733.8	8128217.616	94127855.88	91986362.55	139702819.7	49883879.08	75358124.35	50075320.09	73626878.83	54921661.75	63647139.28	45305498.37	57133868.67	25365100.88	57459813.68	59374454.06	81920891.15	51205060.7	67880676.87	58382624.76	54018116.84	33988553.18	391068094	16974139.87	230362286.3	113862319.5	205604308.4	181729864.6	234621254.3	195664527.3	236856867.6	161938939.2	52692.20453	47712.67487	84020.28888	48098.61717	59986.12589	58073094.11	55921746.76	30905786.23	32295084.01	36296033.58
1,2,4-Butanetriol	116960117	28342329.83	164993163.5	141916282	75848013.9	65074525.55	87195314.04	81973269.57	132737309.3	84532253.77	67695513.11	58157103	76960968.7	39019045.26	82957787.23	69353189.54	62332158.93	57317106.34	57651270.33	47716719.42	93366544.2	63025720.55	222879048.5	166055844.3	189646744.2	145034991.5	393478543.5	265599657.9	83382244.08	91700443.16	180549851.2	38985279.81	126240703.1	97272000.14	268741098.3	182275177	184640333	153626796.4	209886519.3	179164843.3	23714989.91	25079199.85	22050967.54	24009519.8	25942096.63	29524852.91	29508666.71	26991223.73	27594459.59	26927949.92
3-Ureidopropionic acid	69461957.62	3621604.232	62225428.37	67226318.52	36708810.53	31484181.63	65092189.13	57795048.76	105712906.3	24598477.43	96003076.43	98242990.12	109411118.4	29590422.65	53554317.29	61316862.78	76734742.81	66841647.65	81478800.62	62606660.09	37340882.27	47567295.98	56466736.81	38877523.81	50842504.74	56732322.27	81070669.65	78402875.74	51305432.41	35981306.97	298072384.7	23279629.93	114873435.2	70047188.02	382987129.3	354961766.9	306005838.2	251927942.6	365247546.4	245222880.3	206013.5822	107406.7239	246906.4735	132487.5732	168561.0688	60550765.79	64930778.36	39627622.23	27707754.21	51957741.27
N-Acetyl-a-D-glucosamine	111238242.1	1078408.144	93289228.14	131524322.9	23184887.05	16004600.84	52058424.64	49975264.87	96555962.03	42512327.1	101224667.5	93592543.73	55220152.88	16150437.62	60233095.42	47730364.61	77272322.76	64893225.78	83210334.65	74112060.4	67214920.38	39901197.04	43895306.57	30694024.23	75400851.11	54217274.26	65718551.04	76140154.8	156895006.8	10270398.11	297816656.7	50141072.86	181425647.7	156735391.3	147757927.9	100022306.9	281761614.2	174436543.8	199061282.3	105569272.6	242365.8702	104292.1212	204746.1584	148066.0527	171711.5398	237046631.1	181968655.5	145406903.7	130416164.6	277367326.1
L(-)-Pipecolinic acid	42450272.17	3537902.88	49357837.27	44879405.2	54716828.89	43303455	45131343.77	40258349.68	50128658.87	8012367.599	61521056.8	58039716.77	64422999.31	23107720.58	49116251.47	36311903.76	124721532.8	95745062.83	204742887	132620733.8	38602782.98	26391310.85	38256335.73	25068627.99	34986600.49	26841534.13	44430104.5	36666677.26	92591316.63	75259590.96	331050460.8	34049770.06	322568693.5	215498691.5	83809868	65588929.58	171315015.1	120100904	155151977.9	136898636.2	653600.3561	399976.4374	759734.6578	43582.60618	499000.4052	129676588.7	135693102.8	188240395.2	161026847.6	169250488.9
5-Methyl-2-octyl-3(2H)-furanone	51861201.14	7791257.644	71727946.32	57864376.55	80651655.82	66378967.5	44970477.42	44029982.18	118962955	83800451.92	286517296.3	249488558.4	64186958.14	31204196.3	237202552.2	173056827.2	75302884.98	62988329.61	164192562.3	127204435.1	68119249.42	43205450.68	45155612.56	33413474.73	44647768.2	28378036.88	77003844.7	53024326.89	41733178.13	35050054.61	56750385.39	11504382.71	126328706.1	72070083.73	140596598.4	108023596.8	354608012	265613694.6	63013236.27	51342332.89	27789445.51	24783387.12	26423962.68	26607288.95	26215477.17	65802609.65	65095347.14	64721743.85	66075030.76	66122103.8
PEG n5	66163133.97	6030155.827	91658904.24	96549616.29	69898712.75	62376044.29	43407273.73	55312512.16	69699404.28	35722034.98	65493800.02	91077989.57	71325029.13	24715950.76	63399014.6	47924176.26	55757673.02	52489225.65	53829690.35	58392294.69	78570190.11	64214141.59	75425005.71	55999402.48	90840687.28	67961122.65	81819979.93	78237632.46	43907836.89	45324385.57	150557838.2	17742609.47	181846035.4	124730335.1	99079406.26	94166730.72	337021807.4	282598567.1	26038059.84	118130960.7	33256208.72	41490983.1	34422448.56	38636848.7	33764817.4	49271249.79	49684958.44	51140466.44	51573908.24	50757061.19
PEG n6	37530428.69	2870681.667	53863641.19	59962505.39	48645344.07	38261327.99	38350558.76	48661681.98	40123102.38	23644010.55	51199708.19	51326084.33	47412774.49	17839806.95	54327057.71	42183698.7	30203722.44	34753229.5	32104330.47	26864445.82	56232398.25	41191074.26	60030313.46	38990086.95	60664854.02	39560218.06	83139177.28	68740475.56	29421641.87	25725832.63	113009448.2	10880709.85	125839558.2	87870001.79	95360683.36	78570833.49	331830442.7	204503286.9	170852834.4	138118636.9	19333419.38	21389257.94	19760134.47	20436079.26	16224983.46	37350439.6	38350664.9	36904789.68	34197495.36	34635940.94
PEG-4	151373899.2	15934728.26	209354601	200335009.2	141799099.7	136900493.7	106408347.5	111391065.4	126199099.4	67848290	155751089.7	178782330.1	149633670.3	60198151.72	118469862.3	95899627.7	111397147.7	95091013.5	137097844	137227704.7	182679787.9	146583771	136876476.4	109050678	184087668.1	141171046.8	114447948.1	97358824.32	105669914.1	101500289.9	288647503.1	44186344.86	250553438.7	204609264.6	129280089.1	126059546.1	314897765.6	264958263.9	125886218.5	122022171.4	85334388.51	112763387	94790246.41	106206413	7765008.883	92269860.7	89910523.27	91724776.35	98826835.16	98705006.38
PEG n7	30656381.7	1405890.318	53858969.29	47695208.78	39224682.9	25541326.12	32813105.86	31436896.32	40115475.95	27168218.74	42596640.46	31929050.21	40885466.05	12191811.85	37360743.21	29528997.26	25247928.99	22947531.73	30704340.03	25721135.62	49942549.91	29103437.02	54567014.14	34717318.51	60433550.3	35581765.33	131495431.9	95260315.74	22138338.36	17913496.11	126658992.6	10575538.79	137915797.4	83562113.77	121256767.7	95358753.1	328439771.7	246749730.2	237012157.7	183433461.6	10792430.85	13206443.13	12113591.48	15516709.63	10101621.35	38637496.86	38131878.58	35937248.44	22602304.75	36569933.98
Cyprodenate	41140880.45	5873808.356	59482392.02	46526322.95	65527929.77	54038847.07	37419234.43	36662039.08	107416501.4	74236727.2	257970319.8	226412632.2	49363266.4	24744292.1	216522005.4	154156654.8	60403099.03	50151514.88	150150890.9	116458419.9	54077848.49	32433394.18	29991649.53	22264105.97	30649141.49	18615111.93	62595316.19	43577091.66	34813869.37	29326068.52	45016296.19	9441164.132	108577193	60201247.2	122605022.2	93743654.15	323673229.8	240556640.5	54221161.48	45194186.97	15954685.2	15307991.43	16267161.59	16416698.89	15880761.86	52781481.59	51583585.64	51249352.84	51682378.99	53652360.77
Allantoin	48023540.14	10378104.79	84976774.04	80460024.83	53514053.83	40368552.56	91388831.76	80381108.56	127899265.9	24041011.61	37551439.89	33880801.26	43573986.2	28830481.62	78744694.62	106153437.1	114356153.2	84723877.97	143977747.8	112673536.4	63679450.56	35866267.45	63013702.81	46207121.53	68140122.95	57598520.01	134370398.5	102539775.7	121735732.9	78442490.95	214485122.7	45756012.65	210319727.2	119363833.2	180139681.8	153181105.2	366745942.2	288714577.7	399805321.5	307166437.3	550634.2461	95468.2102	427845.3654	180751.5791	149482.0381	103545027.7	67529991.5	66966549.05	78566375.98	135270530
Nicotinamide	81297507.83	5217080.551	178439154.4	157635847	123583936	96179502.35	171679889.1	143902955.6	231799123.6	107483305.4	155826217	149774631.4	181959802.1	63179994	155838219.8	105196418.4	64423736.05	60331427.19	71121440.23	55628178.99	120047756.7	90387853.15	157692447.1	130762247.8	251312712.2	167285642.7	253629715.3	173483946.6	120281760.2	71679959.46	229733517	47806946.5	179940209.5	144399202.9	234110483.7	181279481.3	173044672.2	137670718	356575474.5	334712186.5	1215673.662	1141969.01	1552428.598	1666521.187	277731.8734	174838615.8	171808759.8	152684820.1	155658003.6	163958698.5
PEG n8	27704481.07	1363971.363	49038156.19	44180166.55	32029711.36	21626509.04	32565194.83	27488630.98	35816364.24	16439587.42	35676389.58	31661502.29	38677156.87	10139401.31	34924654.5	24653487.02	22395564.23	18691455.38	33141484.29	22387704.32	45662272.28	26558392.64	52398899.04	32498468.47	46331328.48	31365319.9	117651567.2	94509099.26	18898967.44	14721631.07	142106753.5	11376860.53	130545201.3	81177813.66	140506127.1	98791456.75	316767700.7	237441226.3	296369601.8	215525853	8091929.268	9401393.302	9304448.811	8377807.128	8197352.486	35605405.59	34590507.5	32229682.07	32066878.58	34327831.41
dacisteine	9963933.373	381745.4461	14366510.55	12381454.84	11631432.87	8339203.717	29157347.79	26400715.16	10818962.27	7381527.786	8912994.587	8448404.863	39825215.1	16225371.8	11860180.12	9294607.487	10781861.09	9921407.641	12947537.25	11357632.93	10534574.48	7033060.237	30703916.78	20868136.06	23013371.23	15053347.3	26203403.24	18222762.22	14489142.08	9828234.879	143615074.8	23722215.89	186270640.4	117009911.9	102599068	81827464.22	231919597.2	180788779.9	334505225.5	258817764.6	743364.7656	580206.9577	672583.8095	551384.1775	468340.1404	21402907.81	21573821.46	18947595.56	17876954.8	19173672.58
Kanosamine	781176.0585	167699.2652	8031340.485	1149537.812	1873621.749	1253645.122	13404058.64	2963966.116	3687680.789	861518.3228	2314060.819	1886962.412	8591778.596	40276489.09	76991894.26	6207374.218	17089006.23	59367025.02	63185080.6	54702291.07	49956651.88	3782715.298	46752848.19	2116557.962	3773169.009	3272990.015	7500559.242	32747690.7	5104781.817	2307749.135	21338380.03	627475.0979	9532815.296	4873824.953	53094195.02	7125140.326	88873838.38	69866667.46	87886271.69	68300335.64	414507.0124	122920.415	402941.9938	163644.2009	230371.9481	225717094.9	194169062.9	222932471.2	214389774.1	269753263.9
Bethanidine	5486304.455	219215.2154	43829168.48	36227105.56	14837900.27	10665936.87	112287777.7	91405498.85	1693826.043	674122.4425	6703489.11	5620101.733	34929302.43	9766902.574	16196188.2	11058232.31	39940242.59	33207915.41	29675593.91	22881681.06	21692269.5	15864113.76	58890078.85	38582958.29	4153656.479	4860747.452	301705669	213185156.7	5202762.826	3971228.041	45894692.16	6045670.534	28484767.88	19067093.02	8718695.713	9111244.285	163658756.8	131740772.9	201751441.5	163744897.3	45358.23253	98035.81258	219286.172	38987.66521	214545.4001	23712903.16	25028175.32	20890199.86	18704824.13	18436050.38
Atraton	143429014.2	15102439.22	183403900.2	189469753.6	137670251.6	132113823.8	101102536.2	102432869.3	120531251.4	64332422.32	152654842.6	177652619.1	140636928.2	55337819.17	110269042.7	88813670.8	108501663.7	90573045.21	129577578.6	129079753.5	171889527.6	137371869.6	126638160	100888055.7	171763255	129360660.9	100949460.7	91077531.59	100160792	95634910.46	257784459.5	39880057.56	224450757.4	186319258.4	112668563.8	111609982	283358476.1	236803178	108597966.7	103974446.8	79420571.82	106731340.9	89901048.91	101056185	16040599.43	88576090.43	87109658.49	89634807.54	96643046.34	95125302.53
Pyridoxine	50881597.83	11788889.75	84720504.37	67840053.39	13252825.92	44620103.58	91975200.21	78425723.7	119030100.3	59873342.01	51569321.38	56330453.8	60652515.54	24894371.88	61985412.19	40536720.67	42295257.67	29746719.52	25540036.9	21369824.96	70849460.17	43871833.02	88187166.21	61992388.74	113551271.3	76484068.88	41491974.12	30186627.47	70970837	29172886.51	80062099.63	12254422.35	41961647.85	29982340.88	313431044.2	296868455.1	144570895.9	85082398.19	97932748.03	77798932.84	1433390.481	181532.555	527902.3515	282188.8342	344110.8251	80313704.87	87310147.44	46423863.74	41588848.4	50984235.18
2-Acetylcyclohexanone	104531520.9	17755356.91	115320325.4	105396871.2	142710494.7	120957090.8	88489727.01	71758130.66	105285816.4	93994730.35	99957873.53	97675944.67	124882685	62607299.32	136032921.1	100566102.7	137932560	118295594.2	86417482.49	80902462.93	149073775.8	98962962.2	292261105.6	217429344.5	154697109.9	108617881.2	142005451.2	99281421.45	75293272.36	66772756.33	113962060.5	34599919.81	139995955.6	92681132.76	99445746.68	127384693.5	100758004.5	140066804	143193757	114041542.1	92379968.83	81348048.39	82819009.27	99237445.33	92546816.95	95745269.14	97616991.91	100549356.3	105558694.3	96581672.51
N-Acetylvaline	29282690.31	1942153.772	61347383.73	58584759.33	49082364.54	23863908.49	49203193.53	48963114.84	59089064.68	35391717.2	59650641.04	48954601.81	64316769.07	16293785.51	48539855.34	30338599.4	30935744.6	19183964.7	28589761.39	16924190.15	68806049	41976863.29	93958469.36	53928035.58	73244894.77	48066602.3	62809599.39	46758893.29	30478754.2	26343201.5	120638139.8	14208317.76	156717523.1	112077154	284119517.6	250349904.6	236920366.6	225889771.5	217027249.3	198428992.3	592022.4679	463941.166	145741.7901	141146.2778	397142.4675	36156691.21	40794573.9	46143051.05	35782639.08	36925615.33
Hypoxanthine	38304238.41	933326.1628	57309331.01	49809412.76	1032436.588	811675.5005	30444798.16	32679556.1	42518584.39	21082409.43	55307186.03	50215050.39	31936551.51	10692141.49	24336235.14	21976215.31	42302925.86	35294401.51	41628394.98	31529216.15	35364472.03	21042260.42	30879158.02	18259753.11	40376092.83	30325363.14	37914488.72	44109065.2	1315085.512	1640132.827	67890218.23	4868136.408	83719459.14	50892427.73	40376893.84	32877179.63	111221371.3	85261077.45	50537374.88	42460675.62	327763.1614	433469.7026	62243.24438	277842.1093	89182.34528	262686642.6	293354779.6	275436748.1	199743572.2	226095174.1
4-Ethylphenol	88448689.92	15006639.87	101141543.6	85138787.42	115315248.5	99205153.03	76487286.25	68556055.97	99459548.93	79652164.76	82196629.39	86404939.38	98038451.44	49414579.97	111880214.2	81581672.95	108038980.8	90444975.54	75353528.02	67871003.02	126478674.4	84780584.54	288941678.2	205304826.9	126099155.8	88418833.09	116135073	86929210.65	68904230.43	67540016.3	99840672.75	19536350.23	116095026.5	76347205.3	113080969	108432178.8	125640066	115970989.5	130134755.5	101895112.9	75995060.71	69665011.19	68474992.71	81197819.95	81073406.34	81097364.22	82789295.06	86147244.91	90725545.61	82596570.48
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide	75989557.67	5708204.683	62584151.03	64166392.57	281195784	201564329.1	128720688.3	109831403.1	136565286.9	83210225.78	73606876.95	62413560.39	140287455.6	66558219.61	33073922.45	31885854.62	263013661.6	278496256.7	131149861.2	140617867.5	86558656.63	69580873.08	146013308.6	96484776.79	52306708.74	54474483.74	53653171.74	52670424.03	189101802	133605307.9	112509967.1	102532868.4	235997843.8	190885672.4	78764512.62	75310464.46	127062331	110204694.7	116899080.9	106608621.8	55398.37147	66394.4492	45923.50506	237401.3196	41449.48545	165469917.4	176468170	171992943.6	145829577.6	145608127.4
N-acetyl-L-2-aminoadipic acid	78816136.73	747946.1512	73318552	96745806.18	14808578.07	16233379.18	39964600.92	37894815.32	78275236.08	30814860.98	85578901.07	84960611.55	46602952.22	17852078.83	39502034.83	44667273.77	69962300.47	55797899.73	74747194.17	62081373.94	62147155.5	29527101.97	28533831.83	24620289.84	75769761.97	44225609.14	53650032.34	61176393.55	131181854.7	4903264.027	237730431.1	39436111.83	180443072.2	117325922.3	128992974.8	74388172.54	225182734.4	121227481.6	152283152.7	71299053.27	251844.473	118205.143	320885.5809	152869.5288	172067.1194	205254716.6	148061039.5	100778753.3	102121129.3	236088835.3
Glucuronamide	59813423.56	3119873.751	65337578.65	47690261.51	66836596.38	77546125.54	72891994.54	91428102.84	110019465.7	77596570	99114659.3	51031107.24	142294959.6	42995274.78	62107765.26	79397630.08	63138341.59	56373170.62	83485906.74	36531654.64	57070972.23	55586479.83	65713659.75	63109743.35	46231024.43	60448094.4	52723073.89	63420560.41	93496871.24	75232264.69	249457208.3	39272441.65	167006691.1	154434742.5	118708813.6	133676222.3	80629138.58	110199308.9	141654079.3	155061645.9	206645.8844	165692.6938	235847.7408	184562.197	175936.7053	49342406.25	51963241.51	49049348.79	36307903.62	46505910.86
4-Butyloxazole	35839728.4	3935250.453	58046059.21	50997025.15	36725804.93	29833832.18	54252052.88	45361959.9	61167917.47	30654060.47	36909111.57	30756009.8	56267531.08	20992273.84	67053314.36	49682518.54	34959498.21	28452717.74	55655549	44409098.85	61861462.5	36006452.87	62111882.76	48523730.88	65896559.66	37335687.36	66299240.87	46295454.24	29779788.68	22688030.54	276492893.9	47727455.98	103736406.4	79724731.49	172585962.1	148622174.4	155875324.2	127382830.8	196222310.7	149561633.3	3087428.593	1834230.056	1131725.689	2289551.624	1993223.721	28615219.8	28723614.16	28197821.69	18668643.79	28008663.48
4230434	54335376.5	2326805.057	99956527.23	100865424.6	65080535.58	46585311.14	42304550.61	43496420.06	83006429.88	39969522.75	87997182.71	73702962.47	63260214.75	16135035.06	70001320.74	47106054.6	61990647.42	48456566.81	44241643.31	67502398.17	74435576.55	41637220	51695965.01	58352332.92	78825364.95	35589973.24	40480452.35	57740381.29	62462976.2	61576286.9	225001488.8	13256793.79	259354271.6	116619519.1	122182163.8	65893982.93	147776250.1	116893665.9	148949799.9	132755374.5	85260.74234	57251.51031	1541192.104	66742.12953	72463.41015	155266633.8	189739242.7	128336528.6	54171016.31	98434518.7
Uric acid	123099070.2	15099191.96	221131576.3	197822796.2	101161660	77872821.23	150625912.4	106893790	183227601.4	92506668.89	162552463.2	145407379.8	112707677.3	27197625.78	63152764.56	54902412.17	90330660.58	82753167.54	138489696.4	113716392.5	168605705.7	107737432.7	81737406.41	73201022.74	95957871.05	63385936.46	125404059.6	57413014.65	153184919.9	53944161.26	275829299.9	16260694.76	211486575.2	80715635.99	91361378.76	24700127.43	83474482.57	77229807.67	92573040.43	39545641.14	121265.8445	110718.9276	119480.75	115030.0295	115708.6063	196409035	216147616.2	167174275.8	106606671.5	127603020.2
Arecaidine	41125268.89	2161250.395	33172021.93	27693801.27	74432590.35	63433728.96	34940094.25	32292021.53	55589822.99	35374797.92	44151576.64	40238291.36	41250053.01	11329502.1	33859835.15	27636545.07	133735925.8	111286351.2	51640037.08	34749477.83	48115976.35	31869174.94	36655661.66	24577350.12	59772906.85	30147800.54	35974950.71	29277990.74	42617607.96	32403641.65	242058551.6	28858843.41	190073668.8	141910109.2	202360906.8	189991867.9	132796490.3	160281674.6	100345764.8	116815178.9	1587672.83	1087018.705	1200757.001	1019256.943	768800.9216	30052470.36	31002202.26	29748968.21	19204770.56	29723134.83
3169	105217817.8	19559475.23	119430692.3	91233060.04	139356852.2	117709474.9	90886999.86	77285618.18	100290808	93242806.84	113497606	90346814.19	130933234.4	74519334.79	134016651.1	114245853.5	138579256.2	129154285.6	99606094.33	93770728.88	143331025.9	116673624	262245938.7	228064215.3	137204057.3	98659451.04	136690098.4	122809859.4	80460552.01	95347912.11	109207972.2	30901031.03	135004149.2	134165932.1	160265447.2	136195783.8	173391361.8	134190617.2	85504122.8	93915546.34	111613429.1	95078040.99	107386059.2	109899537.2	112660166.1	118951236.8	116298604.2	107476757.4	128970894.1	112592730.3
Pivagabine	46928181.03	9237341.289	68982549.27	54633395.44	45646253.98	39395187.04	22402561.39	30540566.4	51587951.93	37552922.84	57025130.33	58366878.43	65576659.89	25010219.89	31374961.93	40642147.05	24807957.39	32931721.91	32763664.84	27261999.75	54350550.14	45932421.67	78318691.53	76358852.8	38781365.98	33413865.01	40924741.75	36645943.29	29738399.99	15138888.13	105809798.4	20822369.5	93880342.49	67391775.85	73964104.46	57226561.6	252266811.6	190588930	79978455.9	61383688.87	31323568.9	28345416.29	27363925.64	40169520.85	31244399.66	25626843.75	26965744.66	33610613.63	19172033.06	30753470.29
DL-Tryptophan	140355303.6	6443247.918	127243344.4	138215401.5	143343541.3	101568229.6	239840686.2	193583068.1	263485589.7	68815317.24	111762785.9	95885545.41	162171666.5	61550239.49	200607497.3	169328810.2	164590796.1	120999031.2	211441149.8	146124979.7	212206876.8	103762955.3	178876609.1	86604388.24	200314222.1	118077672.3	45977295.34	34625719.31	202763644.2	145464847.6	146021420.3	12327381.24	107044562.3	43379561.8	178488323.8	124519806	136727574.7	99822493.17	188057630	126452009.2	223991.4765	128531.7584	275154.6123	186068.3712	140094.5695	217414072.9	213192534.9	210550828.8	148915866.6	230825665.2
trans-3-Indoleacrylic acid	135605215.7	6046670.762	123287339.2	135412088.2	135814306.9	96701126.36	232619801.2	186677822.3	254892412.7	66296402.43	108606095.6	93123126.51	156067544.3	58316297.82	194107247.8	162897209.7	159301258.7	116590559.6	208083526.6	141801255	204442392.1	97482062.2	171627596.9	81355220.31	195781029.6	113118413.5	44846389.24	33339148.22	196381287.1	140394448.6	145321006.7	12374884.28	106375787	42584787.36	177182452.8	123226769.9	136423832.3	98812688.96	188248106.3	126524527.8	196404.8722	89316.46756	195267.0523	140002.4158	125461.7037	211451473.6	206399596.1	203225845.7	144762437.2	224996334
Aminohippuric acid	47922091.09	1293908.029	106986157.7	106970630.8	51901224.53	38370109.94	79423478.25	66575455.65	98292089.81	51158640.11	62093539.54	56172269.82	77435906	27487086.23	88519901.49	72764644.71	49670496.53	40568089.54	55417760.51	44600497.41	44498090.64	26295637.67	69931862.65	45538327.13	34574598.55	42837807.73	90879922.9	89654381.69	52297770.03	32179822.93	209503493.3	29375128	209566551.1	152385573.7	169853219.2	143766077.3	185757048.2	172946132.5	297345515.8	220105194	132047.3837	147260.9499	139157.2287	85611.70647	84137.17695	44681200.05	44802159.41	29958577.38	29343117.09	36028320.99
Ethyl acetate	53258433.35	9571455.494	63519288.7	52891775.13	41295758.88	37337605.7	41430141.48	39001302.26	70385383.75	50710536.43	35657836.91	31928966.37	49239696.95	21782370.65	58248052.31	47294052.86	47345620.22	42636524.75	29620721.28	21289749.46	46734886.53	32534731.27	73597711.86	57946383.95	92278531.23	61770974.4	164487574.1	136464015	47439899.26	47258464.96	73799407.17	14580695.56	65831551.55	48129233.73	113804492.6	84251435.1	93508238.13	74312550.42	319132394.9	287512472.6	34429822.25	22408198.69	45232746.77	26913834.39	31289839.36	39636573.13	45794700.38	40615745.16	31508322.81	33989021.26
Tetramethylpyrazine	60723273.23	2778619.941	35370569.72	32093679.21	138573557	109738748.1	59862321.15	53895444.72	140420203.3	86862338.62	138200295.8	122358983.4	74618178.18	26776550.65	75199564.3	45046214.88	56190842.21	40546835.99	40901188.02	33110431.21	84648580.92	54310241.93	72843766.58	48788918.46	128275470.8	72738809.02	45865888.7	27657627.4	126912131.8	85160106.62	84979832.71	13019312.16	244628060.5	173225679.8	182976498.6	146670862.1	34669429.26	28632677.57	105757111.5	114811047.5	230970.641	270571.5896	50895.08801	246371.9383	184115.1976	41602878.03	42800382.07	42428810.31	39033285.61	39945449.39
deoxyhypusine	4700473.029	96800.45977	56756749.01	36754583.56	33792098.28	11883923.73	12019224.45	8106380.205	20500743.42	684295.6365	24723316.12	17115592.51	25209263.54	1623887.377	37908972.41	12204868.8	27481444.02	23806441.78	10085595.87	6485572.158	24890763.17	12329343.82	48606753.04	18181931.51	49289143.61	10420959.24	24281343.87	11616309.9	56825621.82	26329935.57	200915180	7770427.85	262609593.5	133370920	47523763.52	35604183.92	52761198.49	49940254.42	41263137.92	43826010.96	47388.84172	187994.9623	41587.53162	59591.3146	169132.8518	22910896.37	32196245.23	34941162.51	23986789.86	14538687.57
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine	36990115.73	1561311.719	116654591.3	97697952.29	69518707.83	72926711.52	88960363.22	71904169.1	62901877.02	8509832.638	34021944.13	40314195.67	64879306.7	19821496.19	58632894.2	49068971.85	43807779.71	35835223.89	77430398.91	53518887.19	72123042.05	38757402.82	103320566	61888540.26	49865932.47	37807367.53	248548054.9	227954629.5	57678993.99	45185672.34	59841753.09	7594824.494	106025509	76545610.43	37366868.21	32825139.12	132190006	80869525.24	151852466.1	129704174.1	105823.9739	64870.04912	146997.6528	57093.76796	64669.11072	66574985.34	68054552.85	57799748.46	48299534.08	61896413.44
butoctamide	114460139.3	16727800	179362988.4	152290325.4	198571888.3	144791919.2	141499531.2	126496799.2	131118246.9	81558442.91	65588171.45	55221573.63	87403466.27	26578783.91	94489775.62	36207088.19	80996997.57	46130324.34	18758242.68	14248671.72	221026123.3	112788411	219226769.9	136250873.9	204505609.1	70911919.19	212560620.7	112746912.3	149577324.6	132287138.8	57245510.92	10225371.14	62764485.76	44945196.67	46169754.78	29487791.08	59598375.63	41528873.68	10138704.2	6197519.945	94216464.53	83277269.89	84917842.38	90285264.51	45704010.19	97839805.94	100304669.9	88785562.3	87697675.44	86485960.59
Diethylpyrocarbonate	41433202.72	1444087.342	36904777.28	30712367.69	21914793.9	17364687.43	27158717.89	22735387.25	36091126.08	21504220.79	40249875.22	31835815.08	17602666.07	5302837.235	13684670.23	15231719.32	19382074.15	17826210.83	14895672.49	12409401.44	30369991.6	18832139.23	19866002.86	15037985.04	11133877.01	9691548.168	10305268.35	7318733.237	41868117.05	24022318.63	96685697.06	6559463.189	46505393.52	29702551.02	60611181.67	46201878.8	52918880.08	41158310.78	64680431.13	53418674.29	226861.2448	144959.3614	258619.6785	162586.1164	143967.6702	186083697.1	209309275	132794825.3	78220056.9	134146272.8
(+/-)-Camphoric acid	80958064.89	14033650.47	88295330.03	92379536.5	95741770.81	85402307.31	81687769.08	49864226.03	51142423.11	89838591.13	73250383.26	60681099.96	42614113.3	45438673.44	83365452.44	88680203.28	87820758.8	91316473.37	64979277.11	60704334.1	88320805.12	80120512.99	176304200	128762215.4	89670039.88	70628154.07	118829869.4	77896114.57	80487482.87	61375311.43	117360887.5	49853703.16	199038621.2	149760664.5	152438592.1	152755993	229278593.9	201706638.5	212894328.3	205839472	27865118.5	25820134	23714349.62	33062487.09	25730271.93	49759762.41	54162979.99	61685080.49	56530324.15	53351009.91
N-(Carboxymethyl)norleucine	20857567.82	1175779.917	33866021.2	31611015.98	25808097.87	23928769.75	59703364.31	56660389.22	70475569.29	35477716	51286169.81	47819414.81	24886609.38	45858872.86	78214219.9	62742903.91	92501131.88	86618511.41	82581777.99	67731321.18	44172116.93	35335733.61	24949201.89	20170686.45	39637863.55	32038807.32	50708878.74	34381634.62	45741632.77	18864296.47	208627839.9	30663492.96	88586915.44	48164584.35	128607484.7	94734755.7	194755328.3	100721730	67456922.41	162109015.7	362987.3715	190793.2925	378373.7986	234910.3075	275388.7681	13700104.26	12923656.4	16239273.56	18779642.81	16480915.77
Isovalerylglutamic acid	9479828.907	856502.5017	64257918.16	39426671.75	33732257.94	20786695.35	42228171.6	37322332.18	22423757.28	16350597.68	44061284.88	36896283.25	92642344.36	20551449.05	49515432.73	67761301.41	33780979.79	27047896.31	38488771.52	21827819.03	38450266.14	20888858.54	77466022.28	45165657.73	36588465.77	13071797.91	39986545.73	19512682.16	51709674.41	5586421.208	188223027.9	14209666.21	155954712.5	76156605.39	224334413.6	1467244.996	151090579.6	111761189.1	240063888	204955145.9	128749.0846	50966.82394	184815.9723	91921.36277	84225.59514	21434890.87	22566119.12	17664009.83	8964264.884	20388496.54
4193	57658853.88	7058483.328	73227924.59	62395969.01	58295678.01	45261875.82	49874879.02	29303991.58	73913777.44	60504171.54	58185345.79	43285620.56	54934258.51	31259911.06	58461005.52	64220591.9	55143797.06	62133979.1	59854814.96	29572878.52	66041752.09	61124670.89	125818175.3	61549447.72	82669233.99	48091880.18	96017122.51	68671147.26	59595893.86	30319268.44	108048182.3	49949184.4	230297751.6	164692555.9	92620059.21	167485955.7	153870313.4	170963269.1	142739688.4	142005716.9	24134245.61	26447645.85	25230089.68	30853378.23	20723330.57	52565321.37	53337194.47	52694064.87	49834105.14	51000281.18
N-Acetylputrescine	43856668.83	3658421.068	69321205.64	63348782.97	75541093.96	59780343.08	45523030.92	46781347.01	74239305.93	30008445.05	67835931.49	57756187.93	46070140.27	18492866.61	50972934.4	48420177.48	65558358.37	55754548.38	56830240.92	54471018.44	58001329.16	35605996.17	70311139.57	46859074.8	79791316.46	56655469.49	71961467.22	61779191.86	87590631.74	74245397.51	172688640.7	16568448.64	149981168.7	102983036	131938631.8	98300399.14	152856381.4	151602119.1	242884256.5	178356587.2	144302.7084	1464155.427	483902.9451	1705370.122	2223174.898	69639683.02	73261315.61	65718228.75	50671979.5	69631572.09
Butyryl-L-homoserine lactone	33622573.63	4985885.032	52589360.48	48719244.31	50205370.26	41468786.03	58759214.16	53554265.12	59545677.74	43438261.78	64003329.39	58789779.36	112184630.3	53737914.53	60561831.37	56485386.62	93948703.59	89781835.28	81352417.15	68758318.5	47733236.47	34913875.73	71594470.01	51640019.6	63291655.75	42115767.27	63232371.42	52696188.09	38623476.96	33504468.23	142283148.9	40821482.23	182555349.1	131422319.8	135871728.5	118000392.8	222996875.8	165473641.1	237194150.6	199210966	11450424.22	11410337.28	12501796.44	11585795.73	11569750.57	21589281.58	22818996.42	21835152.61	22963718.23	19438902.62
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one	13939906.65	350899.7541	12440915.19	16067797.27	9630490.693	18213908.02	8898925.188	10291022.66	15555275.32	16268936.56	36954858.87	33258696.15	47566654.62	29714771.81	21390870.9	19066521.75	30835075.36	29235745.37	29524132.9	32026563.06	33269151.71	13255200.44	9651589.636	9000810.376	2934529.673	13370187.9	6398878.513	11415983.3	12333813.4	2641132.075	110231014.6	16682176.61	206863669.8	96993421.21	55883135.91	30874835.9	85994678.93	46533963.47	70249458.62	46081985.01	166616.4352	100541.4574	197277.171	123261.4612	132546.5828	10807257.26	12959915.37	10151661.05	3563099.881	8848697.108
Diethylamine	72894457.54	8307468.128	106225190.8	86584590.24	106492381.2	82496597.51	99196329.73	85608077.24	99414033.11	58583354.07	189584629.8	156806990.6	99351287.82	42026929.42	53615247.87	79026994.19	76608746.25	83046598.83	171047264.8	173689233.4	129280158.4	117904219.5	98530466.39	67727762.78	67040094.69	2770723.386	76565180.8	51762792.22	152228573.1	96681329.85	90759386.38	18011079.01	157307843.2	128586515.5	83404544.51	83054183.99	59736991.36	48962873.21	63332179.02	62288357.97	8132803.485	9835115.706	5264536.204	8035333.672	176472.9756	36834148.05	36407776.32	39263137.2	29399247.39	40926486.36
9-Oxononanoic acid	52295826.77	8680634.484	66801802.18	56694162.13	77154950.14	60581354.5	61632679.48	57842127.75	61744594.22	48161427.83	57722739.07	53841054.3	80412277.35	37914312.78	78513090.03	54241083.09	62729470.71	55170115.11	47984984.19	32988703.38	71599638.46	47216199.96	143851097.8	93592131.57	84746233.64	62582518	64782068.74	51523572.38	56785078.99	47499337.87	87126998.31	16995137.45	109513773.1	73605530.07	112794652.9	95585692.49	87598157.81	73455311.63	220527066.4	181119140.5	40352404.57	37628063.96	36917956.07	42917747.43	41500894.28	47608720.59	48534355.75	50508372.23	53610972.1	48641429.89
Norketamine	2075560.941	148684.1518	9407538.972	8546746.436	6784538.181	5996802.467	2511870.305	2449791.514	12937743.91	4457324.173	10062548.41	8373184.247	6558728.039	3842253.43	13630573.25	8697778.906	3424931.095	3437633.698	29506142.93	22723505.8	7854350.296	9465111.975	2760291.236	1835818.974	36103748.08	27676627.58	62639648.65	61925402.48	8322790.007	10847636.64	32273861.57	37890322.07	112855948.8	126614149.2	12009301.85	8765974.415	202618496.4	158148277.8	11868323.08	7812206.291	117673.4745	147017.3151	102303.6746	115751.1367	90819.61394	3643517.776	3099006.255	6250132.477	9259270.312	7689977.767
N-(3-acetamidopropyl)pyrrolidin-2-one	62595174.12	6164503.237	34676048.5	31704485.28	82957193.21	43176458.62	61428343.75	46710435.31	145120138.3	57647382.35	143478346	117702851.7	55961647.33	26001607.24	65467968.07	58118855.02	35779893.33	27839134.56	40328510.43	32508273.25	73119465.54	48723056.48	69675182.07	44169078.58	119877555.5	74703362.95	49075619	36985865.9	72733556.17	47688024.46	97707028.87	27830483.7	160357570.6	115367049.2	196827720.6	141580204	85087791.95	100674011.3	134060534.5	119835656.3	2597710.362	2874156.205	2215413.127	2678177.267	2553172.7	39927053.25	38849992.12	36449141.35	39692928.07	38466689.46
3-Thiomorpholinecarboxylic acid	20706184.44	1267538.666	34851171.12	27764497.08	131111796.8	47501758.17	80837452.97	53351912.48	80200470.76	20732583.51	35700185.69	29834829.37	68098007.64	14760251.21	31077540.28	31278039.99	23287537.34	97135941.63	126951243.3	78671259.13	73585603.71	53803595.81	110657988.7	62691747.51	202655263.3	3669168.858	51457594.31	35565221.22	15607710.23	96113897.14	6628500.276	1143081.072	25001873.73	10263386.21	17681402.77	14242943.95	13327996.18	16230443.79	12375509.98	12380526.37	51576.29576	65596.02641	45859.781	60423.65037	53214.76998	49104981.9	73228527.06	110847046.8	85129423.56	74651587.2
Styrene	45072455.3	2974554.175	57978640.53	56699603.66	44724080.77	37246423.22	71001589.92	69462820.22	80046277.9	61202481.57	65942141.82	70140162.32	75447891.01	37581701.08	46316074.1	67635985.16	35513158.99	30927520.89	37991302.6	29523027.14	42484893.69	35757099.1	77319832.75	54910636.87	61516290.75	45422492.64	57011120.2	56454272.83	42656947.81	31524337.52	160981069.4	30502045.18	167677397.3	112410483.5	199699028.4	170839851.6	147215241.1	111413460	191419617.2	161023058.6	8310972.136	862389.6543	9279723.042	1734461.712	6687148.518	43325165.66	48732869.32	48432254.45	31536536.73	39506373.11
2,4-Quinolinediol	32775641.56	4183031.594	19274041.3	18878158.04	25855586.68	15189876.86	26651313.15	24946955.21	56718703.36	44022563.4	41758875.44	43757023.15	12719234.69	5384524.689	54799705.12	41967909.36	13934014.14	13565451.89	52495955.23	47594349.68	59481014.01	44383954.92	5034379.581	6318892.519	19175224.41	12331174.18	10557083.94	8546583.328	24209155.56	15674744.06	32128914.12	6319953.876	119647400.3	92884841.37	200003597.5	165259098.4	54510146.2	44272273.72	45142617.67	43839954.41	153613.9509	75087.93171	155102.9375	109740.6347	129657.775	17164026.38	17536575.68	16131716.83	16802986.89	15748055.04
Vigabatrin	12829670.33	894305.6849	841116.7449	10095721.48	4994669.329	1165315.55	5099174.381	5423453.513	887285.7886	505618.2668	501059.4757	409073.5902	3091594.813	1807692.78	4475116.027	2078846.129	4584364.201	2850953.466	665154.1757	1363310.221	2357302.307	243808.0542	7304493.453	896092.8942	9882905.833	8885399.731	14135623.45	20401979.78	4669008.937	6137480.747	440880.2079	2928968.207	22977134.44	14015686.62	9455458.251	18089641.26	18273751.17	13741658.01	226948260.2	196081612.6	4394574.115	964121.8208	4839008.961	4235165.907	2919580.783	17726931.32	17858705.15	15776479.05	16718726.87	16174721.13
5-methyldeoxycytidine	71205873.82	3758997.825	87665382.86	54451826.34	1945107.604	1579222.041	65235216.12	65201330.96	94745810.07	34713050.07	27875528.86	31105717.55	35781213.47	21211611.18	52047037.36	51877980.85	118235299.8	94331769.93	69647712.75	57760911.26	79016731.05	40740422.17	71151670.25	54308575.41	40539056.79	65298933.87	93574829.96	104904243.3	10068656.11	4059588.08	145903065.2	17322285.1	113236867.1	90141610.34	110807688.1	114544110.8	193846201.8	155086128.6	245180263.2	187740442.7	138505.8439	62332.97025	139534.1617	102053.4128	88302.47812	130904722	125877384.1	69768769.12	76503764.5	112377662.2
DL-Carbidopa	14418244.01	1159661.239	15202195.77	15409135.75	20289972.45	17416451.24	19738765.65	16371529.2	22833643.26	7095622.488	31897320.31	23118160.27	26013726.8	17883697.05	55036863.86	36583190.65	95564994.23	70851598.16	94924058.85	73311356.75	27426545.76	16858356.05	18740445.05	11217353.44	28043240.99	16769207.86	22470912.46	16881217.4	27972775.61	16383627.82	160836704.4	14767663.86	149489048.7	99570325.41	75766779.84	61656767.1	88124752.41	92062634.74	100501971.6	70841997.61	101997.4839	66970.80931	106904.6187	73598.30792	80557.11844	19715825.12	16004207.53	13261403.03	17590485.32	20889387.8
benzyl alcohol	10573878.49	762033.5943	15980004.86	13322072.14	38903727.35	27138584	32119918.53	28538222.7	41469983.63	21812550.52	17223600.56	15171517.81	43188968.91	14722690.27	12302822.79	9710556.904	40075408.88	30025434	36203090.5	27403363.62	19138060.48	13222147.14	39922312.96	27678562.19	34935783.92	19652563.14	18010315.79	17861793.44	33952843.7	23415333.17	136955072.4	26315017.57	174376138.1	121293905	87153599.37	77897529.06	125611489.3	112869938.2	155193816.5	140252612.1	166960.1592	198939.1024	173560.5039	218398.9283	108759.8981	20480367.86	20879675.17	20752536.27	20502240.65	20034370.7
N,N-Dimethylglycine	10547869.01	535651.8657	77578160.18	73323874.37	20614507.61	16164368.27	25030584.22	24121563.68	38477306.8	6192756.665	31047632.94	29519775.5	19851998.08	9978693.222	59088993.22	48756517.34	33710286.93	22816073.72	15087457.75	10656998.53	9752497.773	5137689.22	17641652.08	14277762.6	12725529.54	19947186.88	56491363.26	57253494.92	22425801.28	16641975.21	41430742.97	6761754.343	26094372.45	28417760.76	71157820.84	54211371.01	180738117.2	135800173.4	68317161.31	49185021.99	702503.7316	442799.3651	622204.0698	40589.34881	40528.96852	132357520.3	129172696.4	104421050	102106785.9	109354491.3
N4-Acetylcytidine	29444745.03	837554.4531	81486136.54	77474425.23	385077.364	411541.4923	41620058.2	35241130.23	55949874.98	48296316.81	39578498.72	37766028.47	42653109.41	11244605.41	61467242.14	45163943.56	35406100.71	30247162.04	35480460.95	29817705.4	44043065.31	26175577.09	57100504.47	34579340.53	58875871.01	35142590.64	66229469.35	54853043.16	15480062.91	8838326.98	165048681.8	18605659.72	127981992.8	88686524.35	77618780.8	70127530.28	117682018.2	107133325.8	155666375.3	135575008.3	71703.25074	65849.90116	80468.9055	60698.04449	50509.24788	43159793.67	43678694.16	32171372.79	31147930.34	34282945.34
methylguanidine	26322588.67	1535859.09	48412806.77	34857492.43	76306015.82	54744618.92	94223852.47	77166152.18	56613610.87	9472374.623	31270590.57	33301140.06	61777932.45	24572264.55	37120563.56	32417087.27	54476535.38	44205390.12	39389662.26	29181307.12	45886355.77	31451275.29	73281194.85	54328664.34	43151846.29	30258610.31	81048275.35	70338887.84	54618628.65	18430796.44	100949864.8	16726065.81	115960079	94673078.61	146072220.8	126978543.5	130466260	106521500.5	196822110.6	129770896.6	210097.2476	122933.4144	75932.0991	90179.83006	104270.5343	45839967.88	47050578.21	45699797.74	39381128.85	44320791.82
Triethylamine	58450269.21	4320528.671	63108012.56	38907784.47	85401964.57	67844741.98	69213483.29	63932653.44	63374720	48783800.67	76207899.28	81749659.92	106269781.2	57883401.51	48409204.06	79573906.6	115211906.4	101553644.8	192141124.5	130356786	136139747.2	92501940.96	94898954.93	70600348.82	38847832.76	56173677.07	37849652.69	33551895.87	66541973.7	45380471.42	34943683.22	11008368.01	109179146.3	87531351.56	79105344.74	90473080.3	31476703.99	43633714.64	25764673.4	24389719.97	5787965.668	5528411.43	5581422.476	5515505.156	2396395.122	108247872.8	106985621.8	130029943.9	83677627.93	132577785.7
salicylamide	26317941.59	1497738.899	52349657.64	50845640.9	41956986.84	22778038.92	17539237.71	15240745.8	37668998.82	47615419.21	42781536.48	33733067.9	44644005.7	7913217.235	21507589.4	26123185.96	25985899.06	28747927.74	34532664.75	29207095.89	29980365.28	21879079.06	35866697.14	19671796.9	32480511.56	17334334.57	23334742.85	21524957.84	34404579.23	23516941.8	178884704.6	23498228.68	135577680	87156968.28	78380391.03	86462706.08	95534841.66	75029035.46	94470114.78	71143929.75	84551.90455	114156.4995	73316.95019	72064.08837	186371.5893	22391338.88	24685728.89	27928732.89	22956409.15	23367588.14
(+/-)-C75	22871600.99	1483435.25	19227015.53	17941100.9	61403208.16	41598459.32	54154495.6	32198224.79	62962201.82	37027564.63	56034143.56	45406512.81	33228250.65	7424720.015	63163503.32	42260360.8	42797938.3	33663043.26	48932492.2	41721085.94	48934877.61	40399301.94	28136864.16	7142638.139	41815426.13	39036276.73	38459700.31	20276914.04	37151357.22	78582938.65	143676638	33028742.76	84195422.81	66875057.16	180416958.5	101144787.9	95012864.9	44661968.67	73367028.07	59190300.56	1545072.428	923352.8164	1993792.217	1218354.489	1379572.145	17728525.48	16661142.32	17567324.88	21791494.01	19042469.03
dihomomethionine	21192318.68	2324695.588	118256782.8	108455273	13519092.96	9171161.958	29080713.61	23249255.24	37420152.2	21293254.62	39793414.18	39595787.21	34408277.11	15039677.58	173998936.7	115457276.6	23503299.11	22787755.9	28128497.81	23192266.33	21962694.41	16430920.47	38314393.24	30603982.35	45785603.06	24416265.47	90431473.03	78425179.38	19292189.49	15269667.82	61553496.82	14495881.56	87203025.01	76817777.42	48001594.36	40290754.22	88961633.55	70429235.69	57445806.72	51542670.67	138734.49	101206.7518	95217.19112	110937.4084	88580.61577	13798269.91	13396414.21	13568750.72	15202361.37	14312931.23
2-(3-phenylpropyl)oxolane	16486991.53	1314705.509	18481205.91	15187501.25	27476956.41	22446369.18	12424096.25	10960426.02	47123941.25	34193633.16	138414057.7	115161290.3	21701349.65	7993972.372	100092973.9	76597420.23	23566308.94	18293611.47	66131989.65	47339674.78	17895315.62	10664969.11	15450820.2	11578182.96	12432359.41	6675842.48	26563239.5	18065634.62	9422361.419	6844050.117	18130740.09	2303883.065	53999493.95	34875418	48785984	34676819.62	177099143.8	131520959	24618865.32	18632794.63	4293714.403	4506903.581	4258369.739	4166553.618	4503724.313	20637279.7	21230600.61	21696220.33	21998956.54	20433951.44
10-oxo-8-decenoic acid	35962107.46	7684687.733	51968069.57	34917367.05	54110205.6	32401687.78	43109435.01	33393703.13	29209725.49	20456800.54	41095274.79	38494548.14	59827820.4	28341844.76	37514365.39	30070225.14	45715767.41	37556186.97	35483500.17	23707340.21	50252246.62	33008528.66	94018460.21	61737269.73	50621584.72	25277338.38	58079782.77	39857875.79	23259166.37	23805909.02	115903322.8	20053938.08	126395066.5	82874777.86	82982707.13	67480488.63	142904482.3	110558418.8	180826752.1	142214689.4	40411410.42	36530612.19	44929279.39	41468329.28	17830930.48	52274180.7	53314050.01	43665412.61	41756366.3	42995618.24
3-[(3-Methylbutyl)nitrosoamino]-2-butanone	10370020.2	1085486.362	16640123.98	17454778.34	16342070.37	12213668.32	11154542.5	9899538.296	10956287.12	6056141.225	10685315.49	9912054.59	12933969.9	5716141.256	23392597.67	12557783.66	11651613.95	10430944.15	9989124.605	8187138.165	14423881.15	11461819.8	20696561.59	15018501.95	19413866.52	9773280.538	17655206.5	13076443.37	22698441.22	15719819.78	52391658.29	9255113.807	89771675.48	72939991.75	62216195.9	71361592.35	47316026.27	33392399.98	170730570.3	132954149.1	479596.1976	145412.1524	51800.12552	44124.44104	349264.8065	6561974.705	7515941.915	8344216.761	12211713.29	6472350.178
2-Methoxy-3-isopropyl-5-methylpyrazine	59860014.22	3927165.285	31281466.31	28364675.69	79401571.26	40051715.97	55428634.23	42095352.66	138200669.3	49191548.19	140526147.7	114344374.2	53840682.95	21102284.55	55839611.66	49876179.61	29873114.76	25821118.83	34269655.18	26957869.58	69438213.82	44964199.45	64194807.08	37448170.18	111490693.5	66961458.41	38226340.03	32178304.26	68814072.48	44240861.61	85433659.76	16707424.36	152348657.3	107935374.3	168176605.4	124918850.7	37935089.93	30969895.96	112023497.5	87489239.27	52578.4842	132563.0414	48428.17017	49718.90577	653815.5368	37060108.35	36036381.65	33446240.78	31899081.4	34911018.22
Acetohydroxamic acid	11058889.74	687357.5327	16357809.44	13951796.35	39018458.93	25967749.75	28524468.09	22037906.72	35422225.15	22832215.61	17146294.96	14717222.75	43775292.98	12783624.88	10614115.79	7189870.453	33333766.19	27433487.29	28711354.55	19999236.08	19236830.8	14006867.84	39717178.85	26047907.02	34668824.53	18692626.04	17364617.96	18510927.44	31282637.92	20605528.5	135020585.2	26157095.88	168560554	124459014.2	76960714.44	76390922.89	121102798.8	114201875.6	144157653.2	112618147.7	86761.44257	82993.95722	151128.3007	70430.72655	60379.07797	21755183.21	23085109.67	21471733.49	19402995.19	18970649.73
2-Pyrrolidone	21584544.78	1554199.653	42061677.34	32481675.9	52053883.41	42831045.12	41041535.66	43206036.17	53125017.76	53976688.84	30820067.74	31175695.78	48057749.36	20449491.9	45537955.47	49006268.63	75343678.24	67873542.44	29258985.81	25734412.06	31228592.79	22709561.73	50862904.71	36853161.32	30052163.28	36101763.43	51048495.05	45524887.5	49890652.69	24424648.38	111495096.5	25671017.65	126669691.4	94252121.5	157903503.5	163714746.3	117989653.8	103771491.4	223732884.7	150366831.4	355403.392	185362.8009	402953.4116	137269.5935	236469.5013	28064394.55	31439513.3	24926978.36	14465524.03	25358827.78
pentahomomethionine	16325718.75	3349493.587	44043157.13	35802187.51	21541983.73	15906464.79	29268658.72	24698986.82	52824587.31	30616252.76	20889181.8	18667188	29911408.21	11383084.2	73508954.45	55671728.34	22930964.01	18117751.71	23979340.48	17529100.9	24946400.88	16872637.05	34276233.42	23325573.46	43871813.89	27269799.61	53524456.62	37823635.72	24080112.88	16393037.64	113115245.1	17909456.99	100986108.4	65159057.96	112672796.5	81729908.3	141730681.5	102114520.5	167292984.2	121219506.9	104990.3327	42445.02095	45951.72384	42383.37898	42331.70524	19579649.2	18929909.33	17153708.89	18375059.99	18400166.04
3477	14088231.3	204695.6316	13666943.51	13014830.59	16365647.95	14925957.14	14332024.04	13909519.69	14497988.14	2491252.061	24129865.25	27407535.76	51593139.07	20103185.29	44673557.86	38272498.08	53649889.37	42858846.35	55122949.23	52833216.52	21482704.76	13155851.91	19848256.49	11982164.42	21019909.12	23139743.79	20763883.5	15058172.74	31934819.5	25121638.73	141655445.5	11460757.66	109535773.7	138961568.7	63825223.25	47835388.04	111915385.7	86102711.22	94428653.81	70282561.23	57053.01752	35335.6783	47661.01886	69252.86004	121055.9915	32546639.47	26375917.57	29282415.33	30310484.74	39962034.48
Inosine	20919107.88	1049663.967	19435158.65	32668437.13	3666450.741	2746384.87	20652295.53	16351806.93	25419282.63	7735456.545	23782670.84	18048727.18	13496501.29	8076976.432	10865618.45	12171926.13	20009224.3	18023488	21985913.43	13245403.84	16509099.92	11100566.65	18091847.78	9364696.444	17550009.95	16669123.3	18412070.82	22092918.42	4045492.125	3382809.856	33446225.44	5822481.586	45442182.84	21961441.23	25327567.9	20341664.56	50666191.15	37327894.31	36841808.54	26314615.31	199831.7217	174804.0512	228899.4993	199205.3281	179137.2055	152824771.7	166466156.7	124237686.2	64629754.89	110519521.2
5-Pentyl-2(5H)-furanone	57670426.16	9085456.611	66169494.04	53492835.96	82095218.09	70997102.59	71159784.16	65822573.68	70093200.17	46156085.58	58675353.32	60335806.9	90534088.44	41937216.97	62161195.62	53305141.57	74979543.11	62159958.32	73822334.14	56862261.62	80218317.06	47619740.55	166628682.8	108599885.7	96931543.17	68284221.03	61652946.29	50513486.57	45980198.25	43331133.23	77245317.25	14301593.29	90730855.07	57450218.69	84780308.69	74547216.64	92122073.61	85963226.46	122686445.4	97406246.21	42107009.19	37524430.65	40002580.58	45077521.4	42328432.65	51652941.01	52236313.32	53657672.04	57712180.05	52417209.08
val-asn	8334114.306	869773.9733	13789628.94	13600565.74	26012965.22	21197020.42	11314511.08	10558523.46	10228540.79	9256776.367	12405682.12	20148527.13	30777964.96	14102005.74	31192647.95	50348233.01	49986930.34	163955279.5	70453543.86	90695763.49	20400797.2	16480574.81	12127876.97	9851294.385	3318448.602	12441826.27	8474956.336	19091085.55	13065086.81	15210556.16	125752750.7	17243045.59	125913043.2	94277287.63	47550410.12	52546537.24	84097426.89	32993424.74	78965576.33	81068490.96	94272.23515	48186.41187	165719.7368	66707.99656	70840.92465	18153051.63	17010392.95	7823455.653	9964611.581	15833815.97
Sebacic acid	24705718.98	1777580.976	39871829.06	29398267.59	48036692.43	39604763.86	59956603.28	53061835.44	80369188.14	87255682.64	40991569.59	43266361.37	45871781.1	20418199.2	60754381.24	45081786.27	52607617.01	54725162.26	56597108.38	47618957.9	42286736.61	30903455.87	43869057.93	50902570.32	55842549.07	23947702.79	52722124.55	36546269.58	48273866.08	77682199.09	101484199.8	19555912.53	92147084.62	67987743.93	136826267	97575582.65	141581900.6	106160979.6	200210492.1	131665857.4	20635211.47	13560836.47	29953191.44	16507963.14	18010244.06	17185212.25	16979264.48	23021359.89	20923345.95	20770174.64
Tetrahydro-5-oxo-2-furanacetic acid	28621357.58	2257856.155	24934123.61	29298255.57	21451903.34	14484748.53	24272723.99	19761271.2	26360098.8	23126020.02	34136873.41	27847585.38	15897428.8	4986889.66	15302118.83	12808211.26	16060201.08	12809650.44	12707372.22	9613288.781	25222196.27	17496275.38	15772125.48	12958687.29	8579053.546	8330034.856	9007641.098	7466285.454	33228524.75	23826095.91	76798247.38	7530118.296	35201685.36	24258132.59	46769910.91	33347333.47	37855996.33	29819451.32	56596806.38	39360417.53	2998760.577	580463.264	3419477.693	2657253.63	169529.1169	120011128.2	127049299.7	82870928.54	67764465	97781163.98
1-Acetylcyclohexyl acetate	23058246.88	930936.0858	41870119.82	31973862	52969966.42	40418629.63	51253820.36	48760272.55	81427367.7	75241317.86	43404165.03	41362905.31	45685191.66	13863972.71	72693856.11	45520769.62	50935850.88	55284883.8	49746435.43	39361610.74	40852448.82	27568732.57	46153894.8	29643964.6	146996535.5	47815185.83	57269935.99	39138302.29	55144866.37	50598663.07	99884779.64	20648880.8	84754003.69	66619322.77	142103058.7	94514269.37	136255420	108109612.6	170652952.4	121545773.9	3638041.734	1045260.76	5000799.385	1685415.061	5107892.297	17372618.36	15262067.18	17850767.4	20988478.39	19829465.71
5,8,12-Trihydroxy-2-oxododecanoic acid	11572211.92	1286535.253	21097046.5	23017083.37	22850674.06	19187420.32	20578128.8	17693853.37	26501319.13	30463482.09	15291004.75	13075174.06	36162247.2	12533815.92	35105047.2	15703431.3	14048439.28	20249461.42	38460213.7	26932895.25	22597309.55	12451666.21	36446779.99	21018851.47	32154415.13	20823785.76	23171611.74	19747192.26	23131302.12	19218364.43	76782208.61	18066237.54	41125866.74	35041453.44	92551435.25	59495674.27	156198503.5	121573408.2	102459704.1	46827257.98	1873790.291	658020.8005	922264.3591	234700.1848	1319568.957	11612727.62	12577921.73	14121409.05	13269644.94	12058819.28
THTA	42833875.48	1019565.096	60245251.47	45959143.82	53187223.93	29939691.94	77246089.11	44028444.27	62301209.95	23850272.67	74702164.58	52302890.68	96943434.02	22668664.16	81172159.06	54596444.98	96725580.93	61424148.08	65258982.47	41413960.54	63153898.12	32311104.35	80066596.74	36046836.82	83240886.98	37097723.84	48502759.96	44925293.82	57953051.53	52877688.54	128470275.4	8337723.975	141434689.2	72434836.49	95031789.89	78290001.92	132739692.8	96659385.75	143308496.9	98838563.08	152088.9541	97345.24165	214569.735	112347.7051	124388.7129	59415665.91	69076531.23	49260605.82	34467541.61	42280485.79
trihomomethionine	14986758.19	1409516.534	72700578.14	64353212.94	11076495.75	7503828.833	19836056.44	18016667.54	50901538.67	24533290.59	49094281.18	43731365.98	19348918.64	7498633.843	154877729	103854992.3	23645194.15	20381173.64	32187518.96	27338439.01	20224393.95	13217902.58	17617384.3	14180148.65	41741804.64	28284849.63	62303532.92	54803794.21	18224704.73	16271455.7	47054853.53	10300152.66	54336356.8	48779900.1	65782325.41	52212374.75	82747492.42	79542162.63	46312209.01	49132482.77	121090.5768	56716.43781	70225.21534	47474.90872	47847.39629	14191639.37	13929149.21	12542485.8	10174963.59	14197872.1
Caprolactam	101395225.2	15605475.89	115891464.1	116613789.3	94834144.97	84644453.65	106901195.5	108403184.5	107194775.7	86614961.61	99496684.82	101458204.4	99203189.7	47409878.37	101609263.2	81174154.52	90229408.96	82966895.08	107229907.8	100476152.8	99421395.87	76033234.03	86444198.22	67714794.31	22941762.15	70377468.01	108056510.4	101891371.3	150851675.2	131122752.3	132356743.3	24905547.92	125144458.4	97615760.18	112278497	87357140.13	81825520.34	74681127.7	99334004.27	78372350.93	50677038.08	29786002.7	44766517.49	33867927.48	31520815.83	51098249.53	51953326.75	48131181.56	56447566.93	46408840.25
6-Methylquinoline	12647384.56	678539.2451	13532668.46	11065619.98	10650998.78	6911668.815	9680369.186	7231977.703	19851314.4	12668925.04	19425899.39	17841479.55	21159611.18	3971437.92	29479764.38	21414537.14	14912496.3	13525069.79	9331439.35	7562469.937	10949439.35	3698539.457	21922113.41	14313425.11	33181100.97	20543769.18	6039599.173	4772266.806	5737725.967	2000835.253	78678207.25	4165919.517	40481080.57	21736870.22	115509052.7	82383544.95	103632504.2	71804002.26	115283213.7	79019303.19	229241.5226	279200.2227	218989.2408	242665.1463	296238.6031	129481570.8	136381375.8	149213160.3	148476402.8	137700312.2
D-(+)-Proline	21776030.08	1365083.07	15799153.11	16350972.38	19138944.34	16277236.18	28819710.01	23211318.03	28801735.99	7360070.113	19501954.89	19021680.58	15717306.64	9270921.523	20379250.84	16125375.63	25184571.83	20941245.85	32419011.86	26975877.04	20426948.78	13670860.93	12978370.53	9881581.514	8716825.7	15116401.51	16835694.44	18507907.56	47847958.37	28398905.69	38029934.97	5047385.853	40176310.28	29298495.73	35206842.88	28026804.83	59945199.22	43624082.16	78542612.49	49383798.79	620812.7023	646532.3992	316953.368	426663.2763	335335.4985	105590060.5	82956015.91	83634697.24	86886510.76	127301156
PEG n10	14995796.92	578951.8387	22978950.88	20194760.13	16285175.33	10247428.37	16585691.53	16258842.38	20603513.7	7948198.286	20145329.96	16506245.85	18740034.46	4747061.629	21154547.02	14036338.34	11129099.14	9808986.772	16484092.21	11516707.88	24775430.69	12391711.07	25432645.89	15529952.18	18631643.23	16003999.71	52803165.63	35993412.03	10475692.29	7040658.436	73813812.04	6030109.632	56348987.96	36552366.55	77899130.22	54127353.59	151108748.3	100051759.2	149670013.6	107222287	4223795.59	4012409.792	4638304.714	3921658.071	401230.9651	18974137.36	19298112.28	16133795.63	14655693.4	16380824.84
2,6-Diamino-4-hexenoic acid	2502769.31	546384.4103	4330331.087	3633522.577	2342062.34	2415212.501	5216732.367	5312627.825	3043765.647	2005523.744	9752899.259	9277315.114	33072478.61	14290735.22	24983504.05	25714945.32	22651183.28	19457166.45	30034526.86	27874372.5	2791584.887	1795166.558	9244232.206	6365163.28	4612492.622	2622246.056	8273930.326	6816700.934	2426940.497	2430640.289	58918290.27	12852491.21	74972188.34	48064879.35	5103516.591	58747701.71	115240560.2	141496833.3	80634624.13	49170075.9	75973.80072	68071.91179	75807.63257	80370.48775	168777.0163	13977121.87	15143730.72	16524462.75	16041980.68	14273149.8
N-(3-Hydroxyhexanoyl)glycine	16206478.2	441537.6959	22332225.72	16667544.02	18305666.96	17023759.18	25330341.23	20840647.73	25710174.61	2681769.725	36265670.05	32955313.88	46702591.72	18048787.35	17027581.95	17196133.76	21526123.08	21821080.53	15231525.19	15082583.1	15182458.95	10382973.31	31368739.09	19069567.14	25656770.16	24317411.49	22967914.99	23308654.54	34863579.11	17696881.94	65323971.98	7512104.965	57688539.87	38165463.52	59530194.26	49489681.51	151817955.6	138163171.4	148614480.4	135628971.6	103853.1691	199168.2465	243578.5364	80961.49099	288907.9634	24408830.88	22132346.51	15403336.06	14130312.26	22649303.27
(Z,S)-pyrethrolone	31749838.31	6837251.32	34979434.84	28940818.63	71364936.48	55537486.52	29722291.39	39018688.82	37311813.62	63195721.69	39118217.02	35246815.19	55404109.03	21932894	53153061.25	42610073.37	31697685.71	60906803.12	30305417.23	40261047.59	46121351.52	59536707.36	19124173.18	73665675.59	57876218.84	56432496.67	65463402.01	42626771	44373591.14	38040476.05	64014683.22	17358275.11	44294759.86	62368026.21	81997838.77	62159297.6	137754366.2	69262480.24	80270789.78	56336370.67	23411312.96	23549765.93	18187078.92	26360980.96	23950687.12	20075657.11	28374276.65	40283905.51	37788977.75	25738445.42
Acetyl-L-methionine	33906889.57	1403959.341	16967820.84	14964706.87	56801050.81	38912699.04	22209935.17	19373968.36	49667300.99	2102033.318	47469395.48	41416522.09	28596203.32	10107127.08	13430333.38	9181825.925	20065422.2	15956478.73	21030011.52	14527026.95	52239269.75	32912217.99	34962319.32	24816618.01	66680270.76	34157048.78	15211130.52	12591102.06	22364726.85	15444625.63	64741520.17	10975475.37	22696639.59	17512530.26	134681234.6	106087727.6	19053201.72	16190812.23	39785794.17	33225922.34	78615.38812	74500.1881	82127.25598	81427.93865	77413.43248	12280320.52	12897356.44	13527969.87	12616679.08	12306405.39
NP-003459	52387421.77	9009736.439	22160252.92	19032931.28	61577619.58	61262167.61	44939180.3	28326649.69	49366249.41	61094299.43	25163120.34	46586466.23	44669281.69	30303005.75	25031860.31	51483470.4	46875828.37	56114169.33	40530248.64	58740719.14	49335588.88	47251134.63	126512792.6	139432607.7	53818071.99	34703511.04	64220746.89	51557885.69	47692413.42	41693865.21	43899520.23	20746550.55	95013491.3	76461198.7	63219761.75	74585250.32	98357189.98	114753642.5	40475698.33	95188322.92	28150486.64	28618167.03	27667903.22	32900317.24	32287449.01	37880785.5	38760548.34	43581393.74	43191201.27	42756074.54
salinosporamide B	3716726.127	231790.4137	3605952.752	3298271.491	9619643.031	7170592.347	5293746.225	4488273.971	8263836.627	3713808.055	4050313.391	3331098.53	5583529.86	3042803.415	3092651.988	2680540.375	80363111.54	67151683.35	26219838.27	24894216.52	2909682.142	2653392.85	4576804.69	3329894.023	1391950.912	3059694.603	9478582.819	11419518.94	7199621.43	3639050.529	24651966.64	4575001.99	120162200.7	84650707.17	24600962.27	25453279.53	147542845.4	122106988	41030376.25	31456020.39	128134.501	40529.86004	76905.59166	45401.509	53010.98428	15345952.54	15757068.68	8237381.591	6581719.06	11690749.11
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid	21961760.76	1255248.573	30412596.33	30861370.55	41283303.66	36469650.72	51885094.2	45525449.65	73010705.72	52946149.6	30991014.85	38162303.26	41688326.5	14877377.25	44215239.92	43544516.47	41186914.71	46034611.69	51055480.84	42503814.48	34147470.61	18523645.68	57136088.54	21805422.79	56284088.03	35566697.37	47253333.58	27254788.81	41535100.41	61125869.86	75552920.81	15538774.01	74130714.21	42732360.47	124069372.9	68354520.12	148166206.6	94487642.79	132378368.9	92369867.47	1304093.349	503167.1252	1349364.136	1138409.491	1245899.4	10442209.24	8675600.506	10389486.03	12944520.44	12257837.43
Crotanecine	12615561.31	566378.7741	17262760.14	13565415.44	13882272	13124823.77	21625219.15	15438148.47	18642604.69	1884714.213	32512678.59	25836785.27	36714447.94	13771136.71	12936290.31	12809917.98	15936578.7	15974435.84	11036590.74	13309525.51	13141018.47	7197687.152	23823890.89	14789409.28	22151972.9	18447078.8	18260559.67	17084616.27	22056391.43	16935179.51	50340853.35	6545334.905	49161682.1	30727167.32	48878674.04	37759527.73	139911822.1	31553937.75	26440779.18	102240319.7	131431.9673	181594.2688	137214.3954	106978.3729	116122.3848	16880304.98	15853703.74	13312552.76	9983006.668	16619943.19
5-methylthioribose	30433264.59	2092952.01	23891854.03	21916332.94	24276457.87	20316630.75	27877363.12	26805851.28	42821205.04	17695335.52	23065273.38	21969647.47	16856096.01	15069730.29	20106131.51	16928367.24	35803612.73	33380688.13	43064507.01	33066060.09	22408229.46	16269647.22	37708166.18	30708025.63	48586782.8	35459659.29	28828678.42	32235211.19	42233242.97	26060065.42	111664046.7	14045844.25	112824037.6	71852713.67	72010065.12	76840834.44	139563420.8	116970681.6	145942887.9	112687387.4	128222.7398	98132.06808	152214.6584	115523.9952	217496.4923	73928790.92	72435643.5	54653765.77	46750748.32	66244198.87
3-Hydroxyanthranilic acid	22248853.42	3671230.864	32285443.46	29875613.28	29606418.24	22591339.35	22362636.57	24759957.98	29483177.66	29942710.35	28198522.99	23544190.93	25290989.91	17558226.53	51783682.68	45755082.2	30121825.68	22368376.83	29583309.08	35103233.8	26159191.2	19339843.2	31274620.61	20985169.48	52463156.08	31183105.52	62923585.76	51063661.54	39214520.45	19377112.14	76746647.94	17512992.41	55851178.05	43006149.85	51068535.19	42467873.07	130359020	109906578.8	102563143.2	80069285.69	835058.9466	99876.14267	789403.533	301865.351	130424.9533	29598463.19	28625883.83	29431312.56	30562789.21	31317885.43
1-Methyladenine	45785694.52	3167280.929	52657828.15	49548506.26	111853534	102426640.8	46198229.64	43524018.01	51198226.8	11971139.08	44853904.15	39895080.18	36426451.52	21556200.39	35485846.37	36425032.68	15773567.02	67104386.5	110618225.5	106127611	39420863.57	32486545.97	39399600.98	31388630.63	29920346.04	36806392.51	41499112.06	45045724.99	109099860	53616119.69	49121227.61	10799811.44	49889808.39	41689160.04	27977645.06	27083315.17	41506395.46	46763209.94	44859395.13	43699589.69	53126.07437	32057.20557	83384.39723	37411.86772	43639.48718	45983400.55	49641202.14	42626735.6	31055255.41	41873051.34
Phenethylamine	27257503.5	1907091.831	34398369.81	34168949.84	25885920.25	27338571.77	48774126.2	47088515.35	54047526.54	55309087.66	39302200.18	44636475.65	45163643.29	23868136.42	32930720.5	52348425.63	23068899.69	19135917.13	24389922.93	17543166.91	25076450.78	21946640.86	46840286.63	33422760.79	36944119.11	28944081.56	35956277.86	40579206.69	28981051.73	22065957.34	94992349.27	18950276.39	106335613.3	68797905.17	130207935.1	111052596.6	100288899.8	71714771.78	133652148.7	113357465.5	11862465.69	549134.2854	828638.3912	307649.415	10028447.8	26281322.81	30796255.24	33391178.45	19977112.5	25995859.31
QV1MVO1R	7957897.371	1191781.936	13779626.14	11764724.67	18264837.08	15791236.35	18870347.47	13192598.63	10270395.75	8209536.004	12619233.4	9810553.93	22092805.13	6526258.917	5225396.914	10475573.45	21730912.3	25576364.97	16581082.65	12703921.63	12964784.22	10378007.2	29629024.57	15553910.43	9445744.514	7547279.803	18231405.21	12100099.8	17300931.94	10462691.69	76190176.19	7373164.408	111401631.2	72624235.52	50339297.93	56459861.32	89807684.83	89555450.01	113043754.6	99958438.17	45874.00257	51788.35635	46930.35053	52598.03924	49873.29967	18600150.35	17909543.82	17279671.5	8441705.655	17224796.78
Tropine	1058241.028	326356.2151	1899464.964	2227168.549	1518029.963	1851667.319	2488516.244	1784494.741	1712523.304	2275699.823	1623779.567	758313.8127	1652193.791	1465293.311	1874721.537	1117560.467	2815707.239	1320551.609	1408219.381	1322736.859	1373815.048	900081.3095	6787585.748	6334010.009	2364041.72	1369776.674	10326824.88	11483076.03	2114612.237	1966123.998	4972269.991	2043664.717	3297158.826	1907830.844	2218199.596	1561272.423	131808735.3	102995977.8	3938622.143	2429473.532	1146962.378	727318.4801	1332636.916	123400.5146	150064.5142	5854732.92	5962682.777	3416140.112	2613361.041	4280749.804
nylon cyclic dimer	4447912.373	275748.2046	126454646	126250875.6	5582468.814	4204135.181	10941215.08	9886314.396	39895594.28	22272730.97	24485928.35	23424171.22	62018397.6	29217892.33	92594675.66	55344847.32	2312633.197	2346121.855	13613440.47	11586334.5	7078602.583	5505193.586	7634809.224	6078488.787	24952865.91	15527058.54	10596133.16	8733488.607	5906770.168	3091697.783	34236790.51	6742988.257	39940760.06	31522535.61	66097444.76	54324185.15	24081726.12	20654795.6	11644916.67	10083154.24	151857.9859	151722.8766	46908.0831	217854.1375	162944.658	7946497.788	8199373.912	8288605.694	9184308.059	7817620.627
Vitamin E Acetate	3588312.022	102224.3885	1894277.979	1666525.402	3253021.638	2143349.831	3213400.752	2690808.945	4697016.945	3618899.385	6842464.636	5571915.77	6248887.487	1994324.942	8768298.213	7042519.019	2252011.697	1315586.243	1666520.673	1464411.659	3371081.665	1768610.605	2733124.612	1462685.024	8294796.756	4228399.84	1135516.482	965483.878	6970677.589	4873476.214	35949790.46	6693125.942	9171988.043	5480157.25	120918533.2	88140681.38	68454968	54430315.24	7874462.175	7770142.169	157949.7307	152274.6415	149763.3009	152169.0626	181674.8409	4285709.787	4155767.723	4321943.352	4510721.716	4626898.857
2'-Deoxysepiapterin	11591627.77	847972.8203	17926768.26	14939368.06	32688996.71	20900925.65	23460667.29	20798396.4	32819600.69	17843448.55	16232894.09	15019954.96	24611651.47	6060885.145	21036696.48	15114518.06	60734805.73	41699633.42	39613294.76	30665382.83	21051169.13	13179643.88	19189918.13	11475567.25	16419643.52	11081030.63	21235212.1	14140972.67	21016633.52	15279084.11	78008577.02	9129042.791	117191360.8	73672493.6	24843825.26	15930945.13	39321982.75	26978072.67	30720258.97	20412708.52	53931.56266	35664.21553	57500.26911	43916.77991	41235.90584	787418.2464	521904.6642	444557.6703	542617.1034	984001.2969
Ser-Ser	13348498.37	421789.9368	2964370.506	20285777.04	3622499.368	6940889.713	11338329.76	11481745.92	14539782.8	11414323.59	28272148.16	19728161.24	9638259.285	8109283.216	18936532.45	16131773.5	18505207.39	18748488.62	24018085.78	23485333.88	7465180.874	6344603.143	5937030.635	3004055.15	3361202.625	5874821.111	13086795.81	13859030.59	16859645.87	4927116.747	94046995.44	1539133.198	81984419.48	60692843.44	43063105.7	28011327.26	66883418.41	61623532.49	82734631.07	73488757.95	191228.1341	81575.44455	207200.9541	86738.36488	100746.5578	7486684.261	7245077.136	4059160.666	3116817.011	7178951.835
Aceglutamide	10662103.05	192723.4588	13770968.89	12040371.01	12589241.28	6164767.786	12401309.33	10770598.25	14613709.52	5206528.458	36715262.08	27520521.53	39201084.14	17751712.18	39423498.57	34541308.74	40247157.63	30559960.39	53238958.38	38792684.37	13273809.12	11607331.37	13365058.44	10173134.51	8758781.439	13390145.74	12027714.2	8308958.399	6942767.914	4298135.161	99728894.66	11609879.04	91600381.21	56478349.78	74289714.06	63665384.1	109030818.6	84235037.11	140361747.1	120080295.4	105360.0448	64847.53769	108799.4481	71085.29282	83586.90046	16402243.75	17429222.85	18092092.56	11716818.02	17008267.89
2-Hydroxyethylclavam	7172639.856	3605818.423	11325326.43	7518892.422	11424883.29	8118294.571	5568678.831	10914878.16	14564847.97	24035047.58	12708972.13	10674521.6	21211396.38	18429770.11	34368511.28	41034442.1	12227563.2	10060916.29	17154126.68	4598038.917	1034819.39	10861832.65	21781893.14	11511839.17	15916309.01	39383802.53	34386551.57	21802560.63	9995370.29	13208075.34	32846111.96	2720582.651	27977512.76	20975241.26	54273431.87	118535948.5	97045809.04	80694602.29	95373769.92	4922950.844	34162.52884	29855.63383	202236.2806	138258.3621	138773.1021	8493691.724	8666014.928	10229388.85	16647497.93	10117696.33
5-oxo-1,2-campholide	11778941.66	4952196.787	62641152.21	23927177.57	82797962.35	58276548.94	18913521.14	14951192.37	15857066.74	62361771.32	56303719.45	53634305.14	18619303.72	27356469.87	35454526.36	48591753.93	20389647.73	55096394.03	16147921.98	36004448.33	62978826.88	45201017.6	122449155.4	83037585.97	51428197.31	45525577.2	18088221.6	46326195.32	52042947.49	39167399.43	119445358.6	28865063.11	94641403.08	85795243.43	78119815.38	89172496.25	86549016.88	99512883.1	86913995.5	101083694.8	1055358.615	15112751.99	9653661.436	20000632.33	495274.1929	10598133.81	20870169.64	35661777.03	32572388.06	21358899.01
N(tau)-Methyl-L-histidine	10818770.42	1604226.474	17319810.03	13184204.36	19326247.21	17777139.85	29826205.27	25513526.93	24955933.63	11009684.44	11460678.66	10073660.45	23862076.38	14900421.54	26115046.3	25864373.71	24695551.96	18696810.42	16268301.89	13436764.2	16438645.03	11757550.86	27244540.7	18904623.68	20852269.14	16224088.87	42028000.99	36179009.31	25576351.57	12459273.74	75120341.35	19810887.91	94977970.45	74602188.72	113465352.7	78720851.62	116394723.4	84379619.62	105733430.2	69317970.71	38828.46882	33883.52742	40227.17779	35625.18767	36405.14758	24071901.25	21378939.95	20499518.08	20524583.71	25914644.93
MFCD00053704	30803994.05	7752567.73	40801320.81	34604604.75	53270422.94	37773942.27	40347604.42	31612763.6	60675245.94	56735470.54	38924699.97	36600642.91	44862395.81	23620590.15	11421466.11	38901344.91	52248450.74	50351241.02	42410340.85	36533061.55	46207243.73	41600230.26	117082159.3	80978838.45	43550351.93	33291342.31	48935493.95	41362629.19	40083758.08	38920964.91	104733700.8	15735573.32	76122074.75	76992320.78	39657362.64	71920008.65	87895087.41	81064412.13	41730898.65	71613285.44	15543013.25	14280291.88	12280692.38	20428454.77	12531675.08	26529500.8	28647959.85	30621535.89	24334823.51	26291365.5
Hexyl 2-furoate	47156121.7	6548921.252	54162113.2	42621096.82	59717295.91	58968137.74	46769110.73	50040177.76	69401169.08	49053246.36	58322797.94	42121756.18	57711451.32	23861854.25	58839950.26	49586114.4	48118614.05	49598286.93	62225291.48	37910482.01	57013919.08	46786806.87	63502853.43	89908207.36	64764715.21	43325884.05	54489715.18	45080207.36	45234634.59	40416099.37	75527389.9	30515192.5	80860477.11	64299029.94	96839319.76	102892466.3	115246340.8	93460604.36	109347297.7	65798141.74	26587837.54	29522501.56	25176620.37	35547162.59	4185071.453	41303611.67	39261770.42	39054433.77	44019961.06	43153260.56
Adenine	96381711.39	12397036.81	56353007.26	77137840.28	10355662	8058698.051	102263391.2	86494032.44	73309908.24	54391832.59	51782712.04	65999484.49	90550749.71	32139542.57	56828739.64	46781951.16	88651598.86	72701204.29	49030030.99	46843995.63	64495407.68	48024250.73	110057646.1	87097471.03	105323696.8	74711261.11	62322531.73	60628205.09	19566972.58	11809412.59	77059910.94	17421592.75	62346342.75	63939095.44	98739911.29	102252519.9	86779340.47	78576728.09	68755586.65	86965560.72	324372.5942	405142.0851	404183.1467	339801.6652	49118.29606	89957222.66	105599590.6	87957799.66	54663961.17	63495179.06
Triethylene glycol monobutyl ether	57065907.14	10977073.18	62091363.03	54314222.46	54957559.54	38770790.61	63785669.87	63785937.52	47848168.67	35897144.02	45003529.15	37096364.8	58388946.93	28574357.14	50401018.65	35162403.03	45326299.23	38100818.62	64972789.58	56477812.13	42605771.2	34382692.04	47438032.72	40010967.37	40727719.03	24482114.19	103868565.7	82182502.29	70066564.68	67159873.8	96870318.63	17740281.78	116803631.8	87453176.66	95164918.43	67205416.63	60525033.57	44465477.55	79658972.87	63640752.55	3963651.589	4280639.027	3534498.667	2736656.369	6140490.134	4624984.771	4447104.047	3933492.674	4668540.535	4264177.809
LNK	9912148.386	293817.5139	8371642.358	7396451.73	6562659.909	3806185.239	5684593.771	5063974.916	7818767.292	2682557.589	20439565.46	20389650.55	15291122.17	5513594.884	16861944.65	13032515.48	38938268.53	25236914.87	79303137.18	64508141.6	16317768.4	6607801.816	4191073.187	1987945.622	2403923.11	1469534.053	3040336.24	3021214.408	6071059.731	2927993.2	90787104.32	5539367.477	56597810.78	29295343.48	14022178.82	9836321.769	22842612.68	10655862.04	27262916.42	24031665.12	41721.3348	27144.06512	151733.5254	92706.32713	36482.45234	17663662.74	19475706.19	17280849.57	8942606.105	16714554.46
2-(Diethoxymethyl)furan	44014948.29	10676764.23	49632326.59	35947314.44	50396370.62	45963529.71	34653619.87	20396993.83	33702984.53	37632167.19	44259837.47	38533404.66	46285827.81	25616175.74	51142007.46	39849060.17	53610588.58	45092432.19	37446984.66	29271190.5	54724918.44	38809946.43	106384074.3	108404121.3	55082040.14	34933796.25	48234995.39	39585804.71	25079172.47	15863302.67	53209575.07	10588971.62	50246002.04	40369265.34	58685580.43	46417808.88	44351136.5	47173928.39	22633642.25	22548871.72	45188734.26	42098637.04	41798150.4	51912607.18	49961141.79	47447183.24	49088376.62	44126532.87	42386180.2	40645174.48
Oxepanone	41454144.51	6873922.037	42200993.55	37235709.66	40344852.67	39102161.08	41508142.63	23540476.16	37014145.76	33709648.69	41527815.13	37190996.33	66073396.88	24249994.07	57586225.16	50967511.87	55287549.96	41583306.56	35855298.07	30800082.93	55384135.21	39109672	105973319.4	89927360.09	56290865.96	42149777.38	49158907.24	41633445.3	23531656.24	21462052.48	42432289.9	8013506.679	49899790.16	33551270.96	46575689.87	45693671.87	57098524.91	46918260.67	18761868.11	14802920	49384612.6	37255470.57	42562772.04	43286393.21	43889723.28	46049799.26	45477434.06	45950545.81	46218420.08	47039767.84
3-Hydroxy-5-phenylpentanoic acid	9533082.833	249116.8951	21413124.36	20457556.96	36590745.28	12118217.95	36466838.69	29508010.3	59696584.82	45780315.25	20443123.24	19441870.76	34101259.1	7673788.236	46304348.13	45706909.67	18990427.02	19120554	24631380.12	21417420.21	46258251.2	4598681.16	29374483.4	17224904.14	37892023.33	21798672.57	25964776.1	21081407.34	30394760.52	39432825.04	67193734.58	23284549.12	53997967.34	50006832.75	117803301.7	70817051.55	123166756	96049089.28	146664286.4	83921262.46	1842607.473	991055.3763	1338730.266	842350.147	1000274.334	9649545.516	8556365.334	11840204.62	13051121.51	11047964.96
Val-pro	37945780.06	3639679.776	37781984.53	32352240.79	70477560.47	53237014.01	59710351.05	47908351.65	57553818.11	47965589.33	40766182.63	36185979.82	80147622.96	21136328.29	15952625.72	9585408.113	91397464.66	112179118.6	46903716.98	42238308.35	21841938.98	14051317.22	64834715.23	44268299.07	98653954.93	60030156.35	14257241.78	11049022.11	30484254.49	27662460.73	50409085	6699453.171	26266706.94	16685920.13	79156548.05	62751009.69	21909731.43	18107658.01	62314621.1	61269173.05	401700.8721	323199.7718	553034.8495	538400.6439	501325.7087	21186369.93	21691345.98	15509230.42	14756346.5	16311681.23
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate	9471481.792	191540.9051	18292111.69	15617637.48	27745356.67	17135249.75	40180659.45	31941985.03	55145816.2	13220667.74	33752621.3	23509691.78	99252697.1	40401640.31	81999423.8	72610825.08	66007945.12	58593998.02	62633703.53	55544726.3	51269209.71	31845433.78	52668754.74	32842632.15	45433775.18	32022132.53	38212309.04	32548335.78	35606104.39	7243951.381	22802687.66	8770501.269	70989609.85	26692963.98	56456064.56	40425077.74	87581018	69314402.9	84943100.98	65971731.95	164933.327	215502.0526	614976.9742	262211.8355	125943.896	22159547.68	15997310.56	42323993.72	33836014.98	41094514.85
Clomazone	244957.0705	90750.40841	500025.0091	413296.4394	979289.1716	400261.6459	245580.7894	220762.43	2852504.297	3078476.852	2901894.535	2264274.78	253375.6166	144672.7327	322884.0758	494243.4324	258460.1242	216286.9807	22542282.11	22761784.55	3707675.126	2234673.905	419234.783	334622.937	2155991.572	1933150.557	10266478.83	8819704.34	2369201.425	1809907.915	44379994.74	8880314.745	61543722.93	48758318.04	420720.9549	714374.4738	85879232.34	109723755.6	388218.2773	336897.8061	178462.0516	127216.5023	187124.4009	161485.9758	121342.1922	6180649.975	6454581.907	6261494.426	5314479.732	5800613.134
N-Phenylacetylglutamine	4236414.548	145978.8333	4750043.004	3947222.674	8969482.28	9511972.225	10512583.05	7978315.721	15589012.94	6822877.459	7419312.928	7000876.049	13696388.83	4525383.683	2420377.483	2812069.187	15801252.96	16247114.87	16995415.47	12015929.73	6011989.897	3187255.496	18438477.9	4175317.863	6347427.463	5857790.809	6066222.062	5012122.844	9134739.227	2807759.383	90119766.69	4765034.366	91093731.29	46560616.65	40725770.55	41244638.33	86008004.1	60789348.78	78070129.92	53372901.77	47446.17205	30118.59746	60860.45679	34388.29234	48330.86969	9855994.342	10469666.78	8578403.538	5773424.333	8884919.974
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid	35412275.05	4996584.614	26103824.32	21867181.69	74168207.08	55703596.11	57730317.98	50065902.74	41269779.68	32083469.86	24807828.61	22125334.55	45427544.83	22354124.54	32710760.06	24015950.96	52867409.15	45936888.4	62413817.18	49446050.2	34569015.69	24478644.59	54230792.29	39333914.11	51673571.55	31368711.47	28417032.88	21498722.55	36260572.73	29062781.81	65802184.93	14198841.59	24520982.96	16868285.35	103398194.4	77490905.47	37743819.04	22730760.84	46679617.84	36819779.25	18088814.98	16162519.57	17356969.95	17389866.07	18038856.59	27452160.49	27845567.81	28105063.56	29734236.23	27267852.2
DL-Homocysteine	54644617.09	7091400.929	42089579.8	45104572.11	10605308.44	7998573.573	39739994.04	39739088.44	34621887.2	21013037.57	61814702.02	58329713.86	39489922.1	21036723.54	20130083.52	24594508.85	52165372.81	44839607.57	33440797.02	27228998.58	45235828.17	35837212.26	50953095.26	44041834.3	27578502.7	26163284.16	30774787.96	33371913.74	51885785.57	35652126.65	91872054.07	16185421.77	100278369	76130456.53	31300814.27	30573356.05	63793006.92	51650737.74	23802763.95	26667788.62	144697.7406	126482.3312	154275.2604	136966.6787	128626.7775	52469160.25	52972510.06	49148896.23	44070904.55	48993131.19
Panthenyl ethyl ether	45916189.97	11169012.52	52061747.95	45801150.94	46275238.29	33750769.49	40949760.9	36466883.3	56975445.48	42440819.57	37051962.86	37572545.91	40462604.25	19333181.65	55438119.9	44442034.08	40318184.31	27837045.44	39074161.66	36748837.95	45926039.12	39642211.6	57134338.65	55598300.89	48844074.31	36585834.12	101319563.3	80729067.74	42769279.3	34564920.53	65296318.24	11088506.18	62954581.31	45288094.8	76135493.21	54617226.57	72290266.23	61529798.48	74114944.4	56053027.67	19223923.1	20121119.05	21501878.55	21295462.85	21788394.83	21994420.85	22126855.63	19764146.13	21545883.2	19664800.66
Acetophenone	18901214.52	2693563.916	21031757.75	17215657.86	21683322.37	13887884.36	22261127.32	16855406.66	16626794.39	15163613.23	15565258.18	16036531.81	21716240.03	8934936.183	19054190.26	11816354.17	19787226.58	12228875.71	9928728.78	8596127.521	23423717.36	15468392.71	19234992.17	18141218.86	27643580.31	8814235.011	22567929.29	10774820.86	10714250.34	11662305.78	13428306.91	3579585.481	33433385.63	12239883.42	38630726.44	24669518.67	27792388.56	28463364.7	103184523.4	79817899.15	15844886.65	13407513.31	14900438.24	15102360.83	671833.6034	20062824.77	20619513.45	20691405.63	22906553.22	19459357.05
Gly-thr	7106920.817	371373.9698	8760256.546	6140821.415	9483210.125	6875064.896	8801987.346	7428458.578	6940755.093	6084519.996	11963030.86	10841361.5	9320567.08	3027732.961	9411376.653	5019915.92	8715288.349	6782805.146	9518128.329	7362762.199	8725767.765	5297567.683	10816162.11	8321964.063	8157160.678	5226204.163	7078704.179	9074069.61	6346204.556	5280730.884	38966177.57	6641833.867	30677537.69	16402067.35	18220765.77	12734564.84	23538836.85	16157617.78	91577699.87	68295912.51	47504.01191	48303.58782	46209.78758	48555.08761	46109.88322	3255005.011	3314152.491	3453329.501	2660500.758	3272028.523
(2Z,4Z,6Z)-2,4,6-Nonatrienal	38314990.16	7005598.216	43365128.93	39001185.86	47141366.78	44360178.23	35267266.84	32439576.85	44797423.61	37908719.15	40268813.46	35043508.62	50065491.63	22140786.41	39827565.48	41800079.39	43522514.46	39950258.1	35475959.9	31274785.67	60062237.85	33399526.07	97252748.52	71190262.35	53569111.88	33289610.45	43526514.45	35742977.78	32884034.73	32938622	50236585.69	13645486.89	63883318.18	44115842.31	58996312.63	58055204.31	62142392.73	61514901.04	47129988.01	38217240.13	33623606.85	30699663.21	32848519.82	36921752.1	31835548.42	39941266.18	39906810.14	40246893.25	40823742.1	40275192.95
2-(3-Hydroxy-1-propen-1-yl)phenol	10330086.39	2072438.496	19416846.7	19158941.99	16020931.75	7542464.892	14738519.39	13163384.05	12013287.52	12289119.7	12979784.55	11823820.66	18331730.47	7039176.624	32043848.89	6445377.056	9756590.308	8854441.978	11311569.5	7213640.931	12330646.4	15989002.43	12510661.23	15250119.11	52767228.58	13546061.09	18676075.07	7864109.197	7144276.348	14212478.96	100981943.6	10092854.49	39286353.01	20674428.68	92046981.16	21188954.16	61243298.17	51051718.62	74130267.38	36097823.64	373587.6448	902543.1606	722157.6364	847891.8406	597414.5329	9192743.275	6740415.048	6504235.924	9830332.817	11512867.61
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine	6379027.476	5664907.454	14931707.78	13921772.35	7515670.296	5340080.549	7145792.481	15389222.36	43830740.54	24473356.99	15001418.09	15578109.34	7517231.503	1991144.515	8833495.246	11010313.39	5837902.252	8178268.605	14888384.75	16788268.04	12696430.19	10176296.72	3583502.551	6340276.499	8196863.921	9759937.252	8701086.686	7950062.835	17089835.06	7738124.895	7544132.854	1012416.533	12942308.86	7827231.79	8996268.676	9959076.179	118972198.3	102863770.8	20608299.25	21025108.41	2160464.333	1984148.808	2650593.954	1741735.52	1548283.939	2993886.301	3123660.869	2767566.821	2831766.085	2839519.004
Hexanal	33949658.63	7892669.021	43014977.44	37863420.21	27438997.13	23700532.72	25832764.23	23585187.74	32388304.03	27856551.32	26893168.43	21246769.68	29590495.54	11668242.24	33085682.61	26741516.63	22754124.03	21093234.96	21430311.31	15950555.78	29670694.25	21308286.39	44052516.22	34727189.56	49094529.39	35836940.58	97722418.77	70095355	30616473.41	30767711.14	44837963.8	11140002.78	47936497.79	33994842.78	65436055.55	46740029.57	42689229.74	39188314.91	50928161.62	45469965.8	13564858.49	12119227.45	13542352.39	15414025.28	12506578.35	14959189.07	14717067.27	14724139.35	16736151.94	15074227.03
Tomelukast	6378015.472	216421.4692	6040693.883	4936376.568	12295079.61	9415724.584	13667917.01	12538397.28	21990482.46	36294694.05	7227731.47	9420088.9	7771327.474	2562729.663	14587369.35	8479731.243	13186747.72	11683982.52	20382079.71	16914216.06	13420958.69	10108635.88	83265142.7	58635658.69	10448671.51	7578865.232	7918908.894	6582211.212	22656154.51	11974238.57	10772490.55	1882183.665	11642587.34	12369052.76	15524214.52	12281154.8	19086868.68	24486088.4	22839155.3	21065776.49	7599769.151	164305.8072	231066.3581	162596.1066	459154.1089	2808440.889	2810630.386	2260184.683	2578037.072	2570225.931
(E,E)-2,4-Dodecadienal	13004574.35	855625.9022	12853924.33	10384412.84	19009057.63	14912764.12	7152280.003	7217318.037	24595702.09	16424750.67	86647352.54	74770443.37	15063344.52	7085028.963	58337839.42	46361828.53	18338082.61	13037241.03	39534657.66	25916925.79	13592431.46	8774807.725	8947115.184	6883403.019	7930992.168	6121711.376	17134188.47	11462236.43	7190406.693	4344771.171	10938319.01	2153105.305	30069787.61	19432286.01	24463546.6	18653592.85	98718736.13	78186903.37	13817598.25	10962009.95	10791630.12	9718405.49	9380502.548	10247786.23	10018370.33	20631153.62	21870844.99	23761902.8	24697273.26	20956339.13
5-Deoxy-5-aminoshikimic acid	20278958.01	1358157.329	32009035	29457525	37583032.21	34339341.41	28469220.27	24385861.23	32350927.48	6896096.81	25184054.77	20776650.75	33324274.5	17276353.8	37005078.67	32329717.46	60939033.35	52642963.42	33623406.28	26244884.57	22489433.82	16874051.32	30378998.94	21672086.2	26399827.28	20818896.85	31754623.69	30987062.61	34769660.9	23307749.91	80253734.41	19053183.57	78953839.75	59124342.96	75918553.53	64692486.67	81048752.65	72875680.1	94174849.39	78862446.31	102506.1174	58996.30747	134835.9492	105396.6979	133814.1683	17346093.32	17643436.01	14480185.43	13884344.89	15601331.25
3-Acetyl-2,5-dimethylfuran	37365524.89	8396567.895	40228969.38	39717777.19	41392350.17	37236056.26	24023439.11	19357221.94	36591168.68	28721555.11	37216268.32	31457128.51	38316967.14	20426326.92	37547866.21	32182186.33	43314279.51	34258061.07	32960945.27	24972250.73	43732731.84	33156966.17	96784683.27	86199907.25	42236367.96	30721300.75	45336751.64	36534905.98	23771756.56	19608135.01	37281336.66	6382069.151	52657386.27	30076007.19	31297849.84	39726564.42	43096115.73	41474420.04	20043007.76	19146929.09	40078565.68	35095281.52	32650224.27	42058033.19	40182767.99	40129352.62	40401938.81	36061857.04	40616449.98	35445648.83
Ergine	1222390.117	71367.65105	4288115.756	3434512.24	1445788.451	1384333.225	2217196.949	1846163.774	1685079.764	542246.1256	8496596.782	7180303.846	9102077.619	3677433.745	10816923.56	6293191.327	6304463.285	5732172.262	7006316.164	5303644.034	1151609.135	680985.7748	2616240.547	2012027.34	2791586.232	2392593.046	3556144.498	2034547.882	889244.0289	668705.6303	102902790.8	11288985.25	68232724.37	47589211.76	36877718.12	31882754.16	51481589.42	30816526.67	30536638.55	30472503.04	52718.94008	933821.9401	42959.04189	44196.93441	82083.78367	2468546.366	2601511.542	2703463.566	2492385.152	2436828.006
5-Methoxybenzimidazole	7648115.373	383989.8452	26467669.13	23385100.36	23925236.32	14779280.33	32918509.21	29396633.36	49595023.61	32438113.87	19023635.93	17411532.83	33659141.56	12320770.23	31576279.46	18834949.99	24197763.75	16832321.99	15636660.86	14694335.81	13392457.82	9441377.774	33315258.14	20398790.28	33583392.42	18432874.06	43491286.92	29276606.15	31383526.81	23247366.26	47015245	9349036.702	86316629.25	61248153.52	62802324.25	57888387.4	83405123.98	71476702.31	110041969	98286541.48	203452.2472	125101.4701	220014.5124	112882.8775	114180.5789	7499981.59	3306438.028	8094458.838	9455092.378	12808442.41
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine	33773289.85	6838011.775	50840668.89	42681742.99	42683894.24	35010707.87	36018823.75	32093501.31	39670861.72	36581531.8	32597231.25	31665150.95	47437270.12	23711979.99	47670033.16	37791682.69	39822550.09	38275392.63	33813266.55	27397431.2	60206359.34	38028522.18	68431354.54	52896464.24	49874087.06	30943034.71	69658335.89	44500431.05	32258146.81	27346929.51	72426752.42	25942703.55	91183797.49	70633215.66	70789059.14	55034763.79	85515933.59	66966306.94	94122813.14	80496414.37	24356918.64	24443762.02	28825975.99	27994487.03	27060149.75	35606266.14	34807545.44	29844466.19	28599129.97	32474011.45
C7-HSL	28846146.84	2509658.59	14304770.35	19579381.61	27153891.99	23738971	41290938.94	29432280.2	33180761.25	35413859.09	22049859.04	36330880.13	37845569.1	29520300.09	32151779.99	18181008.82	30695490.64	34267171.91	43652483.84	41605101.53	44608211.61	52144291.61	102433728.3	85189506.76	42083953.05	15854777.93	47033004.25	35002700.12	34052925.78	3640017.607	66075209.54	26749076.41	40039945.7	56201232.17	36482040.2	18805976.22	37962455.65	74125644.53	76894700.35	78551771.07	17018604.45	41984813.59	16439251.25	27013987.79	3525321.856	27836782	27264399.99	26567970.98	35086362.01	29761592.2
3-[2-[(E)-[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid	697971.9091	90434.85295	447385.1985	418148.9341	91616894.5	63530701.17	838836.8264	1098841.802	5075241.732	4519555.617	8805443.29	8381115.59	702772.5569	230296.0999	474311.5202	400153.026	68684599.96	52911837.81	454651.7098	343981.7046	1622070.899	1523445.768	506708.3624	422058.8903	25378913.43	15225326.96	612690.5241	591742.7042	10179869.13	6051005.291	1007636.363	278517.3283	911333.1746	625756.7886	1084859.552	780255.4987	888793.6718	767151.9999	1066920.765	874653.8937	65544.11014	306907.1716	65267.45023	65134.65469	121696.9345	4131946.098	4414768.623	4085422.688	3209035.562	3484186.432
phenacemide	2512245.056	156630.3794	1388157.191	1327922.705	813265.5039	707391.682	4394436.911	3941227.478	960586.6554	539396.2615	912757.9536	750014.8783	1851919.632	534245.6755	754028.3681	248993.6656	488242.8931	247545.3247	907065.7132	792108.0462	1859418.817	1353871.249	4767983.937	3110344.305	1523618.597	964414.2361	728886.9178	576349.7792	1030891.087	804126.2861	1954033.262	297003.2529	3294286.547	2772001.682	5064848.095	3328284.512	5402244.618	3054982.757	87044463.56	65503982.1	43696.92402	40106.76202	43670.37806	42012.9929	41086.69453	2681533.829	2693341.22	2454882.839	2058089.822	2382599.065
1-Cyclohexenecarboxylic Acid	13769977.29	1950513.67	22879276.86	18335171.67	23617192.27	21629797.15	21479854.3	26155737.62	39935861.74	56477474.24	21986424.72	21525395.9	19724122.33	10898971.05	42477177.29	19049710.53	25043268.96	22772877.06	27230578.57	22709625.02	24719519.82	20538111.25	30231727.63	16082687.12	37702266.17	20138077.23	32221516.6	24919571.96	20612473.13	36052171.97	76919827.94	20390150.06	65879795	46282950.62	83117997.62	82981229.56	72796909.4	80700395.9	96555418.64	63551240.28	1640301.18	1418869.76	453222.8722	852810.3331	1049654.69	13225972.97	12215399.05	15799445.03	13129074.6	17398194.23
2,6-Diamino-4-methyleneheptanedioic acid	5996653.391	1051038.352	6836656.564	6770392.977	18435086.06	15776452.52	19877809.67	17017715.29	15029371.95	798562.8061	26800571.56	13583592.16	49848818.21	28935586.79	57809450.38	60162885.67	92880115.36	77916174.64	69354618.37	66209142.34	12517207.64	16782372.37	20642040.31	16675764.24	21999343.07	20557349.39	34262058.72	29871627.26	16768107.86	18107278.93	31293565.5	5309006.698	38215241.78	33348263.44	45197771.48	36241116.64	45247837.97	34796822.2	49830285.8	35727531.02	42217.99488	27926.03957	39751.63538	30070.1391	32001.65981	6815017.535	4640816.282	5996922.995	8178413.524	9712207.708
Indole	11725304.67	388358.6051	27528065.24	24174126.14	16230720.03	11517008.4	23260988.74	18248603.52	32426318.91	21926123.98	22259410.01	17012451.49	32805528.58	9791282.466	30675844.65	20546605.61	12172849.51	11412797.87	16611199.46	14004105.31	19702643.11	11760387.04	30697591.03	19526064.7	31176403.91	21998496.88	35784482.5	27351206.29	14076292.86	10426740.2	68786621.16	12997051.95	43397678.27	35599070.89	87764697.68	74420908.68	74062937.32	63474892.99	97216353.43	86287711.26	248118.5315	101123.6067	250372.5017	90209.53654	214956.5109	14155119.21	12954966.57	11806631.01	12544673.67	14394837.73
NP-004036	11529412.3	1452853.37	18996844.13	14163148.17	28278742.15	18114215.6	39879078.5	23657896.09	40979770.35	27464606.17	17808454.25	14593442.83	26142184.43	15116394.61	24299427.38	25709909.18	39777804.18	26928681.68	22932656.57	18172454.45	19582356.8	13746437.47	18223148.82	3635334.929	27548254.37	26953774.23	33214705.77	28657052.76	23054144.36	26696906.9	54837160.96	15910046.95	43370576.54	19824635.4	92936434.31	59945888.76	65973393.86	58632397.43	68269716.94	68429516.85	1977629.945	840813.6506	5885253.153	1166907.509	1649961.375	6912412.458	4841871.035	9549176.838	11237165.3	11242515.6
NP-000919	35742555.98	7228810.193	34897507.35	30115459.7	44812659.44	39636123.35	42469114.4	28217935	47522663.69	41191292.13	39201958.52	30040641.61	35824994.98	24379451.94	32847597.22	29232309.21	40379146.77	38423290.05	45232452.34	37528591.41	43773860.63	33031362.7	87703975.34	74344371.86	45645079.51	37768558.21	35013794.54	34409868.11	30107481.34	28995772.2	44845817.25	19163910.47	52719162.08	33929470.88	42668122.81	48012267.78	70291407.99	59616003.54	53450800.06	38636477.95	26242976.48	25015203.66	25878360.68	27951616.22	28719641.69	33374973.3	34285857.16	31358692.93	32682238.08	29608197.01
indol-2-one	5856539.906	264135.987	22543079.92	18886284.38	19048274.16	10284892.89	30807122.68	27446175.46	44999203.9	28803438.88	16482896.54	14642200.71	30782906.65	10995015.64	26284019.84	15240098.3	22161250.32	13918539.36	14265813.33	13046056.33	10321490.31	7117764.031	31189490.75	18697736.28	28474329.55	15125105.8	38841655.04	24551954.55	27724464.83	19891509.68	43074454.74	8536327.534	78319488.99	54554185.39	52427142.6	49102168.16	71124154.62	60135679.16	103046565.3	91138711.48	140422.6421	80284.70044	143666.5294	70088.90532	68939.64616	6828488.009	2547876.382	7392471.841	8520972.448	12069668.87
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	5629070.45	119710.3323	2292553.346	1767840.54	13344766.99	10931526.17	8945854.883	8051798.682	4331077.435	3067660.027	1817278.968	1263881.046	12675129.51	4540399.219	492046.4904	443540.2249	8863515.706	8667466.097	35003341.41	21366395.84	2675258.091	1446469.906	3054024.258	2443656.729	13096614.38	5041232.656	943865.8514	572231.5586	2201541.742	1253968.084	918689.0224	164773.1393	636120.6639	62981764.33	86362742.46	2462589.383	5874335.663	4535604.771	1701732.35	1659099.068	296608.2505	367626.8952	294693.9318	335493.1365	306703.11	1852174.013	1675062.36	1937677.705	1886608.029	2293734.856
(3S)-3-Isopropenyl-6-oxoheptanoic acid	25927052.16	2734246.127	35981842.2	28504932.99	86899728.43	51388834.7	46079944.12	48568925.46	24398598.09	8522246.359	20287308.36	19042862.67	65807842.85	25824093.91	21960695.52	26770059.85	33716140.08	32739633.28	31046411.66	16911509.39	20203951.82	18489396.7	49666198.36	37758306.22	20726803.75	16774247.35	26076479.03	19086674.02	40121869.67	42144191.26	32823489.77	13489471.79	53992342.31	35475897.18	31143771.21	33778282.38	35086783.31	29883599.27	61904046.02	54105136	3532777.759	1135679.603	987802.6558	1300689.197	1228522.682	5477174.707	4441331.098	2553173.054	6493488.985	4628545.759
4-[(Z)-2-Aminovinyl]phenol	2594621.09	280689.4163	1707086.924	1936226.173	1775972.894	1159122.188	4982249.83	4150774.079	1828096.461	961176.5535	1280983.147	1132542.482	1923489.393	758494.5438	1220607.307	947937.0253	908990.5819	1099437.5	1262817.415	1217538.394	1644695.286	1525197.762	4223746.265	3397020.734	1818438.888	1398963.371	1511896.861	1206909.769	1777461.396	1322717.769	5860407.473	614078.557	4677021.018	4067232.457	5027708.544	3505080.151	5497773.426	3345813.369	83587237.45	57718564.35	46374.99604	41418.21643	46710.53702	43847.86688	43358.43044	2743241	2723736.848	2715482.603	2965475.534	2763423.454
6-Aminocaproic acid	35499033.19	1187769.244	47379227.59	38337826.36	37044013.38	33692421.59	42422055.32	38179297.23	34039233.64	3738440.729	40122084.63	36065417.67	36164555.3	15073588.01	31695800.89	25565680.48	33657942.57	27231431.38	37979568.6	33510219.17	39757715.71	23721865.95	50989000.26	30204259.34	33608171.73	29869271.26	42153786.37	39338646.06	51667648.88	18848540.29	72471506.78	14097554.78	49970720.72	47092387.39	51669728.42	39871267.66	58263748.3	51771152.62	59354024.8	60601297.11	929688.9914	33306.60448	905924.1913	622065.0113	697947.2948	38857285.07	39849348.99	34606202.09	30299917.3	35692086.23
(2E,4E,7E)-2,4,7-Decatrienoic acid	46422792.35	9710620.796	48412915.34	33112210.15	66399031.43	49653149.43	48051898.86	34640951.91	31725691.12	69621244.39	44925968.55	39064004.53	55688804.31	29733577.52	40990646.5	37095381.27	61100186.28	45491443.61	47603256.23	49782598.4	52691994.79	35967938.95	84046113.78	70417569.92	54218052.6	29473106.96	52055995.79	42874476.75	30453523.16	25136957.67	46968604.95	10461345.48	54943073.98	30663368.87	66039685.96	44385985.03	67740972.96	50292529.25	33133949.23	32345637.01	39305867.18	36348041.99	35661179.17	41164694.61	41332790.13	45806587.4	48187436.71	44250809.09	46583311.34	39446458.75
5,5'-Dihydroxy-4,4',8',8'-tetramethyl-4,5-dihydro-2'H,3H-spiro[furan-2,6'-[7]oxabicyclo[3.2.1]oct[3]en]-2'-one	10085367.06	1069692.418	19180910.33	14906476.5	28983081.68	17916544.22	26981367	19390642.1	36236104.63	30795034.56	19954643.08	19515605.49	20345309.55	7163695.362	25525500	19965122.82	30055366.58	24211607.4	23970828.96	14004303.68	24988692.64	6880008.847	22465690.71	20785366.88	27257774.81	8032340.396	25170302.35	19048784.64	28976137.06	22950236.06	73238846.12	13375210.31	47080614.75	31163021.43	60408121.61	51625455.3	53243334.96	43936042.04	60162347.55	55289097.53	1617611.136	1754790.451	2143211.674	1271615.671	370824.9889	9834519.626	10276620.18	9563278.718	9580217.898	8927060.114
Aminolevulinic acid	12188045.05	785398.1276	30620523.25	27902443.92	19992293.73	15143607.02	15976697.69	15098786.62	26147548.7	19997601.71	26599653.56	22961296.26	22980072.9	9268815.521	35652746.65	23364143.78	18304438.18	13402870.86	17555149.56	12772846.05	18675137.57	11682296.38	21949408.76	16218552.88	34945858.22	21479652.8	29586742.71	21558342	11719554.99	7882157.065	49400511.54	10857690.41	21073734.99	18975262.52	82351882.44	73502947.53	56085990.29	48815049.6	34051230.27	30114468.33	246610.3237	112056.5151	234383.4063	315271.3582	195107.4343	13933745.2	15015636.37	14173882.14	14449249.36	11979166.26
Xanthurenic acid	17932567.44	118988.4069	25005825.91	24831480.5	27882728.16	19892933.03	45227600.47	39666292.11	90164898.08	22471863.34	32905477.09	28803791.7	23006987	14936210.92	36843220.1	27851336.13	51248995.31	43862214.09	77063622.52	45080170.41	33367017.59	9361573.097	37964142.83	13410503.28	31804074.04	26056347.46	35816570.15	36026362.72	50557265.32	8780100.989	63020949.26	1763737.125	70692078.26	40636790.72	71889654.9	44318195.14	80181048.38	52013115	78106526.48	58912828.1	49841.01918	25224.22825	72679.25189	31401.95081	36675.41144	37812420.75	33500145.27	46035009.44	23817841.9	53597930.35
lycopsamine	21482147.54	4664327.119	20614622.71	18482894.72	33172613.11	30539113.37	29322945.82	19589653.88	32018455.23	31048711.66	19376276.58	17291224.93	20865799.21	11531066.21	21344587.29	16894166.94	32679299.72	36472402.17	32702571.96	47552213.76	19835658.47	20205045.97	84367425.95	82731933.79	28851618.89	23354894.18	21093850.9	15938320.27	21053363.09	23206530.13	26346437.2	5692454.008	22779340.03	17673556.71	18521882.97	20393643.58	20550987.12	25183488.89	16167368.8	8703554.377	11197791.76	10985416.16	8966864.966	10669052.67	11175612.73	17804455.62	17765498.29	16307533.06	18060464.05	16291032.29
Ketamine	8129925.435	1210275.934	1974168.992	2238662.484	3619866.796	4345876.644	286917.3155	223010.2404	27991247.07	21919845.23	19122635.64	21565767.49	16595677	8642869.751	532055.5031	1131409.65	628773.981	596588.8516	22216276.25	25236117.66	45219176.84	53286118.49	476242.319	516839.1051	87068079.72	78707896.76	33295436.91	34971081.05	6033752.635	7696214.666	35665136.32	8812710.621	40644976.1	46512274.54	1152470.173	965325.6277	21310672.49	19356681.63	1996025.281	2151859.159	49020.4968	82493.58345	41749.6108	61522.58853	44117.17168	3671834.939	3856167.101	4633232.329	2324317.387	3907610.069
4-ACETAMIDOBUTYRIC ACID	3544669.695	657145.0281	5213140.153	2779929.383	11846192	11785642.98	16108162.19	10953266.35	12970109.7	5948687.114	3451711.538	2520322.118	17753565.08	12269545.11	11488632.49	12991055.29	14118143.45	9893351.841	8352474.548	6892107.626	16433005.11	7019865.147	23341143.75	15904109.1	21068881.71	15099382.8	25029789.72	20184570.73	12549293.59	9549347.596	27043886.52	12587583.3	34861756.25	26353207.87	41458201	56427378.22	78106460.63	64045133.6	63474751.67	55977324.95	347506.358	158355.3112	45192.27937	263366.4298	253084.8823	8293472.613	8613478.417	10685060.35	12073542.61	10748946.04
6-Pentyl-2H-pyran-2-one	10619205.79	1517523.795	21671162.29	16002643.9	24902194.38	9885672.361	25189165.33	18548798.97	36132238.49	35804020.26	19441769.99	16926814.79	17658604.04	6179649.238	39176299.55	20208211.43	23377416.48	12409787.36	20221643.52	23577524.2	19347333.04	12104696.62	31458789.11	14825698.83	37406388.69	19676690.31	33732632.69	11051149.98	20023356.85	31514412.75	52738159.04	9672815.325	55104823.4	40915285.62	85523069.09	53020992.81	79528596.44	62182486.06	74142041.07	59134202.5	2203999.125	780925.669	2147434.006	327827.5714	937061.9942	8380106.967	8120759.202	9243737.62	8642253.23	9383215.773
2,5-Dimethyl-4-ethoxy-3(2H)-furanone	28017926.32	4604626.696	31317035.24	28826559.57	37579391.01	30006419.79	25133676.64	18873384.24	35958250.04	27930198.62	30481628.17	24309805.64	32541650.69	15881596.45	33088322.76	27060265.6	35318213.04	26672013.09	29449237.37	22115544.25	38087937	27356858.03	80002208.32	70160474	34658535.78	23699805.43	36381496.51	29303370.3	21582382.7	15678273.46	33274672.67	5744307.709	46567880.91	24844432.47	18170442.85	36515860.09	42199775.23	37033475.25	24004230.32	20410031.98	32773762.61	24656287.57	26521004.81	28831356.61	28330977.96	29768032.06	31871661.52	33489933.34	34207445.82	29135445.62
NP-019811	18112881.86	1528934.583	35055255.72	28589206.73	1914881.027	1428565.319	29065730.16	26941552.58	39174385.39	21031825.99	28681395.38	24270808.17	32554676.78	10866166.76	39138608.13	23734484.3	1899458.878	1829068.819	25673300.39	19843994.42	26960370.92	21388603.63	33491318.44	21589192.77	50434651.51	31831814.8	49538563.57	38531443.84	1348267.207	963676.0289	43911917.78	11837213.59	3731383.497	2328842.981	52086868.42	39544689.04	56724428.04	48392909.45	84834155.42	69488806.86	65545.06591	56849.12707	75201.03871	62068.29895	58407.89204	15992513.23	16016034.02	13844473.33	12935427.4	14164824.72
2,3,4,5-tetrahydrodipicolinic acid	3785784.686	717653.5614	6131561.593	4836935.295	4452138.008	4254872.49	5991344.523	5481140.14	5744685.907	2732513.564	14774072.02	11246365.75	14958429.27	11082143.65	19844069.39	14005028.77	17519709.56	12472080.38	20463136.83	16252371.87	7493440.817	7415866.142	4781273.598	5967573.601	5530464.174	7481145.299	465384.9213	4531968.058	2947904.488	3323647.465	74706146.5	10390702.64	56219553.34	42714074.32	46176611.72	42510719.09	62561739.91	54700394.26	78637563.98	77486172.92	73712.46251	58568.91959	81997.61872	61744.72298	68581.24338	7093002.222	9799968.588	11377799.97	6418516.131	6141161.05
NP-002855	20761639.07	2542882.764	43460405.26	25289528.3	48930100.85	24653203.69	27611064.92	21927475.09	33439784.35	16054599.39	34401951.58	34240073.91	41203319.33	17110705.3	34128434.91	27537849.51	51327252.58	45190454.49	17631190	17146395.32	33929978.78	36339484.16	54356384.89	46836371.2	31461691.75	32189998.04	34849288.62	29761916.99	17465956.22	19952472.59	58980362.09	19016678.94	46119831.66	28894854.86	76315564.36	52624552.49	61263737.47	55773776.77	56643984.07	48667452.61	23453020.61	34542438.08	20370818.77	36542766.81	29486074.09	14483982.96	23323552.15	37506163.01	30159144.28	26164166.66
2-Butyl-6-methoxyphenol	14621372.97	1387213.333	17770523.85	16484687.77	32201999.65	24395175.11	25975017	23833920.6	35203401.9	17546741.06	19750860.59	16006987.03	27658752.69	14350268.47	7357182.618	24415000.04	5970083.337	13944839.58	19700669.72	18179868.68	22431636.07	14628763.84	30615527.39	12196728.03	26316874.43	21259221.51	26801485.06	24718825.23	19429159.07	20297513.29	58991610.35	19660043.88	47227194.13	29969834.45	80872800.23	50869495.17	70836309.91	35719563.97	58220064.34	73057905.29	2733981.453	1189622.542	3097180.512	1609853.967	2894704.848	8898699.217	1021515.335	9526374.115	8982229.952	9072439.812
2-Amino-3-methoxybenzoic acid	3486993.816	1302196.288	23356353.95	24967418.56	22939056.89	18460616.93	21804552.64	15126630.99	18350739.78	21855603.36	24890862	16770236.34	23539148.69	9504282.498	30359699.98	27881206.57	70843515.07	52929079.05	18110342.03	16013243.17	17496296.36	15684895.9	24536526.09	13205912.03	29147695.18	12417778.58	22540846.63	18503735.28	17219855.84	18754371.48	75279379.12	14420089.66	61736803.96	42592648.6	38102384.95	36612822.3	46335497.16	40033075.68	41433383.06	9652622.93	146395.6403	118097.3427	150445.6358	115922.949	144302.9166	26780790.23	25621508.13	22447304.82	23990977.92	25104019.11
NP-019360	24575427.54	3718788.223	41725789.73	33451140.07	36025440.73	24602905.72	23729450.37	23866033.31	25410292.79	35320037.42	29963971.86	23570776.56	29599758.56	21424507.22	19791944.87	19008722.71	24734947.29	25170233.65	19359131.21	21033096.93	21686226.38	36308485.41	45579531.64	55248838.46	28235521.65	26345333.62	36987991.72	23050415.15	15671946.89	18548297.88	77372824.93	12158542.61	77936594.96	51094959.63	72641507.54	48014024.25	47291961.64	73299494.02	59782490.44	37307062.08	2271832.46	4179611.946	2221439.689	4850138.456	1205757.792	18390261.07	20328102.24	21893641.52	18988038.55	18074990.9
Pro-tyr	11879758.01	721704.7797	17009616.59	15421100.18	21970687.2	13572044.37	24146800.88	20065639.98	25048235.54	6740575.051	20261206.82	15493066.93	31603270.49	12910136.38	17496362.41	15065119.23	17882106.39	14031307.14	15177296.28	11880174.09	11418894.33	9762474.185	21740433.9	20554666.55	25339167.14	15721757.19	27218008.77	22108328.28	19512682.71	16221573.28	28771459.52	3666039.095	47241191.2	27474601.26	37059998	24965841.7	84459949.5	69638414.37	81031445.95	65574501.45	44603.91307	26945.22743	60503.34382	32415.34253	35989.82948	11958256.12	11816310.36	10856014.33	7697929.98	12082606.01
NP-008952	9922010.315	5523119.463	31259880.03	25118778.53	37372530.66	17556218.26	44758601.96	17767191.34	43054297.73	32540899.3	29657977.19	27719544.74	31547982.12	19103980.44	32900239.32	19853673.89	41962003.07	28133322.5	30274795.9	28859840.06	31683325.6	50986255.09	55077502.88	58229015.85	30435353.22	24090440.21	23783886.24	25883490.58	30099717.25	51915241.15	60889230.6	5143286.219	42249964.04	28867733.75	61059774.32	53785643.54	78023269.05	29510444.06	36898861.1	22582780.62	22266836.63	19218119.88	19158305.07	22874686.83	21274131.9	26801955.33	27876120.48	24697355.25	26235008.35	22626430.43
3-Hydroxy-2,4,5-pyridinetrimethanol	15341659.68	415603.2665	16412443.36	18448216.89	4792723.038	4576073.623	9073001.671	10894438.82	16607670.73	9824901.904	14237300.28	12706385.5	7590434.394	2941480.248	6795725.807	10033163.79	14544236.76	12144789.64	19082775.69	14407118.14	13901687.42	5569932.079	4850995.284	5490263.965	6444734.341	9001292.07	10603700.17	14282720.93	22213139.05	5074746.827	14664452.81	6744304.415	45488311.81	21383222.19	28190091.28	15346980.71	56230147.23	29271596.17	32359904.52	17209527.33	135661.0168	76357.52189	320974.5495	123205.1592	112816.6138	57108603.84	47878402.32	48204570.39	27982407	72379411.22
lentiginosine	2073601.696	478801.8796	2856220.002	2010011.202	2854893.961	2014687.941	1122431.466	1050651.316	1644952.738	305607.1867	768210.205	839601.3796	1314019.085	261099.4886	800504.6282	1202647.927	840808.3955	777278.1783	3106095.344	1394640.271	7466908.674	3982152.288	3538630.012	2152608.869	2125851.252	1429803.877	4241867.196	3398099.884	3679910.744	1475723.16	66228149.65	9475383.148	15133382.21	7380867.308	11433733.51	12314755.07	74382017.18	56876466.74	37042123.99	27298769.49	53029.00853	542518.1361	531611.2006	564918.4585	467296.1473	31567476.15	32133798.84	21436320.98	15623915.13	18990972.05
4-oxododecanedioic acid	10824227.59	956822.6133	18993908.76	16886293.36	32880299.87	24505157.22	47771384.89	39332626.86	41466793.7	34562190.93	20430228.08	13010931.17	36158669.51	15327323.82	41868927.42	19776394.43	32557276.95	24144581.4	46043167.39	41254230.69	18399583.11	14019582.89	53013768.39	3356483.129	32954037.62	25847860.05	28668185.04	21379639.65	54836434.06	99437363.1	42214569.38	11955990.8	30855081.48	25225389.28	75690345.84	44267243.99	20857384.92	66457389.2	105931020.4	57731675.81	1361563.057	778790.4714	3072849.463	1119184.674	984970.5526	11627977.25	12037972.22	7592657.119	8438372.826	9749208.597
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine	5356495.274	715575.7234	12444014.08	11677727.21	20994574.82	21703694.64	4240880.646	4027519.413	5787621.391	361135.9618	14938709.14	17830063.06	28615055.48	266781.9335	25371494.34	15790661.93	72825080.77	48420645.56	56188172.02	31635108.09	17388759.73	1301040.361	9641896.642	8006138.018	11396143.4	7786885.274	11456059.8	8005055.953	5549562.186	6515341.583	40883652	20267677.97	64492480.32	30626509.64	11238240.84	36571647.32	37037040.44	14660036.19	24544753.11	4265807.558	69905.3634	68869.21449	66139.50377	67037.92402	67229.21786	3483214.41	541143.6394	8549022.41	6740837.33	4219145.608
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate	14190053.69	1847626.426	15444899.07	11967150.9	26353156.52	16300621.63	40348805.24	21869895.62	26708613.82	31522076.23	25646010.79	17634861.75	26939416.36	19902374.53	14588709.17	13535967.96	61657679.07	80926882.01	33584876.89	57537108.61	13848160.91	13247703.55	22806676.74	11392000.31	48177434.38	23248808.85	18277076.72	12721929	12616490.5	21694129.36	40058991.14	12356694.68	40569478.62	26746057.22	65130701.12	37485088.24	43072483.03	29269260.28	45757809.45	32434974.98	1936835.404	653215.0342	1357172.944	1149898.036	593989.4535	14645643.13	13007747.74	12398593.61	12375402.39	15984808.99
(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol	7394239.789	532333.5419	3021276.183	3103618.794	692514.7679	657130.5343	13438611.42	11459472.92	18129047.85	9442617.223	3727215.295	4105117.625	14476311.04	5151708.661	6873448.92	6204311.109	6709594.578	5093185.754	53161483.85	34805730.65	14196605.03	8900289.495	4142726.005	2870252.347	1616029.846	1807880.753	4050039.919	3824447.521	4998590.235	3873683.757	72003183.39	12330497.08	31732721.25	22557716.65	1537458.767	4468203.76	4514567.534	4615899.836	4302287.698	5387588.542	118183.8831	126662.3852	113339.2596	105137.8848	84036.8407	620613.2839	1440212.488	1454261.851	1440638.631	1482052.549
(3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)-3-buten-2-one	22488490.77	2393908.356	24424215.25	15447900.02	25138463.66	20926333.55	28148843.06	18614037.06	27514450.22	20979005.85	16898630.13	15167919.35	23809609.11	10795177.1	25394486.42	18597901.3	37640091.15	27418395.73	25111649.01	15555863.08	29265586.84	16178185.54	28900807.01	41358027.1	32720129.18	18264403.52	32686273.97	27100907.06	30084280.01	18309211.7	26411769.29	10078917.76	27123209.74	31104055.58	44108985.93	38303682.13	42415739.6	35850054.97	85742843.42	52654616.67	12493168.12	14939611.69	13284720.28	10419882.72	888368.8028	20922580.4	21440013.1	16110874.67	17097660.11	16839321.54
homovanillin	16002807.77	686414.8331	40319147.54	34727452.06	24657828.16	7901717.289	12328862.35	11061612.35	21835879.86	8076771.983	31234649.1	29842660.49	31856339.03	4839065.661	29779709.04	8895937.694	8970128.011	7414008.73	15065057.55	12353869.71	25484865.85	13257079.02	27165587.84	6893395.164	9749903.777	9022934.438	19023157.38	16991129.21	18454537.16	2590744.392	95126512.46	12052295.62	81764505.46	56886257.95	57085450.61	27257534.79	54584542.41	33095317.04	51221448.52	40626877.06	147617.5222	144948.8729	127012.8437	177024.628	125533.5898	9550752.033	9759154.617	8401250.429	5924418.156	5754572.459
3543	27648712.22	5470516.464	31178866.94	25730930.21	35811681.22	35926617.18	32240004.95	25914487.67	35734350.94	32250485.23	28155122.01	24220441.79	35287844.33	17346398.36	35608517.8	28273734.35	36068639.97	35723832.3	38342815.13	30986075.98	34268758.94	27064368.13	72900094.34	53417647.93	34140673.08	29586486.74	38222352.75	25703308.05	28464975.09	23260405.98	36574543.55	12356016.26	42540501.32	30996141.03	33776219.9	35865666.72	45231188.09	36023460.86	26248273.99	28820008.46	24954279.32	22441507.28	26235074.44	26769902.98	2128058.167	29076215.4	28797387.15	29838083.06	30673933.79	30311457.42
2-Aminonicotinic acid	8278640.388	823890.9684	20640675.88	17202936.76	13791566.77	9440520.98	19352456.23	17199925.82	21200116.44	68268371.37	7763311.443	7855134.24	13299961.83	7070123.071	10887853.4	10886618.08	28658228.95	15395481.85	14081983.83	9719818.853	12156431.71	6816197.593	19940645.44	11980718.16	11384631.25	11235718.4	21666005.79	18272332.58	3563199.793	4113470.051	36995996.06	6662549.868	7003116.589	3290242.16	24708092.56	23470945.43	31605254.59	28652310.88	105370796.7	69314396.56	323997.9418	124263.0582	113229.6362	607687.7192	284404.1204	10497297.37	4103672.208	7694262.484	8201469.045	10942037.55
Harmalol	20187369.21	2292381.489	20601623.42	15289676.48	20478902.34	9518434.076	18960523.01	14945069.68	19017417	16472848.4	24964470.47	20065206.65	20965617.83	11978200.95	25079708.71	19164652.33	16941395.27	19893116.66	17112988.05	12163745.54	23472552.69	14664375.27	12280334.97	12943717.67	16612070.36	18314961.12	11880421.3	9703122.635	9408265.354	8009359.968	87488911.27	26746045.55	42599892.06	30347973.6	58281938.98	42257402.96	34607472.15	26742156.27	47292325.82	43888280.96	1173403.384	3078815.81	919632.822	1665224.8	3449140.401	4359768.456	3888769.625	2646765.709	2378109.952	2866321.525
o-sec-Butylphenol	30495192.11	5577627.302	30050498.52	27113627.39	73636167.61	49429929.8	26791106.62	22994584.32	24463657.79	22090869.42	27342961.12	25771792.71	46265188.13	25793602.73	34711014.74	31866516.34	46133491.11	38028850.31	60011417.9	45132144.95	38372998.07	27869959.45	47803228.43	39949409.55	41027907.2	27712073.87	32341774.89	22024025.71	24685175.91	18287408.82	28896316.37	5381518.24	36060068.39	25912161.54	35567279.82	30362303.89	42829138.93	34777133.5	25898048.3	23495688.7	24512799.86	25414367.73	28564667.34	32475066.29	27316400.79	32103260.28	32197586.59	31293419.92	36942190.27	31204871.27
n-propylbenzene	29593443.46	5212492.966	33216422.98	24833940.63	36409668.39	28701088	19918156.98	17415931.38	25631693.57	22919491.12	38885391.12	30625617.47	31935596.88	15152079.57	33339616.11	28380251.23	31168119.07	26701764.64	25974297.59	18819080.69	32013469.61	23206265.67	73730976.71	55190255.91	34802778.41	25005856.06	31905851.11	23341476.67	16552237.94	15586969.14	27677396.84	7737816.097	37601947.9	23745775.05	35456101.12	27574298.28	43177841.68	32681430.99	26449557.27	19421424.81	28112902.41	26649384.31	26067821.52	30580881.09	31625506.18	32949656.8	33080255.64	31244999.66	29918886.08	30792645.42
(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide	2361585.216	513115.7153	22532599.27	19817976.85	2976881.379	1817724.108	9364045.195	7753450.184	2136268.852	1501364.818	59497906.83	53546407.08	51894352.24	26174801.53	54606943.06	27712915.02	59795604.51	53286676.73	6504177.28	8110356.087	2007994.471	1624759.602	6118803.629	5402100.952	24388570.28	31843126.51	12813718.9	11473224.86	2974266.281	1337105.438	15926732.92	3406641.203	26495136.88	15057132.94	70158142.15	46284430.37	49037427.77	52572515.12	36166548.06	32182392.44	56206.77306	69787.09869	55818.32925	65932.48044	61269.83472	11014712.91	10843967.92	9834817.301	9443115.14	9726783.799
3721	12125168.5	1613686.557	17680485.42	19336123.38	25262650.22	9406752.558	32369358.9	35469541.19	39630102.88	23001188.45	16198432.24	18134928.25	32431622.35	13234990.91	29937821.9	22715968.36	37527968.73	29221791.33	39821218.29	23760464.94	19618926.98	17803724.99	10162264.53	8820388.897	31741898.11	25739274.51	26886336.23	34441253.73	22516513.91	46953102.52	24999236.58	14531664.21	34944023.6	27748787.64	60630648.6	47842369.02	92538422.52	60740146.91	52787081.82	56244916.57	7916046.296	1648229.77	4967579.289	2054006.992	2872184.657	5330144.301	4306852.192	6091229.101	6619516.49	4817250.37
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione	8937565.6	348046.0061	12824338.59	13557527.3	13833859.11	15784477.74	16523497.28	12546910.94	22556972.02	34050347.66	10502323.12	9858021.834	8445608.436	3862745.803	8145952.199	12668398.59	11858763.85	10037177.23	32866057.85	21059175.43	13810118.12	7710271.651	8360949.745	4237164.836	11228339.56	10910010.95	16166630.59	12655692.27	60177499.9	19048952.51	44593872.17	8890003.989	62084036.53	34879268.45	29327396.35	20026237.71	77337878.56	52605575.54	55793738.96	45552072.38	62244.66708	42463.4832	72383.72141	48425.62013	53173.91651	33411440.69	21714967.31	26552265.99	23364703.76	48750283.05
(7E)-7-Nonene-3,5-diyn-1-ol	18106111.12	1693404.966	21175578.64	16892295.36	28157234.38	22435485.52	29203931	24504599.4	41166970.59	25507572.66	20805909.86	18960586.56	16033469.29	7306119.855	44545894.56	25431506.14	26207051.08	36374796.2	21840382.32	24452455.25	19862284.65	18085976.57	45335667.57	32321658.05	42122280.62	13457684.43	31577671.4	13788086.01	24454268.35	36202889.6	53056780.36	10181973.18	53829180.62	40974117.38	74647895.03	50224037.96	79133229.58	60476156.21	82685344.19	61282156.91	21601506.84	13496007.53	23389622.61	17617915.57	19549409.35	8197247.604	7601987.115	7587334.079	8151440.38	8648289.849
PEG n11	11021435.17	767870.396	13780947.24	14141406.74	10518467.47	7048687.74	11368840.18	9773314.318	13117430.01	6706953.806	14182816.08	11867300.37	11871670.31	2976838.092	13225217.87	9216750.119	7414639.936	5500520.386	10300515.71	6368562.697	16193985.96	8496512.146	16277532.75	9695866.956	15658838.14	9309677.093	25094229.99	19070228.15	6110405.891	3914997	47582179.01	3959454.758	35004844.66	20857881.58	48240371.78	33483399.3	73567948.44	48446442.22	68463748.23	49547148.42	2502352.727	2546515.256	2927050.748	2660174.201	351629.2438	10955246.88	10901930.88	8347533.275	7519186.215	8857417.037
8-Hydroxy-5,6-octadienoic acid	13073421.6	1179782.754	17378661.47	15979492.06	23801620.86	20434244.36	24410832.08	28227475.81	27906922.35	27923628.76	12831397.25	15269264.36	26788062.49	12413206.81	26126612.61	23648584.97	28584511.21	28689408.18	33776407.21	27581902.25	13924912.87	15817966.67	50683630.59	22480511.08	24394025.37	16161292.87	24461077.15	20892600.05	26376965.38	12241455.98	43414389.91	11791997.19	36003000.8	31292222.37	75258765.74	37268920.89	70169493.93	33981826.39	61771270.82	30895616.56	5382328.105	2785871.211	6353767.771	3473698.101	2582346.729	8493187.785	7630511.8	8833289.184	10505881.24	9658962.765
Volkenin	6241739.834	668755.7865	12552128.51	11699881.68	9187797.858	9221253.603	10795471.6	9608873.69	13402098.57	5650326.454	11474769.72	10178412.53	11906412.23	4478687.667	13512509.77	9466313.655	10447644.35	8781533.149	14453001.21	13216891.97	11531084.56	7727042.691	10631139.57	7628039.04	10082494.22	8438312.711	12280119.02	10064546.86	10500746.7	7185224.87	72433452.15	12976322.36	36467287.77	27069986.96	28880847.63	30218224.84	41671751.04	28508015.81	34177730.42	29351753.33	94970.64551	116751.0513	82960.33685	85538.06528	73006.93959	6120349.241	6313116.272	7244062.946	7106378.598	6905697.716
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid	16353555.54	839913.5873	16047660.37	17030214.49	17270517.58	13045315.74	30204137.96	25531544.82	31758970.77	12292881.21	19176836.59	15683464.15	18255583.43	10677413.9	24632507.02	24863477.36	23469072.87	16808805.37	28721607.13	22607008.72	21440529.09	11401824.61	22991893.08	16867043.37	19368046.65	18681457.28	36055949.13	32341558.1	36574750.74	20458391.11	50276984.79	12133561.04	43671963.63	30888242.67	49764751.26	36780193.88	76688210.67	52495803.62	70298529.55	51407828.76	41115.86406	25622.60986	49000.1638	30064.12685	34160.94823	23549693.3	18609464.77	17024802.63	15989230.44	27852818.78
1,1,6-Trimethyl-1,2-dihydronaphthalene	6498738.908	354862.6145	7650373.766	6055713.658	11733703.99	8937417.018	5025266.755	4397798.464	19911364.7	13709943.38	58121332.87	46310583.66	9094835.711	3525582.682	42584394.54	31728328.95	9492528.743	7533333.897	28611760.85	20883720.68	7311478.024	4142836.69	5969554.166	3906586.331	4667407.52	2586634.455	10567516.26	7845727.78	4132945.036	2826785.008	7448796.368	828666.7146	22340098.52	14422099.29	20478429.6	14975178.77	71783244.51	55250326.9	10335950.12	8439781.478	1241405.137	1546807.768	1226958.468	1308196.737	1417584.988	8485285.408	8592800.12	8281906.409	8387086.308	8099663.296
Benznidazole	3433785.695	482931.9861	13764048.32	13162473.72	6528180.267	3915044.725	14468746.05	14177757.96	21489533.76	16570945.21	8942411.909	8263159.712	17040325.68	6299210.817	16257737.54	11282023.43	7058349.503	7643527.723	6891045.875	5342081.118	7273454.557	4455397.321	19092879.15	11629685.25	20834094.37	12560411.98	21412483.05	16806845.18	9431823.915	6344458.579	17096721.14	2932571.058	32548699.56	21904394.33	49213369.4	35725980.68	72161224.59	52896439.05	63605935.52	48844912.42	48882.50945	37062.0675	50549.43772	39369.18902	41523.39132	14291874.72	13687939.31	12778583.14	11878639.61	14218122.63
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name)	2294338.633	110755.7776	1179839.38	1365936.273	10485114.45	7093092.154	2892189.468	2780288.032	2024668.068	1206353.552	1156931.382	1920829.097	1880238.678	847129.5625	1616768.903	1331632.579	11272854	7670187.19	11506550.16	9975426.686	4262803.538	3173422.351	4607460.998	3402445.112	2256183.905	1336636.939	2119274.343	1866590.613	13082477.96	8812724.477	31865557.18	4854621.365	64801461.76	44704457.95	12805223.74	9361430.763	15059657.23	12026777.31	12290719.85	6567698.293	356961.6538	67459.74998	374583.4398	84599.18723	96231.58422	2561149.113	2479158.709	2042801.95	1889286.79	2464298.931
(±)13-HpODE	13159891.32	1262438.134	9078959.915	6982562.429	26945591.44	21244425.68	22057778.21	17564975.78	17764924.83	12250281.82	7459510.908	8143115.923	18289405.34	6479232.162	12107545.56	9754691.093	25871544.26	16022027.96	18882211.07	15548967.22	12641898.57	8583129.754	14462921.17	11219808.04	17637673.51	11064373.8	7709620.269	4761141.326	13332602.4	10872450.85	44488123.9	8155901.607	6783145.344	4507054.808	71099413.63	50973499.57	15102827.4	10734823.57	24170017.64	21464297.51	4712265.541	3024579.309	3411884.316	3107902.925	4009248.739	9547107.814	10020110.69	10894123.07	10453568.21	9840744.307
Diaveridine	6833208.344	145855.4684	9031293.008	7939119.482	17094576.99	8726981.625	22384024.63	19520113.63	34304475.18	27659890.98	11445843.47	10475138.01	14598672.94	4040005.498	28800849.34	15053443.02	21404884.92	17824994.65	26989695.03	20665267.23	14934134.5	8165757.88	14045186.51	44570601.48	21073330.92	6435611.274	16491248.01	9626274.779	30342315.12	11930930.21	37606336.02	4815023.369	49692594.85	11531289.59	49052328.91	26986670.92	81495341.06	21971245.64	44531823.98	45786702.47	1364979.593	505197.0798	1356887.926	905114.6383	2589477.151	5033972.242	4108377.088	5853083.374	6176614.337	6154816.661
(S)-(+)-2-Aminobutyric Acid	11396402.63	1275855.244	15267753.46	14114526.34	22484129.08	18081259.18	20057257.95	17074146.49	24480657.89	16172592.47	16025022.87	13820899.07	21253867.22	9872877.669	13552599.34	15488907.56	28468814.77	25158143.44	18588729.22	15304264.67	14865689.35	8378714.57	25884825.94	17336233.87	24186137.36	15876154.52	19289795.56	17022119.66	21848764.17	19926529.48	63570799.61	17274115	62150143.75	42704088.05	55062976.75	39341274.25	43861743.98	43081987.85	61171483.74	48625513.84	61398.92165	43806.54835	498116.3286	387536.4294	344740.4156	13032512.6	13370262.23	12265095.88	8000033.267	12246269.18
Glycocyamine	8791123.84	174759.7445	18477749.09	14695081.36	5384280.744	4065966.317	7211889.088	11139491.68	15066498	11771912.36	38555187.23	32703966.79	19696394.18	6182036.027	16818571.81	14573980.93	44837170.62	36154756.97	52807182.58	30976916.92	9479766.847	6049696.392	8884798.857	3423860.109	3931433.8	3447186.293	13493743.34	7805242.288	10016531.53	3347872.956	57088600.7	3588321.172	31714102.53	13601314.01	25192973.94	17908809.13	34878828.9	26213430.13	41233861.37	16235117.84	142396.5741	68820.46932	156825.312	76618.6004	63603.43612	54192722.46	70516206.42	46811705.52	28410136.64	29755511
9-[(methylthio)nonyl]thiohydroximate	2325936.061	100082.4427	495118.1105	440188.4469	6100639.622	4434605.436	1219412.051	1088663.124	1696972.572	1342833.425	789251.4833	536622.7862	1036881.75	482126.9518	479528.3243	564550.8258	7264374.553	5559011.741	12825194.96	9995149.38	4506534.347	2921998.29	1241696.507	795029.435	977821.5934	1001545.504	1561581.134	1329847.536	13968627.81	6749830.776	42158583.36	5058147.397	60938350.63	34692389.32	8232921.465	5323923.775	19608543.84	12502103.66	13927495.1	13076852.78	58929.38951	26144.83963	70240.51185	40287.39529	39483.76885	2254646.336	1687682.087	1336124.387	1539066.74	2649180.993
(2Z)-2-Nonenoic acid	29372717.16	7031600.395	35201835.53	37925105.19	40957971.11	34909794.12	22904441.56	14941756.28	23185979.87	21765310.74	32633454.18	24496260.99	37600156.2	21725860.52	43403349.21	35503016.18	32847415.39	34464290.28	10718833.68	10920931.17	45736741.67	22751958.58	63748168.88	52399557.21	46306093.48	30442535.3	39012754.88	37814972.74	26959323.78	22709923.52	32834109.31	9758713.788	33417958.24	32858382.12	34387135.92	37176541.75	41216467.53	29536601.71	71950868.07	58557552.6	35274640.87	29287178.26	33614644.96	35551717.67	33245457.51	36721762.73	36480781.65	36660355.11	39533339.54	36897942.45
3709	12171297.79	1132256.095	18270082.45	15948498.66	16616873.3	11369926.67	12900521.9	11311412.67	18336065.27	11793996.42	13781838.73	11845547.51	10419192.56	5509391.722	22330405.85	19293779.94	18743138.89	13537885.26	16823452.62	15206568.81	13616303.36	11470672.05	17904317.44	13353678.65	22303330.28	15223052.61	31447120.55	23754347.96	21730402.71	14413083.48	47452179.04	11041992.6	38522136.03	25474793.41	35963776.4	27876264.38	69629520.99	50959752.26	35263210.43	28307730.85	83973.10923	87295.09035	104823.6778	116898.7996	115516.8352	18166962.08	16509846.95	14284537.24	15771885.74	17812621.17
Acetylcadaverine	11019122.45	493678.0864	10444892.23	13284073.17	21939429.61	11811599.7	9347698.932	6551110.272	13949319.29	3731592.095	18554477.65	15466336.54	11897369.86	2541133.013	9644023.736	6623692.957	11861570.49	8431895.514	13251509.56	11879153.84	21847408.24	13901573.45	23133082.4	12151883.09	23313216.13	8922853.407	13744753.83	10128144.86	10864034.32	17544678.53	42098544.2	4171803.87	55781565.05	37292765.15	26362264.68	20421640.61	41474090.42	30260545.57	85458976.24	59033655.31	142909.4557	44543.43783	89895.67859	52055.88389	65748.59221	30431687.85	43306164.59	37079578.48	21972600.55	18975496.76
Valylvaline	3795231.584	1005619.132	4615225.469	6273706.539	25188853.13	9204308.124	13331776.24	15220648.33	23130142.08	19709780.74	16486642.72	8544926.355	14896163.06	19666509.55	5757060.317	8026573.732	24629803.04	73161347.07	25615877.91	51733232.34	4978584.113	6697284.17	11930976.26	7657592.748	31042549.53	14416257.6	7504149.12	4536609.133	4522904.152	5402545.421	7959238.564	494876.2866	2085124.949	1549339.222	32658356.75	24833600.39	7707451.53	6107269.011	17758613	12430081.32	139748.4092	107762.7841	145282.0765	91976.14972	107878.5151	8990261.834	8878075.922	6256937.372	5870163.235	7959270.665
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one	9734389.136	830386.3559	14875998.08	12050611.85	27331260.68	25402014.76	13546022.78	23608183.28	18260138.54	7346983.328	12716781.37	10916525.66	15441540.58	9192774.722	14449034.99	13639727.6	37679982.45	33708715.45	11598349.46	10324267.69	15936619.71	11189000.32	28529776.32	23147124.54	9419098.345	14971322.2	15032851.84	12920103.59	19330834.38	11865436.53	22577221.4	8398717.844	66180607.48	51003513.64	31060458.74	29989794.93	35700716.22	36134059.11	41863905.72	38004912.78	916764.9699	323856.6008	924197.0668	525254.9483	763621.0818	9442676.472	8735563.857	8296567.181	6173996.147	9710882.404
Mevalonolactone	22562806.82	3229812.35	22681761.62	18888382.29	18805874.46	27664755.25	18309041.16	15360006.94	27935506.91	21663775.06	22652537.78	19105349.46	23152250.61	9157238.408	24075469.69	18811055.23	27694639.52	22532659.66	21653826.65	27036044.41	42762293.96	27045382.48	31930330.29	67147677.54	21476483.37	20292962.14	19680586	17580289.81	18201139.84	13833638.95	36482232.36	13032843.03	39332939.38	40616549.99	38019413.41	25956881.33	41816222.18	34159195.04	25146965.18	16820960.29	14326205.12	15767497.2	13490588.68	20421395.07	14233904.25	17782298.54	19814468.9	21052164.64	21818924.94	17196664.2
EJ4025000	8128115.396	158739.3181	12177016.59	9137705.44	8005141.131	5162834.209	8165869.849	6404024.218	8685903.001	2958733.27	9607476.451	7554975.117	3045578.533	1342497.518	7107341.637	5873839.552	10168310.35	7693118.949	9263499.989	6038098.792	8986034.749	4691041.889	4172607.778	1860719.993	5508687.479	4118035.75	6709779.688	5112248.093	13682441.94	8433939.633	17779252.7	1356977.93	30770888.92	8674702.315	9061551.626	6011675.79	20243660.75	13839002.46	17074392.83	7513988.488	36039.52962	64611.36968	32603.02044	132405.7906	42726.64352	52333171.92	49783130.45	45830557.67	24490775.04	39571002.4
Daminozide	6758848.153	226616.5597	7421403.383	6599073.877	13943716.06	9611533.866	7130740.376	6116381.943	6499626.695	4481279.627	4956612.033	3593731.807	9931457.16	2830128.12	9117489.812	4120885.213	29480152.17	26081595.11	20498952.01	16413749.88	10467382.95	5134100.775	8737886.437	4503608.292	6682673.319	3493161.62	7657571.132	7182233.343	9217594.62	4915085.447	51493325.24	6136499.463	61086471.85	45451933.84	27463862.83	27066937.52	39792480.37	36559608.29	35644879.01	28789126.31	62403.79256	45354.02041	60337.46117	42117.55333	36717.9065	9775939.855	10129062.34	6537836.701	5744638.467	7426258.676
Thiorphan	8394808.097	423686.2833	13159997.6	10562606.17	8739641.008	7199196.997	7976849.899	8113108.587	17782516.21	7912927.098	9594019.505	8135290.002	12711901.08	3412760.261	11582617.42	13969183.64	22574533.01	18023300.15	15530669.52	9739997.725	10480615.47	5854457.805	10169190.5	7171419.613	13794261.07	7471335.892	16335259.55	12001604.18	5433374.541	3815149.761	59365735.73	7377393.963	19820979.8	11737057.63	62499485.66	43183709.47	32275369.27	27198520.19	44953433.55	33473654.08	45336.08167	33335.35265	49652.31887	36560.21489	38718.4552	7545535.626	7401138.429	6404562.667	6179209.659	6960238.782
NP-021018	9977114.84	1909666.245	20178399.77	22373409.39	36333558.82	13737984.63	33356876.2	15956154.93	32862348.38	27605350.69	25729722.34	17094769.75	28305676.55	8897055.991	34626969.84	19674939.07	28171865.18	24792274.5	25477713.71	17866661.43	24562317.31	12301857.17	26373573.35	24783474.56	37729847.16	21040953.94	15931904.68	19792266.33	28295539.31	20087086.07	56700644.77	13126913.86	30233212.68	44483288.02	40573104.3	60831828.95	67520717.39	55570214.01	44506649.11	62615409.37	1774512.965	599426.809	1047981.146	925671.242	784962.7989	9246830.749	7719099.409	9239199.301	12587034.76	11488848.93
Ginkgotoxin	10018578.82	1008144.787	25973311.28	25672491.08	19629273.95	18742019.7	24013961.19	21655891.96	26505927.18	20396786.65	22073954.52	22484970.26	28422359.29	11743750.55	32066210.95	18422433.38	15717091.83	9858157.685	15807023.42	15658429.54	19726901.04	14337572.37	25583930.45	18227726.85	21967813.12	14842239.88	21573460.07	17858891.8	22793372.79	14733085.65	59526545.5	10048159.99	64654949.8	47072545.86	51446249.73	18301709	46587164.27	38522770.38	55758201.33	45825788.69	310542.7054	171518.1743	273052.0245	148969.3009	352276.7852	17317783.39	17020616.4	15656458.14	13785053.54	16206629.01
N,N-dimethylarginine	674770.8302	80328.64058	1541086.085	2381880.547	270957.8738	3370718.008	2281437.402	1842366.048	1005962.38	343527.9367	568696.3311	506494.4929	1228972.411	588626.6185	523588.511	522333.6193	354172.979	274256.495	996664.1442	653776.5909	918220.8652	523284.4215	11865934.67	6948956.928	1996298.749	1294173.75	521045.4598	341485.2391	200907.2685	160365.7773	28822149.57	690340.3907	3314080.89	616598.8747	4182120.075	2819423.042	1555714.092	1421894.766	57724853.88	50410551.02	48186.98901	74764.3334	75775.11675	74382.96786	58925.78601	2507581.689	2462904.263	2769995.407	2906390.724	2977699.832
5-Hydroxymethyl-2-furaldehyde	13558148.22	399874.0606	12104496.69	12662018.78	7319224.206	5471190.68	8282288.053	7103620.74	8420888.864	6031628.967	13463215.5	12989307.75	5783052.014	1616193.317	4333687.185	4770715.666	5563494.487	4946533.447	3752848.334	2864008.331	10622457.79	5808005.301	6256865.024	4583907.406	3701497.095	4005572.883	2678619.079	2335648.605	11643805.55	7506875.642	36718636.02	2663871.936	13719456.78	8880812.533	18507586.92	13065035.59	12360121.26	10646169.52	21776917.07	12101406.96	85276.56017	31681.22035	83764.423	50564.17409	77569.78847	56161405.01	56741998.43	32042630.43	24237231.68	38058835.97
1,4-Dimethylimidazole	21162884.77	2299334.688	29183913.49	31210879.18	29646938.93	30453288.84	32245563.23	22697253.26	38087471.58	23250735.24	41852011.6	36846821.18	32416125.83	18143099.8	22057785.82	22265950.89	26006489.62	16707845.65	31443344.31	23271369.28	25861259.24	20244633.82	51340720.05	33623900.79	31076906.35	22587258.21	23597162.94	24346320.21	39990536.92	23147380.99	32020068.47	8782216.512	49839600.56	43526886.13	42569892.67	34910081.42	64641251.5	61914695.15	38284135.31	28118605.62	2523303.527	2008575.269	1104163.133	2538694.506	950025.931	10446173.92	9682955.161	10272198.18	14925377.71	11403651.29
3,4-Methyleneazelaic acid	19856988.4	2686572.393	21468491.9	19041532.5	22202897.78	19126501.13	26913833.17	21048018.49	27717167.12	32992574.08	21950639.26	22261961.31	29381067.48	12878451.76	26013530.52	22562916.77	34852737.22	27744147.69	32799438.86	29104427.55	20638523.63	19762810.31	60105851.33	45637519.96	31296099.22	24661826.58	15997837.38	19391907.46	18408676.11	13220044.78	52566995.35	8086794.728	44171432.96	29082574.34	63264221.18	48755764.1	62332890.97	55397252.63	54472243.34	42694191.08	7951587.857	7808106.356	9139115.503	8218028.915	9404859.598	18367355.65	19450113.58	19545639.68	20456689.83	17258701.77
1,3-Diphenylacetone	4259796.389	278164.3554	5205903.337	4459769.732	14627257.9	11281885.58	9289923.343	7560523.621	12326409.15	3843450.734	5730180.972	4547413.114	12942978.06	5055634.75	3842258.195	2364282.245	13675005.36	13948662.77	11066356.78	9352538.718	5088112.475	3921095.677	12334785.69	8405610.491	7793697.463	7533411.33	5555113.35	5281300.838	7761355.443	8357318.238	51703400.63	11014805.15	59077570.94	46893887.6	36208639.83	31448086.63	60088854.66	49256770.56	65828294.46	54615569.7	68330.31787	51235.26198	66945.3308	50683.43171	56229.56244	6741629.129	7375946.816	5837373.326	5265337.338	5191530.096
3-propylcatechol	16319512.38	1704094.109	19444193.85	17086217.34	26532011.05	18514247.28	21652221.06	20255761.03	31303386.93	17022479.13	18715922.86	15544427.06	23409548.35	15649717.78	31620272.06	21407547.62	23854559.09	30878892.15	21556734.9	16733174.31	19548573.98	17193587.85	24390059.35	9645393.949	22699643.59	19687097.24	25024673.59	17564164.7	27551119.02	39337662.72	45739953	15109440.04	60699539.9	30005784.26	47282570.84	33310615.34	52493587.11	43101418.12	48106680.12	40728125.98	2426448.815	1791694.467	3975322.211	1097333.532	2132165.518	7013147.681	2220223.695	5963611.367	7780295.384	6401244.395
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid	6601373.125	332681.913	12204736.6	10711068.87	14764537.18	11233726.38	19468882.62	14966493.22	24224268.18	18818013.21	13496058.95	11027687.5	16841430.37	5172398.215	17012475.11	12795023.39	15529857.48	10872918.68	13839023.45	11447367.83	8758105.864	5487658.031	18263300.53	11357468.3	25389566.28	11929102.71	15867449.48	11858491.11	13344473.05	12356062.72	47345421.46	6905933.042	34888534.7	24708377.6	63856123.6	44888147.84	50929018.32	38248997.48	63245469.3	45958834.47	2724109.943	1040256.145	1081592.498	941271.5622	245452.9526	5331857.479	4654658.64	4782042.577	6571062.053	5611441.574
dihydropyranone	20454707.5	3256045.905	21630071.83	18042288.2	24778078.17	22363044.72	14965659.86	12642685.58	18316467.25	17449306.54	24231926.79	20983045.32	27701650.68	11855918.71	30963917.9	20080652.76	24005617.49	23622185.37	16013580.64	19125007.86	34240605.8	21065717.65	59461395.97	38297177	30080607.17	24586469.45	27515012.32	19876850.19	12521868.31	11490004.87	29240086.64	6733947.126	25197348.5	21766118.47	32844750.44	25829872.15	25692353.06	22387858.3	41923919.67	32007486.14	20575340.67	18352431.57	20684362.98	20013391.15	20374057.06	19542643.53	20704257.26	22226881.85	24782751.27	19777398.52
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide	3677077.249	125205.9242	3147205.579	3042537.635	51233122.44	38297264.9	10424687.8	8826834.144	6580311.273	1847927.352	6158052.715	4754705.789	6587669.189	2128840.255	3480191.79	2266072.407	23955317.46	21845418.18	12308504.11	13473702.97	6839321.809	3884316.612	22586038.27	13721245.79	6461117.41	4357483.644	10929732.46	10101973.68	47408961.93	35139223.43	15836184.63	1289192.681	16593942.1	15391707.83	8151701.519	6430623.922	31282348.41	23811211.06	60217911.27	40976216.23	155087.6788	26289.28424	65879.2063	32261.36318	113326.9234	11888604.89	11290737.33	10491090	4966944.663	14241635.41
D-(+)-Glucose	18125261.12	1658227.364	43316439.76	30856869.19	5281520.723	9961703.814	21193089.42	13852833.82	16949522.88	5590289.694	36526464.33	24786925.85	5856612.375	4050488.857	8834566.328	12193025.51	15322420.71	13013991.82	11548761.7	8272579.999	12791169.88	3961828.627	14368968.84	2880709.361	8896818.252	7043306.292	23405818.48	25414330.97	5405836.201	3754988.552	25038733.62	9080532.274	15493369.03	6629887.55	10245866.78	4926780.787	21897246.15	7268263.941	10659410.11	4801655.633	102837.6495	143867.0943	94165.34209	128462.2873	106387.3232	38067975.73	46669558.21	63739500.78	29410385.13	46478235.47
Deanol	25921946.7	1698769.723	13864271.84	14630841.76	49578975	27435521.42	19021268.63	19389950.99	30504207	15300908.86	12077369.36	10677231.94	10884038.92	2605915.53	12772010.64	15965501.52	25717605.15	24363192.77	60791796.94	37539825.27	25384178.43	10581776.42	15419326.58	5369826.081	11632599.53	13933170.95	16861679.96	15827264.75	51809010.13	2856577.923	22955018.04	10830919.58	27361555.52	4138963.304	19585894.28	4992615.451	37393254.13	8253257.971	22998950.37	3142018.433	419059.5019	1366496.451	26343061.02	2397927.197	12408928.01	23757313.34	18691238.99	14108697.99	16357370.44	26886072.05
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion	11864888.25	1047489.342	19286701.8	18359816.48	24791110.03	22751238.73	16414697.37	13921931.62	18406998.05	10128946.18	16678182.31	12516550.26	20103583.07	10770015.72	22216572.95	19253828.49	35412277.22	30653778.44	19409950.48	15211355.97	14022325.84	10519309.43	19088685.13	13147818.77	15875390.93	12857819.82	18968808.94	18444771.87	20908685.04	11684220.13	50751785.57	11414190.83	49667220.71	37044296.42	48006985.02	39840116.17	48239082.53	43685575.44	55539462.28	44627964.41	110983.4311	43872.39395	130008.8703	51276.90755	73572.8091	10033124.49	10112808.38	8675019.494	8733758.829	9041829.018
Dihydrothymine	3831379.575	130226.817	4119624.438	3217505.683	926559.0106	483530.8689	2329655.484	2250099.55	8898697.664	3337559.911	6696419.188	9135672.5	12342393.27	3653472.377	11914459.35	12425902.95	64226220.71	51585349.59	24687897.21	16756558.76	730258.6366	499126.98	578809.6591	266358.6017	762339.1994	828435.8745	4103264.136	2874126.29	924393.1364	318106.1548	8394363.79	470980.6849	984376.3955	1319874.108	3180166.874	2358857.785	3852581.824	1356621.528	1880622.056	1104342.512	94896.62183	70741.71763	141081.6647	51008.73122	38311.3011	11996483.61	12791605.04	7687235.958	5901628.393	10025328.24
5-Formyl-2-furoic acid	12345557.34	1985395.413	13090339.53	10359794.36	15686053.29	16436374.38	24390499.92	20033493.68	18075860.07	18414577.21	20974319.81	11619290.66	27500621.55	8742831.249	14997579.45	17240733.47	14280032.13	18206392.94	12916617.61	14413278.77	13864932.6	13347441.7	22606916.26	13868013.95	19739072.65	12673871.19	19091157.59	13573670.01	22402238.57	17469745.83	32949947.13	8279135.059	56055959.82	35727972.94	28359328.1	29194050.57	19896785.67	24563699.09	31605082.17	33963331.73	115245.9929	61618.90814	109301.0462	91086.79039	100157.5937	10428414.75	10335733.85	9763371.092	10292877.36	10016598.01
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid	16187502.01	1981668.358	13560725.75	10815499.8	12654427.62	16888519.16	22532095.72	17969881.85	10938894.82	24789620.73	13904542.06	12129205.15	20916923.9	11241438.48	10075020.91	9323855.934	18586959.49	12254400.08	33759356.6	41830383.46	20177773.31	11907285.91	9068117.057	57232075.7	26040316.04	16157608.3	8696208.444	6216542.558	10213514.8	9933572.181	5970927.391	1591985.237	8362618.531	6098611.082	12730244.7	11018400.65	22183199.64	37972795.1	10001420.52	2757071.793	5276957.099	4637704.157	4614903.532	5091621.11	5143267.131	9627406.313	9644384.589	9387233.509	9248788.409	9371782.264
S-methyl D-thioglycerate	8487998.019	439531.2889	11879583.06	9105036.422	7703963.93	6493739.359	10685347.74	9425704.866	13262559.87	1683819.529	20938429.2	17818419.66	20403304.38	9437249.197	13369275.72	13288904.77	22523370.11	25003492.69	21714644.04	17604336.8	7834658.931	5258280.056	10477882.4	6905899.497	8883945.248	9057154.992	13768870.33	12733844.17	9317543.526	1398116.461	51238408.85	5677243.255	33878009.22	22655308.88	32687582.65	30324059.06	45551733.05	35124535.03	39473436.76	34148992.04	133916.8441	76178.91882	125683.8014	105248.352	94082.57277	7670312.364	6577026.404	6266783.038	6274787.419	8549716.631
5-(4-Hydroxyphenyl)pentanoic acid	22697105.84	4421249.59	23579163.34	22418859.33	28718522.19	25288788.04	27878269.81	24342777.01	32062557.56	24804951.04	20892136.2	23530267.54	26554039.6	13809408.89	16014239.02	7004007.671	32198729.74	26208149.74	33662869.03	25732942.69	11753579.43	20803931.49	55422601.29	47735611.05	22442144.83	21973636.46	15460500.56	17501892.99	17376914.32	7469840.47	47170124.99	5681843.509	49044489.04	28066116.28	56048768.53	48040637.03	27474617.69	24532782.69	47725236.43	32947023.53	10310638.74	11955052.98	7960726.063	10168036.69	9329374.839	17602109	16849776.49	13155031.79	17448780.58	14450442.82
butyl acrylate	12736339.78	1787691.726	13748004.59	15358428.56	22829474.09	15829055.73	26108565.6	23933321.87	19963148.77	16897526.91	15796053.03	13930948.73	18345960.06	9053007.657	24125294.11	19755809.84	35493848.54	21170705.17	26807859.04	16646369.28	16342168.94	9850480.028	16820475.18	9740245.592	16462970.37	12259814.72	18127887.71	12597640.05	20264105.53	16659269.34	36022095.25	15942867.34	42654547.24	19444677.88	54016381.64	28190303.94	58532124.98	33347277.66	39127487.8	41910322.51	9366294.422	4983721.068	11706129.3	8046716.708	7986616.098	8210901.54	7308945.741	11017551.05	10119771.12	12185000.64
Heliotrine	5447888.312	2965959.839	24728546.05	1084024.338	14334789.39	1648103.219	11960931.28	13723549.07	20899383.44	32252275.11	2833986.532	959456.5735	500688.6882	9471380.805	15464848.13	15478401.01	14176553.65	24496715.87	23535321.97	23634055.03	16276544.09	19779786.05	56550174.6	59477949.05	2793021.196	5394224.959	7894805.499	13190657.31	12780077.78	28575773.94	16711922.47	13083372.43	22820745.2	23957954.9	8884537.436	14583494.97	13165713.49	30026945.19	24561424.81	15042997.57	9875626.235	23254582.28	18721415.15	20883212.81	10195168.89	17132445.57	14736185.86	9862339.474	13485840.13	13569253.31
L-Pyroglutamic acid	3621977.813	202592.6287	7194173.531	4800480.232	5398192.744	3115197.423	4232026.352	3507238.02	3832452.475	262669.0089	6968834.193	6175029.859	9508438.434	2708443.626	6710962.242	4565960.812	5812383.47	5343651.769	4351584.75	3617278.471	3497452.695	3373775.49	6506777.571	3757110.527	3180103.486	2626433.926	3549432.14	3107838.093	2277769.273	2956956.46	53148382.77	2935394.478	30911032.71	13540003	24713040.25	18945130.7	17127359.58	14188529.09	25650312.82	19467541.64	70028.42395	56373.54684	72039.97628	88532.41237	64109.96568	3036226.301	3789568.647	2765477.161	1988385.093	1479171.883
NP-006656	12719991.97	2359811.659	13058653.07	16201408.12	20178461.97	29927960.74	17029404.96	17240731.03	29603993.61	38524394.78	16419014.96	16623716.01	13243927.09	8584193.861	24954659.17	16566495.38	19934542.19	18571654.36	21726712.67	21854886.8	18791695.84	20119851.6	45760498.64	46103794.55	19892372.88	18035590.71	21507058	14579559.9	17856398.04	10585747.76	49067849.07	11846649.65	39592016.23	19675186.88	43197169.85	51468246.3	40189971.94	53354117.75	59650469.57	47080335.41	7995642.913	5695783.111	5486281.308	5697992.583	6149787.305	12120527.76	11164282.84	10430364.14	11871832.33	12345042.77
Pogostone	12030420.77	1905473.135	17180422.95	13672673.93	20232810.8	16570029.74	19123065.51	13655130.14	27897978.16	31429008.49	18964120.42	17037652.7	17056266.89	12666759.09	20954577.86	16594268.01	22356208.01	18192794.51	23024518.7	17279150.47	20072001.23	19658108.07	29165151.09	43289473.14	21277648.23	13241173.65	21340701.58	11458876.25	13486099.38	19758790.87	39380915.87	10052636.18	28194463.33	22225020.89	42460364.28	31819887.69	56014491.13	34859357.48	38110547.11	18880014.2	4307672.26	4772873.586	4150935.241	4934997.591	4796197.113	8915861.23	10166089.02	12630497.62	10225111.72	10136764.23
L-γ-Glutamyl-L-proline	4790006.338	69128.19892	10430041	7874165.697	7909169.598	4494910.371	5425130.542	4738384.477	6753257.686	7455650.682	11082717.57	11154586.83	17080647.37	4549341.112	35795890.2	28543076.87	11722745.75	8545566.761	9488243.978	9594512.722	29604787.06	16974514.81	14642797.85	12985760.13	15211188.75	13658371.03	9747913.779	8064543.039	5448550.696	2661599.352	34741553.39	3778303.707	57026757.95	21857583.77	37428166.84	27949505.89	35426955.03	31319536.11	34083122.71	27518696.46	51071.72962	50373.66466	49157.42296	49180.15769	49391.38002	17078577.97	19878855.27	17951994.09	12113514.56	11759242.2
(1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one	9383087.908	1330347.765	14496550.58	11975302.88	15422868.41	15125189.95	14593182.61	11447150.97	19331256.27	17320088.51	13130019.78	12440696.57	14634010.95	5489620.808	16498921.28	11934822.86	18321448.42	14683222.22	19419409.96	15417634.96	14363241.88	7863010.908	19521577.26	18603733.85	18231764.47	10370596.08	14707514.61	13456367.92	14334860.89	9643912.79	17313984	7562356.466	17924712.23	22398392.06	37646483.97	22209378.17	57026192.84	40169064.84	34702655.55	28442651.48	3893825.134	3412306.116	3959147.695	3860303.747	1050835.519	9888725.417	9804484.514	9457458.096	10060255.69	9633392.917
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate	4306976.126	183097.6551	3124188.003	3608476.935	8140293.858	8294708.46	3308070.777	3802922.862	6521576.043	4629780.062	5596169.741	2175576.829	7531155.184	2094319.717	2086111.452	1283750.989	9949993.571	8561796.804	5198713.364	3695794.879	5093959.504	4194248.16	4097895.888	3397412.039	6980480.182	5421085.287	2461275.879	1744415.848	4993351.696	3585140.067	1769832.256	501913.7522	1806064.962	373838.3925	7972516.107	5209229.7	2058636.629	1860439.837	58618944.57	44854786.95	77294.28563	57614.03046	79873.06394	68204.58861	61664.89474	2627530.74	2890491.03	2197093.411	1454630.134	1829509.944
4129939	8946602.808	1683539.084	21616658.52	25200905.5	412128.921	462268.2708	19752674.21	21604326.6	13237618.26	9852336.673	5928313.003	5884802.867	7835668.897	4435444.167	7360067.04	8519573.414	199718.7057	146972.6458	3566500.062	3267161.873	8735656.323	8409866.781	18502917.27	17338749.28	15078265.55	14254566.3	27405974.61	25261417.4	363037.4036	366509.0898	34997992.68	12123533.05	1357782.166	2413705.578	31305311.68	36201660.52	16081151.24	22584755.17	59998294.43	58481392.8	103239.9889	141705.8702	85485.6646	507818.8991	84444.52126	6738430.919	7349805.629	8747248.434	7533378.149	7353842.01
4-aminocatechol	8865158.328	439574.2796	13045808.03	12323024.98	10159345.64	9398139.977	12695047.86	13240305.8	16325575.51	19043854.57	13436117.46	9143927.259	15220594.39	4330713.116	14566218.21	10196648.92	11887799.55	8245582.79	11695524.53	10026871.06	16066325.03	10024847.82	14607817.4	11932396.89	16155294.99	11562737.9	10662627.03	8980477.129	15896485.15	8827095.838	51270231.23	11895989.94	41376558.36	26963100.14	46746059.07	41432638.31	28348444.61	33340915.57	34632552.52	22421280.85	157524.2531	711802.6843	145752.9174	118899.2532	108531.3944	11809071.36	13525956.54	12521036.8	9722631.604	9563557.266
4,4'-Thiobis(butan-2-one)	6137766.845	190122.4992	12324471.65	9931526.351	6618408.068	4961807.749	13899854.02	11441485.15	24914874.02	6041150.486	8859263.683	6181058.402	11143506.29	3319658.391	20295310.56	16117237.4	10155823.92	8889495.164	10668996.37	7015450.859	8164821.853	3674277.448	11320254.53	7041528.591	10853818.76	6198285.708	17413322.09	13768840.05	11721080.65	5750017.874	36409364.16	3405604.589	34130020.34	16102164.14	42444175.82	29551891.95	53582312.12	41473136.39	66675886.9	41679574.91	135216.3293	83538.24735	192875.0417	105221.072	137052.2506	7111320.418	6714279.135	5028169.19	4935479.409	6637086.292
MFCD01318772	3343029.47	682905.1221	10399208.77	9636776.808	7068267.446	6088907.567	5546122.02	5293488.714	8602290.447	6354883.089	4736801.127	4262979.893	8368273.592	3322776.366	8407226.29	9150971.022	9205813.909	6676496.27	5774738.359	5515792.365	5711936.883	3853969.881	8388524.5	5717343.061	8553110.794	4682925.45	15387117.85	12367820.34	8261759.565	5475037.593	19125621.07	5235864.984	54041471.18	36131924.25	26147228.54	18544258.46	40240030.06	32824628.66	29715791.75	24424551.26	67675.72718	55961.48346	81160.3871	109668.6278	73911.64151	5911223.845	6255606.314	6919375.804	6481370.554	6202733.971
Edoxudine	11572400.35	764045.925	18576377.97	15240097.57	17896962.19	12612165.47	20579247.69	17053593.32	24088878.99	9755767.717	15374968.63	13494439.96	15266205.94	6661204.634	20690725.92	15659910.25	9944844.891	8796383.055	11079167.17	8155613.115	15041829.87	8641475.675	19756732.84	12394651.81	23859060.21	16150415.98	25975627.34	20413324.27	21742140.66	13823002.86	29463562.28	6268354.801	29169613.3	21327447.58	28422032.31	21790772.65	56252029.61	42570305.6	45744073.01	31543160.48	52254.52785	37202.92959	54015.97972	40351.71887	43414.20074	19230326.25	16998474.69	14266071.13	15787424.33	19219235.87
Dehydronorketamine	786255.9849	167678.5753	660626.5722	2720868.346	448505.9857	1782889.641	452520.3877	500210.3765	2939209.542	2953438.515	3099592.82	3470153.433	682052.4389	235681.908	354031.4164	276204.7959	279211.4499	856374.7723	2702453.616	2489928.555	3306996.965	3214249.616	646755.821	585347.4085	6238724.279	4958301.736	9280054.117	7925403.726	1497339.671	1540961.759	22565746.69	4678104.656	21087355.79	16646012.87	1441082.375	1182444.145	45464502.71	34413148.07	4261026.007	3035047.268	181460.3094	598845.6337	148848.5246	872340.7844	173924.6553	2665648.56	3593926.319	4237835.283	4971896.284	4160893.892
Glucosamine	11120717.46	1361048.757	31477628.56	28565902.22	22600421.97	17109009.22	19955598	13140541.52	16202177.49	13788888.01	23719652.34	16896097.78	16608638.19	5312328.861	18875723.57	11004121.63	14709669.64	11779072.96	14426094.92	11865578.75	32834585.57	14764306.33	29822514.45	18644215.66	28287907.34	17355958.71	29375044.32	13684104.09	16607516.45	8995634.415	24215115.09	7199962.518	15709357.68	8731527.886	21411604.44	14190057.45	23896830.2	15164784.08	15580774.9	8742824.555	123434.6381	193555.7477	118644.2975	165834.9768	137730.2143	24339216.89	35065990.25	53300370.52	52267541.39	44613152.48
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol	3486094.601	281341.8637	5647312.965	3238126.437	6750623.7	4757969.686	3145856.749	2664236.063	4563739.563	702214.5282	5283995.368	3299194.131	7672267.12	1399992.601	3149447.394	2175812.299	23548389.62	7897916.036	8458005.098	7465869.14	7343665.783	5847862.384	7469622.481	4624346.368	4885758.878	2820477.457	2933109.627	2413783.089	4795035.498	7534580.71	47142865.89	8191435.415	52866082.19	32688313.3	10385221.25	8855980.799	6244758.157	8961834.453	10020570.44	9094249.008	201176.6807	297505.3484	48920.48382	151232.6407	59785.5164	3603646.814	3739510.908	2744397.321	2481412.552	2354440.723
gln-lys	28938185.22	759307.1097	17235181.67	18217526.14	27352778.26	19959930.57	31461650.77	26279782.5	31021413.83	18746611.57	20292774.65	19525713.39	35620223.51	13079660.55	3580426.528	3618116.816	47984700.29	39947189.98	27013556.97	21126128.3	10243009.88	7136242.305	33492241.91	23008281.36	47852447.5	34319328.81	7272257.098	6227840.028	22263066.09	13222682.06	22515327.44	2332680.346	16692894.9	12337651.7	38453299.26	31363547.8	13982487.26	12047675.13	40005183.02	31787627.64	196320.2884	95942.52575	447525.7552	142163.3143	95678.93955	11932208.44	12285388.83	6797445.771	6798450.088	9774277.094
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	21964473.35	2318612.781	11881886.68	9951330.653	34359798.18	30659516.25	46310848.13	40095323.4	24104457.13	9023899.204	11853877.1	11698292.39	29448024.06	17024152.75	6370531.455	5204323.436	38269506.9	33441935.77	53098616.15	49071226.12	12150738.64	9510887.093	13823014.43	13880007.12	45539785.55	20374569.6	6929175.012	5681490.839	10305091.53	7661414.692	13093888.01	2140097.515	2864737.662	4546950.992	23547007.08	22255181.96	48648757.55	41531034.42	11837535.63	8558614.328	3147540.904	2988686.881	2287706.426	3131705.377	3636910.529	10219848.15	9986953.06	9894459.081	11715851.98	10245812.93
4-Aminoimidazole	13929226.25	1108922.237	20894088.49	19908680.95	18060580.48	15722293.72	33451576.79	27562277.68	29862753.75	7226864.265	17928761.33	15738535.24	25593587.48	10577045.16	15663301.6	16137221.35	14697122.04	12901416.87	15277225.99	9813638.155	15074037.17	10755179.74	28518736.51	22547747.86	16017079.3	14672866.24	29667125.31	25141099.14	19858855.12	10649000.76	49533078.31	9759980.11	51677684.9	38842422.56	49279581.89	43049206.85	47249607.48	40241391.01	38386485.03	33458897.96	54422.04366	61253.31004	54122.93852	59988.23003	56019.17199	14977931.58	13949829.61	12273557.2	9650481.204	13484986.48
5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-2-methylcyclohex-5-ene-1,2,4-triol	23498741.05	5325125.829	22757902.74	16647759.79	24800924.76	19270389.62	37357703.33	23242080.54	27092807.04	26471495.16	18657274.96	16863822	23158539.43	21663446.24	16713619.05	23595770.35	19861085.38	24564203.1	33312302.43	31589019.66	26078863.74	27448073.29	49271389.69	46047301.47	20171602.23	24486258.96	27932226.68	26535012.27	28842350.18	28760437.56	17932156.77	10267926.61	29964059.17	30503171.34	21765774.01	30248168.49	31997088.71	29511170.85	24049849.25	36920135.63	17646000.16	19939354.97	20982964.96	21085128.24	20332706.36	22816942.94	22922399.34	21457001.56	26854209.42	21094221.8
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid	15836097.17	2313896.128	9173426.724	8065036.35	43997083.27	38312540.18	27682245.39	21241213.77	16264992.2	15539249.19	9114329.349	7666804.404	25969993.6	13905226.39	7124875.638	5126259.073	28510799.12	30381791.45	52837599.39	51411760.01	7514281.345	7256720.426	24676512.79	18210390.14	28331084.8	12747653.77	7367238.748	6797094.306	12109610.28	8650394.296	6094489.829	1958428.61	6473017.667	5350932.177	22142170.09	12835384.95	17916727.38	18653197.25	15504205.29	5967689.218	3303587.709	2566203.232	3313036.062	3225895.861	3066601.984	9419950.538	8622279.583	7299385.959	7533363.394	9073988.79
3-Hydroxypyridine	9342130.671	570714.2159	17579040.57	16542033.05	26402106.48	20802045.31	13291731.06	13349372.1	14742108.42	6112881.263	10173117.64	13585400.41	17016393.6	4490779.362	20556686.2	16524062.65	29774937.01	26893864.17	12029213.35	9933354.744	12408103.77	10228858.33	21083543.16	14242984.64	18279155.92	14574700.91	17986608.46	12735709.06	19189553.89	331029.5156	47579392.07	12873029.21	49117193.62	31449372.12	7597047.153	42723825.71	42238587.2	37293487.81	22069012.12	23274912.32	164803.6046	180134.8387	153965.6355	454331.0479	434740.0776	11529020.6	12471978.01	11887796.79	9630908.496	10249981.7
Methyl bisnorbiotinyl ketone	11160426.47	685244.4577	14336264.89	12616829.92	15996446.99	12388119.95	19268202.17	17541961.42	20628535.11	7542794.024	17231438.02	16473134.61	18357347.02	7274036.485	16356625.75	14093751.86	14760125.97	5612720.481	15162183.33	12651891.02	13637938.07	10325974.27	17534203.01	12888533.49	15433070.57	11966828.36	17065327.64	14170739.27	19900066.31	14830467.9	42475247.5	6280528.784	41448852.29	27485401.16	49491600.16	44933742.41	47578894.18	37833569.03	51978074.3	38659837.19	76144.53803	58788.96405	66747.88156	69026.88891	61279.00727	13044655.05	12550862.56	10187115.65	11090918.59	11950468.91
Anthranilic acid	12227131.22	265516.0926	13075519.7	13064516.15	3708199.694	4368350.586	10515442.29	10636382.42	11156090.55	5951488.661	11420183.45	10148896.75	11125193.81	4472902.152	6172674.657	9446259.042	13845466.02	13602138.62	11473824.84	10961351.71	11286603.72	4934850.133	16444759.19	4889149.635	2271609.617	7615044.165	10846034.98	10503789.94	11915527.03	5243455.281	41465319.4	5134785.437	30771371.35	14516584.03	17034407.75	9330840.663	32991228.58	16175237.88	22855467.37	23514602.76	160497.0689	88426.71767	83719.10588	128238.6766	59383.40864	30508876.93	28794774.66	27972336.06	21600790.74	33066569.17
Desthiobiotin	13538629.4	1330534.217	14734572.04	11930607.3	22477395.07	15051072.98	14210893.38	13467911.48	17778045.88	11895258.82	24457795.08	17321290.74	27480235.02	11365454.36	11100714.73	6795574.269	45028266.11	27180394.78	14286100.16	13130487.61	16782039.49	8774841.539	21137515.69	14635152.45	26443500.26	16963945.96	7255831.334	6127831.688	8571570.403	6547112.549	16098605.82	1757637.882	23157352.17	15601560.96	19742033	16023668.96	17586979.87	13120535.68	17193299.68	14869207.54	1148029.339	1426909.001	1129766.342	1208021.075	528535.8621	3980628.766	4458075.685	5070601.185	2582974.527	3755857.465
N-Undecanoylglycine	5081482.377	230281.7538	24068383.13	34878292.75	9690915.01	5970203.898	1797600.141	1484781.146	2111480.169	1251934.982	5328177.344	4968486.08	6644399.472	2160472.772	7479814.779	4496444.54	7058402.07	3831859.578	888428.1661	813423.5011	50855997.94	5950316.055	8744215.889	5387808.212	8520356.498	5289614.22	5739443.212	4747975.153	1766112.033	2949743.617	2095289.455	2491194.209	2663341.926	746218.6729	1888714.529	1559803.251	9147648.556	8008950.649	1232691.107	956407.1829	6130601.927	11162474.25	10334723.81	9534823.054	7415020.543	7041923.433	7693286.753	7358986.103	7614441.003	6018945.277
3-Acetyl-6-hydroxy-4a,5-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone	16675034.63	2887401.848	16425250.86	14128684.59	18420126.03	16148902.36	17829765.24	12257375.02	22692605.91	36222886.23	18905582.21	13138414.5	14545094.17	6609523.678	17438791.83	14726213.78	20383882.74	15736122.78	21683967.87	18020531.15	18897604.19	15168008.67	35432954.71	29950980.25	19161934.81	24354519.54	18713342.42	15159451.84	20006586.57	14246404.29	23555968.11	8664235.936	17509245.33	18292838.9	48453993.28	13767488.04	23441712.5	20190186.59	20611353.95	14203498.13	13241942.09	10536318.41	12356163.45	11744379.78	13891331.86	15941180.26	16049396.4	15508355.49	21319124.91	14970474.78
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid	5078602.662	169209.4164	3318391.982	2716705.11	34407442.45	23609965.9	10085312.77	8987463.849	5991866.089	5389519.255	3387175.765	2906244.41	13193436.52	6056408.198	2732407.431	1185414.499	12788471.17	15342698.95	52073684.99	35814873.89	2886608.373	601725.9085	3847575.027	1966645.311	8056673.404	5858279.513	780381.7964	676724.1671	7139741.056	7494280.279	1157905.412	296988.5544	985085.8619	1015144.418	4330528.72	4761700.077	5804083.771	4641243.793	3609869.309	3247766.165	401123.7794	327433.3237	439898.984	328293.9316	309790.9947	3790322.423	1956261.878	3216490.188	4511384.567	6276618.05
(-)-3-dehydroshikimic acid	2091874.879	41733.41478	2053269.57	2595754.569	1582925.732	2754963.552	1706909.954	2394219.564	3423256.663	3309749.971	6703131.853	5281700.688	5303152.264	4660115.318	3952195.274	6213012.827	6218817.597	5410252.984	6967049.762	7345169.127	3359808.841	2506950.491	1493608.662	1818563.559	786156.6024	2595975.328	1363294.631	2243117.854	2256580.231	300470.1364	18340035.54	951677.8516	41228358.78	13186022.2	11646751.46	6440473.068	16960139.24	9009149.442	16102852.89	10216821.32	52946.33475	27226.04757	69348.77113	34835.55144	39346.63946	1988240.827	2288237.171	1867065.962	692860.46	1967921.322
Ormetoprim	5607795.426	308563.1273	7027778.992	6881320.47	12101607.8	6011110.226	10046485.09	14757978.76	20653858.68	6022326.416	9273605.087	7833341.636	7334688.344	4683095.416	11903002.17	8647630.434	11115679.59	9854892.473	16375648.39	10305742.71	9307179.539	4505898.652	42306859.51	34304054.47	12683171.8	7880484.036	10000762.34	7013874.522	10426414.78	11487248.45	15794367.99	3061026.497	15895057.37	9269183.695	22044095.01	15792503.34	25497168.74	28255005.31	18590714.64	15974973.3	1023226.209	709830.2826	988110.3968	914794.4977	672152.5357	3163811.369	2816883.725	3948037.941	4371797.627	4050496.861
12,13-Epoxytrichothec-9-ene-4,7-diol	10538797.62	1731185.501	12093360.32	9319072.751	11813290.45	13192052.38	13365825.74	10516404.49	17388046.14	19230913.57	11685746.31	8310425.192	9475686.906	6575594.589	8963184.821	14044781.94	19119459.95	17133772.8	14961151.23	13978335.7	14307795	13302560.81	45529593.7	32861769.84	11782712.95	7723828.52	12130186.43	12388379.31	11627661.42	12390930.92	23150823.27	7990653.014	27391912.56	17657925.04	15669170.88	16506806.1	35893769.16	24193679.1	19624144.55	12287415.76	6080457.164	5776123.394	5282389.987	5599204.292	5832796.965	8848013.907	9415814.458	9184544.595	7111145.756	8076398.21
(E)-4-Oxo-2-hexenal	19774119.23	3704354.378	23271212.16	22937290.45	30205072.3	23318607.16	14271815.7	12233864.19	17492342.74	19642363.07	24396779.5	22792145.29	20414678.21	12855078.97	29641312.35	21710346.96	24806438.27	25178019.47	14736976.38	18755643.71	32633171	20926705.88	45846213.99	40311941.8	26456326.72	20852493.65	31861332.13	17170827.79	12965174.56	11524400.4	22554972.29	5810846.232	20224099.45	26538074.49	19406930.71	19597420.61	24696947.55	21481754.8	10352778.83	24486618.33	20360240.75	17915906.12	20007861.32	21101175.3	20325284.53	20607867.13	22823408.59	26034780.04	21218219.46	21620822.29
ala-ile	30199590.21	2441902.266	15683962.57	17186289.67	39750184.37	32318370.87	26079324.01	25504607.22	21045271.25	21705407.87	17823171.09	18454810.63	31705747.37	12789221.43	9835158.522	6581892.113	47106482.12	40236236.3	34007378.69	27982278.39	9861302.933	6724113.8	34739921.22	28696869.17	39274974.63	26244656.82	5371998.374	4370488.273	11960740.66	8318970.128	30591114.11	9005602.579	3470402.524	2046216.922	42235322.6	33932641.11	4229462.473	3509737.503	23408223.82	22517726.1	135183.9705	60773.71383	114186.5496	108055.9389	101607.8229	20484416.92	22150876.55	18253725.9	14593423.06	16208535.36
4-Vinylcatechol	6867433.786	676434.6343	10123897.95	9034337.191	10416024.39	5799231.528	18124535.8	22343968.22	31024421.78	14513547.13	9984663.511	8585500.377	23386158.88	5230691.988	14332478.62	7553244.183	13170274.44	9337172.676	30017424.23	11903257.11	9669564.968	5944063.071	34420839.85	6041172.854	19395547.47	13623377.96	22295365.09	9234223.822	8846354.457	11735117.34	23395079.33	6095316.682	31325595.6	16853192.99	44437699.21	18962556.9	45859988.71	25296036.84	68842364	41156908.39	1507225.457	1145935.832	7036203.686	1710100.26	1929202.813	7183448.764	7069703.684	4952962.461	5231822.302	6861526.005
1-Hexadecanoylpyrrolidine	428051.9791	110846.0862	2576107.949	2294166.168	6156555.574	4970633.794	760380.6074	717481.1748	9319195.462	7605149.955	16560200.63	12692147.5	3040132.646	1251976.643	45308394.14	33547112.24	4481884.594	3495825.999	12853353.86	9106056.291	7610200.748	5199921.196	2320808.17	1595745.517	1156652.1	709864.3444	682691.45	520969.8304	443272.6296	316529.3808	4223305.584	922841.6495	18170887.65	11543809.88	13581661.32	10524258.24	4410825.391	4189988.736	4039034.098	3264933.827	299385.5468	286894.3768	307853.4446	272835.1364	275993.6013	3931309.86	3831739.161	3794921.705	3792969.447	3998626.989
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid	20172374.13	2988485.851	16398836.61	13663785.61	41224496.68	27694322.6	24785142.65	21082281.7	22127347.67	17469206.23	17428851.8	14046595.51	24841486.34	13262228.26	19794077.46	13597456.57	40566662.87	38093847.42	26394505.29	19546868.17	19367761.3	14453094.07	21176611.55	21874744.12	33842419.99	20926570.46	17656227.53	11075958.31	15783527.49	12210928.56	34508824.24	5876308.081	15193988.7	9939059.798	44902947.2	35790326.9	17073329.7	14420666.31	17278135.15	14552640.52	15108219.82	13142610.9	12126205.15	13368605.94	15372413.42	16760119.27	16613934.31	16970033.71	18368041.71	17217516.9
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid	12820970.05	1156228.456	18514793.81	19088198	28390385.69	27791496.09	11600345.35	11738992.15	8317900.068	5567925.517	13208786.54	11555310.39	14577795.03	11161078.06	14052169.29	15830784.08	8253620.426	25361659.76	8013245.168	7454818.098	12250875.43	12558195.17	25650661.17	24431267.07	5446946.644	11097803.28	12129780.45	12288120.95	14091162.08	10977770.55	14948221.94	8644273.197	47368905.98	37965443.63	18675683.85	21418729.89	23299343.1	24703247.25	23092988.81	20691163.42	960527.8414	1105898.216	1025836.813	1252311.32	463740.7206	8160230.253	6079249.436	5966478.607	6040862.094	10094950.38
Tetramethylurea	10984704.34	2025478.721	13223702.26	13505068.97	4843171.017	4582502.622	7169155.445	6963847.246	14026908.44	10959287.9	5291169.213	5395601.624	6517943.395	2520036.572	6995678.115	6826187.248	3985994.951	3930230.439	4318523.364	3220989.353	5437121.646	5097348.072	13458736.25	11808700.43	20565426.58	16187881.74	33036632.79	30320919.81	6840549.282	6158510.564	30386194.78	11612904.45	10044766.69	7979347.181	45377649.41	35708598.54	26784292.52	21265455.6	33374879.76	27903021.51	287046.8012	189727.9285	272864.1028	295717.1926	152452.5072	3744867.617	3851952.843	3277613.094	3421051.941	3148969.099
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	14318128.62	1399947.54	7442907.479	6156259.682	21814978.2	21260024.99	41520153.89	35414013.64	19451572.85	3853657.467	6579552.107	5525830.665	23241731.51	13135831.21	2164455.305	1893029.401	25781245.02	22087921.59	48025423.2	46024140.74	6459674.824	5203617.546	8416519.794	7979434.32	33468660.16	13687213.37	3590383.651	2884182.006	5923253.876	3924843.336	873433.2625	386893.3769	1399304.951	903357.4808	6217209.642	4803350.754	46718114.46	39503865.92	5524402.183	2492775.679	401429.8057	276329.3081	357781.468	274828.0054	277053.9536	6577993.44	6678002.673	6356261.438	4953485.611	6449990.313
(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid	7732223.657	288687.8085	5060959.23	3391855.947	5706083.749	1826785.071	9423560.286	8471019.974	13033302.11	3723849.884	5755479.806	2094944.652	10948317.73	3855725.445	1834900.358	4593153.618	16116052.19	13820954.43	20982222.7	20645476.29	9092343.276	6326024.295	6915187.076	4635425.62	4193651.678	3667578.539	5123236.106	5033546.252	9278677.222	6425217.273	39158553.7	8287515.132	27861458.26	20603682.91	9155080.644	9123527.567	14645634.65	12120696.91	15111635.57	12233665.28	137762.6421	92858.76993	150377.0304	104956.8844	137533.2265	4231074.797	4057779.281	3452028.535	3536868.557	3964603.328
Trolox	5573172.46	2021403.828	12622438.02	9435402.418	15247166.23	14123605.1	8945636.491	8750501.088	20821676.75	14520617.9	10902455.31	14556765.61	9744331.871	6202318.356	12188201.39	9524656.651	10911110.42	10422610.33	8920687.099	8156771.979	10997430.66	11713329.01	13261568.44	16954935.97	13819118.82	12620973.07	8591122.227	16209755.99	9893935.642	10253553.79	44506108.43	7416215.777	39812089.04	28008709.81	28908854.94	34197233.72	41619418.3	21774067.96	25606493.74	21253926.46	2013974.351	3584959.602	1561438.507	3304506.025	1911859.626	7838736.184	8243835.112	6411435.33	11109270.35	5756540.83
Senkyunolide A	16119178.64	2514504.61	16184932.66	15117896.93	42130904.59	18434855.79	31867075.72	25790640.34	23376553.39	17935158.46	16396668.11	14348053.04	36671412.66	11268076.31	21714964.53	29533970.9	26371451.91	22195269.13	20014664.33	16590382.35	17957161.19	17684595.97	36162182.13	33283071.12	21773010.54	22390774.36	16903563.76	19518875.46	12135923.2	17633311.91	20373392.49	11714640.21	18893450.52	16423667.79	32123033.65	33353458.23	27944744.49	21126861.8	37750944.34	24188515.51	10086241.76	8971594.927	9889755.464	10374739.89	10529258.2	15635942.66	16076194.67	15710411.53	16046550.26	14855697.84
Histamine	5296425.883	191099.9488	18121675.9	16975986.85	9570218.731	5195662.725	13570914.22	11839931.46	2873973.794	599287.4853	2194969.097	2517877.326	14115119.96	2864158.436	11513223.09	7008358.602	6445882.711	4887008.697	6126335.405	3864598.903	4068037.138	1796977.202	13013703.81	8025729.858	1998401.85	1421167.961	11174331.32	10468005.57	12903974.41	10103524.12	2590289.316	349901.4519	8199167.665	3810028.781	1241305.431	912236.0858	14858566.04	9279358.719	9577104.733	6668240.388	55801.06241	57638.90516	54758.15649	57300.3269	54840.34727	36381363.03	42047631.35	31605466.08	25290674.42	19577836.48
2,4-Nonadienal	11793234.48	696356.5446	10450603.64	10133864.12	22402429.69	20241159.87	36235100.34	25303652.7	28222938.52	19176596.32	12311506.11	13287874.03	13271967.71	13080939.56	10118329.82	14572479.61	27834779.95	20705541.78	38949479.54	41619353.48	11696657.04	13662912.75	14453472.51	9827020.209	22007975.27	24865635.78	28432828.97	19468511.92	21212312.07	13338274.63	21375357.22	7020564.816	24365291.59	12758135.77	39184072.77	24596634.38	48257501.97	22458133.02	40964458.07	33945905.49	2325545.967	403371.9573	5043197.896	680331.2669	2278267.775	4876589.351	5019213.797	3833798.069	1632123.773	4944446.132
NP-012017	13590713.54	1835338.46	17546999.69	15570162.84	23626398.98	16460772.79	18150988.33	16446615.31	26748533.15	20227094.27	17538321.09	15622923.17	18991051.2	9001817.905	20293582.04	14981174.57	21801478.64	18423032.56	22831283.07	19178650.84	19413585.07	13053933.05	41082228.97	31188742.97	22562534.51	15074454.73	21227725.82	15525926.08	18284039.48	14792240.45	27450959.43	6882795.929	25736202.78	26654052.27	29377858.17	31851907.92	40224917.34	35072498.89	37123723.01	30833514.11	7721155.288	6792075.946	7747843.269	7780181.037	7781327.384	13174887.7	13179671.69	11936248.79	10931637.96	12266009.81
3-Tropanol	15346108.3	4192995.953	19787473.28	17577277.71	9860334.399	10998768.28	10898703.21	11466954.09	13220309.91	12489005.93	9891453.906	7949013.135	11436973.01	4548214.965	13721984.14	10152011.24	6431969.228	5981170.451	8380581.048	6091959.897	11078176.64	7491518.874	15743333.35	13482138.78	26080890.97	16383039.14	42450390.89	28204489.38	14347345.15	16469982.27	19189168.29	4984791.998	23621511.1	17620054.55	28287472.52	18867793.81	17337894.27	14755161.96	22712396.41	20640780.2	2607820.22	2541462.586	2379580.861	2156014.806	1927144.305	4332194.395	4205421.95	3586820.303	4030926.602	3833557.647
SULBACTAM PIVOXIL	2824555.528	299684.6296	9857169.77	8958310.332	3824159.899	3052353.37	7818337.982	6893512.811	7559282.656	3930201.856	5327835.08	4395666.493	10937358.49	4079517.847	6015614.475	7105880.368	2465003.799	3101821.312	4159112.382	2665144.174	4229204.544	2581377.162	11389614.08	8032880.229	9666614.369	6749678.487	13619205.91	8810168.637	3692144.525	3112792.548	19767983.01	3994946.504	30406678.01	19776066.42	25747147.84	20405572.96	32110361.19	32281124.15	45994937.12	44207092.37	71989.27286	42676.2729	74877.17427	57286.90911	70593.24144	4395811.153	4299423.143	4200403.366	5946832.086	4225491.376
2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane	9956814.113	645682.6528	9588961.562	8052880.488	13045176.38	7659084.354	8236907.385	7427447.422	12470502.24	7996474.972	11685419.77	9631438.869	9955724.135	4962480.988	8543291.395	7272143.912	3956068.159	3454058.785	5412768.418	4701997.587	12370210.32	9181134.012	10314495.82	7956234.237	11823839.79	8635607.279	9391213.106	7858019.491	19420729.95	14767075.4	23505383.28	4535278.498	42683669.65	39967402.66	14860872.5	13899860.23	20939083.88	18424213.79	22133792.68	18174606.3	147201.9505	174564.7065	138698.268	167473.8666	135771.328	2159402.663	2390861.515	2646998.264	2879277.877	2216123.993
Gabapentin	12706396.04	2131056.099	15018526.79	12600282.69	21721670.23	14030563.45	25460807.38	20734958.05	30562123.68	18552127.74	12508357.23	10508679.3	27567773.89	5649141.103	4997657.762	2435668.209	39181057.96	29173628.63	20209602	17523242.58	12359489.31	8509699.434	24787617.94	16164217.58	38651822.52	22826759.33	6542826.29	5790865.614	23627541.33	9025599.303	15527353.11	822288.8667	10557586.51	8454890.507	35934527.83	27270008.63	7563237.371	7277074.826	37835125.13	31279684.7	1974570.148	579471.095	4551677.13	998805.2048	1348733.965	7452847.91	8430120.768	5454212.386	6251997.296	5726812.689
2,4-Diaminotoluene	19599010.9	1699761.467	5957763.689	5607733.462	12884704.5	10683570.61	20236275.46	19884529.02	37255076.2	32404628.4	36086154.31	30867988.2	26729722.76	10574215.3	12682058.15	10879775.47	5667871.308	5909075.68	16642138.85	13352921.3	38713317.56	19395870.93	16345979.87	17827354.4	27721947.27	18498492.59	7002984.509	5134517.952	12780134.19	11568209.15	20065969.64	5037869.678	21170626.37	13559288.97	41950261.33	32038525.9	5659124.242	3556769.705	33779521.12	28045358.85	305597.951	52230.95598	314142.1378	309589.1045	268616.1666	9585328.694	10197285.72	10459693.3	8876034.903	9247395.171
EPINEPHRINE 4-SULFATE	10341131.38	797041.8075	15980941.79	13017291.61	7407197.105	5371554.407	6746244.488	6491267.949	30943248.77	13123611.49	42076784.95	39353191.04	9062461.304	3721836.918	3338456.667	2342118.788	5248655.05	5318897.8	16337227.37	12738099.49	12517343.76	7889786.516	7030092.952	4608109.666	6620447.725	4267513.14	18577831.62	12922207.66	8144176.065	5355494.299	6407377.73	940287.9246	11889347.07	8553480.212	10081225.62	9934640.072	17557347.35	17244131.44	20622605.38	20005687.71	82302.11158	100288.7126	73512.11734	73146.36856	63696.18233	2973773.897	3350763.087	2879704.26	2258796.527	2106566.842
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol	10213090.11	379370.0856	23664933	19022451.05	29847604.45	18705922.02	21186772.82	18368957.62	23411758.67	11254828.89	12597056.87	10652325.03	17640423.78	4528069.825	10848983.45	8767163.221	15069128.2	10451414.64	9154448.088	5940004.167	15573472.81	10132800.98	29128840.03	18603346.22	12018364.98	11148355.22	19703298.76	16172072.28	24731180.53	13171118.31	36737129.29	4174227.025	38903382.67	22333024.92	22705651.34	17969887.77	35701272.4	27666878.83	41552309.36	35693583.65	51559.27232	32925.4297	56989.56907	37198.28923	53793.82047	12232430.8	12801676.84	8890624.84	9636555	8890765.601
Nicotinic acid	10958275	565037.684	8028466.988	8302027.464	12657930.56	7822787.307	11372612.5	10725253.41	18400836.55	4153975.072	16923648.28	9456898.36	8456099.439	6592663.76	10154161.83	12059287.36	13711510.89	9992323.486	12148166.81	10052013.21	10120822.42	5666964.28	13805009.2	13146575.97	12742211.06	16489903.33	9320962.874	7563443.712	14125706.33	1798335.096	14356419.18	1424656.06	16442748.07	5543307.747	42974072.61	38095700.42	22223459.82	21018273.59	22196389.99	13407265.65	103709.0579	22677.95064	95845.44893	86739.17648	74320.34698	7763595.193	6625426.061	4238947.561	3691504.678	7544022.774
(2S)-2-Amino-8-hydroxyoctanoic acid	11733965.51	392811.491	12243250.35	12650935.74	14314068.6	11227345.21	7185886.876	15159656.33	1452984.494	1729519.798	12015261.33	8696783.922	12579861.06	4136083.763	11210732.28	8631111.612	8644788.619	10463853.08	10033746.37	8145815.039	18556848.12	12680500.73	15476542.56	11777839.91	12395560.22	7284422.51	40272822.7	23006101.56	3922730.787	3213077.316	19771448.67	1498006.717	18743706.96	13346929.5	5249437.255	4022006.121	12014676.89	18320969	7303901.76	3622285.422	11477373.79	14863909.39	8917801.522	12553183.76	7958400.403	15747551.18	17302012.28	14080472.77	12632838.62	9916059.948
2-Isobutyl-3-methylpyrazine	12018032.38	982254.2346	8708793.137	7263410.528	17343849.12	11798964	13479358.44	11646132.43	22178805.24	18927364.06	20471872.04	23653903.58	18487276.73	4618835.812	13072077.46	9478815.455	5868670.597	4874797.251	7813976.279	5888174.47	19831582.35	12620654.72	16276722.58	11120191.94	18671232.8	10101986.88	8003553.923	6894813.592	13118307.36	12282553.06	30013202.83	4885459.956	33805871.02	23479863.11	32003639.21	26347526.58	10076973.53	8897515.985	35891889.87	25685352.68	51781.33414	60841.68997	49673.11998	62967.76947	68915.63271	8105164.928	9118543.211	8345966.411	7705678.444	5847546.157
DIACETIN MONOPROPANOATE	1427689.703	91395.8239	513592.4147	423198.7937	4195181.802	2753582.13	873930.1714	1088657.339	1707501.605	1731494.597	715669.0659	719941.9345	973627.5643	343470.3149	819833.7123	499816.3931	3186741.753	2473883.75	3904022.292	3668950.354	3199414.598	2419005.673	2530623.128	1252765.1	1016503.827	681910.5511	797024.8581	438202.7287	14887757.61	3893863.214	23758591.87	2668714.163	37737254.86	24590815.96	3606379.093	3362154.329	5356039.04	4098186.211	7110398.944	3206471.218	112742.3274	58293.43285	181471.2608	75831.57199	108637.0137	1308157.55	1348586.967	1102545.265	949488.5543	1172518.032
L-gamma-Glutamyl-L-leucine	4697903.782	70943.27315	6431977.042	6833028.054	5070899.5	2434195.048	5479212.282	4153566.698	7070458.359	3146921.215	11510426.12	8063768.095	27978634.82	6942820.005	5378181.894	5683972.109	12003113.89	9415157.149	12400898.68	11908656.53	7148241.766	3227429.32	14026239.24	7443581.01	6440264.717	5242813.961	7008786.911	6264786.111	8794628.174	944989.2796	16873687.96	3933985.265	23289766.04	8757296.412	14402326.6	10049221.19	49039592.08	32500026.16	58659524.53	42479179.99	55814.3055	23720.09291	83401.54018	31421.29955	40296.22756	7581561.255	8988687.076	6623917.009	6127132.613	6295970.948
1-octadecanoyl-2-(7Z,10Z,13Z,16Z)-docosatetraenoyl-sn-glycero-3-phosphoethanolamine	695020.3627	196654.0738	981755.7635	824677.557	649924.8108	447867.1307	1070519.138	657621.8211	996253.7881	883872.5275	906705.8733	905004.4605	863853.6084	316951.0988	805727.1025	591394.6489	1443387.555	837152.7741	621979.3856	390822.1349	1053127.23	503657.1707	983161.5195	613759.6554	847450.6202	530490.5397	894204.494	694485.446	356195.9861	298397.3336	2095691.401	505764.7561	1273790.893	869022.6368	2625613.153	1327203.68	1897056.081	1677591.582	1424109.805	1155350.174	209627.2141	373440.5678	167643.7394	233726.5608	178334.1481	31350002.22	32787325.55	32687826.99	36457478.35	30800114.35
NP-018817	2564578.599	580467.9194	4441806.113	3876792.095	8990234.375	5893287.266	6221913.823	7241267.375	8742025.629	2205236.006	5430414.012	4689681.327	5587124.771	2994617.747	5985331.106	5800970.34	7316883.958	6809201.9	6315251.807	2839381.982	5160008.361	2846027.761	30130908.9	24488920.09	8568060.051	5833337.72	9563861.63	7080542.233	7985171.876	8115493.497	13973960.65	4909977.307	31237710.94	17180560.44	42448985.57	20502385.29	24615578.07	20387765.07	20873991.53	37163149.79	1052922.556	128803.3257	1174829.599	570795.792	200899.1271	2496891.876	1844740.199	4680930.671	5949386.528	4475492.071
1640340	3547697.466	155087.4347	6255569.106	6208592.731	8979916.735	5613204.959	6157704.723	8152021.393	11479288.54	7039947.797	6561637.579	4712121.74	7290397.987	3067994.581	7903581.638	5348566.769	8795840.778	7436700.619	7291606.444	4774325.78	8542802.455	4661171.965	9489721.485	5818580.579	11637681.41	7754932.307	6779409.67	5600026.358	6285771.068	5327205.347	20958069.33	4453682.186	39635554.29	28355910.5	19639196.68	16502945.01	25492302.57	20745095.04	29762998.18	25196657.88	123075.6892	103007.3888	115579.18	345074.1511	440781.0638	3782451.446	4957662.154	5412262.209	1862646.552	3216357.828
3-[2-(Dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol	5198269.746	977810.7311	11410928.32	9069042.967	14714991.44	9220869.678	11577308.91	7294358.464	12827851.6	20832597.54	8059418.145	9116958.91	10930269.85	7547407.529	13812920.74	8288753.114	15620035.43	12978233.52	8394120.029	4677200.568	11316428.22	6773329.316	14285776.76	5219043.369	14074260.95	10298315.41	14563286.32	10431307.44	13643236.65	11111848.5	36058035.47	12310345.4	18834522.27	15755456.99	30338025.42	20347871.71	25136491.55	24015646.69	32555972.71	30889356.19	1587105.745	1607228.457	1866993.253	1635124.838	1240644.258	5304486.542	5553624.344	4768195.532	5355067.16	4417538.01
Nitrosoguvacoline	324617.4875	54912.66517	7115255.48	6224945.871	299409.5026	424571.5424	2302447.482	2990592.092	522619.9216	409560.9118	14466741.82	12819668.1	14057403.4	4171979.856	17659079.52	16049970.51	21768990.49	18398993.34	1926577.835	991655.3337	530553.3666	501842.0242	1179881.586	871459.0101	6042567.365	3728504.608	4583887.624	4489821.485	152414.3265	305040.0903	6800060.951	1059716.341	11067740.32	6223271.721	41049147.55	25566282.03	23929331.27	16578976.82	11217117.29	11834882.78	48022.33345	36256.06246	52038.00011	40408.91528	48558.78338	9872810.983	9662972.022	8307849.583	8813831.341	8956801.223
N-Propionylmethionine	7037507.502	117325.3187	17545402.29	14250679.05	16860774.68	10929066.06	14802907.75	13729237.87	15145489.04	8490669.769	10365261.73	9517876.757	14773187.7	6211543.421	17694006.29	13197459.52	8378625.14	7112496.127	8337656.74	6529631.975	10421152.74	7602210.637	13485971.5	10084398.77	14118513.78	7566141.658	16336844.1	10925105.61	17638232.53	13319094.09	26920204.42	4943118.466	32033180.86	25627950.25	27223487.9	19131225.6	29075078.29	23173107.6	45139187.54	37717565.33	108872.697	102269.2615	107320.271	79943.62707	76947.58385	2872664.181	3215282.904	2251646.371	1954751.096	1907777.717
phe-lys	6129327.089	176950.4113	2631108.565	1972480.763	9894126.282	6128740.273	7756082.006	8244655.733	14331934.04	3416068.432	25810870.75	32278733.99	16508952.85	5928189.149	9410148.209	6264386.21	8147000.033	6299536.65	13680101.56	8120241.395	9293364.518	4628499.9	6794511.275	4650246.74	11303895.97	7807383.648	3802726.527	3210559.454	11871116	7790751.68	13066031.57	1629814.319	24434141.66	18318814.46	13609257.88	10896739.55	7894677.824	6972322.815	17176718.01	13262581.02	121534.2448	23600.95791	48056.63299	91493.50059	32400.12892	4907961.871	4327366.25	4905316.625	4282278.835	5919101.692
4-Allyl-2-methoxy-1,3-benzenediol	6618111.094	716950.1342	7397971.532	8675495.711	12222194.31	8508718.354	21463877.3	13935200.58	35466914.29	25223401.68	9730672.038	8175349.458	11185371.3	5193820.604	13299779.58	15227681.51	11209014.92	10865938.49	18632205.09	17461911.52	11391512.43	7007148.585	34074105.84	4893359.454	16286394.36	12191538.33	19289907.12	10302488.61	15789253.65	19789571.33	27424086.34	3867296.716	20421418.22	21557964.12	31658403.37	21667317.85	38041861.36	30374054.51	56691039.17	43005408.68	556486.4169	153906.6665	842495.2235	480190.8019	326984.1402	3224235.115	2675217.911	3258969.832	4454805.048	3376707.801
metharbital	3351950.719	728328.9848	5990744.386	6432913.545	2620922.955	2789588.377	7544892.974	6083809.869	7063955.053	5626869.238	3660064.129	2784764.411	5177233.765	2529819.483	5576038.192	4723174.34	3364661.492	2569215.431	6128462.336	5731059.87	5438320.035	4320623.461	6478622.586	4695502.837	5032972.65	4132771.299	8670866.459	8102151.691	3132112.715	3050201.174	35298624.28	8595771.657	21061807.85	14763506.42	24520545.35	16355100.69	28249883.25	22166645.22	33687503.18	32231509.85	107622.7533	73250.20594	115697.7656	81214.31419	102580.5568	4930452.41	4655803.163	4414375.547	5503941.319	4868728.266
Putrescine	6881817.103	2371280.717	17725280.79	20354580.3	10257413.39	5982320.233	7929370.887	6476952.141	9353886.979	3256161.386	13166348.21	8380609.044	4889383.104	1281401.22	6010884.275	6203662.763	10003059.15	6183480.345	5055542.667	3362704.351	11078498.17	4006248.002	7272712.251	3568337.889	4445621.737	3655300.882	8807222.809	6401878.257	9456621.067	2626244.669	11289194.27	216293.9046	6737679.907	5163463.069	8127146.784	7217131.776	38631086.29	11667783.37	15850330.35	8619851.384	5515504.373	51915.54492	94389.8849	52862.69027	49758.04785	29161013.55	32081465.42	21992336.98	13863610.97	14099363.31
4-[(2-Isopropyl-5-methylcyclohexyl)oxy]-4-oxobutanoic acid	10002225.92	689178.9647	6700604.909	10240683.33	12693492.23	12808804.03	7815490.467	6942766.289	12175527.29	4438688.992	9085628.212	9415059.643	13749162.77	2314945.527	14185703.33	6080189.579	16043992.08	8184441.207	7532215.05	7046864.56	21315479.39	11023411.34	23567383.44	17961257.15	16256397.04	10925537	17738450.02	11119791.76	7649718.265	3421228.51	16622763.31	4763493.059	23223066.15	16858303.57	32537520.61	15103638.66	39994516.85	23685823.61	28242050.73	22658249.11	1051070.867	8001013.537	541755.965	428319.9385	1232647.401	10788812.59	10709580.45	11027594.33	5811321.359	11391576.74
Acamprosate	7039027.996	162209.218	10272155.93	7937202.788	8242034.976	5104537.949	6803353.872	5567108.715	8602831.139	2314893.922	10183492.87	13335087.65	5462643.719	1961998.079	4940450.037	4236452.266	7519292.637	5709579.647	11233105.81	7199365.715	6264061.569	3435621.27	6464250.04	3564360.804	5988083.647	4551145.781	5809126.978	5074924.635	11903834.6	3527052.109	37712500.87	4008368.575	36477481.53	16415411.81	16780858.31	9274218.358	25958673.61	16197078.31	21570576.08	18234771.71	53926.70866	44398.14827	53271.55148	47654.80744	47768.08331	28592960.85	31789166.06	26925834.61	14712095.82	21447993.89
Homo-L-arginine	439400.7088	69614.98841	710134.7014	415781.0145	3091399.721	1507287.851	10823394.43	9450372.209	10804011.67	882416.3194	702394.7367	493008.1005	8332849.324	2855771.322	12012107.42	5821719.425	8241627.082	6956644.259	8323527.702	6622491.209	7153959.18	3825093.883	10195402.81	3420810.133	10211794.86	5890968.425	13526052.04	10725962.53	7666864.459	4883800.271	3767530.822	3612353.776	27506124.07	21566170.44	23740831.65	29412712.28	23125384.67	20518763.43	39853532.99	31237863.56	66075.69506	53444.7158	74982.2907	57973.12937	60589.66231	480050.4916	7642977.964	7565845.571	9725161.606	9198820.503
Thymol	8534868.841	888210.7419	10149734.91	8203642.352	20164573.86	9412338.459	17125603.57	13745576.81	26118223.23	17127936.99	12197946.91	10452791.02	12844953.7	5439377.344	18626409.9	12088315.07	15763357.64	13870615.11	24669798.74	8880724.983	11482159.95	9952676.058	13020740.97	14329081.08	18782437.01	13392402.57	17143372.68	10480027.83	15533311.27	17313235.47	22936059.45	10888701.02	33401079.52	20363023.76	40254528.84	23477836.15	40936444.01	38969892.96	41062149.48	25049213.4	1817986.949	504970.707	1091705.26	908424.5996	1189666.329	3738746.64	2634038.571	3212055.17	5577333.964	4645171.864
Levetiracetam	8340741.774	749586.1018	13479351.58	10630646.11	5822795.171	3162085.224	10682504.06	10433422.73	13457774.13	8175160.218	10094488.62	9388972.09	10040255.16	4481843.663	15850385.28	9560019.439	5078252.042	2730083.316	13774662.89	10125257.37	11515910.78	7798645.231	12838599.32	9072912.13	11358677.86	9669792.166	17725476.02	8032199.113	3943147.027	3215420.333	37759193.24	6534675.992	13719542.92	6495762.134	32169335.06	22120980.92	25335142.59	23485777.15	24334400.93	27228720.54	65285.61357	137302.3937	64332.77867	112986.0099	50409.45994	4622938.561	4188797.475	3914498.802	3034535.82	4788909.859
Irgafos 168	28663984.25	2606870.193	19221438.99	14871644.36	15005402.05	12707552.4	19618557.04	16846337.38	7014832.993	9918264.205	14686971.09	11238302.08	38238742.67	15456838.27	10586729.76	11198179.73	14580117.73	11594314.75	14519736.87	9946109.881	13129339.4	8724377.842	16023320.75	9038049.172	13553731.85	7492490.348	19138663.85	11343801.25	12896304.69	13349586.17	13314011.7	3573751.373	12441184.52	7622519.362	8274695.934	6116480.502	10327140.64	8935743.509	16222926.3	11223166.81	7383022.478	7237806.887	6321511.692	6614501.355	8008539.166	18902501.11	19132559.07	20548064.33	14235541.74	19788390.1
PEG n12	7340719.213	225577.5015	8038635.532	7024971.548	6200595.079	4171383.478	6359931.715	5893070.098	7080809.766	3631598.505	8302719.379	7919176.288	8027249.401	1457152.467	7748591.621	4501847.341	4553782.814	2971016.134	4561307.672	3342594.882	8642719.025	5221146.447	9578745.816	5088039.18	8937119.12	5772237.468	12081348.48	8420637.364	3764588.293	2030580.022	30074080.82	3268620.491	19547753.52	11115475.39	27658079.92	18587645.46	38336447.43	23594869.81	32477598.41	25936898.14	1517928.53	1698532.971	1691759.991	1635744.666	144366.1544	6599517.959	6973196.767	5646066.46	3681319.391	5349480.766
5-Methylcytidine	11589623.2	406000.1541	12132489.78	17164405.25	388029.0086	302500.4591	10774454.81	8920810.652	7614202.006	2618540.879	8310357.999	5614840.633	5796701.229	2186333.897	10101987.69	13655568.04	22576307.8	18513832.58	16938571.61	12613493.96	7430257.856	5716103.566	9775222.812	6506691.012	9334784.588	10324966.23	12317130.9	8376036.555	7725703.788	3973159.745	16793801.11	1056387.905	6719590.565	3320597.349	14831467.69	11306086.4	14639072.2	13205156.96	25782285.54	18741571.35	70809.36271	60690.80534	66447.74694	56147.91338	56706.76599	33752423.36	34986870.32	22955889.75	22122146.61	22717876.81
NP-002322	12805125.32	2081180.031	10714215.18	7760426.515	36918818.47	27993892.56	22513028.11	18944619.21	15320381.62	11990042.81	10279542.78	7977795.886	18507062.64	8906380.61	10908816.05	8425432.319	26840188.94	20443597	26140351.37	19512931.75	12360532.93	8187421.456	24256007.45	18061123.63	21476008.08	12733813.76	9023819.78	7620049.136	13878694.4	10982640.96	18023632.84	4212467.513	7247044.104	5284186.741	33172158.49	25231079.79	14932817.92	10241093.68	17600685.08	12978104.8	6539638.625	6387930.247	6311261.107	6681965.777	6647360.177	9727211.825	10430309.76	9983914.931	10304168.51	8574934.958
Anhalamine	4951309.937	2339684.819	7924947.809	3881911.145	5121038.352	3474110.881	3744335.738	3368944.501	7215348.5	5746124.459	5153982.918	4854591.747	2596242.204	1561683.212	7446667.68	7371149.065	2013847.228	1821408.114	5591050.603	3399065.218	7435845.612	5310179.032	2343195.049	1768783.918	7057155.648	5886837.37	3196968.849	2916631.32	2133948.177	1859912.139	5599749.886	2595647.06	12602067.4	6973374.827	36752773.46	30123343.8	18554824.33	16185852.49	17522011.34	18941703.07	460401.3854	449184.2178	596840.0581	834953.2385	105986.6835	3951059.785	3784401.639	3435584.028	3636813.571	3765642.039
NP-005397	8082336.668	1653198.272	7122843.321	5306967.103	11280060.91	8503895.532	11635849.65	9217222.936	15233107.18	16327035.85	8659937.339	8130476.689	7165709.306	5363633.262	8308080.094	11279714.61	12576264.33	13050005.35	18290683.57	14847633.68	6691437.723	10151387.71	36278754.08	20704386.22	9879856.543	7373992.933	8163557.996	9574356.527	8922401.396	11483159.37	5376836.351	4693839.954	7502508.69	4089383.497	9222146.243	14174683.65	10411417.39	10462057.11	6762351.969	8135226.318	6542523.63	5175292.386	5303263.216	5190426.592	5365746.176	7117991.47	6974722.624	6361393.578	6916826.673	6669674.452
PHENYLBUTYRIC ACID	2845447.663	6709700.925	6652229.409	5946662.208	6132776.876	7165178.577	9413934.857	6582590.248	9744148.076	7588915.891	8594964.312	9122700.071	8894398.743	5618241.977	10266758.79	3858840.89	5231839.934	5010009.049	9262900.807	2671931.144	9432245.815	2086625.703	7622849.552	4635051.432	7499886.625	4961710.966	5147107.96	5211935.18	8716415.035	3247965	20245378.5	7079493.687	26505319.31	26711790.14	29179348.86	20900177.24	19059644.48	25179725.58	16317070.15	17317156.11	2599522.464	6203843.9	2024226.463	4462154.557	3593959.814	1333121.503	2087061.707	1035653.802	1298880.776	3523536.793
(2E,4Z)-N-Isobutyl-2,4-octadecadienamide	1290894.925	95598.87349	6245191.504	4873280.165	10864641	7742298.53	1319175.727	1284884.246	9576534.722	7237769.662	18235680.69	14058310.91	6291081.927	2050359.327	36302976.83	29542234.6	7762386.294	5583030.853	15939379.6	8427386.143	13405075.48	7756417.18	4081295.579	2753295.224	1963736.455	1158699.729	871758.3502	765752.0056	907883.7329	609773.5208	7768521.03	898033.7518	22534229.54	14725016.85	33290926.18	22786574.02	7631930.949	6425525.789	5544465.002	4113166.588	493786.6419	410811.796	457774.2951	335592.8062	430285.7292	3372647.644	3451697.766	3205414.901	3306199.247	3039540.014
L-Methionine sulfoxide	3046110.715	251127.5035	6334230.999	5317663.786	1901771.837	1812884.38	1913427.447	2014864.974	2151354.31	1611376.562	6055061.705	5510835.935	4811871.421	1046020.335	2890993.249	2126056.754	4797311.968	4144534.351	2590213.574	1920571.971	2397261.104	1345348.336	2242065.643	987164.7411	660858.7001	611097.3229	2047699.211	1382763.6	2838486.383	2328180.719	27021669.47	1832549.637	10935813.04	6426021.991	8468704.467	6582548.133	17393899.55	10836555.58	14268738.7	9896840.229	293594.389	68082.28474	449059.4298	147175.1414	80654.16037	30312364.81	35280901.62	31917129.52	18409831.95	25180369.02
Ferulic acid	7795444.242	318851.2139	7488099.414	6726017.914	10352357.09	9656875.446	18416192.13	16429862.03	15446449.58	9932574.516	9804616.896	10019750.88	11139438.52	4571011.333	12611091.12	9496968.047	11319507.2	9877571.479	10963380.91	12049888.08	9740135.703	7431278.404	10344461.6	8186924.542	10252640.54	6738692.578	9344099.763	7241506.898	15562547.5	10669048.25	29121285.49	5431264.621	19043070.12	16133905.04	30029887	28949668.65	24128637.24	14940360.96	27850301.26	21129306.78	148713.8448	183444.5655	193578.2153	171828.356	91823.79964	2559080.446	2323913.732	2181920.292	1982425.244	2776653.699
NI3400000	9513851.244	1674935.492	15345772.72	14782970.43	8674489.981	8816132.41	16468229.67	15109228.64	14692819.91	8533024.757	15184147.98	14162246.88	16524199.37	8790007.641	14513207.23	13762802.36	8076923.547	9869356.686	12592978.86	11797545.7	12707199.09	8461687.251	10435350.76	9058529.673	11730392.02	9594126.463	14322913.22	14232497.02	13150602.89	10082338.89	31712301.4	8725963.436	29551407.83	27883707.5	21886890.04	16985458.54	26498030.58	23327209.71	27424614.94	35228700.61	91795.50147	253105.3739	108130.4275	310360.0829	69623.05186	6350554.094	360727.3619	8315297.745	11111964.27	5402214.609
N-(3,4-Dihydroxyphenyl)glutamine	14268564.27	1574790.6	19563891.8	18913257.86	31587489.42	15285187.85	13837142.8	8828107.687	10979136.62	21247794.17	14214000.58	16598318.41	12119845.2	1925492.775	13037196.45	7171433.924	13208475.7	13871905.46	18435113.07	15938957.35	17322831.11	13355987.83	15436357.85	12062423.47	15292103.46	10242067.33	12032749.45	6945681.913	34380942.05	18595173.07	14429682.16	3228656.497	25125349.52	29662644.32	6513213.941	4100859.203	14044769.42	5812803.543	6117666.953	4914212.941	36757.83701	32668.86165	38325.07303	33186.48768	34354.3526	25569686.09	34980557.88	34478646.51	11107025.07	16319786.19
Strigolactone ABC-rings	5346987.047	352385.2432	7960998.541	7318758.159	10728176.3	10899981.39	10139842.4	7727551.567	11618004.92	7424005.802	9818759.971	7317165.01	7652588.713	3485261.762	12620543.35	7231097.81	12556667.35	10500520.91	9819035.088	7167161.677	13477869.65	4079846.121	33766023.41	23359076.41	10374676.95	13978202.36	10264857.84	6790051.501	11153197.08	5824517.203	27564177.8	8918047.893	18737643.76	11625094.75	22505600.2	24595375.15	29954069.32	24763819.37	23097564.01	20331367.75	1029590.733	2680354.315	989026.5025	3549297.667	2822626.735	3989976.737	4325172.688	3555325.033	4212505.323	2961334.731
MFCD00130070	3165230.752	212638.9712	10229316.92	8904402.718	10074595.72	7290557.278	955245.5463	815804.1404	829797.463	363670.8506	1151037.785	989049.4597	752205.1434	814613.6985	1321417.101	801407.6536	857946.8533	683254.4095	414328.5018	349682.3249	5577720.752	3590660.651	13129936.86	8919549.703	18682326.66	11701730.36	5060738.757	3641550.007	5855074.78	3485555	2011539.481	558174.0412	1801452.015	1345914.721	1269681.453	1300169.643	1182458.284	1421413.994	1294808.208	1464233.504	47031.46584	96611.10654	41670.9975	68386.87174	152877.1952	21013982.1	23864977.5	24625483	22761954.28	18694531.64
orciprenaline	10831405.86	746671.1432	7149264.769	8901236.271	8348416.655	7337653.614	10488274.79	8397677.557	20049995.01	11415272.23	12629658	10456253.56	9352341.824	6335199.885	8911620.965	10609751.76	8804225.283	7705747.293	8922026.454	5871686.973	10507360.25	7132594.532	8432846.914	5736438.816	13857305.78	10874615.65	12077721.86	11812319.47	11496889.34	7468385.806	21897734.12	7186825.128	24323210.7	20247587.89	35289356.29	30614124.61	25301214.09	22557768.75	31503185.2	22104511.6	3702426.132	780391.7349	3381215.278	2718210.043	2994658.273	9558319.445	8074052.021	6013195.072	7162563.176	9390325.864
NP-007138	10674971.96	1355127.195	7322359.962	6396119.657	31670758.34	22800160.83	18042274.81	15708817.86	11063913.71	9242770.794	8927460.882	8685107.703	21542777.94	8794982.921	5868972.548	4417486.784	29108478.4	24261985.02	31566470.88	32341019.25	8398873.178	4909761.288	23948043.02	15172464.45	18196212.03	14616306.66	7735248.268	5723813.951	9061115.026	7739587.67	5274527.631	2519859.433	12809759.52	4194603.743	7576091.771	6095496.809	30979592.69	18543573.03	13548902.96	10121515.16	1556936.256	1510830.432	1351751.179	1566377.908	1630895.087	7183804.644	6486219.626	5855589.92	6638327.239	7216174.604
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate	5033910.152	54881.65071	4899386.656	3673032.663	3195907.47	3325034.78	551614.8293	356537.5834	1430700.677	2203475.833	4841876.512	1270117.405	626739.0558	138243.5687	2340474.634	3817325.035	5553931.926	5041007.253	20005661.69	19328836.03	6957709.562	2576856.592	860997.5795	645047.0189	329070.0413	912736.8209	3611843.346	5197078.964	9618821.406	3131431.942	28266839.72	3874487.435	12466131.6	6127755.283	2302085.217	1659409.007	15977829.36	14250125.19	5530791.667	3394130.375	52435.18354	134186.9204	76039.31988	257027.8263	342569.1827	15239493.78	10595520.26	20394577.88	6640916.465	21161272.3
Ethinylestradiol	8000265.491	941390.3651	10966993.81	10092707.16	15519399.45	11833789.03	17048425.01	11584999.49	18307400.65	11737904.02	9467352.547	8891454.381	15617627.19	4835987.297	10984268.69	9463540.766	17549048.3	15264476.09	24427453.58	18071510.23	10024607.36	5221451.861	22335687.84	15265078.87	16136618.92	10961916.89	10799897.27	9035753.845	9607993.277	7649631.355	22242402.7	3080881.66	19616207.38	12472287.2	27700520.31	20866760.75	34817942.89	24379813.2	26275162.4	19346697.04	2060390.242	1886768.563	2267855.876	223465.4549	850884.4262	5775200.785	7052864.28	8839259.016	6968100.134	6133386.534
Cyanohydroxy butene	6355793.418	210048.6092	7929872.88	6646418.302	419547.2103	160637.281	4041463.747	5221968.216	6783843.674	2287471.678	6385957.049	3792329.113	7726756.973	2929387.304	4580295.874	5991386.662	998930.4285	334472.2948	6468062.087	5130765.229	6849777.307	4684743.292	8983631.451	5367168.986	4496049.459	3890194.749	6260857.671	4870497.817	745208.3469	293660.4151	35058092.72	8415225.157	463844.645	1147138.281	20668055.2	20913982.34	10788839.58	15600461.98	15961543.87	29172870.15	79850.73402	83880.32998	36496.91253	108370.1161	100837.1705	9471285.683	8409314.826	3581900.191	5255701.341	3811216.642
Zalcitabine	5501477.571	276364.3036	11502329.12	10657745.33	12199872	7110538.901	6574186.849	5124088.597	10791296.55	4805095.558	9231513.78	7803202.084	8367282.838	2287215.929	11197021.77	8656530.811	9531567.853	7570446.551	8718025.948	6129936.067	7920717.152	4560599.6	10296788.57	5291536.222	9381142.802	7037874.058	11903951.96	11167469.58	9173519.298	4969042.285	28968943.64	3963978.221	32891012.97	21084617.48	19310855.39	14698881.55	27419850.67	24372813.96	22660824.93	16527805.9	65723.35797	60134.82963	57682.20439	51840.68528	42029.40234	8410945.554	9049737.62	7822961.463	7558024.573	6702275.133
N-Acetyl-S-2-hydroxyethyl-L-cysteine	1230839.232	286455.3617	827344.3175	878972.4838	871442.8614	760616.2112	1666321.938	1350643.208	1607613.54	700410.3592	5038364.009	3273571.134	8051159.208	3771622.178	4708743.139	3676347.243	10744686.83	9435605.167	13562120.82	10675309.77	1427535.476	1363037.225	1030723.868	872360.2354	1112104.676	958086.4727	1122604.357	631781.9947	1527791.258	600286.599	26624992.11	4440677.084	17180471.89	6053168.106	11934887.58	10911307.95	15694452.35	9978424.103	17296366.55	12884546.81	47819.86882	27320.54414	57915.18415	32053.98674	36692.73937	2820422.954	2891463.777	3694590.873	2512619.052	3427070.512
N-Acetyl-L-leucine	3273229.819	7503424.505	1159181.04	6508267.317	17888553.22	10771741.42	5177379.205	410821.2168	12913790.32	1341428.879	1357147.187	7636881.586	3113600.209	5608863.479	12689936.14	3647123.869	3309666.385	819807.1953	10394282.7	5675327.708	24486880.35	10566179.01	10721512.26	1218734.49	1591188.765	11704344	11261766.87	4078519.733	5148695.156	6642484.808	18570624.54	30925854.09	7330409.054	3937875.897	29270342.97	19912823.56	1348357.964	3417393.602	18271492.32	11807493.71	1193491.78	392145.9156	867866.9491	2499506.708	1499385.873	1773051.301	574592.6701	7299417.186	8583695.934	7553607.528
Isoamylamine	4490491.555	68119.4413	3384136.971	3090803.102	1551554.438	1346477.779	7021672.521	9741880.669	13667395.75	8675920.726	7078444.871	8918750.246	4051248.846	3441734.333	1182479.922	2799191.669	1570480.921	1727956.033	10571824.73	8169867.446	4373630.471	3538069.825	9759612.258	6358361.471	5762664.524	5383648.421	3773733.843	2941210.049	5139025.175	1502291.88	18454032.73	3091437.1	4963094.959	2962489.191	24959712.25	22598018.36	22626784.55	16304360.3	43539183.22	43086836.82	256261.6933	566478.1126	595441.4679	474305.2558	259611.6803	5206731.321	5367597.043	3507487.018	2600477.419	4619034.969
L-Prolinamide	5959171.553	73447.14046	17867130.3	12205570.34	7493450.894	6208813.297	6718063.221	6619905.841	10188023.43	1387208.168	11979271	10780669.91	11018175.62	3119439.568	8264934.737	6138826.789	9035657.637	4482179.176	5810071.177	5508499.888	8319452.837	7046550.416	11434612.8	7699296.822	7886776.279	4837809.476	9451594.509	6395494.373	8061227.092	5692501.449	21544205.86	1672569.22	22788428.81	9240323.192	8423650.853	7650198.858	21772189.52	19001435.39	40699916.4	25771398.91	1052048.577	50026.7644	96499.31869	59638.78176	66324.4731	18642026.83	22205551.73	18797633.02	10344841.2	15426148.11
N-acetyl-LL-2,6-diaminopimelic acid	1699829.347	76179.38411	1616585.304	757636.9485	661794.8705	960589.3102	2069739.403	1490729.504	2358320.89	977723.3617	4777005.558	4167753.482	4045378.025	2240043.676	3744575.102	5778356.878	11087832.8	10591939.33	14717515.96	9249049.794	1792694.191	1326929.492	1222368.334	899439.5776	740902.8862	1208857.965	1818479.952	1257202.643	2267976.691	619722.9042	25915215.91	2461388.754	20259129.14	13022122.4	10785408.87	12495903.88	18637124.34	11298286.22	21469559.72	10650872.18	39121.30755	21533.29952	50881.67486	25841.63779	30843.45608	4924129.508	5265297.696	3663598.637	2229830.644	4487186.251
Anisole	14698120.69	2697798.532	16909580.04	14575689.72	14716434.52	12581553.81	12814097.62	10903747.93	15247038.83	13738554.24	12148175.54	10950907.79	12426201.51	7267445.228	14348130.62	11525862.53	14253079.46	11038424.94	11829431.56	10114746.86	15470071.43	10635649.58	30515788.59	32528595.7	14978121.52	12152105.11	26816976.48	18201582.3	13436714.46	9424429.825	18753633.89	3525575.091	19078465.18	13052560.36	23746079.03	15324889.99	17756489.22	13513048.97	15599347.99	16327177.63	8711195.606	7554578.396	8884172.247	8894652.763	9028690.179	9794555.583	9974093.22	9305352.442	10235378.55	8955392.934
L-Isoleucine	4501179.231	813660.6589	4408379.246	3119991.775	11481309.54	7107974.297	4721078.923	3559474.066	8824165.195	4326610.707	5812057.969	4906158.719	5763317.177	1213210.968	4141912.53	3290559.559	17667021.86	14195627.19	6672847.574	6384958.743	6707742.55	4534749.074	5087369.48	2414052.948	9128844.17	3868616.309	4772571.965	3463899.003	5690777.721	4295709.644	28657490.94	3572721.253	13995249.5	10731026.52	21284950.38	18283406.5	9838516.302	6486815.494	14658529.25	7737429.383	657192.7813	35705.67294	744840.2822	472435.2738	513448.0676	2445374.149	2534694.392	2065349.713	1963480.072	2073841.8
moroxydine	10219960.54	88512.81188	5331747.44	5751127.15	21228552.91	21029950.15	18151908.69	14539324.58	21258399.12	2554472.47	11912538.26	11013866.03	17658247.67	8704305.139	3933980.789	3386333.109	35001105.57	30389417.71	19796823.21	16131863.54	8807400.368	5739260.745	10721550.33	6913190.933	12841375.73	13962717.65	9794198.67	9301300.974	11312354.11	319867.4507	6378193.111	803116.1094	5760029.439	4629639.64	5740089.105	5075697.508	5415783.533	5289547.059	17558860.98	14276229.35	201172.2322	31287.14097	62270.57301	123973.3718	42940.04818	7100831.044	6919561.028	5316766.103	4734499.77	6683254.673
(2Z,5E)-6-Hydroxy-4-oxo-2,5-hexadienoic acid	1615427.53	46630.8569	1527541.926	2147641.227	1639949.685	2707581.235	1306754.538	1713000.37	2729984.68	2616224.001	5865204.808	4788662.736	7733941.319	4659218.82	3241406.519	4502335.511	5251654.548	4540226.557	4493893.626	5417721.188	2706915.575	2344546.788	1763979.548	1675671.779	464607.1377	1975150.757	1174108.021	1942820.461	1415342.436	281669.122	14911462.87	760720.6991	29666895.29	13675281.05	7804424.567	4540674.037	9685893.987	6712780.449	10297464.74	6513972.133	52910.43088	30835.40541	63899.96341	38172.98619	41494.08275	1510213.858	1349749.448	1017782.401	646116.8838	1616064.152
4,8-Quinolinediol	1101475.142	42667.70807	2012312.043	1310775.196	4683256.461	3232754.106	6934447.693	6175258.422	6272944.531	1418474.951	3199710.192	3035202.325	14593048.31	4475452.709	4024229.038	2829464.137	13006735.28	10053989.15	3347407.244	1584328.413	1575170.921	644951.6438	10194382.43	4709569.884	4395803.977	2881160.376	11644771.63	6621700.492	12056451.68	2605174.615	26602411.15	3377814.753	13012133.07	8685500.488	4427823.319	3522864.196	11933178.95	9069254.657	20796954.46	18605239.06	83649.67024	28988.33771	74848.08742	34770.02323	38930.14247	5145479.494	2571796.952	4477642.673	5363655.035	8405548.458
(6S)-2,6-Anhydro-6-[(1S)-2-isopropyl-5-methylcyclohexyl]-L-gulonic acid	8490429.1	630273.4606	8694619.61	7900351.7	14904303.7	5130237.069	11120812.69	7665595.85	23401027.11	6535828.525	15349820.33	17262696.04	10299715.85	828057.262	12468606.35	7801907.971	12526694.61	6463658.058	7461309.004	4959892.38	14539700.88	2738909.615	14723011.94	846598.9813	9306894.887	3753671.092	1339645.887	5439537.575	6310187.336	5373343.139	9822714.137	2680615.416	25571714.39	9572166.713	16284739.11	11184358.86	29235791.52	15327452.69	19046515.18	17515422.61	9196330.828	13601251.98	7225275.266	255310.6862	809137.6269	3915415.291	4877057.485	5980384.04	3334856.525	3894457.75
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid	9140011.691	1069787.841	5534945.509	5689740.125	19982490.66	19300701.79	16519246.2	13856351.49	12867578.83	8696655.874	7535194.867	7226923.118	17171638.04	7332882.079	5882298.258	5044893.186	16872565.6	15553560.96	18446921.78	23301772.29	8907690.233	4994876.41	31544470.46	20566242.24	19061794.25	12508194.03	7253717.178	4339655.805	7985758.425	6143022.173	6832435.459	1438043.934	8723000.104	4659582.217	10178218.04	8040240.599	22333440.9	21296532.64	10490127.24	7305840.802	1360552.82	1537715.313	1417991.249	1454823.319	1324417.893	6137396.422	7356036.107	8079871.114	7456872.117	5609869.412
Glycylprolylhydroxyproline	2068678.734	75982.70922	1571721.365	1468664.629	2808287.714	2933965.804	3215597.006	2926102.001	4659696.648	1865825.614	5819238.884	5356663.212	9007565.704	2949988.877	2398086.854	3182996.616	6499670.767	6493069.394	5147376.317	4243805.877	2772032.074	1306093.52	2636241.751	2019863.232	3977232.758	2937672.026	1812389.134	1779252.945	4663115.242	246590.6969	20779410.26	224450.3528	30726066.55	18138884.39	18356161.91	13080030.21	13006767.57	11419851.69	21819348.16	10011114.92	54579.02705	40040.36188	59166.09665	45441.08882	46478.41303	3291990.862	2928292.65	2390000.317	2090583.637	3295312.935
Iridomyrmecin	9025620.706	737255.1732	10890537.42	11412844.46	18971268.85	11560407.5	12141355.71	11036990.64	16295288.26	11083430.63	13511005.16	15231589.76	10333137.94	5493690.615	14862190.77	11617676.41	16205252.84	16272657.12	10649059.62	6058297.989	11533257.98	10131328.84	9287812.581	10795023.76	25015621.09	11416754.75	18358528.7	13445819.2	12947229.91	10883183.56	18664513.07	10637413.56	31394665.22	18787361.97	20891057.39	23335486.54	21179140.65	16735381.35	27587392	19672499.33	817737.4241	501444.3072	1812094.928	594561.9579	1229872.108	5523544.96	869775.1389	2873592.509	5131762.94	4785350.057
11343172	6696332.025	1178580.605	12584991.43	13881488.29	12586729.63	10639262.66	11174482.61	10412219.9	21886867.82	21585593.79	15821649.54	11712405.11	8107073.563	7373555.298	13043088.27	7435488.336	9514088.823	8505924.179	11317790	6332754.265	26909404.76	21985850.78	7910099.933	5293507.569	10242115.47	7333329.042	10691619.42	10018111.76	10120646.94	10285952.42	20403194.58	6076854.731	20945486.42	14059687.95	29646855.73	13338461.53	30787180.88	25024315.32	34403171.16	26301650.87	3397760.092	618585.5235	3433916.902	1132625.667	3942116.379	5895850.597	5544632.544	7069877.89	5303187.331	7619584.332
Orcinol	8442581.421	1482967.664	8018824.414	9781662.428	9802645.177	9636991.522	7986867.802	6407251.496	9413983.955	7609297.281	10327255.6	7359756.369	9418183.184	5062099.818	9684439.699	7951640.957	10745336.31	9653702.589	9522488.309	7292803.462	10468431.86	8608107.203	30864593.81	22350790.11	12017594.54	7762386.956	12584449.89	8305954.731	6913487.743	5071512.63	12970709.21	2211512.991	9552122.047	8043307.167	18035568.23	10721613.49	18574444.94	13100540.86	11272302.52	8873228.054	7750919.413	7588472.904	7621145.379	8200318.104	7766001.283	8681737.12	9066442.004	8741119.292	9597020.794	7963497.758
Arbusculin A	8412273.171	1343351.963	8224342.77	7339390.748	9346534.597	8106846.258	8626832.59	7960564.686	13190454.56	11020287.31	9345353.093	7456518.128	7655429.247	4154361.452	8307548.191	9289340.033	11852544.01	9078476.614	12149211.38	11246383.55	9603269.943	8864670.19	26506202.06	21097606.83	11240483.39	6770448.633	10765122.92	8202180.288	8272759.886	5924116.89	12369864.09	4996089.711	14166061.46	15157044.5	9677462.417	11099104.22	18811397	19237721.06	32215313.24	17348985.31	4722554.865	4933788.747	4688684.517	5174170.18	5734133.559	8761277.778	8622961.917	8328031.635	8866258.012	8607069.444
Tetranor-PGDM	3802278.885	385224.8523	6529678.689	5229646.825	9479730.683	4768933.964	6375725.093	6077190.839	10531038.82	5595355.683	5700429.925	4779493.504	5985645.42	2699115.342	8976063.984	6699836.84	9309377.486	7721047.177	9888137.434	5908500.665	5107533.796	3713003.75	6846123.844	5426035.669	6196275.89	6307599.493	8844015.299	5919424.734	7038656.992	6043990.957	15630665.56	4390252.051	17060756.08	14076193.82	18981643.82	12465051.63	32571159.02	24859418.36	19762834.52	16972856.12	681255.7484	271007.3553	607688.4438	766583.5173	254828.0021	2873183.267	2983431.977	2755065.061	3745109.798	2446731.781
Prolinamide	6801455.52	169007.7318	10033372.9	8859835.837	10755019.86	7697765.006	11318878.78	9117634.878	12080862.97	3085626.826	9463251.495	8565915.344	9010694.214	2756606.58	8314104.007	7894004.637	11318688.35	7241336.704	12342597.02	9744626.546	9666387.167	3667814.528	8828512.316	4369024.069	8823589.327	7386061.009	13043540.87	9888950.136	23901371.49	10744847.7	22423374.87	1563255.428	27178178.08	16655915.63	15684556.83	12952099.52	32267587.32	21148271.11	34677095.64	23477289.15	57029.04059	27709.20831	76838.6621	33922.75823	41217.52865	14799466.25	13138045.89	12288278.52	11780836.12	16461949.37
4-Hydroxy-6-methyl-2-pyrone	6087400.467	830628.6196	13037760.98	11502557.78	8022061.881	5939551.064	12466975.54	11000229.64	9738478.529	6538565.982	11595298.23	10287610.32	15186433.05	6134737.007	11376573.6	8098527.237	4849231.603	4177888.576	6071446.066	4479397.47	8216502.669	5585878.898	11450882.53	8296070.597	9450606.323	5860190.565	12105269.6	10416908.48	6412105.1	5278189.451	21909828.02	4091537.2	28182314.03	19837766.44	25818826.09	21332440.81	24279084.87	19692033.67	31224126.33	25661897.79	579121.3738	665399.5266	848221.2204	863484.8198	837901.5564	6142966.496	6304032.385	6207798.242	5805390.82	5904213.922
LU3453000	5463175.04	160272.6779	6013887.093	6913603.945	2753960.369	2297128.063	3963143.526	2501542.793	5028749.105	1819354.473	6432249.261	4648562.957	2256826.835	585558.3287	1251802.672	1915431.942	2308349.035	1949543.417	1337569.95	993801.4295	2382541.709	1804943.493	1890152.794	1707664.394	1070214.856	1084694.944	1086326.591	1030555.722	7129750.878	1488631.636	12220796.38	687000.7358	5097868.077	2903381.24	8186172.898	7192263.63	7369215.796	5577837.3	9690217.948	6374326.259	29935.138	21223.09856	33121.24943	23195.18665	26670.67678	25181516.39	26841092.96	16606707.32	11069273.64	18217100.93
2,4-Diamino-6-nitrotoluene	5751697.467	398059.9765	11479422.5	10243552.94	12522880.28	8876642.24	9717494.615	6155038.954	8679142.883	1771079.778	6450726.836	5013349.791	7895245.401	4323262.095	6638690.227	8761616.211	13709860.78	10444802.93	9162169.416	6244394.804	4985541.224	4431076.299	11625381.81	8741819.264	6366331.718	6169607.731	11067182.82	11243519.09	12313463.8	6993294.895	18450116.98	4084314.793	19765393.59	15162667.56	11479199.24	10791018.56	27682832.38	21533813.41	38199544.56	27151698.81	49895.44282	27873.70708	64388.78931	34522.2321	70627.04552	7795722.608	8427901.073	7312234.829	5010019.874	7278862.818
Hexylbenzene	3670296.271	217388.3505	2984768.403	2654696.03	4516351.149	3648670.024	1759761.453	1691492.656	6313479.156	2626915.631	28108382.91	23429789.45	3547092.076	1897535.206	14746209.87	13628648.25	4292895.169	3125316.02	10458788.2	8344556.199	2730197.806	2185381.98	2419463.931	1908605.723	1296062.148	1620745.766	3893740.101	3540287.113	1299698.983	713315.1552	2053660.368	474171.5644	6298481.665	5714449.468	5863236.489	4797535.766	28929234.26	24334661.62	2555227.884	2474715.356	4098856.945	3687539.555	3432673.011	3486563.041	4237562.423	6988952.776	7299837.752	8367592.575	9099970.83	7548081.169
2-Methylthiazolidine	12745479.87	527295.4132	13288480.16	10463297.26	18877131.87	8320543.211	12868523.93	9338487.504	16581120.37	3057229.613	13025962.17	11127299.57	11955042.66	3514684.362	11022187.56	7502907.654	24727467.88	17681989.02	23093155.19	17849106.3	13527850.57	7613113.321	14695025.19	7976479.941	28582293.39	17387843.32	6145901.917	4283785.617	31082609.95	17581744.45	12530601.88	1004737.282	7312096.33	4465793.01	22912900.88	15681733.09	12273051.54	8586713.064	17646345.31	11736222.89	57817.16782	37634.54173	63739.50848	44371.53927	48302.10596	24406333.69	23141707.26	20397675.36	19621737.29	24137408.72
5-Hydroxy-2-furoic acid	5705554.91	415395.1799	6015946.654	7639338.162	7105146.933	7297251.26	11823409.58	6976556.375	8527544.923	8409146.263	5799841.039	5140567.606	12055499.11	4145902.785	11929556.2	7990897.62	10274998.36	8403791.882	9092378.979	6378634.289	9018693.638	6014317.394	11331316.27	6757385.005	8924050.357	5859342.569	8722810.382	6184464.888	11575592.91	8626107.18	25249953.35	2996105.326	25713950.99	16679577.62	21293644.92	15057600.13	15076817.96	10862838.6	15659044.94	16399821.88	123299.1995	61559.35948	124116.7116	97658.95059	101939.3216	4534758.417	4593597.928	4465698.684	4538152.909	4383482.077
Heterodendrin	1308153.54	90355.3702	1424213.324	1247752.324	883084.0989	744895.1367	1462710.425	1023782.958	1822406.573	1251033.547	8757066.782	7672973.766	11713329.33	3587733.444	4754167.4	3682218.013	11242666.37	6478634.038	13417264.42	6143408.756	3643923.621	2024866.667	1068025.946	689046.2891	1105428.236	677006.0927	625263.4173	631354.6256	898669.8811	248866.9999	24324993.07	1298706.227	21898954.21	6133788.013	8031681.586	5519175.313	8269067.029	5702696.158	7531347.473	6133575.569	64792.67987	58217.73477	85245.51309	44466.52927	41202.61738	759066.6565	859213.0572	764701.4413	550588.2044	659155.0825
Pramiracetam	1031829.288	51260.07105	3800045.663	3391951.721	2625125.93	2128020.942	454872.8239	631001.0512	1108270.801	437379.4771	2366133.134	1827147.625	4612764.718	1258612.328	3519838.399	2275575.511	7443399.583	6102940.744	10509716.89	8227615.51	2519559.034	1250595.275	1532423.891	877732.8669	437485.5551	440115.716	1223289.887	1256597.207	1407363.865	988159.5203	2813939.953	207935.9467	8742864.004	5062619.238	5833697.704	4994331.509	30921118.6	24129936.53	2435963.18	1512154.884	50445.96267	32168.56606	56980.64134	35990.05974	48650.41726	3507890.609	3651344.896	3441719.379	2247306.407	3460688.334
VERNOLIC ACID, CIS-(-)-	14805293.85	1636204.534	12436092.13	9783904.832	23496963.91	15323937.75	16806495.32	13563623.64	19753576.51	14005543.43	10804784.75	8524061.793	15903516.7	5757842.495	10528482.77	10783791.34	18096352.82	13703220.37	15285398.07	11880202.98	14814461.64	8140034.899	18946939.18	13018676.59	21104433.69	15177030.99	13799381.49	10106880.78	11581961.87	9378694.558	16809531.2	4217788.67	8713330.056	6083611.54	28565927.17	22357387.16	15064953.77	11567241.8	12124396.97	9978269.462	7070226.294	6376504.61	5999474.647	6625871.587	7026818.779	10475019.59	11120322.43	11897917.11	11838707.96	10536790.92
?-methyldopa-3-0-sulfate	4229407.556	132571.0458	3738087.117	3467078.874	7635965.689	5118356.947	9036416.123	7676330.679	8649503.126	3631338.154	7529057.819	7014556.792	6126285.82	2289014.267	5126792.059	3972298.258	6196826.898	5118963.262	7088679.746	4588783.177	7542110.622	3800136.555	6078327.196	3843862.717	5083590.6	3322867.002	4463097.178	3551955.456	6192449.34	3914587.38	25855369.23	3795963.959	15815593.95	9632528.457	18497313.28	15981541.94	11359630.17	9036500.967	13224558.41	11668756.89	127466.5155	127160.309	128672.2293	99202.90023	89104.23503	2145438.202	2102137.79	1636084.827	1464444.671	1853426.587
NP-019374	5693372.427	248085.7241	8290018.849	5735994.836	10083176.44	9063610.743	13203437.23	7933946.42	18355934.05	23372188.11	8839192.921	9545028.323	9442280.931	6493179.626	12271495.23	10663868.45	11956208	10574563.81	12057784.5	11728345.26	10354863.17	7796799.004	8377200.068	23324146.17	11447960.49	6794912.508	12841348.25	6323077.494	8806544.495	10186102.84	24324181.1	5791358.272	16169044.76	12745488.56	26966631.47	20446793.63	28917701.96	22040482.84	31132842.48	24108958.48	787125.064	276501.7309	255033.1442	284102.7028	410569.0901	3777132.358	3503249.084	3625341.168	3753005.697	4108163.384
3,4-Dihydroxy-7-methoxy-2,2,6-trimethyl-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one	8194950.949	355165.6038	4537050.308	3716703.825	13600756.52	8984943.894	4492895.997	3352970.639	7138568.377	3450165.828	9739803.655	7947274.515	9207100.904	2351162.106	11158274.16	6137429.507	22265375.84	17417795.36	4565549.558	3529548.819	10161352.51	4837294.218	7030615.634	3992346.268	21450987.75	9824417.383	1693583.133	991454.0128	4910450.051	3426224.127	16715327.81	3147175.966	12953850.02	7799349.512	27534448.43	18309465.67	21356168.01	18692944.15	21239752.66	17830804.67	46342.09607	40782.21497	47345.32245	46445.6473	40570.11512	5706918.091	6038810.734	5328677.043	2960730.946	4688719.534
NP-013663	8139641.425	1604800.063	7363690.931	6710274.588	23621968.93	23782026.74	14708133.29	14001397.73	9997607.771	9522520.352	9533385.677	8049244.569	13392903.45	7439793.82	9659762.696	6482698.069	19957437.85	22539023.72	15340552.16	17020105.12	6779665.907	7080052.144	10109103.18	10536642.08	15728461.21	14986014.91	1686454.944	2256315.787	10474562.98	8266410.88	14179886.89	4216263.317	5180417.131	2954975.677	26895021.63	26486522.02	5218421.288	5056886.006	19185476.02	15680508.9	482629.6683	147016.9865	341775.3875	625072.4918	558037.0518	7694200.313	7512503.413	7274125.581	7279748.61	7586070.967
beta-Pyracin	8711782.936	462965.8515	12065516.83	9959134.019	7324458.164	7030025.591	7346939.167	6441724.475	12876189.92	9914524.313	8502013.459	7751369.45	11744049.02	5505694.682	14531920.8	11395705.12	27072715.26	10936408.54	14906970.25	12894617.96	11104319.94	7427468.302	10234533.7	7645289.013	7189306.134	8634256.097	10874336.71	10075706.94	8558191.397	6993488.231	22163705	4234672.353	13986131.63	11848214.86	22464708.33	17354366.11	29526516.44	20810937.56	17845585.37	13695156.59	124150.2061	69874.57923	150713.7729	83677.21167	104653.026	7524399.486	7866598.158	5436464.242	4841033.872	6246356.575
(+/-)-Metanephrine	2328853.142	158571.7803	3461066.082	4517020.148	11200352.4	6484248.181	2998105.347	2862005.868	4023286.134	4686277.101	3065879.213	2108280.63	4419746.719	1752451.901	4334516.66	2335990.551	8130871.584	6214684.374	4740139.897	4701938.268	3876051.694	3531756.641	6036289.835	3706601.265	6762290.888	2979572.641	5420339.543	3890697.271	5469998.805	3988238.351	19038554.27	4104578.512	19757122.16	18395855.64	13560352.97	10225675.12	26593628.81	17231268.12	18236030.6	12796878.64	77560.99192	136434.7047	74950.21359	75330.7093	188514.9555	3704508.267	4085243.996	3458223.854	3134140.846	2666140.825
Pro-Hyp	2884660.509	53891.99926	3963569.747	3094027.123	2018338.8	1359191.687	2972461.503	2258463.777	5171847.973	2338658.513	10049551.87	6570728.982	6797010.13	2168514.081	3952625.104	4282363.531	6454789.119	4705566.458	9363419.088	5543694.886	4658267.059	2744031.475	5666400.253	2830246.183	2896610.802	2067090.472	2432838.749	2476133.75	2940328.479	776706.8106	21564896.87	3800642.781	16876464.07	8139069.991	12134480.07	7226702.583	19487966.43	13939871.22	18090136.84	11221080.68	65409.86123	35935.0023	77555.08933	45395.2345	53596.95354	4807185.591	5635458.662	3431364.256	2330873.576	3387460.262
S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate	3894242.167	372404.2103	7630249.009	6193672.207	5339922.144	3998599.044	7269019.745	5867395.662	6676105.094	3494252.023	5863538.754	4417746.547	8574658.993	3303574.473	5139063.13	4686036.688	4047641.099	4596202.815	4829752.996	3898605.197	3646332.226	3479365.556	8023291.331	4914606.246	3031406.25	3072401.626	8145274.632	6864865.032	4794244.71	2868953.141	20287058.59	1455849.512	25478127.34	13741423.08	11943630.4	9059594.466	22151507.39	19013971.5	23700109.04	16227824.2	56560.41415	42573.24396	69427.78002	46566.82716	61478.54852	4767395.201	4540632.137	4113351.273	2870584.587	4834410.012
6-Oxo-pipecolinic acid	6166531.653	146067.5728	5000713.56	5969235.017	748022.7466	858724.9881	3606593.702	2592874.851	3603840.202	2948792.404	5368725.277	4541104.889	1741424.036	5991691.932	12002927.52	12105151.09	11468123.4	9731861.14	15277587.87	10112970.15	9052379.142	1473431.81	15668539.09	434476.1704	3113077.499	6454584.86	6655674.688	2852497.257	5159208.471	5328199.16	12433630.55	1544283.782	9268963.018	4037219.563	12224744.65	1666431.287	22734147.73	13492287.93	17568427.42	11466431.24	149771.9729	759567.792	1267100.996	116802.0571	631473.0382	21605555.28	22462799.17	14608004.86	8728906.212	17143334.8
N3,N4-Dimethyl-L-arginine	560826.1974	42821.16391	1097532.739	1325371.084	1222811.088	527904.1491	1451781.628	1288601.97	1092704.491	612307.292	1232297.775	572837.7021	2015817.962	286587.5385	596808.4178	575837.3932	1562617.553	1089764.322	995389.7878	779637.6509	1034049.521	301646.0334	734361.0356	475973.7929	182847.3415	111456.8516	1304383.526	675754.0992	1437890.872	1148127.403	5758266.495	188203.921	12769315.28	4553524.516	1107860.237	1100660.232	3981605.715	2629735.184	10885938.09	7851432.841	52817.82694	29336.68231	70397.72936	34967.43162	42053.85236	18349743.22	22650598.7	14737880.26	12304678.27	12800650.53
Ethyl methylphenylglycidate	6703474.41	510103.9917	6563114.201	5628862.617	12541126.65	10194338.53	16483766.28	14638681.44	20705601.72	20382558.3	7351895.791	8233588.257	9365563.285	3225063.367	10854023.73	9171186.852	13529953.41	10053424.09	13693172.14	11492444.76	9462561.598	9064477.067	23643129.75	7675751.746	10983803.72	11059039.58	11953528.14	10161688.22	12180004.63	15234974.37	19046333.11	6973473.363	19437524.58	9164709.893	22625736.16	15416790.15	23209599.91	21427036.81	29185114.06	20320055.04	1530727.735	1164275.409	1376320.848	2078874.529	556283.6544	3965893.076	3780497.206	5335990.331	8540287.309	4227443.471
Tetralin	5326913.459	1322322.224	5658077.424	5075858.757	9948725.129	12348575.26	15172118.75	10372833.86	12058629.52	9325543.722	8140415.317	6382652.276	12693743.8	5756011.193	10945899.62	7185235.723	15214229.91	12823037.63	15508571.13	11627858.28	14414429.73	6993027.36	9998526.597	6201931.201	14678828.63	8384521.759	7993517.095	9908466.595	10371822.47	10037418.25	20090829.89	4020999.462	15945097.49	16039143.28	21120522.09	9828532.006	23318545.88	26063869.61	25891910.17	20794527.01	238480.956	263244.9051	219251.8851	1257195.826	398061.5504	5984943.056	6225424.585	6569371.747	2919166.29	6207863.165
Benzocaine	1676899.952	109407.4641	2485388.895	1576281.986	1635047.885	1286956.987	2446399.274	2021996.06	6713309.913	4717526.463	4013167.627	2363606.106	2460633.588	517997.2191	6551637.658	4758849.669	4202066.862	3237689.212	7875708.123	5063666.277	1319096.351	479122.4832	2377380.367	1356422.085	4343410.775	3029112.511	5237302.926	3989584.468	1225719.607	757757.8509	13654643.09	430897.1049	8523338.392	5990381.506	12273023.43	8920336.218	28346817.24	21929700.7	13000246.87	9771864.434	127691.4166	147390.7575	264214.9275	110618.1269	251793.277	2245970.376	933346.6786	856864.2759	1856229.074	2407846.895
5-amino-2-(dimethylamino)benzoic acid	1665303.734	104700.2974	2930363.527	2532659.731	3888868.654	3089283.738	4580643.356	5445112.697	11929689.84	6673401.114	4647224.852	4844132.308	4694294.773	1796169.261	3763086.184	2734205.93	2072680.661	2058804.248	2228743.089	2096845.045	3671900.416	2450172.817	3909909.399	3174119.579	7882975.696	4360840.839	6735367.756	3827886.342	4761821.366	5094101.186	17982828.85	2540291.737	17214662.69	11992299.23	27894303.86	19780072.26	18824828.09	11390056.33	28188826.66	24883875.72	454608.8663	362460.58	683197.2686	296044.2361	406470.4236	1808898.9	1927424.08	1578842.491	1252965.517	1705353.43
Bis(2-ethylhexyl) phthalate	7918636.802	614515.8976	2319486.906	2176889.593	18878073.19	13407306.39	14061388.61	11137055.27	11163104.65	8081860.52	8135605.7	6753050.105	7679015.05	3445001.789	8521405.513	8073094.392	6084063.419	3193747.711	3853968.247	3085180.638	25676241.36	16251630.49	5750441.05	4259640.87	6207453.076	3863721.386	3243906.041	2065980.334	5663922.173	4033144.037	7934761.279	977039.2529	3198139.719	1945770.495	3516607.538	2320761.8	11324434.4	8920926.918	4155200.746	2788934.966	1464900.995	1441138.884	1427850.325	1233756.824	1452286.14	8816997.546	8377045.413	9136637.665	9590478.552	10024757.48
Tiformin	15407184.21	754614.0674	5073727.186	5081039.312	17135822.48	4464518.608	20088397.91	14323522.68	20544739.47	4849339.228	14814328.2	12844165.77	23389266.45	4661368.165	5669412.645	4481498.62	8623191.348	6788438.053	16488861.54	11704449.46	11777855.57	8807570.654	14178773.82	10602623.15	10362901.51	9483779.609	8112118.871	6140840.043	20098178.98	8452785.64	13791150.28	2133332.946	19100231.28	12497574.89	8900292.615	7181515.402	7452543.457	5402566.285	26146156.67	22046568.82	89224.03272	83964.73831	72635.25238	73162.15709	119912.8247	12019694.24	12750110.03	9509005.257	8337126.691	10688144.53
Cuminaldehyde	2826419.04	153909.3376	6306050.664	4210216.427	6178475.491	3953349.098	6690338.017	9271890.59	11354921.34	5462371.542	5764463.992	4567191.962	7592957.39	2040485.239	7798175.368	6886652.283	7527663.304	8260319.345	7693057.53	7197457.111	5191346.648	4145867.068	9886286.975	5173608.691	9203211.012	6876205.937	10088223.23	7000903.853	8895868.13	7598799.005	17129644.07	3488495.036	17956460.65	13541357.46	26597170.57	18604691.51	24125671.1	20303304.01	18184654.95	5564308.989	284748.2241	99164.12752	209763.5422	183659.2607	148268.6251	2184276.484	1867940.814	2252620.467	2863105.699	2580652.42
(+)-Aureothin	1462145.165	53787.05119	6586218.034	4394878.806	8203100.515	5461872.659	2780447.613	2345614.503	3510867.538	1837850.703	5426011.326	5072038.761	6460995.334	1005753.693	4631480.143	1822539.572	3681829.076	2946374.504	5038906.589	3668657.522	4096190.207	2205221.582	3733802.813	2233450.563	5382461.427	1639274.415	4267969.438	2351748.175	3797807.072	2640631.922	24641812.74	2169513.136	25104784	17250455.33	7027988.628	4779285.003	13389726.62	7266792.295	1259166.446	1309781.479	39413.13326	31205.02042	40919.97372	35993.62447	36528.44831	859633.012	1293137.948	1456215.681	790722.2502	593917.6107
HMBA	3578724.09	2671220.053	4630176.742	3550851.164	2290146.543	2578533.43	3167655.889	2783672.919	5689380.084	2572557.264	4409538.417	3363946.836	2416768.855	1120928.484	3155047.89	3156983.242	2468722.106	2574557.387	4315051.642	2804949.31	3099660.422	1946203.94	2249331.277	2171261.954	2109611.111	2096241.689	3748264.141	2469561.341	4515591.669	3384059.754	7150910.468	1973840.333	14743683.08	9742582.913	20258087.92	11611033.29	26431425.03	22022351.94	16455183.73	12645575.39	929606.6276	6074712.206	746317.6731	1265840.179	2662317.148	3395760.367	3409009.551	2478496.915	2333237.066	2838818.251
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol	9112127.617	1014864.573	22868897.91	9471609.99	11080212.75	10110809.85	5016551.162	4918230.897	6851530.262	6139888.741	9545270.037	11125658.69	8894324.497	7295730.973	10823684.66	7206939.344	8756615.771	6813731.098	7120994.003	5620556.403	10950461.92	8701251.722	7539244.284	8640762.096	12367798.87	8582390.702	9902269.014	7059093.475	5147372.14	5148036.338	12338937.08	3818364.337	21148058.26	25698354.28	6820772.553	20211212.11	14611854.13	15300011.42	10603382.9	16001930.03	1718524.979	2508081.847	245909.2499	1164664.879	405802.5519	4023664.555	4603781.877	6675394.662	7419569.776	7198907.889
N-Methylhexanamide	5980446.269	223211.7968	3635926.649	2890121.549	17284387.34	9836221.286	3382558.099	2606351.118	8033132.948	3878898.14	5236812.776	4647963.237	8874021.242	2484317.903	2817732.802	3645111.871	24193019.99	19677055.32	6318565.441	4924883.172	4329749.552	2129750.525	1808506.86	1252841.981	2986977.692	3114531.25	2598648.961	2479835.728	4188176.858	3234824.897	12707049.12	1709272.153	2299495.417	969871.027	12061273.71	6875416.04	1144321.511	1102477.907	7089102.344	6632822.836	43320.1289	107924.6406	146509.5021	139709.1272	102945.4319	1578808.815	1634503.867	1803509.975	1417831.978	1695958.895
N-Acetylserotonin	5861921.581	654730.4036	9314936.668	8447955.25	6554860.869	6632924.292	7790733.806	8272944.396	12467793.93	9894159.929	7538205.648	6591274.333	5989504.058	3251975.921	7184864.898	8244319.739	5374005.582	5881244.355	16362590.41	13889566.51	8885673.664	9309874.912	6097434.444	5062112.22	9381377.03	9218734.934	8145078.164	6690935.546	9005380.681	7761969.893	10281677.6	3548128.168	22070503.97	17023380.99	22890872.67	22366560.3	19673170.33	21141599.31	25612003.17	26948190	172057.3982	61334.53234	147617.3924	123058.9398	90130.34472	5443911.783	5935499.975	6264254.811	6124281.665	5171973.252
Fexofenadine	840853.8817	61762.96356	1829888.632	1740321.588	259018.2093	158192.7479	1837356.699	1258868.964	3514074.698	2558333.184	5746603.263	4992851.46	3644840.24	1020291.49	3039513.728	2815661.647	1076515.459	812133.304	1091615.181	707637.555	1583553.476	966914.556	485612.9865	286564.8355	2081316.583	2144602.269	1481178.464	1178740.386	235223.3603	234770.3134	15300005.43	1146121.938	8266715.97	4823975.156	23306851.98	13665567.38	14375840.51	9742149.599	6509757.086	6241168.393	42497.15179	38862.22308	44199.91779	40693.45388	40326.57988	11534608.58	12141680.85	11887859.3	8971090.872	10557831.55
Phenylglyoxal	6108425.295	371335.1642	7831178.675	7664802.13	8074894.456	6295161.782	8405150.536	7450947.344	11166949.3	4618810.789	7722544.401	6472822.102	8783453.003	3755330.424	8657670.853	6692090.927	7582876.783	6560677.776	10345894.87	6950215.35	7334776.63	4794686.215	8957884.21	6099149.349	10379618.31	7309934.447	7742851.966	8892436.333	8708807.164	4960050.936	20235692.67	4976690.144	19076309.07	14322536.52	19108829.57	14562617.26	24088013.06	10703100.28	21172594.08	16226148.99	163295.1062	126425.8991	163690.6718	114016.8847	121565.6608	6209030.222	5838863.703	5465985.783	5188303.085	6314203.934
PYRIDOXAMINE	2757463.08	398996.4339	6497394.374	3121691.56	12584425.55	7849590.275	5217646.773	4843670.692	4622392.896	3127457.879	2926452.982	2973855.66	7326031.446	2634672.323	6001480.34	4917007.928	14344225.99	11881078.11	5097490.627	3313699.603	4750648.697	2966159.46	3685453.617	2646762.931	961983.4625	1999301.387	2461859.629	1214713.962	8982653.925	8378454.491	12502896.01	3783402.35	23581927.68	18283358.59	8400478.732	9614106.422	8946973.277	7851346.028	11968212.91	9545992.107	72544.12204	72123.17605	154545.7871	69555.64177	150947.3669	2725188.275	2705001.368	2226510.271	1536579.335	2174447.207
5-Formyl-6-methyl-2,3-dihydro-1H-pyrrolizine	8387441.686	2072424.815	10351570.37	9144713.338	7910657.718	5640429.305	8505671.625	7830745.347	9659022.667	7720772.006	5041602.581	4585762.807	5478276.569	3674780.186	6233177.775	4779264.984	7561798.919	4929185.115	7922391.231	7410004.177	7772120.55	4457018.798	23458789.59	17603055.85	8586241.092	7556761.496	18909619.29	12950324.77	9293480.712	7410104.673	11653601.87	2981321.756	9251088.592	7387100.502	12158455.99	9128913.445	10025811.99	8331123.401	9250070.163	10871956.29	774274.747	2027866.783	828957.929	968647.965	798429.055	2619408.559	2388276.304	2316369.614	2597419.871	2788330.481
Pipecolic acid	1903506.372	439282.2514	7694619.798	9220370.043	6718318.406	2545682.589	4757591.886	3636189.695	3543220.871	1790528.623	2630599.231	2666360.676	4207367.205	995656.5976	4217270.699	3808706.981	4601914.489	4525623.717	5030927.061	3371496.031	3537114.195	1716336.528	6136051.154	2458243.197	3817763.621	3456470.184	8521912.45	6327449.265	5281969.118	1844283.166	9646092.183	450978.3136	8580318.016	5028845.679	5721256.741	4114086.791	23297003.2	17246212.4	10292294.07	6852017.817	45448.71805	35942.12718	484521.6195	36729.36643	421435.7871	19066360.27	21141616.7	17954283.45	14247932.95	14716404.08
Thymine	5855830.567	481846.2355	7055412.691	6140765.076	13827797.59	9607919.022	6473798.498	6472239.533	6751777.33	3578427.178	6646107.577	5940032.368	7769242.238	3569495.616	8145027.399	4777973.452	5770506.667	22615295.74	5685448.579	17426948.98	7350202.78	6277896.604	6799300.878	4873081.246	6170188.938	4097761.86	5121342.266	3699044.676	15919999.18	6853592.515	6552830.464	2355109.921	4631088.189	4340062.746	7418049.532	4626564.143	7640507.303	2674237.188	3812544.225	3831442.836	128831.702	146490.6832	131566.7273	113577.0345	115309.0811	12580298.98	12680496.6	12286371.42	573986.6116	12100470.21
PEG n13	4906751.174	201161.7223	5252707.202	4077271.996	4603084.904	2520488.028	3292541.217	3323020.048	5224719.713	2681785.231	5667843.361	3677476.575	4503945.667	983710.4372	3307696.257	3206226.507	2216558.872	2093332.591	2414866.869	1916846.001	5062778.539	2891728.64	5200991.337	3108475.968	5194095.018	3936708.481	5336198.465	4984973.188	2801060.753	1408944.803	19687363.29	1678561.377	11661195.1	6022848.562	15345689.12	10554695.37	21076437.81	15131761.87	17860146.28	14859625.25	1039255.128	961357.2329	1218052.957	854714.163	513772.4987	3675562.366	4678838.851	4754166.057	2569782.913	3087447.639
Rilmenidine	7434427.146	487192.7089	3115138.053	3279121.709	9909366.303	7600210.605	6818138.209	6721425.447	16540231.5	16541401.95	14148657.47	12247754.33	9367027.935	3580183.207	7438689.142	4700740.704	3194460.519	3606933.038	4108503.607	3877264.434	9619821.161	6739241.965	9631305.454	4851906.261	16754152.96	6986590.62	2924330.027	2970632.683	7713595.915	5795841.47	10223852.53	1744758.229	12291086.19	8684210.946	21843516.24	15281901.18	3609130.366	2125738.197	13264385.39	9332007.445	507774.5273	81375.81436	77680.73982	77672.12404	513579.5959	4205927.455	4061815.881	4324588.902	3106129.265	4580744.473
Methyl O-sulfo-L-tyrosinate	769359.7168	111503.5494	1582591.913	294588.7441	1013738.832	875330.6925	3232730.05	3658521.199	2065819.631	2874258.059	1220931.971	1290561.138	2148657.074	1811337.03	1398546.941	880262.9384	1239953.89	979839.1845	1106124.572	635393.994	735099.8096	703743.3907	3534885.441	1283729.121	740425.1158	444153.8015	1398329.835	1067374.176	2977077.748	439460.4374	1613146.97	528035.6793	2665563.028	1009051.009	4140973.613	2498861.781	2701505.19	1834510.455	23217610.2	14199363.99	75323.68508	43011.91773	69661.21814	62188.12254	66973.87883	2682060.175	2670371.445	2182735.514	2125178.133	2277964.407
L-Glutamic acid	399365.7148	41907.74927	199037.4873	368930.2996	224570.4474	94183.40233	255954.8527	343323.1617	255460.0111	158208.4861	791814.2011	771210.392	356521.3064	124370.6788	170465.6179	178966.9027	744420.3174	749469.6438	674844.0475	465840.5092	591042.2142	424025.0288	89491.0023	36921.08193	43321.91265	47659.27035	45434.2878	43571.32829	61137.01991	67487.21285	767268.6043	65604.66531	431603.9813	283766.0403	489866.5772	205943.0297	429923.1751	235685.38	628016.6276	287683.4034	71735.151	44934.94087	59425.92245	34185.93471	37971.66194	18316688.94	19176988.8	15746928.65	7281078.103	16774228.02
NP-001346	3548775.559	225088.9011	10164718.21	10931472.86	1167399.522	918792.9697	5716786.206	4096476.695	8093294.693	3516965.209	7404913.417	6669998.842	7515736.771	3310643.652	7478685.384	6513273.507	1531756.606	1532067.085	2811365.596	2262309.599	6992789.218	4690715.441	9083927.16	5149020.941	7042279.462	4085513.048	8549312.35	7315493.608	1044970.787	516601.0722	22021237.01	3004608.833	10402565.51	7769622.021	14339311.72	13009928.71	21184540.82	14360510.53	13924727.67	11684906.3	39100.37886	37177.45001	37200.10403	36138.37963	31219.91986	2445234.053	2752247.076	3303372.251	1662804.318	2653892.624
5-Hydroxykynurenamine	1902485.082	165490.0222	3379302.035	3027969.471	3532204.918	2399508.601	3492593.468	2917002.7	4392325.171	2099529.867	3830346.122	3531668.609	4858091.029	1349925.542	2843362.269	2875712.005	3801239.904	3409781.433	3130590.885	2366984.462	3022961.85	1967455.319	4244563.448	2109519.859	3550108.58	2772701.568	3562789.783	2734866.917	4522730.532	2910063.778	14920952.58	2149926.519	20466333.53	12896778	13038608.78	10308269.27	16169851.13	13857554.99	13365724.02	12230968.4	124126.2042	79598.38274	107445.9506	68508.13588	71823.39863	3264846.374	3177816.685	2766418.704	2649549.389	3097580.993
1-Isothiocyanato-7-(methylthio)heptane	3049093.381	168117.1938	5258756.887	4520693.16	7894880.224	5485261.929	3758767.804	3474725.289	5475927.369	1534961.416	5397009.921	4233221.141	6513928.329	2642369.237	4324569.966	4786951.844	10085738.3	8859890.203	6713345.346	5629716.777	5356059.254	2681580.51	6301767.274	3716475.62	4027519.836	3517142.918	4745522.567	4693661.469	5317705.509	3822645.152	11973921.75	2593595.145	21562109.61	15464648.25	11268222.67	7836835.965	11405744.16	10357115.28	11305078.25	8947454.632	77102.39345	78304.3263	97864.13758	65012.43562	82720.68278	2255913.451	2212038.878	2144755.742	1356540.912	2225443.1
{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}acetic acid	9306088.981	3052379.054	10005197.21	8196094.711	11833775.36	10948443.68	15864546.68	11055961.82	17708761.66	6128026.375	12120725.95	10815498.04	11854744.88	6133986.798	8476561.335	8483066.267	14575412.63	12014240.31	17971511.52	12553172.54	6081882.969	8596206.085	20508731.82	15824488.25	12382025.75	8972438.311	8002148.455	9323342.602	10551982.34	8775849.248	16375457.67	1419679.901	16025201.15	11067408.61	7213743.284	17914197.49	21126452.27	13320216.8	5430001.241	12310020.34	3528542.125	3910692.087	3757167.22	4051237.261	4266167.057	7125107.723	7384262.157	6605041.295	7887528.494	6078169.54
N2-Dimethylguanosine	4801640.559	201612.4683	7571224.488	6847623.155	3420696.675	2650465.009	4909645.646	4559670.012	13062291.15	5243622.317	8087790.051	6176851.63	3639107.791	2262066.155	9169426.371	9002404.333	7113563.45	5945376.046	7002817.575	6023054.566	4835833.942	2950756.779	5969991.508	3939412.154	10537578.08	9527135.931	11955549.41	10513511.11	7255183.963	4300087.021	11076874.59	2628451.333	16979888.11	10803834.33	17187095.17	11939795.31	22633678.44	17630418.64	18027570.73	12073872.08	43261.38845	28786.46103	45862.36518	31553.5876	33911.88197	8200687.584	6864862.413	5535189.668	6734670.531	8448953.027
PPG n4	10552370.5	999640.7333	10997097.7	12145045.57	10032746.07	9341598.496	10524303.58	9250181.802	11266204.39	7992504.387	9482458.589	11791300.14	10819070.98	7139157.235	10341374.89	8768960.711	9973899.693	8089307.272	14779446.73	10907045.44	12246963.42	9616962.526	9388412.456	7052911.887	9819576.051	7858873.932	11691261.91	8816773.711	11423519.12	10417875.85	13057959.05	3697446.982	22144719.36	15850288.31	18021840.83	14100992.55	15272259.79	11760173.37	12976202.76	9375308.874	3709353.808	3250851.772	3926047.928	4060970.528	3851166.43	7125883.789	8482961.848	8998966.892	8205179.491	6318437.929
Biopterin	2566124.548	85008.52666	4050188.256	3726609.484	3177626.629	2720788.3	6268340.781	5055272.578	8723300.513	3671252.176	1637426.197	1199341.701	867756.9038	520157.5037	739469.1084	1327643.111	1415819.291	1227892.663	2762194.131	2305103.634	2960934.175	1266943.326	3972158.089	2219603.182	1398797.988	2747316.565	3361601.231	3527271.041	17782689.57	1728537.012	3010107.899	542678.0496	4752920.134	2414718.088	3860922.134	1385296.985	6987930.295	3087984.53	5062659.091	5097543.276	64310.22427	29503.1513	92245.288	38802.02274	45350.1779	14411689.32	13274000.25	8750977.533	10565114.3	14086481.89
glu-pro	2053466.498	42738.61167	772211.5122	820825.2931	2547541.542	1335645.921	3725813.403	3062747.551	2585493.996	303827.0343	4143818.499	3799523.827	14290611.17	3891105.396	13217375.99	7447550.743	12183668.72	8807798.067	11157819.25	10747689.89	3433116.045	2384428.178	3425210.692	1785735.519	7748818.194	4094391.549	3307294.618	2466905.555	3265664.77	228624.7974	16777254.62	1773377.958	21039862.86	11792408.01	16830599.41	11402954.61	11364999.39	10103715.9	15668387.45	9820971.748	45725.11327	30341.87063	29863.70733	37254.33395	45146.77343	1674217.84	1057300.836	1658293.274	2735356.911	2833208.813
5-guanidino-3-methyl-2-oxopentanoic acid	2292790.611	39434.52884	5523596.367	4938178.954	3231694.599	1168872.267	4898186.088	2753030.838	5376394.234	1448512.578	4443344.65	3534428.586	5714131.894	1428003.856	3362730.855	3140481.067	7310432.209	5254881.007	4559318.907	2005332.157	4709563.734	1625944.464	1585394.649	1663638.986	1850026.673	796021.9599	3634601.906	2735213.191	6976187.556	1088958.87	2796744.864	1147034.915	16380994.64	11407281.89	5197191.881	2932366.082	8836426.487	5172022.241	7491610.339	9537664.581	38925.83938	22438.1186	50026.86794	26201.79503	30928.94861	15686490.76	15976270.2	16978748.87	14551324.73	16531389.81
4-Sulfanyldihydro-3(2H)-furanone	4333749.539	83307.05587	5265585.967	4507025.872	5671973.977	3236014.916	8540121.261	6385002.714	7610985.968	1388210.734	8226156.56	10487496.46	12859304.8	2703878.171	8273184.914	5565955.445	9323234.137	7793480.351	10570380	6169829.582	6773907.914	3495677.518	8188744.751	5082756.243	7601029.524	4620741.684	6763310.037	5080460.91	7678505.919	2991137.843	17834440.62	1286193.766	15420306.77	9414259.551	16017105.91	10441580.86	12405706.34	10751988	14327568.81	12619039.46	74091.44204	47822.45513	88499.26896	54913.07517	60468.0897	5933593.233	6327811.045	4675119.295	3829438.187	4783062.042
gamma-Aminobutyric acid	2609579.347	42761.55636	3102754.962	3932693.41	4013695.432	2041772.516	5190109.531	4437215.736	7103424.771	5216303.861	5386018.624	3711009.295	5315542.858	2151824.456	7792527.18	7080225.073	14339366.81	8890648.335	10562351.33	8102736.712	2478143.164	1260657.349	5119260.717	1213634.574	1184441.348	2258552.991	6374099.628	4558154.236	5327027.162	631250.1123	14605762.12	1279805.831	16847275.62	6896947.208	15772881.17	9401451.699	25110654.68	21067853.6	27129445.72	18188978.85	1388018.849	81240.70648	122087.6693	686568.8133	823452.1675	9540237.025	7831286.145	10353667.93	15048393.77	9146680.703
3-Mercaptopropane-1,2-diol	2382410.104	183907.9537	14211579.04	13562801.12	1758867.111	1546797.506	3610554.061	3381284.302	5179661.913	1186603.838	3797369.108	4465082.645	4343404.274	1326547.074	14949977.22	9310114.367	4951335.087	4366597.785	2597195.224	2012825.541	3378511.194	2052996.613	8303085.114	3317949.397	4131575.374	4421580.945	20957155.89	18382740.5	3354773.571	1971018.265	7750849.826	1502251.534	7465964.131	4056718.029	7103756.08	6112625.34	13314251.64	13697499.77	11340664.37	10617583.93	64060.44589	51308.20362	66383.17203	52278.14552	57058.77569	4058087.903	3856057.765	2473817.326	2124366.45	3137776.456
anticapsin	3873390.355	278482.5256	4137364.592	3668448.647	5403093.348	3676877.786	5830118.483	5666927.181	8355497.054	4150717.327	5111724.151	4647876.197	7601656.465	3093575.339	5673059.989	5169672.271	5385137.784	4201103.829	5428242.398	4418061.033	5688800.803	3602227.265	6132926.676	4517148.434	5476088.535	4300774.341	6119019.196	4871819.696	8101793.937	4375566.024	18693202.37	3985324.039	10203974.8	8702858.148	19902683.79	15751531.02	15527069.24	10317942.2	20894775.92	16121621.84	76935.23541	43593.04007	68268.75345	37229.63514	40139.84489	3677985.393	3337493.438	2811781.433	2836426.998	3618174.481
Adipic acid	1428176.661	280878.9009	1820106.355	1823691.075	6126862.041	2921332.682	5677992.967	2305306.837	3791796.729	5768552.305	1536858.293	1703582.487	3351015.873	858113.7108	4227324.274	3475696.743	3505916.956	3241569.712	3280531.504	3098526.24	2725947.368	2005701.217	2284775.221	1308975.217	2889074.808	2402888.603	3580015.257	3351974.676	4105595.923	4112089.007	12345677.68	2339351.829	18885968.92	12551121.42	10006888.67	6393340.245	9746978.996	6251111.347	8425846.608	6714189.816	883401.5653	229582.3541	641162.5784	434762.65	575686.6445	1458511.417	973617.1721	1606018.927	2339428.288	2065448.857
Dibutyl phthalate	5840183.876	974485.0875	7521712.818	6787322.036	6379830.727	8878330.535	14099808.61	15444079.12	12328551.9	12888000.53	6937357.926	7494749.56	4747700.737	730892.6489	12153362.6	8208804.996	8034217.437	6669900.767	13290084.95	10486459.65	6289668.775	3567833.947	4000385.475	4559198.741	6982699.71	3941460.904	3705754.102	5396323.255	12476948.57	9198784.307	8760792.47	1037168.684	4718573.396	7933675.661	2681960.255	2641538.593	5419439.468	1431547.187	21235198.66	7834212.46	6442411.512	4527594.336	7746691.859	6089677.137	7814702.668	6240047.71	6176969.376	5509960.914	5379782.662	5761684.155
N-Acetyl-L-histidine	2336248.784	44470.69628	3860682.267	3803857.415	1012637.436	868754.8757	2422607.938	2173386.424	2384032.984	691352.8291	7042338.47	7532983.415	6560497.178	1715396.503	4058569.684	3618730.004	7277982.762	5981930.708	8979264.031	9306367.585	2654795.047	1044150.388	1014312.255	706789.7388	759952.1612	575398.7481	1253970.161	934237.3541	1827112.182	599712.4227	16187177.53	713197.8621	6420573.937	3767580.726	4119488.309	2763262.442	6518511.594	3936995.383	8369823.179	7022349.996	36377.0761	22922.23349	70751.63752	26935.19236	64902.95194	12057352.59	12062911.9	6081281.366	6369055.633	9326727.466
DL-Histidine	4959030.266	208627.266	4905302.243	4570355.132	5211761.526	3189136.929	5905435.274	4626098.391	7056817.048	776542.3748	6284164.905	5732736.695	9374117.897	2934362.247	4980169.138	4409824.042	5511315.895	4176060.255	3834041.102	4889059.012	7355759.082	4784294.751	7073461.074	3653664.8	4892465.265	3879523.664	5845902.972	4726397.674	6448349.953	3671716.284	19922165.76	2038687.107	9968519.597	8021507.287	8053158.839	7231948.228	9504322.152	6974451.696	9156704.431	6416802.486	36882.5658	31871.17668	34146.49295	32163.93169	32076.14445	1263431.85	518437.9356	1400078.58	1351608.134	1280422.628
n-Amylbenzene	7153793.378	959068.3705	8770798.542	7301909.683	10266017.68	10346957.39	5674212.616	4957013.062	8176587.234	6032206.003	15586162.2	14537830.17	8731295.976	4107754.563	14569374.43	11823025.77	9791428.327	10503686.33	8159081.862	6690393.537	9815933.694	6243785.217	12639123.88	9972013.55	11297043.17	6609796.433	9431008.329	8054813.728	4039969.885	2815948.643	8128467.624	1299046.499	12325758.44	7765975.339	7184298.451	11144547.45	19864911.43	14901110.89	4492392.345	2914585.47	8170696.026	7120897.109	7048308.774	7416831.091	7266542.247	8304845.841	8214680.421	8885177.523	10752437.67	8929039.377
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid	3391292.061	1012499.033	4818488.341	4500664.339	6997693.418	3303460.566	7633938.959	6975442.664	9362743.926	1466871.954	4606598.94	3236009.129	7668519.634	1150810.642	6389610.947	4432501.564	4028676.513	4108107.428	3338949.16	1591335.61	3174124.806	1747940.438	7051473.228	3216323.989	7608244.569	1618603.791	9903681.214	5257081.861	6265718.665	5204734.597	12245645.75	3452731.902	10972043.14	6732072.853	20978666.7	10400959.93	20044620.33	12267478.08	24584974.34	11579203.28	1072823.847	1078068.732	1058632.08	1965451.635	2781571.791	3721104.533	1534241.863	3174665.178	4686873.236	5887455.963
morzid	1560557.051	171090.2022	1419397.592	1130953.118	3116842.386	2014523.903	3106034.368	2612911.931	3900599.823	943911.3529	3384408.482	2822790.307	7077501.297	2568494.615	6068654.319	4195960.098	15398201.36	11187069.37	20195535.05	12634264.95	5173403.206	2827690.251	1988368.939	1382618.828	2018514.876	1650104.392	2198305.369	2070631.396	5763542.493	1579430.822	6299111.117	1233163.618	14296201.52	5092992.954	4110320.685	2131363.92	5840736.683	4452060.798	6805269.754	3520356.878	34324.35612	29110.45347	35967.82258	30848.81697	32808.66631	8210433.065	7819530.795	6440889.436	4305724.023	7563323.265
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one	6234560.763	954170.5898	7199460.847	6340077.347	9296912.274	9227646.474	6450135.255	5098948.959	9454699.711	8437815.569	6803479.436	6047688.382	8145189.873	4286177.414	10443608.89	7961000.374	7832250.008	9742822.846	6462605.19	5614539.184	7711590.622	6759743.747	17936391.28	13374570.58	8563073.408	7973439.254	7980034.015	7143754.649	5373916.209	4454814.941	9348457.847	2458107.532	14419746.97	11850910.63	10223695.39	10854250.53	7996568.135	19368951.78	8146508.04	4311527.9	6031436.102	5469983.906	6131284.761	6665636.859	6666566.824	8301446.53	8710883.895	8571593.415	9196666.836	7743680.968
alpha-methylstyrene	10229735.49	1379782.653	10710594.23	7804266.863	12200902.83	14406671.84	9105654.244	8573054.013	9765162.031	13767053.52	11210109.22	9451544.962	9207958.92	6191505.095	11894279.09	7889623.346	8754522.561	8893926.619	9716130.021	7475311.517	10856010.73	7511098.409	17740537.24	14738450.77	11973802.1	5549761.933	8193547.869	8374259.223	8983358.013	5512142.126	13048136.5	3564963.158	16037366.97	11042129.16	11319009.27	15277241.61	18872227.97	17698303.24	11461597.43	3976601.966	5018606.867	5377003.867	4589232.704	6309016.78	5173990.567	8211740.514	8303859.749	8216489.065	7593124.799	7999310.112
3-Acetyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-one	1547907.897	162460.3621	3810558.587	4110994.058	2473261.676	1623723.821	3225897.118	2976165.605	3646251.427	2653796.798	1885509.204	1868357.731	4420784.968	2016577.95	1600482.816	1740768.32	833826.1677	1227025.71	1568752.615	1470460.813	2224200.474	1643399.858	3964763.253	3047008.589	4291130.007	3353079.933	4816548.483	5194213.424	2271346.732	1471312.179	8582407.35	1459710.21	6035461.834	5518106.702	7883176.316	8146878.95	14739435.32	11815051.05	22557035.22	16879427.13	792391.8478	57218.02133	304512.5203	405330.9612	240587.1256	1394704.851	1196049.769	1576151.199	2247444.313	1682340.224
N-Tridecanoylglycine	4927012.577	1025032.699	4884943.535	4542433.572	7586330.166	5689345.471	2787823.453	2810354.918	7294967.807	4906235.366	16910006.8	16260027.41	5671475.047	3333060.036	13395700.9	10742717.32	5785839.839	5539170.511	7472565.61	7214196.427	6479071.867	4373846.065	6613300.637	5142530.541	5303687.327	2953559.811	6232138.249	4332717.54	3609282.935	1715606.931	6527513.093	1292470.004	8636146.901	6263767.906	7108634.301	6674911.906	18899588.94	15949454.89	4566831.784	3271809.249	5877829.098	5192491.791	5408897.678	5128643.229	5633838.882	7515155.206	7288849.554	7276082.184	7185564.505	7727821.169
4,6-Dimethyl-2(1H)-pyrimidinone	1752315.699	204682.8504	5981591.039	5001899.774	1727277.846	891063.9775	2149664.911	2600461.975	12110844.09	6196540.389	2754558.725	2230859.247	1713413.174	1644789.244	5788508.283	3919947.526	8257414.326	2459428.427	4999448.096	2837816.056	2227306.679	1057835.32	2172182.865	676851.2235	4950103.247	2929341.637	10410555.71	4774062.311	7963988.17	3375383.469	10684343.13	1304276.951	17667639.18	13314445.91	25609681.86	20794073.94	22568085.19	16863147.64	11057989.77	14604865.5	189504.4871	64427.3271	262262.4796	843293.344	1397605.197	583532.361	3459086.891	439070.1475	447855.2944	662383.0671
(2S)-2-Piperazinecarboxamide	16869729.52	1144518.488	14368816.09	9071982.624	6928224.078	6152317.034	12326490.96	10219732.84	7966009.237	2236141.018	12650948.29	12441474.51	12756437.32	4126434.612	3463762.533	2576111.846	11838165.55	9854656.642	9516334.102	6002120.156	8273509.033	4985676.556	19285923.96	13641368.21	15114414.06	8954409.395	2561036.012	2592095.488	4931530.241	2898376.925	9659819.591	1007486.766	5525852.088	3091240.083	6424340.077	5711698.056	2670756.063	1911205.553	5811808.14	4556646.426	333498.8625	439542.1267	136598.1573	322504.3952	73230.40559	8312728.297	8205646.68	6312063.916	4269655.563	5805205.922
11-Nitro-1-undecene	2944496.808	420893.7149	2640723.418	2227024.019	3408360.918	2838325.155	2424243.212	2159041.772	6583636.91	4568046.377	11936359.49	8703201.205	2578554.386	1490587.616	10329732.93	8534664.498	3467623.164	3181259.346	13803033.25	11382612.75	3099898.982	2372245.92	1874306.029	1396127.791	2033298.332	1703777.173	4971522.386	3649874.043	2777110.1	2597718.775	2768238.635	460988.2947	6340717.574	3985661.112	6582422.559	5761455.043	20365946.29	16484714.29	4352744.929	3800323.731	1688972.736	5288821.531	1777362.047	1040048.051	5061350.926	4002699.758	4405125.029	3248219.259	3271190.89	3044461.605
Uracil	1016801.496	130839.5409	1342367.972	617835.6979	178955.2776	5704483.041	1407114.688	1066111.852	1203624.436	308303.7467	605211.2769	506951.8154	1170796.458	340245.847	328717.3374	1346239.738	18815177.06	15201209.06	15582215.87	10971717.99	1273071.979	654935.4962	1119957.158	594871.8196	382758.6301	972749.599	1334563.416	973844.8513	2298478.954	1952981.283	4199273.206	1445700.381	2207713.852	1662538.798	4645719.564	2636120.68	3031707.734	2139115.851	3874700.391	2822694.516	40818.0299	31360.33634	42211.22253	34735.72069	39531.12658	834584.2938	1165008.876	1440394.96	1027578.39	769810.2521
Bis(3,5,5-trimethylhexyl) phthalate	1778580.148	61128.49375	1326280.805	892911.7021	2219549.778	1736142.018	2139784.009	1536469.119	4447287.453	3345795.402	1362874.076	667635.5512	1273343.181	362229.1584	2511436.279	1965479.717	1369687.747	909616.0595	1149651.142	569883.1424	2177866.41	1182103.378	1420178.349	1127451.803	1354039.233	1511144.325	2017171.136	974530.6849	2420858.669	1225567.756	3252759.807	191889.7823	925980.7193	463841.0002	1354000.804	666237.3785	18980233.81	16311120.51	1311870.371	1269288.519	381963.1018	362097.21	319638.3007	439442.7689	359837.097	1260354.761	1204015.901	1228425.383	1220150.239	1335849.678
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid	3160559.488	113290.2683	6514213.868	5420685.059	2855999.322	2397159.464	7422004.098	5911137.211	7108446.169	3661829.564	3801432.182	3459448.157	7355773.104	3398566.872	4635596.094	3399967.709	2956005.38	2552752.395	4879835.078	3613801.373	3324560.141	2621097.115	5896064.362	4409878.656	6510844.867	4421544.984	6521485.435	6062924.819	5410388.316	2902234.686	5369338.135	842010.7227	8266738.741	6271320.94	8000899.288	6597393.434	19847142.4	16004702.04	24667220.43	22343704.01	125229.9166	84880.84247	143040.1089	74964.62042	77082.07461	1534094.735	1417269.411	856949.1784	1052977.267	1409274.229
2-Amino-9,10-epoxy-8-oxodecanoic acid	12722477.75	1530739.67	13368207.55	11895858.52	14466802.82	11889115.21	14083729.47	12569199.03	14803482.04	10464446.33	9969038.645	7901921.07	8331032.006	4296261.941	10610924.34	8264693.365	9837884.017	10505219.78	7820767.909	4931891.701	15066096.55	9891661.332	14622933.32	10319786.31	13861156.81	11050501.49	12703430.16	11995945.06	11930352.78	10563051.92	16659166.42	3962575.882	14997267.91	16497575.75	16483958.93	13046199.28	17889043.24	13342419.79	16377651.59	13881584.97	3552473.541	3525953.143	3671276.028	3903071.567	2900906.216	6401245.05	6631460.71	6762502.897	6522863.917	6300904.264
DL-Glutamine	2734466.068	378853.8061	3408405.297	3190305.147	4689695.375	3551332.019	7248431.704	6606721.434	6669525.106	1736848.545	4593667.342	4491845.982	7561177.358	3086629.148	6820879.279	4483982.296	5517110.994	4927450.849	4577487.087	3424061.458	2428181.554	1774115.903	5763111.594	3304592.893	4849485.422	3179189.22	6799338.926	5293434.097	4930158.092	3147391.918	13258399.86	2889640.802	9150907.527	7113606.197	17976442.84	11848082.28	18799975.89	14110122.9	20320199.7	13906281.17	44766.70991	57244.89282	62271.55311	32372.9357	58431.01759	3445890.468	2985764.186	2760570.098	2659453.215	3785648.879
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one	1891716.648	322816.92	4331193.223	3411633.905	4073120.275	3495258.606	3208933.382	3715130.741	4302623.935	1798177.332	3474077.079	3808976.679	3351093.815	1647070.155	3900080.316	2768809.293	5288259.335	3814077.217	2898397.701	2470283.094	3887748.916	6422304.74	16648761.24	16865735.73	4010978.984	3097851.004	4966913.642	3916545.787	2338603.986	5977661.601	7184116.191	2648479.501	11215635.58	9105394.949	14562895.35	17448387.35	10666225.91	6355211.024	11326792.63	12685641.5	559425.7813	376649.8557	316334.7608	919567.4893	496317.4881	1578337.723	1664841.919	1238774.903	855855.0552	1062997.52
MFCD00191654	1897410.631	388372.0103	2775230.622	2642453.815	6852493.996	3754051.743	6515795.313	3433332.584	5410375.519	5349852.801	2424374.605	2304190.757	3172084.142	806430.8332	6612463.18	3285492.247	5641867.874	5061050.813	4167005.279	4149679.468	3930033.206	2289246.261	14171102.68	1769022.859	5833614.172	3276705.597	4889543.917	2548105.695	4615876.416	3481617.947	11837030.23	2297974.056	16315932.67	11048704.61	15046294.08	7621945.573	12715547.21	7959644.101	10664781.43	8180218.355	925167.2391	247565.7198	921151.2341	260669.6381	410993.3944	1580538.206	1127933.008	1611554.03	3376567.29	1931190.953
Veronal	4631294.032	178073.376	5319310.439	4808888.784	7246383.781	5312861.166	6392702.413	6108645.722	9409764.061	4120769.683	6073859.867	5159240.426	8258476.345	3226764.485	5360693.509	4397867.626	7649081.907	6532828.166	4944318.23	4092736.468	5400106.908	3518388.637	7488094.666	5350699.88	5708317.258	4585789.767	7137986.827	5659157.493	5070318.436	4732543.239	10991621.28	2223100.296	15881170.98	10680631.08	14315120.58	11117577.71	16572902.17	13467846.73	18729171.48	14786944.76	125427.5159	80286.81847	129623.9275	87925.38154	122893.5159	4620953.791	4416521.509	3435366.706	3206883.024	4050890.215
Pyrone	4143981.476	101622.7107	3590563.56	3228792.11	1965823.353	1165357.745	2051366.051	1888830.982	3460950.551	1148317.772	2913744.531	3130235.211	1081215.134	522006.9898	1088475.083	1124677.453	1628361.821	1339226.844	1220890.412	768771.8679	2570096.166	1515542.076	1280598.87	1348052.37	649404.1189	864219.598	572222.3021	624692.8314	2551948.546	526027.1557	8817422.594	608313.3388	2792717.282	1899398.17	4555492.943	3995374.816	4658198.907	3606077.772	6061502.311	3333505.018	34413.71956	24740.87067	37823.97062	26925.75418	30824.99039	14478496.36	14658650.82	7700720.157	7451181.277	9903717.416
zindotrine	4527540.582	851813.5132	6157174.832	5146395.463	3913280.872	3929025.684	3044098.591	2362375.024	3653279.15	1606584.072	3002092.979	2535685.785	5616585.789	1165154.085	4079027.495	2989016.389	10724842.75	9267691.093	6589577.245	3736242.735	7926522.562	3889114.54	5086383.659	4026700.885	3891304.5	2545890.033	5956481.617	6140610.688	4085013.069	3102468.583	21247286.61	7596036.311	18769567.82	12346984.82	8096584.79	6468501.481	11825451.54	7733503.873	11135711.28	11182309.38	428987.7096	591695.6908	381519.5908	489642.256	375535.9624	3951357.195	3618856.557	3887526.72	3137983.498	4481764.924
1872050	2235830.106	78620.33031	5425771.702	6074411.168	5499520.47	5052297.533	1032142.399	956269.9345	1049194.642	680924.4348	2800968.231	1966042.485	2051710.051	622604.3252	2786825.037	1474274.737	234927.6662	404433.6213	732871.209	604006.9103	4720394.762	3183149.963	8023847.044	4207735.17	7346161.167	5320496.968	3618748.498	3084689.031	4464118.456	2718272.343	906267.7422	699558.4489	1899602.62	1813630.978	2365217.932	1543489.99	2740098.581	1804314.556	1725336.036	1303179.41	973147.9311	629531.4903	519767.1844	318343.4954	865819.5632	12117493.92	13327848.92	14706885.31	14399834.49	13168487.92
pentobarbital	2484935.478	263950.319	4042289.237	3267829.034	10113057.35	5348832.062	3010990.871	3104504.621	6710540.433	1532034.752	3350874.192	3209930.791	4871487.527	822068.9927	538637.9696	590210.9058	3488075.7	2632035.665	9987568.501	7420689.688	9247948.199	5687645.137	7194938.399	4032920.074	3005309.367	2940343.259	13823088.1	8436926.348	21199911.88	15565838.76	12804703.33	1164059.242	14078948.22	10492936.65	431142.5865	4361321.335	16910463.22	13541788.59	11230831.67	10291259.44	132031.2234	74416.18157	135209.6557	82497.44849	123683.6365	4941525.378	5417589.995	5139850.122	3115037.983	5260086.524
7-methylsulfinylheptyl isothiocyanate	8208609.064	180214.641	13792345.54	7951002.795	4280056.125	2343067.284	6139165.841	5523984.533	3571439.667	2271926.2	6044647.128	5155359.583	9351284.66	3632670.575	7458718.924	5103525.89	5203234.293	4830441.594	5392991.367	4131836.525	6522089.044	3485289.013	8174740.868	6249971.074	4227177.337	2190646.27	3706624.053	2749408.878	1853398.9	1250610.703	29403672.28	3659851.135	19817356.7	18691195.42	12640812.97	10841953.28	5257913.226	4482913.374	3853718.648	3139193.686	33767.50522	74235.96592	27604.75262	44395.36621	31610.41275	342966.5599	383612.3893	213470.7227	381326.9285	402257.9769
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL	13331918.62	1771568.539	9636339.222	10495617.08	8111678.894	7892575.671	3220311.896	2727590.524	2660648.453	1023454.14	11208211.18	10202510.22	11388762.66	7280800.036	9741612.547	9131680.326	10841247.94	9463445.027	3409938.504	2803182.618	10206522.17	8482166.224	11926554.44	8949949.375	16345815.61	13056679.68	11507661.05	10550032.16	2283168.335	1408680.847	9314662.39	1744959.196	9693005.483	8398734.985	6040070.986	4048328.66	10350439.65	7615206.336	738336.6324	1113094.05	68582.6521	210257.7029	102801.5998	97180.32972	39047.74165	11765589.42	12001003.94	8620452.151	6935875.217	9431857.681
2-oxo-10-methylthiodecanoic acid	4824601.501	284995.7831	6693634.028	6846686.422	7883338.397	8011576.751	9567527.046	8612887.104	16838860.43	14277185.23	8175794.872	8805777.68	7652834.726	1884292.616	10625768.23	8637056.876	11483041.67	8789947.187	7757611.01	5688613.096	8437374.714	5214499.591	6064304.642	4154734.165	12310117.34	8853009.602	10015107.57	6116198.66	7016639.69	7650337.59	7056525.426	832894.8098	9528262.191	9026758.923	5152372.518	17680957.23	7855294.012	14029712.89	11018081.36	7175922.757	191980.4851	39600.20202	100111.8817	271534.967	217419.8067	3422158.896	3361834.735	3007742.002	3532567.205	3168165.066
piperidinecarboxylic acid	1020389.86	346248.9986	1843170.639	2265593.056	476710.0931	859428.4597	1095313.904	1220045.414	1844117.881	1043157.282	3133583.687	2770905.741	2798854.089	912823.9136	3968509.825	3526612.547	4524077.485	2548874.463	3447625.208	3034587.919	1336223.56	993298.3347	1778963.691	1323775.995	1898843.308	1783543.547	2002315.317	2038163.311	1694248.979	1060834.894	8612603.024	947927.8898	15434970.75	8944937.136	8142704.794	7132561.166	11630818.62	11512928.1	10737534.27	7491076.666	628580.9792	310113.236	56503.63511	423197.0904	478162.6704	4345088.369	4173465.107	3421070.828	3528002.042	4112505.804
Imidazole-4-acetaldehyde	3436862.452	1018928.093	15018170.27	14477233.85	8576964.429	8723041.395	613009.8968	1333450.975	446192.2879	5818773.707	840816.1037	881585.392	1070893.38	1041084.096	14520991.29	1040332.435	3132292.56	650309.469	517657.4588	11972843.52	12486934.93	8320711.682	371517.9604	8975297.171	11663059.74	531583.9311	319668.0644	688584.0261	13394200.94	10276538.07	2136659.642	253072.3528	605348.4848	519613.0659	16671485.58	15516296.74	2004951.862	1194250.125	13654853.86	1062616.018	202502.5934	151827.0802	189034.0725	78316.58702	215849.4599	13279515.6	16809911.14	12213259.36	11094511.74	5458967.304
meprobamate	3659192.584	515824.5706	5052924.361	4598085.978	9294498.972	5825562.175	6255446.924	5404836.614	5380982.247	1239132.505	3057398.069	3167614.934	3855177.736	2498010.035	8626338.084	6984630.588	18005737.6	15507073.79	10192885.3	7904140.545	3101913	2709825.151	3932365.345	2767126.059	1631617.829	2336390.056	5586269.029	4848182.318	7708547.956	7138100.881	3616675.168	2219456.832	4647483.472	3982221.778	2548837.239	2275566.84	3607743.873	4016209.286	3581965.205	3347266.318	72959.77332	55270.61006	67283.94393	35882.1878	94152.89957	4534022.019	4668945.331	3376440.68	2680859.142	4042137.392
Cyclohexanone	3619320.347	405405.1844	5000636.816	4551795.757	9242097.359	5794802.209	6326606.91	5470188.166	5251142.033	1122159.552	2878474.921	3279797.104	3858020.062	2236226.096	7527501.087	6997957.742	18087143.05	15585812.34	10323606.14	8011451.643	2840024.612	2592800.193	4009269.849	2795376.126	1965366.234	2291844.99	5237150.378	4821289.924	7844522.903	6319105.209	3583405.132	2122753.04	4040536.795	3342902.043	2337381.076	2792446.531	3628114.129	2981550.399	3782665.645	3339046.855	49553.156	26315.12296	62710.83608	32505.53972	50355.27133	4481019.307	4858776.212	3316953.87	2564245.548	3706515.327
NP-016455	922386.9298	49223.73072	502420.8878	423903.0297	2676655.979	2233866.973	909200.1285	888279.7964	1019253.683	344144.8572	381259.037	350476.4721	396713.0934	265332.8549	749472.1917	967007.1694	4200877.184	3631716.803	1654347.081	2187028.455	370235.1736	280453.0175	1722489.389	1292057.782	488935.6079	472426.5021	1336175.11	541345.0559	2635878.103	1125655.119	1263907.649	237245.8118	2995473.193	2563069.269	1413251.581	1411729.722	3247954.529	1771298.372	17246736.55	11627969.25	177055.4177	106267.5705	2372143.314	35824.64479	2075430.095	630649.1462	414253.1525	251801.2624	278456.819	704932.7496
D-Raffinose	1063238.288	22445.38529	870410.0392	1008990.37	407655.128	453548.544	679576.5095	543628.0718	1250840.969	433837.7209	1290508.401	829201.126	222400.719	52520.11248	193086.7888	213599.1613	214362.087	140459.847	49918.32293	51563.37922	410630.7104	305905.7913	213271.7759	189452.7873	68808.20525	46585.21328	61935.83251	47880.13239	121139.055	52759.93275	3121863.967	139141.6853	1013618.899	513121.6037	2324666.942	1603057.309	1109487.384	1401821.32	3184579.066	3430601.537	33072.7459	20080.55432	56475.52262	33853.84751	28137.15395	12618047.63	13595110.44	7201486.193	7551474.266	8587162.118
5-[(5-Hydroxytetrahydro-2-furanyl)methyl]-1,3-benzenediol	5568756.969	1248129.008	6595757.08	5247656.091	10737061.67	6543290.132	7320829.213	5980452.904	7861833.473	6847272.944	5823401.316	5005107.354	6051328.025	3429409.336	4152326.493	5782461.644	6969373.228	7399702.284	7909018.054	7368621.368	5556628.183	5808643.217	15831053.54	12964936.83	7075487.36	5120687.393	4234015.472	5044698.727	7263672.945	6028628.887	7607596.522	3633785.902	10880093.84	7580176.813	8907991.292	10960096.32	12637273.48	10361563.34	11220714.85	10354821.15	1771389.918	2301469.66	2131080.987	2251383.254	2546448.231	3259843.486	3338417.195	4212297.657	4228985.351	4001667.669
2-METHYL-L-METHIONINE	1526259.848	511007.4759	10453360.06	8927103.689	1009927.498	548392.0771	3338958.137	2228396.289	6827229.108	3446927.57	5266278.776	4071594.321	4116145.446	1362139.515	15954945.86	6644287.642	3374755.069	2737205.485	2472112.587	1332028.274	2783431.385	2122584.733	4483949.281	3146843.416	9934432.127	6521113.224	14651105.17	13224462.84	2970914.109	2656340.46	3012369.879	1374026.382	15031142.33	8649400.816	5094218.192	3517503.394	14688812.97	8835991.206	6264707.781	3905233.682	67382.64613	64154.72885	58385.19365	54534.91641	44109.03111	6110299.202	6580567.606	5827678.557	6832012.186	4903710.446
N-Nitrosodiethylamine	7333131.843	333707.9137	9721768.874	7923766.872	7001961.087	5909918.615	8774333.566	7469144.062	8166025.411	4443366.155	7213413.709	6661610.748	6874927.463	2742495.482	3598015.456	3558657.394	3609026.275	4237223.596	6811353.928	6956102.962	5627812.304	9392139.313	8644944.793	8003280.53	4814707.526	7321330.575	5653307.945	6822770.834	14890401.84	6800064.883	10551326.96	1437081.037	11462569.22	9107579.631	6327036.651	5873157.923	8994409.213	7390222.923	13146073.5	11598644.33	63731.93772	30583.79485	63803.52035	33326.94758	38235.35748	13201696.55	13728574.82	10904642.74	6127215.693	11537443.94
S-3-oxodecanoyl cysteamine	2283957.142	79762.96918	2716864.869	2578508.634	1268053.102	941896.9723	2070442.957	1861303.313	3486493.303	4000189.184	1967984.713	1523327.331	2409693.268	728324.0706	2731552.405	1949959.808	1075923.722	1023600.545	1743960.107	1433266.382	2158517.323	1458167.34	1958073.046	1667635.253	2332068.566	2292430.42	2031652.091	1556411.109	1719791.397	1848392.98	14374958.59	1741187.651	8360259.64	4855250.112	7933492.319	6426200.321	6538036.036	5492127.952	10038315.94	8432489.009	149823.3059	100630.3287	162187.9561	129565.9405	59779.53099	1753472.39	1887348.683	1202570.424	1121130.849	1066130.151
(2S,8R)-2-Amino-8-hydroxydecanoic acid	1240544.953	50822.61198	2248039.513	2232894.98	1878773.812	1252372.336	1563498.215	1425977.661	2271368.818	272616.0871	1864877.262	1525989.653	1760985.349	717970.5666	2021327.067	1940359.853	2271862.728	1688760.03	3572705.294	2105806.331	1571772.508	1168442.722	1376233.163	1068272.64	1783318.052	1354144.897	3756657.408	3402148.434	2271227.561	638398.005	7873804.469	704667.6971	13972751.36	8825940.557	4068621.709	2437503.354	15083955.42	8786278.576	7135276.45	5425311.652	61480.74168	60534.57879	69691.19423	43678.36614	50244.34276	1519211.942	1495219.788	1140658.327	1155787.001	1371963.437
N,N'-Diphenylguanidine	1150611.767	44059.65503	4729051.181	4387264.818	4282324.457	3139759.514	5706584.734	4823603.829	4211282.584	1978522.898	3313927.227	2518709.559	5724856.744	2577762.61	3356948.444	2764663.935	2161975.832	1930713.885	1592520.585	1823899.756	2803932.592	1994929.56	2849276.839	2147481.53	2615295.432	2266544.096	5646204.096	4151126.554	960660.8443	495490.7176	11136458.93	1728608.171	3018031.958	2515393.575	14948936.2	10899655.54	8413212.269	6279942.662	10033760.17	7610786.161	37240.7637	28851.94575	38586.27923	29899.64156	26826.52688	640835.5858	672421.1783	447965.9445	359581.1667	455398.5677
NP-019722	2339179.624	110585.7984	1123441.316	1854088.684	1628811.144	1534874.049	2152759.954	1595448.434	2271891.114	496387.75	1360884.397	1038164.954	2202630.567	218145.6218	2619166.866	3015550.137	7029440.328	7325319.481	5855138.141	6175998.683	1054714.362	747422.7039	902866.6062	367214.9043	526816.6719	1101740.755	2005069.416	1770469.761	1622521.882	328086.9888	11385110.79	532115.6701	9415889.104	6162800.626	5983131.594	4395833.301	9499163.718	6794168.63	12987916.61	8295419.124	44819.13215	24117.22622	58049.56575	30772.89523	36228.76688	4693325.458	4080835.807	4022351.486	3492512.932	5453063.625
Heptadec-1,7,9-trien-11,13,15-triyne	1603885.138	35009.2954	6921487.364	6102467.174	1596018.023	928209.5661	2714989.408	1940351.033	3012827.386	2440253.382	2537331.756	2436844.634	2324338.065	997606.7382	14282500.82	7446238.344	2155892.854	1686980.732	2056073.536	1537481.409	1672003.721	1108710.587	2252681.382	1384448.639	1874937.864	1444785.654	5696100.648	4445974.361	2127671.096	1582022.937	3638640.078	1113600.977	6661448.101	5365565.194	2403089.425	2074608.616	3451504.287	2740314.001	3423574.67	2740763.837	47697.42061	42277.68091	107313.5204	81266.27279	78514.18339	807481.4228	633919.0582	422404.8907	294294.817	809169.7036
7,8-Dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one	3982200.621	943774.9064	5155451.632	4763186.351	5858215.748	4663368.169	4916340.74	4535628.028	7690948.569	5183612.43	5231956.903	4158484.313	5542215.392	1981729.837	5388658.603	4960314.527	6520358.309	5128683.293	5213869.36	4763797.134	5138292.644	4337503.01	7357358.083	2405831.217	8245699.905	5428572.214	5357123.751	3810312.278	4471157.856	3687698.133	13038705.31	2746010.716	10635629.9	7754726.85	13786975.76	9037166.489	11959584.76	9258390.363	12944945.5	10260953.63	997371.4083	666036.9396	355240.1595	1388678.254	367104.7734	1978372.896	1991276.937	1683807.224	1433673.031	1744165.046
5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one	6238901.064	751772.3693	6616705.099	5743271.454	6884955.83	5525601.604	5102866.976	5584651.093	5271436.707	4374378.215	6496263.278	6097712.275	6622380.632	3097390.36	7459030.233	389383.9502	6941555.736	5742405.049	4170276.887	3337555.122	8213140.272	4927692.018	7707260.872	5168259.684	7314664.174	4537688.732	8466958.557	5559794.439	4033983.363	3755712.84	12012698.35	1077296.683	7258821.023	5784875.804	12215248.86	8469200.422	14140566.29	10448562.26	10962126.11	8921710.383	6684702.614	6009530.733	6076060.094	6203100.036	221710.6603	11091834.82	10226002.2	8271411.327	9891137.038	10112046.75
3,4,5-Trimethoxyphenyl acetate	1059918.976	73224.70165	1756855.515	1589365.205	2723603.104	977105.858	3602183.489	4902246.736	11293341.17	9514968	956439.4578	780491.8756	1669499.02	554399.3481	1688308.589	1675298.347	3378778.142	3409226.931	7890259.566	4662984.775	1757737.417	1320466.708	12924482.36	7731838.206	1981807.459	883762.0335	2052430.91	1171565.329	6590350.514	4318659.034	2257365.216	77132.17036	8492865.226	355629.9754	4540627.22	3414151.406	5744333.163	2786201.146	5908888.477	8626395.032	136117.9951	32808.83732	297536.7103	57248.82312	74778.32969	562070.9931	1662235.98	599504.492	534271.7389	587888.5074
N-Acetylleucylleucine	955649.1353	66997.98129	1290207.996	1472324.351	4051187.019	2356562.673	2755811.501	1602197.317	3387715.519	1102391.959	1210030.771	1008987.177	2881556.158	570188.9987	1377466.935	885523.2073	2135325.611	2295042.661	2102332.317	1964209.139	1207884.168	633260.0107	2207080.146	1203439.76	1520710.768	1021438.342	2205458.445	1689970.936	3932745.107	2515435.604	10838025.37	1197724.229	7442156.652	4521875.869	8890392.278	6675804.971	11608745.95	10058718.69	13582647.22	10837699.47	65777.97615	40192.24862	70171.56517	39185.26219	36050.07938	1674598.052	1810510.352	828006.2595	971827.5297	1118201.106
2595	3418552.209	433371.9344	4091172.122	3490057.896	4746241.401	3640388.156	2730382.962	2931415.138	5257101.438	4150071.401	10678664.18	8622854.552	4622257.575	1860549.159	9569290.732	7958372.227	4456150.461	3551075.917	6532763.782	4789344.721	4640612.15	3077463.838	5986354.396	3242280.16	4071853.379	3183573.771	4865784.743	3718679.806	2515017.369	2590679.165	3918995.174	900024.9387	6179923.767	4165556.698	5784823.298	4928820.06	13580134.58	10872207.41	3471435.706	2605891.199	2832198.956	2337158.169	2486468.852	2698866.918	2599577.777	4377649.242	4584458.195	4387657.379	4802062.559	3973884.688
Citroflex A-4	741916.2151	306454.1824	426275.7595	316141.3518	474372.4193	588831.1662	554978.5841	439126.1435	422666.9915	233459.587	13014726.46	10354427.97	561728.5196	465435.8214	974799.5669	1093219.895	458523.2659	478530.213	309321.7373	1055356.698	338711.3973	410028.511	789383.7344	297340.9594	382806.9865	421150.235	551125.7906	619289.4319	342017.8847	261273.9905	390853.3118	253511.412	509148.224	737071.2687	643628.3221	730432.0895	5491632.156	4183637.703	1421064.751	279923.4786	1652391.394	232689.9885	1205079.278	1337724.275	1400290.211	940445.061	812974.6206	496606.0196	584781.1222	776319.6812
(2Z,4E)-2,4-Hexadienedial	4411955.934	939639.7395	4799617.544	4021757.106	5724425.919	6420330.497	4111743.314	3209373.297	5065357.698	3935493.687	4626090.867	4178599.891	5384297.696	2968145.407	4836451.317	4666208.839	4754984.312	5942698.507	4087511.792	3384435.588	5755588.709	4077843.661	13751170.21	12369738.64	5320377.492	5386585.667	5330438.789	5396965.133	3227975.405	3375560.526	4502559.079	959728.8421	5759854.077	2782625.143	2367471.94	9483912.182	6699101.766	5784638.131	2604508.777	2630216.028	4792706.158	4254133.447	3697182.619	4559616.552	4167279.262	4489716.861	4361742.57	4054074.555	4780069.432	4316199.754
Basic Violet 1	4254821.83	65712.3464	4309130.97	4147835.801	6570614.645	4079032.617	816296.156	1120342.18	2537430.918	920574.9968	19036647.68	18685700.4	2074493.871	465657.4404	1453651.302	411310.6556	2826064.184	1633046.033	11698106.9	3977064.07	2438543.16	344028.684	2208094.905	548814.514	1930196.438	266754.0611	3555173.744	1948382.181	139610.2578	756856.3494	305879.6474	121832.3512	633492.8805	199392.381	216286.1782	181972.4807	818978.8743	260495.1667	797666.1795	188498.313	59218.5325	85927.34072	115321.8889	78371.31699	105768.5919	511480.3183	581784.3417	1072877.239	589520.0235	327053.9311
(3-Phenyl-2-oxiranyl)methyl hydrogen sulfate	681904.7595	90039.82671	2884515.637	2437657.603	840678.8637	618275.1712	1977499.277	1898110.381	1953217.929	389008.177	1651702.917	1410997.679	3164531.592	1240749.992	2380745.234	1438701.226	801477.8544	616348.0284	954088.8735	608040.6713	1322299.697	763822.1482	3041899.716	2378761.898	3898651.588	2261039.127	4463254.615	2978591.351	868403.7059	942312.5466	3228358.335	665458.0124	12325905.95	9613775.171	5645359.361	3261460.262	10324462.69	8448589.607	13203724.13	10499453.59	59931.55307	41487.75043	58957.16576	54460.67297	61916.58077	1236859.54	1211986.534	1019633.498	1024321.352	1073928.44
3-Amino-2,7-dihydroxy-8-methyl-4H-chromen-4-one	1009908.398	58208.20258	1945108.589	1926185.538	5843363.3	4169951.163	3702399.815	2631968.188	3565584.264	2890967.833	2085210.787	1907695.056	3486850.289	874358.2977	2189308.93	1847304.976	7820942.901	5710105.644	2397995.871	1827761.814	1963878.446	1094117.612	2033772.013	1685369.759	2000881.011	1348635.929	2022355.303	948752.2755	3358750.634	2438919.018	7618477.544	1204997.737	12083474.95	6592661.524	11665465.27	6537460.191	8641904.706	6408388.584	8445362.452	5224796.919	58634.25474	35671.25756	71569.40181	44083.85539	42909.4275	1329735.823	1490598.314	1308061.153	871750.13	1161895.598
NP-014287	4036778.863	725700.2411	3238582.59	2606317.372	7641554.629	5553677.215	6131970.389	5164367.114	6649863.053	4672819.411	3074502.075	2579151.208	4953490.579	1969966.095	3688525.06	3491093.79	6168801.393	4575981.179	5728792.993	4756237.849	4220109.61	2352320.772	5349442.511	3356674.743	7088055.918	4603527.347	3889687.709	3703278.908	4969769.164	4375324.642	6691309.495	2429844.582	2876685.473	2307509.083	12576929.09	10905021.61	5469365.136	4498862.297	6672237.257	5706531.566	1349942.238	1563413.299	1038223.043	1416604.566	1621882.204	2993013.438	2920685.344	2959379.565	3104745.133	3090878.789
N-Methylisopelletierine	5928673.195	512410.374	1868957.661	4896217.19	5260106.19	4770381.026	3212745.957	3429048.223	5970589.762	171494.3275	616461.485	4898683.758	4049583.098	2854200.403	3302853.048	3527220.636	3550009.964	3564077.032	4914693.007	4184430.659	8918428.5	7162403.641	12881576.13	4344702.807	8466687.206	4817089.117	3700189.125	3947745.885	4694365.503	3746469.186	3513245.983	1047877.468	7044378.124	5998048.368	7792842.909	7694920.6	4588905.241	3052395.909	1181001.838	1829602.6	5092433.75	6356534.907	3895826.119	5552146.562	898529.8594	4530487.928	3563705.707	3254579.949	2911230.229	5046398.329
Oxindole	990664.8428	64107.58407	1639101.922	1251538.839	11062859.34	6220296.56	5945773.712	4923308.049	6988923.384	859699.8724	2589519.234	2016238.826	7851708.141	3350041.767	4489861.044	2825423.015	8041196.986	5770776.658	4982939.009	3236531.151	4563568.48	3333427.691	10941783.02	5373759.589	5868578.012	6090165.177	11872153.52	8437488.614	5952671.405	3849489.138	5227556.377	455529.2162	6523745.376	4968007.989	3462845.365	2522157.747	7990114.003	6139361.682	10258242	6080105.749	61158.81011	53608.6029	35305.87621	46384.41814	42710.01473	2814454.19	3013641.262	4921933.175	4779305.924	5446775.058
(-)-Lupinine	1130575.658	92453.12846	844278.8459	1190955.122	856559.437	720851.1065	757147.023	949508.1644	3302900.259	1921558.675	9459941.969	8928616.647	1276710.9	422998.7358	7464094.804	5063897.356	916302.7876	1565047.744	3828730.233	3214338.72	597676.5172	929052.5379	925807.3828	938958.0258	1803244.445	970291.92	968453.0517	1157717.049	749305.2023	338538.0219	1245236.366	455569.985	4609007.719	3087919.417	3794113.214	3421418.758	11971513.96	8041492.585	1287426.783	1534249.265	397483.8945	689215.1295	603954.8468	667282.2956	705762.6085	1908855.706	1855380.546	2090956.797	2538588.201	2226014.645
(+/-)-Coniine	9493568.977	950906.4468	4240234.312	4732686.091	8649683.488	7039819.724	3385815.474	3302175.849	11587631.35	1602962.969	7532242.292	7124263.966	3276196.04	1764881.908	4363348.581	3964726.021	11146186.31	8322550.356	12581595.48	9886774.308	8369120.759	5897381.97	3613761.338	2523774.5	2746376.149	2704231.826	3098672.244	3531635.79	8365834.924	6252636.22	5528894.563	1967490.164	8383678.629	5754802.834	3930633.161	3880012.612	5635637.144	5557136.331	1932846.085	1926435.476	266810.0162	2600688.68	4490255.978	2926436.834	34496.09198	1601025.897	1447946.9	1240636.253	1521121.597	1581999.324
N~2~-Acetyl-L-ornithine	348831.1438	56144.80534	1376599.424	1232761.66	1470964.717	869060.4797	1264485.442	876165.3178	922153.9126	108316.8213	850255.4823	540895.4257	2432263.087	1447794.189	5485961.028	5354568.955	2802166.473	2482940.976	1755277.774	1475622.937	1143118.912	806531.8512	2944017.836	1988493.591	1072938.686	920444.3973	2818254.914	1681880.606	1552252.003	508213.0089	2896410.062	608147.7801	7763682.85	4444307.576	1508592.279	1323254.52	3822801.117	3109689.88	10372441.93	6767805.253	39283.38622	46859.49924	35395.36034	44429.93949	39893.28918	684680.1981	784513.6957	1264315.501	1207343.219	1244164.984
N-Acetyl-L-cysteine	101689.2605	64027.02957	238026.211	111069.8559	350690.6465	355486.8048	1891362.752	446210.366	509371.4943	769587.2779	271586.405	105809.7589	576152.4849	252245.4871	236230.5125	203476.9129	295505.4518	305904.3299	800247.7364	794282.2472	146661.2028	497644.996	1136443.546	1200481.506	673033.8477	697557.0368	526043.0793	399569.3598	495870.607	376680.1458	1065282.812	307681.3787	1216704.277	670118.7395	1745356.302	489727.2482	2065428.47	1959922.063	15856934.37	15383563.26	64726.31663	33068.96125	82512.44272	41960.65589	50952.98879	1802937.287	2696061.263	1961076.475	1195194.617	961170.9467
1780537	232126.6457	283583.3518	4196749.338	4272448.989	6067927.347	171584.135	6817913.232	3796420.763	5638988.081	4699047.49	2766568.846	2776028.379	4498431.588	2402824.965	3268059.988	1686796.697	3298210.165	3664312.193	3541916.121	2890269.647	2869011.89	2414962.206	5095287.562	4527383.329	5268646.452	4873939.232	5195229.546	4813874.678	2578836.37	3481751.999	5975007.26	1632557.664	5920580.138	5442178.447	9227978.827	8333748.486	8749569.274	12550986.67	13588174.54	12442035.43	187489.5334	200799.6003	292435.0281	169745.4422	79506.39208	1556076.367	1715316.719	1976160.041	1380332.759	1751826.517
Phenylisocyanate	1903498.552	60174.8944	2870735.132	2567381.671	2984208.3	2816497.025	3238441.845	3164249.564	1623015.887	569077.2161	3506226.925	2851587.185	5446174.78	3753207.521	1862869.198	2002638.381	8088332.818	6938718.57	1123932.43	1066923.534	420123.227	357915.1035	3202941.779	2631584.004	750985.602	1072192.993	4950853.864	4502008.839	3993002.822	173047.5467	11843915.17	587777.0142	7999145.323	4186957.788	2335103.22	649179.7314	4588028.936	3053997.47	7248476.729	4178130.897	42700.45719	43071.63905	41436.47502	43505.81916	40177.78705	2462690.052	2168054.328	1893824.226	1658987.668	2425035.276
Dolichotheline	2767116.739	451357.4477	8315768.172	7742356.773	1994019.85	1417758.378	3806985.611	3296986.76	6087555.842	3707226.547	3380756.464	2468782.764	2759269.982	1446050.562	3205535.275	3070210.482	1248319.871	950357.1429	1000040.873	1051904.029	2306065.973	1164039.237	5067759.426	3311137.602	2968782.507	2092465.822	7770475.076	6406823.579	3176284.735	1625751.594	673146.5012	181720.2228	2767631.745	2120092.043	1330427.475	472168.4507	9964120.135	7492320.652	12669611.94	9439802.364	65619.27315	103827.3165	71062.8589	67326.58963	68134.96889	1834924.162	1870466.958	1793950.781	1661446.69	1767017.848
PEG n14	2103037.466	44710.72098	1866295.856	1322387.375	1533728.46	1031617.471	1366618.539	987253.9146	1754715.164	612096.4923	1955380.592	1812933.656	1364102.596	277576.0519	1693160.339	782740.2111	780076.5858	756648.9618	858514.9455	531355.2647	1973351.195	936150.0636	1762197.119	1140992.204	1517699.041	1390123.337	2170227.587	1687919.568	470978.2753	141660.2454	9171774.779	861865.5681	5739921.209	3057527.695	7986647.297	5279430.514	8468848.741	6747709.105	8548028.382	5293277.672	215391.7908	218596.0189	293699.4639	190378.1549	203486.2834	1322547.536	1546103.452	1040566.529	628071.0049	963398.2502
loganate	4414300.83	146194.217	6776412.072	6305317.816	2769813.22	2364307.597	8940151.953	7381256.547	7737441.708	241951.8159	2955692.312	1993243.918	2598909.412	719332.6763	2945632.585	2643917.982	4174578.504	3593582.992	4617418.429	3258578.811	4498623.845	2612278.172	6828675.515	4083841.353	2535880.592	2963322.5	11084986.05	8114668.283	3032135.373	1730113.899	5823108.547	472173.7149	3360556.271	2378492.514	1255574.085	754694.0047	2758868.361	1882622.201	1923091.596	1550692.277	36307.82397	28503.80522	37800.35616	32979.36424	33559.0221	6167459.294	6243715.014	5767413.885	3610137.435	5674936.977
N-Nonanoylglycine	760744.583	549983.8896	1757150.616	1411570.49	8506973.912	5595678.498	3520890.164	3783184.856	7745646.883	3850657.783	3643288.519	3368075.943	4019458.993	1810237.26	3365200.438	2661445.686	6212438.711	6846179.717	13844189.15	3417367.127	1298465.136	494213.9701	1004837.474	1788548.617	6955862.927	3278585.334	4060057.603	2934922.452	4827265.171	3960435.881	1958712.59	594538.62	1432992.8	1589060.357	1830105.869	2973914.161	4911485.024	3481314.259	6664553.36	5579513.895	1259446.362	148116.4733	1727660.738	593695.7171	928087.8204	1987056.399	2040679.318	3187063.493	2011795.736	2759018.453
CYCLO(-SER-TYR)	955305.3691	187507.7533	1993262.106	1607636.903	980225.3544	697167.3331	1179883.057	1138084.31	1131470.905	880389.3432	1491286.397	1403279.009	1807597.822	878272.652	1613887.55	1581000.717	827778.0538	739770.4406	1389547.274	924260.3088	682969.339	511550.8293	2435353.733	1224111.969	1022383.9	1626992.441	2526760.607	2793473.618	1355410.323	1115360.915	3360154.91	391956.6433	1967442.959	1694678.217	9158564.131	8666340.879	9984864.238	8851125.592	13136065.51	9015791.32	51443.71306	33547.66464	62393.83709	37432.35951	53014.75002	1627361.539	1567574.355	655970.5001	1331756.083	1049543.402
1,2-Dihydro-1,2-phenanthrenediol	1376279.328	71424.50052	633428.4857	461396.8622	1265795.749	1053478.356	1085459.219	961017.3138	1444190.245	902956.7341	369444.0326	313463.6542	858979.8942	181961.8335	689876.6385	355615.8525	550278.4109	450747.1449	1133033.856	1185141.91	2613489.531	1722816.2	668009.4099	356553.7041	819694.8591	491835.023	3346729.567	2615887.908	995050.4122	341547.3168	1391726.628	157953.6583	333102.6048	391609.7996	907646.3623	926077.4049	12202574.07	10344805.2	4841026.041	3343097.126	269740.2553	175834.1972	333579.3515	188124.4583	190407.6431	542417.059	613417.3231	651435.129	838172.7022	430728.0691
Aprobarbital	1844432.798	256332.86	2750693.88	2686977.995	4693303.557	3374883.621	2785655.981	2588307.843	3024866.043	1811631.499	2074758.438	2048227.084	2615883.212	1109062.412	4119099.21	2711942.535	6355779.568	5137004.968	3540733.225	2793987.429	2637864.106	1598164.413	3262171.246	1705284.097	2301539.967	1844094.359	4076414.273	2391372.706	3909391.886	2883687.855	5640099.551	1207684.77	10044648.56	6987425.606	3664562.037	2934194.581	8667306.089	7535968.141	9689714.42	5670934.416	378800.8601	259811.4411	449745.3931	293442.0093	120823.5232	1799415.313	1728395.534	1740375.769	1773415.176	1868596.76
cis-4-Hydroxy-D-proline	389252.8439	99984.6952	1469885.456	2236590.219	200135.8577	42847.5368	589607.2736	437520.8678	554738.3634	166922.3377	1008173.107	864187.3848	312963.4686	82705.37771	590099.8787	459603.882	328239.0373	183187.0223	359075.2293	346898.6853	88363.78085	41356.45188	310785.9357	242453.9877	433942.8197	49046.51688	727344.5543	774821.7755	113324.1946	507629.7164	3452512.4	58810.53608	775704.7102	883896.1984	1152241.049	786827.2057	3701287.42	2710675.303	2197881.452	1869039.283	31234.16685	22272.19956	154731.1624	24308.47939	132344.4084	8945352.089	10117949.63	5307510.485	3102979.408	5170767.045
1-Methyl-4-(1-methyl-2-propenyl)-benzene	2659716.383	233241.9419	2729631.515	2202611.091	3036075.768	3004003.951	1887924.093	1469352.988	3629280.661	2786214.731	7651839.208	6191710.625	2673635.893	1389442.507	6495226.817	4298811.234	3275294.939	2229221.587	4161977.028	2917443.667	2736577.503	1848323.058	4138120.782	2467406.563	2809856.387	1315142.998	3434205.879	1814629.479	1762649.016	1117694.282	2806115.136	550734.9144	4441344.16	2733622.65	5089085.185	3007270.852	10688488.05	6671050.01	2365054.458	2021719.434	1690429.535	1681750.317	1643829.556	2040623.134	1825949.299	2671355.748	2600354.639	2726176.241	3119943.052	2862241.667
Benzylideneacetone	1438954.385	223093.6422	1276815.365	919229.2384	9683643.198	7555011.076	1793862.206	2081071.774	2396111.506	486528.1511	4246183.179	3035861.169	2208365.635	456700.9771	1762860.013	997897.9628	2641010.698	1474518.57	2557062.558	461724.9829	2029470.686	1034625.732	2255851.755	2618360.191	1936355.437	1153700.36	1482266.705	1803101.84	1806897.66	384785.3295	776428.0873	115285.8551	2284134.918	1450225.052	1589848.639	3898495.338	2491109.734	2406625.728	1401919.826	839694.764	1535246.872	913210.3115	1637424.875	1028181.724	1166319.447	1392434.252	1616191.337	1458189.58	1074609.588	1157374.426
Cyclo(leucylprolyl)	3270607.335	660408.9519	957452.5406	794539.9589	4097566.024	2307321.379	6279674.931	4759441.593	6469031.348	2855526.638	3272334.923	2963479.287	4619405.926	2401271.498	2217129.792	1985970.416	1611370.505	1433439.132	1688140.488	1970926.529	3239763.886	2648049.348	3608092.224	2851736.966	3425407.267	2303996.181	1725900.781	1576962.383	3706711.679	2741652.282	4068300.409	1467221.471	5621975.014	4130799.52	7056281.309	5062404.625	3350916.872	2966276.093	12286633.97	10082859.99	748599.2539	42586.17896	788500.0464	567130.659	640830.9243	2064089.806	2148089.109	2473352.915	1457050.18	2372032.016
Cadaverine	3959255.175	57514.56757	3795278.381	1919878.039	4735412.738	1572548.375	3292425.759	2436906.464	5078266.449	978100.3333	3256338.483	4272093.665	1335378.371	453464.9225	1769928.377	1292950.817	3340281.652	2815640.867	4191467.22	2497317.791	4671093.139	2385426.284	2186338.842	1213360.381	2726472.86	1172324.819	3114517.172	1796781.795	4974872.284	2135662.597	2862798.22	315133.2231	6676734.162	3768935.345	2085588.761	1639491.079	6346034.281	3857681.578	4852538.902	3374362.576	43160.56086	233130.592	44997.5628	313070.5513	365133.2848	8996822.511	9819724.923	10288084.06	5323367.957	8693630.937
Pilocarpine	2339860.355	231638.0135	1755065.597	1374778.571	4192388.079	2445036.691	3657279.809	3988789.706	10260816.74	901196.6349	6270511.439	6148815.117	4057588.365	1156190.776	1961664.448	2212338.28	1723831.767	1440903.75	3315439.638	2261950.554	3221556.823	1579668.782	2843820.393	1250530.561	3409868.77	2742401.009	1520602.454	1491067.755	4598934.634	2090954.293	5184278.918	424494.3501	5724737.638	4009372.671	11379675.21	7651114.298	1798844.882	702798.1701	11353361.48	5349511.699	66973.84104	35455.63438	253959.9568	37862.66976	147632.8655	1991857.002	2081201.039	1297709.78	1249380.519	1766041.992
6627	2147812.2	133502.2038	2256474.138	2086131.071	3437585.871	2297884.624	4183682.195	3940781.164	3666664.021	1503712.05	2845534.288	3273522.541	3296292.03	1218394.926	2421988.484	1869863.036	3022782.64	2517312.225	2576468.943	1939959.592	3622202.142	1806933.742	2812425.035	2151061.318	2191891.305	1554375.384	2006628.039	1485419.166	2514736.455	2729060.943	9810465.661	1758953.212	6513511.325	6536991.487	6809809.371	10182359.97	6888672.639	4954386.466	4833621.096	5418022.596	55988.26153	61494.76054	51526.08426	46201.15509	38855.99595	668471.1762	652159.9487	570683.6865	629421.0125	608022.0655
Avenalumic acid	1209872.462	93212.44009	1273171.84	1020410.295	1829504.036	1360930.34	3047138.165	2171066.214	1778984.04	1262637.44	1634001.419	1529302.767	1793893.576	809179.7802	1749183.922	1375274.848	1365285.042	1296183.895	1326162.139	954954.0332	1658170.425	879088.9102	1998285.313	1288546.897	1517824.753	624934.0468	1299180.813	858260.2721	1469118.3	763096.5336	5051438.867	939591.6517	4312342.734	3174702.808	9556853.033	7151548.963	3124461.442	2469576.015	5343000.421	4431431.22	247806.159	487697.5793	282002.203	232663.3048	182144.0484	1451249.191	1366636.75	1311252.478	1076612.764	1497290.862
N-Acetyl-D-quinovosamine	1752238.386	139334.6032	1532544.502	1218417.3	1690241.916	786904.6074	2081107.703	1830980.388	2879261.425	1302189.507	2073164.856	1660239.321	2359839.189	1218770.727	3383510.823	2550421.964	2015197.673	1684010.294	2768160.428	2318636.675	2410990.825	2340618.588	2586335.853	1648243.299	2808089.74	2072693.03	2737164.196	2395107.929	2715087.593	1804639.624	5963510.197	1527599.912	5303659.422	3933948.989	7292229.261	5490453.62	9606034.054	7540809.389	8596357.014	6793520.384	103082.0156	41364.49604	67045.83148	34528.25359	55157.83138	1670097.447	1409425.272	982429.8856	1135087.333	1634340.641
Pt	2103835.598	97823.2804	1237768.064	573662.8131	8567963.009	5001901.514	1628016.275	795808.4904	843540.097	4069158.454	646218.9046	902180.3594	521042.7332	363119.3553	694085.3029	342682.0956	4602472.666	3956437.625	4595596.705	3182890.744	3338807.534	1966093.289	541031.3632	388405.8347	567509.8301	759804.3559	455480.2373	369084.3926	5680386.016	6838847.646	4644069.75	4100470.657	7292600.394	4192311.067	816354.7285	654900.0263	733644.8623	2094252.133	739163.6526	1135612.876	47037.44208	131704.7092	125534.8377	198732.5619	162721.124	2398624.931	2062280.57	1827485.215	1521360.678	2124252.433
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide	1106640.73	104589.1399	1547122.604	1782072.59	4250217.651	2626252	2117792.043	1788092.347	1455304.899	1209037.772	1219915.091	1237150.289	2726015.336	1169192.225	835510.3558	848041.2378	3262055.546	2634237.138	1593327.153	1063132.756	1286989.448	530317.46	2196686.953	1357423.896	1247704.354	972992.8853	1890856.311	1823834.133	2845627.626	2114279.348	4439962.94	559492.7152	7604116.873	5127074.173	3858002.386	2986672.187	8410344.588	5626503.469	9525496.852	6120846.8	86439.70441	68565.49118	125162.6567	66042.88186	65710.00232	1380332.364	1498716.808	1047137.002	1059240.904	888052.9072
Gly-l-pro	7269685.914	1015935.02	9830076.535	9107576.496	3928494.86	3684324.984	576021.7478	644533.5828	778807.1589	740347.4871	6988377.823	6570659.975	7085184.141	3828072.322	8634716.515	8513492.067	5639611.707	5405107.757	493200.2689	325404.6594	5639015.007	4287962.835	4629398.726	4380659.207	4633937.225	3882737.272	7824527.584	6369495.102	669165.4926	391974.3379	8642391.059	1899518.75	6129291.638	4631233.149	7520125.386	2314882.671	5921782.029	4967703.664	800796.5337	493231.2985	57559.98883	76068.46474	50264.00578	78463.01971	65798.55222	6968285.826	6343499.74	5211469.118	5917648.86	5867406.955
butalbital	5262660.682	542937.993	4232908.002	7869629.212	5504101.614	6424357.474	5184134.609	6414915.98	7133247.34	5346827.161	5311504.17	6427389.26	7156572.643	4555819.584	1079415.585	5473394.944	5989620.043	6588235.121	5652618.754	5023284.25	6943335.204	5858045.989	8962413.849	6675008.188	7051712.674	4448106.544	7379057.713	7064723.952	5448154.388	3900824.073	4472343.87	5289956.032	4714151.27	5704671.532	5060233.909	4842698.943	3904005.691	6624941.822	5863061.738	5467794.025	48101.98344	69431.32979	44667.4768	59261.05282	41009.83013	7834113.437	7820878.128	8073105.223	6750800.693	7984925.888
Sulfurol	3825838.881	148123.2713	5890742.437	5865337.505	6067154.973	3872258.138	4282575.967	3362498.717	6546633.181	4249183.631	1965898.661	1673431.991	881805.9919	386002.4649	1048548.622	984519.8196	1029624.439	835516.018	2580370.472	2224030.545	3624692.351	1768688.748	4618180.576	4687199.784	5218009.157	5083215.427	8043824.67	6405307.28	10222261.25	4182953.807	2899648.768	172886.5376	983669.7773	810113.2077	1637750.212	1346957.842	3446651.522	2479780.621	3143319.139	2806304.098	61343.83929	26730.25708	89007.47136	33576.3683	43045.11261	3762967.441	4208524.417	4696654.484	3041956.956	4112012.578
Pro-Pro	1903402.372	44971.62684	1810337.019	1590020.257	4413379.573	2769929.385	3435002.434	2181795.757	2586842.336	189045.8757	1853465.31	2177301.361	4898141.784	1297910.334	402823.7265	543054.5202	6689500.165	4764298.603	1976033.842	1503218.126	828415.7305	252827.931	4458570.572	2173817.071	8225085.689	3454378.402	538486.9938	620997.0299	1797638.84	870590.9917	902618.979	146545.9094	1036118.661	344921.078	1658450.08	990530.0432	724596.8793	444558.0383	1367029.806	911513.0831	92311.35738	92874.9224	83980.7737	36644.54301	34040.92554	741481.8833	881149.1061	1054138.241	651105.5677	773084.9159
3-Methyl-4-phenyl-2-butanone	1733751.936	192470.7524	2464483.511	2443386.066	2698740.927	2080439.446	3171664.373	1750983.804	4563973.739	1823497.859	3071732.199	2964698.801	3604890.793	1366801.731	2470576.849	2365552.346	2728343.348	2282734.55	3928814.4	3429820.885	3169092.086	1781797.117	3736468.018	1079438.747	2382764.645	652149.2889	2848401.018	248504.5313	2013715.862	1182742.16	6934121.506	306155.5863	6135584.445	3548346.249	6311721.177	4246422.254	5465224.749	6176632.543	7738651.115	6870788.956	266337.5593	130261.1241	106907.5441	153527.7595	79218.34252	1413221.947	388142.5988	1496923.566	1320842.962	1470846.558
N-Pentacosanoylglycine	6250410.953	166462.5628	4712620.914	3582489.324	7541006.065	6716221	4453687.644	4457194	3589571.674	220875.4806	1508140.366	1722641.752	2835777.146	184585.3272	2558044.872	1760006.537	2276005.798	2085314.484	392118.06	386382.6367	6282875.695	7018949.621	6656847.113	5960810.918	7543118.376	5778556.182	7109644.35	4256888.944	2911419.866	2080164.725	2192688.112	165032.2631	2333308.819	1719011.405	2096050.877	1168036.377	1558417.987	964553.4263	328318.9168	202541.1375	2451147.485	3080369.116	2432206.975	3011778.377	177735.5045	1007565.432	237866.907	1900851.498	1932146.154	1083044.874
Valpromide	7642055.046	643189.1129	2817210.845	2895574.107	7418830.329	6528300.982	1364566.989	1605467.217	4437862.756	2937162.375	8318884.489	7091812.193	2380789.921	1089501.215	1250624.855	1205050.229	5432276.3	4454431.497	3969895.887	3636738.989	8004587.939	4753815.037	3855249.825	2637367.553	3196280.885	2774834.052	1662841.516	1971459.18	4771173.819	2707693.122	6591460.352	1854665.329	4746644.818	4308328.921	3071894.173	2905295.089	4185966.624	4042431.388	2806292.007	1989183.853	56189.25466	130276.7755	44127.33326	650159.7315	624222.6122	5625002.437	5448338.774	4840844.923	3742198.778	4495213.231
Leu-Leu	267583.0438	58823.70749	722653.5816	301913.5347	296386.3233	1529344.631	1475955.922	223949.298	1820629.062	1117436.876	311678.3921	319026.9207	301985.0552	814055.5129	1397518.008	1514158.344	1019880.132	867046.9333	1312110.549	1023882.949	1983748.079	1233757.017	1954642.933	1288264.43	1721046.073	1626243.633	1479031.524	1304274.405	154384.5869	166630.4484	625279.8182	478637.5155	4456548.377	3436183.99	6740147.97	5777198.498	1799443.76	1664535.022	3297960.738	2210240.905	50558.45222	36052.5732	80768.2476	40138.71965	54891.86042	4140587.372	4853895.415	5683573.279	4375224.481	4224260.539
2930	1887810.507	339094.7885	1280928.794	918877.5775	2244161.824	3388621.934	1469541.658	1746065.394	2101115.444	1900188.335	1345589.954	1118345.025	2578751.679	445295.3347	1653016.431	776185.4851	5819957.441	3976515.343	2910763.768	1190121.282	1800618.456	2032562.883	2198820.923	2446054.886	991075.695	2582453.431	3549723.741	2509862.961	3160916.137	863407.5332	2868202.809	1016023.621	5515970.19	5697133.754	6441392.458	1898986.837	1959473.052	2514010.912	3801372.319	1729265.94	251284.6899	189963.136	44265.21652	233880.513	41467.74548	1110854.651	1053468.199	791534.6736	1703683.308	941339.4976
Oxirane, 2-(6-heptenyl)-3-(2,4-pentadiynyl)-	1390129.504	34064.90708	580370.141	498617.7795	3971736.69	2736812.043	505251.1755	159407.8969	11076780.24	4821304.105	3520582.098	4175304.375	184020.0407	75012.92348	5761956.079	5747072.102	5031409.698	4717051.299	1126815.989	160343.1802	1820957.685	1054836.515	255491.2113	116474.9422	1675050.841	1053031.783	879703.2566	899698.6882	5148676.653	5199034.903	705188.8069	73104.76053	2800310.951	2047104.191	4213373.182	6963087.189	6117295.544	3740223.74	2201002.776	1089077.448	91875.45579	37566.22735	113391.2991	53007.53705	59206.82891	680230.0049	560918.2747	501967.0137	798380.6189	574619.468
MFCD00272697	800132.9688	39177.11738	835888.881	764555.5362	872315.8214	692347.8814	1301194.323	1153435.802	1715545.1	990123.0784	978021.5242	605639.3869	1596714.544	683853.4366	1081717.637	795589.4273	2188501.765	1705031.817	1929464.691	1416947.78	866483.5557	430776.7596	1174668.683	418125.2902	595819.0541	594642.9067	1464238.763	1076932.525	860164.9857	855320.8744	4352579.579	964101.1645	2759717.031	2758883.447	4262687.236	3302994.737	4856708.58	3754063.08	4537286.23	3012706.62	41620.68766	23457.83082	48143.27127	28805.11288	32683.41797	780683.535	456480.5937	658864.917	836397.3274	1174169.757
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide	28201.90855	19886.70385	49662.3202	43175.85302	162780.2396	116047.4381	309675.508	449803.9344	442503.5047	354143.7284	40777.32513	35209.01165	185128.4502	129130.5438	184868.7549	183255.0751	317915.7609	220690.3232	326773.0854	293372.4471	95262.12243	82585.2084	113957.0568	86753.88912	216010.0148	307368.9223	1534979.889	1902855.109	552986.2367	556935.7688	102312.6672	63466.42687	564690.8307	640863.364	2207788.837	2017545.594	4916405.075	3475795.267	3721697.081	2025767.735	65277.1925	13886.55957	141806.8718	19919.05784	22681.49677	44272.17433	911492.2363	84222.83292	259451.2457	259451.2457
GLY-MET	170333.8077	34258.41391	205524.1506	227290.5395	349129.5537	322471.3771	328432.271	273061.1029	531679.3233	207230.2182	444269.8566	407585.5183	476540.105	224006.6402	224629.8162	414074.3522	3882159.515	3106183.583	2269569.51	1852589.177	142483.902	118490.3749	166972.3707	178199.2219	278912.7668	157563.869	496072.8537	309377.0096	279175.7752	150179.6574	523496.6092	160681.7223	3482061.379	2061716.001	692923.5573	670904.9491	609773.1915	567817.0932	613265.5671	462621.5286	37735.04294	20236.23125	45630.90678	24575.79923	32892.08605	360415.0457	408395.9979	405026.6935	275769.919	345681.2277
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	FISh.Coverage	Calc..MW	RT.[min]	inChIKey	mzCloudId	ChemSpider	HMDb	KEGG	PubChem
Creatinine	45	113.05906	3.268	DDRJAANPRJIHGJ-UHFFFAOYSA-N	13	568	HMDB00562	C00791	588
Benzoxazolone	26.09	135.03187	2.125
6-Methylnicotinamide	60.22	136.06369	5.501	IJXDURUAYOKSIS-UHFFFAOYSA-N	272	86975			96351
Nudifloramide	57.14	152.05842	2.125
Trimethylamine N-oxide	11.54	75.0687	4.507
N,N-Diethylethanolamine	53.03	117.1155	3.581	BFSVOASYOCHEOV-UHFFFAOYSA-N	2816	13842001	HMDB33971		7497
Phenylacetylglycine	40	193.07381	2.483	UTYVDVLMYQPLQB-UHFFFAOYSA-N	540	61452	HMDB00821	C05598	68144
Nitrosoheptamethyleneimine	9.84	142.11064	4.184
2,2'-Iminodipropan-1-ol	43.4	133.11029	3.504
N-(tert-Butoxycarbonyl)-L-leucine	46.3	231.14699	4.276
Dipropylene glycol dimethyl ether	28.57	162.12553	1.494
7-Methylguanine	40	165.06499	2.838	FZWGECJQACGGTI-UHFFFAOYSA-N	276	10883	HMDB00897	C02242	11361
3-Amino-5-hydroxybenzoic acid	23.73	153.04244	2.119
3-Methylcyclopentene	31.58	82.07862	2.963
Cyclohexylamine	50	99.10516	3.18	PAFZNILMFXTMIY-UHFFFAOYSA-N	7281	7677	HMDB31404	C00571	7965
Paracetamol	37.5	151.06332	1.66	RZVAJINKPMORJF-UHFFFAOYSA-N	291	1906			1983
Prolylleucine	61.22	228.14733	8.583	ZKQOUHVVXABNDG-IUCAKERBSA-N	559	392116			444109
D-PANTOTHENIC ACID	68.63	219.11052	2.586	GHOKWGTUZJEAQD-ZETCQYMHSA-N	536	6361	HMDB00210	C00864	6613
2-Oxindole	40	133.05278	1.91	JYGFTBXVXVMTGB-UHFFFAOYSA-N	616	284794		C12312	321710
4-Guanidinobutyric acid	70.59	145.08513	6.562	TUHVEAJXIMEOSA-UHFFFAOYSA-N	233	486	HMDB03464	C01035	500
gaboxadol	15.79	140.05844	2.819
D-Lactose monohydrate	39.02	342.11595	8.51
clomazone	10	239.07106	2.383	KIEDNEWSYUYDSN-UHFFFAOYSA-N	50	49469		C11095	54778
Cytosine	50	111.04364	3.883	OPTASPLRGRRNAP-UHFFFAOYSA-N	365	577	HMDB00630	C00380	597
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol	33.33	222.04451	2.386
3-Methylcrotonylglycine	66.67	157.07379	2.408	PFWQSHXPNKRLIV-UHFFFAOYSA-N	210	148224	HMDB00459		169485
N-Methylhistamine	41.18	125.09547	9.337	PHSPJQZRQAJPPF-UHFFFAOYSA-N	317	888			912
3-Aminosalicylic acid	21.05	153.04251	2.503	IQGMRVWUTCYCST-UHFFFAOYSA-N	192	61723	HMDB01972		68443
Leu-Val	73.53	230.16296	9.364
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol	10	150.05421	2.2	PQKCWHQSKRXSPN-UHFFFAOYSA-N	4332	10437318
L-(-)-methionine	42.22	149.05106	2.5	FFEARJCKVFRZRR-BYPYZUCNSA-N	1544	5907	HMDB00696	C00073	6137
.	38.89	101.0842	3.914	WWZKQHOCKIZLMA-UHFFFAOYSA-N	2704	370	HMDB00482	C06423	379
1-Methylimidazoleacetic acid	63.64	140.0586	6.651	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	491	68319	HMDB02820	C05828	75810
Methylimidazoleacetic acid	48.39	140.05856	8.633	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	491	68319	HMDB02820	C05828	75810
NP-020454	54.76	115.09985	3.083
TKK	13.39	375.25195	1.359
N-Acetylhistamine	40.66	153.09019	5.232	XJWPISBUKWZALE-UHFFFAOYSA-N	316	62805	HMDB13253	C05135	69602
8-Azabicyclo[3.2.1]octane-1,2,7-triol	57.89	159.08945	2.044
3-Methylsulfolene	16.28	132.02453	6.326
nalidixic acid	16.92	232.08465	2.72	MHWLWQUZZRMNGJ-UHFFFAOYSA-N	1657	4268	HMDB14917	C05079	4421
g-Guanidinobutyrate	45.57	145.0851	3.043	TUHVEAJXIMEOSA-UHFFFAOYSA-N	233	486	HMDB03464	C01035	500
2H-Pyran	40	82.0422	2.016
L-(-)-Methionine	72	149.051	6.344	FFEARJCKVFRZRR-BYPYZUCNSA-N	1544	5907	HMDB00696	C00073	6137
Diethanolamine	23.08	105.07932	5.289	ZBCBWPMODOFKDW-UHFFFAOYSA-N	1792	13835604	HMDB04437		8113&
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol	50	175.08437	2.886
1721512	60	115.06352	2.171
L-Norleucine	36.36	131.09475	5.594	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	1824	9103	HMDB01645	C01933	21236
L-Norvaline	51.72	117.07925	2.039
Hippuric acid	38.89	179.05818	2.665	QIAFMBKCNZACKA-UHFFFAOYSA-N	439	451	HMDB00714	C01586	464
1774244	58	173.11641	4.389
apronalide	53.08	184.12111	1.926
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid	57.06	201.11134	6.496
3-Buten-1-amine	66.67	71.0741	4.024
Nicotinuric acid	21.52	180.05342	2.667	ZBSGKPYXQINNGF-UHFFFAOYSA-N	520	61774	HMDB03269	C05380	68499
2908	31.82	85.08969	3.575
Urocanic acid	26.17	138.04289	2.78	LOIYMIARKYCTBW-OWOJBTEDSA-N	770	643824	HMDB00301	C00785	736715
5-Methoxyindole	36.36	147.06838	1.613	DWAQDRSOVMLGRQ-UHFFFAOYSA-N	3355	13272			13872
Adenosine	51.72	267.09645	2.721	OIRDTQYFTABQOQ-KQYNXXCUSA-N	297	186	HMDB00050	C00212	60961
4-Acetamidobutanoic acid	51.72	145.07388	2.245	UZTFMUBKZQVKLK-UHFFFAOYSA-N	222	17180	HMDB03681	C02946	18189
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one	61.54	243.18337	1.367
Creatine	53.85	131.06954	8.654	CVSVTCORWBXHQV-UHFFFAOYSA-N	357	566	HMDB00064	C00300	586
7-Octene-3,5-diyn-1-ol	37.5	120.05776	3.472
N-Acetyltyramine	38.96	179.0946	1.622	ATDWJOOPFDQZNK-UHFFFAOYSA-N	7922	108052			121051
Taurine	50	125.01479	7.456	XOAAWQZATWQOTB-UHFFFAOYSA-N	654	1091	HMDB00251	C00245	1123
Vitamin C	33.01	176.03205	1.723	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	325	10189562	HMDB00044
thr-pro	78.26	216.11102	6.283
L-(-)-Threonine	46.15	119.05844	2.997	AYFVYJQAPQTCCC-GBXIJSLDSA-N	1826	6051	HMDB00167	C00188	6288
Proline	69.23	115.0632	2.546	ONIBWKKTOPOVIA-BYPYZUCNSA-N	560	128566	HMDB00162	C00148	145742
N,N-Diisopropylethylamine (DIPEA)	40	129.1518	2.063	JGFZNNIVVJXRND-UHFFFAOYSA-N	1413	73565			81531
Caffeine	23.21	194.08035	1.598	RYYVLZVUVIJVGH-UHFFFAOYSA-N	338	2424	HMDB01847	C07481	2519
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide	34.38	805.56144	1.91
5-Methylcytosine	61.54	125.05899	3.515	LRSASMSXMSNRBT-UHFFFAOYSA-N	263	58551	HMDB02894	C02376	65040
L-Phenylalanine	51.35	165.07896	5.208	COLNVLDHVKWLRT-QMMMGPOBSA-N	8	5910		C00079	6140
valganciclovir	23.53	354.16494	3.524	WPVFJKSGQUFQAP-GKAPJAKFSA-N	3546	57721	HMDB15548		64147
delta-guanidinovaleric acid	70.09	159.10091	6.063
d-Valerolactam	66.67	99.06875	2.039
Triisopropanolamine	51.85	191.15215	3.489	SLINHMUFWFWBMU-UHFFFAOYSA-N	2688	23121			24730
4-Pyridoxic acid	26.15	183.05307	2.528	HXACOUQIXZGNBF-UHFFFAOYSA-N	1	6467	HMDB00017	C00847	6723
1-Methylguanine	27.54	165.06492	2.644	RFLVMTUMFYRZCB-UHFFFAOYSA-N	104	63498	HMDB03282		70315
1228222	49.3	262.09525	3.695
1,2,4-Butanetriol	20	106.0634	1.493
3-Ureidopropionic acid	42.65	132.05354	3.648	JSJWCHRYRHKBBW-UHFFFAOYSA-N	221	109	HMDB00026	C02642	111
N-Acetyl-a-D-glucosamine	65.91	221.08987	5.214
L(-)-Pipecolinic acid	50	129.0791	7.133	HXEACLLIILLPRG-YFKPBYRVSA-N	1813	388365	HMDB00070	C00408	439227
5-Methyl-2-octyl-3(2H)-furanone	58.95	210.16197	1.367
PEG n5	15.38	238.14136	2.037	JLFNLZLINWHATN-UHFFFAOYSA-N	1819	56318			62551
PEG n6	20.25	282.1676	2.048	IIRDTKBZINWQAW-UHFFFAOYSA-N	1820	16521			17472
PEG-4	19.35	194.11534	2.022
PEG n7	21.88	326.19373	2.067	XPJRQAIZZQMSCM-UHFFFAOYSA-N	1821	72017			79718
Cyprodenate	47.69	227.18847	1.371
Allantoin	18.84	158.04391	3.172
Nicotinamide	28.26	122.04816	1.942	DFPAKSUCGFBDDF-UHFFFAOYSA-N	517	911	HMDB01406	C00153	936
PEG n8	35.29	370.21989	2.084	GLZWNFNQMJAZGY-UHFFFAOYSA-N	1822	71135			78798
dacisteine	16.67	205.04076	1.499
Kanosamine	76.47	161.06867	6.573	FOEXHEVNPRRHDY-SLPGGIOYSA-N	6234	144368			164683
Bethanidine	18.6	177.12646	2.268
Atraton	9.78	211.14191	2.02	PXWUKZGIHQRDHL-UHFFFAOYSA-N	41	14620			15359
Pyridoxine	28.95	169.07377	2.744	LXNHXLLTXMVWPM-UHFFFAOYSA-N	570	1025	HMDB00239	C00314	1054
2-Acetylcyclohexanone	61.21	140.08369	1.505
N-Acetylvaline	68.18	159.08946	2.519	IHYJTAOFMMMOPX-UHFFFAOYSA-N	1365	198159			227752
Hypoxanthine	43.75	136.03845	3.665	FDGQSTZJBFJUBT-UHFFFAOYSA-N	441	768	HMDB00157	C00262	790
4-Ethylphenol	23.53	122.07328	1.462	HXDOZKJGKXYMEW-UHFFFAOYSA-N	232	28982	HMDB29306	C13637	31242
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide	25.81	238.13149	2.477
N-acetyl-L-2-aminoadipic acid	90.7	203.07935	5.209
Glucuronamide	38.3	193.05855	1.766
4-Butyloxazole	34.69	125.08412	2.028
4230434	60.61	128.09507	5.646
Uric acid	41.07	168.02827	4.404	LEHOTFFKMJEONL-UHFFFAOYSA-N	753	1142	HMDB00289	C00366	1175
Arecaidine	33.33	141.0789	2.195
3169	50	114.06828	1.486	ICMGLRUYEQNHPF-UHFFFAOYSA-N	2038	5437			5639
Pivagabine	45.08	187.1208	1.79
DL-Tryptophan	64.29	204.08986	5.593	QIVBCDIJIAJPQS-UHFFFAOYSA-N	415	1116		C00806	1148
trans-3-Indoleacrylic acid	28.57	187.06333	5.604	SXOUIMVOMIGLHO-AATRIKPKSA-N	928	10607876	HMDB00734		5375048&
Aminohippuric acid	22.86	194.06907	2.573	HSMNQINEKMPTIC-UHFFFAOYSA-N	223	2063	HMDB01867		2148
Ethyl acetate	27.27	88.05286	1.485
Tetramethylpyrazine	24.69	136.10001	2.714	FINHMKGKINIASC-UHFFFAOYSA-N	3261	13658	HMDB36584		14296
deoxyhypusine	50	217.17904	4.397
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine	37.5	167.10583	4.282
butoctamide	58.62	315.20423	2.228
Diethylpyrocarbonate	15.38	162.05264	8.5
(+/-)-Camphoric acid	57.35	200.10478	1.575
N-(Carboxymethyl)norleucine	67.31	189.1	2.391
Isovalerylglutamic acid	62.5	231.11063	3.524
4193	46.67	100.05263	1.633
N-Acetylputrescine	52	130.11071	6.852	KLZGKIDSEJWEDW-UHFFFAOYSA-N	514	109095	HMDB02064	C02714	122356
Butyryl-L-homoserine lactone	36	171.08947	1.571
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one	77.14	190.04762	5.19
Diethylamine	16.67	73.08972	3.308
9-Oxononanoic acid	47.41	172.10988	1.502
Norketamine	50	223.07622	1.932	BEQZHFIKTBVCAU-UHFFFAOYSA-N	851	110322			123767
N-(3-acetamidopropyl)pyrrolidin-2-one	48.84	184.12114	3.009
3-Thiomorpholinecarboxylic acid	41.67	147.03546	6.249
Styrene	44.12	104.06278	2.718
2,4-Quinolinediol	22.73	161.04761	1.769	HDHQZCHIXUUSMK-UHFFFAOYSA-N	157	6602		C16716	6864
Vigabatrin	64.1	129.07912	1.765	PJDFLNIOAUIZSL-UHFFFAOYSA-N	3554	5463	HMDB15212	C07500	5665
5-methyldeoxycytidine	48.84	241.10594	3.517	LUCHPKXVUGJYGU-XLPZGREQSA-N	1412	389065		C03592	440055
DL-Carbidopa	25.47	226.09527	6.618
benzyl alcohol	44.44	108.05754	2.471
N,N-Dimethylglycine	35.29	103.06373	7.218	FFDGPVCHZBVARC-UHFFFAOYSA-N	498	653	HMDB00092	C01026	673
N4-Acetylcytidine	30.61	285.09588	2.624
methylguanidine	25	73.06464	4.16
Triethylamine	50	101.12081	2.727
salicylamide	11.76	137.04765	2.463	SKZKKFZAGNVIMN-UHFFFAOYSA-N	593	4963	HMDB15687		5147
(+/-)-C75	59.65	254.15161	1.759	VCWLZDVWHQVAJU-UHFFFAOYSA-N	6613	3456585			4248455
dihomomethionine	48.15	177.08228	2.012
2-(3-phenylpropyl)oxolane	67.74	190.1358	1.347
10-oxo-8-decenoic acid	74.07	184.11057	1.475
3-[(3-Methylbutyl)nitrosoamino]-2-butanone	30	186.13667	1.994
2-Methoxy-3-isopropyl-5-methylpyrazine	11.11	166.11051	3.003
Acetohydroxamic acid	20	75.03251	2.492	RRUDCFGSUDOHDG-UHFFFAOYSA-N	6541	1913	HMDB14691	C06808	1990
2-Pyrrolidone	41.67	85.05328	2.248
pentahomomethionine	68.63	219.12895	2.945
3477	58.82	240.14718	6.68	VQDBNKDJNJQRDG-UHFFFAOYSA-N	2368	4679		C07807	4845
Inosine	75	268.08052	3.661	UGQMRVRMYYASKQ-KQYNXXCUSA-N	1234	5799	HMDB00195	C00294	6021
5-Pentyl-2(5H)-furanone	70	154.09945	1.486
val-asn	65.12	231.1218	6.966
Sebacic acid	61.24	202.12081	1.788	CXMXRPHRNRROMY-UHFFFAOYSA-N	916	5004	HMDB00792	C08277	5192
Tetrahydro-5-oxo-2-furanacetic acid	41.3	144.04226	8.518
1-Acetylcyclohexyl acetate	62.5	184.10989	1.782
5,8,12-Trihydroxy-2-oxododecanoic acid	31.82	262.14159	1.765
THTA	33.33	146.04015	6.248
trihomomethionine	57.14	191.09787	1.935
Caprolactam	66.67	113.08432	1.684	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	2867	7480		C06593	7768
6-Methylquinoline	14.29	143.07356	1.418	LUYISICIYVKBTA-UHFFFAOYSA-N	2933	6792	HMDB33115		7059
D-(+)-Proline	38.46	115.06332	7.281	ONIBWKKTOPOVIA-SCSAIBSYSA-N	1783	8640	HMDB03411	C00763	8988
PEG n10	33.33	475.29896	2.118	DTPCFIHYWYONMD-UHFFFAOYSA-N	3164	71989			79689
2,6-Diamino-4-hexenoic acid	35.29	144.08992	3.302
N-(3-Hydroxyhexanoyl)glycine	48.57	189.10006	4.373
(Z,S)-pyrethrolone	61.84	178.09936	1.565
Acetyl-L-methionine	61.54	191.06153	2.731	XUYPXLNMDZIRQH-LURJTMIESA-N	1377	395338		C02712	448580
NP-003459	59.6	168.07862	1.515
salinosporamide B	54.55	279.14678	3.536
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid	51.56	198.08919	1.871
Crotanecine	31.25	171.08955	4.319
5-methylthioribose	41.67	180.04554	3.473
3-Hydroxyanthranilic acid	18.92	153.04239	2.97	WJXSWCUQABXPFS-UHFFFAOYSA-N	198	84	HMDB01476	C00632	86
1-Methyladenine	29.03	149.07022	4.43	SATCOUWSAZBIJO-UHFFFAOYSA-N	1178	71157	HMDB11599	C02216	78821
Phenethylamine	23.08	121.08925	2.73	BHHGXPLMPWCGHP-UHFFFAOYSA-N	1191	13856352	HMDB12275	C05332	1001
QV1MVO1R	31.58	209.06875	3.333
Tropine	56	141.11538	3.803	CYHOMWAPJJPNMW-JIGDXULJSA-N	1275	13871816			449293&
nylon cyclic dimer	29	226.16787	2.003
Vitamin E Acetate	77.78	489.41828	1.295
2'-Deoxysepiapterin	13.25	221.09106	2.164
Ser-Ser	48.57	192.07458	5.058
Aceglutamide	74.07	188.07967	7.558	KSMRODHGGIIXDV-YFKPBYRVSA-N	496	158492			182230
2-Hydroxyethylclavam	34.78	157.07382	2.879
5-oxo-1,2-campholide	67.8	182.09424	1.731
N(tau)-Methyl-L-histidine	31.9	169.085	3.062
MFCD00053704	29.27	150.06806	1.551
Hexyl 2-furoate	55.26	196.10991	1.624
Adenine	17.65	135.05447	2.532	GFFGJBXGBJISGV-UHFFFAOYSA-N	296	185	HMDB00034	C00147	190
Triethylene glycol monobutyl ether	26.4	206.15173	1.499	COBPKKZHLDDMTB-UHFFFAOYSA-N	1421	8581			8923
LNK	53.33	188.11614	9.966
2-(Diethoxymethyl)furan	26.32	170.09433	1.455
Oxepanone	65.63	96.05776	1.46	PAPBSGBWRJIAAV-UHFFFAOYSA-N	7295	9972			10401
3-Hydroxy-5-phenylpentanoic acid	37.27	194.09423	1.811
Val-pro	33.33	214.13165	2.583
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate	37.78	161.06877	5.59	VNYJDSJLCWDYJK-UHFFFAOYSA-N	4223	379348			428827
Clomazone	9.82	239.07107	1.614	KIEDNEWSYUYDSN-UHFFFAOYSA-N	50	49469		C11095	54778
N-Phenylacetylglutamine	53.57	264.11087	3.756	JFLIEFSWGNOPJJ-JTQLQIEISA-N	541	83292	HMDB06344	C04148	92258
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid	53.57	312.23028	1.408
DL-Homocysteine	19.05	135.03559	2.712	FFFHZYDWPBMWHY-UHFFFAOYSA-N	410	757	HMDB00742	C05330	778
Panthenyl ethyl ether	55.56	233.16261	1.41
Acetophenone	50	120.0576	1.545	KWOLFJPFCHCOCG-UHFFFAOYSA-N	2744	7132	HMDB33910	C07113	7410
Gly-thr	36.36	176.07957	2.828
(2Z,4Z,6Z)-2,4,6-Nonatrienal	66	136.0888	1.463
2-(3-Hydroxy-1-propen-1-yl)phenol	21.15	150.0681	1.745
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine	58.49	169.11023	1.827
Hexanal	50	100.08903	1.5
Tomelukast	40.85	318.16819	1.907
(E,E)-2,4-Dodecadienal	56.64	180.15143	1.346
5-Deoxy-5-aminoshikimic acid	48.98	173.06869	2.326
3-Acetyl-2,5-dimethylfuran	58.06	138.06804	1.461	KBSVBCHYXYXDAG-UHFFFAOYSA-N	3313	55447	HMDB29563		61527
Ergine	39.74	267.1368	2.01
5-Methoxybenzimidazole	21.74	148.0638	1.975
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine	65.85	185.10516	1.55
C7-HSL	60.81	213.13636	1.875
3-[2-[(E)-[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-pyrrolidin-2-yl)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(3-ethyl-4-methyl-5-oxo-pyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid	30	594.34133	2.605
phenacemide	38.46	178.07411	2.849
1-Cyclohexenecarboxylic Acid	51.35	126.0681	1.751
2,6-Diamino-4-methyleneheptanedioic acid	46.59	202.09536	6.662
Indole	13.21	76.03153	2.552	SIKJAQJRHWYJAI-UHFFFAOYSA-N	444	776	HMDB00738	C00463	798
NP-004036	62.16	212.14122	1.798
NP-000919	70.16	214.12041	1.486
indol-2-one	11.11	131.03718	1.968
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	28.05	298.19325	1.412
(3S)-3-Isopropenyl-6-oxoheptanoic acid	49.35	184.11033	1.977
4-[(Z)-2-Aminovinyl]phenol	22.45	135.06846	2.844
6-Aminocaproic acid	52.17	131.09473	4.382	SLXKOJJOQWFEFD-UHFFFAOYSA-N	267	548	HMDB01901	C02378	564
(2E,4E,7E)-2,4,7-Decatrienoic acid	73.68	166.09938	1.453
5,5'-Dihydroxy-4,4',8',8'-tetramethyl-4,5-dihydro-2'H,3H-spiro[furan-2,6'-[7]oxabicyclo[3.2.1]oct[3]en]-2'-one	39.26	268.13077	1.81
Aminolevulinic acid	30	131.05833	2.636	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	250	134	HMDB01149	C00430	137
Xanthurenic acid	18.18	205.03752	5.315	FBZONXHGGPHHIY-UHFFFAOYSA-N	789	5497	HMDB00881	C02470	5699
lycopsamine	29.03	299.1732	1.454
Ketamine	37.86	237.09182	2.038	YQEZLKZALYSWHR-UHFFFAOYSA-N	1062	3689			3821
4-ACETAMIDOBUTYRIC ACID	42.86	145.0739	2.939	UZTFMUBKZQVKLK-UHFFFAOYSA-N	222	17180	HMDB03681	C02946	18189
6-Pentyl-2H-pyran-2-one	56.72	166.09934	1.804
2,5-Dimethyl-4-ethoxy-3(2H)-furanone	52.17	156.07862	1.453
NP-019811	33.33	107.03739	2.125
2,3,4,5-tetrahydrodipicolinic acid	47.06	171.05305	7.515
NP-002855	48.76	230.15175	1.837
2-Butyl-6-methoxyphenol	33.33	180.11494	1.836
2-Amino-3-methoxybenzoic acid	22.64	167.05814	2.398	SXOPCLUOUFQBJV-UHFFFAOYSA-N	1726	224233	HMDB60374	C05831	255720
NP-019360	68.75	154.06316	1.59
Pro-tyr	28.01	278.12608	2.893
NP-008952	65.38	210.12561	1.45
3-Hydroxy-2,4,5-pyridinetrimethanol	51.79	185.06863	5.16
lentiginosine	61.54	157.1104	5.598
4-oxododecanedioic acid	69.62	261.15742	1.816
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine	22.22	214.0953	7.156
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate	46.38	199.12067	1.794
(2S,3R)-3-[(2-Nitro-1H-imidazol-1-yl)methoxy]-1,2,4-butanetriol	21	247.08011	2.572
(3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)-3-buten-2-one	53.4	242.1517	1.638
homovanillin	31.43	166.06259	2.461
3543	49.02	270.18289	1.526
2-Aminonicotinic acid	22	138.04292	2.447	KPIVDNYJNOPGBE-UHFFFAOYSA-N	115	65762			72930
Harmalol	9.94	200.09492	1.488
o-sec-Butylphenol	26.27	150.10445	1.466	NGFPWHGISWUQOI-UHFFFAOYSA-N	617	6718		C14138	6984
n-propylbenzene	20.41	120.09406	1.471
(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide	25	198.07503	3.332	XERJKGMBORTKEO-VZUCSPMQSA-N	102	4516330		C18498	5364079
3721	53.13	124.08903	1.817
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione	36.54	244.06929	3.941
(7E)-7-Nonene-3,5-diyn-1-ol	20	134.07307	1.826
PEG n11	44.44	519.32502	2.138	PSVXZQVXSXSQRO-UHFFFAOYSA-N	3165	73316			81260
8-Hydroxy-5,6-octadienoic acid	57.58	156.07858	1.91
Volkenin	25.25	287.10024	1.945
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid	31.37	270.08491	3.061
1,1,6-Trimethyl-1,2-dihydronaphthalene	31.33	172.12524	1.362
Benznidazole	9.68	260.09068	2.944
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name)	31.11	293.14715	2.197
(±)13-HpODE	80.36	294.21948	1.379
Diaveridine	12.36	260.12586	1.828	LDBTVAXGKYIFHO-UHFFFAOYSA-N	3157	20162			21453
(S)-(+)-2-Aminobutyric Acid	62.5	103.06368	2.192	QWCKQJZIFLGMSD-VKHMYHEASA-N	1539	72524	HMDB00452	C02356	80283
Glycocyamine	32.65	117.05405	8.739	BPMFZUMJYQTVII-UHFFFAOYSA-N	434	743	HMDB00128	C00581	763
9-[(methylthio)nonyl]thiohydroximate	28.57	235.10535	3.077
(2Z)-2-Nonenoic acid	58.97	156.11505	1.458
3709	11.76	137.04765	2.98
Acetylcadaverine	47.5	144.12629	6.088
Valylvaline	30.17	216.14722	1.831
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one	49.3	182.09423	2.021
Mevalonolactone	66.67	130.06307	1.551	JYVXNLLUYHCIIH-UHFFFAOYSA-N	492	9999			10428
EJ4025000	18.18	158.14196	13.145	YGJHZCLPZAZIHH-UHFFFAOYSA-N	3403	12954		C19277	13542
Daminozide	20.69	160.08472	2.529	NOQGZXFMHARMLW-UHFFFAOYSA-N	2965	14593		C10996	15331
Thiorphan	39.13	253.07694	2.225
NP-021018	66.02	208.10988	1.859
Ginkgotoxin	22.39	183.08947	2.563
N,N-dimethylarginine	43.75	202.14286	2.816
5-Hydroxymethyl-2-furaldehyde	49.06	126.0317	8.499	NOEGNKMFWQHSLB-UHFFFAOYSA-N	630	207215	HMDB34355	C11101	237332
1,4-Dimethylimidazole	42.86	96.0692	3.005
3,4-Methyleneazelaic acid	60.61	212.10464	1.489
1,3-Diphenylacetone	16.39	210.10033	2.459	YFKBXYGUSOXJGS-UHFFFAOYSA-N	6557	21105887	HMDB32561		7593
3-propylcatechol	32.43	152.08369	1.827
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid	59.46	212.10478	1.81
dihydropyranone	42.86	98.0371	1.461
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide	46.88	229.17894	6.765
D-(+)-Glucose	47.62	197.08984	5.198	WQZGKKKJIJFFOK-GASJEMHNSA-N	6210	5589		C00293	5793
Deanol	36.36	89.08462	4.862
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion	21.43	155.0582	2.303
Dihydrothymine	31.82	128.0587	9.022	NBAKTGXDIBVZOO-UHFFFAOYSA-N	398	84456	HMDB00079	C00906	93556
5-Formyl-2-furoic acid	20.75	140.01091	1.729
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid	39.81	330.18327	1.468	MXPXAZNVQUWDFH-ODFWGIBRSA-N	7786				72550682
S-methyl D-thioglycerate	23.08	136.0195	4.394
5-(4-Hydroxyphenyl)pentanoic acid	32.8	194.09427	1.467
butyl acrylate	46.15	128.08427	1.762
Heliotrine	33.33	313.18862	1.615
L-Pyroglutamic acid	40.54	129.04264	4.372	ODHCTXKNWHHXJC-VKHMYHEASA-N	1831	7127	HMDB00267	C01879	7405
NP-006656	57.89	252.13598	1.444
Pogostone	46.67	224.10481	1.572
L-γ-Glutamyl-L-proline	64.52	244.10585	5.916
(1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one	64.47	280.16731	1.653
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate	35	198.13673	2.183
4129939	14.29	165.04624	1.81	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	2246	139840		C02989	158980
4-aminocatechol	28.89	125.04763	2.474
4,4'-Thiobis(butan-2-one)	13.04	174.07135	3.994
MFCD01318772	42.22	183.10072	2.978
Edoxudine	42.03	256.1055	2.964
Dehydronorketamine	38.33	221.06069	1.487	BXBPJMHHWPXBJL-UHFFFAOYSA-N	2999	142954			162835
Glucosamine	53.95	179.07932	5.37	MSWZFWKMSRAUBD-QZABAPFNSA-N	1790	390201	HMDB30091	C08349	441477
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol	38.24	307.12688	2.371
gln-lys	35.29	274.16375	2.595
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	21.43	292.20519	1.406
4-Aminoimidazole	25	83.04893	3.907
5-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-2-methylcyclohex-5-ene-1,2,4-triol	70.42	245.16248	1.479
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid	38.04	334.21489	1.41	JSXYBZIRJXMIMK-UHFFFAOYSA-N	7911	29814739			57509504
3-Hydroxypyridine	33.33	95.03739	2.014	GRFNBEZIAWKNCO-UHFFFAOYSA-N	3323	7683			7971
Methyl bisnorbiotinyl ketone	40.88	214.07739	2.306
Anthranilic acid	17.35	137.04771	5.183	RWZYAGGXGHYGMB-UHFFFAOYSA-N	113	222	HMDB01123	C00108	227
Desthiobiotin	73.02	214.13169	2.081	AUTOLBMXDDTRRT-UHFFFAOYSA-N	384	623	HMDB03581	C01909	643
N-Undecanoylglycine	56.25	243.18315	2.559
3-Acetyl-6-hydroxy-4a,5-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone	61.44	236.14116	1.447
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid	43.1	300.209	1.476
(-)-3-dehydroshikimic acid	46.67	172.03711	5.2
Ormetoprim	23.81	274.14134	1.764	KEEYRKYKLYARHO-UHFFFAOYSA-N	2481	21899			23418
12,13-Epoxytrichothec-9-ene-4,7-diol	38.14	266.15171	1.444
(E)-4-Oxo-2-hexenal	55.1	112.05271	1.473
ala-ile	66.99	202.13166	2.676
4-Vinylcatechol	53.13	136.0524	1.763
1-Hexadecanoylpyrrolidine	63.27	309.303	1.367
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid	64.64	310.21434	1.397
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid	54.84	200.10478	1.997
Tetramethylurea	23.08	116.09517	1.585
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	41.51	314.18823	1.415
(2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinic acid	31.82	187.04796	2.264
Trolox	42.86	250.12032	1.717	GLEVLJDDWXEYCO-UHFFFAOYSA-N	2532	37117			40634
Senkyunolide A	50	192.11498	1.509
Histamine	33.33	111.07998	11.53	NTYJJOPFIAHURM-UHFFFAOYSA-N	1350	753	HMDB00870	C00388	774
2,4-Nonadienal	41.75	138.10453	1.877
NP-012017	53.72	240.13614	1.576
3-Tropanol	40	141.11542	1.534
SULBACTAM PIVOXIL	16.28	347.10363	1.759
2-Isobutyl-4,6-dimethyl-1,3,5-dithiazinane	13.89	205.0947	2.031
Gabapentin	46.34	171.1258	2.593	UGJMXCAKCUNAIE-UHFFFAOYSA-N	725	3328	HMDB05015		3446
2,4-Diaminotoluene	10.98	122.0845	2.976	VOZKAJLKRJDJLL-UHFFFAOYSA-N	1850	6991	HMDB41799	C14401	7261
EPINEPHRINE 4-SULFATE	9.62	263.04602	1.953
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol	21.36	240.08584	2.292
Nicotinic acid	21.43	123.03195	3.403	PVNIIMVLHYAWGP-UHFFFAOYSA-N	519	913	HMDB01488	C00253	938
(2S)-2-Amino-8-hydroxyoctanoic acid	77.14	175.12068	2.942
2-Isobutyl-3-methylpyrazine	30	150.11573	2.355
DIACETIN MONOPROPANOATE	25.54	232.09447	1.802
L-gamma-Glutamyl-L-leucine	20	260.1371	5.454
1-octadecanoyl-2-(7Z,10Z,13Z,16Z)-docosatetraenoyl-sn-glycero-3-phosphoethanolamine	45.71	795.57497	1.942
NP-018817	63.7	268.16728	1.749
1640340	46.15	199.12078	2.033
3-[2-(Dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol	9.52	285.15725	1.733
Nitrosoguvacoline	33.33	170.06899	2.224
N-Propionylmethionine	33.33	205.0772	1.964
phe-lys	43.4	293.17381	7.138
4-Allyl-2-methoxy-1,3-benzenediol	31.93	180.07851	1.868
metharbital	26.11	198.10042	1.784	FWJKNZONDWOGMI-UHFFFAOYSA-N	4499	3957	HMDB14606		4099
Putrescine	40	88.10058	13.849	KIDHWZJUCRJVML-UHFFFAOYSA-N	3394	13837702	HMDB01414	C02896	1045
4-[(2-Isopropyl-5-methylcyclohexyl)oxy]-4-oxobutanoic acid	40.59	256.16732	1.775
Acamprosate	43.33	181.04087	5.573	AFCGFAGUEYAMAO-UHFFFAOYSA-N	986	64300	HMDB14797		71158
Homo-L-arginine	36.36	188.1274	4.408
Thymol	16.67	150.10447	1.826	MGSRCZKZVOBKFT-UHFFFAOYSA-N	3017	21105998	HMDB01878		6989
Levetiracetam	44.55	170.10539	2.029	HPHUVLMMVZITSG-LURJTMIESA-N	780	4447633			5284583
Irgafos 168	19.44	646.4515	1.302	JKIJEFPNVSHHEI-UHFFFAOYSA-N	575	82711			91601
PEG n12	54.55	261.16247	2.147	WRZXKWFJEFFURH-UHFFFAOYSA-N	3166	73305			81248
5-Methylcytidine	33.33	257.10107	4.217
NP-002322	50	329.25676	1.381
Anhalamine	13.79	209.10521	1.615
NP-005397	61.33	359.23008	1.433
PHENYLBUTYRIC ACID	33.33	164.08368	1.729	OBKXEAXTFZPCHS-UHFFFAOYSA-N	3074	4611	HMDB00543		4775
(2E,4Z)-N-Isobutyl-2,4-octadecadienamide	65.85	335.31908	1.361
L-Methionine sulfoxide	43.08	165.04596	9.524	QEFRNWWLZKMPFJ-YGVKFDHGSA-N	2246	139840		C02989	158980
Ferulic acid	28.25	194.05784	1.968	KSEBMYQBYZTDHS-HWKANZROSA-N	421	393368	HMDB00954	C01494	445858
NI3400000	10.34	110.04832	1.908
N-(3,4-Dihydroxyphenyl)glutamine	57.89	254.09003	7.454
Strigolactone ABC-rings	23.21	234.12642	1.765
MFCD00130070	50	171.16218	2.133
orciprenaline	27.27	211.12079	3.088	LMOINURANNBYCM-UHFFFAOYSA-N	7319	3944	HMDB14954	C07144	4086
NP-007138	59.52	350.20956	1.497
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate	38.18	159.09006	5.726
Ethinylestradiol	23.84	296.1776	1.622	BFPYWIDHMRZLRN-SLHNCBLASA-N	285	3170	HMDB01926	C07534	5991
Cyanohydroxy butene	54.55	97.05302	2.411
Zalcitabine	29.27	211.09549	2.549	WREGKURFCTUGRC-POYBYMJQSA-N	1942	22498	HMDB15078	C07207	24066
N-Acetyl-S-2-hydroxyethyl-L-cysteine	64	207.05655	7.651
N-Acetyl-L-leucine	72.56	173.105	2.468	WXNXCEHXYPACJF-ZETCQYMHSA-N	512	1918	HMDB11756	C02710	70912
Isoamylamine	33.33	87.1053	2.785	BMFVGAAISNGQNM-UHFFFAOYSA-N	6576	7606	HMDB31659	C02640	7894
L-Prolinamide	37.63	114.07963	5.622
N-acetyl-LL-2,6-diaminopimelic acid	52.38	232.10584	7.863
Anisole	16.67	108.05767	1.47
L-Isoleucine	57.89	131.09472	2.21	AGPKZVBTJJNPAG-WHFBIAKZSA-N	2244	6067	HMDB00172	C00407	6306
moroxydine	17.86	171.11192	4.388
(2Z,5E)-6-Hydroxy-4-oxo-2,5-hexadienoic acid	23.68	142.02672	5.194
4,8-Quinolinediol	17.91	161.0476	5.576
(6S)-2,6-Anhydro-6-[(1S)-2-isopropyl-5-methylcyclohexyl]-L-gulonic acid	16.39	316.18832	1.737
1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenecarboxylic acid	39.51	332.19919	1.515	FHQSDRHZGCMBKG-UHFFFAOYSA-N	7637	22370382			14806212
Glycylprolylhydroxyproline	45.65	285.13216	5.149
Iridomyrmecin	36	168.11496	1.841
11343172	32.5	215.15201	1.757
Orcinol	11.11	124.05258	1.525
Arbusculin A	43.66	250.15668	1.425
Tetranor-PGDM	45.54	310.14094	1.849	VNJBSPJILLFAIC-BZPMIXESSA-N	9769	28467789			44600448
Prolinamide	40.15	114.07964	6.636	VLJNHYLEOZPXFW-UHFFFAOYSA-N	3432	479142			550774
4-Hydroxy-6-methyl-2-pyrone	58.33	126.03182	1.421	NSYSSMYQPLSPOD-UHFFFAOYSA-N	1754	10229807		C02752	54675757
LU3453000	42.86	84.02159	8.511
2,4-Diamino-6-nitrotoluene	11.11	167.06934	2.377
Hexylbenzene	44.07	162.14073	1.348
2-Methylthiazolidine	30.77	103.04588	6.318
5-Hydroxy-2-furoic acid	15.15	128.01107	1.724
Heterodendrin	41.94	261.121	9.045
Pramiracetam	28.92	269.21009	2.263
VERNOLIC ACID, CIS-(-)-	40.94	296.23532	1.368
?-methyldopa-3-0-sulfate	23.17	291.04095	1.968
NP-019374	65.75	202.12272	1.785
3,4-Dihydroxy-7-methoxy-2,2,6-trimethyl-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one	25.45	305.12613	2.194
NP-013663	47.2	347.26682	1.638
beta-Pyracin	15.15	165.04247	2.238
(+/-)-Metanephrine	35.48	197.10514	2.193	JWJCTZKFYGDABJ-UHFFFAOYSA-N	413	19844	HMDB04063	C05588	21100
Pro-Hyp	48	228.11098	5.524
S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate	17.5	250.07739	3.812
6-Oxo-pipecolinic acid	54.84	143.05824	5.176
N3,N4-Dimethyl-L-arginine	48.84	202.1429	11.231
Ethyl methylphenylglycidate	41.73	206.09429	1.784
Tetralin	26.32	132.09388	1.814
Benzocaine	33.33	165.07867	4.579	BLFLLBZGZJTVJG-UHFFFAOYSA-N	1803	13854242	HMDB04992		2337
5-amino-2-(dimethylamino)benzoic acid	13.26	180.08978	1.812
Bis(2-ethylhexyl) phthalate	50	390.27704	1.366	BJQHLKABXJIVAM-UHFFFAOYSA-N	30	21106505			8343
Tiformin	34.88	144.10131	6.219
Cuminaldehyde	30.77	148.08882	1.83	WTWBUQJHJGUZCY-UHFFFAOYSA-N	359	21106431	HMDB02214	C06577	326
(+)-Aureothin	27.27	397.1494	2.802
HMBA	35.71	200.1523	1.85
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol	70.13	220.14624	1.772
N-Methylhexanamide	60	129.11543	2.264
N-Acetylserotonin	20.27	218.10555	1.828	MVAWJSIDNICKHF-UHFFFAOYSA-N	313	879	HMDB01238	C00978	903
Fexofenadine	25	501.28504	2.791	RWTNPBWLLIMQHL-UHFFFAOYSA-N	2112	3231	HMDB05030	C06999	3348
Phenylglyoxal	19.05	134.03641	2.455
PYRIDOXAMINE	31.43	168.0897	2.132	NHZMQXZHNVQTQA-UHFFFAOYSA-N	568	1023	HMDB01431	C00534	1052
5-Formyl-6-methyl-2,3-dihydro-1H-pyrrolizine	25	149.08354	1.493
Pipecolic acid	34.29	129.07908	6.154	HXEACLLIILLPRG-UHFFFAOYSA-N	548	826			849
Thymine	28.57	126.04329	1.95	RWQNBRDOKXIBIV-UHFFFAOYSA-N	677	1103	HMDB00262	C00178	1135
PEG n13	64.71	607.37713	2.179	AKWFJQNBHYVIPY-UHFFFAOYSA-N	3167	78633			87168
Rilmenidine	21.29	180.12609	2.644	CQXADFVORZEARL-UHFFFAOYSA-N	4975	61963		C11120	68712
Methyl O-sulfo-L-tyrosinate	24.37	275.04622	1.701
L-Glutamic acid	50	147.05315	10.167	WHUUTDBJXJRKMK-VKHMYHEASA-N	470	30572	HMDB00148	C00025	33032
NP-001346	20.59	297.08931	2.017
5-Hydroxykynurenamine	17.24	180.08969	2.516
1-Isothiocyanato-7-(methylthio)heptane	16	203.0794	2.509
{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}acetic acid	58.54	208.11	1.504
N2-Dimethylguanosine	26.67	311.12267	3.025
PPG n4	21.6	250.17789	1.562	QVHMSMOUDQXMRS-UHFFFAOYSA-N	5462	82386			91234
Biopterin	63.16	237.08609	5.2	LHQIJBMDNUYRAM-UHFFFAOYSA-N	268	2288	HMDB00468	C06313	2380
glu-pro	50	244.10584	6.62
5-guanidino-3-methyl-2-oxopentanoic acid	55.56	187.09556	7.865
4-Sulfanyldihydro-3(2H)-furanone	22.78	118.0091	6.202
gamma-Aminobutyric acid	38	103.06377	8.163	BTCSSZJGUNDROE-UHFFFAOYSA-N	796	116	HMDB00112	C00334	119
3-Mercaptopropane-1,2-diol	33.33	108.02477	2.413
anticapsin	28.89	199.08445	3.026
Adipic acid	43.48	146.0579	1.798	WNLRTRBMVRJNCN-UHFFFAOYSA-N	642	191	HMDB00448	C06104	196
Dibutyl phthalate	46.67	278.15189	1.352	DOIRQSBPFJWKBE-UHFFFAOYSA-N	32	13837319			3026
N-Acetyl-L-histidine	43.75	197.08025	9.075
DL-Histidine	33.33	155.06943	6.606
n-Amylbenzene	22.64	148.12529	1.373
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid	34.09	214.12009	1.767
morzid	16.67	233.0773	8.462
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one	58.33	252.17251	1.419
alpha-methylstyrene	36.36	118.07831	1.412
3-Acetyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-one	21.88	194.10543	1.788
N-Tridecanoylglycine	36.79	271.21416	1.344
4,6-Dimethyl-2(1H)-pyrimidinone	14.71	124.06378	1.94	WHEQVHAIRSPYDK-UHFFFAOYSA-N	6587	9136			9508
(2S)-2-Piperazinecarboxamide	42.47	129.09033	4.032
11-Nitro-1-undecene	26.23	199.15732	1.45
Uracil	26.67	112.02753	2.248	ISAKRJDGNUQOIC-UHFFFAOYSA-N	2531	1141	HMDB00300	C00106	1174
Bis(3,5,5-trimethylhexyl) phthalate	72.22	418.3084	1.306
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid	14.29	151.02677	1.911
2-Amino-9,10-epoxy-8-oxodecanoic acid	60	215.11559	1.687
DL-Glutamine	24.36	146.06913	2.905	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	2967	718		C00303	738
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one	40.27	222.12575	1.833
MFCD00191654	19.23	128.0475	1.807
Veronal	25	184.08459	2.303	FTOAOBMCPZCFFF-UHFFFAOYSA-N	8408	2206			2294
Pyrone	46.15	96.02143	8.518
zindotrine	20	217.1314	2.374
1872050	40	229.16769	2.817
pentobarbital	20	226.13156	6.063	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	7361	4575			4737
7-methylsulfinylheptyl isothiocyanate	12.5	219.07554	1.988
4-(METHYLNITROSAMINO)-1-(3-PYRIDYL-N-OXIDE)-1-BUTANOL	25	225.11105	2.791
2-oxo-10-methylthiodecanoic acid	56.25	232.11299	1.834
piperidinecarboxylic acid	36.92	129.07903	3.066
Imidazole-4-acetaldehyde	24.07	110.04828	1.764
meprobamate	33.33	218.12639	2.334	NPPQSCRMBWNHMW-UHFFFAOYSA-N	2296	3924	HMDB14515		4064
Cyclohexanone	18.6	98.07238	2.331
NP-016455	34.67	242.12602	2.211
D-Raffinose	38.46	521.19519	10.124	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	1505	388379		C00492	439242
5-[(5-Hydroxytetrahydro-2-furanyl)methyl]-1,3-benzenediol	29.47	210.08928	1.479
2-METHYL-L-METHIONINE	45.45	163.06656	2.524
N-Nitrosodiethylamine	12.5	102.07966	7.519	WBNQDOYYEUMPFS-UHFFFAOYSA-N	3401	5708		C14422	5921
S-3-oxodecanoyl cysteamine	33.52	245.1447	2.688
(2S,8R)-2-Amino-8-hydroxydecanoic acid	68.75	203.15211	4.366
N,N'-Diphenylguanidine	13.39	211.1109	2.004
NP-019722	57.14	187.08447	4.973
Heptadec-1,7,9-trien-11,13,15-triyne	33.78	222.1398	2.016
7,8-Dihydroxy-3,5,7-trimethyl-7,8-dihydro-6H-isochromen-6-one	16.67	222.08911	1.838
5-Hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one	50	248.1045	1.547
3,4,5-Trimethoxyphenyl acetate	25	226.08409	1.832
N-Acetylleucylleucine	53.85	286.18888	2.536
2595	58.54	192.15166	1.357
Citroflex A-4	41.38	402.22504	1.322	QZCLKYGREBVARF-UHFFFAOYSA-N	2663	6259	HMDB34159		6505
(2Z,4E)-2,4-Hexadienedial	36.84	110.03694	1.48
Basic Violet 1	50	170.09665	1.839	AMPCGOAFZFKBGH-UHFFFAOYSA-N	8310	144545			164877
(3-Phenyl-2-oxiranyl)methyl hydrogen sulfate	16.08	230.02478	1.739
3-Amino-2,7-dihydroxy-8-methyl-4H-chromen-4-one	17.5	207.05309	2.148
NP-014287	58.02	278.2234	1.394
N-Methylisopelletierine	45.45	155.13097	2.747
Oxindole	14.71	133.05287	5.931	JYGFTBXVXVMTGB-UHFFFAOYSA-N	616	284794		C12312	321710
(-)-Lupinine	44.68	169.14676	1.348
(+/-)-Coniine	34.62	127.13614	2.475	NDNUANOUGZGEPO-UHFFFAOYSA-N	1997	9591			9985
N~2~-Acetyl-L-ornithine	66.67	174.10056	6.301
N-Acetyl-L-cysteine	87.5	163.03024	5.489	PWKSKIMOESPYIA-BYPYZUCNSA-N	511	11540	HMDB01890		12035
1780537	55.32	216.1361	1.868
Phenylisocyanate	14.06	119.03734	5.11
Dolichotheline	46.51	195.13692	2.933
PEG n14	52.94	651.40346	2.205	ILLKMACMBHTSHP-UHFFFAOYSA-N	3168	571172			656926
loganate	54.55	376.13789	2.812
N-Nonanoylglycine	50	215.15209	1.936
CYCLO(-SER-TYR)	27.38	250.09502	3.706
1,2-Dihydro-1,2-phenanthrenediol	12.31	212.08385	1.426
Aprobarbital	35.21	210.1003	2.16	UORJNBVJVRLXMQ-UHFFFAOYSA-N	2900	6221	HMDB15441	C07826	6464
cis-4-Hydroxy-D-proline	53.33	131.05857	8.541	PMMYEEVYMWASQN-QWWZWVQMSA-N	347	802	HMDB60460	C03440	440014
1-Methyl-4-(1-methyl-2-propenyl)-benzene	35.71	174.14092	1.361
Benzylideneacetone	40	146.07323	1.368	BWHOZHOGCMHOBV-BQYQJAHWSA-N	1334	21106584	HMDB31617		637759
Cyclo(leucylprolyl)	37.5	210.1368	2.931	SZJNCZMRZAUNQT-UHFFFAOYSA-N	7656	92947	HMDB34276		102892
Cadaverine	28.57	102.11604	13.112
Pilocarpine	27.27	208.12093	4.233	QCHFTSOMWOSFHM-WPRPVWTQSA-N	2385	5699	HMDB15217	C07474	5910
6627	23.44	211.08446	1.971
Avenalumic acid	40.68	190.06276	1.469
N-Acetyl-D-quinovosamine	60.98	205.09522	2.997
Pt	15	104.06549	2.715
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide	19.72	280.14165	2.223
Gly-l-pro	33.33	172.08475	1.825
butalbital	34.78	224.11556	2.571	UZVHFVZFNXBMQJ-UHFFFAOYSA-N	2963	2387			2481
Sulfurol	14.29	143.04043	6.348	BKAWJIRCKVUVED-UHFFFAOYSA-N	2615	1104	HMDB32985	C04294	1136
Pro-Pro	32.35	212.11571	2.724
3-Methyl-4-phenyl-2-butanone	48.39	162.10457	1.912
N-Pentacosanoylglycine	47.37	439.40209	1.91
Valpromide	60	143.13091	2.442	OMOMUFTZPTXCHP-UHFFFAOYSA-N	2035	64264			71113
Leu-Leu	33.33	244.17815	2.278
2930	18	150.10436	2.188
Oxirane, 2-(6-heptenyl)-3-(2,4-pentadiynyl)-	66.67	202.1355	1.842
MFCD00272697	16.67	300.0782	2.896
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide	16.67	450.20753	4.206
GLY-MET	24.19	206.07239	2.265
METABOLITES_END
#END