#METABOLOMICS WORKBENCH bhoffmann18_20230626_900004 DATATRACK_ID:4119 STUDY_ID:ST002761 ANALYSIS_ID:AN004487 PROJECT_ID:PR001719
VERSION             	1
CREATED_ON             	June 26, 2023, 9:41 am
#PROJECT
PR:PROJECT_TITLE                 	SD Rat Metabolomics in Response to Salt
PR:PROJECT_TYPE                  	Untargeted Four-Mode Metabolomics
PR:PROJECT_SUMMARY               	This study analyzed the effects of a high salt (HS; 4.0% NaCl) diet upon the
PR:PROJECT_SUMMARY               	kidney, arterial plasma, and renal venous plasma metabolomic profiles of normal
PR:PROJECT_SUMMARY               	Sprague-Dawley rats.
PR:INSTITUTE                     	Medical College of Wisconsin
PR:DEPARTMENT                    	Physiology
PR:LABORATORY                    	Dr. Allen W. Cowley
PR:LAST_NAME                     	Cowley
PR:FIRST_NAME                    	Allen
PR:ADDRESS                       	8701 W. Watertown Plank Rd, Milwaukee, WI 53226
PR:EMAIL                         	cowley@mcw.edu
PR:PHONE                         	414-955-8277
PR:FUNDING_SOURCE                	NHLBI
PR:CONTRIBUTORS                  	Satoshi Shimada, Brian R. Hoffmann, Chun Yang, Theresa Kurth, Andrew S. Greene,
PR:CONTRIBUTORS                  	Mingyu Liang, Ranjan K. Dash, Allen W. Cowley Jr
#STUDY
ST:STUDY_TITLE                   	Metabolic responses of normal rat kidneys to a high salt intake (Urine)
ST:STUDY_TYPE                    	Time-course metabolomics experiment
ST:STUDY_SUMMARY                 	In this study, novel methods were developed which allowed continuous (24/7)
ST:STUDY_SUMMARY                 	measurement of arterial blood pressure and renal blood flow in freely moving
ST:STUDY_SUMMARY                 	rats and the intermittent collection of arterial and renal venous blood to
ST:STUDY_SUMMARY                 	estimate kidney metabolic fluxes of O2 and metabolites. Specifically, the study
ST:STUDY_SUMMARY                 	determined the effects of a high salt (HS; 4.0% NaCl) diet upon whole kidney O2
ST:STUDY_SUMMARY                 	consumption and arterial and renal venous plasma metabolomic profiles of normal
ST:STUDY_SUMMARY                 	Sprague-Dawley rats. A separate group of rats was studied to determine changes
ST:STUDY_SUMMARY                 	in the cortex and outer medulla tissue metabolomic profiles before and following
ST:STUDY_SUMMARY                 	the switch from a 0.4% to 4.0% NaCl diet.
ST:INSTITUTE                     	Medical College of Wisconsin
ST:DEPARTMENT                    	Physiology
ST:LABORATORY                    	Dr. Allen W. Cowley
ST:LAST_NAME                     	Cowley
ST:FIRST_NAME                    	Allen
ST:ADDRESS                       	8701 W. Watertown Plank Rd, Milwaukee, WI 53226
ST:EMAIL                         	cowley@mcw.edu
ST:PHONE                         	4149558277
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18pos_3_20220108145336	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3_20220108145336; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220110_Cowley3_Blank_C18pos_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_8_33-417-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_14_81-463-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_45-421-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_18_69-434-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_20_57-429-LS-U_C18pos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine__C18pos_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine__C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Blank_Cowley3_Urine_C18pos_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Blank_Cowley3_Urine_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211017_Cowley3_QC-UrinePool_C18pos_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20211017_Cowley3_QC-UrinePool_C18pos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220107_Cowley3_Blank_C18neg_3_20220109231151	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3_20220109231151; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220111_Cowley3_Blank_C18neg_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_5_63-429-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_12_51-421-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_14_39-417-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_15_87-463-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_17_75-434-HS14-U_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_4_90-463-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_6_42-417-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_7_78-434-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_16_66-429-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_18_54-421-HS21-U_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_2_84-463-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_3_72-434-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_9_36-417-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_10_60-429-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_11_48-421-HS7-U_C18neg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_1_81-463-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20211015_Cowley3_Urine_1_81-463-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_8_33-417-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20211015_Cowley3_Urine_8_33-417-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_13_57-429-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20211015_Cowley3_Urine_13_57-429-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_19_45-421-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20211015_Cowley3_Urine_19_45-421-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_20_69-434-LS-U_C18neg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20211015_Cowley3_Urine_20_69-434-LS-U_C18neg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_1_20211017173609; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Blank_Cowley3_Urine_C18neg_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Blank_Cowley3_Urine_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_1_20211017183821; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211015_Cowley3_QC-UrinePool_C18neg_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20211015_Cowley3_QC-UrinePool_C18neg_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_1_20220114102319	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220114102319; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_4	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_1_20220116052940	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220116052940; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_2_20220116155333	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2_20220116155333; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_3_20220117004515	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3_20220117004515; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220113_Cowley3_Blank_HILICpos_4_20220117093703	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4_20220117093703; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_1_75-434-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_2_39-417-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_6_87-463-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_16_51-421-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_19_63-429-HS14-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_3_66-429-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_9_54-421-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_11_42-417-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_14_90-463-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_17_78-434-HS21-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_5_72-434-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_7_48-421-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_10_60-429-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_3_36-417-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_20_84-463-HS7-U_HILICpos_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20211025_Cowley3_Urine_4_69-434-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20211025_Cowley3_Urine_8_81-463-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20211025_Cowley3_Urine_13_57-429-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20211025_Cowley3_Urine_15_33-417-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20211025_Cowley3_Urine_18_45-421-LS-U_HILICpos_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine__HILICpos_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine__HILICpos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_1	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_1_20211027075355; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Blank_Cowley3_Urine_HILICpos_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Blank_Cowley3_Urine_HILICpos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_1_20211027085605; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4	Treatment:Urine Pool | Source:Urine Pool | CF:Urine	Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20211025_Cowley3_QC-UrinePool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=Urine Pool, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_1	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_2	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_3	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220118_Cowley3_Blank_HILICneg_4	Treatment:n/a | Source:n/a | CF:Cortex	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_1	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_2	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_3	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20220119_Cowley3_Blank_HILICneg_4	Treatment:n/a | Source:n/a | CF:OM	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_20211102181055; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_3_51-421-HS14-U_HILICneg_rep_20211102184214; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_10_75-434-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_12_63-429-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_14_87-463-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep	Treatment:HS14 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_20_39-417-HS14-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_20211102201612; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_5_66-429-HS21-U_HILICneg_rep_20211102204731; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_6_90-463-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_8_54-421-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_13_78-434-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep	Treatment:HS21 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_4_42-417-HS21-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_20211102160537; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_1_60-426-HS7-U_HILICneg_rep_20211102163657; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_7_84-463-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_9_48-421-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_11_36-417-HS7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep	Treatment:HS7 | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_19_72-434-HS-7-U_HILICneg_rep; Sample Type=Sample; Sample Group=HS7, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_20211102170815; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20211101_Cowley3_Urine_2_69-434-LS-U_HILICneg_rep_20211102173934; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_20211102191334; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20211101_Cowley3_Urine_4_81-463-LS-U_HILICneg_rep_20211102194453; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20211101_Cowley3_Urine_15_45-421-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20211101_Cowley3_Urine_17_57-429-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep	Treatment:LS | Source:Urine | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20211101_Cowley3_Urine_18_33-417-LS-U_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Urine
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211102132927; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_1_20211104054406; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_2	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_3	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Blank_Cowley3_Urine_HILICneg_4	Treatment:n/a | Source:n/a | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Blank_Cowley3_Urine_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211102143139; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_1_20211104064619; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
SUBJECT_SAMPLE_FACTORS           	-	20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4	Treatment:n/a | Source:Urine Pool | CF:Urine	Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20211101_Cowley3_QC-UrinePool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, Urine Pool
#COLLECTION
CO:COLLECTION_SUMMARY            	Plasma was collected through an arterial and renal venous catheter throughout
CO:COLLECTION_SUMMARY            	the study (200 µL of arterial and renal venous blood were sampled at the day 7,
CO:COLLECTION_SUMMARY            	14, and 21). Overnight urine (18 hours) from the day before the blood draw was
CO:COLLECTION_SUMMARY            	collected on ice. The kidneys were collected either at 14 days of HS (HS14) or
CO:COLLECTION_SUMMARY            	21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected for
CO:COLLECTION_SUMMARY            	comparison. The collected kidneys (n=5 for each group for metabolomics) were
CO:COLLECTION_SUMMARY            	dissected to cortex and outer medulla and snap frozen with liquid nitrogen.
CO:COLLECTION_SUMMARY            	Plasma, urine and tissue were stored in -80°C until further analysis.
CO:SAMPLE_TYPE                   	Urine
CO:STORAGE_CONDITIONS            	-80?
#TREATMENT
TR:TREATMENT_SUMMARY             	Rats (n=7, 10-11 weeks of age) were performed renal blood flow (RBF) probe
TR:TREATMENT_SUMMARY             	implantation and femoral arterial catheterization5. Briefly, rats were
TR:TREATMENT_SUMMARY             	anesthetized with isoflurane and arterial catheter was inserted. Following an
TR:TREATMENT_SUMMARY             	abdominal incision, RBF probe was implanted on left renal artery and the cable
TR:TREATMENT_SUMMARY             	was exposed at nape of the neck via the subcutaneous route. In addition to the
TR:TREATMENT_SUMMARY             	RBF probe implantation, renal venous catheter was inserted through the femoral
TR:TREATMENT_SUMMARY             	vein and placed in the left renal vein and secured to the luminal wall with 10-0
TR:TREATMENT_SUMMARY             	nylon. RBF and BP via arterial line were measured by conscious freely moving
TR:TREATMENT_SUMMARY             	rats and recorded on average of every minute for 24 h/day. After 7-10 days of
TR:TREATMENT_SUMMARY             	recovery period, 200 µL of arterial and renal venous blood were sampled and
TR:TREATMENT_SUMMARY             	that blood was replaced from donor rats before and following 7, 14 and 21 days
TR:TREATMENT_SUMMARY             	after the switch in diet from 0.4% (LS) to 4.0% (HS) salt diet (Dyets Inc,
TR:TREATMENT_SUMMARY             	Bethlehem, PA). Overnight urine (18 hours) from the day before the blood draw
TR:TREATMENT_SUMMARY             	was collected on ice. The kidneys were collected either at 14 days of HS (HS14)
TR:TREATMENT_SUMMARY             	or 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected
TR:TREATMENT_SUMMARY             	for comparison. The collected kidneys (n=5 for each group for metabolomics and
TR:TREATMENT_SUMMARY             	mRNAseq analysis) were dissected to cortex and outer medulla and snap frozen
TR:TREATMENT_SUMMARY             	with liquid nitrogen. Plasma, urine and tissue were stored in -80°C until
TR:TREATMENT_SUMMARY             	further analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma/Urine Metabolite Extraction. Metabolites were extracted from 20 µL of
SP:SAMPLEPREP_SUMMARY            	plasma and 20 µL of urine from each SD rat in the study according to standard
SP:SAMPLEPREP_SUMMARY            	operating procedures in the Mass Spectrometry and Protein Chemistry Service at
SP:SAMPLEPREP_SUMMARY            	The Jackson Laboratory34. Metabolites were extracted using 500 µL of an ice
SP:SAMPLEPREP_SUMMARY            	cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) buffer; the sample was
SP:SAMPLEPREP_SUMMARY            	part of the water fraction. Caffeine, 1-napthylamine, and 9-anthracene
SP:SAMPLEPREP_SUMMARY            	carboxylic acid were all added at 0.5 ng/ µL in the extraction buffer as
SP:SAMPLEPREP_SUMMARY            	internal standards. Each sample was then vortexed for 30 seconds on the highest
SP:SAMPLEPREP_SUMMARY            	setting, subject to one minute of mixing with the Tissue Lyser II in pre-chilled
SP:SAMPLEPREP_SUMMARY            	cassettes, and then sonicated at 30 Hz for 5 minutes of 30 seconds on 30 seconds
SP:SAMPLEPREP_SUMMARY            	off in an ice water bath. Samples were then placed in the -20°C freezer
SP:SAMPLEPREP_SUMMARY            	overnight (16 hours) for extraction. Following the extraction, samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged at 21,000 x g at 4°C and supernatant from each metabolite extract
SP:SAMPLEPREP_SUMMARY            	was equally divided into five 2 mL microcentrifuge tubes. Each sample
SP:SAMPLEPREP_SUMMARY            	supernatant was divided into five equal volume aliquots, one for each of the
SP:SAMPLEPREP_SUMMARY            	four modes and the rest to create equal representation pools of all samples, one
SP:SAMPLEPREP_SUMMARY            	for each mode. Each aliquot was then dried down using a vacuum centrifuge for
SP:SAMPLEPREP_SUMMARY            	storage at -80°C until further use. Tissue Metabolite Extraction. Metabolites
SP:SAMPLEPREP_SUMMARY            	were extracted from 20 mg of kidney cortex and medulla from each SD rat in the
SP:SAMPLEPREP_SUMMARY            	study according to standard operating procedures in the Mass Spectrometry and
SP:SAMPLEPREP_SUMMARY            	Protein Chemistry Service at The Jackson Laboratory34 as described for the
SP:SAMPLEPREP_SUMMARY            	plasma and urine samples with slight modification. Metabolites were extracted
SP:SAMPLEPREP_SUMMARY            	using 1000 µL of an ice cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O)
SP:SAMPLEPREP_SUMMARY            	buffer containing internal standards as above per 20 mg of sample to ensure the
SP:SAMPLEPREP_SUMMARY            	extraction equivalents were normalized. Each sample had a 5 mm stainless steel
SP:SAMPLEPREP_SUMMARY            	bead added, then were pulverized in extraction buffer for two minutes
SP:SAMPLEPREP_SUMMARY            	usingTissue Lyser II. Samples were then placed in the -20°C freezer overnight
SP:SAMPLEPREP_SUMMARY            	(16 hours) for extraction and the supernatant was collected as with the
SP:SAMPLEPREP_SUMMARY            	urine/plasma samples. Each sample supernatant was divided into five equal volume
SP:SAMPLEPREP_SUMMARY            	aliquots, one for each of the four modes and the rest to create equal
SP:SAMPLEPREP_SUMMARY            	representation pools of all samples, one for each mode. Each aliquot was then
SP:SAMPLEPREP_SUMMARY            	dried down using a vacuum centrifuge for storage at -80°C until further use.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	This chromatography method was utilized for all C18 positive polarity runs in
CH:CHROMATOGRAPHY_SUMMARY        	this study.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Agilent InfinityLab Poroshell 120 EC-C18 (2.1 x 50 mm; 2.7-Micron)
CH:SOLVENT_A                     	100% water, 0.2% acetic acid
CH:SOLVENT_B                     	100% acetonitrile, 0.2% acetic acid
CH:FLOW_GRADIENT                 	0-1 minutes at 98% A1/2% B1, 1-13 minutes from 98% A1/2% B1 to 10% A1/90% B1,
CH:FLOW_GRADIENT                 	13-15 minutes at 10% A1/90% B1, 15-16 minutes from 10% A1/90% B1 to 98% A1/2%
CH:FLOW_GRADIENT                 	B1, and was re-equilibrated from 16-25 minutes at 98% A1/2% B1
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                   	C18 positive urine data: The tandem mass spectrometry RAW data files (consisting
MS:MS_COMMENTS                   	of MS1 and MS2 spectra collected) were analyzed using Thermo Compound Discoverer
MS:MS_COMMENTS                   	(v3.2.0.421). The MS1 and MS2 data was searched against the Thermo mzCloud
MS:MS_COMMENTS                   	database, ChemSpider database, Metabolika Pathways, and mzLogic predicted
MS:MS_COMMENTS                   	composition in the Compound Discoverer workflow.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Area
MS_METABOLITE_DATA_START
Samples	20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos	20211017_Cowley3_Urine_1_75-434-HS14-U_C18pos_rep	20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos	20211017_Cowley3_Urine_7_39-417-HS14-U_C18pos_rep	20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos	20211017_Cowley3_Urine_11_87-463-HS14-U_C18pos_rep	20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos	20211017_Cowley3_Urine_15_51-421-HS14-U_C18pos_rep	20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos	20211017_Cowley3_Urine_19_63-429-HS14-U_C18pos_rep	20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos	20211017_Cowley3_Urine_2_90-463-HS21-U_C18pos_rep	20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos	20211017_Cowley3_Urine_6_54-421-HS21-U_C18pos_rep	20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos	20211017_Cowley3_Urine_9_42-417-HS21-U_C18pos_rep	20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos	20211017_Cowley3_Urine_10_78-434-HS21-U_C18pos_rep	20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos	20211017_Cowley3_Urine_17_66-429-HS21-U_C18pos_rep	20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos	20211017_Cowley3_Urine_3_48-421-HS7-U_C18pos_rep	20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos	20211017_Cowley3_Urine_4_72-434-HS7-U_C18pos_rep	20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos	20211017_Cowley3_Urine_5_60-429-HS7-U_C18pos_rep	20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos	20211017_Cowley3_Urine_12_84-463-HS7-U_C18pos_rep	20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos	20211017_Cowley3_Urine_13_36-417-HS7-U_C18pos_rep	20211017_Cowley3_Urine_8_33-417-LS-U_C18pos	20211017_Cowley3_Urine_8_33-417-LS-U_C18pos_rep	20211017_Cowley3_Urine_14_81-463-LS-U_C18pos	20211017_Cowley3_Urine_14_81-463-LS-U_C18pos_rep	20211017_Cowley3_Urine_4_45-421-LS-U_C18pos	20211017_Cowley3_Urine_4_45-421-LS-U_C18pos_rep	20211017_Cowley3_Urine_18_69-434-LS-U_C18pos	20211017_Cowley3_Urine_18_69-434-LS-U_C18pos_rep	20211017_Cowley3_Urine_20_57-429-LS-U_C18pos	20211017_Cowley3_Urine_20_57-429-LS-U_C18pos_rep	20211017_Blank_Cowley3_Urine__C18pos_4	20211017_Blank_Cowley3_Urine_C18pos_1	20211017_Blank_Cowley3_Urine_C18pos_1_20211019124836	20211017_Blank_Cowley3_Urine_C18pos_2	20211017_Blank_Cowley3_Urine_C18pos_3	20211017_Cowley3_QC-UrinePool_C18pos_10uL_1	20211017_Cowley3_QC-UrinePool_C18pos_10uL_1_20211019135048	20211017_Cowley3_QC-UrinePool_C18pos_10uL_2	20211017_Cowley3_QC-UrinePool_C18pos_10uL_3	20211017_Cowley3_QC-UrinePool_C18pos_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	10772673374	12471286806	18506347155	16017574566	16813031190	16046898682	15619594631	15329438253	20630642075	18120429607	2169461526	13823267663	15027177735	15177388817	14838493647	13497913776	14294331367	14614157334	16517846157	15554523724	15622013991	13586570992	13445716960	12181690481	17870058800	18276690719	12641909767	12436665047	17476875564	15016504405	45459463144	44564185369	41971183736	41048027602	49620389209	47554035432	45661417803	42063799654	42733378360	42766436037	5220645.616	2855495.143	6867847.089	3873962.589	4522018.707	13010085093	13350407169	14394018221	13485314504	13771707169
Phenylacetylglycine	5363611250	5124124213	6748274659	6620692758	10162675079	9100286403	8579542193	8214373176	11157624535	10067372872	11755031517	10816744257	10601546616	9527490765	4194721051	3781988459	10891157831	10179874334	6267962810	5829614038	10980089330	9815142352	6401467034	5667798662	11540549551	11043410075	7995293449	7984377886	9017931151	7717820125	33370803625	31546777736	31466954113	29137194778	34242933729	32770022665	30825322893	28546386924	25141207630	24262850164	4060719.08	1872072.862	6384315.553	3895368.375	4382291.629	9089897308	9028527730	9291537940	9110399366	9401839818
L-(-)-Methionine	11808876784	11328573304	12232498183	11957808370	11261025146	10351890033	10118680099	9414647639	13001377502	13319856538	8443223530	8311773486	7948373426	8541815782	8839147402	8120107958	6814746688	6515909801	10163517006	9631380815	13365080102	12315733900	11048952616	9824151624	21146464962	20755557326	8247995165	8289069267	5849839876	5406711397	11096152047	6403246909	5653736051	5687237268	12917837614	11530874188	10365607705	9217725815	29874337237	29584827756	3924813.811	822842.4288	3819342.066	1739919.238	1353200.459	7394726120	7448391605	7487612608	7268546060	7385775108
Dipropylene glycol dimethyl ether	9629056209	8932733951	12138002044	11496182823	5838442892	5309475570	10750090239	9512333992	8531312292	7617965230	4624142403	4226696348	5646696100	4959971387	5610850840	5080816878	4044753404	3824452676	5688697692	5026101523	11772027143	10032859874	8430714117	7200055896	8861475087	8497316503	25723651211	27070768747	11919744436	9995796465	8575321137	7975290603	8054184271	7598678280	8749589369	8805960009	8455989116	7602944334	9664744581	8905640528	74138653.67	78908024.58	70430432.88	75271514.1	76215432.98	211502862.7	208358864.2	216701384.3	217676894.7	222553364.8
(2Z)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde	4443545869	4282788767	5414602992	5358482708	8104339516	7297504005	6885116778	6616139363	8742609108	8010588444	9241813662	8597471704	8288598333	69370976.66	3557248392	3226757985	8636773094	8071769384	5097525402	4790583612	8545611040	7808461115	5272832038	4739202717	9077009146	8731128804	6520546627	6509839463	7146191529	6235025907	25155738758	23777820868	23958573803	22202841023	25590125125	24607625325	23801448815	22241996870	19473752687	18952011335	3326193.146	1709329.708	128587.6477	1825685.362	2137693.658	7277200673	7249714657	7488851592	7350659614	7536338071
Hippuric acid	4414319739	4195935519	8757396316	8057860463	3922158772	3428728336	5305720889	4982850452	7171209752	6413264288	4052607089	3614378236	6626297722	6129834856	7532427973	6814943141	5632020152	5265840676	5725753398	5134673636	7665789168	6745848921	5329788318	4625659062	8473692054	8284790131	3458343690	3492223287	10277463252	9196838885	17078464408	16325411160	10245930753	10104044379	19518488825	18691304684	15858629608	14458056466	18426135357	17469058020	2552890.591	1216144.776	2914816.697	1286265.374	1748795.793	5255843858	5221863760	5330329364	5107441129	5398557828
D-Lactose monohydrate	12094608214	12341454918	15440245821	8814782435	12485037777	11859419869	12343102872	11979007839	11661336064	15474243826	11651852960	10429506608	11491685070	12243024617	13685606196	12620674643	9045365262	12086704958	8173475534	12344381862	15327375028	15460370298	13566173847	13140205522	18104284556	18270949562	9611050010	10054713355	8390104090	8079454466	8143314332	9187972414	8026340687	6711695891	9546494755	9399899122	9428228990	9262420252	6253866399	7366566260	31791369.77	5346000.372	34167798.84	14217793.23	17880892.17	8619974081	8061859406	7620941955	8537788232	8736070785
L-Phenylalanine	4820051023	4792489082	3962499834	3739847954	4565329062	4129714640	6075541619	5673251098	5902950283	3986656811	4430841835	3216014650	4687078461	4157857769	6014046286	5313593541	3261809766	3163859212	4611531128	4052146778	4821405424	3835433002	5301494926	4315293446	4705744920	4281952412	4038755805	3889326589	3080060974	2493022612	10736511591	10445072044	6788021572	6397475978	11359283227	12185262110	6903435148	6701075983	15706519622	15447852820	2574278.555	1354256.811	2198270.457	1540332.902	1767839.223	3429547905	3299995945	3436953346	3618633109	3680228890
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde	4799499643	4773335268	3943629764	3718984337	4547393281	4110312159	6034932669	5644720592	5892114519	3969365121	4419909440	3202690562	4659428345	4135400839	5986357922	5290049562	3246471424	3153942581	4586081112	4027691037	4794234408	3813514353	5273704621	4296495331	4686645566	4263603596	4021266954	3872905879	3064802558	2481481196	10738530009	10428436729	6785836853	6395716453	11336183533	12163172828	6902567149	6702966037	15646245749	15388581514	2056360.668	1228275.954	1946685.682	1237442.487	1304314.593	3422936594	3293816931	3429745549	3611637070	3672273432
1721512	83213404.34	103265921.3	51200078.28	40570349.89	14499672.52	21603661.22	44966506.27	59754629.65	37678943.99	42715959.19	14702220.11	13134624.05	37394228.39	32466055.71	46682759.93	36076630.12	61354824.49	35668406.35	36842990.82	38959772.14	155253092.2	144303069.9	63836682.9	59385731.46	102617383	69839672.24	13250922.26	10475181.12	54192325.2	36780818.42	317428268	248994000.5	94327290.74	94289010.58	13530598818	12961551177	146935907.8	152066544.6	561026612.2	429951013.1	5480714.917	6871954.47	9503068.275	7421871.241	7304433.647	911079085.5	915639917	970516078.9	922625656.5	958360253.7
7-Methylguanine	1711282297	1603498725	3188703287	2942474480	2051839805	1951095956	2087623421	1840940086	2446159152	2479342728	1696328333	1674407836	2139810484	2170861704	2697040219	2555449557	2195278763	2027442767	2245741297	2106610702	2447978301	2107729429	2058904008	1894165972	2841711566	2923234657	1519383963	1537790915	3061006039	2708220290	10821588920	9734250738	7623940372	7144319425	8594998992	8451125336	9598507198	8676758245	10161512941	9686720692	2212932.421	1318804.229	2769980.408	1776152.626	1779953.247	1552716910	1560161344	1602989541	1601748280	1590114536
Zalcitabine	2967496344	2791058624	3673378621	3430788865	2873520955	3472705287	3410577426	3402924183	4772129860	4169344100	4018310419	3672814501	3286416100	3184840366	3275869488	3157147425	3299279937	3434746363	3271317428	3288641466	4233712211	3645445094	3914932941	3482524506	4509808228	4558418845	2724920918	2557066091	3263034135	3071210175	9176508572	9481721630	7251913673	7445003280	8694560075	8490557493	9885014714	10214993735	9308721265	9725638361	5578914.586	1391390.157	5239626.96	1994947.587	2441652.777	3252235922	3206172039	3261288190	3080389407	3352042888
Kynurenic acid	1244259442	1105404377	2336439530	2238607331	1171170954	1030175626	1424544873	1344983776	2300517518	1968852745	1299563142	1192975212	1365920903	1226519862	2218752951	1998019217	1373697606	1298127451	1755101373	1603657848	2203984140	1837026823	1520374627	1334326015	2754624344	2597812959	959646651.4	936554808.3	2400628562	2006993543	8302578171	7955272423	4495946740	4291547590	7775463980	7180108474	7207818662	6450758218	10213394666	9680617721	190489.74	380729.9576	948830.4819	421627.1688	256655.6604	1454761608	1416171190	1456036648	1488028382	1524665856
6-Methylquinoline	4208227666	3830552218	4516297826	4264126229	3340755875	2872582196	3157257622	2938095277	3523527403	2933886110	3599598574	3284883692	3960877663	3652087618	3158401210	2734669965	2641934720	2442709327	4401839745	3960473541	3736742999	3264221755	2915995929	2399478303	5335132924	5141579620	8477772560	8513757050	2287036698	1900236267	7144866423	6480937472	6568945145	6186361268	8157292267	7893108809	6521114253	5986587389	7499721030	6725757031	4716403.574	3592572.765	6563320.028	7221256.728	4850158.122	8788124170	8644231190	9076630668	8943252140	9321534900
2'-Deoxycytidine	1092804624	1216113030	2964206270	2791133558	36140147.35	29052318.17	1615615573	1632089262	2211403707	1897449712	3075179983	2663614555	925016254.8	857862912.6	2083685094	2088085568	518153350.8	495020996.5	834332923.8	933789060	2516771220	2047327042	1549027629	1274022638	2518514138	2325486808	30247480.49	28735264.69	1949015082	1745681082	4665892407	4371562039	1152094632	1290402523	9356369666	9662847558	7020937776	6447101874	9544794716	8696201455	530112.2324	329921.1683	703755.3987	371754.5697	392749.7413	1163255360	1246661576	1460971994	1307004546	1278881133
N-(tert-Butoxycarbonyl)-L-leucine	157733544.2	141819487.9	672358082.3	633297281.4	364539202.7	303263626.1	252960039.2	239932554.1	393585206.7	308469867.6	712774956.3	614707544.7	209975345.1	191248570.2	441587448.3	378524517.1	541533567.3	501102341.1	290090330	249677896.3	285022231.9	264458859.6	286952302.5	241748674.9	285312782.5	300003109.7	249875676	245221426.4	1231231069	997049043.5	8934479450	8083517896	3398255729	3241886800	1367944164	1308613896	1004232516	1479134645	2755602187	2407428464	242094.4343	85705.61378	303571.6306	161040.3728	121126.1811	618123313.9	592934558.4	592943595.2	631114244.3	643292628.9
Pipecolic acid	1889958555	1886740016	2357252831	2245823830	2248937361	2009531091	2001735698	1887018055	2183669721	2134586478	2178750034	2278255023	1888396928	1962503600	2290322819	2063476788	2988267775	2963479260	1872757760	1822805212	2212394921	2025048097	2667527339	2553395322	2248475480	2437767484	1966714343	2062220968	2616825552	2352031499	6200559301	6448520568	6888005050	6757875045	5857346095	6446638442	8183834354	8650491994	5680877657	5992666399	4374347.951	2380981.157	4752648.734	2671719.72	3400599.202	2116294766	2158899853	2297651667	2263340863	2221128533
Cytosine	863659813	1040037215	1813155366	2330414182	32693295.75	28823669.18	1500114035	1442747005	1997952448	1780224488	2342612878	2068866892	923342234	733565080.9	1704315043	1805871086	796367792	627779761.7	919179850.7	898872080.7	316759368.5	1534130640	1298062671	1095608929	1905628334	1853166394	33079627.69	31716887.22	1864502285	1628060753	3800687962	3641822847	1193755326	1123545944	8262908807	7456595673	6428791424	5902405538	6986375676	7310512993	1925120.557	1276070.987	2591822.374	1493685.462	75027.14243	1387502592	1405988998	1433490329	1347901398	1399131933
DL-Tryptophan	3156920229	2837597698	2547203472	2382080534	2262755936	1979202148	3360121551	3285883187	3757304662	3120122013	1920240716	1708207149	2698775301	2494880790	3351238367	2968310351	2066026770	1901181346	2857831754	2642360066	2963556620	2666519359	3222425961	2779939663	4173221003	3993227438	2022206132	1813983305	930645250.6	772667050	3213060099	3141532695	2028645628	1953622006	4647028578	4362935055	2940622428	2774879765	8349679342	7613497569	919465.2115	477875.1204	890976.6168	527214.0656	546188.2186	1894155048	1893688596	1982173685	1906097495	1975406331
trans-3-Indoleacrylic acid	3121290316	2805021346	2527174353	2361478346	2248154854	1964592754	3290888666	3213192658	3708405225	3090011629	1894276603	1685771124	2660577010	2460600260	3312698302	2936215667	2049434458	1885551115	2828638515	2614492334	2913220358	2616305039	3171863164	2731306988	4127846223	3948416107	2003223882	1795410384	917955039.8	760323733.1	3141937318	3093007258	2020543042	1906579179	4565564031	4366993680	2935343007	2768396379	8349430675	7599090295	755778.7549	452585.8412	644387.9752	494182.7354	284898.569	1872991110	1871829233	1957621068	1884317052	1952423394
5-Methylcytosine	537185862.4	503115672.6	1055608520	1011119427	4949758.491	4981075.196	628468378	572639321.8	910657892	829324000.9	671739645.1	701333339.2	601442603.9	611884621.9	941486059.4	806981259.1	473871324.5	424451254.1	608344980.8	522080504.3	1010677713	886665210.1	663137426.6	556587576.9	936077032.2	905864621.5	43745026.18	44159826.62	945637772.5	806368362.3	2181723753	2346913231	1906433329	1872752623	5982996679	6752586641	3343859009	2986051023	1011099914	2863737121	1073950.898	2376773.246	496640.0076	2343796.617	2462151.139	584854030.6	588252997.9	583851990.2	591071284.3	577033452.8
Nicotinuric acid	1760085560	1644978380	2133882609	2003325854	1685990799	1455611037	2071580192	1892360182	2103993787	1861470035	1964012579	1768639880	2082263742	1885218210	1979706414	1754476487	2179103569	2072327505	2066439962	1837537888	1914078053	1641347878	1606291531	1360562405	1955428831	1922889990	1155873535	1164081617	2429406423	2054590354	5366442084	5043502458	4470793790	4046866951	6300453569	5979377749	6222412994	5649820574	7075471595	6643931797	1743066.806	941090.2991	874913.3128	1296803.465	1374926.231	1259523649	1239408268	1288803809	1299993480	1323626141
D-PANTOTHENIC ACID	1649732034	1511622837	2917333699	2865407217	1326914117	1207977674	2124832380	2041171926	2137559847	1849103612	1591039474	1546515089	2004979347	1779621076	2379034278	2082998040	2107371329	2067115460	1843650966	1571789741	2209498255	1935107202	1278462174	1088234868	1783039245	1733512919	1264340396	1262823820	2384999668	2063493716	3475919315	3122521328	2017928124	1884926827	3508680236	3619299486	5712123587	5463348928	7096354069	5483732348	1089626.881	465045.6541	1246387.466	618091.2196	689227.7686	1314008446	1287339002	1320156068	1302293655	1370164607
Xanthurenic acid	882374613.6	773198472.6	1821551414	1661740325	633644055.8	541473864.7	848344978.1	778953911.7	1597751505	1230423901	743862907	675947744.9	784641002.6	702621178.2	1743456476	1584898362	844125654.4	796351261.4	980140238.5	889930216.4	1361973535	1193657087	1189501492	1037556643	1898940162	1837451727	495552073.1	490316986.3	1601730510	1393225933	4624382650	4419753033	2407421786	2204406420	4348360479	4084377911	5506468215	5063032377	7208937479	6960134033	149182.582	178677.7262	206048.4549	136118.2907	154658.126	978709976	981795838.4	988633245.8	966089225.3	983338757.8
5-Aminovaleric acid	913675867.4	899121484.9	1077300238	656316563.2	738286338.9	593119248.1	1278410068	1070046872	1009261668	998044016.6	583222132.3	576608498	857488071.4	873014540.3	643166249	657056596.7	702305982.9	677572533.4	1011729968	980627348	1138594262	925531062.3	1161094107	1079883277	1123071412	1235973347	789403649.6	724129931	1053996401	729944823.7	5882329947	5606967335	4364052108	4137068224	4293902551	4320339518	2301751390	1968382741	3820222653	3858697087	4968896.612	2685802.291	8503103.209	2916306.358	2406396.417	1839971044	1822177503	1872134711	1719892453	1905111506
4193	886998865	874533643.3	1034331710	616579614.5	711164753.6	567763346	1245219326	1035801241	969303720.1	960007908.6	561988838.1	555078235.3	828702085	844014753.8	616167543.1	627432232.9	682298719.3	659757409.5	981529971.1	952083940.6	1098484893	890613508.4	1115806809	1044106425	1083996324	1194917590	765056490.3	699113843.8	999756594.4	677514370.5	5720351043	5457687598	4238947943	4006253642	4142412091	4163352917	2227918043	1892280055	3713776093	3748624205	3133196.803	1740690.565	7527351.986	2043518.481	1474652.892	1798033997	1780332027	1829706681	1678900940	1862548144
Isoprenaline	726450586.7	630482294	891006584.9	700374913.9	953786935.2	704883889.8	1099850973	798169911	786206759.7	658886345.1	988357334.7	781885230	736789822.8	1149576130	1172055262	427123619.1	569495526.9	594175013.9	1169071947	423025493.5	628925874.1	513045881.1	508589020.3	519654740.6	977429293.8	563524776.9	624620693.4	417500510.7	865095976	789022242.4	5414887164	2431501649	1999656330	1661987016	3559054352	4576847935	3343760913	2251070815	3041999833	4202611634	687176.7229	609712.8807	811224.745	586544.9054	706545.3752	409969388.5	564738737.4	696956603.5	569765659.7	385360975.8
Adenosine	136800563.4	125630886.3	198279832.9	191761143.7	65262910.09	56232252.52	201448937.3	198398527.9	238879054.1	176725908.6	144426097.7	114219492.8	315346951.3	265135672.1	170444143.8	152926091	149968182.2	147256045.5	205784888.3	179182961.4	292037381.1	250371083.7	113762752.7	91493422.74	182790750	178661347.6	87564893.48	88112153.72	244440817.1	203637476.2	2733276876	2678888751	3020957340	2631048261	1564323683	1568520504	5488543255	4658923121	1783858354	1616034577	1197811.19	563150.187	1216388.502	738837.4392	731006.6837	1421371225	1410580297	1504244980	1497080527	1515434698
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione	4708067308	4393705880	4358592848	4243808923	4553042246	4006764023	4032390792	3730415402	4006760276	3367497892	4590981604	3999143956	4681800420	4225293028	4014210740	3688025792	4394428896	4021680883	4576622979	4071142055	4150976286	3541645839	4454789140	3741856960	3968908270	3973869298	4014255258	3902280264	4496389545	3800425838	2312444142	2172947650	3535968710	3429764605	2390154621	2338898932	2740543330	2733867083	2315898889	2149524796	2440543.785	1283373.168	2119083.566	1912949.868	2094504.214	2347817301	2356389372	2458560283	2335566612	2435777759
5-methyldeoxycytidine	600954183.3	583983439.9	1301188802	1248859927	7884488.03	9324025.836	721829344.3	605690257.1	987516103.8	1031451641	825040758.8	904004517.3	653164039.9	653169682	1121189360	943425359.6	551523560.6	477554081.7	740357589.9	635402356.5	884118056.9	710743903.3	757690477.6	655668494.4	1161942335	1038991345	52586355.77	51077207.78	1108564399	918799374.7	2813581702	2902515278	2298447678	2312487724	4096574812	3272332524	4017326429	4332189212	3461619675	3560684443	605695.6497	268521.2906	587118.2308	261381.0583	286300.3366	520733566.4	522647908.9	530376910	534839243.8	526260760.4
Citric acid	928371589.6	868650962.9	1003329859	1010482857	417966421.6	385035317.1	1411489962	1414476323	2990521024	3270696245	840498235.4	1065821274	1027900976	1009025533	929431041.9	814667603.6	662743932.3	650462931	1726963153	1654475578	1768507052	1747063325	1190505055	1256820922	3729368555	4322717986	662921129.5	898520031.3	632800867.9	641168268	343158665.9	352375151.6	477576935.2	437405392.5	577402687.6	560283316.5	255058031.1	313315061.4	310551551	387713781.5	290938.6644	365863.3837	319158.6858	344858.1322	336524.2021	666228183.3	662874140.2	631348407.4	765630300.9	640327150.9
ornithinoalanine	677775564	349362909.8	747920888.8	684517366	560585566.3	367325660.4	403592982.3	357102044.7	401974004	515959385.1	568634147.3	502646970.4	357955030.3	310839779.1	622895843.4	563122376.5	635401292.9	449778148.3	437619564.8	363808521.1	515210804.2	613874496.2	498951008.4	367705450.3	977762967.3	632582328.9	444860272.4	469996380.4	642568868.9	831064174	3448003095	3320486435	2455705761	3747132385	1585884569	2451264026	1622678905	1776601885	1477498045	2015778835	498144.3781	781182.2237	660865.9151	1093389.851	639641.324	476654603.3	388883535.4	436385029.7	364594030.2	616051633.8
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid	652093268.4	318776733.7	675599600.7	612620205.6	496411218.4	331447313.7	318509315.5	271674513.5	329845005.2	466794183.3	475740087.6	419088899.8	318370365.9	269758425.6	565756514.2	470766876.1	579977007.7	418344657.6	354879394	276282478.6	411455890.4	551189071.7	435064792.3	303773550.7	846010014.7	468975111.3	395259993.5	431561410.1	557075488.3	741509939.2	3163682321	3065397076	2208372972	3587655518	294944270.1	2315773950	1446728553	1607303935	1392880238	1893580791	594498.6147	780562.911	282452.4928	672434.0073	319342.175	415629065.4	343437458.4	396629271.3	315359854.2	545473387.7
Acetylarginine	831164009.2	811435264	3119518.773	1041535599	860930701.7	758162795.4	1010730752	916138499	1187407604	1160320873	1039977870	1005588525	955051028.8	988646228.4	1076235413	3309382.091	870539826.1	856258078.7	874614154.9	809685510.7	1096571544	1019012814	930528699.5	795494534.4	1240263708	1206008406	786854245.3	823484437.3	1039567216	929293822.4	2353281654	2329054684	2426641.326	1679498195	2789907439	2810726939	2776843483	2600181182	3562604124	7787764.802	860367.9425	208845.3781	39255.52873	403394.1443	557889.7685	849117907.2	849108793.5	859241215.3	868010651.9	858930600.2
Valine	448611787.5	504026816.1	2126281080	2088268272	795761896.2	707997470.6	1192776206	1149783539	1133988370	1049032294	836873230.4	892813546	1171401632	986273163.1	2122525581	2066312501	808968259.7	829579488.6	1137293139	1032336419	1335948374	1141652170	576397213.9	475165937.3	960887039.5	937622255.6	397613898	510503567.9	2766111540	2577746855	1950052322	1615555580	695033495.2	708147437.8	1265738996	1223350074	858217194.5	810233415.6	1865582194	1542710984	15122819.9	2615010.054	17646927.06	5281872.371	4626970.06	3014084268	3044191572	3344819216	2798119380	3291047077
N,N-Diethylethanolamine	1712913309	1578836866	1410652359	1287859958	2507704063	2458300912	1553176335	1398961215	2303108722	2356539974	1710344988	1602115360	1780844555	1816393146	1315217599	1280344579	1421172707	1380413383	2018126008	1882399005	1207592420	1076380072	2281470522	1956651745	2557937809	2696789437	3305691570	3390663283	918705191.8	824260796.1	1028586609	962993654.7	3015649740	2762838177	1292324769	1189184951	3046410580	2927718981	2513573236	2505555171	2079346.168	977380.8134	2210434.537	1512815.898	1433805.609	1093177778	1128976538	1133497094	1055627485	1061652440
Pro-tyr	424191363.3	320742998.6	734810862.6	701033169.7	366121841.8	258804030.6	603694918.7	476348309.9	832944822.7	674169045.1	380479146.6	282408002	567283591.5	487682297.2	623196687.6	500921159.5	508632963.1	504040576.4	643053624	615050328.1	677085346.3	561272455.1	459704996.6	372023768	824358434.9	719018531.9	418240173.8	435054898.9	817514182.3	749951295.5	3008785709	3140024449	2081466378	1918115182	2815025656	2621477880	1632751189	1598629699	2757377726	2487135724	82565.00104	63209.24946	104032.5484	43153.76253	45684.34078	416172965.2	400250036.8	394502746.9	406785388.9	426265141.2
L-Isoleucine	1559081970	1266756264	1669828050	1562272169	951142518.3	672549395.1	1847369301	1678401756	1495004086	2314316406	1130136880	1429904345	858550713.2	1235623567	1261162337	1581794485	766539182.9	772735227	1710879402	1564243760	1600146448	1219433174	2037641290	2440815842	2831116752	2663451452	987995724.5	965010188.7	510690943.9	405859965	694309318.9	1308014919	969531155.9	835964746.5	3072174504	3215887606	3083489285	2854327661	2415018803	1953273268	1222783.142	562329.264	1246230.879	757842.6825	786761.7749	1122140072	1198233453	1373964331	911962157.8	1225428562
3-Methylcyclopentene	970467434.9	944611737.6	1565171229	1494753223	1284292529	1139841956	1473550755	1304559592	1781381288	1337423882	1121747215	806662257.7	1208143673	968714649.1	1298142135	979925388.2	772647391	838942471.3	1160264417	974469485.4	935521863.9	767803587.1	1299699004	1022876679	1657131172	1591806443	1562665079	1368917126	772189786.9	572562103.5	1185996261	1072667995	2510944396	3015149695	1696206652	1475110549	1319653130	2238183753	2655580140	2883979080	857875.6307	426537.4868	497437.2557	306635.4558	383964.7352	439523970.8	444594252.4	470852426.4	484404922.3	461617756.9
Cyclohexylamine	960633423.9	934385944.2	1549721294	1478450236	1271207189	1128222132	1455802942	1291310988	1761757301	1324781595	1110929282	797837788.2	1195028527	958514802.6	1285299576	968263475	764974907.9	831428412.7	1148529881	963664734.1	925871911.1	759843360.8	1285036323	1012047244	1639197063	1575734476	1546196677	1351196416	764856830	566774798.7	1175656183	1063532510	2487870998	3001925839	1684432937	1461333194	990719096.2	2218895520	2630211649	2861375708	713215.345	295499.1262	397927.3311	509568.2646	271620.4091	434813196	439940569.8	466233282.2	479614394.6	456849061.1
N6-Me-Adenosine	462271210	356904336.3	437299998.4	436161826.6	548445482.4	421274759.5	518368788.1	535400256.3	1020592363	786272535.8	460852478.1	474207136.2	286429436.5	606680835.3	409757338.7	465672794.3	545551714.4	549059835.5	351475152.3	390097543.3	542807789.6	495905527.3	598798032.1	499415400.9	927594989.8	942254093.6	297520491	39942915.59	394333831.9	452593576.8	2935852662	2873494956	1179302233	1214391068	1457742133	1390216676	1422253462	1259332352	1313900442	1252372203	366624.393	90648.61124	410697.7974	173478.3081	98175.00975	290429045	357267774	515781227.4	494984943.2	382604083.2
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol	461160806.5	466157256.7	858937892.8	893226690.7	720331655	610356687.2	535853474.4	474294791.6	715302810.4	555030430.1	679149893.6	653218512.5	607314145.3	522640735.3	789567667	727336505.8	806814377.9	586278131.2	531763132.8	513688061.6	743896366.4	599491453.7	589614724.1	479734607.2	772092388.1	767828941.8	489448756	537686680.3	874823335.8	752019852.8	2936817606	2962699848	2173289102	2284185422	2596992794	2625408062	2468245249	2340057558	2500089621	2325917387	541424.2985	894062.518	1845226.479	586927.6639	416548.4851	479437461.9	489973289.7	503394332.7	510180773.5	484911402.9
Cyanohydroxy butene	15406013.98	15470480.8	9552021.787	9026695.582	2645465.198	2676892.245	24970965.71	25135728.52	15386324.94	16431888.01	1787465.969	2024694.769	17109795.7	17972365.76	7624697.801	8163513.842	9778287.655	9562422.556	9785606.746	8992444.153	127384316.2	116318729.1	9420586.642	5438041.065	41482359.31	36315592.16	3357167.322	3004715.8	14577579.79	12720859.85	58600569.98	56949862.94	38216874.41	41718455.81	2927016352	2914945374	43636216.97	45812504.48	114265550.4	110075417.3	1577636.329	1684928.352	3196522.984	1674433.132	878082.2358	121684503	127352302.2	135567206.6	85716916.72	125451166.1
4-Pyridoxic acid	614969423.8	609284878.1	922445847.8	910577174	159537556.9	138581213.9	742351007	675251732.9	963848528.5	700541166.1	120909003.3	98938209.6	894765605.3	632664710.7	812797808	852274954.1	619998673.2	612289403	713344595	692027751.2	916030752.6	922771580.1	766762192.7	587852462.1	1000049786	1027678481	111378301.4	112505231.7	763075668.2	731716266.2	2169679223	2128961601	317547478	314697205.8	2481138600	2591798312	1951089124	1813328058	2787836776	2835174871	2600496.728	602389.1566	3505126.62	3374251.374	3343826.621	429983739.7	418515165	414969775.2	407636540.6	438580006
1-(beta-D-ribofuranosyl)thymine	841956282	816235527.3	1638744108	1449237016	985870684.3	929628542.5	1032878774	944005531.3	888458903.6	830778860.1	522035989.7	512049664.8	1057591081	1009872905	931739351.7	892215856.7	696541351.8	713170125.5	768693576	740766875	1332479187	1198194809	1266512669	1116021997	1054776890	1085966887	850256832	819587233.9	1217087917	1107551636	2047390234	2077025719	1847620580	1756624151	2570553688	2608342305	1748370787	1989143731	1299988572	1382805432	1334163.864	408362.2983	1276222.209	578201.5873	772888.988	812695046.7	823155858.1	898429644.6	789534158.7	876548063.8
1-(3-Hydroxypropyl)-2-azetidinecarboxylic acid	30316484.86	28190116.65	50112814.16	47512184.18	50457510.84	45008048.07	31407276.18	32135147.35	72148849.55	55505275.59	39231459.04	33128612.54	29699247.53	27013655.68	36391561.64	30539729.74	36111627.29	32792210.85	34671793.12	32202844.5	58364103.86	51787675.69	74828942.42	62316957.8	120801762.8	113024855.9	81397736.94	79568054.33	120831257.8	100049150.4	2446373575	2299764115	1363420502	1274154741	1065289575	1089575140	1207216829	1158269169	2662726447	2499935738	1201798.581	594379.7873	707899.2465	830022.9717	1196926.583	251534882.8	248555037.3	249695821.1	257021755.1	255191484.5
4-Amino-3-hydroxybenzoic acid	490265854.8	439452768.8	824683713.2	652832554.8	11889594.17	9695709.157	573330073.1	478078947.4	731177475.9	649674641.8	4138024.239	4070544.264	561915829.4	506875401.5	635860363.9	562615199.4	484390209.5	448408259	651721891.9	599478860.1	645329305.6	559435696.3	433311730.3	423872749.9	742484848.5	793598208.6	6149341.371	5750308.388	976192675.8	829287308.9	1434393199	1359287947	24587001.4	17031345.57	2604942548	2278914829	1313958058	1278021532	1532811673	1424339744	1070492.537	174066.7623	558348.4698	999121.6491	921448.0833	350218134.1	358913452.1	383867240	388649561.2	364580658.4
2-Hydroxyethylclavam	404243108.6	362780409	538331404.4	523956849.4	42334115.99	40785835.96	479269333	442748496.6	686903658.4	534396037.4	52473110.35	39394212.34	425797067.6	356869442.3	511250833.5	438944951.1	541552924.3	510451783.4	386358430.2	323593216	640171790.8	552462236.8	439482658.7	363202804.3	656931384.5	637066897.7	36959550.93	34252319.12	522702701.9	433197357	1525023066	1354293211	93236713.87	85082079.58	2059104238	2220381410	2289035953	2069897218	2504751798	2133357394	2280075.079	975062.4683	2851283.959	1418567.159	1483977.626	302695707.8	298226304.6	314443755.8	325705121.5	324282148.8
glu-leu	288672100.6	253521244	111858441.4	115850374.8	80053320.85	69645003.52	310521373.6	302631958	281355392.9	214698687	211847708.3	179279226.4	245233097.4	219556617	294021963.7	242666464.2	112325971.8	116099794.4	281321529.1	243135427.3	232713326.6	201938299.4	334272668.8	273488005.1	424849681.3	414367877	125319380.6	127321290	104619660.5	83891227.29	603560361.1	636545740.6	1069686565	1012891181	777285523.9	892784244.5	390444326.6	556145497.9	2734467682	2187722783	181872.5299	81151.45907	312971.6772	144300.6912	142227.3379	221042955.3	217749428.3	229765815.6	221949555.8	234962203.6
N-Acetyl-L-leucine	647803357.3	627356449.8	428697870.4	441584017.1	532671032.5	451392575.3	390514368.4	358185381.8	801428855.7	693539797	454086243.6	422752408.2	383749188.6	349078221.8	391628035.4	351159690.4	588585320.2	545699456.1	722465004.2	659620316.9	466095147.5	399206297.6	677403626.5	582470102.3	775977928	760124290.7	338980641.6	339725053.3	461273145.6	399363341	862533764.5	795761999.4	727458979.8	705945502.4	1067537127	1063603868	2346030152	2089881108	2615519464	2413761817	573569.5169	447388.4815	1008786.334	541261.5751	561992.0649	328738877	326027479.9	353072084.5	343553039.3	355938726.9
val-asn	506585094.2	528785852.7	540777079.6	470806594.8	396393708.4	786388208	349893892.9	345133215.3	356205391.5	590895841.9	1809661557	2304921802	224549107.7	187420567.4	297902243.7	706001368.4	136894685.2	1014575002	300663780	405867893.6	554374847.8	560281036.6	866425198.5	763791936.5	496485532.3	551966894.5	72144600.47	476489370	465548878.3	627792212.1	2424493100	2295341865	1869325429	1690179309	1448606041	1648757179	1950656275	1851685155	1493219275	1435656308	505469.6926	626309.3482	647443.1976	763268.4653	682675.7597	416310884.3	5388009.05	391964768.8	225938283.1	410604004.1
5-Nitrilonorvaline	770128085.6	725731721.8	407331983.7	404076826.1	613723495.3	576224047.6	728155179.6	673208398.9	630783565.4	890967129.4	397946571.4	23546820.96	513045741.3	728383014.4	441345923.6	423520469.7	468417910.8	447281012.6	779146547.1	747120441.9	643685433.1	627309822	4360916.607	4322874.976	638567374	802016512	723645903.6	729870057	506469939.3	445156433.5	1296846746	1295729706	1165855102	1175698425	1995028000	2411393954	1648680465	1537576354	1539439763	1945789619	1380249.557	508598.1573	1675018.542	1018589.919	1191576.676	572495116.3	570599493.4	580626255.7	557643183.6	584303401.9
4-Guanidinobutyric acid	796939681.1	748563728.8	409386861.2	408854152.5	620671006.4	584849066.8	735849084.9	679900187.7	619422242.3	896832063.7	397932579.9	379339235.6	515984076.2	739785777.4	444516213.4	421694493.8	466428433.2	444881372.3	785337712.8	745537445.5	652129098.1	635397461.4	2746522.046	1587496.7	640265187.5	806130802.1	734002978.2	739633205.4	516952991.3	445256096.2	1309545941	1334715596	1180071270	1206473472	1985504128	2372525576	1693808582	1567054777	1515222075	1948936929	1277204.839	943163.3754	1333858.176	962722.7674	1055766.099	575869317.9	572529674.5	578938801.8	561803966.4	585412048.9
Aminohippuric acid	669459179	534062446	1315265730	1243596054	783707290.1	694540141.4	732370477	774107278.5	1132082666	916366441.9	746269379.6	549483010.1	788180428.5	627613057	931060671.4	812615207.9	698377986.9	757447099.4	901972308.4	800032017.3	890015234.8	734578585.2	693380322.9	528819546	968938345.7	922082894.2	656227429.9	568783241.5	1370404017	1037185525	2067841918	1941597157	2410377740	2158857144	2397391345	2412772994	1465600539	1313414221	1780453092	1652419724	179420.3492	89810.04596	323756.0696	715851.9879	86796.98655	618980696.1	616034702.8	576397882.3	609785909	585575739.3
WKK	337976825.1	289979135.7	541840390	404188959.5	346026447.5	255742619.3	1255737.131	10495020.81	3468016.686	1422645.833	1015691.376	2186263.751	309724078.1	345401748.7	330813763.9	341087891	409519580.4	343078192.8	449265025.5	336453119.7	562300379.4	3586879.942	7314978.228	6363857.657	2591469.731	3243663.686	1241166.25	1015484.153	461411474.6	404099475.6	1124727724	1292553448	979181980.4	1128014855	1667326849	1733168553	2796813005	2664921165	1630414558	1879054072	290198.963	140672.5516	390418.4937	132195.9525	198678.5832	266054048.1	2949802.023	247824036.5	266929748.5	3177839.763
N-Acetylnorvaline	191849321.5	158850293.1	409638323.7	324062757.2	227366583.2	173618465.2	367564098.8	349269597.3	399028269.3	344674165.9	129277643.7	113279994.5	347487397.3	316946271.2	300502839.6	258435368.2	176206026	191107603	253985719.3	232473463.4	574042435	450282514.4	248367195	215017663.4	378637870.6	376673990.7	160357399.1	170919692.1	511713020.3	386910306.8	1500046529	1424240526	693472468.8	654314123.9	2304627171	2107782917	962687412.8	837781240.4	1230184575	1141356389	775749.0223	671410.8641	1945563.26	733851.3501	1008560.069	249600024.7	248702368	249038213.4	251105916.7	250685416.4
2271703	269618173.5	170944519.4	510742495.4	475367156.6	294615822	315013509.4	324291591.9	288570727.5	341298548	306016986.4	209577791.1	232419652.1	306081789	359153858.3	288492713.3	263900838.6	178925951.7	222624266.4	285507201.9	326461757.6	501324920.2	346517158.8	295246226.5	194459059.1	328973509.1	347692121.2	198308879.5	256360077.7	396339191.6	430907555.5	919835557.4	797230553.8	942891444	737162565.9	2439659761	2416206514	1088529091	1204608689	1873129761	1788639965	292969.355	210941.9778	489904.8882	274916.8382	260193.5223	266498715.2	236926836	245972391.5	285235184.9	297071387.3
Leucylproline	526034074.8	352052388.7	590927030	670772280.8	289727910.5	288703258.3	787245754.7	802975147.2	825884510	698188783.1	488210284.9	282305582.1	756493004.8	714829629.3	548338478	482179799.9	566158488.7	518444657.9	758504440.3	692224340.6	782227940.5	699035330.6	810731732.5	714228115.7	1111852530	1356756315	410462424.1	408928637.3	573920484	482548903.3	1589154395	1527954716	1142152136	1284106695	1829569698	1656797638	1343379580	1186517273	2240004661	1924499865	107056.5741	64148.18186	196947.07	79543.01111	73179.69927	351072984.8	356796939.3	362141460.4	354644711.2	350536695.8
a-Lactose	1100442546	1224734693	887989846	860508124.5	1398222489	1270176506	901820868	1137516692	1073574511	1300027743	1116476711	957480504.2	851633540.9	983489431.2	998246828.9	1006998088	792564126.8	880935437.2	1018515787	1057404147	1055852567	1238964917	1267716323	1182014605	1166149636	1261295254	1227041701	1147838374	585994227.6	612258562.9	1223418666	1202987705	365527999	1748922682	1464362804	1318392313	2381906781	1903183244	658550901.2	691729210.2	13258854.78	1110783.628	16861995.8	4141594.028	5828450.871	1510077035	1254664452	1182858535	1305351706	1696673273
1774244	108267463.2	102872249.7	287057063.7	255710642.1	233178685.8	207385590.2	122346365	103809584.9	191325131.2	141992600.6	347799110	316849701.2	145069320.2	149566669.5	174035533.7	147915554.5	242240767.8	199177607.6	74438770.72	74190283.23	166675710.2	130163151	139300052.9	128245594.9	152956247.9	146044766	230148754.1	218452033.3	278815797.4	241933646.9	2166744021	967955571.9	1217071635	1317793681	857773341.2	898377684.9	615771275.6	493534134.8	640120532.2	638449846.7	114093.4916	220526.3083	161336.4949	175398.7512	123066.3083	226430304.7	228385191.6	233631219.3	216189885.6	228732590
N-Acetylvaline	308714184.6	260789201.8	521449502	519019551.9	316705635.2	293791859.1	504573013.2	485708615.4	618575160	536481911.6	195909567.9	168906524.3	487011738.3	427787723.3	359257803.7	319633431	338898862.1	313674308.6	479003031.4	429629438.6	589305874.6	517663030.9	451165791.8	373762730.8	641037072.1	649971244.6	281618528.1	283249289.9	615227051.6	531929285.7	1490699991	1382872445	1356651234	1249360913	2145216631	2057569075	1247243872	1124764365	1027953002	987091931.4	996984.8986	630582.9187	1719758.529	545277.9493	437670.4603	328770125.3	317341416.2	320511484.7	315776733.3	343282178.4
N-acetyl-N-hydroxy-L-ornithine	505433719.2	531011599.5	304780572.6	275716154.3	469156494.4	195264486.1	380075072	370423468.1	408339200.6	652015750.4	1566957183	2052507142	101113197.2	113579989.1	247602258.3	783600300	1355394060	178640899.6	80764516.81	478175918.8	33198418.13	46435415.85	798059264.5	702768512.5	28551378.37	38583820.91	308128266.4	490078783.2	321270116.4	420623258.8	511594681.9	277929098.5	75010011.19	465026562.8	389875135.3	375878321.9	88668453.3	1806730718	415627532	1453507430	458481.8087	681336.7414	956898.3559	403523.4373	576504.979	18860002.6	401350897.4	396558723.3	447393089.1	433814011
L-Tyrosine	708918659.7	946805229.5	665578695.4	613957450.8	989058842.6	977770295.2	906438972.6	1459986531	829637510.4	825589742.6	837745603.8	813144023.5	676035569.5	769542476.7	783544032.2	775709941.2	663975980.9	453943368.4	734116026	733930100.1	1400835812	1467567267	1250710943	1126322581	885333702.2	1088410402	938734412.2	1056231220	564487230.2	565861688.9	835108551.4	2031255084	1484143266	1692375757	1683295886	1743336231	1032441000	897012120.8	707544489.8	1069438909	1629955.756	1148949.967	1645352.09	1156947.945	1584762.149	1086103579	1331121597	1614321001	1102560773	1129078575
(E)-p-coumaric acid	717362502.1	942361480.9	658434392.9	603082612.2	979144839	969642035.6	890830669	1449567999	820833842.6	818731830.7	835391921	808632690.7	673883675.1	756989234.8	770021032	770304272.7	659857328.2	449230140.5	722215192.3	724639451.8	1388283375	1460352303	1248518517	1125906010	877984741	1077524626	932697649.9	1051864644	550143209.5	557482907.5	813879094.8	2023937928	1468523600	1674067828	1648194785	1745174959	1037695417	887231337.8	699552782.6	1065832516	1426708.723	1854881.31	1355413.723	1877251.195	1576617.85	1087419511	1331653117	1617934512	1121258685	1136215925
pro-phe	371658732.4	485669329.6	1055221587	594347720.1	548634285.3	343579928.3	905745833.3	511229059.3	462456100.8	389433027.1	462306073.4	565550590.4	586890042	785236789.8	720290469.4	593299686.5	448290392.5	600040887.9	410120641.3	359453792.4	555965653.8	487382958.6	767771957	633200768.8	578520392.7	553505479.6	348629217.4	340660379.9	653662935.8	538809361	1754523810	1471713760	1263465245	1332382494	1849020945	1558858602	1738469308	1551996928	2126985011	2149457754	320151.0585	188329.4505	374677.0065	240680.3418	60378.02291	397976527.3	350124740.8	504610707.4	523124719.4	569828257.4
Serotonin	64853026.4	60221755.33	103800898.4	101655053.5	63825740.86	55915450.87	71193988.14	62657759.96	120606116.8	84765426.63	63094834.68	44445575.69	49525718.02	42604224.6	71024734.03	60010372.88	80671980.16	79839934.58	61558338.33	75522833.92	66216079.91	50464606.64	75838103.83	60721364.36	100501394.7	87877904.58	46567774.42	44691069.04	92015314.55	77934585.71	1947078771	181877754.4	178249540.4	1059410030	218246088.8	204565412	176245435.6	154387088.7	165438708.9	155648616	1418871.239	1014193.827	2874797.103	534419.6306	1148959.655	49943362.33	47984237.96	47493214.23	51032108.09	51317287.07
5-Hydroxypyrazinecarboxamide	432179751.5	390829720.2	589162356.8	571777073.7	403746714	375488944.5	579571391.5	553629420.8	659493256.8	524568248.3	375802304	331430437.8	555736415.7	513348423.1	569743932.7	497636194.6	439907954.4	432988964.4	665418396.5	609739376.6	544694742	489337389.3	485985740.6	416982846.7	654944187.8	633681686.4	314312369.9	312753458.4	613373265.2	508845242.3	1301777823	1225460730	1027532908	1043684031	1299783194	1283989655	1160492482	1123508605	1906380216	1757473760	165378.1522	165369.676	480508.6666	267811.7263	145405.3287	342058124	340365184.8	353583868.5	344153089.2	356112944.7
9-Oxononanoic acid	169350443.4	154916482.9	474453314.5	438348757.6	413286107.6	366637491.6	309185710.1	290906313.8	274364306.6	240292300	123082698.2	111457430.8	414684827.7	339079210.7	294235209.8	258643825.8	100501488.4	96116737.84	250146646.9	234691275.1	433256451.9	371903778.5	287166577.2	251844929.7	451900684.6	443195778.6	100588698.3	102987801.6	319032725.2	271868343.2	457957185.4	433293755.9	778177481.9	722100943.6	1826526235	1829189444	330134703.1	283196266.9	603667611.8	567706243.3	3107126.48	3704227.226	2435457.941	3365164.737	3151156.234	62011157.84	60248721.73	64000110.92	64266987.9	67332874.29
histidinol	161229379	150871801.3	326749601.1	129736406.4	227590113.1	200524272.6	65860857.66	94377237.6	112634502	68387417.35	498867731.3	446902172.5	168645995.4	83757505.43	189313384.7	112093116.2	258366103.7	209487231.8	63156174.33	40986307.29	233659615	178423896.2	188471018.7	136125605.2	113434322.3	110525449.8	220881584.5	208730599.6	263620067	227828488.8	2025056477	1065444169	1129844574	1213560479	390724460	495752668.5	285012142.3	239564886.7	291552889.9	203202317.7	668722.9595	918415.604	1233763.675	1091286.356	494629.3944	159172645	179124787.6	200442837.2	217688664.5	200002459.6
Diethylene glycol	425976071.8	396396208.5	579964034.8	555220570.1	313693370.7	288548009.9	611206473.2	551410474.8	524226058.7	480826304.7	185737659.2	170821072.4	239969574.8	225004112.1	266009748.6	239207943.1	192714863.7	184366535	303821775.2	283229270.6	506343555.8	437558255.4	381092066.5	335905210.4	389421498.4	367842778.3	1707633630	1756027690	657192119.5	559090881.2	454275339.9	417445785	495516786.4	454434674.9	539943074.4	539666262.2	561091882.8	507310959.1	589321012.1	561817719.6	7734389.337	6223057.662	7812632.775	6135631.08	7170152.853	10465269.74	10820334.82	11059485.1	12806067.2	9928302.819
AL9450000	345233153.1	408696796.9	1808617635	1317040494	55361098.43	101561042.8	148547176	170486798.9	153487152	324649246.7	155303712.4	1767889509	1371166977	191616311	1317333658	303603397.1	257944525.4	202630616.9	102835047.7	52957602.78	734720191.6	284053502.2	164575649.5	262617169.3	407786546.2	1328634537	298081452.5	360572470.7	130414889.4	94227095.18	1219647078	186675282.9	91822910.88	318975042.2	1142855224	1127754013	127457680.9	178294349.2	300698357.8	1030174160	149739299	302306070.6	258337282.9	131491893.2	409994466.3	2001395255	101506777.5	112628241.1	1324790545	170968028.7
Inosine	418523457.2	238493558.6	701427517.3	497497988	3903907.027	3553472.071	490486838.5	457189024.4	858944905.5	633403794.5	597378656.1	490858743.8	643676754.1	308729473.2	374250520.1	330176375.7	319363986.1	199653528.8	613880692	570680262.1	517976508.1	418885555	427892338.5	385469668.7	716498488.4	656632065.4	9669618.059	9258076.243	708977798.6	414840972	1569037103	1472029191	928404335.3	550109598.9	822248212.2	955002417.5	981183003.3	848628291.5	1016827485	996530672.7	594554.9798	450327.1347	526843.2285	592628.9419	490874.558	1512545827	1488615684	1447333830	1519008165	1495804294
QV1MVO1R	208273967.6	194924006.2	275269679.1	265972759.3	457541667.6	431717457.7	349108836.1	339635976.4	346481699.3	282035197.7	578298092.6	490276291.3	328990582.8	308928008	228067296.2	204466836	391615766.9	380207836.8	211247792.4	196486180.7	453404033	419929690.6	203906886.3	176508382.2	238495938.8	240669379.2	392628680.9	393496111.5	357366374.9	301043898.2	1330699167	1286571125	1393900224	1334369695	1595200431	1583888344	600597579.6	580526103.8	814480481.1	759632009.7	261896.4743	184542.9504	321193.9463	166179.4824	171673.8465	330633960.9	323162802.4	329009791.2	327625987.9	343483694.7
epsilon-Caprolactone	52772316.44	52038460.64	69535304.07	68734716.26	36947823.31	33330242.21	48963775.47	48351170.26	64645773.63	60155750.92	30402676.6	28447101.85	43164549.04	35256406.88	49895321.57	34748083.61	60447328.12	54847207.59	47684392.7	30333680.39	67474860.96	53390649.94	57355315.19	49877564.71	71406168.55	68563060.23	54369992.49	49317300.45	67924297.74	58317645.76	1516945319	1424271218	538725024.2	119889230.3	300010119.7	294110712.1	139105954.6	96341664.85	445629732	407907843.4	19219528.16	16921231.61	16675273.93	18670766.84	19690729.97	60536646.6	61673659.04	64163960.96	61131977.34	61870240.06
N(tau)-Methyl-L-histidine	73943115.75	66951850.7	195166245.6	177728478.6	179656084.3	158371334.4	210855895	183193601.8	182609629.4	185243155.9	122795652.7	136055679.4	171527826.8	160340328.2	172585060.3	162950213.6	113018098.5	97440351.66	159091535.3	140614117.3	193924616.2	167935587.2	118969280	110762912.2	178050239.1	175492420.4	126383187.3	134488410.5	315565418.5	259162818.4	1127254999	1038542776	925414533.1	849113517.4	1137590477	1127544230	1139226455	1095170139	1411517139	1317340967	1023105.75	750232.0896	128789.7388	826102.971	969714.8166	114210867	115866392.4	115389381.3	121557083.2	112188266.6
3391	79136876.52	62908374.07	32917485.6	34471049.84	35498303.24	32146203.49	94214507.7	88736340.36	36934758.23	26572559.16	12486267.57	12599133.5	52970990.11	49650352.69	21540993.98	19777923.64	53787231.63	49177693.32	24873551.13	24882982.43	87102313.14	75737408.61	47947919.94	40662279.22	46179738.21	45429571.72	33391942.01	33269837.64	22692179.11	18825016.66	122438793.7	113823193	84780178.14	103282438.8	1490584352	1435298281	31856693.77	31273675.32	186941511.1	176720693.1	4601778.594	3504305.618	6332899.669	3969574.661	4266333.165	71348214.43	72167928.73	75751220.59	71379160.58	73936042.26
Boc-Asn-ONp	7041055.307	6255002.712	9847472.921	9743148.498	8439696.831	7102367.745	8218945.597	8792282.825	14323354.94	11658980.26	7688005.66	5387003.524	10176520.89	8769913.624	12299492.89	11987008.6	8710562.064	9746315.158	6938387.206	6295860.36	10131610.49	9785598.158	7891080.275	5806344.251	14493197.07	13198174.15	7793859.707	6895422.873	16312179.52	15094852.76	25531396.59	22970642.58	24849009.17	23588940.96	1454263526	16706711.58	23921238.07	20807244.92	24519323.68	21869545.65	75109.19681	74392.20813	90341.98936	70291.815	71856.27622	11042095.45	10730200.16	10174562.74	11090902.62	10805795.85
Hypoxanthine	379793762.1	341198775	622664801	702264674.6	3299255.011	2139965.584	432004750.8	381050697.6	1275154.243	496116112.2	522805133.5	414052157.6	528261351.9	376102146.4	485096193.4	454108552	303768437.5	260698382.9	536753548.5	460616771.8	456426428.7	396715123.8	375165735.8	308708448.5	592900237.6	608992372.3	7339268.915	7765409.526	660592745.9	526143677.7	1249035172	1321410974	752564913.6	518362941.9	680744254.5	807369656.6	797578408	670102612.2	840657469.7	779859903.3	366231.055	167903.0676	296334.1139	135733.6516	131947.3626	1184519374	1275956448	1415347758	1355576541	1235519007
N-Acetyltyramine	68386574.14	55021706.94	33801302.77	38087870.13	34564854.78	28047993.4	85406921.78	79180768.98	39698788.05	31881440.16	11611179.83	8465776.171	54850365.79	46140870.12	19308525.08	17536050.34	46930800.28	43521019.02	27466625.46	24929022.68	80860037.24	65353023.14	42623441.08	36447537.78	44178227.03	42109722.27	30376005.94	29398938.69	22993856.53	18197064.16	122263403.3	113318239.8	80310203.42	113667971.9	1408097332	1363563033	46394154.35	42998507.6	175294976.4	173353269	92341.87878	123503.3943	195872.7282	136170.7752	134918.7615	65342037.44	66207860.28	67976897.39	65027001.03	66204098.62
Urocanic acid	320804858.4	283783324.4	272339314.8	268242363.9	268722406.8	270519299.7	531561171.1	506591083.7	376957150.1	594546152.9	19200893.23	22381217.72	389769369.2	388433347.4	242072583.9	232489229.6	237427426.4	228044685.7	371717431.7	338613170.5	443966650.6	547671657.4	6062703.95	14002545.95	663102540.8	667093991.4	421023862.8	421627653.2	230682282.5	211305067.1	489697340.5	465098872.3	463952121.3	448274296.4	1194144493	1165055187	740590654	730970760	935933995.9	901337238.2	2542769.082	3266069.353	2752253.828	2859205.628	2832136.837	294753446.1	315117957.8	368885166.9	362978585.5	349224609.6
Lys-Pro	5855815.512	424524483.4	486955426.2	483431778.3	7645025.522	443369066.2	534062304.5	548586093.6	1000320294	766965136	546651666.9	558161593.1	324275951	6003596.973	449680310.1	508575058.6	5591981.189	4786066.55	351500047.1	386401419.2	641439374.2	582349945.6	700605841.7	580100288	1076038727	1090034765	312170824.4	42422996.37	411050292.8	468760142.4	24972697.64	24325173.1	1217243246	18869020.56	17406608.45	19115403.96	15354576.76	1232542857	1275838294	1212270303	414558.2449	150152.5612	436296.6475	244383.2627	150063.9371	352192796.5	341682390.6	6963348.703	6671430.972	385627761.4
norketamine	3195669.858	2087249.561	19152080.47	18051153.07	19213315.46	17541538.14	110054.5541	98564.19704	62873425.93	50569715.71	1451561.631	1324450.517	88844.23573	483635.9503	5099499.884	5183152.705	118748263.4	107226684.4	78137917.6	66268846.4	457945.6885	455303.0757	31594340.33	27182007.85	109312609.3	104508328.2	36196104.17	39159171.23	297214113.8	241591259.5	1256848542	1173812650	467509502.8	433411261.6	7179538.109	7405556.831	322380649.5	286188700.3	7415806.875	6843842.317	74321.7298	28858.31249	51030.21386	27050.06268	26255.00658	43813324	44364477.39	44157629.64	39110530.88	43629645.01
Kanosamine	47800805.38	39843963.41	51647284.99	43347144.46	35997215.96	21542773.37	65005574.25	65969600.41	69026242.55	81609606.13	47459208.94	65696763.88	64642864.51	64342008.94	57729239.19	49457078	40478703.45	40671289.66	78219172.72	75757342.09	59097548.99	56569636.31	76132358.67	91954260.61	91148365.09	94561447.75	41687425.04	50219192.61	39123359.76	47326847.02	73731624.68	70275528.57	62963819.78	42679574.41	66768309.71	63958426.38	118531107.7	113618998.3	145449054.7	153268377.8	20952533.18	18442799.95	4995386.177	16844506.71	20417345.64	1184781431	1146402626	1161331839	1218332364	1240933627
Acetyl-L-methionine	312336774.3	282376263.5	167244781.6	160202669.5	367463359.7	325574528.4	201275593.5	180525643.9	486572976.9	404209294.8	147343584.2	130478469.4	163704781.7	147911313.8	94661274.47	80149673.22	173635562.4	162282063.1	359144838.1	314143267.8	277121409	224656466.1	347666488.4	292324784.5	501182489	494871974.6	148231361.3	152569494.2	158424547.3	128364169.5	239578447.6	224267264.8	153927781.1	142002734.2	490723025.8	465315077.4	579675514	565242341.5	1306445599	1193125663	189388.53	184042.5547	267119.3081	176081.792	187370.6264	132760679.9	133586933.5	141099139.9	142395645.3	138748944.4
4-[2-(2-methylphenyl)-2-oxoethyl]benzamide	162438457.7	159568600.9	196363336.1	197272140.9	231398398.2	212085135.3	280125037.2	249352197.5	391704956.8	333670999.8	329164713.4	326613092	252041368.8	239206079.2	177191906.9	153896868.6	352276008.8	342214125.2	219492718.1	197375946.1	325633291.2	285542225.7	200056727.2	173030610.8	327448524.9	327703613.1	191558448.5	194230016.7	249068966.9	226255936.2	1154655372	1211460339	873183430.2	890354835.1	1048424827	1156883544	1074051599	1053777642	1011340740	998656021	220819.7117	57261.21556	176054.3897	37231.15991	120540.8568	255491812.7	260029888.2	239003157.9	234843684.7	224706972
N-Acetylhistamine	231006671.7	222833301.2	466433648.9	478175464	214607944.6	215178949.8	289150647.9	280970947.2	216697273.7	222912339.5	134919411.9	139828589.7	307624249.8	320961082.4	252871353.7	246835298.7	176356137.2	174418310.9	232053228	232026454	332322639.5	332269925.6	353439580.7	297008481.6	271425624.8	279791574.3	225132588.3	234118311.5	395244850.2	353022281.5	713305804.1	665059399	479023561.7	468383437.7	1154893972	1120181418	539345526.6	497754942.7	570476294.5	525742015	230228.6588	362351.091	743376.4528	182908.0243	590927.049	209683470.5	219442618.1	218210938.5	230921690.8	199430928
Aceglutamide	457760524.2	445231742.4	1195290350	1176013425	608317480	579574356	849726128.5	812109062.4	842453440.5	892703908.8	484227494.8	449424560.9	745549034.2	767334941.2	1000689708	893669967.2	515336847.3	526546399.6	841750749.5	811971035.2	1120145132	1047457730	620624619.4	559297134.3	914601817.9	917947213.1	595106689.4	564763974.6	1067385846	1017335549	819244380.5	1017574013	965052276.7	952581466.4	1062556023	1185632256	532947814.9	592027144.6	650395271.1	632972505.1	1627366.349	1010050.672	2057461.763	1262468.314	1420201.971	640947472.7	643516092.6	662430228.9	642200818	657359557.1
Tetramethylurea	277275786.6	257266433.3	330157175.8	283059507.4	118164942.7	102208087.4	277426713.5	249357639.6	177366498.7	145466744.5	87107701.86	79871785.3	110228685.6	104732647.4	107112080.8	89831217.13	66622162.87	59275798.89	112430132.1	101190331.6	297727504.5	250455730.8	164618803.4	142353993.4	239371267.2	234760285.4	1175529772	1108157675	192315998.1	159544405.7	248764001.1	225432037	193778990.1	189498188.8	248768507	251701141.7	246432862.8	220658658.1	308464677.4	303631207.7	256635.373	127398.8646	137802.6841	277408.3301	120870.9605	17207502.21	16939093.45	16811680.5	17105181	17348934.96
9-Anthroic acid	1075564614	974402232.6	959559703.2	968834531.9	1125882943	938506903	898642362.3	872478308.9	843509416.3	758969461.1	1017263472	881238926.6	1020409343	1026216074	821431619.2	772249912.1	955967035.8	873934010.3	921656049.4	928471015.4	957065566	844798136.6	942024294.9	839335481.9	925661518.7	903066670.5	928089978.1	927085662.2	1027267001	875458678.9	739652743.5	629095158.1	901921199.2	811954053.6	843136697.9	748311906.4	700484724.7	631899154.3	607870612.3	551903399.4	293096.009	292986.5495	213748.4534	166163.1125	220661.5854	566826846.8	533182892.1	564796598.7	578632618.4	625345168.3
N4-Acetylcytidine	165145697.2	153177276.8	368674434.8	352548637	1170271.329	715869.2375	203044527	197287346.4	352278001.9	275805618.1	231899357.4	190463310.5	210594915.6	184551801.3	283959889.6	242548340.5	169710237.1	161173649.4	202127910.9	181918451.4	267913268.9	246309139.8	207004671	168983769.3	364957749.9	334890765.9	53864816.12	54875304.98	397342391.7	328762720.2	1010604840	959868010.8	697101709.9	673875404.6	1030749009	1240708033	926745050.3	856379324.8	1075586395	992528063.5	147610.11	110231.7714	148839.8431	110874.6496	158364.8751	186812973.9	184664323.7	181923489.2	181448474.2	186811192.1
Indole-3-acetic acid	317223413	293523370.6	450700409.1	433463578.1	471862717.8	413205724.7	360094289.5	336998664	425866645.5	405463614.9	592151986.7	540380767.6	458672904.6	420073787.9	361212341	342783543	731079980.1	703477252.2	351404507	327012107.7	381811882.4	333415868.1	306140484.2	270211836	445771356.3	447813860.3	187674560.6	201701927.6	571376161.2	481410113.9	1001677301	983093474.2	562369834.1	519094529.7	1107938754	1093377363	682316080.5	866175606.5	1199608542	1109541250	133129.8601	126829.0816	162479.4748	63827.86796	123598.8405	246633482.7	252772056.1	252812743.5	252998884.8	240518209.7
3-Nonanon-1-ol	87544562.16	74967130.26	295343984.9	262733560	243812824.6	216272663	166999460.1	144914846.6	133346946.5	118028114.8	91298156.66	84583756.45	223865954.2	204683025.2	172867418.8	167322673.7	36862570.54	40931421.11	132804803.4	124165510.8	224062901.9	198547058.9	142248776.4	113281762.4	241185575.7	235817787.9	40610073.29	41426550.94	172449893.8	145724326.1	232008062.6	215272590.2	315256165.7	284897961.1	1077576610	1038750646	159215425.5	139335584.8	449523339.3	425799343.1	648850.2472	539568.6949	657577.8205	648489.2203	648381.6239	32181845.09	32116684.79	36502076.73	36400267.51	37058583.93
DL-Carbidopa	258564269.2	171191490.1	452764140.6	412341057.1	373494380.7	339464900.7	223415141.6	295386722.5	475201347.8	388523964.6	364711873.8	200048128.1	330488084.6	212693891.3	356374721.7	317359464.8	230586505.2	321134256.1	389208365.7	338883976.9	347693932.4	286416248.4	352552896.9	254587722.1	458163009.3	417467565.3	270341435	183639003.4	546190244.5	338555318.7	778492520.7	987498518.3	864192126.6	773374077.8	1151172765	918767052.4	1069574599	994481136.3	1119041691	1077087586	904494.0296	635307.4465	597962.6929	661464.8717	739576.8553	242547774.2	254369922.5	226508462.3	236442810.6	207172110.8
Adenosine 5'-monophosphate	7000931.306	6444383.613	13266067.52	6344376.74	4939948.109	4453689.163	8566671.259	4321807.401	5641588.859	5021522.903	8213601.029	7480904.943	12747552.82	12254214.75	10806113.17	9915019.25	4019047.583	3931669.71	4477444.874	3946394.181	13655744.38	12508390.06	4962206.963	7548392.962	9812110.145	10171881.37	4581186.797	4360514.851	4487382.816	3736779.686	11242671.77	14498293.29	7242141.664	6833092.666	8421139.932	7988578.502	8073688.006	7027266.074	9665042.898	9649689.66	751111.6099	658632.2657	787064.611	641383.3861	490859.9433	844625950.5	821922243.9	674991188.7	592746871.5	603583605
Prolylleucine	492523938.9	598284212.7	12087643.79	19511636.98	929113759.8	675748330.9	623746949	574000613.7	915458782.8	724117482.3	879215898	1005670039	14893548.3	696859222.1	29190353.68	873601477.2	809189188.7	849838700.6	616888987.5	770782748.5	896046934.2	631418283.6	513769147.5	412952512.2	656409461.2	628229500.9	676708487.9	551094407.6	8491724.846	835524541.5	714058925.3	727139125.3	503109169.4	392003080.8	712901828.4	684098402	58699683.79	28962241.32	703950080.7	559482945.5	606195.408	102294.4019	755253.3166	130053.6471	106569.8994	543473341.8	512355308.2	577663151.3	537380769.2	636834973
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid	197438721.1	193240404	343282020	329328689.6	205717777.2	181150817.5	296795633.7	257956272.7	360740145.9	277311416.6	214702075.1	163561086	281409068.1	243577736.5	270866597.9	240678624.1	205268819.2	199242777.7	292484712.8	250304812.1	317989241.2	239206173.8	222572253.5	181614971.4	322443559.6	301443951.5	213576632.5	205306559.5	348462571.7	288306919.7	876667782.8	815623456.8	643581434.2	606180537.6	1058305791	1005373568	834035977.6	735370089.6	1059210467	915081716.4	158194.0942	135548.9948	169721.6484	136391.9869	137837.8328	191881615.8	192676137.6	192260086.5	187996975.2	190955369.2
4-Hydroxyprolylvaline	173003515.4	162130200.1	281558880.6	252770454.5	199008439.7	179892849.5	190135670.7	178644219.1	314192147.2	226671239.8	256817063.3	205541694.9	226049218.6	195776760	225059359.7	194848549.6	264300731.9	250385199.9	216053806.7	185114749.2	250693215.6	206145626.9	198073225.2	165879225.2	271095748.6	246880689.9	163596644.9	163080334.4	257202138.8	213745107.7	804940154.2	745640277.9	576053846.7	551007844.2	664945695.6	837704672.3	1072627623	858033336.5	833279303.3	717643359.9	485850.5381	391677.947	479779.6784	411237.8713	459979.1899	156444319.6	155999845.3	160216927.6	149227308.3	161320211.6
Thiorphan	174349797.4	161451053.1	281088466.4	275051122.5	104419314.1	87184468.73	140160966.9	129175892.9	247386406.5	225782604.9	123009273.7	108187053	181775589.7	163695347.1	244414671	224288779.4	232737066.5	217983671.7	201458099.2	185406681.9	186194208.3	155094277.2	190476147.9	167741968.9	260613490.1	260295164.9	52271933.61	67646124.63	376538572.3	313560421.6	631338358	617501549.6	268934388.6	249401090.3	818292928.2	804993258	498074377.5	736553313.7	1061816644	977371535	173732.8198	241873.8945	186655.2153	159452.1445	166099.5683	138182473	145058558.8	139385632.5	140811312.1	126285637.3
5-Hydantoinpropionic acid	289962265	232526962	720486566.7	693399762	65428004.23	45502317.98	163745779.3	21746206.09	240836929.9	201359660.8	198221526.5	181765551.5	248469067.8	254758466.4	1001752587	805669928.3	331437240.8	263779674.7	352621596.8	252321280.4	183395851.8	143789501.5	670347221.9	698357409.4	223808536.1	183939819.4	75880079.04	16802723.2	686908041.9	525356375.2	85099506.42	100368323.1	26061085.52	21886549.53	66287872.55	63868233.06	101964145.5	115118545.5	79263088.11	84744993.31	252993.8159	904492.7218	1988351.141	690276.61	862410.3229	198931461.9	22033198.7	212846038.4	193711698.8	205156890
4-(2-Aminoethyl)phenyl β-D-glucopyranosiduronic acid	25535490.07	24859245.53	17465021.7	17572245.81	20078757.73	19936428.38	106823930.3	104217000.7	10278731.39	12308185.66	27212610.19	28001596.85	57097052.9	42092353.97	11360819.16	10030519.85	13414258.12	12968625.21	11097650.29	10122614.27	98169766.06	117460470.8	1499890.188	1196165.457	16923309.07	21338501.58	46652661.13	46863973.74	20341197.48	24117707.49	53544331.19	46119523.19	32479135.73	32575768.33	972347785.4	979940855.5	39406700.63	34406497.83	27700427.12	26856901.09	171774.2671	126598.3114	205069.1824	153333.3049	126196.9097	73326691.49	73156699.65	72839796.32	69133275.85	73167434.94
Nicotinamide	224179954.7	221657171.6	405349183.7	369522298.6	221983428.1	201154739	270658615.3	247774317.6	399189689.3	416435746.6	117378924.5	117942688.2	274408094.3	258214363.7	334746359.4	307021422.9	141188226.3	131055734	355931768.6	323718424.2	309471826.2	290566301.1	242179753.1	230119411.5	544523774.3	544009201.1	163003042.3	166073908.6	491139462.7	455932484.1	577573676.7	550706703.5	401485002.4	373092362.6	944611113	971101125	520258426	528462631.4	708734687.3	711102822.2	6961464.351	6075879.5	115366.9481	6010119.081	462167.3785	737811919.6	762712169.6	767909351	750730241.5	718091445.6
Pyridoxine	95627520.58	115601835.9	223118939.3	241797953.3	65831568.8	76922676.57	182855756.1	201359588	145115213.2	172031594.5	71234258.83	72785860.51	105834399.2	107353719.5	290087072.7	300629235.3	93163321.44	97942217.22	112149365.2	94780797.55	152143117.3	135959177.6	152839169	132157194.6	206940158.2	199571931.3	53748410.67	56208790.92	156452516.3	159614481.9	228529132.8	223821255.6	59131771.49	56753376.7	170929087.9	159034524.1	128708392.9	121576133.2	885638297.7	847488076.1	533811.321	457251.8526	139959.8252	508313.1917	525609.4871	91393143.66	86688772.02	81007074.08	80382594.33	88900515.37
1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name)	4971647.055	2381727.914	3742836.504	5393740.485	14666001.16	16231128.21	547665371.5	4356557.312	964729627.1	732276621.5	7707524.787	7735588.662	6542827.355	5673557.178	5387447.814	5655158.862	5487857.05	6725178.424	6380126.287	5741401.589	5960876.121	535626509.9	6484093.409	437644207.1	4233508.604	820508397	365850037.2	492365085.2	6046610.231	619365343.5	18982791.37	23255999.05	21507386.99	18370518.35	11363113.42	14025958.88	14394580.69	11299614.36	19301798.57	15878920.04	387271.4435	89371.36465	425792.2789	166704.7824	96702.07988	5089655.707	5321101.875	6173947.238	5750187.204	4748705.579
Succinyladenosine	217276442.2	215611101.5	360226145.6	338488606.5	293617718.8	255828292.1	304610191.2	280229304.1	359669586	272314983.5	300007491.3	261481599.6	263827374.9	245790958.7	306229262.9	266374156	160120499.4	158168194.7	267153702	241253323	309104691.7	282775190.3	263830353.1	224033231.9	366693682.9	364992347.4	193306233.2	208117070	334536238.6	279969826.3	907276011	862947673.6	150383533.5	709269937.3	836385001.2	787151005.9	761467772.3	746409312.9	853287690.2	774795739.3	55513.15777	45636.34732	40659.73753	60238.69832	75404.23994	226224353.3	218586373.6	227754323.9	220940421.2	241976771.2
1-Methylimidazoleacetic acid	11725995.94	12278067.17	10520980.9	11386248.91	10677595.07	8854621.589	21007193.39	18097578.31	7998979.582	9450234.274	8386754.86	8946903.507	10784629.63	9506427.944	10624485.76	10780694.94	11653331.46	13701521.08	10894886.82	10850633.35	88452709.23	83841415.31	6901622.242	6918072.008	26517523.11	27501226.69	8267155.177	5615200.111	17406502.6	16890890.31	57806266.56	60956279.98	24639933.77	27206307.15	685664616.6	847545051.2	21930919.25	23176496.54	50424423.43	46866033.89	3623882.067	2822761.862	3344866.747	131210.7026	3522519.783	14605264.78	15265051.91	18890344.55	19020742.26	18580069.35
Creatine	70403066.07	66633938.19	149956930.5	147190935	287637091.9	284251937.1	168748234.6	182100673.3	313273996.8	294092109.6	111934609.1	99671449.45	149586124.7	52367505.4	133841837	88570938.65	209903318.3	286180608.3	192270325.6	147778707.4	113841261.3	128823308.4	87368372.27	79334765.5	140095384	146321112.1	115638696.2	110715113.3	235562825.2	176928207.2	426001405.7	294000964.4	295949211.2	310063446.7	174091021.9	209362885.4	247726870	162504173.9	239356504.2	341183950.5	1019939.152	491775.2672	1013385.109	621089.6701	666129.6934	466986901.3	608472786.7	779038690.9	49087965.77	453275447
LNK	386177833.3	372279880.3	453025058.6	429829632.9	351788397.9	294571990.1	371672587.3	341085913.1	501035695.9	442219018.2	382714195.9	323063787.7	354158707.2	344965209.1	373623129.7	316628857.4	588786241.4	602288706.1	328045641.7	287160080.3	417629304.1	445900421.2	534282394.9	462441999.8	401577193.6	362254376.9	220720228.6	280322870.5	441855965.5	445832432.3	493544535.1	428848549.4	564352064.6	576899029.8	426459802.1	440488556.2	882216417	922488305	319614352.2	315454022.5	1215401.539	275757.5945	1180053.276	428247.4542	703839.7043	459153623.8	479147113.3	475954717.4	381621753.3	438713393
Phenylisocyanate	162861453.9	147827389.3	349077258	325896655.3	203872901	178669834.2	229194469.2	221166256.3	250564889.2	215082292	141261900.5	120925512.5	220801315.6	198085996.2	221124109.2	193230861.8	174414056.1	160963585	212417599.3	192389814.5	253968133.5	154947226.9	124231208.6	99567500.16	204376339.7	200642124.7	185070070	182674960.4	390153594.5	321934402.5	806336269.2	730328667.9	610380594.6	560908589	938443138.9	901707178.3	640587589.7	563216079.3	620866532	582744310.9	37821.29796	143275.4801	349723.9842	136233.6714	219116.1964	154336893.8	149356080.8	154007669.2	162417733.6	162770425.8
Methyl 2,3-dihydro-3-hydroxy-2-oxo-1H-indole-3-acetate	415573.2183	425641.2432	825997539.5	904695.7733	475946923.3	707852.7114	649099755.6	511514.2829	906227.1033	534498.2755	495953.2915	455586.8745	461347.6552	501189.4799	2172306.538	1563235.326	397570.2442	469346.3294	690739.4148	764217.2291	745189.947	395041657.2	552190.7298	377061.4115	757507441.2	568501.932	434155.1702	393478.6573	580238.2136	843253.0174	6256108.289	3794022.015	3452200.592	2172075.633	53664536.4	48906127.09	2250620.007	1342802.086	37190783.64	46593267.34	50106.96924	42318.53806	76923.2037	44379.56947	56880.51482	679756.9118	710334.4335	636826.6587	500265.3216	613854.9544
albutoin	245505476.6	8646773.672	335799878.8	78589246.78	329618580.1	304907792.3	295924558.1	292813265.1	394485007.6	347825669.8	343967126.3	313749098.2	276685200.3	267318721.1	277848832.5	270019463.5	275720895.6	288334202.4	285409728.4	286241154.7	349196691.8	315414045.9	309712987.7	272228901.6	379681278.9	382018149.9	232654740.4	224391256.9	280011702.6	260883197.6	802054340.6	796114256.9	644775461.2	672872561.7	735478358.6	707169488.9	848410150.2	857148491.4	820182091.2	849093626.4	425356.3192	55595.64786	398528.0082	52182.54295	52421.50911	270536077.2	269117327.2	281065321.7	268615475.7	283926797.8
Isovalerylglutamic acid	149424873.7	212193832.9	175153247.9	178188339.1	207417987.4	146270535.9	242950214.5	220711329.1	184460867.2	151585955.6	241156785.9	153018909.6	321055220	193304300.3	229963781.5	203634548.5	151793613.1	144559622	197783291.7	112379461.1	225570590.9	295406349.7	122784595.5	156743594	268481895	277050209.8	151886945.7	100285012.5	224743208.8	114322769.2	535371537.9	505591358.8	233341025.6	393860237.6	449371620.5	394603935.3	498378059.4	295340198.8	722276465.7	644771687.5	162094.4157	184316.916	163710.6269	98267.8577	78584.61629	108659765.1	122601394	114097688.6	95362640.36	79502095.91
5-Methylcytidine	114887011	104439435.2	254132426.8	260251766.9	36667009.18	29175671.3	145077096.9	130457985.1	205939670.8	170785971.5	146092499.5	137897606.5	147004577.5	141962291.9	219601135.7	195684041.9	141087095.4	137090105.3	138587423.4	128099108.3	181614803.4	165943594.2	123875052.1	112029803.9	206408473.2	219154101.4	68730899.86	75204124.55	213727280.8	180123342.3	644407448.9	600633050.5	408516222.8	363212990.2	767613733.2	821313514.1	720198290	731118172.9	878852272.8	878068530.5	258183.4924	191420.3249	254885.1612	218447.5582	208984.8356	113788628	117393960.7	123858256.1	130948943.6	114892936.9
N6-threonylcarbamoyladenosine	184435103.1	158854817.4	306448053.6	305019331.3	206730973.8	175592625.9	204750335.9	187077359.1	272262466.5	247721518.7	213409716.5	200043883.9	204774835	194673278.8	265976531.9	231383899.1	212586417.6	204412877.1	220695932.9	201328208.3	242470297.7	198357396.1	212436309.7	177393670.4	275813508.8	282287068.5	164328792.5	165309422.9	288780473.5	244972001.6	766565238.8	702461239.9	661552637.4	563972210.3	791010637.3	735818875.5	757447928.9	712684862.3	830981681.4	822224307.2	125076.0049	69721.27181	133684.0631	70034.74369	75463.22502	178523691.2	177557918.8	170572958.8	174167902.2	173687668.8
3955	61301049.79	53088084.83	197974394.1	177681811.9	176670614.7	151669786.3	115838278.6	101226031.7	94037027.4	85704048.35	56360886.52	48797444.55	148013993.8	139715074.6	126518572.8	118531662.3	29326066.61	30459137.89	90509398.36	85288863.33	145688433.7	130497597.7	97297273.52	81118009.77	158977332.5	168755152.6	30331815.99	29104777.42	126807146.9	103013682.2	170271638	154366314	224895108.4	203132402.6	749460089.8	724280691.8	112507644.9	99010936.48	312093750.8	294190191.3	1045668.943	994119.1304	1020308.979	1159824.72	1051596.143	23478819.35	23800358.28	26058670.49	27674252.2	25817171.28
Prolylglycine	313622618.3	290466446.4	721986513.5	490965726.8	227028187	229272853.6	407052384.6	378935786.6	444191340.7	417902270.2	250161186.3	252210167.9	512075163.7	365815079.9	621438828.3	422064378.5	331122728.7	315530873.5	382983781.6	348542371.2	611180306.5	401071920.7	409130474.2	375146268.1	456919320.9	457268472.3	322104189.4	316692102.6	765728121.4	708321525.9	763272588.1	658247949.6	622355484.9	671806984.4	562844424.7	483277969.5	502800346.8	422517937	557385487.9	516626493.4	927477.8653	362575.2246	943578.9852	437825.7318	666241.916	396928534.2	394361056.3	407389820.1	407386996.5	412875631.1
3-Ureidopropionic acid	209344197.3	195579728.5	291370002.5	267575734.1	195294107.7	192161866.5	213308757.8	190916274.3	262535423.4	316234540.7	215617249.5	201633793.4	168236047.2	217627880.8	233815608.9	246957362.1	178206541.9	192606922.8	273581455.3	277777927.2	253822230.3	248677382.2	235429362	211045183.8	360439885.9	420534851.7	149925717.4	143150408	277216216.6	313739367.9	417119737	430363481.7	207319166.3	189050900.3	530613698	527015924.6	493716590	495250045.7	628018606	704249970.6	4200226.291	3649601.479	3706929.433	3952733.826	4265583.007	226353746.7	225048621.8	242003243.6	236991170.4	245886450.3
5-guanidino-3-methyl-2-oxopentanoic acid	87944290.83	78759675.66	177943961.7	160211535.8	112577547	104367379.1	208055267.1	193840876.3	149998020	229563304.4	167908440.2	155890314.6	121626884.3	103644750.8	125375253.7	97179102.75	78591574.59	65984110.36	110449272.9	101612116.6	166358835.2	228104798	189006105.2	156269803.7	262144975.5	260180644.7	194223162.1	181535112.6	179231994.9	239790049.8	364973545	560534008	384965803.2	319594601.7	372706060.9	381387593.1	719005880.6	704000234.9	392900918.4	559938029.3	143602.1835	106016.8934	163710.5891	103294.948	128502.703	176811730.1	178893878.1	176228973.8	173597415.5	172032892.1
L-Glutaminyl-L-Leucine	106561988.3	98907254.37	176162008.6	169805479.2	59949653.12	49463176.88	130304378.4	125461464.4	206995924	145353602.9	136460186.5	106792741.2	127744412.8	114417767.4	160840158.8	134512590.4	68227845.44	66219592.95	144486054.8	125966059.2	164717185.3	131674666.1	134354117.1	112339362.3	203089975.1	187816223.3	58456315.95	64522107.05	161135401.8	144714650.8	707612085.1	594879051	531826471.8	445813389.3	563671391.5	526314427.7	438861183.1	419509271.5	590590200.4	556370448.8	168563.485	136649.0654	163581.0291	126322.0805	126958.6221	108714266.5	104811080.6	104967621.6	107128279.1	112652703.3
Meglutol	433854562.4	445652987.4	286064090	295572034.6	319896365	366130475.8	211091103.7	230402590.7	235091807.9	197160693.4	468832696.6	374174543.2	277660357.7	299201225.5	260794757.4	310744358.2	168756392.2	227338596.2	209437534.7	245310293.5	389628768.8	381484517	452271896	541223201.2	359547432.1	397004042.5	321963926.3	430735724	140838859	130758586.3	224457587.3	235183881.5	212434601.5	227735473.4	198034465.5	194581037.5	257878977	279752717.2	265599694.9	323950971.1	24303145.47	32000833.47	20658315.65	14442479.22	15768408.46	622792972.2	504955206	433425448.9	439947835.3	651203895.7
delta-guanidinovaleric acid	104088935.1	110816711.4	131158871	144436356.6	84898410.19	105971485.5	146970209.1	122513413.4	137796599.1	139580678.1	144039869.5	144360013	109778712.3	88570455.79	99698647.8	101887476.5	115407901.6	127151289.8	69776995.2	63072233.42	179344572.7	161400221.7	153149647.9	135026535.9	100211087.1	160982669.5	142455677.3	154389975.8	229278791.5	192896100.6	386567993.5	406415113.9	301043305.9	647433025.9	188171909.3	180407952.9	211053876	28607451.55	117317345.3	136501484.2	649061.6917	825309.3241	815396.7824	705112.5636	722175.0828	155460737.3	147954208.9	148284722.4	114082328.7	158294905
3477	92009664.83	97111024.17	180399773.1	170055880.6	66019432.63	115034088.7	136020783.8	102450043.8	109783860.2	169232150	104990374.1	155466920.2	121482343.6	118898940.3	117962045.9	141796368.8	118724675.3	110509317.2	117431050.4	140812194.5	159335800.5	121495072.9	132467444.1	90679774.87	179187913.3	183782005.5	74208929.17	90993686.58	162552915.8	175320190.5	661579774.1	540688647.9	405729937	430799658.2	558023532.4	594781466.5	531123591.4	525145649.3	567653412.1	537919676.5	117606.6376	125402.3904	96118.42932	109835.1554	168816.2671	88438760.33	94322777.31	89364590.96	89993399.69	77686354.68
Vigabatrin	11853839.44	11165356.99	14145504.59	13375754.03	4990472.804	3041718.286	9415268.333	9766129.801	10948640.53	8698900.798	2531285.93	2020110.168	9325934.906	5848301.447	11488387.45	9941228.193	11293233.29	8609950.596	12097463.96	6166040.745	10054480.68	10711523.14	11890563.47	10167420.78	18698304.74	19651698.92	1648468.546	1526409.154	18096864.28	10882047.98	39686162.03	49239248.54	11407758.76	13471763.69	692910070.6	673474356.4	37647182.91	44895679.2	81880279.73	77202057.43	1205115.07	940352.5954	1516658.437	969870.2099	1083081.872	10537884.62	9856823.987	10098313.17	10564564.32	11389213.5
4-Acetamidobutanoic acid	86033142.45	78961294.04	276067845.2	188867312.3	269260862.7	250768879.8	178826615.5	193069702.2	206127322.9	214860014.2	184967286.3	193307021.4	203129047.7	227641913.9	292826464.2	211089937.9	165590923.1	170656972.5	269731385.1	161636878	271506149.9	159235921.1	176559453.1	177277757.8	259029276.9	269351973.3	188265045.6	209223993	184599831.2	180611940	474789499.5	514971515.4	499443589.1	457779187.4	173496397.5	58255288.47	371254428.4	385987663.2	661994397.2	681658091.2	2819325.922	3665798.093	5118567.482	454222.531	5224182.157	117838962.2	127221155.1	151231170	183977976.3	127295294.5
Triacetin	78670584.32	77394959.43	25392722.88	26217863.16	144629452.3	125779569.2	28511990.49	26646389.99	31786098.88	26941531.53	105998185.6	94400586.02	26119737.57	22607192.84	16163544.61	14212101.26	192200043.9	176749923.7	25626298.26	23933832.42	41920760.75	34077870.65	145695098.8	124294486.4	44656223.91	43247897.41	165895410.6	165120363.5	48336504.29	38038821.64	191953190.7	178979160.7	619921973.1	620439427	146382631.3	146624423.9	544166045.4	498116026.9	129591840.3	111535402.8	240568.0325	234483.3991	249651.9764	431340.7165	330229.904	73138095.24	71893468.22	74663343.09	69874196.12	77182568.06
gamma-Aminobutyric acid	65529526.05	71097238.79	154107564.7	750778179.1	72050795.68	57927697.28	85230129.29	109227300.5	118442787.3	419855721.5	114254644.2	92867771.25	117129596.2	113178084.7	232304571.9	162342525.1	48382152.87	67041578.88	59451297.75	109369368.7	204492873.2	95886745.31	71744402.14	416561324.6	143290802.5	121040163.3	53841257.17	66870072.21	468125857.5	225202514.3	273861380.4	365967136.9	78192514.54	80400848.5	108974025.7	135355597.8	90343098.45	96158215.26	133123099.9	123328354.4	9225900.572	13529734.54	9198498.838	11668916.85	10816539.09	240718667.2	263114403.7	211898443	457921103	415795470.6
Bis(methylbenzylidene)sorbitol	590470478.7	553492046.3	577908331.8	568681314.6	595087597.5	546056173.6	560414234	506789057.5	573521376.5	515429065.9	324340750.1	299130720.5	336874902.9	305115980.3	307023153.2	275795621	340315947.1	307189722.8	300704581.5	271779117.2	604070166	494761601.3	593783759.3	473932750.6	587107718	596609785.4	534346696	496268474.7	501623385.8	414569114.4	309195651.8	286007208.6	340693286.8	298510322.4	319191977.1	303842830.4	309904674.2	281064069.6	311324646.8	282057453.2	90588935.32	91712281.01	91641854.75	92521390.68	89799445.98	257976908	255785869.9	259658845.3	245654276.5	264229705.7
(2E,4Z)-Heptadienal	336157856.4	317703901.5	353759034.6	330330648.7	269721169.5	247513799.9	346409219.4	316509221	302767071.2	281579007.3	183988163.3	173221673.7	196549696.8	186217829.3	204679961	180895248.9	183609837.3	157018686.4	192133563.9	184080477.3	351743857.6	317519289	313494386.1	263893579.8	254558899.7	258004985.9	623500680.9	580349950.9	444123606	385796744.6	248198764.6	207737465	248954412.7	230642121.5	282863582	253734769	185983252	220193493.7	261114472.1	237814722.7	25690937.22	21920708.57	7392273.376	24354497.05	25560586.53	35932786.51	36134690.12	38341043.44	36650500.57	37769578.28
(+)-Australine	148639628.8	138646364.6	211567388.7	239157044.3	198683443.2	199201281	179647690.9	167243627.7	183626645.2	166199982.4	229661515.1	182734838.4	222026288.7	192511729.5	146921885.6	115828141.2	141576983.8	144779468.1	147102535.1	144062074.2	190990336.6	193774801.4	168805495.3	159522979.1	216780105	240684317.9	155415886	158533604.1	228911745.9	194077449.3	615967140.6	513136505	258181553.4	324433207.7	595307921.6	525010329.8	355472795.7	293430223.6	591120571.3	320207817.8	1854709.775	1313861.008	752014.8216	701962.7493	585644.5681	139180105.9	127230085.7	140344659.9	153829750.8	164062410.7
(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serine	22284529.73	21590022.18	14396242.15	13360246.04	18857481.67	20743210.76	86895687.02	65187681.98	12094656.58	4592060.762	1482550.959	1498067.787	37295001.92	38557409.97	5681111.766	2527444.264	5812972.908	1456233.645	6359832.556	2453042.152	137746000.5	102989373.8	1707397.043	1682938.318	3277222.979	3337151.193	10986455.55	18300254.52	18703064.36	2579397.921	26971760.94	15855127.85	15215134.9	13644060.5	674205724.5	675865411.1	17279043.51	15933201.88	14467206.04	16489531.48	340058.3861	229562.2623	320370.9574	243848.8301	367780.3493	35593765.6	38789609.81	43872316.41	32315290.86	1680866.153
N-Acetyl-L-carnosine	113387062.1	102159307.1	140922358.7	128767733.4	174877455.8	162851099.9	185164298.3	175474672.3	181198618.3	179506345.5	121053436.6	117439741.1	163732440.1	158887045.3	127087062.3	113767756.7	95728750.43	91747927.95	156509116	149970313.6	210963300.2	192088432.2	157269542.8	135773922.7	189950698.7	195303885.9	157803463.8	157480203.7	125834077.3	119259745.7	452464307.8	432094600	402211006.4	397962158.8	589733164.6	612753571.6	437073187.3	394539073.7	477101520.1	516698287.3	177124.0529	102368.2769	177652.9685	394046.2443	166484.4601	151476573.1	149223885.6	153329138.9	146893927.7	157809987.2
Biopterin	88845611.66	71736469.45	176728103.7	176297915.8	90968824.56	77779145.16	123514776.7	99804029.53	125228692.1	117791481.5	108410713.1	113666527.4	133455492.2	123990194.8	127291172.5	120294498.4	149085067.3	124873750.5	154333742.5	124141415.9	176580188.9	132359795.9	105967126.3	94857315.32	144204534.7	137100237.1	48123514.54	47465352.35	183640162.1	176112990.4	566607035.1	581335709.7	519407004.3	450394721.9	460348905.9	473920616.6	431423961.2	464139967.1	576105513.3	595386692.2	265851.2787	252749.0804	282864.1662	211295.971	220463.0129	84996367.73	85557591.14	94937470.85	87548601.25	94054405.49
Thymine	14433180.23	13333685.84	22847081.55	25745582.8	609154191.5	467023028.5	8863273.509	8011385.905	10517759.62	9370721.402	36530345.04	39272095.75	11134444.42	8586345.092	23349993.1	23070814.21	99101574.71	93025026.32	10575485.32	9502281.43	8125330.836	9070720.039	16875157.84	16173938.89	15734895.31	13549439.81	215763424.1	234472374	22458454.58	20465229.66	21178369.5	23751771.89	5923695.9	5375482.781	6974385.642	6583632.786	12532919.23	14193479.06	5038343.843	5267378.361	1443387.433	1114440.971	1669278.797	1151647.52	1411915.992	25258014.12	24476912.17	27191033.56	29549278.59	28175297.27
LQ1825000	333589953.8	316176224.1	348472105.4	321142077.2	270024043.5	246066220.8	345456784.9	316379176.8	301881003.1	272020349.3	183575154	172858314.4	195832975.5	180136561.7	200676472.6	179401411.7	183213331.5	153826257.4	192329689.6	175314817.7	350552852.6	313453974.5	310874374.7	263939692.7	248998687	252111274.4	603737321.4	584038146.7	441043448.7	383494002.2	246174177.4	204793607.4	247880755.2	230302574.5	271576765	242513852.7	185532820.4	220267936.9	258768842.2	233986894.5	7953635.367	5975688.332	6438711.446	7869536.251	9486052.725	34930263.69	35217632.61	37350371.25	34798755.68	36664817.84
Adenosine 3'5'-cyclic monophosphate	143145084.1	141369269.6	228476523.9	230180523.2	171976103.9	154158862.4	196469240.3	178695691.8	286921299.3	214801458.9	206712644.4	154807280.3	224751839.4	189723538.7	197896915	173630246.2	169346527.7	166038402.7	210490651.2	185809517.2	226833054	194155550.7	166555074.8	137069941.7	259428150.7	238988194.5	145317998.7	142578773.8	217906162	193036626.8	538949433.1	513302567.5	420280932.3	393496739.2	502849904.1	497344072.9	495386366.6	469595899.9	645096255.8	594929524.8	120368.5833	107669.1022	144877.8845	115200.6904	117724.5064	154264576.9	148881458.6	151285022.2	147291060.1	161981178.7
Allantoin	188919583.6	162561048.6	212666222.9	202901571.1	226722832.4	219707400	207660801.1	189136111.3	34843092.94	42694973.91	80363499.49	238929509	165021874.7	221745509.1	213473965.4	192121065.9	259508821.3	205362624.5	119468779.2	122044802.3	50272768.78	166846720.8	172072405.4	179167193.2	138720671.6	39276526.54	208183388.9	241479455	285697088.3	585144993.7	179797519.9	207482490.8	158799073.7	168982792.1	165107782.3	145285896.6	73050638.9	133202978.4	48030949.03	67947965.36	381245.1808	325895.7258	818856.7596	393563.274	315346.5312	214304634.4	194089816.4	163669625.7	203458008.8	203053977.4
Picolinamide	22903638.93	22589502.86	57044163.01	51207819.01	40007648.09	35407191.59	51973316.41	47172160.71	21809896.04	18582356.92	11674701.65	10156957.14	15042214.1	17180094.61	52875366.2	42955728.46	15795498.82	13922399.76	23223900.84	19085443.12	72408814.5	62588846.56	16929939.23	14844143.94	33160165.75	25294989.55	43817226.7	46597605.22	105784816	98755167.91	572903412.7	499993927.8	50384696.51	46128997.6	89465889.43	92593910.2	83539045.43	77950750.68	131875292.5	129684505.3	4270049.235	3283155.441	515906.0448	3607399.583	141358.2379	46980609.65	43606071.22	44726724.75	45439311.35	51165361.6
Valylproline	173056145.8	173613879.9	120784277.1	113972284.4	16829666.98	12344572.52	225191874.6	185855691.2	236357895.3	142064750.2	119467183.3	98217794.83	256602294.5	186350087.8	123935799.7	134788631.1	134238953.2	143155751.1	175383750.3	150446282.6	261695235.2	183883921.7	290032643.5	238504829.7	97497780.53	257524118.6	85619153.95	75241342.91	156446069.4	120450853.1	441741843.8	467375909.4	254760668.4	250891503.4	480844828.5	350722002.2	306228749.1	261335379.7	571279717.4	558340068	331112.3945	325503.5496	222989.55	357763.0257	339155.4322	91275115.31	81716035.71	87555185.92	103314917.5	107497017.4
N,N-Dimethylglycine	235261704.8	224271603.1	136984405.2	546069276.4	208537494.3	284695866	412980187.9	341074849.8	505107778.1	500268780	288347977.8	262765015.6	281782979.5	276408877.3	457963932.2	356577529.7	277583797.4	291440619.7	333996634.5	341703238	107634161	350312614	270701011.7	268269618	71114146.52	365439024.2	277388000.4	257882598.8	299853863.8	604906075.3	116731775.7	144429260.8	48162710.44	514609407.8	116689772.5	137700500.4	103112377.4	114462661.6	153369579.4	169440876.3	10703592.91	273154.9428	12665812.35	8869375.997	10508970.17	353588436.3	338727008	459217740.3	395133443.9	465124621.5
Xanthine	73558715.62	112130891	76557437.97	72509287.18	484907.1697	993691.5965	52828441.87	55243653.27	85866351.24	86088044.4	56737666.02	50942904.93	40403374.51	58245453.06	84191030.54	83907770.59	44726132.4	47407305.7	64839717	73785592.47	70879340.31	80164877.03	91917528.24	84418458.72	90501946.67	101283327.6	9189784.068	9555242.934	75855282.89	75395433.83	56707739.64	69767321.29	67348066.92	79268945.5	29802115.5	29977227.12	57622113.64	62960168.24	35715550.65	43333649.44	99766.31357	93772.52527	111289.3457	137932.0191	116707.1659	509340917.1	504467860	531326710.5	568575404.8	536734091.8
DL-Citrulline	2817308.916	2529202.576	1289482.058	1875514.504	1415286.997	1263991.878	2092702.094	1283951.747	17812186.02	1930512.59	971507.3975	1009573.095	1091589.97	975960.1467	1328587.761	2569051.173	1007928.468	951896.1908	1189569.587	1497299.954	2752162.607	2226755.313	12530240.59	2386575.691	3375215.48	4091889.676	994244.091	1187663.328	1906423.578	1353323.05	16522988.73	12679228.81	3195855.621	3516792.894	473765958.5	580839850.9	8325670.712	9390925.853	33247994.13	32871965.37	484204.2811	523694.1797	496096.4297	482997.189	498521.7445	25740272.07	26893429.4	25560070.59	27138925.63	23291225.47
Tetrahydro-5-oxo-2-furanacetic acid	253982393	307917800	128516537.2	159079002.2	127319440.8	207328795.7	86391767.02	108466415.6	98695877.61	104357322.1	267510793.6	234805025.6	107189744.8	152290945.4	119153262.7	155259325.2	67167336.65	167911772.6	83099942.05	107323474	188134297.6	226263159	278518021.2	392462138.2	201950444.4	239813836.4	187269045.3	308738605	35971677.31	56258361.32	86984479.46	92404975.27	72308857.74	72653455.29	57063896.85	56768041.9	143844137.2	130409729	153932606.9	191042888.7	27103623.07	7161523.369	22136097.68	17996387.91	19059552.36	474169388.6	355615391.9	295230245.6	275241594.9	495336676
Uric acid	325707644	341219567.5	225360996	72430689.54	256403968	337722264.7	198255937.4	296211664.3	504818473	327960688	507420455.3	24183567.49	282547805	203513065	230577627	337996841.8	276801673.4	358747625.3	204032079.1	209837735.4	248786014.8	270776451.6	448462237.3	39159069.19	348781435.6	336275314.7	344861441.2	358401574.7	271388743.4	303685486.4	202440711.9	197516250.5	295015959.1	304043578	145280512.2	161106880	238079632.7	216107487.5	108856466.8	109063276	632218.582	323327.8615	506592.4663	238883.176	470568.9579	353317879.4	334101426.3	424042790.5	432738000.8	448121178.6
NP-019374	150616836.9	148283249.7	331436999.5	325832047.8	543121083.6	510477353.9	425434201.9	365987173.8	94512817.39	72246456.39	229389598.3	216991265.2	509568744.7	472959127.2	328008158	307611972.2	97312755.28	80805969.6	81865920.88	68556151.39	423177770.8	363966588.3	112405297.5	88497310.07	208162954.2	181739438.3	430737766.8	425029652	159547499.1	144075220.5	58103356.04	69877372.87	147061022.3	137318862.2	528786235.7	481840036.9	65614902.46	70947393.8	249496522.7	216801143.2	1556617.252	1558735.716	1414927.882	1582803.21	1385241.128	169252367.1	170489054.1	180620796.6	172123012.2	177669733.7
Hexanal	191629641	187770560.5	244703804.8	230119247.2	129425083.2	101456224	315479323.5	247334712.7	263411661.5	223935109.7	96595239.34	91001373.88	95247249.8	95221158.16	164759717.4	134987697.7	106693195.3	97437986.23	143909451.3	119724308.9	247307827.6	210762370.6	182356179.3	157571681.9	198441498.4	182953324.7	505204987.8	535199719.7	247734993.3	252427866.6	319468783.1	311353487.5	241160494.3	254030112.8	294527244.3	314377830.7	306172188.8	277440650.8	373469350.8	353533270.4	505964.407	504810.0476	635335.7515	384023.215	400320.9479	7953151.638	7762624.826	7481930.383	7562635.265	7842900.884
Imidazol-4-one-5-propionic acid	197093029.5	196553466.3	302590651	282933905.6	269079966.9	272496933.9	236830958.1	264470586.3	308378995.9	261894108	249253132.7	220944383.8	216814014.1	221561643.3	353732053.2	336949948.4	219629392.8	253724004.4	255440907.5	261088976.4	268789817.5	294452082.6	195010941.3	195490659.8	227024473.2	223659477.1	276916415	260548446.7	251343885.9	268779811.7	204166667	232011495.6	488261942.2	464307113.4	530875359.2	141477177.9	274104748.6	117696165.8	125510978.6	131229118.4	1254974.901	629390.8719	1620860.268	960671.294	1049020.994	374257919.7	371719442.7	366252464	368928382.1	371186392.8
pro-trp	56508160.57	77959287.2	162145221.3	154647705.2	87965935.88	73340732.33	109458341.7	96697470.59	154498271	135011753.4	61351259.69	84406965.87	103420836.2	97314767.18	135198125.5	121016640.4	91511870.29	82934629.62	135990192.3	123526771.2	116325857.3	101385901.6	62595019.62	49972664.64	140072011.9	133127903.7	68529503.95	66460947.92	161142880.8	137342923.2	485187295.4	462164206.4	305346998.5	292500580	474055935	463941607.8	465617841	436286118.6	584951841	531238790.9	159437.3886	194575.4268	249534.1537	5615077.551	153683.7435	54534872.93	51591750.58	78004258.56	77429815.29	78363948.74
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	89107800.01	79218918.83	33151085.35	31400570.9	60052671.66	186543216.8	89526955.99	77863133.58	50701214.12	44799493.81	97236588.55	80169507.72	145416817.7	131817383.6	3853115.817	3582329.269	519342579	469083445.2	22366235.1	19482179.15	79557689.08	66402758.12	49088864.17	39938064.56	146542121.1	145948295.2	26645177.53	26154926.53	8881904.797	7269019.707	58492133.04	49571582.31	2588334.602	2354060.162	25041696.46	22903351.16	5218760.848	4506963.842	30997870.77	24119542.11	427895.1445	254431.638	404970.4591	252971.4294	401700.5594	43159273.94	42401138.29	43548131.66	43176383.74	44851885.94
N-Acetyl-6-oxo-L-norleucine	249222080.2	235211818	66200924.76	485693825.5	186204259.7	263639276.4	377704111.4	305527334.1	433312066.2	404673479	284006345.8	238848613.8	275837171.9	266839130.2	370197779.1	289444355.8	271733082	284900801.2	281717743.1	288315393.4	82510425.11	354471889.7	285455694	283330276.6	303831370.8	370910490.9	253546367	241204669.4	531248399.3	489988482.4	489183848.4	465813302.4	389978652.4	481989978.3	311347359.4	262388235.8	310408131.3	394695885.4	343520668.8	360393326.9	1395824.081	547424.4941	1756684.715	1003224.602	759138.9008	340982079.8	366522662.6	446390749.5	350478935.6	392824302.9
2-Methylthiazolidine	196831266.9	188275141	199700175.5	188908754.5	183966120.9	168912472.5	158950642.4	104021999.8	214440190.4	204561159	143237718.3	133987795.6	144849273.3	135306568.8	141492871.2	128162734.9	110467379.9	99576942.78	152810695.2	144749018.1	219543616.3	208324863.5	201383986.6	172246476.5	399465129.7	365773651.4	136062369.1	133644920	81284126.72	74887761.56	146595554.7	154223117.5	73822745.98	74636537.62	177528485.1	182272838.2	127179040.4	123542298.6	438013692.2	516053061.9	178266.6961	204222.5869	303699.0273	188772.2551	185032.2195	107904691.6	109096998.5	118766857.1	111357007.8	116644720.1
(2S)-2-Amino-8-hydroxyoctanoic acid	100099351.4	91655727.58	157768254.7	148228757.1	116090271.3	108672828.4	134328784.2	123949643.2	135784904.8	137890889.9	139169298	125864761.1	114707458	115395597.9	166726905.3	145918894.2	115329894.3	107393747.3	107846119.6	99355315.88	171455720.3	160431587.4	124820816.6	117457042.3	167258328.4	165296122.4	74130816.07	70331167.78	123799727	111772178	325468028.2	316491062.2	192543794.6	188752179.3	454188584.9	437629866.3	391781119.8	370455429.5	496359063.6	514529061.6	200391.735	278930.3123	208717.1424	217921.051	257215.5163	104255143.2	104147505	106802127.6	106967240.7	107021103.7
Pro-Hyp	246604904.8	232910961.7	78948351.46	478248042.7	181294381.8	260023022.9	371554903.5	298413990.9	422993933	397954728.2	281108253.4	259840064.6	274076969.9	270988722.7	378005564.5	284827872.1	269496973.3	279599448.3	279095483.3	286352268.8	77483065.12	351025676.3	305540083.1	300051041.4	307322564	363974718.6	260695775.9	249248766.4	514939399.4	489652540.9	489129070.4	486616927.4	416385664.9	473007187.6	325012610.4	257110221.8	358166515.1	394885698.4	371374859.5	384507172.3	1037353.231	233019.2616	1220038.848	477185.8673	485775.4598	339248739.9	367218768.1	454671451	355975468.2	396180113
N-acetyl-LL-2,6-diaminopimelic acid	144940297.2	139107133.9	132987080.7	167405340	176624658.4	193312393.2	170723213.3	140830202.2	228875749.2	205102530	90994275.27	139139501.7	8608366.485	154241083	171511833.8	155756339.8	146339987.8	154132137.9	163279090.4	156695021.7	180817597.8	164249156.7	177361568.6	251834640.5	239532413.9	225578523.6	166013654.4	171291011.3	161301065.4	162034520.9	16219495.31	15156034.53	11778715.66	457640289.9	11975839.49	10635734.13	175935004.9	525372858.1	18198161.47	31999020.36	235822.5659	161352.5388	306840.8314	204513.0115	245922.8783	176962005.4	174016855.2	183514370.8	179242756.9	188870751.6
Valylglutamine	246933158.9	232943132.3	69364329.87	477917356.5	179128959	257419365	370504013.6	297321300.8	416979460	392762712.9	280843207.3	259696817.5	279547974.3	261493524.1	376460577.9	282682093.2	268357796.7	278051214.2	274735594.8	277013326.4	76969590.93	351568499.9	303569087.5	297817479.2	298900366.7	365095171.3	259884891.2	247754723.8	504798168.1	479677633.6	480340602.4	458340663.1	403968742.3	467020042.6	300605599.3	276351857.5	330351466.6	375574231.5	288226246.1	344093629.2	1030182.71	237415.9718	1218958.919	485509.6033	491041.6558	340923800.8	370617535.1	446492572.4	344631687	385873877.2
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol	112677049.3	114801432.3	284397101.6	213434865	149219569.2	131081462.8	174776954.9	195716090.3	228826355.5	166150098.4	78503995.06	62669639.76	140507120.6	98978372.28	169205576.3	147839860.9	170034417.3	80729653.8	145237723.9	122646973.7	236851437.1	137210975.6	185792252.2	131426773.3	228943067.1	216376479.9	116286154.3	115827778.6	189671455.4	166735447.9	489961020.3	439077603.7	293261661.4	301245297.8	512037389.1	492822356.9	264922265.3	339879936.1	362229445.4	336124307.7	67286.84919	62970.7505	44275.45606	45805.4213	37406.3144	105686214.2	102469159	103486942.8	102907571.5	109839120.4
Valylvaline	98340840.46	88625259.44	155297771.2	145151811.1	113519375.4	106266059.6	132140804.9	120513984	132392522	136595294	137724539.8	124052095.5	112072907	113759060.7	164538020.1	144420439.4	112130378.1	103675500.9	105767468.6	98204256.93	167141019.6	156793517.3	124054460	108828757.8	163140356.5	162784649.2	71965378.66	68286861.01	119340007.6	107211340.1	253264571.2	245730247.6	178427173.5	178118022.1	422241681	407301803.4	324969322.5	309725507	475569493.7	493188158	113409.3041	93041.08455	144631.3606	70061.67328	85139.00104	96899801.79	97091120.85	100054187.2	99641898.22	99674441.26
4230434	81787557.5	72747423.27	140750145.1	126230201.7	93964773.58	93083397.38	96435611.67	90506939.51	105913252.6	102916276.4	89242504.23	81676228.15	92170001.88	88787363.24	113399411.4	103742920.4	88330091.23	79772940.11	87911849.7	84858270.02	119524706.5	107710935.9	115643283.1	101619981.2	130291795	142953906.5	92635197.92	89710499.42	131711908.9	126088016.6	438763057.1	409110849.8	321376991.6	326373550.8	476845010.5	483613203.9	3353319.828	1787707.281	458275621.1	414871013.6	1217407.047	1323109.388	1078685.048	1210446.733	1119807.024	113437126	111953078.9	117996800.3	116980493.7	121301875.7
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone	98416774.91	71380480.2	120419364.3	125171615	73362992.07	80169632.38	147262531.1	147944628.8	163594147.3	154825965.1	80416723.53	77715673.38	124323114.7	115386905.6	82928812.85	71361178.99	85118254.12	78016541.38	124850146.3	122993940.1	152946179.1	122175125.6	98527218.29	81226344.99	179225961.4	186550136.2	140220636	141324150.6	141811325.4	120796268.3	352859399.7	315524484.4	506816870.7	485250130.2	398215684.8	413362422.4	276218677	232893450.2	331692129.7	297045902.2	5107283.302	5504276.712	5826440.118	4410093.891	3778508.724	72809494.01	76175886.24	76272724.01	77843321.35	69331046.62
5-guanidino-2-oxopentanoic acid	167888774	165747455	220527970.7	182300587.8	204275580.8	186079037.9	185868193	191903963.5	268500811.8	236201005.4	235748463.3	213871168.2	176211785.9	168518802.8	210118827.4	196253668.7	216407965.2	214474054.7	207686158.3	198148665.9	195776794.2	152534495.3	179707977.3	183169494.1	242387130.9	247436881.4	193790575.9	207021031.3	216402258.2	210258795.7	340607324.2	367908571.4	406393594.9	380470189.6	365367755.6	357197652.6	467406999.3	490269978.6	477934707.3	485383311.6	222643.164	126536.274	183863.8045	560838.2726	607852.9624	190646493.8	198841473.5	204822881	178987409.5	188461767.2
N-Phenylacetylglutamine	43038138.5	41186978.97	56186657.05	51193397.03	106116995.8	92989876.49	79306934.92	79150373.8	105733656.9	95034768.23	137450212.1	117139892.7	85219207.44	79793169.54	35111594.87	31320841.13	133124405	122545941.2	49346097.16	43522814.02	119117074.3	104993751.7	58666130.24	49665119.14	97692542.52	96032091.67	69124856.51	66970270.92	60411720.5	51137311.37	479929193.9	452116157.5	375469103.6	363946657.6	456022224.4	464834542.5	459284109.7	394707011	327694421.3	322177314.8	531922.8517	544752.6079	534521.9675	48672.28631	519388.4906	89851897.04	92683043.93	95008121.97	93076123.25	89252547.35
7098783	74617257.53	68830646.86	159095587	126248877.2	112939355.9	83012063.18	115704068.9	102770667	151271044	124674946.5	68040656.27	70806973.03	136759693.5	121759195.5	95125537.3	85592413.52	93133626.24	84530703.66	130732219.8	116151639.3	142732350.8	101405956	81010410.43	65799403.75	138236600	129617802.4	75352699.87	74882101.09	160916117.5	132230377.9	453010930.1	435352578.7	297303390.8	281237068.9	543454173.8	522824174.9	189826942.1	178644046.2	240095499.3	225973335.6	319369.1816	61431.78904	132403.9027	279713.7789	254304.6279	68835808.91	65438701.97	69932970.92	69707561.73	75212480.76
Piracetam	115070118.7	119540467	155400100.9	166289114.3	103132412.1	122617753.7	168165568.1	140786572.3	162653631.8	163276005.1	157669388.8	157715160.2	124743141.5	105907418.4	114719846.3	115184697.1	128960401.7	138672238.5	85163702.49	79114793.41	196347745.6	179211754.4	18054075.09	19037642.28	123414658.8	183237234.4	156182712.1	168263719.3	264815339.8	223932701.3	440878368.8	467103524	372634462.9	465013092.6	434881324.9	412738289.2	139035720.8	338732987.2	286796839.8	262886137.7	1219347.156	1092124.758	5451369.123	1959866.935	5509192.248	171924521.1	162981684.9	159751661.3	130901985.1	173137224.6
N2-Dimethylguanosine	55907380.06	52086707.64	113391291.5	106494721.4	44850608.06	39506734.37	66532464.15	63596876.08	163351400.6	132051121.4	75854232.95	66213161.73	74509441.77	68847072.67	107736234.2	95109308.52	58252726.28	57743092.89	118649779.2	112415135.3	79600927.35	71401742.51	66267870.82	54270236.84	155372455.7	156780422.2	50054319.49	51884118.77	120855714.1	101994506.9	332627326.6	314589906.6	262564141.5	249657384.9	333460428.6	325873333.8	288418352.2	259441078	524095905.1	476825736.1	30098.11155	35449.00529	58670.20999	28395.92953	29798.01481	67826359.39	66114725.4	66250746.7	65458715.82	69725762.12
N,N'-Diethylthiourea	52463330.77	51337305.12	63321484.55	61489323.02	24716654.68	22030328.58	55066446.28	50343544.77	38966022.7	31316182.89	19898775.85	19059956.27	27013821.61	23867063.16	27964205.37	24582138.56	14819665.89	13455470.72	27506286.33	25527505.52	54376541.42	47327518.21	27208740.71	23252894.17	53750143.56	50139423.1	484171716.6	488233005.8	35179704.77	27410657.13	57443826.47	51305582.86	41659884.78	37262721.71	71397641.49	71837506.47	49188960.63	46044915.36	66050880.81	56999378.54	65566.46012	87929.43056	81232.33326	94650.4427	62514.06888	7134253.77	6991387.449	7432273.576	7521578.91	7608010.438
L-Glutamic acid	88422156.99	84015620.76	76238778.73	135226923	106331061	111611944.9	105809634.2	134038024.6	135825059	123834178.8	79526505.77	79756512.14	109062447.9	117587439.7	91441883.81	110307170.2	48162205.12	69691334.33	131644631.1	134133077.3	75892917.42	120075069.9	96104740.7	97513966.91	71424058.48	64352669.79	75870914.55	85221952.86	121073480.8	114858771.9	55630652.43	60236767.09	41389443.61	60051013.88	24575132.49	36684803.3	61773593.61	84885056.52	27206198.6	21837387.61	3510289.696	1925133.494	4871286.633	2308269.474	2769125.155	408479097	370301907.7	427503479.2	473453818.9	485162503.7
delta-Valerolactone	44632695.15	50523020.34	141550151.8	134962841.2	58639242.62	55356654.68	99636029.34	82759872.58	100630268.9	53345160.23	55627446.37	32358503.78	83239705.6	44701014.6	55798296.97	72974909.28	74671439.1	68544324.54	50631050.79	40556400.5	100767956.9	89281945.76	62687850.07	58791603.18	89635359.62	93154615.98	43150945.36	43874439.06	105271099.6	92938340.26	374255412.8	468089223.1	296291432.5	286107698	364597309.4	322276527.9	141252575.2	220404892.6	245108165.8	160873291.5	1256848.635	1286390.399	840046.4594	2079506.072	1234936.585	43316354.18	40420847.79	64948343.48	42344963.52	69768537.88
2-Hydroxy-2-(2-oxopropyl)succinic acid	12449760.32	5343305.995	20288935.42	21950573.53	20887679.02	16288389.47	15354921.31	9792132.679	24140026.11	10350203.37	242804960.1	278679190.9	15738337.74	12010865.66	18246807.31	9168634.078	16390874.48	9131893.588	11498629.49	8768497.107	15317277.73	11852041.78	422352815.9	424405676.7	15076875.65	8944287.507	32268502.55	27711103.48	12218560.04	11543372.9	21980572.45	16928716.98	27383419.86	28125483.9	15229518.35	17236222.98	16629033.19	11577881.54	14261259.7	15438394.34	244288.6157	219484.4301	319552.5941	248519.1084	217163.0821	14708696.86	14268121.88	13312481.64	7848392.303	15671985.67
(2E)-2-Octenal	56308201.29	50449818.43	121727671.7	121654821.7	104539129.3	95586094.99	78345576.36	71523462.61	66631528.72	53258941.76	32711308.96	29034312.49	100925824.6	90646544.43	80428578.12	74408185	23897751.48	23660805.98	61492605.45	57694653.78	115244701.4	105614339.9	89463620.24	77266892.94	117901531.2	114583394	31645210.07	35680776.59	80668920.92	67440801.22	119858650.2	112120123.3	196979685.6	188017044.4	431669316.3	430177666.3	83604849.94	63192387.86	132301261.6	131061040.7	1467597.898	2160450.469	1425581.569	1967274.496	1509789.455	16577959.58	18103480.5	19877410.71	18073673.44	17082137.08
Melezitose	209697984.5	187896251.9	232095338.4	197699128.8	207368003.1	185374781.7	228078281.4	233656049.4	330353994.3	262649629.7	126346887	140856033.1	198012322.8	204349174.7	209562197.5	183530156.7	155221685.2	172209186.9	217779398.8	227700090.2	310544329.3	255339286.3	201511757.2	198667379.8	447441121.8	449384575.5	146699446.5	139977708.5	77998010.14	70716733.06	223691834.4	225025608.5	118108571.1	137279782	286382977.4	253561909.6	222634293.7	204610004.7	323050461.6	396504153.4	663118.219	412064.7642	930655.2265	500354.0031	408616.508	173120287.6	169429642.9	173964372.4	160747005.8	181577442.5
Isobutyric acid	148320781.4	137769418	175333139	159628436.9	82445638.02	73119135.83	142960268.6	128564565.8	104601535.7	96563984.81	63246180.45	57793779.57	70624831.99	65130919.59	74769393.85	68136138.82	51672240.95	49595615.76	67799821.18	58712701.06	168556224.5	145244670.9	126583892.8	109837604.4	127693898.8	118323972.6	428095769.2	443289269	157956903.8	135313661.9	135954642.4	121248192.7	123258286.4	105193813.8	123424640.7	114643236.3	121851677.2	110433231	118867069.6	115515958.6	974018.1763	931354.2954	1055228.717	769952.5125	849513.9331	3078330.073	3244046.899	3362660.983	3430723.758	3075095.1
Phenethylamine	15709273.38	13602276.57	28989782.78	27977072.78	20744045.77	18758405.8	27721921.13	24390972.4	33998656.66	26176600.66	108172340.6	97765931.82	132504715.4	116998757.7	119521416.1	100275497.3	89694317.13	83528074.15	135956338	117361394	26512574.11	22908537.36	16104166.05	13683412.55	29936682.18	28385397.42	14866910.31	14451931.24	29944826.98	23411852.42	115564725.3	90052824.31	354023606	323768827.1	446365975.6	120376214.4	66731677.54	62984034.56	154296655.7	146336743.9	72810.57412	79544.19553	104499.6472	80734.03577	81403.32141	14888010.28	14914722.54	15123301.75	14852976.48	15073832.94
indospicine	309899001.7	28521946.16	47624125.96	43532929.55	14826008.34	13322060.47	63651000	72460086.37	107362788.8	65000811.37	277757054	282846363.3	6738102.875	14497328.99	17309267.43	113535048.9	305158686	218136279.8	8465830.526	5652834.766	27324425.83	179009637.8	290390998.3	146740895.2	121543200.7	118097625.5	126285749.6	114074887.9	16023532.28	162205602.1	473217061.4	523114118.9	227394058.2	227467027	218483336.3	216514509.1	219748497.1	170123897.1	147313877.4	127836788	78630.18825	285160.9674	104139.3178	100539.3127	74030.56618	143712987.9	134168088.6	138242239	111608176.7	141277344.8
2,4-Quinolinediol	120964037.8	110250124.4	77713718.78	74488656.56	88635781.84	75233233.61	87418673.79	86046500.14	132757518	114218866.8	75398947.12	67440689.62	82562831.47	71139490.32	136429294.3	124123150.2	133682301.8	121421156.6	140478935.5	131450250.7	78009804.87	71751783.2	142654267.7	120691159.8	89179039.07	80392337.8	75929314.11	72878123.07	122179738.7	109939050	180438773.4	177175756.8	303948273	283595248.5	194393445	189394453.5	183163626.7	168002727.1	458888088.9	444085157.9	499639.3978	427599.4074	717639.0682	477091.367	524507.965	77757700.72	76095086.53	80441649.51	77478185.91	83631747.13
N3,N4-Dimethyl-L-arginine	32213103.41	28719223.3	96955245.85	78140440.42	75478894.54	64783213.3	81904355.63	97182251.62	83487778.41	65050935.2	63829395.33	54631032.51	87559541.3	84355370.31	70039111.2	63900061.15	47478152.57	48806569.9	45622303.7	43195800.84	160716231.6	133027254.4	53195570.84	47096433.68	85960096.94	86704654.75	49090662.16	48636806.28	103258801.5	99716922.27	248719730.4	244770217	159627900	173121952.6	447482577.4	427207885	119897263.9	129177399.3	174553514.8	163672582.4	132054.3079	62127.71889	173989.9728	69194.9536	60475.26591	78454367	79150889.23	80676716.25	78561247.22	79286462.9
1-Methyluric acid	214010114.1	200787182.6	294212762.4	284403392.4	255275941.3	219566377.4	223903510.4	201864511.5	281419453.7	235286566.7	211043176.1	177625240.3	204496848	109701897.9	184701674.8	166236777.2	190756806.4	182257508.7	184729017.3	169423975.3	265979043.7	237119581.5	233106284	200017909.6	298776931.4	287500426	212907225.9	201842608.9	283377560.7	249029896.2	427707005	351503635.5	428528009.9	410212108.4	463932446.1	407243043.3	418647689.3	375939296.5	374152200.4	419631498.4	748032.663	102386.1938	1026837.098	142304.3945	667881.9832	161985952.8	158237436.8	165157385.2	162170634.2	171697243.9
Panthenyl ethyl ether	143493222.5	132552866.9	168449239.2	157087819.7	98606090.14	88376373.58	159581615.7	140372570.1	118507281.7	100677143	102756333.5	96715016.84	95138183.08	86996345.96	107375424	92809740.87	94422791	86795958.26	89682416.5	80583320.12	178189211.6	147812303	128268542.3	107734287.5	126552739.8	125676024.4	433769093.9	417556872.6	162718267.9	131604616.1	147238344.9	142969206.9	140167280.7	135237141.6	146223983.6	139835667.2	158946756.4	139004613.9	157514635.2	139574351.3	321295.6898	383041.016	419675.1624	380297.9158	282503.7467	1260211.338	1326175.016	1278952.035	1273385.594	1138991.591
4-Hydroxyprolylleucine	52449049.39	53314697.56	123063456	117490949.9	56926183.28	67121796.47	62157863.68	63069813.79	101747386.6	83686401.47	33427969.37	63877007.61	98664422.69	103466272	58579609.14	58677956.84	50956830.86	61012185.92	61783702.66	85297657.66	117964765.5	117619489.1	572106.5079	54522300.59	119897879.1	112441149.9	76159767.22	69976599.23	115400823	97139918.88	361657828.3	370949728.6	172240486.5	218304013.6	451020633	451705937.2	226608655	209949302.9	299624628.2	263336186.5	78481.37616	59833.78808	93295.52495	45147.79732	48139.91655	78207222.59	81977812.42	77330821.8	76862313.37	70530276.85
Diethanolamine	110551839	98439370.73	94781362.75	86450247.74	49711906.01	47340433.84	102348604.8	55521071.36	39702368.21	81651968.22	124076228.1	111429641.7	54642515.43	52526064.49	104041600.5	89529947.34	75780208.34	78880829.31	76151305.53	66917665.09	108240244	57165920.18	121004052.9	51625204.09	89397477.63	88705805.34	52404649.87	51737149.27	64744447.09	87050864.03	252527824.5	229358062.5	216283491.8	194216370.5	276136785	266819827.8	395582964.6	331356907.4	230153751.3	194910544.1	14496390.86	17236633.18	14686739.65	15753866.46	15568256.25	67298320.2	62051152.68	57034790.58	69430512.5	67831240.3
Metalaxyl	10698694.21	10499688.72	15077855.88	14506718.97	34726059.22	29354147.96	11670925.68	10067376.46	23956371.86	18889772.34	153369942.6	138196173.6	12861526.22	11758707.95	12467270.88	10594224.23	66080731.93	61594447.1	14961492.95	12346099.41	12123311.78	9996256.343	13522456.63	11122448.85	10769865.25	10116687.3	15897961.2	15235274.71	25687368.03	19823213.12	411172133.8	404089704.8	412371845.3	373214691.5	123163934.3	118461494.5	138031672.1	130723571.1	87574330.94	82168560.9	145956.3611	27739.93894	125238.7879	197673.9365	152153.6872	24494953.19	24037232.22	21881052.01	21348687.97	23220040.52
Edoxudine	56465713.28	46419364.26	163391473.8	155680584.3	126507507.9	107133188.1	122458323.2	109959184.3	177972682.3	126957917.1	140852113.5	93889483.58	151721818.9	124370830.7	144542605.4	122804956.5	97078234.45	59689859.96	146514767.8	145017263.9	124644187.1	96894704.36	92307727.78	74302237.61	181802991.4	163747673.1	97122965.97	91434069.24	118066256.3	94814190.73	399815254	385855380.5	319364753.3	292997573.9	423979016.6	362727011.1	312367013.2	303367352	353682829.8	402953403.8	172763.1412	190200.0135	223663.9231	179826.9454	158485.8808	89256346.88	87734961.26	79868484.13	91448350.96	82989604.93
4-Vinylcyclohexene	43519458.51	39216639.24	106491267	107856152.5	90676372.04	83257364.11	68030806.72	61914046.65	55865016.9	50859806.49	31571830.26	26867313.25	89880115.32	79736099.81	71525601.93	66068401.66	22615428.56	22151110.12	51557318.19	49362884.92	98004390.67	90995409.14	75201738.62	63441879.19	101455754.2	98941193.92	29952250.42	25330973.06	71342570.92	55941457.55	106700189	100872028.5	174788714.6	166005352.6	382525687	380700802	75207677.09	59610211.03	112631001.7	110568622.3	548451.1477	677497.5467	615086.6969	805489.5515	626626.9379	15148306.32	16430318.13	17931334.52	14651784.72	15319009.01
acetylserine	210814598.3	213934638.4	338584672.4	296371019.1	281446646.4	286326068.2	255690692.9	281308985.4	320528790	283146967.1	266724961.6	235572800.5	234841287.1	246027774.1	379787182.2	344802208.1	231621242.6	263953741.5	270941243.8	274353592.5	286080835.5	314727145.4	220824257	143657469.8	327712161.5	132180531.9	286426142.7	270749114.9	265478907.7	297168068.3	232899474.3	263920463	31570689.74	26991417.58	49985364.85	59946676.99	298500341.4	247492622.3	133049659.3	165469857.3	1611181.498	632081.1065	1859544.092	992990.1379	1138201.966	406949075.6	407891125.5	402404608.5	26463501.49	400319202.6
N8-Acetylspermidine	81656058.73	80506724.94	156537517.6	149072368.7	103762592.1	85427366.1	86708685.1	89726438.6	170028246.8	170566125.9	103271740.1	92257109.29	72343364.41	67423631.33	108714252.6	103215194.1	116618137.3	118274776.3	73356250.05	70390115.52	146975209.6	121226734.3	107251155.9	82550134.09	165408953.6	167563195.3	89627321.56	95778608.18	144077795.4	119583965.9	405352081.1	418206082.6	199088028.8	179954468.9	363057216.3	363979497.7	340265456.5	335601530.6	286451565.4	246869234.5	43422.0389	39572.95112	61952.02511	40418.72613	42502.15541	127046619.5	135494032.2	132201723.4	133212521.4	115223455.5
2,6-Dimethylpyrazine	99664902.19	99276222.81	222103451.6	219102452.6	115361070.4	93827957.25	134828406.8	136564793.2	155594967.4	148135843.7	67948674.83	49664859.1	117389172.6	100762889.6	117951790.5	87921589.67	87850238.38	98114952.44	95611846.64	91906090.5	158999669.2	120203446.4	157128056.6	111138156.1	129642679.4	115148227.2	145004646.8	148739189.6	207049255.7	182005289.4	231145938.3	236814228.9	155449520.6	116925185.9	408203482	396708321.5	192561916.8	176170307.4	108448394.6	153340830.7	1473014.704	1383240.719	1512811.453	1409380.476	1429541.952	139669312.3	141522225.6	146179297.7	141748474.6	142581056
2'-Deoxyuridine	26956983.37	24623140.63	27708976.36	24071990.75	1802635.288	1606187.533	33769536.17	27087432.55	16178409.51	22204610.44	85727781.81	79707670.11	17084591.46	20304750.37	28637023.31	22295873.67	408711035.8	391682811.1	22458730.25	17688070.62	24304334.63	19804093.78	31712312.73	26196424.03	42036403.21	34354034.45	30130242.77	32068846.82	31407707.3	25634749.37	37655747.75	35437586.87	13679697.56	11285011.36	48251970.01	45006478	48227860.33	42843731.33	57968921.02	50474140.47	478297.4708	458194.3501	516122.3655	446558.383	468377.4956	21592201.62	21237485.02	23058733.61	21953129	23643248.4
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine	40681959.63	33793147.83	96654317.57	88466483.16	56860919.04	50197911.36	67780324.37	59362594.98	120878624.7	108594825.8	69085183.41	64891057.27	63016067.19	55132446.62	64942718.44	60532519.53	57173662.23	54438052.83	79433546.87	72305053.52	80623984.99	68230358.86	49153400.19	46757282.06	127816297	128760558.4	50104823.67	49931963.01	118789422.3	101126356.1	382879019.4	352456392	378494020.5	360215800.3	314915365.5	315951379	280977916.1	250632009.6	444738846.5	387577424.4	355490.2084	636867.3394	513104.9852	631418.2262	546364.5763	64657039.55	64805462.28	66168608.16	61863456.67	66012158.79
2949	4775278.275	3344784.158	117511629.6	119374413.2	8348824.873	7926902.753	29090034.63	14493534.02	12536649.68	23984948.5	1060255.58	9837852.734	92415128.42	79162671.15	7101468.21	6169255.952	3568889.537	3977869.003	7493358.985	7348463.005	119771588.8	85197413.49	10977464.66	8879509.234	114533464	105412457.6	6558383.859	15129495.42	110697291.8	84352786.83	394051492.2	349544879.3	22857153.61	20378155.21	434924732	431440750.7	3720172.4	24603794.21	24666647.39	32454165.21	59915.154	51319.35048	69879.24682	52419.47274	56582.03103	32147049.02	33159354.71	31129539.18	27727035.29	30029827.75
N-Acetyl-S-2-hydroxyethyl-L-cysteine	113207313.5	115690201.8	116925828.7	119941451.6	87656300.97	131973075.1	102471229.6	111829723.4	92322585.98	103404157.6	137440829.7	140216364.7	121760083.5	126206885.9	184403803.4	82416135.68	89392050.89	93998876.61	103588384.8	101664923.2	343412510.8	162978340.2	176357363.9	156262974.4	164913304.4	144179662.1	62551909.18	66240877.21	94077974.15	138313427.9	356006620.8	343530373.3	220294715.1	123934810	343421695	362082827	345222053.6	327905222.5	298983006.8	309134014.5	207491.5114	246688.0398	141028.2589	176746.6962	156790.6572	98366234.87	93068873.35	91683290.44	89207723.25	101036852.4
5-Hydroxy-DL-tryptophan	99913260.14	103348122	176640372.5	159923908.3	150950884.9	129672772.4	176990857	139157205.3	152364804.9	135204163	185166294.8	177496922.7	171661122.3	165873197.8	192152425.1	148645147.6	180381551.5	152715334.8	167846081.7	150245719.2	138814553.5	122871292.7	102545011.1	91207374.4	141392348.8	155179847.8	87006240.7	95359560.1	133408272.5	125536401.6	339866543.5	400185930.5	195150008.4	300415588.1	363782684	381636728.5	374804074.2	351669855.4	413956022.4	420991343.2	236188.4632	196169.0318	220472.5113	193900.6339	231523.9156	82918957.74	80468866.64	81787400.89	81359066.08	86596118.71
4,4'-Thiobis(butan-2-one)	62434459.86	57634511.33	125368598.3	125299350.3	73890503.28	63169076.1	85703240.53	75597298.59	100467074.5	62201791.86	85585233.53	75878762.96	77821501.29	69254280.21	160743218	144174285.6	79382533.29	73114068.37	47725439.46	42115601.98	106386606.2	87473000.54	70271364.62	57549589.59	123931587.4	119380927.2	62613757.46	61220239.9	152446578.4	129711804.9	340127967.1	63527058.38	201531302.8	181426195.6	404750626.2	80633708.91	264106263.6	236776899.2	68976813.87	59009926.88	79392.05434	63130.49807	96889.83446	80503.62324	143304.1857	60957911.18	60811294.35	61549621.76	61236717.84	61834698.55
Biotin l-Sulfoxide	1780624.343	1652443.831	1459123.527	1430282.749	573464.9803	558991.3392	3779557.713	3467605.859	2258523.661	1822472.804	750314.4045	581734.4883	2588016.872	2008534.048	1339701.422	933621.5334	1316343.264	1280763.482	1284127.512	1727804.599	14084468.85	12478612.57	1498178.025	1279691.815	3793810.61	4143750.187	637458.2924	577866.3019	2242488.049	1776758.808	7057071.435	7126506.744	5266728.793	4262577.621	431242534.3	418239448.5	5668428.413	5839541.203	10766862.41	10733474.06	132450.7658	113244.8466	163665.5688	120781.1482	126924.903	12006527.06	11998708.07	12111965.47	11671125.44	12150860.6
2-Acetamidooctanoic acid	23746184.34	23377588.74	40365320.27	38486439.17	50566043.56	27659742.61	60139337.66	60778696.91	105879636.6	94604353.84	30679527.9	30340555.43	40198523.56	41431790.35	31038069.37	24688438.77	42338184.12	29035981.9	73589573.46	69300089.29	46217180.24	39250175.64	32422658.34	27909622.24	98623651.49	101252372.1	29584455.97	31701490.69	57761999.43	48322713.02	241012758.7	226567267.2	422601753.7	398666696.6	264107875.6	262065924	189743299.4	170620431.6	253004554.8	235465186.3	245416.9792	147203.9693	144231.7739	170490.9976	182877.5199	39186335.77	40690395.85	41998760.17	46899254.52	37526612.21
N-Methylhistamine	96279669.31	96204403.1	215989240	210973795.8	111527379.2	90216182.78	131109916.1	133145396	151117120.4	143823239.1	65918376.89	48127420.14	113386129.5	97523093.36	114580628.6	85538647.82	84919452.08	94832365.21	92701038.24	89649005.1	153843252.2	116543906.4	152653515.4	107178111.5	125907608.7	111286036.4	141845990.3	145310669.3	201690805.3	177424702.3	74915905.84	227091403	154608713.1	56350340.93	394474442.4	384854406.6	184785555.9	171849452	65061784.71	149083981.9	1817744.466	1780540.579	1181982.115	1932956.402	2121624.597	135907437.5	137554756.1	143056610.6	137872557.7	139849667.9
N-Acetylimidoquinone	41038460.7	38141972.27	125119436.3	120612178.9	67356785.55	63813816.52	95344549.52	89914945.35	160908903.5	123382623.3	58836674.47	53281251.04	103043474.8	105648528.9	80359166.55	70881712.3	54364994.75	50160819.8	114099253.7	108146369.1	113745954.4	103259344.6	56792503.9	52414119.98	156216010.3	151195590.6	94828985.95	99305337.9	134747731.4	114552137	358147295.3	330514271.1	400369114.5	359838976.4	326118118.2	299351566.6	230206109.8	230985603.4	271457396	244827980.2	153069.179	422012.8773	92426.54775	368714.2365	669810.5507	105580407.4	105218511.8	112710482.2	111851202.3	112707241.6
Ethyl 3-hydroxybutyrate	135754103.4	118112756.8	177306894.8	159971726.4	165158045.3	147850990.7	135618313.7	131952989.1	145648962	126520963.6	114297633.4	104953496.9	171613856.9	155371079.6	121726549.9	108549978.9	128274009.3	124591742.2	169235468.6	153427835.1	166098610.3	152828642.9	138281532.6	126075546.6	193056140.1	184372452.7	113798642.6	110609548.1	166268700.4	142715380.6	315304955.8	284476967.2	345149721	290217594.1	410196975.9	374653552.8	275531738.9	254644525.3	359175062.1	326807908.2	2755487.269	2129469.678	3487022.288	1961193.365	2411575.355	96130166.91	94135032.3	100927302.7	99863783.66	104107050.4
Otonecine	39701068.15	39193297.72	87463268.26	62063228.66	137367886.8	140289825.3	44689672.45	40279506.69	67780958.31	65726277.3	175209385.6	176926916.5	39379217.68	37017589.97	52842429.86	73309330.96	69736003.32	64597402.01	45680103.21	59358156.2	79685855.07	85932293.21	1098073.248	66963613.12	115106156.2	118978247.6	154195498.2	161627264.5	56601985.38	70778053.84	269873397.1	242794739.2	260918930.4	281184804.8	240510942.9	236334794	340481747	329374117.3	287074124.2	395051206.8	71525.60556	93884.69527	173795.7095	90171.26306	103025.7995	79880688.99	83390015.56	86510930.47	78132085.85	79520305.64
MFCD00025555	39282384.8	38823813.62	86854423.33	61336454.59	136840825.8	139728302	44181607.6	39873716.11	67139629.72	65204872.99	175033266.5	176512871.5	38479035.76	36163679.51	52175419.02	72777065.21	69350635.51	64147861.75	44863340.52	58861913.89	79208565.47	85564695.84	760056.4011	480688.486	114681012.5	118584892.3	153773915.5	161183662.3	55839114.53	70155685.14	266064691.9	239774654.1	258969859.2	276939207.7	237769953.1	233057476.6	338068659.4	327702602.6	283712131.9	391755657.9	42196.12072	43522.23009	65987.93826	75280.44295	44100.29274	79540598.3	82918362.53	85622470.45	77290504.68	78902128.48
N-Acetyl-L-histidine	131978287.9	104509721.3	299086411.1	286844059.6	137722096.2	17220237.51	170531349.2	20718870.02	222803981.4	200662339.8	136784718.8	126536882.7	169480509.8	156992667.7	224348983.1	237492501.9	161047247.2	148737618.5	156357020.4	156045458.3	220879056.6	188954121.8	173280994.1	150057011.8	190695717.1	237564490.7	99904162.15	101413158.9	246825182.9	197137431.7	387060931.2	226374321.4	166317086.8	185949547.6	204589488.5	370922448.4	309991160.3	282413424.1	185270223.4	212469258.6	439736.0492	282551.5522	701686.7671	296533.1257	274337.3169	163551080.7	159691433.1	163844130.8	161443831.5	171598042.8
2-Oxindole	620421.2944	51753292.02	89389793.92	92338401.74	91364386.37	82466953.94	83279149.09	81396435.34	114802064	101270812	79632707.11	70067986.67	86311386.87	79210975.25	49660818.51	47168510.52	44533506.44	42906444.6	79839138.43	74135570.23	109007379.2	101238365.8	51169286.57	53192262.11	138046050.7	124130258.2	89074841.26	85749459.31	195338007	163025076.9	255807106.8	224576135.9	187161747.7	176981368.2	374203313.6	395056963.3	138500886.7	138796847.8	147990670.3	167223374.3	35157.83072	149654.7324	709812.8088	187453.5324	339840.6194	72080898.75	72467759.29	74560347.67	76722456.76	73478349.14
d-Valerolactam	13874055.42	13057877.87	77000244.63	78245059.76	9851282.604	8838689.934	12940148.54	12066269.22	28503690.72	21316518.32	17268456.34	14693375.08	15918743.27	14675740.41	85968554.57	74315662.49	15651138.09	14134918.13	22996354.49	20684634.87	21372923.71	18055125.23	18474768.57	15724864.02	32287663.39	28943597.25	16169588.97	14592817.71	75258122.95	64072003.23	381474021.6	353131857	209791478.4	200634177.8	275704592.9	281192331	185554991.9	178657731.7	358690774.1	344933812.9	566844.8346	1143955.26	706632.7106	1227154.211	1306179.377	43635338.92	43206504.11	44003510.07	43771774.57	44849513.8
Mevalonolactone	23558202.58	24050978.44	115386411.3	33618922.19	28115140.03	29734373.23	33537674.73	33176647.49	36066002.44	41429456.53	32962061.13	38552144.89	28487234.57	36515695.45	30519088.22	29309049.58	41630027.99	40060528.19	44474561.31	45632647.6	112790643.6	33731307.37	35335831.25	31120291.77	41513766.52	47410251.09	13010186.98	13514945.63	139325432.5	20105021.18	376930415.6	329822470.3	211756479.9	163505140.8	293516280	308312040.1	243578995.4	216387613.9	234878758.5	277061361	2660919.775	2123399.653	1826223	1491071.585	306513.4936	11406493.56	11350421.23	12172149.07	9721230.291	12318498.64
2H-Pyran	7894227.677	6973848.267	10600107.45	10779570.68	11161844.88	9092942.31	10720554.54	10302812.68	12363264.04	9429676.572	13490664.97	11583614.49	13335286.6	12373564	7618803.199	6706170.083	9042933.748	8249355.402	14538510.56	11688439.48	15213196.37	11481616.49	15193887.36	11630733.76	182791502.6	19320462.03	12447992.77	11867350.12	20280845.42	8831536.794	24795162.91	29985056.14	39766790.84	38157751.46	355393245.5	56757083.6	19095200.6	19556279.53	41875502.37	36871160.8	2845090.91	2475336.045	2507477.731	2839735.219	2851975.535	6909882.084	11876718.29	7177112.636	12526324.59	6968129.175
PEG n7	90066582.08	86180803.99	67047363.81	60305153.07	31915835.31	30785430.33	45876188.08	39857863.35	48740250.9	40313085.71	36833737.35	30796434.71	38275231.04	32616106.27	46201376.45	39072855.62	48106273.13	44459875.07	43793870.57	37905171.9	55198482.92	47338684.12	39628686.57	33450994.66	53502100.34	54939130.03	27598886.2	28804813.43	143094054.2	122634829	370415323.1	300872382.5	129095860.3	122524949.5	285866723.3	284151016	103345122.2	101259245	152805876.7	160297957.5	14047444.11	14422559.17	14256569.94	14558652.62	13586658.31	49981355.54	50171884.84	49325901.9	50522979.53	48961563.26
anticapsin	75662785.09	71100513.51	65762972.27	88708450.4	94485311.47	53327848.84	99971599.72	97666954.92	93526867.01	112487823.4	59974014.21	49548992.92	100890462.4	82962992.4	73631817.86	81922712.63	66625895.31	57861633.81	95662365.03	82002989.61	116405422.5	103108822.2	83554130.62	74791773.81	110929227.7	106312471.5	89967739.49	87578221.21	87814241.67	52824625.23	78130891.71	194946903.2	110526325.8	117497810.6	155835845.7	334933588.3	259024743.9	157343999.8	384080106	180257468.3	404168.0417	139219.9887	155030.2022	134445.9023	356171.7032	55877442.01	52318128.58	56784535.64	61127537.68	63468303.96
1,4,5-Trihydroxy-5-hydroxymethyl-2-methoxycyclohex-1-en-3-one	66166588.4	61121745.31	63092141.17	59064663.4	82403643	73646309.12	64249350.11	57251356.23	71715560.89	63736250.13	70381053.7	62799964.88	47310105.34	43335441.71	40215951.28	35155174.01	100980346	99091817.69	46191043.53	40910637.37	65775969.01	53620131.29	89800749.11	75898602.52	67228030.61	67292939.33	54015805.81	53250634.18	61192395.2	53507925.7	151101084.5	138814090.7	286263825	268098725.4	38870964	104200580.7	373393352	337469589.7	35067870.41	99376110.9	391577.5414	367055.3273	351136.2308	144897.8341	516319.9671	21765281.03	21548222.07	22080011.19	21821486.81	22501929.13
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid	146907474.4	130773459.9	91700485.65	84678017.85	139415911.8	126955374.4	192034606.7	171424850.1	97664323.3	84946327.26	214292228.8	186665369.9	202350325.1	188020507.8	15527258.97	13758937.17	355602170.8	297794549.3	85693271.52	74769487.22	137493760	109713505.5	57060140.23	50991081.04	349137018.3	326567153.2	20344725.33	20320445.68	20961235.84	15426965.27	69614205.69	68361310.58	6004734.666	9122272.371	37174532.29	34435811.05	7475503.193	6954692.674	53170879.29	49354488.91	637720.9781	503544.0148	628447.235	499644.4084	751885.2956	40727004.33	41200868.93	43758838.94	41656125.57	42573782.83
phenacemide	13617584.15	12794919.58	6704640.984	6522363.523	3334952.175	4073257.488	19465142.42	20023429.38	6554673.994	4270601.251	2112871.225	1923875.081	8922780.68	7905526.273	2471514.475	2621586.616	7222958.099	6357821.401	3945226.822	3662433.522	19731260.06	17705692.89	9156313.258	7949554.504	8108606.817	8153839.837	3698254.493	3231599.658	3231741.333	4236046.405	20463263.59	19419694.67	14374221.04	13828005.56	378103941.2	365431162.4	4833845.294	5469550.646	27552611.93	29151869.33	39066.69343	54457.97852	77454.39051	155591.8181	38230.2559	16469612.81	16023907.66	15877921.01	16231164.59	16766641.84
NJ5000000	4215098.825	3872805.099	7249247.345	7621115.871	7145257.527	5583279.159	6351737.807	6694309.73	10049173.62	7226316.816	13617691.99	10659604.09	7875729.487	6500195.617	7973425.269	6671038.656	1667700.638	2154094.617	13458668.36	11760184.2	6601498.917	5880858.097	2688391.084	2239582.528	20169874.17	19164710.2	1494321.84	1363486.313	5218802.834	3972340.634	50829362.56	72673929.59	52585935.01	45293987.06	87356516.35	76186291.26	40148961.4	37194301.35	264424603.2	388344343.6	321885.7644	488436.9525	106761.4004	304330.7575	291898.161	29605444.12	29196571.91	30348078.23	31366411.23	30958600.17
Dihyroxy-1H-indole glucuronide I	33767912.12	27287298.24	98852090.04	95195641.59	57079527.07	51117860.64	72106269.28	38412989.23	146661948.2	135716052.4	41987938.05	27966082.08	89729036.82	61191097.19	37313638.87	37018559.08	39321801.74	43957951.91	81715703.56	76780869.72	89710674.08	84760695	31156039.84	42373128.39	117048066.9	112202899.3	38558601.56	55111349.38	169049510.8	149966396.9	345488548.2	296123645.1	329656852	375197781	308892339.9	284362693.9	230077058.3	215876258.5	232570890.8	203260129.8	150715.7001	126115.1993	147761.1389	123747.2569	124354.3437	35229156.47	39039196.29	46346942.29	37363028.58	38270393.23
L-Kynurenine	129922062.8	130042179.4	56513144.13	56577503.44	105495228.8	91707429.71	90235674.08	86164488.16	140855603.7	92243872.35	60622828.22	45892791.35	110822277.4	88692824.78	42004639.44	38902926.88	67101674.37	63996850.98	93276341.46	81865016.64	94904739.66	78327297.53	168071796.1	130856361.6	103194988.5	93098161.27	89280599.94	93500073.58	112167586.9	90947198.87	143697979.1	141879522.5	102665983.6	92982152.88	279407264.4	269367442.9	205265258.9	161534557.6	374200173.5	307047065.6	237062.4541	247957.7172	484437.7542	80364.0984	80885.95762	63862332.15	61531390.58	62117646.08	64149612.57	66685045.8
Taurine	142239616.2	134682601.5	139785247.9	73382909.62	274007163.4	230261811.4	206409773.3	247493148.7	150942181.2	223856082.7	123947105.1	115915680.9	294386988	286125893.4	109717302.2	110830739.9	116645520	172974365.2	205404788.9	219552207.8	198873096	191482081.2	138662012.3	147378550.6	142766487.6	150504758.2	120037077.5	141869397.5	102650029.1	144411668.4	141766956.8	109873982.8	272658804.1	300493907.8	125662278.8	228933353.2	367274993.4	367471967.9	133067346.7	184213548.9	105626.9138	104793.8615	1128056.369	1490662.664	1337196.888	123369928.2	117674060.7	147704301.8	118906245.3	158359303.5
2-formylphenylformamide	90331741.87	82611325.93	245510808.7	229972068.3	131857150.9	114998505.4	172135164.6	160008057.6	330438740.2	290351731.1	117292222.7	104713630.1	220042189.4	186507506.3	141253079.5	129848961.2	125090497.2	111151776.7	282422660.3	264567234.3	173961688.1	146981283.7	114525530	95785283.01	284609121.8	278865045.5	127283955.5	128799612.9	261914894.2	234200264.4	340313938.5	308327047.1	374962995.8	372270504	329552466.8	317445649.6	252107744.9	230092177.2	376295397.5	269438402.8	2895266.99	1969697.98	2961737.174	2224470.467	2273513.869	113027512.7	106207852.7	118942241	122306794.6	127765026.8
1-Methylinosine	59794351.17	53261849.97	111561695.8	110072803	48975302.69	40559515.82	69871630.23	67978029.29	123072144.7	93208787.4	69656693.71	61018029.6	78320678.95	68522404.38	88119945.4	77976394.61	58038386.6	55367070.25	86854080.82	73325706.14	92308860.59	80386503.16	74646459.29	63589646.25	130544088.6	121758473.9	49076056.43	48937578.63	112927108.9	96330425.08	334214751.5	322658009.5	249684447.2	245874824.6	373237109.3	371093648.4	319131486.1	287640143.9	351009827.4	335636765.6	81591.31597	77202.58072	123955.9646	74239.53926	81209.92774	65133769.97	64138281.05	63707779.33	65259790.02	65646438.05
cyproheptadine	22729264.76	19733100.02	29569424.84	28741227.11	25908247.91	22231792.79	28578054.98	29609808.38	38079203.08	31648966.39	24972120.44	20989279.56	22793438.73	20685935.39	34890020.78	29334006.4	11262897.12	10095427.82	29333104.68	26830137.36	26980683.66	23316774.68	20727448.76	15355286.75	61551509.15	57560455.37	15468902.39	15472885.58	4781116.75	4183614.771	101255209.6	91682118.77	30846364.36	28613780.71	10884534.3	159693541.6	119626822	108146329.6	38948414.11	389145828.6	76847.75123	69220.61789	93712.15669	69668.41424	75218.66312	24418787.5	24079828.41	24348967.92	24786579.44	24929113.4
Droxidopa	13768314.1	11636132.72	29722872.2	25876622.17	14567066.2	11602744.31	15709824.38	14497137.46	21841702.94	21330460.25	12580045.75	12498643.28	23459128.5	23178825.1	16979188.42	13045181.76	18365062.86	18295528.83	20780849.02	21247847.18	27651041.14	21397120.67	16167470.77	13134195.31	25225270.63	24502127.22	11901852.24	11673847.53	31525922.63	26788208.79	57512848.76	55006341.6	44403782.44	41729364.82	51049314.94	48742577.61	36183263.85	24565300.96	30361753.75	388559702.1	127182.23	104324.7971	171865.8267	123841.2214	109468.2047	13047206.18	13174056.18	13912247.98	12919563.97	13610097.33
Amoxicillin	73214953.52	64282541.04	129219671.6	125979311.4	93137052.47	80163076.57	144043795.2	133395564.4	112355109.2	95151611.58	73393213.59	71600110.28	127857219.9	120042664	131912194.5	112531347.4	105119575.7	94405261.26	119866833.9	107971607	126105936.2	105176855.3	89704199.32	72950157.64	103801375.8	106614848.7	71125426.69	71867426.02	116967307.2	97879089.48	336270813.7	301350600.9	279173579.7	257934491	240867695.3	226951301.3	277418749.4	252845144.2	372183270.5	356430161.4	30312.34558	25979.1464	38855.33186	26846.84087	29601.32983	68190964.28	68681992.57	67146077.26	63701761.96	67022458.86
Oxepanone	116447476.9	101120327.6	154561652.1	139066414	139234857	124574517.6	117015875.5	111461656.3	126011443.6	105478876.9	99059073.25	89722980.72	149571735.3	134247427.4	106510920.5	95310030.76	108202564.3	108267611.8	144972584.8	131329850.3	141046249.7	129879222.4	118840638.7	106625246.7	167712417.3	159287084.4	98852652.21	95714589.91	143311752.3	123403380	272864324.8	247663065.8	300268939.8	252265591.1	361371558.8	327901857.6	237257097.8	218206192.9	305327083.5	280809988.6	3396976.099	3378951.027	3387692.647	2571125.969	2974312.273	84169095.29	82229594.7	86767642.17	87280923.83	90118409.24
2-Quinolinecarboxylic acid	305696.844	325026.4224	155310413.8	133114347.1	983527.2823	1030314.147	22536024.94	20803647.83	54318687.23	44855892.2	275992.6722	350171.1627	15308188.6	12895334.78	136088535.3	118859057.8	846021.9738	1185005.756	54715671.76	48740007.8	26175543.33	20048736.72	364749.0503	455733.5019	1186584.934	1312146.101	577112.0003	429846.812	181379288.5	155190681	337458978.7	312222171	3411387.884	3932219.698	1990311.635	2823109.055	1070214.01	1381569.176	1753226.656	2362379.339	181485.1564	118214.057	35920.3133	41912.81067	193485.4335	20806029.89	20485545.23	21186496.13	20684680.65	21742635.39
Deferiprone	59071741.72	53925453.11	73140657.17	72415478.53	4481228.15	4020775.302	69098034.69	67453246.54	92778008.29	69611128.09	5573758.327	4414823.08	64282062.22	54515656.22	70335191.49	61224950.33	74912556.09	69858537.07	57391711.72	38504372.83	85478022.48	73568449.27	61774424.32	52759099.99	92478046.76	89352717.3	4054195.838	3774234.672	69096730.69	58107594.11	189800687.3	188142809.7	11178586.18	10415461.59	250731475.6	228123536.9	293179224	269479543.5	320556833.4	288477193.4	1658327.153	1594964.137	1788956.918	1559797.025	147297.2888	42621738.1	40273827.38	40007705.38	46636280.66	45338398.92
4-methyl-5-nitrocatechol	89010646.96	74211430.99	123100958.9	129167717.2	117501514	109326185.2	118219984.8	102787159.3	142777830.7	99999585.26	107686465.5	90420204.98	114157157.8	119190005.3	115577078.1	96951511.59	96343957.45	78891637.38	129951345.3	111829511.9	121357288.8	97355960.4	84694437.76	75782918.21	120173691	110613893.5	97437520.73	91578379.02	147741284	115136244.6	258712836.2	282755836.3	211499880.1	277137639.7	263925828.6	343994238.8	229165178.3	212203585.2	315250993.3	295817852.7	265740.6136	222710.5538	235971.9446	262059.6567	254608.6338	74818973.05	72771531.2	70814039.87	70598401.92	75067261.87
ascopyrone M	171602083.2	159629893.4	240627682.2	226822007.1	171209406.5	152413548.3	188396581.8	172057688.2	142374522.7	159049906.4	175304180.2	153008782.3	191465154.6	174399196.6	180429789.2	163886135.4	168587077.4	157499307	185227122.5	174501270.2	194832009.9	165456177.4	156873736.7	136752578	179408514.7	182576532.3	131077481.3	130054210.3	220327786.2	185064273.3	305950473.1	295703939.6	286877052.9	263304640.1	297476609	250079614.9	341026878.1	317241863.1	338741674.1	313577299.7	191022.8413	6208022	13698159.58	14543770	6358063.518	125264024.6	124448711.7	127524465.5	137656612.9	128751956.1
MFCD10024834	35296204.6	33857401.87	92210358.8	78966373.38	67016812.75	65088985.29	44255090.23	45134406.66	66235087.44	58932647.27	52856116.13	51430262.76	48735383.95	46003495.72	71137847.23	70092531.32	35674546.59	36542556.64	57400835.29	54018768.61	74285939.35	62580097.56	57325972.84	52641301.25	79650711.09	79828684.23	40240669.34	36835311.93	73038739.45	67872976.58	248028458.7	236237528	135178771.7	133550099.4	327090078.6	324576364.8	172718566.5	182997398.8	321890867.6	318826535.3	175984.7004	155619.264	121388.2402	132406.7833	143019.4619	53833870.85	51629665.23	52902157.4	55944283.27	57530128.18
ile-phe	28124856.44	27562802.84	77529339.2	73807425.9	52841025.65	45312401.4	148113927.1	132023627.1	113433706.1	96044854.16	82884701.3	71194694.61	92901933.99	79174918.27	42168643.78	35600287.13	55635762.07	47348032.31	61281838.61	56225001.2	166180889.2	137400146.4	49752373.14	39373716.33	120446102.7	115705065.1	48393286.39	50900254.29	26547863.51	20076231.9	178890693	157234002.1	168815461.5	160474634.3	342628809.4	335410119.6	135829964	119358517.1	218379588.9	201000019.5	54758.64179	70760.4709	33116.49927	27351.33647	34939.76531	58721534.14	57271104.33	57928647.01	56482665.84	60836474.4
pyroglutamylglycine	67678506.01	47312835.9	82852330.88	71261580.4	144850983.8	178110105.5	35554899.39	59653217.9	87716915.24	79499968.07	69155728.94	55092149.2	54980165.48	60558351.51	39983821.76	35166974.94	55179390.95	41667320.31	50471140.61	99548753.09	72963911.64	62122837.2	91565179.86	56836831.06	91334630.35	86856212.58	109317771.5	71059595.1	62969470.14	67996884.53	155127551.7	195863932.4	328185674.6	265710696.5	118395465.2	101108153	211498254.2	267899136.4	126389863.1	121056236.7	442278.6764	323556.2466	489470.2766	291624.2361	416983.3761	50719999.25	50992370.45	76710337.38	94657633.64	77926659.96
3-Hydroxy-3-methyl-2,3-dihydro[1,3]thiazolo[3,2-a]indole-9-carbaldehyde	64888706.99	61658719.95	121690749.1	114970706.3	91339613.44	85532721.17	99723120.71	99520089.96	79046261.13	69142888.6	75124010.12	67712480.24	101658931.3	97989950.22	113292444.1	101950456.2	87225206.93	78246737.59	80271175.71	72117431.24	118775198.6	109671867.8	76484104.06	67217066.49	83842180.24	82434783.57	76952249.94	77908596.34	136384744.9	125065754.8	321881990.8	303711259.3	258102043	240040553.2	311662050.1	310079623.4	228168590.4	205536480.6	300100623.5	273669434.2	52586.27428	57657.08822	62745.41525	51270.85536	50660.53662	72907130.25	73256902.55	74945873.67	68860039.7	74422520.39
1-arachidonoyl-sn-glycero-3-phosphoethanolamine	30767918.4	23650715.03	9720429.354	9920354.254	20159767.89	13626279.5	1071616.397	890004.9166	2031401.293	1655222.467	7617831.328	5571371.135	22960271.16	12738889.95	8294569.217	1085044.417	643542.799	619511.7149	9088577.484	4686260.001	13857932.49	1460444.287	9641028.834	879819.9604	2156506.116	1774593.199	8079884.844	8612256.33	3553925.641	8825717.254	13946768.92	10554434.16	4125824.43	3184831.551	16572796.65	13325628.14	14646132.86	10681490.92	25609046.08	20300956.2	317966.8355	691156.5703	272219.0081	303285.1843	258222.5427	283946921.1	277033959.8	268170691.9	269614315.3	284315961.3
D-(+)-Pipecolinic acid	26646305.39	61234788.19	34309117.25	18599288.16	115067131	31287455.09	20800164.34	65805958.7	109480007.5	105261588.3	33274221.45	101725553	13866340.5	95571061.94	21166194.17	20651285.25	21860248.87	16339413.3	36419470.22	82580209.86	50115895.57	36907415.96	88380525.32	61160649.89	28832811.94	107653674.8	24461278.49	84556870.7	134074784.8	120745377.2	72816551.92	340548370.8	34253122.18	58058184.69	49783219.82	142778721.6	55497654.96	287103114.7	104321550.5	95024262.61	2756954.373	2259478.519	3041614.212	2374602.035	2659050.598	20148985.53	77440782.66	18587679.13	77440782.66	14642367.85
DL-Lysine	78778038.84	162224789.6	193723095.1	37650472.13	131032080.9	30262811.34	44261724.05	32235665.55	28908399.81	108503658.2	56235062.13	48642453.65	69002262.16	42233385.22	168466987.6	145075708.9	123925380.4	78080156.96	26515951.82	18659497.68	67364507.79	52411075.19	242722971.4	220362359.8	198882751.1	214301196.4	131851664	130320308.8	142543992.2	149499317.3	159708397.6	134846368.4	140177948.9	103609113	160472782.1	144266326.1	266803884.8	217672355.4	95893056.98	68338695.88	4182904.551	5048778.741	5723090.338	4012848.466	3497997.856	174974880.8	192264854.1	150932952.6	142571509.9	80746343.09
Sulcatol	90352875.88	110716143.9	93285797.09	118905517.6	84315391.87	146969655.3	78244189.42	91062487.27	78682489.9	107062600.3	27409344.36	39133716.49	26699410.35	31721783.26	24855115.72	53255083.07	25348904.92	75472535.93	26115019.89	110077854.2	96669682.21	84480252.66	91621392.91	125146223.5	92667090.75	172685234.6	108092887.1	160230723.2	97423422.7	181843189	22301689.34	35822842.6	25642720.55	95753280.43	20774124.99	52968905.74	19378559.16	70127761.94	18538543.77	73919519.97	72843931.16	135798383	67265894.26	68820057.02	67108606.07	296488499.4	289667904.3	308903018.7	318901865.2	320468292.9
3-Methylxanthine	37793821.63	80034256.53	34700865.26	88697328.74	28996569.76	84611558.65	27534481.44	65775011.63	19483568	46825712.9	34509451.77	76685932.49	30837122.96	67295631.92	24431227.59	64563823.16	25551134.35	75798305.58	18946165.16	70915730.56	41947047.24	62702861.3	37063116.61	90758313.91	33518589.27	87316875.88	63344668.61	82307191.88	32818644.38	96018855.74	18504132.97	38858597.18	21869487.92	63465076.7	13924021.74	32479272.92	12680779.81	38339434.71	9158956.071	28855842.91	115018183.5	113681070.5	106152918.7	112322882.6	111222441.8	264815544.8	276628467.4	321635217.4	307030181.8	301968205.7
Thymidine	49168651.12	68231709.89	125310510.4	79048525.9	39338892.16	34561516.55	41077132.47	67915942.98	108713402.8	82661640.18	126844577.1	68172849.26	73096160.19	30596274.47	127717165.3	110702504.4	128240550.2	98097354.52	79482653.98	63909339.61	97448110.64	45722236.96	84487578.5	73546410.51	129939976.3	123134652.2	61111693.41	60757673.63	64680872.56	85087011.92	13610724.93	249440840.7	40863108.65	196167185.7	303090809.6	319171791	126508601.7	260916836.7	306945355.1	298556905.4	162968.0207	163708.3966	167699.0648	139804.0125	137782.2631	68070101.45	66105368.96	66523988.04	67794375.6	70390416.54
pentoxyl	136007453.4	120290181.6	302735373.7	289163790.3	140468319.1	21775950.42	174824331.5	166783220.5	224915352.6	201736694.1	142490034.4	117621050.7	171756828.9	160173705.4	227509949.3	240361268.7	165067521.5	152251133.4	160149839.3	158360236.3	223861073.2	193468235.7	178500267.8	157088438.2	195598226.3	243800022.1	103800295.7	104025257.3	248785838.8	200842246.5	237484182.3	227067779.4	168813940.3	191198704.1	205977841.5	272337815.2	310794226	284364023	186402434.1	213360692.4	1632688.509	1424444.439	1759524.044	1612466.038	1459075.999	167282188	164223530.8	167935711.9	164711361.4	174091112.8
(4E)-2-Amino-3-oxo-4-undecenoic acid	201383.9498	750272.759	517433.2023	501697.8912	1098401.921	812554.7114	535462.1796	767826.8777	253088.7078	795710.7086	241548.1953	432731.5852	702031.785	693670.1364	411698.2614	196280.0697	779218.4257	281733.8078	585805.3111	377694.1676	8855851.707	7085297.154	1325395.834	624588.5492	1092630.366	874086.1032	184110.6197	749205.6638	681039.7499	484614.4091	80848234.37	76560613.18	8932001.074	9982835.331	295071472.4	294785931.4	8427578.311	6970404.654	498423.6044	1357347.967	93592.05922	135041.8622	105510.2316	116270.0947	106461.2297	6671949.523	6938880.125	8422183.878	5849384.312	7928765.099
PEG n8	47361181.4	44299389.5	48543088.57	52974415.98	29587109.27	27791834.53	47877846.19	45086918.28	48222641	38513280.75	29929608.89	26948293.04	36201050.6	30571812.23	44487649.6	37229936.72	37731856.21	32047371.21	40768502.76	34561022.48	47808050.95	41146193.79	44246246.33	36059861.05	42334981.2	42937299.88	28505461.24	24524657.84	139405651.5	111095673.3	302701254.4	273468896.1	102342207	99213358	269076216.6	251530391.3	95446422.76	88981943.84	136245971.2	133802916.3	10579071	10550350.24	11040876.02	10766635.97	10368988.86	39107840.14	40753127.6	41918628.13	38427255.55	38697812.19
n-Hexanamide	82546612.6	75028042.49	134658328.7	128423426.2	105078033.9	91740671.76	107648489.5	99836664.25	105295066.3	101331339.5	75404866.42	70029272.41	83995248.62	95981149.21	105228899.2	105770848.5	96052819.26	91837780.52	105420816.3	98962378.15	113349812.3	99342305.38	43744068.79	92813065.45	99200927.37	99743898.44	63074398.98	61362733.04	149008700.3	136635941.3	206955693.1	202185421.8	179141864.2	188038208.2	296466942.7	285003258	186284877.4	192349842.4	234308653.3	215690624.7	864292.951	261785.3295	1069627.422	778488.1454	141713.6703	73929688.45	72952076.5	73492537.4	73380209.76	75482296.15
ala-ile	76335848.55	68827905.99	58170022.13	55561716.19	154738881.7	132863093.4	72973223.56	63129579.95	68750537.95	56581350.64	225818352.5	204091275.5	81030192.13	71269327.45	35719955.8	31023150.26	132802334.8	117534229.3	60854835.76	51449436.16	95603992.68	77501211	32936215.97	24370967.2	158644565.1	146418620.3	36864427.5	38144344.68	24325911.66	19400272.6	29203981.99	15184531.82	26090469.76	13563469	125031607.3	116429162.5	159787080.1	140022250.2	294216228.3	266687202.4	75368.52863	81814.6896	120216.5272	64834.85506	62983.75332	39826175.14	39966258.09	41508891.48	39010032	41233746.42
NP-016455	28676293.37	24992378.8	16395448.83	22021346.19	61031655.91	53219314.95	49414478.57	49152773.5	17918448.86	32229172.11	16609525.25	13932984.26	61281239.69	42723682.32	16823975.43	16035660.63	40844051.75	38314986.89	14755676.77	17566312.98	48566849.8	59190415.62	27158208.41	21042081.84	75713366.94	61453013.69	57870548.47	54812553.46	20529320.75	14316162.91	32493629.58	32490576.08	25076284.35	21582350.19	298639109.7	284277773.4	25548708.22	24898595.52	22506774.74	24157836.76	401452.0955	385199.0472	397642.4759	432996.0992	394473.4306	27206659.08	27851977.59	28584559.17	22793802.65	27454497.52
4-O-Acetyl-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-mannopyranose	72216332.16	74226326.09	65344619.21	53879717.96	76127372.87	58105553.08	55553167.89	84819897.88	82707111.58	78252295.22	62730108.99	59093863.01	64129371	56634648.6	77911952.16	56990631.69	62889671.77	71713371.25	115466031.7	83884048.99	51843005.77	57505731.36	65847607.45	63423034.63	85052177.24	82089958.63	53330510.88	56754921.08	68076488.25	78662516.72	93683483.75	183189028.6	115421250.6	181004752.8	117343194.1	122303366.2	287160669	307570447.7	158824799.5	256810535.5	117610.7001	103911.7418	136571.2996	110441.1933	108376.649	74717128.26	72473525.38	76154652.65	67681457.19	80724261.65
Nicotinic acid	104116686.2	101643328.7	91365685.82	98588718.78	98261502.42	106535452.9	92590619.03	112398471	14502595.05	108160984.6	138417686.2	163012630.4	142441198.4	93357331.7	85850915.65	81770324.05	71826580.6	62670733.82	81129119.57	82791481.7	125579720.7	218598143.1	180861888.3	148195603.5	252673804.3	342673981.7	74455049.24	100575862.6	43405789.54	65839277.6	130390278.9	135228278.8	85972598.72	93331091.53	80870629.45	83404446.82	83439419.29	107205543.5	177622853.3	149637496.9	64969.56256	1077401.286	65038.57011	100941.8258	1064450.322	86930366.5	80385209.98	80774370.38	86027301.02	95718174.37
(E)-Aconitic Acid	126231546.2	106989943.2	173833544	174104973.2	114917559.7	108574437.8	202640853.8	193456506.1	230919090.5	243544375.5	74775558.14	84063965.52	188286345	176433157.7	149445267	117186184	157962333.3	143995047.2	234256863.2	272969316.4	220654032.5	201084785.6	134520728.8	99311654.17	260885402.5	267109266.6	73527832.37	72626533.78	193204324.4	171027291.6	168968506.2	164991480.7	112232293.9	133750207	59532023.68	168585101.2	113112595.1	105734523.9	109645618.5	102134204.8	398255.0109	535013.6061	288218.521	333918.9013	429336.2047	90400354.93	95443991.96	93913107.65	87929181.28	83289404.01
Clomazone	423262.9408	369063.1173	652229.862	711675.6453	558219.3467	564354.3637	135983.697	394554.8553	1632497.633	1464655.635	227369.6879	168689.2826	125827.1201	141207.0604	724969.8737	767547.2977	9865985.289	8658964.765	1440645.534	1330330.862	186138.9286	166845.1398	1372269.051	1265081.674	1014079.035	977024.3143	708048.339	687994.618	18472607.37	14785390.07	280220439.8	248824077.6	92194920.51	88416866.21	222309.2437	282297.7017	118888575.7	107416474.9	253367.609	310133.2684	245087.2118	165469.0073	127437.0462	100039.0041	88778.16811	5592189.236	5708934.325	6180598.517	6471445.204	5898297.854
4-Hydroxy-6-methyl-2-pyrone	149756752.7	139470989.5	203602037.7	189056724	148944424.3	132254546	163712699.6	150074237.9	120064133.9	139275726.3	143939085.4	130941498	168201312.7	151002296.3	158844219.8	146928527	146356840.6	136269178.5	160421253.4	152058559.8	162978496.9	145474000	137678503.9	119757605.9	157872985.6	161161899.7	114799089.7	113175742.5	180103152.6	164039839.3	266870358.7	248319656.3	240447010.5	221751273.7	216766237.8	207872792	284568862.2	268726921	278301566.1	258577498.4	293560.067	5951480.944	130498.7619	5179299.808	6143390.638	109580074.9	109549414.1	112767629.8	120825887.4	112668857.9
L-Prolinamide	85587691.42	75972851.13	62931445.92	53821257.85	17115693.5	20615994.12	53480987.18	14021478.38	40735688.13	33596243.32	66739547.65	57522029.09	18561258.9	10955665.03	61260987.32	49770839.95	27273164.53	30935600.01	34820989.47	27341346.53	80270495.91	23336508.22	92761350.56	24431204.86	60649877.68	55940874.65	17220344.09	12741935.49	23291557.29	47132382.02	194215606.6	175111378.3	141449779.7	126453133.2	156822103.3	151758366.4	230684189.6	202320942.3	111014454.6	81689394.95	804304.3363	1288233.911	2406550.32	2291365.35	990160.5897	37265719.21	35052265.42	29232189.2	46850403.92	36050468.17
Val-pro	28131005.82	25606084.39	58467999.49	51501171.64	66322934.15	61932276.39	59309335.03	57060585.35	55324804.5	63938708.47	49631975.53	56502153.63	46291986.3	101225183.8	48105698.38	51743070.23	23134140.41	33725779.95	49915536.85	45729254.42	62721065.93	70621102.98	29135874.88	24993999.66	64434313.92	63886556.27	60537447.95	53226366.82	44235736.31	55836504.6	144669005.1	210090796.2	276127316.5	217287965.7	267895299.1	176993238.3	99669148.86	117451355.9	157410161.2	143427927.1	105278.8225	75609.89091	91204.76005	67872.25394	108400.9519	39541349.96	33202737.99	39981013.29	32095116.09	53121247.27
2377	80938041.45	84329533.18	147768785.5	137928069.9	276121855.1	253313232.7	199066822	180637673.8	50260417	44325456.59	168374710.8	158122332	234077429.9	227638950.2	149195489.3	136946923.7	58957596.64	58749344.15	42791831.8	41487038	182671739.7	158844753.4	70228433.44	59729910.56	82622282.34	78626472.67	139305905	136584164.9	96583174.68	79077269.74	66111229.65	65696513.26	101806841.4	86529463.77	162119927.3	151418430	57492432.88	56527921.25	99943716.86	108275899.2	1520570.096	1381091.928	1720575.412	1515118.534	1577923.546	63808144.13	64963028.23	67061754.89	62578475.43	64773989.62
Adenine	2960815.618	3235609.816	3514901.618	3992601.571	696719.459	684373.7247	5026891.563	5120598.072	4704707.102	3352186.955	6482054.7	2366128.884	10982551.05	9335940.058	4517938.494	4631205.245	4316420.468	5177276.705	4946566.321	4273926.939	9796837.491	8391695.854	2292735.971	1687226.538	4005043.033	4862440.247	2132092.148	568000.3441	5899050.472	4903806.485	142682799.6	123907653.7	146178260	141967752.1	80479724.92	83426859.49	279392649.3	247068632.8	93291336.11	82930454.93	77417.64623	485253.9267	583143.4211	532370.8025	530324.2123	67910345.59	66496923.3	72350707.22	72285020.14	74676234.34
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one	125985304.7	168805903.6	127831900.5	115579156.5	178920968.8	188217961.5	105617111	159513405.4	157717956.7	203918669.3	124753642.6	121275564.7	123459159.5	123658923.9	145461747.4	160113516.5	160174899.9	175576949.8	172712270.1	185513786.4	97706654.98	109496994	147621597.2	21186089.33	145326637	154653532.4	154211302.4	160473920.4	120098604.9	174227586.9	125087872.9	141599832	219055725.8	284491684	90279656.64	99894528.88	167552932.7	169278153.7	76274612.59	79980046.06	330422.1997	288178.695	493836.2192	300802.627	318414.1241	147491585.8	158237319.6	129562143.2	138046637.6	116199337.2
AAMU	1830355.366	1738744.328	30338226.62	25025869.58	4465272.095	3223846.949	16278659.99	19277557.76	4185044.856	3958300.116	111104479.5	86006003.59	91086560.17	92967056.95	88628974.46	40174720.79	9897574.479	9385286.833	91504565.76	92568847.01	11898206.75	9810842.192	3897279.547	3777623.635	47747340.06	50565083.86	1765943.424	1824886.31	17747633.27	19871817.78	135709488.3	126921181.6	52309582.06	60972306.85	110774708.3	124110544.1	40241991.33	35520119.29	273487966.6	222740182.3	98214.94634	69145.36007	84778.65228	68206.85786	73371.58639	4160583.257	3630430.017	2902547.902	3323860.632	4001712.647
3-(2,4-Dihydroxy-3,5-dimethoxyphenyl)propanoic acid	25764598.92	24071452.77	52567921.82	47306308.37	15823153.49	14192562.95	48884620.96	41578091.33	46434016.71	41698093.53	123949861.7	110678018	128428069.1	110854461.3	163391643.9	140136619.4	131171763.1	120454170.5	143159197.1	122805429.1	50187382.56	42184383.53	33548638.58	25530758.53	48037634.61	46583234.49	12646281.58	11947827.93	41892069.37	33818097.12	191816735.4	169128527.9	163984194.5	150003111.4	71114297.18	70099538.23	277178814.8	251726869.8	279810730	261130806.5	712744.9832	562786.1572	1094425.435	503388.5909	902419.2978	108960440.4	108145717.8	114335410.3	110129086.7	115425083
1-nonanoic acid	27556609.08	26548032.87	77418936.95	70123930.92	104956031.8	94153133.63	79419431.43	75205535.69	27694357.21	23759695.07	85974751.39	81583922.22	124495965.6	109835966.7	75180648.92	70419526.69	23249916.61	21693911.87	30606728.14	25563374.87	75181739.78	56934569.57	34575135.6	27545023.52	58166947.37	56908694.57	20766906.4	23455683.35	38569148.99	33397217.27	57051040.93	53015638.85	104932478.6	100677638.5	254401042.7	245139657.7	48944429.63	44017422.1	114253865.3	108757465.7	616771.134	589765.2025	820025.2881	659775.5735	588824.4682	11891487.2	12058767.6	13988579.41	13193719.25	13832347.83
Tris(2-butoxyethyl) phosphate	14885698.11	12551826.29	17172102.22	14835227.78	15820244.38	12914084.37	15298599.89	13422650.86	278527061.3	177933400.8	8907913.405	7130643.491	8008065.897	7725751.04	8996267.867	8197025.361	11519314.7	10661368.77	7579021.368	7225848.377	14639249.85	11630463.18	30828905.88	21743184.08	15444580.59	13760579.78	15201973.28	14331297.83	35679672.1	27243682.99	9116522.197	9432330.156	8436710.024	8452702.013	9103291.809	8243623.606	10863722.73	10502531.49	16148246.97	15986135.65	6358784.198	4771058.253	6723048.529	5470891.002	6464686.665	15527841.66	15250014.43	14787030.68	15005703.51	15399786.84
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose	54834194.53	47730242.47	78355148.19	72897428.03	70319722.37	59655840.51	65978411.13	61093201.73	84378307.77	67961074.65	74104598.31	67147902.66	70414211.59	61169255.33	58999895.68	56811991.34	64076681.43	58392033.8	72501982.61	66526243.71	73976079.55	70009771.31	55310701.28	48077718.52	84389625.02	80532797.89	48286298.02	46999480.36	70944161.59	63348316.89	228597196.1	209172625.5	178094942.3	165034529.6	273086389.8	269960267.6	101262767.4	166373862.7	196273788.8	198452781.5	759112.4093	671807.6686	329341.8771	657225.0646	671087.0615	47257661.26	46903082.82	48243190.89	46606763.44	48869833.17
PEG n6	132893201.7	126736289.9	114097064.4	112163873.4	37310259.31	42169382.69	48161754.52	46007664.26	46699213.6	44177843.68	45152652.65	42267058.85	42459898.79	35352649.71	42457088.06	38968728.27	44890280.65	46790363.18	42157845.79	40901962.24	59481343.6	51390137.62	48463478.5	42558087.35	64288416.12	65585009.71	33826175.98	35437400.99	127515933	105076187.1	255474151	257891923.8	127963041.7	124584736	243403836.2	231287065.2	107869786.2	106914190.4	157163668.2	171514417.3	18089049.83	19164015.2	17512705.72	18017308.29	17275816.74	57642823.81	57296176.37	56511622.31	58304212.73	57200582.85
Pro-Pro	47738978.66	27724614.62	55593797.83	53699058.8	42622789.93	56378231.19	73995753.16	41604325.78	69574051.54	80408241.67	27448336.93	21167325.23	36859227.16	39165076.27	40705513.36	39922903.39	38702266.12	38154367.23	68869935.49	49927926.33	49433883.7	61600522.73	45140783.69	33375049.93	62016883.14	73770018.95	49488338.23	52304910.37	92505005.62	77811032.91	205522209.4	194536010.5	143772172.5	133520182	308803977	249408305.6	189899012.9	174653871.9	288908327.4	263519058.6	50012.36274	38198.52344	207487.6816	43907.13201	35031.50488	41853907.21	41740706.19	36295051.86	39493659.08	38431595.75
Crotanecine	53911952.08	48145934.35	87726960.74	74226289.28	93085029.98	81070446.41	80375690.01	71670484.52	64399096.65	48587983.93	118703226	105583605.8	147006774.6	136173891.8	61259667.48	52152003.74	48515699.32	43152239.02	67314791.74	63190558.77	157318621.8	123270952.5	69811102.74	55116077.9	113420538.6	107109137.4	19585309.54	18874447.6	107078875.4	77170796.13	302793163.1	274662284.4	164046912.8	156221337	175868725.2	157991641.2	100633989.7	122396450.7	105401738.3	95650823.64	314943.537	706238.0425	482188.3137	559436.1567	437731.6463	34238403.19	25602356.68	23227473.51	17336257.28	31676353.04
indol-2-one	26438995.95	25159208.03	77115177.94	74491136.71	47147660.97	42226642.81	60086701.18	59158394.68	99118417	83388241.98	38566626.43	35194219.4	68002300.27	68987724.45	53353499.44	47407910.83	34656228.34	32825861.53	77855941.86	75822659.44	75017003.13	63590494.34	37396466.59	35191978.58	101881549.5	100112421.2	62894440.34	64936558.93	84572181.33	72252016.12	241590880.1	229882677.2	260640557.5	242297207	206165016.5	192010441.7	148901541.7	163118048.2	195209740.1	166687395	1065333.932	33918.67719	1679690.686	668225.2653	960969.6668	71738050.59	71439514.89	77713129.92	75847805.09	77643254.67
Ethyl lactate	42833684.22	30861969.19	95749933.33	89413658.07	33560388.58	37322823.88	71987200.93	52198030.7	72261032.18	75591257.94	30872356.95	32335432.52	53629644.77	49021035.32	65785486.88	46097351.8	40057201.84	40889008.73	66473207.34	58097128.43	65541028.79	55646595.72	25574173.03	31106897.24	98926038.97	86769307.54	53906869.72	55382524.59	115568289.8	99841895.7	248231796.9	193609666.8	74255103.36	71661461.42	184420563.3	147044551.7	103943151.6	90075278.44	155804493.9	95391138.24	1834112.896	1771662.867	1066604.225	2022954.778	1647104.764	47458765.08	44824238.67	40645957.2	50695898.58	45763181.77
α-N-Acetylcitrulline	62626100.29	58446690.42	101728596.6	100404845.5	87485079.22	87734338.6	99540122.6	95281459.6	124557256.3	115882714.9	65100049.71	70823027.24	86373066.8	91377359.41	93509125.71	93827947.76	60298342.77	58268736.88	84169513.18	76815949.92	134850878.1	111889816.1	92286142.45	94753971.97	131677404.5	125324066.1	80772832.78	80591462.17	108646400.4	94325550.87	173352345.6	195761551.9	191281870.8	187283075.1	18832534.42	9781984.877	177204959.2	162755273.5	13179881.3	265042289.7	355708.2384	219418.9232	337521.3552	181783.7191	159814.7581	81515546.88	82240928.47	84447186.06	82037207.06	82896751.6
1-Piperideine	62843664.32	55720302.16	116211160.9	105961464.1	76952147.81	66919676.52	86308719.33	77449357.04	89607239.26	80929203.96	59632672.37	56297751.5	25312387.89	27531398.35	92175983.48	86371589.99	77784354.97	75085700.28	79671543.13	73325740.63	90106718.33	78812631.21	24226358.66	75496375.68	82194454.8	76595952.31	58275654.9	55946799.74	125153606.1	114142033.4	168192369.4	162304341.6	176962732.2	88453884.84	239933499.2	236152976.5	197543360.2	198719222.1	198078210.8	193679581.6	3213151.231	3896671.522	2650873.406	680191.8739	3364624.812	60050103.41	60051380.8	62591989.25	59201667.33	62682554.28
Vanillyl alcohol	80009528.34	78627912.38	108066544.9	100276203.6	58177479.86	56213333.24	92801197.37	60996207.91	95223789.35	96085618.83	59754085.05	63604714.34	79884823.09	92816415.91	91760364.74	82069114.81	84785176.5	78862335.37	94328963.42	85614736.36	97763442.08	85908972.15	79760012.44	70416964.49	114610433.1	115541659.3	42648205.24	54397786.9	123987027.9	93024398.58	152401055	102691949	84626610.44	76135923.55	246811044.4	180280816.8	68718277.38	161917466.7	9933399.811	36178226.16	3675687.095	244864.8194	248741.5437	3447191.139	224939.5124	61588473.2	54007695.84	44137623.5	59596055.36	59280659.09
Guaifenesin	51784643.26	47160674.02	157307164.3	148809372.4	121549251.8	125897229.1	91835162.11	8934779.824	40769157.43	37284792.71	5096546.14	2140305.297	46366478.49	118364463.3	7615895.997	105924498.8	25926829.38	20485780.84	43252068.45	40054706.75	72774281.25	116922439	67962292.05	56762381.05	111056407.8	92443652.17	250537667.8	238579865.5	76661437.98	69113159.25	49276243.85	39787741.99	66472267.04	79223424.81	150987762.6	124550944.5	20304219.94	34130081.8	60101212.55	51854214.57	618832.8274	681048.1398	653944.2409	624923.2023	594167.3161	88571296.18	88125465.87	96535417.82	89999322.41	96525287.36
2-hydroxysebacic acid	34686298.36	32704693.14	78291454.96	73403730.48	74176062.18	69556501.68	65341561.6	58814997.93	77524765.42	71108536.89	35191442.3	32986311.59	57332808.22	59335048.93	66270164.02	65957998.24	35914008.47	29459359.24	59577231.47	57789118.05	69103750.22	59300435.28	58919827.27	46340553.48	92952102	84851012.4	79461533.02	80379505.47	65260929.06	54659772.03	117942122.5	113632909.6	139584870.8	141253039.9	273181928.8	273120822	89421250.28	106216562.7	123420915.3	112894465.7	1592498.674	880148.2004	965499.4711	962478.0235	848925.1134	38563753.17	41659291.48	46120681.67	41942831.18	39201709.28
Cytidine	55942288.13	57854571.76	117578054.7	95257901.77	44758125.64	47119937.89	56232979.81	60118064.65	43063825.27	77507157.26	100599493.4	54538415.34	35896116.2	46988496.45	103919425.2	68274253.24	61486186.76	66115111.89	37252325.32	47840488.96	39955136.8	49878682.07	84335470.91	81644754.52	74199339.87	64706134.38	53484589.73	59593451.01	50891928.29	106648595.7	122424403	130527547.1	130736140.8	143480014	202663559.1	203024522.7	274541663.7	260714160.4	251060323.4	171985722.1	497492.9075	93118.80172	612129.1707	175092.5998	279479.5981	186122257	183279298	145576950.7	156234494.5	160211180.6
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	9683393.154	12933125.4	12117284.95	15448217.6	20737495.97	18293348.96	15776939.43	11064539.93	22824395.11	16385926.17	9829970.092	14225344.61	15693856.63	5259199.72	9547141.214	10675169.96	7926460.399	7516197.237	8523539.925	9501788.489	18890248.04	17282469.01	14355794	12614888.69	18723636.41	18311820.69	18926338.94	14520515.55	18884799.25	12220878.58	14813919.9	15574560.45	15324212.56	23353742.11	28909124.72	124300484.4	41685924.95	15309941.3	36186910.27	293641984.1	1935439.49	1269485.856	1861198.105	1316375.861	1665262.87	7241389.545	6055884.072	7311295.475	9366745.854	8877445.528
glutaral	5419955.644	4646328.278	3742350.228	2512787.715	18512538.65	18049287.87	10689006.56	4478636.991	6953600.351	11562291.13	5499805.673	18933861.71	3297188.04	2977326.04	11192219.62	3491414.667	8462722.16	7228911.821	6324214.361	4091054.944	11458167.58	2613812.585	8843097.517	6053319.513	4280177.289	4173886.205	9577826.607	10393674.25	10766549.41	8896542.665	22024241.16	21154167.12	26238023.76	24924990.33	15330173.43	18036394.76	68589171.94	23886990.14	18340936.98	282781788.3	1021487.397	181837.257	1114822.73	1067398.216	948970.9872	4915189.128	5123721.66	5067676.147	4140395.227	4799534.6
Phosphoric acid	58650986.29	55814439.86	48175916.27	41540976.52	51529498.12	43902688.16	37576779.28	32009042.34	57059964.45	44757727.76	52933255.95	46274905.12	36891690.64	30743705.26	52062534.88	47815290.63	70825225.07	60385356.84	42930811.67	29471839.32	43199555.23	36844837.76	60379887.76	58363984.95	50988186.31	45418318.55	86351832.05	84894822.29	42042900.69	35663776.64	117376287.2	89309106.19	142023502.7	110735765.6	116531539.1	101061493.7	128607807.2	96228673.1	103248263.5	75539407.72	13423356.83	3629793.559	12452506.19	5374761.436	5915421.012	207873552.8	219249626.7	232835069.3	223560631.2	208670435.5
2-Methyl-3-phenylpropyl hydrogen sulfate	52530623.54	45680187.68	120307265.4	113075730.4	63006386.41	53467039.78	70350729.97	65442127.5	126678063.3	103805727.6	79327656.6	68309928.65	55353066.52	51479859.18	146864912.4	135504191.7	76590941.61	71092608.7	51975821.41	45130572.67	86141358.55	77262670.57	61907738.79	52618866.33	115459434.3	108151319.2	59405274.18	55632861.62	132521725	103212057.5	158763508	214262122.8	196040891.8	177711224.8	149005176.5	32512242.04	256221604.1	234566702.8	70645461.76	26805792.01	105668.2175	92635.56192	95772.98968	55654.53427	79397.31199	52408327.22	53199980.58	55413422.06	54719624.47	53461300.54
Proxyphylline	10505827.13	10288856.97	4251100.311	4589002.418	2778974.401	2069464.315	13022825.52	11605447.88	3516466.694	3524475.674	831166.1654	753450.675	5520584.011	5353171.871	2305529.088	1297580.183	3697321.316	3838563.501	3757886.786	1554312.12	17037360.74	16370759.29	7224502.054	5935603.433	6035408.845	5983685.231	2547928.347	1843753.728	2832521.048	2687533.622	14102309.1	11300509.07	6841360.933	6172454.584	188364534.6	225438076.5	5642079.636	4110372.201	14516417.19	5395136.193	122476.5416	87075.55185	103239.8916	124685.5715	107216.7341	6689660.766	7289643.752	10025074.28	9040706.188	9191972.381
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide	8767928.588	9008775.672	16020759.05	10410050.34	130742261.8	110278919	23056180.09	20880081.92	11438643.65	10798512.5	68279127.2	74753276.81	22398258.99	22620514.85	9355205.376	8407082.353	22045837.88	20495534.48	18658388.48	17312860.37	60086556.56	47611301.62	14698376.04	13771706.65	12408170.96	12543286.22	41597151.78	42783294.01	29776451.56	24423237.45	90548779.42	99440063.12	74169379.67	66556792.85	242438738.1	194336238.9	50358597.37	49517734.06	55781743.19	43430179.45	87122.70867	87510.28517	98749.40414	86192.0085	85074.45895	16816949.11	17589422	17545705.87	16412448.57	16052259.49
US1840000	99664902.19	99276222.81	222103451.6	219102452.6	115361070.4	93827957.25	134828406.8	136564793.2	155594967.4	148135843.7	67948674.83	49643407.45	117389172.6	100762889.6	117951790.5	87921589.67	87850238.38	98114952.44	95611846.64	91906090.5	158999669.2	120203446.4	157128056.6	111138156.1	129642679.4	115148227.2	145004646.8	148739189.6	207049255.7	182005289.4	224688681.6	236814228.9	154835267	173162684.3	22824995.06	22844603.53	7398779.742	176170307.4	12336688.02	153231971.9	1166278.133	1126793.117	1163806.899	1098768.601	1127819.532	139669312.3	141522225.6	146179297.7	141748474.6	142581056
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine	1826553.03	1853893.683	1943637.731	1984358.639	234987841.2	198949208.8	1511597.157	1200008.109	1502672.199	1645671.11	1183859.708	1233221.552	1355144.848	1379116.24	1409807.328	1079062.226	61118364.37	58703988.34	1626537.268	1435795.577	1859589.374	1655326.752	2252212.33	1879674.579	2072311.036	1741443.64	67038220.26	65537023.4	2137222.016	1952480.933	2593610.303	2318222.078	15314409.42	1902802.249	7503260.168	2585721.951	3020526.465	24721864.61	2477583.469	2787766.603	173050.0653	96245.14856	155983.9469	173190.9844	208611.5293	8373655.5	8194786.885	8051244.049	7838775.876	8434311.116
2-Acetyl-4-methylpyridine	7543703.936	7412101.341	9388821.994	7815586.958	4196216.529	3624451.806	17651193.97	10989253.8	8905795.693	8054881.152	4192012.391	3740598.914	9554742.633	8170465.49	6428268.983	6064163.444	8619992.569	8395175.97	8397642.51	6405353.283	12315001.72	10656753.08	9716864.406	8155260.553	11216529.85	4252051.362	5460617.856	5065341.37	9837021.533	6648199.326	35280347.08	34252350.68	25677511.17	21918951.01	235989509.9	226817501	16949760.04	14748043.96	36350472.41	34029388.55	1162770.927	947313.5197	1444205.926	39050.68402	1046869.668	8960095.298	8700838.163	8876728.329	8458520.057	9396490.468
1733342	65962211.91	82225334.92	68664821.69	88751001.26	62488351.29	107675032.1	56965167.08	66170171.22	56864663.99	77838290.11	20023189.52	28500999.97	19528864.89	23334339.42	18344393.16	39206971.52	19015498.91	54863013.55	19006437.24	79924843.88	70375265.91	60790498.81	67102496.73	91365437.92	67103951.55	128617359	79338565.72	116744183.5	71313576.01	132756440.2	15779677.99	25820657.7	18280772.34	69152434.48	15169853.58	38596692.35	14024536.87	50188930.12	13532961.76	51955251.56	53388832.07	98335506.75	48820464.98	50703201.24	49818902.9	216402189.5	209252705.3	219885900.3	233062144.4	233181321.5
1-(3a-Hydroxy-5-methoxy-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone	24616456.66	21731990.33	2625054.212	2848299.603	46340609.99	41518070.89	17984720.18	16463188.37	2644591.878	531799.4365	24436359.22	22869046.79	6681810.745	6055215.246	3576216.406	1781235.606	19119963.97	18848456.91	1157321.942	484334.2565	22755151.62	19145506.53	31053465.35	25199949.46	2553918.568	3374759.79	26450346.96	27476061.65	15277751.15	12996588.46	72208665.14	65068284.03	69155845.7	62845273.82	245046512.3	226809231.7	49378185.92	46111248.76	42705887.57	39334268.08	152525.9923	127983.5288	174514.0573	137876.8656	147429.7164	15287683.73	15128921.37	15087067.66	15103878.83	15410147.85
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate	122035641.2	126623703.5	172113631.4	179849482.6	138150008.3	139035328.6	149044264.8	175073624.1	138850565.2	183383318.4	179894551.3	148057112.8	138160306.8	144238801.3	200479250.4	211550240.1	100547954.1	108729558.9	142856604.4	147735725.3	160801538.1	162916453.8	208096637.2	193334417.3	141211382	147092548.6	130445436.1	128022627.6	200090149.2	232925845.7	126004000.3	186560299.9	110739545	169106993	125963588.4	168208051.6	164812775.7	148999276.2	117277061.1	112787884.7	4116809.621	2885062.909	6334046.273	3565966.333	4185291.533	183852736.5	185901944.1	197953877.1	172815816.6	193886488.3
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol	653322.0663	515718.3218	2426919.025	2208845.834	1105913.49	927516.0589	126209.7068	106711.9631	16958171.38	14563630.5	151394.3624	111075.2169	165201.3904	146750.6142	754246.5767	644235.156	35588641.16	31502851.32	4935677.605	3712790.157	109057.9142	148077.4429	6586023.563	5079524.045	7416709.64	6111858.171	2442354.251	2371818.876	22196251.76	17236438.87	228868228.7	217965714.5	139560791.2	128124553.4	892601.8424	815254.3768	68768321.05	62665013.19	328265.8954	232421.0726	33080.11513	34862.05592	34329.55633	32843.04172	29724.34475	9562138.232	9845108.426	10776485.36	10070912.15	10192896.11
CYCLO(-SER-TYR)	12212342.81	11551030.97	10434377.33	10097086.12	5938298.355	5309542.451	9027326.646	7600809.523	23091141.22	19716130.65	5639285.487	5244736.356	38441748.39	32388152.38	11030456.81	10062522.03	30588656.5	25654479.65	71742250.47	57593248.86	17105627.65	14558252.9	18125139.66	15029609.36	32087143.13	30717575.63	4314368.426	4210881.551	11895031.8	9763925.995	76750483.07	77257461.66	83999458.33	78110369.57	93967795.95	94041711.85	89721559.21	131163062.6	243117521.9	224690815.8	27835.19117	28709.5621	33086.43183	26069.97232	27142.40158	12412413.15	12435364.74	13006110.65	12546716.53	12906273.63
NP-001346	23636341.96	22003662.42	65754371.32	64520359.81	8433255.598	10327910.19	30608696.1	33030571.48	54432169.33	47866370.72	10460904.29	9574452.938	41219705.49	31845412.15	51732251.01	46825069.37	22931326.36	23208620.76	46310214.65	7936584.218	55711516.68	44342810	38402737.35	33061134.17	46469384.82	37467349.43	8328511.226	5935040.435	63045979.67	58265402.83	219755708.2	195597721.8	78499206.86	75476220.18	160019550.8	158049291.5	137552850.1	120049614.4	177444062.9	168748922.9	26190.02828	41780.90503	38114.27073	36851.01688	26178.9907	35729297.46	33508357.62	35048750.88	35930518.4	39179588.48
1,2,3,4-Tetramethyl-1,3-cyclopentadiene	19213577.25	18242736.43	55377447.88	51656073.28	39822732.38	35115272.44	29392364.6	27163316.27	32678183.25	30793434.65	10210471.39	9853656.918	35936074.52	33118561.15	34205711.35	31923305.69	10436389.18	10437474.09	29071853.13	27024129.43	40498308.92	37014071.77	29992090.5	24560409.16	48654027.27	51063504.98	11060854.51	8736826.708	43858595.68	32602866.61	55847934.2	51811634.21	64765207.12	60692107.06	235954759.5	223493177.9	33326995.78	29398661.34	94584800.87	87257126.62	609150.2985	507331.4374	630389.073	577977.0623	553529.3554	8830483.105	8707792.505	8679123.421	10191086.78	8805758.351
(2Z)-2-Ethyl-2-heptenal	32879595.52	29754527.72	100015993.1	86313328.14	145275122.5	129983973.2	96100313.06	87634946.16	21909430.25	19254627.91	88157853.6	81688580.27	147511943.4	134043861.6	140833238	124754600.7	31629612.43	30084319.11	32204678.84	2226753.558	72091641.43	60600233.01	19222973.79	17669982.49	34586495.46	37245313.53	5439272.21	4844138.485	29495677.86	26013878.09	43280171.46	38667915.65	100908269.1	98158688.63	210639050.3	213053886	53600282.94	47009722.48	173938236.6	167722239.7	2931967.621	3378662.106	2958844.303	3718990.711	3609745.476	2911560.752	3028680.543	3511556.361	3016330.54	3318960.106
2'-Deoxysepiapterin	42180300.1	39691730.07	55423549.99	51845941.24	45410006.81	40533666.51	56383679.67	49644312.57	65097775.88	58070493.16	41992150.67	37113020.13	37545642.39	34638671.07	36628527.37	32038834.91	58577635.04	60304217.17	40352496.16	35947813.4	52728882.78	42703914.86	47928975.7	41155935.77	50987072.44	50685927.06	6884597.714	6888932.349	50475954.93	44010887.53	102586400.1	93034747.99	211419667.9	205917528.1	80203099.71	74801836.1	235368528.7	214319439.1	87835264.89	78841063.51	44978.43007	33172.32852	32472.86111	24993.52808	25890.60991	3248570.986	3135694.352	3096282.911	3227853.69	3318187.616
2,3-Diaminosalicylic acid	53548486.17	50479828.72	89552126.77	87858994.9	71900139.03	63985086.14	73536077.57	74106275.67	130279271.7	109266539.5	43565936.9	40974301.67	81282646.9	71341317.58	72482940.66	63891955.16	55835934.2	53183134.28	102191311.2	96357741.14	81686469.08	73471540.74	74043770.7	62822479.22	122090210.8	114094530.3	62130500.95	62398565.64	118858747.7	92293848.88	184722657.7	185644213.5	206123648.6	206692682.3	228079035.1	219679764.8	161538920.2	153309148	192507482.9	195145157.4	264851.5302	117853.4812	146676.0767	117101.4945	233212.8775	57045821.06	56655241.45	61000968.41	60568042.53	61447482.84
Lotaustralin	41037290.7	34092994.77	58584510.93	55172598.45	61513946.38	52295622.29	57924581.55	45534532.23	63469102.99	71087091.06	44082036.41	44895808.52	51879945.09	51258192.04	46731145.35	50492767.47	59528335.22	53987318.56	63061162.39	57799323.73	60387129.11	49093185.37	17250058.35	6138225.135	61206671.25	66878338.5	36926738.71	37330898.14	54637797.05	48520741.03	211215061.6	214493664	207042581.8	204007201.3	209563978.1	202544633	222915413.1	219911912.6	224881248.7	214429534.1	60293.8961	37745.23478	51053.35851	38001.74031	41673.72151	43018543.53	44378374.68	44730165.06	41764975.52	42276006.71
n-heptanoic acid	13726975.25	14701228.57	38255479.99	38157951.41	60181247.13	48898326.78	41601673.11	35639181.12	17871116.76	15251513.77	23290693.1	20740097.36	55379257.35	43878079.38	27188843.23	23928669.16	15439052.58	12053194.4	19811042.45	18187855.55	47215269.48	38214091.66	23019592.08	19265721.59	36398405.07	37222960.49	6571328.03	15940831.16	15606188	15233994.86	38095484.85	35335019.79	77794814.13	64654467.89	221435815.2	202183502.8	40729614.22	37704107.88	69993613.63	70624113.02	6729047.411	5761515.267	5967139.649	6726898.124	6618381.154	15958641.59	16720842.81	16139881.46	17571332.17	14614832.13
(5E)-2-[(Carboxymethyl)amino]-5-octenoic acid	34724439.48	30772857.35	62701891.43	44294913.79	4297787.125	4117403.137	4344024.746	3784569.234	70056010.47	52370267.99	5003307.264	3230116.609	1504850.746	1249656.898	61060808.95	50347876.92	59240955.76	55032715.08	71481954.35	60577556.25	4522976.403	4560433.691	6410071.581	6235773.759	70928119.86	66913741.71	4185080.714	3387856.346	71984043.64	65413259.15	215368705.7	149634821.5	8290798.119	9340656.064	8036924.686	9361299.863	6790608.007	7972415.181	22236394.66	16133797.06	145573.6656	249070.61	272276.4489	191600.5896	393707.9764	19037659.81	18550422.36	20240534.93	19508248.67	20984966.22
Ureidopropionic acid	43226566.85	38470771.56	118830304.6	94308124.9	53900392.99	43651530.34	48371801.2	45275581.4	151344597.7	109198557	32743837.33	26396202.19	51150620.57	50623819.81	46505107.68	38925376.94	45009315.22	43375362.6	52199222.9	49723736.15	54238445.83	48595576.22	48502163.05	41868951.93	76167536.96	77873765.08	26526187.07	25665395.23	99729489.66	85132308.08	168308451.3	165279253.3	40790804.87	33363701.27	5531860.084	13141689.31	131650468.2	122543672	217119163.6	208793938.7	1446450.873	1428181.578	1381530.82	1496471.107	1416569.27	38341364.77	37209887.06	42391131.14	39190562.6	44794960.13
3-Tropanol	20620740.29	19293568.01	18811763.21	16859023.7	22589865.47	20943600.91	18167321.57	17514480.38	19853554.76	15999847.96	3398811.065	2687809.7	2267159.599	2071544.768	2468747.623	2206038.771	848297.6415	763073.1537	2894773.409	2272357.506	25597433.81	21989261.74	17714367.64	14764803.09	18349878.83	17600725.25	17392491.01	17924319.07	27707929.29	22751950.74	219829763.2	198675071.8	4581768.795	3687047.754	6485952.651	6411428.787	3870184.013	4648968.253	5702068.24	5328831.814	215113.4555	572285.7436	557128.294	150758.7109	589145.2066	7530323.466	7477754.619	7816937.643	7990499.861	7921331.921
6-[(6-Aminohexanoyl)amino]hexanoic acid	54334054.41	69920768.58	27739379.31	25734329.83	17508915.08	14830275.81	140260421.9	124560456.4	56453836.68	48196577.15	611483.6249	583807.6588	71464243.42	64684760.4	40201051.56	34809357.62	36855978.86	35364754.29	51708151.76	44359370.46	138828815.5	112563681.8	95420315.03	4741233.142	77202915.33	74332968.54	45439909.16	42617117.55	23200446.44	20112470.11	142475289.4	132499616.7	97657663.13	91215565.26	202354349.2	199514139.2	58727323.99	51312847.61	228402607.7	209689545.9	26807.79251	24356.39938	41470.73351	24884.20689	25678.7719	790530.4687	41161393.46	164313.2256	41126045.02	40265093.04
L-Glutathione oxidized	756598.811	687822.7655	1591634.113	1707865.808	1648299.676	1165100.521	1464848.085	1250554.312	1738945.008	1683224.653	801042.8868	1041451.213	1261595.158	1287669.395	1422631.664	1204327.981	1474480.79	859872.0371	1394569.909	1539992.516	1633488.451	1486941.125	1169465.585	822597.9352	1905244.281	1584860.091	2050085.336	2063573.06	1675187.407	1563581.335	2577208.863	2987147.096	2582939.509	2600139.295	2558168.502	2652245.991	2086053.733	1874950.862	2660426.842	2668207.614	88974.41468	88476.32661	106386.1246	81799.33651	112322.9259	204487284	210946428.6	201568476.9	195580290.6	190363037.7
Histamine	7883102.64	7355940.665	8443639.389	3684504.223	5831208.327	2770426.058	2578990.498	2775573.546	3602057.262	177503154.8	5907036.273	7297068.547	2942946.447	1704692.257	7477298.907	6169136.56	1727264.407	3066272.159	2909326.29	2268371.478	6196590.96	5001704.698	7051125.262	32870596.47	222485916.4	84670897.36	4899267.72	1749453.41	2589629.727	2562136.448	3341672.355	3857150.902	2909849.448	3027375.505	2096017.343	3033097.307	7131763.925	2463348.656	2059673.172	2662736.724	3390092.629	3884811.342	2731039.344	6034229.557	5728479.845	4229935.444	2558073.967	5711534.181	6053210.605	4356382.058
5-methylthioribose	45182941.33	42689018.12	66025337.44	63219042.99	48887848.41	42940142.34	65317612.45	67398841.25	71589836.33	72508314.85	56812571.23	61679091.69	60620071.75	62579416.04	52422954.89	51382044.19	48175231.3	49644970.22	65955567.14	67719842.75	69322616.6	63379920.02	73309554.41	66279754.5	57145721.15	73532483.3	55817644.34	54544454.26	63446624.28	56858254.94	169062697.6	173712458.4	181375478.3	184910335	214057589.5	225660068	145602193.9	156473747.6	195126901.6	195696274.7	2243536.968	8269754.363	998763.5897	9795560.864	1269441.816	55363659.41	58727828.73	56699665.91	60207136.57	49997173.26
Triisopropanolamine	18816722.94	14423469.23	21251525.63	36377916.74	19109286.83	32769873.81	29805997.77	33553323.62	67767931.39	59473624.81	26016975.47	23637582.07	24845074.65	28742462.37	35677584.49	30580393.74	39022244.64	33164724.18	25409974.04	29860230.72	20004907.17	22819308.78	30850585.41	26366185.09	27298429.84	32151205.34	36458998.61	39507171.9	48968099.66	47677982.44	136888409.3	132277757	63503367.51	65826012.08	105093646	102119449.1	141272288.9	133090390.3	224461705	216662166.2	2215479.717	2171383.872	2276390.456	2218064.203	2424462.496	26525524.16	29134160.08	35589274.78	42011918.32	29699667.66
2'-deoxymugineic acid	29933854.17	36900889.06	57702180.2	49065619.31	31327510.09	27478050.56	44513300.64	43681874.93	62147325.42	52517423.84	27161426.84	26467628.79	49159884.44	45442310.96	48036971.49	39936095.2	53976995.31	36297273.51	46217332.37	41667125.8	53823917.41	49151741.89	32148242.62	30054116	58852905.01	57878486.23	28620998.81	27382942.24	53054266.28	55095095.19	210064360.3	197318297.5	93916572.28	91495365.64	115345640.4	116635832.8	134780368	109407334.4	220802053.4	161722341.3	144052.4511	258277.8242	315832.1234	249351.8178	318697.327	37155205.87	35755000.18	33232731.88	35074957.58	36368785.11
Phthalic acid	80782324.48	74945744.87	94499153.89	78782680.3	89257142.76	80763213.32	72004540.71	84363567.85	29990603.62	75936295.47	83869791.04	76614983.21	79648569.67	72102673.75	90276709.54	81975677	80558425.21	75382384.76	105459210.5	98744687.03	82562199.84	73102783.37	86650465.88	73374023.72	79744772.89	99826368.66	69015563.21	65977747.76	84894734.01	74065195.09	156215761.2	148408103.6	138518628.7	129909463.5	29535202.84	26273214.94	126132015.7	117469530	27672746.76	150244747.9	5367567.138	1929015.576	2748575.615	1465084.307	3227270.303	209002070.2	207762976.4	213015892.2	206840010.2	215358257.6
Pentifylline	15646268.01	15052075.64	23245332.36	21752255.34	26502313.37	25482302.76	18995165.35	22259473.32	18220607.16	22804776.74	17261536.81	16570192.82	17004138.32	18178066.18	11328806.24	21116795.04	15313421.17	15400224.13	19557069.92	14417171.14	22796870.24	23915183.43	16247318.81	17189796.79	29779541	23930593.46	18409436.47	17111587.28	39820517.75	29905833.04	201929191	216608261.2	116654395.1	100015138.7	122368232	126120467.8	53407472.5	42649677.72	104819756.4	97954819.96	452601.2888	521609.3729	363162.3782	633475.9363	413748.7862	17648894.45	17837444.61	19909935.84	19614987.84	19558933.89
4-Imidazolemethanol	80601340.48	71761200.89	105805402.7	97984872.83	102002956.5	78435451.4	102455315.6	95557021.01	150356301	118854940.1	93598161.61	50708433.78	98136367.79	86421832.8	90989808.49	79060937.98	96089494.4	85158222.19	106913813.5	95809805.43	98023715.92	84355810.99	80661722.1	74072427.69	116470654.7	103868644.9	74982846.09	67981798.59	88468766.26	97194266.46	202994353.4	171491450.1	177329760.7	211160379.4	142115080.7	185309569.4	14692801.8	184769159.6	195783409.8	37832441.79	145730.0507	2715665.352	2439576.799	3128552.955	3116684.712	89335994.25	88338583.37	87318050.63	102199775.7	90190339.38
Homo-L-arginine	15578629.67	13473806.6	31748347.75	39816362.26	13133965.19	11596155.77	26924715.56	24740262.84	31217572.33	32577167.69	14163452.84	14304648.76	23661700.84	21509746.95	26205966.22	22483099.13	18586862.98	19937337.31	25962870.62	20424653.24	34457401.15	29405285.89	22649932.51	19333785.75	31687770.38	31230128.6	26025073.55	26048259.33	53428999.43	44304723.12	210122924.6	205751233.1	209469137	209004672.3	204535577.9	197697339.5	179978561.8	174761091.7	179341660.9	166239666	83188.33095	70773.39335	95985.64003	96313.52759	97846.87217	30693971.37	30625257.32	31046109.93	32836676.85	30994799.04
3-Amino-2-piperidinone	1376927.078	1261494.053	2400189.38	750645.3401	1235567.575	1338979.467	3761622.586	3451544.458	1422159.292	1997863.5	926970.2684	1234820.084	2168557.002	2523200.678	2136934.43	1701541.704	829507.3911	787650.201	1360325.077	524095.7186	24523026.03	22485624.08	1037843.393	953973.0536	7880510.195	6661769.438	1345405.628	1316594.61	1354915.746	937984.7595	3448268.975	6215977.081	3632882.805	3228203.447	174638948.9	196177412.5	4796553.333	5281592.224	6489240.898	7312629.87	93092.93297	121624.2567	100593.7512	1159900.788	981215.6335	2787693.059	3433232.494	4593366.805	3768624.866	3499108.769
1H-Benzimidazol-5-ol	52452591.21	50909034.37	63976325.99	64896418.67	66927110.2	59640628.37	63318146.43	56460742.92	61546789.53	55111662.92	71739752.63	64156015.24	60748965.58	56935067.2	60601900.95	52021272.97	65609158.45	64296818.48	60468016.82	56562240.57	55341641.68	49827132.44	47251050.14	40827834.24	58665522.89	56727812.06	33360896.6	34739017.58	73042082.08	62592472.04	161839623.7	151134300	134736056	120965371.9	188957471.7	178455000.1	190580528.2	171790505.3	215808674.5	198104657.2	124883.7438	460768.7623	95973.68461	482594.1141	34949.13912	36943148.36	36345421.49	38156030.45	39135095.8	39224370.56
Bethanidine	4462765.322	4010861.754	37008531.45	33947726.43	10948511.52	9296095.783	80293639.96	66165105.46	2174852.895	1985652.433	24493754.72	20802617.05	8795329.098	7639322.634	11529327.21	9654376.033	22049831.66	17639801.52	7719955.674	7297942.674	35969292.47	25771471.19	14365554.23	9947051.947	6519923.454	6059902.178	3509856.411	3062812.846	215607758	150713728.4	171439079.8	148266149.3	26735499.44	25358129.92	206307221.7	202284399.5	40123265.05	36425318.06	14737971.97	19279140.16	290268.7557	301406.2414	345718.2492	291165.1866	293535.5297	9258609.891	9225865.42	9562871.207	9355497.084	9565043.935
Methylimidazoleacetic acid	20504331.63	19049449.28	20514965.85	35683348.8	73609424.6	51067918.73	26245473.94	30933033.37	25752313.15	20428758.14	69259668.36	76243531.31	19129510.89	13612790.58	20336134.33	28951754.82	17459165.91	41505753.91	20375186.81	15350347.33	51231463.25	21927037.19	31129691.08	27378628	16301734.34	15116994.35	23255830.15	30580818.19	30658256.21	32384804.8	211330722.1	168100860	42159296.67	23295829.77	67051187.45	68042853.59	56595507.22	17429943.37	130609308.6	72783742.21	2928712.274	621407.9479	3182386.147	2871655.562	3251314.369	38386403.99	24092770.92	26226890.79	16258102.12	23554178.27
Isoputreanine	14051830.87	9644991.872	54480792.09	49168958.68	16277921.47	14561078.95	30888637.39	32449502.3	30431601.46	30069852.78	18415932.99	16114958.79	29003906.47	26769902.04	51782207.71	55677842.69	14114233.83	13536152.06	24848481.18	21306388.52	34368506.54	38083739.09	12732592.12	16810459.61	27374126.41	30706915.98	24837386.51	23052167.96	76971932.29	94589070.72	207297009.5	174651409.5	88155137.81	83809239.08	119997577.4	122855539.3	103748032.8	117506011.1	163515124.6	150550018.6	450465.3964	224494.7403	523647.8649	377080.4943	367813.2629	93827207.4	95236597.2	99835115.57	95511594.7	96906308.56
IN00260	92898027.03	87218272.55	44633473.16	42603410.92	39763199.84	36031445.43	27092957.19	24543897.58	19689107.03	18755226.19	20002045.94	18403038.51	48565910.94	45005451.45	28328975.13	24990438	12644279.84	11992402.65	11135425.33	10343656.87	35425576.44	29361450.22	67436270.79	52076543.1	17165583.17	16314053.1	32886998.51	34420040.64	214108664.4	186491081.7	182548423.2	177445125.4	14737305.59	13136527.37	106332593.5	102448492.7	37162251.23	32862955.47	14944808.62	14541591.98	126018.2604	137230.3174	172470.1189	128731.6543	130295.9518	24295635.55	23713180.53	23021693.54	24033745.79	24230296.68
6-Oxo-pipecolinic acid	53824601.56	48444043.6	58970921.12	59490457.52	80540285.68	56615477.47	49563708.63	42496831.92	92545211.23	73845979.06	25301337.29	23260704.4	44467177.91	60608975.27	37312351.52	39248240.37	34568065.57	35901393.27	82057306.48	63517930.25	58760293.47	47364579.25	62563327.81	51805084.38	101662477.8	95200643.55	24938135.45	41674617.78	49721017.07	24767962.57	68890192.65	82081220.07	52608043.04	51700462.4	67360681.38	94999487.72	110732142.6	98844229.56	192822273.8	180329545.8	117348.9341	887019.0585	1551991.981	1133037.099	1115178.034	39888784.72	33195333.89	23051255.33	36490021.02	35788330.78
L-Theanine	39775284.74	98618912.97	25830449.26	25079803.57	12184959.73	31057629.38	32717865.7	18953220.97	28582888.04	8815333.808	76942706.16	69740794.02	28223436.69	64369466.75	27902652.77	17280948.55	19552273.26	19339731.49	19469190.34	10438408.45	55900375.82	36061650.13	30521124.87	64387298.01	55526116.18	60247271.35	14567656.98	14275631.22	11207394.92	8670033.876	89275685.03	231590075.1	31318429.06	30223214.73	75970247.03	77361355.7	55360594.48	53034017.14	78354925.68	81581647.83	183658.5934	219985.646	84740.19984	169570.3104	114686.044	29405572.21	30165468.29	26071653.33	25992631.18	19811826.69
IN00105	33834197.67	31653208.29	62406189.86	60430894.51	39827231.42	32866000.19	47582439.35	47154930.33	57998882.35	50435330.63	46738142.25	36936458.12	51071143.05	44095373.58	52391701.78	45390345.66	33597123.78	32789779.74	54459306.85	46944149.29	53365411.05	46269169.52	42366698.15	34064280.48	68076399.08	65178885.35	34351473.69	33218885.83	63548861.1	50428613.43	147756008.5	121620508.1	151639568.9	141023413.2	217285024.3	206580800.9	144276889.2	154140928.1	163024046	195326654.5	92676.62353	74022.81396	41066.08392	38499.25793	72643.77698	34064258.08	35898747.73	36295945.73	37757252.63	32443813.63
3-Ethylphenol	14931117.81	12883211.1	26996539.18	26911843.79	44880361.73	38527740.45	34245557.76	35214066.69	27638132.5	86705113.47	58397489.75	50566988.99	49750872.74	42671146.95	38009392.85	30070935.72	21843649.53	18859868.48	16040184.82	16895640.16	31051248.78	24604745.7	14770715.56	91756476.47	20483138.84	21299686.45	42254652.94	39951506.64	23394220.73	101291845.3	204935718.6	195564913.4	67441314.17	68151412.28	99825374.29	79530859.63	61201694.33	54162747.11	77021191.09	69036912.26	2480823.137	2275941.613	2371718.83	2417760.345	10213341.38	26507980.38	26278098.48	28332229.46	28062412.52	28764844.51
THTA	67212007.71	61428917.79	98456870.01	100639873.3	134859241	131845727.1	68151774.86	61758460.83	104698208.5	78577156.46	73822425.49	57951452.46	83673894.57	68177185.13	70446229.29	66414846.99	74737974.24	72529147.31	77567315.81	67272206.6	74898922.31	66300939.81	69801437.64	54347106.04	96942300	93091769.78	68117677.17	66944129.89	101800523.8	92386283.62	195985403.5	199487245.2	170887756.8	160782364	208106086.8	171564261.1	167783409.3	154467264.4	139197923.9	125366599.5	217349.8351	687730.3553	257711.7768	1158318.802	788191.8662	55102629.69	54254918.26	55941173.61	57264854.16	57252120.46
Uracil	17246294.51	21133725.2	30021896.92	19892647.13	86461303.97	61801018.69	27907644.7	32160834.19	32711171	35486720.13	47151409.67	53850356.33	19484103.38	21107270.87	37781134.58	30139496.36	69219396.15	30824716.79	19861058.67	30469898.65	15971235.36	17139220.26	54531053.88	56511123.32	22209518.2	31561452.92	64397453.78	50886328.72	33785457.76	39209619.3	29048404.36	24938272.32	20663626.32	23677160.22	16997388.87	20379255.87	20040371.02	28557817.36	13315172.09	14270654.87	521118.5712	873974.6884	380287.5401	170246.3503	1415539.402	188596134.8	201737961.9	199486109.4	153443337.1	172715406.8
Harmalol	35805115.08	33262679.29	56539317.18	55279354.84	36354179.17	32564947.43	37555670	34240113.11	52075976	45281273.4	62650727.35	56236964.19	50930994.34	44693643.09	71083691.29	66147484.11	65019660.3	59857529.98	55428353.96	49396188.67	34936782.68	27244750.28	34505506.63	28603563.85	54995062.15	52056431.87	9369838.412	9702447.173	57324727.58	46686654.2	129575621.3	119072079.1	111086776.7	111065250.2	160048990	149967730.3	199233105	173196536.7	155013438.3	148503462.7	174456.3526	228247.8219	150043.9169	183991.3775	162636.7885	6790777.747	6650988.743	6755495.2	6988369.894	7048813.877
2,6-Diamino-4-methyleneheptanedioic acid	60669954.4	56588771.71	65350542.39	44834183.05	52045967.74	71062245.89	46655436.13	56147796.92	63723451.31	33457727.05	74993756.78	104983671.1	44087742.31	37645284.5	46060794.9	80809108.82	46998112.56	66457715.87	49676770.74	44514080.66	80808182.89	82001527.8	111973514	114958521.3	83165889.97	100970495.3	73043693.23	64825148.62	75905159.89	83788891.16	132995325.2	168947206.8	110364369.7	189621140.3	122776336.2	114876130.4	110931034.1	101559409.3	92206196.6	94285643.01	1528794.813	1851065.718	1570444.599	1567960.817	1546551.903	37114322.08	40684267.16	54833895.59	67733691.69	58036209.97
N-Stearoyltyrosine	774093.0625	666474.7697	1241009.798	1231660.398	988181.0898	84881.60613	1218502.772	1262340.52	1907323.866	1605154.05	978203.9678	969344.5374	719366.2026	881895.2837	83763.28461	1187326.024	1185571.494	1170534.084	87897.1419	1417590.094	940208.5525	899705.1802	994395.4477	789212.3104	838735.9136	764107.0758	966238.7377	90145.80311	1181895.878	1431950.907	995754.7582	985238.8639	1136139.891	1144682.196	1440136.123	1674900.396	1359561.861	1497639.401	1577103.812	1883741.214	91184.17416	353000.0694	694402.054	335953.3035	410936.4191	169507085.9	168460763	151963755.1	156311338.3	159081462.5
2,2'-Iminodipropan-1-ol	51253807.32	45910324	94017487.93	92565365.85	60564058.22	52830234.69	70986919.25	67302101.95	70361611.71	70027580.06	46032722.39	41740426.43	59671754.19	58828468.47	72665232.96	73696855.79	57945515.02	56571684.9	65423078.74	62359592.25	73660526.15	66595951.33	9023792.06	62875833.45	65697739.81	62991923.68	40242302.71	39987057.63	124691416.7	117436534.5	124525610.3	119201080.9	130768659.9	143296697.2	194794800.3	190777399.9	137302158.8	140414147.8	155272451.2	163295435.5	1991351.939	2025820.323	1987607.076	2186070.533	1554578.317	47619841.96	47081920.66	49131902.94	47103638.7	50332774.33
PEG-4	86349567.29	88621467.77	196911100.1	205415942.3	56352357	74389707.85	82509012.13	93765730.65	82872362.5	84352512.77	71235275.07	78634507.08	65118992.97	65364985.43	65574828.45	71028077.33	62848028.27	82924028.55	48809775.74	68770299.72	81085073	81669280.77	71195479.77	74858080.55	89875279.39	121217036.5	52616158.78	70614959.28	159626909.1	156089529.5	195665958.4	177862454.4	88995790.57	114961655.1	159315589.5	178716526.7	100363608.5	115931452.6	184042872.9	158734779.3	46176483.4	66285286.88	42935823.04	42199744.73	41056162.62	155538541.7	153436844.4	154389456	162128225.1	159312330
NP-020082	66550866.9	63423989.66	102882693.9	95205553.16	73513357.75	66631277.94	77218311.67	65755616.57	120050070	111582636.2	58665637.1	57157224.85	71321464.52	71455805.14	76060000.46	73081291.14	68872659.8	61728334.78	82869737.25	79132321.87	80004545.56	71676707.44	90919233.52	83899086.36	160896887.6	152893739.9	66710866.66	59742144.27	113422599.6	92146278.98	198373684	184040788.1	176865405	173818660.7	181792772.5	183429785.6	106765377.5	99825113.56	151131893.5	139067273	2465901.562	1353796.579	2615150.552	2311185.209	2486081.606	59465951.82	60152950.82	66731048.9	64832013.64	64948490
His-pro	76818535.49	70651589.04	91622250.11	83839800.15	67736082.32	58936191.27	50719375.65	47725052.18	90560079.11	77133331.25	53601375.16	49928209.77	56416756.62	53924729.07	60429842.56	54226184.49	74321829.92	73169901.43	87208872.27	82263740.55	77696242.39	59710767.92	80740633.54	79815448.74	96842947.14	98996841.49	51000596.07	45874838.9	103292248.3	88235206.1	198266251.9	171515905.8	125416985.4	133695076.2	112119401.2	109818904.2	59462045.77	50865688.19	77462125.31	70527789.3	17512961.57	16909831.68	17504438.69	17202862.58	16477718.23	60331591.66	60312935.45	60745928.24	60189821.43	60772657.4
2-Methyl-4-quinolinol	63371718.57	59725911.69	98230904.86	95817179.01	61780476.75	53384207.13	67255976.22	59506730.96	114109085.5	81833256.75	61548237.35	42681270.8	47150979.12	40282176.47	67266117.6	56390639.18	79408435.13	78541540.4	60032043.95	51655499.61	60841228.67	47238172.56	74573143.22	59650822.29	96491900.01	84315263.35	45307633.06	43426337.58	84607063.03	70955054.94	177076817.3	165763951.9	174851543.7	130127647.7	203965849	189764897.8	171612653.1	149419768.5	155556730.3	150154954.6	123390.2101	326115.1255	142885.9429	123864.1942	125147.7998	46860390.56	45139212.08	44526736.7	47418953.76	47912634.46
1726196	72519949.17	58326887.67	141975333.5	132756647.5	95845182.16	78095615.08	73959689.26	79208754.31	91142668.99	86726034.26	45909305.71	48632176.08	61656073.91	82500161.29	182696738.5	190301524	75467058.41	69161749.99	91630268.35	90783021.34	78106939.43	92486094.91	67984826.04	58953581.06	71610045.4	64227918.11	62434660.78	38302744.42	183895922.2	162708779	96239779.31	81399139.22	79764538.37	78250471.11	109548212.3	97657029.05	108854929.3	106392259.2	109436953.7	117685056.5	1158746.142	809891.3283	2026389.879	2019841.763	1504851.202	57847273.45	73957618.2	70758642.41	51731673.14	43032667.96
9-(alpha-D-glucosyl)dihydrozeatin	22593236.16	19058157.61	41384765.72	58759207.27	1451777.56	1604262.165	33584361.68	19187752.96	45015468.61	34368438.15	201322.1264	571637.5303	24014752.77	22692912.17	46691918.84	33386114.01	56808747.63	48637668.45	34883347	23899118.89	40906714.54	27057402.3	12773190.01	7077282.947	51035132.96	48573039.51	206278.0908	512768.7205	54425558.98	55843148.23	132779993.1	191159414.1	6182959.545	6637332.337	123803219.8	116330188	168310457.8	211462610.7	88263752.07	139000212	108750.5022	99954.40736	128438.2564	102174.845	106567.5208	16353657.56	19051801.07	17528489.42	17383981.34	12458274.99
L-Glutathione (reduced)	1412675.229	1318813.685	1814894.78	1673940.425	1961445.537	1417127.04	1517054.227	1514905.526	1995158.915	1940190.798	1165092.619	1107426.403	1255318.254	1277196.219	1378896.14	1202632.551	1129941.033	1025737.396	1762130.41	1529557.513	1698870.854	1502175.213	1116259.139	1181100.208	2211290.932	2323494.477	1164890.331	1273936.812	1155349.638	1020940.958	2372834.582	2204631.902	1706193.537	1737250.734	2505923.596	2718314.465	2577576.909	2265171.733	4093781.482	4053381.272	95406.97149	82924.52122	143425.8925	132495.9533	90200.25586	153377924.1	159561405.1	181767433.3	170647967.7	164410115.5
DL-Mevalonic acid	17751587.16	1994208.376	51395548.94	45518718.62	31736193.12	19576587.3	68520458.02	46163583.82	89636210.98	3698511.696	1837802.777	977592.0376	51348663.36	34330715.68	32999271.76	1756546.104	53829919.39	2753447.955	115586313.1	3178069.318	43387003.35	51812822.46	1213395.354	3012711.718	65908124.05	68197401.96	4264555.218	15416031.1	41753615.44	13385121.12	113227774.4	110713945.8	74075644.46	76157318.02	177084831.5	185474245.3	149532368.2	135340035.4	273613263.2	280947029.4	1271679.904	679196.6974	2434423.846	883700.7217	1127721.831	31479685.37	20692264.39	37567775.75	34344638.47	49328008.13
oxamniquine	54166264.25	36213887.85	14105392.92	13343500.42	33743287.72	35071339.06	75476496.69	63999887.41	71992332.64	61611787.19	17083594.19	14157154.98	53981991.28	59854706.34	21080715.03	16080233.6	25126614.23	28832362.68	78774910.04	60797247.3	54356839	50807978.04	42903991.47	31472665.41	52837271.54	52588387.05	20417388.32	18925477.36	12376032.87	11294498.38	32588661.54	25957920.22	80576766.99	74890564.93	184647463.2	165659022.7	108663600.4	76564890.51	66394698.78	96231941.86	125507.3696	158374.0525	133587.8885	137763.4376	130824.0875	14915441.79	15306300.39	16613341.15	12321521.26	15667991.31
Tyramine	48066800.6	43708911.44	68609615.02	67614327.45	49755552.06	44661960.69	50601606.75	48974471.26	76782208.2	55407098.3	40680599.06	31161079.37	40750141.18	34325571.85	46225746.86	39029045.41	36638283.4	34831143.67	38913231.76	32649854.26	70071571.32	59536084.04	61571773.85	51449595.33	71288923.47	68458395.49	42966545.84	41078749.27	66401193.35	55129967.08	177918545.2	167053633.3	111872468.9	105409187.1	187196100.2	175380498.4	154249857.6	143579629.1	167569993.4	157293015.6	44816.57472	161598.9436	109023.7254	98214.75392	83427.35356	31241977.35	30957172.88	31538693.3	32001079.33	32220777.86
6-Deoxy-3-O-methyl-beta-D-galactopyranose	43719459.24	45636008.57	73903240.91	86781439.44	45841433.66	41214558.16	52043599.88	44953903.43	86003697.32	63478822.37	36786756.31	34273540.24	75705027.87	51894640.75	74060507.48	51078968.89	54264132.99	56494196.97	61733279.88	54135885.24	80375629.12	54842694.99	61393852.13	47713191.97	88854602.66	81887234.31	45997941.03	41144439.68	82562677.05	66642193.07	193313949.5	142707944.7	137886844.9	179281680.8	107603180.5	68640959.52	192714672.3	128238282	182064264.1	172262804.2	2471656.048	1768754.427	420890.093	2095531.634	2321414.316	39628701	38496683.09	39379528.79	41601048.06	41635166.65
Caprolactam	123341201.5	126941609.4	129730864.1	124101785.2	113484237.4	115246055.9	133199054.5	148148702	108377907.1	104109069.6	107978506.9	117194671.4	98046787.82	95981194.7	120412389.1	110005400.3	105693456.5	125334064.2	87661099.73	97006117	138881535.1	130379662.5	118542135	119245855.4	99099476.95	126481154.8	162167294.8	174251167.5	188503227.5	163343534.1	89231774.97	109920988.7	88132847.6	98834538.94	92225593.73	100829119	92355769.58	103971581.7	91484723.89	96930959.63	32788196.24	23809693.42	30905985.02	30186514.01	32205597.34	135123975.8	138182788.6	145458306.9	154322910	142285690.1
L-gamma-Glutamyl-L-leucine	35313686.81	32496944.84	52390871.8	51954625.27	28179217.7	26482364.87	31015005.15	31888209.15	44807402.17	33278241.73	40133435.87	29240279.28	55392726.5	48549154.65	22517262.8	19659646.99	21993649.39	21829988.32	33695699.92	30604117.34	63910531.18	57267695.48	28988735.25	24557427.37	63511191.61	59653684.6	25890335	24587372.66	49776675.94	44336759.76	153722418.2	141891548.8	72723820.09	69288406.42	202626468.4	183995371	83703385.01	72797578.91	138886629.5	140185027.3	100232.0769	85898.23782	109943.9607	101329.2251	102459.769	31080790.86	30598620.09	30529499.58	30861905.88	31477059.51
Anthranilic acid	27677719.22	26361703.59	53802434.48	50247742.28	65718950.3	56254386.09	70410037.91	70377705.23	37500744.61	35971729.26	81433119.71	73186713.54	74802528.61	67107842.51	28042136.85	38343753.42	14258419.53	14651619.16	36722992.99	32411887.44	89334430.52	77256013.57	9295604.249	8543995.82	44622124.56	43684047.03	60315987.66	61852349.84	110053223.7	93219751.67	144181356.4	138162362	102205287.6	92888481.42	190311649.5	180037174.2	160456455.6	146142315.7	55167869.81	47764039.2	39412.55121	39189.19328	1146206.866	38520.24783	861631.3993	41768583.71	37510825.01	35309574.85	40899643.65	43800488.42
Ne-Acetyllysine	23757327.07	18613417.24	18833571.26	18436451.97	12262865.6	9240272.055	54234349.34	43415004.37	17325037.81	12997730.65	8634408.525	7128755.293	46988439.32	46081561.51	14229904.4	10528292.34	16511287.14	14460995.91	21111470.58	14116457.8	118619779.8	92852446.68	5363092.704	4407652.056	17832812	17213223.59	8481082.63	8600267.594	21760206.94	14735344.37	59820170.73	67084604.15	59091660.25	52679407.44	206459117.9	206078820.6	91403493.86	87695516.31	84932030.17	109399326	171759.6866	117829.0481	303138.4643	150606.7161	180351.2596	21634386.06	22835976.23	22402568.19	20585628.88	20405300.29
b-Angelica lactone	1714934.413	763442.3178	4737127.697	1630151.781	619197.3395	3711270.836	680950.4443	3943314.681	886774.3459	1006417.882	3801035.452	3255257.739	470476.8375	4258004.783	4125490.122	4124686.836	3706064.053	3495380.8	886351.2638	4131533.889	890759.6006	1441284.699	1895376.117	1005904.221	1948787.04	1694402.815	3544132.994	3469020.363	650225.2624	1189330.68	2289796.371	1875446.543	1372088.879	4102874.097	155995356.6	175661452.3	1534794.332	2506884.263	4440056.788	5714076.191	2002301.594	1933472.439	87742.59792	1968978.896	86173.24336	17192930.85	17617838.34	19619392	21820399.41	19399979.28
N-(1H-Pyrrol-2-ylcarbonyl)glycine	33225547.68	21912777.27	35872304.66	36723991.55	50266920.7	116082116.7	29749726.3	46215646.92	47250611.73	37655246.61	29976413.52	34384573.73	28610850.55	33030524.87	24537303.4	24072269.87	21764093.17	24669511.4	27232527.84	50441971.77	28790748.1	20757203.86	50808044.62	44136367.87	43890746.42	38323515.74	72749330.4	53276430.87	41396518.49	34795309.24	31279450.81	76889132.19	183165281.6	141181824.6	28864056.17	36202607.64	52191554.89	177684316.2	29401766.44	27495844.55	266642.3821	125646.2041	328748.8495	220054.9759	121401.5946	39193208.29	36280180.85	36314433.35	51106481.99	42732061.42
(2S)-2-Amino-4-hexynoic acid	32072007.93	27609191.29	33683948.34	28607365.05	38159206.36	34054393.43	28762604.14	31531409.03	32773612.98	54847744.08	20525397.8	28021005.48	32168819.61	37386109.48	25198785.38	20070300.4	69718844.42	69025043.3	48243543.97	24930650.88	37575666.25	33002035.18	45792778.88	38493847.07	45762414.8	34296070.91	16839476.55	32411250.03	32472252.39	39230044.81	53400687.23	106142976.9	110877467.3	138085222.7	129773132.5	115477902.6	158085665	85194681.88	166090305	154085938.5	540541.2678	2228548.901	2093293.379	1616650.246	564854.0679	22534795.37	19550533.54	19126908.51	17653303.16	24805584.06
8-(3-Heptyl-2-oxiranyl)-1-hydroxy-4,6-octadiyn-3-one	25052006.38	22724160.82	8587275.738	8161548.533	120987721.2	105016280.4	26641305.46	23874141.44	14634936.28	12897973.24	63943772.17	57554244.24	46384990.27	43836299.43	1255514.922	1096431.4	178435784.5	160605649.4	9480683.724	8404932.625	20439875.97	17467906.21	6767224.754	5388110.864	39168163.69	37465793.81	16232260.3	15194410.1	3348003.596	2958443.943	11142749.02	11676621.01	3545824.264	3313613.089	9176954.981	7676638.053	764349.3698	790372.2823	9132045.579	7873401.546	196392.8207	219557.3904	174732.7081	54138.94916	164510.083	10869321.09	10625542.9	10902787.92	10541524.83	11373375.41
Monoethyl malonic acid	34269747.02	25559032.13	125230622.7	113178576	93501080.55	99521237.61	91047003.48	64547568.87	85056297.05	71302207.08	58504701.58	96057921.89	114487543.4	101243049.4	67325888.2	54981378.77	40509050.36	59886510.75	69494384.59	69289233.34	108710007.7	97807969.15	69710886.36	50443115.85	102751060.3	120630736.6	72203282.31	67452643.48	115917880.3	79509540.76	122428055.4	110546169	184060587.3	141260805.7	109239758.4	134244900.9	56601912.73	98548531.79	37822771.58	36555676.78	9200689.103	4432572.656	481753.5931	2527256.8	383898.6865	62976927.81	55404639.12	60152302.58	71815007.42	73456031.44
EJ4025000	281260.2599	242347.7207	2457231.577	2329144.296	2161961.671	2000803.764	1413060.377	1418235.936	804889.6008	761496.6754	2148144.187	1750016.888	804857.5944	723057.6578	1285589.646	1129859.474	175350.1397	132770.5534	560065.3904	392573.9742	7852363.533	6521599.283	134609.4766	144039.3655	2047832.822	2009688.03	350162.2349	294214.8474	11278895.83	9252094.037	178987854.9	160477765	1372157.077	1023510.793	1100904.658	435729.3373	421404.5406	1442191.937	827223.1097	937494.5013	75151.90793	79975.70092	51337.51333	75632.55671	51500.07203	3650847.226	3693602.871	3922346.31	3838795.693	3835546.406
D-Erythronolactone	41029538.36	48697763.95	4984924.131	3538161.294	31596482.96	184844417.7	18393021.61	37991189.14	40097859.27	60195940.99	66433363.69	61876431.45	7494220.928	31878845.25	9223798.242	30035364.86	86623734.02	74475527.69	6792148.942	44430771.1	6705813.427	36044303.21	62699842.95	121940109.8	7619231.196	4566874.58	45118595.69	50120929.66	5642453.297	51081948.09	7753298.315	11323695.22	5151860.041	6510929.749	8690614.012	8621614.242	7445172.487	10871226.66	6764127.176	9594787.843	6517006.152	6354699.013	5062251.691	6963747.756	8208841.177	79318297.33	79052077.05	81681761.88	85689134.33	16267611.5
4-ACETAMIDOBUTYRIC ACID	28379459.72	29952344.35	52527199.49	51569477.56	52742314.92	38971579.63	41577161.79	43011909.44	79874960.01	72507699.15	35743543.23	34037820.08	35917990.99	34904142.68	54950273.91	45626938.56	41454632.91	47544680.23	47679632.63	48228568.26	53484085.27	44535338.8	42057509.52	43053685.17	50234766.46	43788927.55	36471797.73	28588869.61	68768194.48	59820781.04	170823599.1	133700374.1	81630789.15	73875366.53	66871318.33	67825775.69	74897363.28	127259809.9	121927918.1	125672919.2	2141549.322	2635669.891	5372068.199	1576255.722	2001919.097	47939332.08	49107464.24	48565987.97	54024253.93	45596641.16
(2S)-2-Piperidinecarboxamide	5821167.682	132883326.7	137969868.1	117221515.4	31569055.45	50933770.2	159576408.1	57826836.83	60485882.27	56719341.92	30898819.65	59716438.24	158804801.5	58517633.28	60963702.13	34227494.05	32680916.98	111537125.2	20182938.38	177940770.1	140837996	120744967	103492727.8	130286266	135859848.5	137230193.8	143701672.4	141454725.5	42856967.89	67477363.04	22928966.61	148222865.6	167970161.4	212228895.8	74147730.9	40302886.99	59265318.82	63331426.88	30275083.87	36323675.97	43591854.78	96203599.39	50895627	8999356.15	25375497.28	69343196.71	196324636.5	148715819.7	26741791.62	69343196.71
S-Adenosylhomocysteine	1124758.287	666181.1804	1161020.676	1116317.786	492886.0931	430860.4303	924369.0263	695109.394	1389006.312	1244216.405	390755.8086	544784.6058	1098402.045	1008299.275	1030561.449	1033725.811	1136467.926	881305.4622	1110124.639	1367596.714	1214734.421	711072.5544	993859.4654	550256.1406	1876072.605	1474640.435	329531.4523	320974.2409	1667784.926	1018734.076	2213026.856	2108886.475	1736930.384	1700221.125	3390946.673	3679939.172	2937168.022	2503052.302	2693372.701	2409218.777	267994.5288	154202.85	321974.7152	158097.7061	165490.6204	158173567	148778542.4	151999719.2	158427701.8	169316166.2
asp-leu	34851482.12	30722708.75	60553319.19	53629112.78	33281483.9	25927312.11	47736180.57	45420780.31	88106141.54	52639820.31	8998630.598	31417217.06	50053876.88	43737715.91	43317873.95	38954541.93	38184150.67	5314947.02	59906889.99	45307691.96	59382680.16	47646521.77	38662836.69	27602105.07	83037052.64	70890499.03	25595097.42	26688540.34	60669923.88	60168793.73	156900403.3	170094191.7	105891859.6	138215235.9	145498475.8	126427359.7	129569781.6	152009686.7	171707131.1	171333730.1	528686.8628	410406.8916	718833.7548	429505.6341	549157.5105	41137608.36	39289352.48	35971012.57	34339282.23	40816498.51
N-(3-Carboxypropyl)glutamine	39943945.85	30738743.14	48430003.7	95756348.95	57556504.59	69114121.28	99445301.45	68714377.57	145368226	110170606.3	1637485.298	1820203.678	69829144.16	71513345.61	73751072.15	41410832.18	48193964.55	49948654.18	96732495.53	77584365.29	86247270.21	6999778.079	3611073.941	25324366.8	24173475.66	11125118.49	34997831.14	37784022.6	98253480.38	84774196.42	170294518.8	154680589.2	53399855.54	111144581.4	188162587.7	193565237	120641548.5	106529897.8	213014299.6	198583771	65229.65568	50708.97477	80087.34408	55445.68751	60094.76707	34444062.76	1752222.477	8897412.21	28773294.52	29223898
Sebacic acid	67216494.16	57868673.87	88493563.76	89359637	95075495.98	73497957.58	111283408.7	113619541.8	86011813.19	84925681.97	77311968.12	79861017.59	109699936.3	105116136.2	76679737.75	66196728.57	66969055.31	76184374.89	67174316.93	72696920.76	120689867.9	107538176.5	81187273.09	61783521.7	106839171.1	111131322.7	33770952.22	104063795.9	90318306.8	79427541.04	128499385.3	109942187.2	132929849.7	109735128.6	181655325.9	185960605.5	103415978.4	79301713.79	128262059.8	98255562.78	6252936.17	6675096.576	5581753.004	6543088.807	6343363.302	39937027.53	38998114.22	40794337.19	41093293.99	42351203.48
N-[(2S)-2-Hydroxypropanoyl]methionine	44792025.71	38693937.18	40045894.74	46268752.85	40780852.15	35823037.92	29959490.45	39653192.82	51558550.39	34819465.29	35433445.67	27764589.99	37975895.66	30402724.98	45106575.47	36504473.83	46772652.4	39975578.11	37652834.48	32574782.61	38010387	34450793.36	39367321.4	29600293.51	43062394.01	35601318.67	30368470.87	31095239.25	27768094.46	37337055.78	109449975.9	97659156.92	61618245.84	55950757.75	174155055.4	156038542	134153876.3	121416879	85293121.99	108381416.9	84777.14207	135713.5228	84451.23877	83635.75164	73437.09472	23210312.18	24610949.12	27688277.62	19470683.25	24876151.69
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid	16364035.74	13733867.62	4662233.813	4086283.684	137117421.5	106538875.5	18925823.16	16147633.78	7710467.495	6538808.054	22657964.1	18541392.99	28981265.76	23630771.7	274399.9656	176440.5492	170583129.6	142826564.6	2405080.598	1956187.664	17097694.81	12901028.45	5244164.774	3936559.731	28773218.93	26474800.72	20718123.48	18393821.1	953361.7667	737456.3657	5542847.405	4993471.504	869023.0352	717848.5736	4320193.969	3077948.276	509912.9096	418033.7197	5302903.077	4025612.033	138858.4291	78533.60238	82817.69534	81270.57562	76709.2538	14648349.76	14762009.11	15623211.17	14950148.36	15305922.72
Ketamine	20014956.35	17818033.08	4672297.034	4865934.562	10933388.21	8238200.85	2392165.897	2755452.444	85251581.92	71814906.44	3867351.188	3565296.254	25891706.31	24487911.13	4685680.021	3919656.41	70043370.18	64886659.18	53110100.18	44488537.11	2212553.455	2933144.282	78783970.64	64467437.8	183002697.9	175127606.3	15162436.08	16061446.38	88127531.44	65945872.43	72319793.46	60729751.91	86295413.74	78021675.81	8597524.008	5220068.623	65838698.27	53331409.77	5272936.761	3211241.537	64617.33742	56262.712	94197.35266	27214.68084	27202.06049	15993663.69	15469844.09	14431408.55	15211279.15	15370772
spermidine	23163644.11	19241485.56	30016903.57	26588117.57	27221710.48	18356576.07	46232083.56	34349745.92	45634240.41	30954832.75	33528553.42	31991590.95	21753989.59	21958667.77	60792520.92	49041292.98	35842918.56	25714276.41	68187814.39	50589599.49	33378092.99	25378670.38	28986093.9	18280842.15	38146180.93	35113623.7	6096811.359	6115508.487	27804486.46	18740167.71	57058169.98	46552775.52	49569700.84	45243367.92	72496683.75	74580656.49	176285641.9	155258818.9	117462505.5	102031317.1	316246.7681	246791.9094	326901.9521	289868.8871	305306.342	6572092.445	6738680.185	6916638.584	6928818.302	6572968.434
Volkenin	23769041.13	30952185.35	43731607.75	37627712.6	24090962.9	21463360	36284083.83	35353715.3	49769647.53	42332393.64	20798229.41	20811560.45	41027695.95	36586425.71	37355467.06	30612145.48	25251726.02	27546711.7	37221285.63	33301425	42390005.31	39570016.8	24577429.01	23248435.54	46867529.56	46319465.65	22188685.66	21201440.05	38441611.67	43116838.85	165741382.2	93952001.47	71764701.86	69756525.99	32207212.7	50099674.07	100698029.3	95530115.79	116925432.9	100295500	105898.6163	93917.07699	136274.9431	93643.16592	96796.71311	29400032.92	28124451.5	25456982.46	27252945.46	28449013.39
Leucyltryptophan	32102892.02	29133141.66	14893288.5	13673642.05	39038088.05	34141629.57	89509704.11	79738398.85	17017561.81	13946958.97	35209858.76	31028820.68	65134172.44	57849771.4	8814839.745	7562982.232	25669506.1	22973251.92	13768717.45	12596346.35	157333487.1	135716609.1	55427203.16	44114630.08	33171032.33	32675829.4	42829810.03	39075466.79	2981953.599	2519770.469	26594658.11	23689144.07	29379539.85	27309019.58	97578430.99	98924674.7	15871029.88	15172575.8	57430016.94	49868436.31	29331.33794	28237.90619	36058.91355	49228.06706	28034.68536	16387232.44	16003136.45	16236265.66	16417601.9	16934424.79
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	59426937.78	49131021.35	44592598.4	36705356.75	89183097.87	66417441.13	86408153.99	68045069.14	60866239.05	49025855.8	32546632.02	25951447.19	70561944.39	51976843.74	4498539.078	3796105.585	80492351.25	69505147.31	14307089.13	11888050.8	69114199.12	53561955.09	34070013.72	24498823.09	159242252.7	143492673.8	22352032.59	20963144.21	7460241.937	6034852.464	11036577.67	9063853.93	1458508.329	1350873.56	15612688.01	12363992.17	2445624.364	2192854.154	40098763.34	31429869.16	2205637.887	826381.6535	1925566.28	1840577.217	1932598.518	28599204.42	28279739.4	29132425.76	29050753.52	29596917.87
Dehydronorketamine	641132.1146	623118.2067	1099706	1422324.79	1499624.751	1290744.096	479861.791	446714.0165	6065379.05	5010787.508	403507.3116	363705.9775	578536.8882	565181.3685	683622.5331	589436.4633	11835140.23	11163713.86	3559575.33	1075892.877	661446.805	599019.5144	6361943.875	4994411.926	18420026.52	17658504.93	4446959.536	4511129.373	33421659.83	27715826.61	173455789.4	157607894.6	40076392.67	27722969.56	1416608.41	1369440.21	23997496.8	16475670.84	1288295.608	1257758.804	24869.59301	34361.15818	29393.79845	37720.78138	32363.08078	6643882.495	6626230.406	6717451.283	6326438.827	6741280.807
Dihydrouridine	57634574.88	24481207.37	2452644.06	29005594.67	45567166.56	34170283.93	27801509.11	35020341.2	38503721.85	33505598.2	41645783.99	126515811.6	36216891.37	11020203.6	4718538.476	12455596.31	3616187.632	15074371.77	1692156.323	2622044.577	39866109.87	18345889.21	128641827.9	121999924.6	30523475.2	40200877.22	54182163.7	55474867.15	4685679.565	47619293.89	97449554.19	87660900.65	7538382.68	9552189.623	5830398.115	6162207.691	99252228.36	153187819.3	22283336.21	13276637.17	114465.7564	176453.3508	366750.7716	223782.6492	225506.1383	79927251.36	86673505.55	74156236.89	79858802.19	57367176.63
NP-018661	43952891.52	40177012.87	70684043.82	72164237.33	166320175.1	154994711.5	76490969.39	66901625.55	26165702.76	23934648.6	71586678.55	43921421.66	136101425	94973493.11	70304186.63	54003749.66	24683840.47	3175588.818	23422407.01	20819480.52	90451270.33	78166402.53	35087081.88	30559064.74	57977341.75	47337553.42	60405160.09	57539512.66	39626964.38	33490178.63	47748558.28	48620715.67	54513975.54	52095429.25	83026479.11	74415006.21	26277832.2	25097810.18	49769169.55	45890167.9	811190.9788	658031.3955	496856.8164	706400.9181	682966.6792	22849947.2	20049154.84	19482947.73	27787671.29	27375358.85
Alanylclavam	48804554.54	46847219.22	49817722.32	51815085.45	60863667.74	65058115.81	54825936.22	58855823.11	55793611.3	67388312.96	10135525.28	57620948.38	47319762	54610887.22	56768146.21	60388164.99	41525601.34	40728164.09	42330283.75	43785790.6	71830258.27	70398255.29	59207327.91	712214.6285	76141360.36	76474878.44	67410316.62	66165189.06	52339994.81	54232843.3	122837489.5	118153903.1	128551354.3	132262346.9	147563914.9	156374119.9	115904823.2	107406673.7	170792300.8	151296715.8	206749.1303	154047.8289	210526.0249	164731.5528	118522.1609	71166644.37	71390740.8	73916556.27	72467949.25	73438324.61
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol	25248314.73	33053723.35	30871410.61	22035321.28	29052912.59	14448524.62	43173235.9	29823261.53	40508700.43	26959532.01	26900266.89	19528697.08	24282155.28	28420203.79	41967361.08	34920917.24	21665525.26	22187625.12	30879640.65	25788900.71	43550272.91	24506423.13	25548080.63	24370236.37	24518916.57	44211745.36	25398165.85	16695529.61	26088778.06	2832098.772	104107274.3	130492734.9	49618887.45	36577420.97	120613969.5	76154046.67	44931485.53	90533365.53	153119175.2	156703542.7	103067.008	165284.2556	83195.79196	85997.12677	81604.13474	18690680.68	17509450.52	11952089.05	9925155.67	13089025.24
Cyprodenate	30072714.46	36857118.55	69290922.62	66078738.62	55668301.58	64068127.36	43878548.35	53329827.42	44480433.3	32086719.44	102465577.2	129694179.3	89253257.19	56450691.45	53786807.61	63409357.56	102670583.5	133048593.8	31058830.66	60472297.47	28778666.19	34047154.51	68245925.5	61366024.43	58586597.92	72563451.5	33534290.57	54019481.53	50567766.43	78028194.06	55436871.39	49171997.89	58086071.72	47540726.27	34632288.73	71512209.88	41157772.71	40046108.82	42001918.12	18265166.47	35210354.75	15991924.88	25101755.4	34455421.74	17039624.44	87159445.29	112472466.7	168891515.1	167959879.3	142914589.2
(+)-Riboflavin	70441863.67	66749524.91	77002836.36	70705396.24	33110385.24	29905719.9	80573474.87	71636197.18	88642832	79788146.66	38141090.51	34526646.22	25301603.52	20474446.2	34601379.22	30791395	42361609.69	37694444.92	34156388.18	29986159.17	69587253.32	63242279.61	54005959.9	42266811.07	55798643.65	57004253.41	43923455.04	41134649.48	170486101.6	149908439.6	48500256.07	45213349.77	50493578.16	48808321.83	23913297.05	22085275.75	89853794.38	80787124.36	48269445.57	43773240.94	90729.00269	119178.0957	80790.11247	116710.2468	85530.97575	51631427.75	51843834.61	51979147.13	48899773.84	51836461.76
5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one	11263399.39	10222498.37	26889209.24	24850641.06	18128956.44	16137009.33	23743021.09	20627590.31	3412406.314	39889752.62	19121544.26	16085999.74	17169212.23	15664918.1	39812708.82	31811875.8	33789532.39	32354864.69	18895890.14	17253947.77	20877897.27	3361749.08	14402107.18	12822514.01	9399070.479	25790274.46	16123378.29	16355746.62	40084453.92	31291563.52	119971048.7	152006711.9	42097320.9	114082876.8	207880513.4	190294074.5	122745584.8	115884368.7	17402789.81	16263667.66	154737.8154	100305.1966	227257.7173	92463.05316	104502.9811	13082474.25	7044175.127	14756828.09	16286818.59	21698497.06
7-Octene-3,5-diyn-1-ol	9068501.71	7295882.551	6167814.083	6093514.039	4573206.599	4647319.214	10967038.12	9043214.595	18381381.43	4035533.362	2193391.638	1978500.705	5776087.382	5434381.857	2180994.868	1771645.377	6604013.637	5966261.595	9932723.146	3137724.127	10325248.56	9091458.427	6445511.724	5541646.47	6899891.381	6736414.015	4047365.756	4303265.36	4595769.019	3334712.835	49259459.33	45402565.66	32725580.12	47344945.46	169699448.8	159223359.9	63112215.6	70681456.98	30245914.27	24186664.12	255675.4439	245825.0317	300663.2826	235869.6084	262242.9127	8181501.484	8037421.537	8840622.31	8761933.287	9082129.713
Nadolol	14403781.01	13994255.25	22998187.61	21098884.73	15386444.53	11924446.51	14538260.1	13474546.48	35988072.25	31617808.35	28955658.29	26203753.17	10732819.82	10645659.18	34920983.1	28590903.54	34072182.22	32258717.48	16702559.44	15319723.02	17795281.38	14764148.96	18069906.96	14601277.64	27444411.66	28263369.75	15135211.24	14700725.3	33494457.12	26042534.93	153228883	148962593.1	78738416.36	71807801.92	69304682.27	65508318.6	167351732.5	149987750.6	127596543.3	123099707.8	33556.67454	41769.21787	40335.40579	37797.50913	36447.69859	18098546.57	18290757.04	17825063.84	18082176.45	17455884.4
2-[(Carboxymethyl)amino]-7-octenoic acid	15766935.36	16469470.23	15315701.08	13455242.68	14082524.63	16164459.18	12309732.57	11177747.78	46281905.93	40027119.78	21302258.24	18756270.47	16600752.34	14029957.31	23503616.29	22674388.65	29010304.68	26495671.29	14999932.58	14361515.88	21839323.85	19854160.37	24421787.99	19569903.89	42648759.63	33401610.57	16731969.51	16206580.37	31554159.65	15070894.89	120125570.2	118691097.1	86595414.36	80954739.82	69748882.46	65613904.43	170074433.8	145094324.4	84174337.43	72186362.12	179514.6013	152528.7605	197773.3381	136329.9094	133778.4111	20346548.08	19988828.97	20215911.97	21107746.47	20868962.17
met-pro	58257429.92	56914878.7	39745203.76	50092276.07	25484944.21	22824684.77	114084749.2	159111447.1	92245203.03	55320931.72	39971509.31	29075786.87	95304227.71	77017627.74	43094421.37	34831120.05	47851162.94	45070038.84	50285323.88	40452022.34	117402596.6	77836627.05	122788176.3	89037293.25	129117411.9	84594060.49	68864228.7	67694129.89	34818398.25	28950679.39	98775206.1	128234072.4	83373888.83	70247297.46	172955581	173934283.6	41501061.06	37705471.28	157959550.5	144258835.9	237470.4929	208938.9833	163258.3839	206424.2294	185959.5621	32546722.23	28839838.53	26878354.8	30496590.25	34320925.74
2,5-Furandicarboxylic acid	30658816.85	75445746.67	6948066.586	17318621.15	35048036.44	41746229.9	37036811.6	53917955.53	11762590.82	61149669.3	74445472.83	92578283.35	12330807.26	26048659.39	17880046.52	40021316.43	34805131.01	54090101.81	19842805.54	85808681.91	28669256.47	53808049.36	140835254.2	179312451.8	44133531.14	62021172.73	48417311.76	40788313.94	18957360.73	37547116.74	3719879.022	6295783.414	4722658.936	12838181.43	5411397.266	3572374.48	8550012.108	12998559.43	3571018.308	3058230.413	160315.4982	177118.7599	143096.4005	160910.67	149358.529	64244555.97	65654593.54	66289988.68	60919186.43	62891276.29
Acetanilide	42922874.88	64083108.77	47928511.14	48958645.85	63253127.45	57310251.7	93778635.61	74823793.76	64636507.03	65733451.94	45337896.96	45792898.55	43398983.42	70140249.91	70539034.47	67288454.24	53290655.19	43763559.14	59350452.47	48388179.91	119901994.2	105788842.1	75913269.64	67760928.84	63100888.31	71878469.12	68986594.79	76372519.96	57658702.05	52678951.83	144865765.8	161535451.4	52154671.45	110865883.2	136346805.3	134891904.3	72551027.25	73240072.26	91185721.15	103056438.4	133449.7287	131049.9894	150382.6181	2467911.919	129335.3668	70668747.62	73770726.76	83175219.38	74526786.91	76764120.23
Hopantenic acid	22925532.09	22166237.14	19840217.66	16911061.9	14365826.06	15934112.59	12095354.57	10932962.81	44923307.57	39606579.05	20565944.47	17745258.86	18600353.7	15283458.6	26851393.26	25746291.8	37636059.72	34158776.83	15352470.21	15112079.85	14276212.62	20186164.97	27983257.19	23593223.13	43166822.95	39640079.87	16603343.89	16220507.2	35009201.22	16821664.11	118416346.7	113249763.5	88284030.53	82119816.17	111412400.7	48004902.46	167219243.5	144409319.5	94990841.73	74871171.47	301442.282	222530.3719	307189.7366	207316.1938	241596.1157	20712287.57	20475839.7	20735838.71	21751311.42	21138939
phe-lys	63310574.15	58279706.52	32191848.02	29400840.13	53262065.51	49929144.58	80676450.3	76290814.58	133895385.5	103293883.2	23218174.29	19964122.94	57691065.44	49487963.37	55623434.78	45827540.29	29658204.16	29044901.38	124471146.7	112957589	52376110.75	46649240.25	52981535.71	42411016.95	97115144.59	89337569.12	41640644.24	40942039.4	33166765.16	28472183.65	45548636.91	42194421.2	129472275.5	125473132.8	156042468.1	156635560.2	87454297.78	80227410.21	143029310.9	140424820	36155.1678	35320.43998	40739.22423	34413.14712	35511.52917	27159974.47	27277036.88	26620606.07	25592660.11	26399085.69
Desthiobiotin	43871107.67	42227762.01	18343700.05	18670581.97	97145443.2	82062009.14	36890012.6	32221260.8	48139195.6	40059049.92	150107203	130553736.3	58092273.91	52512127.31	22487878.13	19653736.44	80031646.69	69353717.62	62922478.16	56107323.72	31006946.44	29715946.96	13429305.61	11456669.66	71762942.77	74365170.52	18740806.53	18035663.18	7596211.126	6685674.876	12649191.41	11742447.2	3940295.33	4165712.848	19844997.74	21649930.62	57800795.45	53637206.93	82264238.86	76864108.45	126513.9702	121565.0701	150655.5198	115053.4012	103305.8169	14808542.05	14820880.06	15570709.55	15417534.55	15491324.66
Glycocyamine	60507884.84	69456066.36	91435583.58	54723304.32	56439013.73	49036840.63	93319399.57	84427763.44	133757180.2	83455317.8	100184049.5	105622501.1	79937965.73	75325009.6	136781005	117328925.7	74931051.87	86064709.85	89898060.83	87827654.19	98127598.67	94195333.41	54161867.45	58183650.1	87059210.15	56242623.68	44745986.06	40353274.87	150392330	134341640.5	66519977.03	64452082.74	57013113.42	59969100.54	52132419.89	61200660.71	58388130.67	55302538.49	71643461.46	72877688.18	150616.1077	155752.5785	120241.3228	100814.3623	478528.2364	117387677	118208399.5	125453899.9	110679492.5	123792335.7
WMH	729530.6877	796436.7913	10169329.81	10281933.32	11655675.11	10933259.35	31531630.51	31311545.61	18920247.75	17855741.14	1473248.886	4963578.26	13042643.8	10724868.62	534593.5225	6140265.034	1349527.691	1315444.14	7785424.15	7400502.769	22824301.08	19317730.08	7128591.222	5191915.574	20994771.11	21218715.83	6417670.351	7444441.777	12070189.4	10030504.59	69417952.04	61896725.22	23574855.41	19785251.4	163231818.8	154545962.5	4853054.052	3155958.882	76782017.81	76990279.07	65856.20287	57821.60941	82740.36881	60166.07557	62360.37058	11410942.99	10811378.57	11047359.67	11180179.46	12176351.87
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid	21473855.1	19379911.04	56567044.36	46526549.44	49187019.34	47397042.79	37407343.68	33517842.77	33029153.04	29647559.27	21307516.52	24434002.97	40576324.82	40594439.07	36596460.02	41828692.86	21025655.71	15030676.78	28675633.07	24330417.04	43725981.35	46381444.83	30704859.86	31200498.41	47162469.88	50495642.23	50046130.09	46010766.07	33278121.38	46434946.28	60879865.63	60496536.51	69685854.99	70618857.82	159897600.9	162099693.2	45215478.49	53327070.13	69463749.42	64233931.5	2697275.785	1833301.001	2853447.459	2201013.591	2138242.529	25851401.41	22952522.06	24490556.68	30283771.05	29331886.7
Glycidyl methacrylate	64232032.8	62363263.53	65352377.22	61073496.34	50838184.29	42255014.66	42572230.82	40910791.62	41594811.92	39885390.08	55702384.21	49893065.51	62779993.14	57367538.35	44018031.16	40814679.14	37362056.14	36816778.89	62003226.09	59213603.79	53802560.17	46392883.74	42550109.88	36504633.77	73630864.84	70021141.3	125812089.5	126216092.4	33925488.62	29470278.85	72564326.31	64536666.48	71372677.69	69084052.81	80846198.23	75909342.87	59117643.24	59151579.25	68964922.45	62324919.34	142919.4722	268795.6834	147653.0541	195468.6878	152852.3747	124146665.9	124134066.2	134144017	129637376.2	137444928.2
HIAA	27582268.87	26065509.5	56144854.14	55672325.25	37059091.59	31434839.5	38073329.9	34977424.94	40080853.85	36476656.84	36224221.31	32598217.12	49532817.43	46112235.99	38773112.18	45600694.95	32029036.15	30046580.9	49939817.32	46021994.2	50933919.39	44553013.12	27220375.23	22543993.11	51541760.91	73672726.83	25204109.99	24533881.05	67344950.18	62648039.96	148420487.2	137299229.7	83978164.45	80035675.71	135550926.3	137665594.5	73708627.06	65235378.65	109369985.9	105785174.2	171504.6	85503.65678	236261.7092	125727.4109	141141.7979	27355141.39	27112285.42	30609273.47	29718997.25	30851538.48
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol	40614297.18	36484448.07	43951620.08	41341180.32	32175396.85	28560199.09	29401382.53	28177529.43	35276388.07	25831293.86	37352526	29874472.26	38002305.89	30458080.74	32072583.52	26935129.54	30554589.74	28723913.16	27698742.49	24588356.69	41238543.64	36437128.04	30287117.75	23913732.62	49654839.79	46252785.92	24303729.67	26421472.72	58212455.04	48653043.11	146889033.5	151389131.1	100417574.7	94829650.06	101261802.9	119991297.8	44699087	48453487.45	46687999.7	63947107.75	14110199.71	13853252.97	12985495.86	14529708.57	13265388.56	30997171.48	28902708.71	29737411.58	34456863.04	34200687.49
Cyclo(leucylleucine)	8199813.705	7828777.814	146519281.2	138514827.6	6928026.901	6184215.78	14649690.55	14061019.21	51406819.9	45269104.54	3909397.571	4641120.541	59193681.95	54898850.23	85820788.87	73361337.43	19787122.77	19857596	32981407.5	28758404.97	11128327.09	9588162.383	9439172.171	8520991.409	31270669.26	31252875.03	7806147.958	8294677.314	20163362.61	16482338.02	45865730.38	45187257.31	41592955.85	39225071.66	21546683.45	20721140.32	45714989.75	43849297.42	130495305.9	128833715.7	402607.994	594316.9743	477024.6089	436177.1359	316871.4717	17187820.83	16937694.72	17960362.19	17592687.93	18409325.03
Dopamine	40301130.4	11237075.28	26108607.09	25885481.36	33096137.07	30772764.99	67365039.49	48747121.61	56250541.91	21065184.16	25212456.91	23196950.77	103347404.8	102941802.8	17568830.47	82668206.19	11422435.05	7041941.149	24491634.69	134520588.4	115473483.2	9308074.551	34366930.05	16049856.28	109031246.9	113240619.7	5606752.956	6330737.077	8033876.778	4321604.7	140108051.6	119746312	8688070.14	8831366.125	63705229.05	62626938.4	24823821.74	23522706.37	68585736.32	65020120.74	505582.3065	374528.4213	129417.2892	394121.1104	460180.2106	4411185.35	4369420.651	3360363.789	4000184.973	3663095.693
Pinocembrin	45690119.55	39133145.07	62810400.11	54246005.51	20942446.07	17222715.91	14037957.87	13360426.43	138628006.6	115190150.4	13927875.12	12265082.17	9320941.95	7912796.144	6206370.61	6194038.97	20996446.44	18329121.76	7643798.812	7318917.778	10791753.55	8582396.983	31032024.11	24115982.83	21073122.97	19578513.32	23009302.71	22584950.56	11951582.18	9517577.979	49984398.1	41614466.09	153026684.1	130441897.9	49291274.91	42645266.99	13194662.62	10882790.73	24933101.56	19978543.85	60212.71605	98028.96177	57102.02785	58599.49017	53395.55066	14668795.05	14503761.84	16048515.57	15405308.81	16041175.87
Aprobarbital	15432777.86	15124478.31	17626304.03	18964174.8	24559108.76	25181635.27	23326039.5	20049881.57	28703685.4	29786639.27	133294.0755	28889418.94	29125580.7	23314971.76	11809584.95	9414670.86	30412299.53	28000089.56	15042307	13680647.53	31746894.71	30793978.35	22234691.98	16351300.28	30332955.95	29777974.28	19307154.72	19936651.45	22132218.6	17527983.07	110120984.6	103517984.3	109299670.1	112229174.9	96682500.26	3119330.143	119798821.7	118526875.5	101421961.1	99672369.54	27316.02018	56931.95704	27693.16764	38913.75731	32175.47684	19714123.59	18734704.06	17755988.69	17303662.75	18739308.65
3-Isopropenylpentanedioic acid	44223493.1	43067995.37	75787187.79	72068041.77	53920909.02	47140120.78	56400447.56	46481519.13	100709976.8	92053725.63	41329527.06	39690305.78	54103378.55	47457135.44	63382670.06	56811936.17	45846128.43	38222315.88	63280373.4	57793610.58	57072551.85	50736281.89	70433168.17	64303963.39	118866341.7	114624733	45563852.85	46259022.54	86005520.19	77442369.83	141717370	136661428.9	126554584.1	123313070.1	142922478	147776912.7	78868640.13	70580698.72	117277035	105699673.7	1706853.224	1061955.936	2103567.647	1581685.084	1591092.347	43372099.95	44523389.98	50483129.05	46634798.72	47409681.73
val-phe	1450492.693	1233725.653	328374.0312	338628.9553	577156.2193	572695.9211	524922.4118	730497.5607	1749096.334	670389.5065	627038.7554	397384.4005	690448.0184	336309.0515	554947.9357	945518.1601	1239056.306	1312162.668	845036.9087	415523.0225	2732678.26	1603468.712	1760510.927	1104186.103	2448800.51	2091575.194	582576.6842	342317.7677	300257.5649	276073.3129	9186317.256	7523718.63	3040231.936	2518088.363	174692810	151630257.3	3776254.241	2670687.921	13813618.68	12850852.64	59453.55102	48393.98022	80577.63734	46763.85284	93460.85143	3883987.179	3329344.29	3528095.845	3581806.781	4522169.799
2,4-Dimethyladipic acid	59176610.88	54985014.14	49599804.39	47678195.91	58062584.89	64101746.91	68819570.29	67189941.23	83855039.31	76882507.93	65933370.55	58892668.55	68594871.32	61850638.17	37122143.37	35459853.03	80233202.54	82830316.22	81364469.39	84752691.26	59360745.49	53484903.13	52901015.67	48279129.7	118484078	105739303.9	42374540.82	43396877.33	60124915.49	64135834.57	119050670.5	118284453.2	149677889	136509366.3	98772625	101112455.2	112627474.9	106218820.2	117713538.7	100785277.7	1524173.674	1232505.914	1303489.665	1268284.519	1026521.378	45359778.96	44988608.65	48258547.54	49749658.17	47886269.11
N-(Carboxyacetyl)phenylalanine	17186839.71	16036945.7	35926367.13	32989720.84	16977631.86	15167422.53	23184710.33	19776926.27	43266997.81	37688424.67	13732580.49	11902155.84	26539134.46	23497394.5	30751099.83	28242527.36	33910666.94	31542434.11	27586890.36	23526894.31	30598279.17	26295121.22	26563975.22	21543459.11	46403865.97	43196401.93	10796326.14	11055749.25	56064100.37	47219644.5	104614265.3	109545734.2	56534092.45	54423012.34	128844274.9	126560966.4	113010947.3	106473476	156112465.2	144320819.2	58112.7281	59968.72027	82017.80033	55729.81775	56412.72681	24066934.86	23626684.25	24273672.87	24114412.17	25046794.68
6,7-Dihydro-3H-purine-2,6-diamine	35637864.43	28355559.2	21129167.9	1381200.724	36937253.49	145663984.9	45330373.03	110441188.4	21173384.46	137513968.9	35916195.57	15272416.98	9410139.191	24259485.87	37401365.15	22698639.3	68019614.64	29104512.59	3254029.719	3239569.803	8248759.143	9872689.414	15023262.45	39818001.23	21458750.43	30024649	10734190.01	36993783.18	47867159.4	25190251.31	135472614.1	52684407.32	41498326.21	45459110.5	65412784.31	43173233.5	95601421.42	2524464.565	3994170.962	173468750.8	72677633.02	53336961.27	6234069.945	63441412.54	60901899.21	91538754.65	410740478.2	99247091.87	106694134.9	83105323.59
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate	17072858.53	18550154.09	19942230.04	17477911.22	31749141.93	27156307.06	27429161.73	30394991.6	25856943.31	39254394.36	19392451.22	15179177.91	29069027.43	32218506.42	13575930.08	13574859.68	18084394.73	18502401.17	27436923.87	24847475.26	33362503.4	27493643.17	25995598.03	24813383.67	25065934.27	24006085.59	8121055.618	10436324.89	27884605.82	25386860.23	61802936.12	65322671.13	88882700.37	88480659.04	85044385.73	85731224.3	131923938.2	114848986.6	148205029.7	142139088.6	914910.4132	411502.0205	1418580.21	361384.3949	122663.4512	11485520.27	10746861.49	12529629.58	12894039.31	13795700.88
(6R)-5-Acetamido-4-O-acetyl-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosonic acid	32764916.14	32890352.33	41831828.94	39537506.9	51222524.22	67818148.76	53061865.23	52243701.45	54795539.12	68879644.66	46152264.2	82999774.06	33162347.33	37346700.51	46465556.98	51749934.41	75870119.46	73982972.27	45533009.43	43241535.83	47474856.73	42233651.9	62022999.97	69886756.66	51456424.02	53962594.02	52186115.52	49108741.02	52687101.26	59795005.89	107369314.1	119215688.3	105871908.8	100438243.2	91917553.24	96860030.41	151463789.7	149153578.3	105135487.1	98085106.93	498471.1382	389839.1573	532566.6569	398740.3812	437440.6235	58145689.93	58425533.02	57315434.96	60137553.26	56695950.19
Atagabalin	7813609.759	7554264.293	137287209.3	128167618.7	6738696.84	6688759.21	14081836.34	13652664.28	51092084.4	44546999	3970526.843	4277501.654	55290541.78	51593020.13	79631475.81	68797626.95	18834911.65	18641961.72	31909834.63	27730432.43	10780709.69	8990739.617	8932912.777	8408048.391	29958118.65	29856687.67	7897178.911	8224700.88	19696972.76	15854007.34	49630961.27	48508751.11	44850526.13	42188379.91	23357321.2	20486479.33	47753326.38	46154423.08	127435839.6	126215276.8	256236.2037	229274.248	204690.7843	240807.3955	272369.56	16652955.76	16448870.61	17378915.76	17190404.65	17718147.88
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione	17462977.06	18718456.23	23452892.06	13205282.91	5013766.967	6704037.137	14742789.71	14972919.56	15788513.29	18435860.38	20333019.57	23779446.57	15990142.05	10445070.69	22023227.85	24011097.83	21116662.52	18436692.93	14562850.49	14213078.18	19271909.91	18207145	18158247.55	15683803.87	20296003.05	20361663	8138219.071	8197600.284	20523459.76	11387322.95	17705534.2	16970685.26	15090060.61	16585316.21	15177911.56	15909520.04	47175814.68	37009540.14	17552151.98	14978568.48	101625.4961	78475.93258	206868.0438	77283.11925	79726.08628	129898593.9	128299091.1	126776886.9	135384822.3	129666926.1
gln-phe	15614900.08	13456964.25	8394277.017	7159426.666	9916722.634	8693271.569	16707851.69	15488619.39	11440527.18	9015834.211	26204229.59	24685512.91	11995098.41	10987314.14	30921073.69	27473672.34	12964336.73	12030655.99	10588020.29	9469793.21	13138327.11	11914404.28	9042420.059	8101026.396	8399357.193	6998354.491	22760262.67	22113489.63	23036208.58	20369904.63	82559942.16	76817622.17	138435281.9	126304607.7	19962937.07	13528382.63	346097.7785	216605.5066	6924646.431	8664369.421	33019.76803	32737.71057	39159.99208	31439.46606	31372.96449	9972068.674	9845917.984	10038167.17	9664198.817	10289900.34
L-(+)-norleucine	38707738.26	40668792.86	77453237.83	48915602.11	59052413.1	52482664.75	30985729.18	31434431.97	36198760.36	34216786.89	42858914.27	41851117.72	33751033.29	37009656.15	49978365.54	48887077.18	51127088.85	45926575.43	31589475.57	31479199.9	5056822.532	25603333.42	64862205.51	58644446.31	30204011.03	31546019.58	57581889.74	58697944.19	47610079.64	37112939.1	36499065.6	57180196.41	118755890.9	133771457	13114921.03	13364218.32	126413461.2	126880640.9	67241277.84	65630676.18	1112266.204	708090.6303	2032594.673	1029046.52	1079172.107	31195137.58	31128717.72	30586078.72	36310926.44	30995053.35
L-3-nitrotyrosine	56558633.46	52346395.95	65070751.79	41898451.84	90241713.73	82025393.75	50676966.93	51358040.13	62238460.7	51092009.38	111767719.3	100398775.6	37671073.08	49134077.55	60856528.63	49555205.96	67007130.38	64524668.4	46090118.52	45303291.47	58114614.72	50062614.95	45009580.07	38661115.6	62603312.3	58721020.86	58538190.73	59119436.84	57366163.08	51915727.96	58449088.37	85212052.42	138721256.6	114941365.8	106005167.1	113701604.5	114654392.9	100124509.7	92802027.24	94494084.4	223499.1727	289801.641	267565.5241	251081.244	284759.9198	46174366.74	45478737.27	46035114.28	45728453.1	47321260.54
4-[(3-Aminopropyl)amino]butanal	5511523.488	5692233.428	9807407.39	9602049.27	7429149.299	8324770.671	4738784.622	4057986.569	10533973.57	8906953.656	6570399.023	5886663.758	5288403.956	5873647.032	7959140.035	6082734.726	5195865.853	5389316.37	8126406.748	9080499.51	10675434.02	8904286.887	10431632.37	8128447.303	11294181.35	11458581.58	9167983.729	9505782.621	9609409.561	9325941.742	54018025.51	28624099.95	40480894.66	36280782.6	140574968.9	136029572.2	46573527.8	40153543.82	114659839.5	100658844	91260.43052	80044.30919	106640.3826	140157.2482	87788.30281	11837380.37	11343549.15	11413992.93	11728287.44	12364372.79
leucyl-4-hydroxyproline	28064849.48	29321636.13	39541664.03	26287904.86	48922636.14	34507909.5	73424576.89	46129311.97	52750653.78	59025850.84	25483152.45	52352546.65	22823737.41	40639034.56	21754950.16	55616731.2	40936931.26	23518590.07	29215636.25	46208944.1	62977029.74	31503006.52	12014364.98	20971185.99	59742108.91	41532535.19	30522636.33	34151887.76	25348209.29	6638515.634	33155481.98	129196546.6	130772226	94374031.56	120573427.4	106839078.9	80913756.57	108598655.5	100092729.4	110020777.6	346660.7976	254684.2632	368375.2012	294305.5563	233149.4637	32830856.65	28852270.42	36633208.86	59320561.25	47035755.08
Gly-Lys	35623066.86	29752697.74	3354674.197	32851308.43	61364484.84	58913045.33	42399944.97	51295578.3	45100032.45	53761168.67	47408499.02	39139720.23	3718230.284	39694692.1	33099509.26	31826517.93	64600658.61	65156481.06	34968702.77	34894335.6	61448752.19	74481772.65	57586474.02	49339179.83	82475605.4	68008660.77	23619492.14	36634367.58	40555475.36	34161291.77	120255671.8	4881414.61	3880529.098	7626333.112	49104938.06	93495437.16	53046198.15	12142001.82	53471446.36	116227170.6	153004.2333	124096.4249	111770.6127	164677.4428	136028.0988	36883336.3	36547180.44	31565526	31920000.57	30485458.31
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-ol	14242534.06	13697971.94	16696029.35	16057422.84	2957271.963	3071702.204	2846466.578	2617488.97	22840827.57	17847881.62	2919972.249	2718424.733	2343343.486	2234911.13	27677373.64	24629922.44	48318386.38	45817002.33	24579567.66	21352432.14	2954193.269	2327093.373	4164252.189	3824797.071	17139660.99	17230342.57	2612635.522	2747564.749	27378305.67	23315562.27	130516077.1	119488637	4782449.695	4432779.61	3310354.156	3031854.789	5876889.195	6047134.858	10418321.12	6787063.892	5885092.07	5787450.026	5753521.498	6202605.276	5980442.881	8089855.205	7965368.679	7937532.61	7926344.811	8189849.726
L-Alanyl-3-{[(3-carbamoyl-2-oxiranyl)carbonyl]amino}-L-alanine	11776335.75	16054050.13	5307419.308	5527017.73	1129162.232	3788792.368	10477061.1	14511107.24	5824419.164	8504707.401	41809898.63	35298011.65	5426593.613	11108048.36	12176294.6	16459438.87	75962817.93	135909705.6	4167132.918	7773302.72	6189774.74	13598749.35	16876756.19	6500305.056	17001387.93	12259980.26	13525226.42	10318548.5	5602904.14	12843058.65	14405261.28	13683956.62	9028857.628	5178327.195	8669112.109	7925867.939	18505831.42	19093250.84	17490917.45	15699808.45	84834.34141	135595.9324	86420.63392	111575.0447	98163.20527	7427638.909	7653648.385	7316377.911	5746062.63	6293018.709
3-Hydroxy-2,4,5-pyridinetrimethanol	51192177.45	47339433.53	42630803.1	37823848.18	65296582.36	50517099.56	42405786.99	44527142.95	36139186.67	59129602.01	36974499.29	11053193.28	29116653.67	42501503.2	46724713.35	58667380.19	45195814.4	45005071.39	55235957.67	41312930.28	44310812.86	41515008.15	35645025.88	16118062.37	49386671.09	50569450.82	63226086.37	75839702.1	38209362.98	74406327.46	122363746.9	120997189.7	82265276.78	92817631.96	78743673.36	84573181.83	113554981.2	122818886.6	101888211.4	99244561.27	1443572.947	1320352.901	1644479.227	165026.2641	155622.6232	78802440.22	80976048.77	70142191.11	70826620.15	63661368.06
Bergenin	7612418.864	7210505.937	3866052.355	4087066.508	7423954.128	6627130.612	21882613.85	18427074.31	4829250.822	4448607.88	9881569.573	7179907.92	12164292.74	12228137.02	618425.8751	2178662.278	7039144.295	6932897.262	2842421.198	2685326.908	31635810.09	26645616.1	5375902.747	4193282.257	5271944.848	5350551.368	9234618.797	9330163.903	1721894.378	3974071.878	9014314.86	1775445.896	18572334.24	18285893.2	102436975.1	121944456.3	1649227.665	14582956.37	2199120.398	2470820.911	147877.5059	181565.4844	158143.3729	160293.2862	154824.9661	8550186.156	8729276.628	9500679.28	9467617.553	9342922.601
ecgonone methyl ester	5747596.163	9322901.329	8788075.448	8247807.311	8737724.549	7638072.183	8713133.306	7694656.571	15062705.59	13320436.55	7089113.108	6830805.812	7415371.372	7811645.961	6926078.995	5883907.87	19833622.71	23374325.07	8390939.783	7555168.401	11797117.34	10604102.32	11928398.76	10584583.93	17206683.81	17086642.15	10648173.83	11317036.22	19229020.99	15134744.05	128548005.4	110515521.2	78192120.85	67036854.02	99524737.16	99298435.49	81976467.03	81492133.65	77468460.39	70272978.29	1316937.859	1411868.387	1230731.245	1754151.55	1221604.211	13440400.67	14104820.37	15243532.32	14687716.44	13841493.59
Aminolevulinic acid	47165719.96	21497813.19	72841939.3	72004781.01	50164103.14	31125067.28	36759375.52	27925652.4	98033975.48	52473474.21	33731604.54	38841248.2	33960553.24	28205812.51	42941174.75	44382726.99	32160390.17	30095590.84	64473151.1	43583955.43	71494110	51354149.56	36140532.84	41906178.65	115401529.9	64278532.79	20142782.82	20731061.39	77567946.77	131170813.1	47630041.45	21293436.38	22842654.86	25584909.18	48746961.01	42453071.71	56650799.59	86747306.1	17994434.05	18880655.16	2728617.099	2066375.074	3445139.104	2444726.58	2782556.745	43269969.99	43804955.66	35918248.08	42595764.5	35227626.74
LU3453000	49028958.89	20747525.59	26644316.29	53818288.49	35737352.68	47517834.45	40569579.54	51903327.99	46529764.39	67306491.34	46780024.51	43955042.51	41156092.63	31815507.33	26215905.98	37818496.98	21953505.43	31732413.5	28869069.78	8558900.481	42218547.96	44644566.37	115893391.7	115838245.8	63951529.67	66850188.54	102842616.3	102360925.3	16429209.37	15516149.18	26135275.52	32219353.57	74405839.69	89803793.24	19334096.96	18609374.44	25188603.38	85193914.61	31544085.51	25505563.84	5900455.258	1861023.433	1538125.209	1848715.26	1849459.994	130001284.4	119219004.8	99552810.56	116071744.8	118998888.3
MFCD00066435	45980027.95	18005660.53	71092871.09	28930951.99	70261835.52	59273836.38	22127341.97	60639519.08	62895859.69	9809080.179	73523756.49	35160654.59	62234669.8	48576419.66	18559263.08	18736458.93	130669738.1	132344880.3	58628835.42	53532317.62	33522547.84	72507037.22	68282487.27	55724012.27	71814928.58	82076920.57	12999236.62	13006100.96	44570974.59	48288424.33	9926187.108	62743426.99	101548615.4	69672647.47	53262867.51	19113667.39	71434451.68	11496584.5	57094238.62	24955801.69	3052330.404	2996466.524	3491115.294	375426.2206	3176363.942	22572005.8	22211357.5	9330001.823	18953670.38	10068465.86
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine	16560533.28	15280225.72	66379071.08	34074675.77	20843282.06	20163126.03	45927923.86	22380584.68	8304696.916	1237756.522	27230493.63	20782394.12	19918582.01	33519126.1	33907438.92	19498600.88	27217437.18	23769468.81	12455290.78	18681088.97	59867772.1	64365023.4	993719.7107	527930.5804	4214013.34	4346576.182	25370375.31	30410103.27	128149871.9	121469081.8	81173211.22	12386161.13	37309036.25	47141162.44	9237182.807	2657511.692	44416438.09	35392965.76	27219984.88	8550543.741	130207.9311	131208.9588	171741.1079	128210.7634	157660.602	18470067.44	1363444.75	29027634.23	18528431.11	22016919.79
(8E)-10-Hydroxy-8-decenoic acid	37437406.04	27615303.07	32453415.77	27372553.39	56245840.9	45017940.35	25963642.54	26515970.16	33144712.6	35642093.41	68394957.73	62422753.16	46508795.35	33867107.83	16659164.58	15255352.71	34619630.78	35811017.05	34114198.95	33193255.8	41174446.25	33164149.2	39287420.37	32009417.96	46372389.76	41662874.95	37434867.43	37611138.92	50633021.96	37274465.06	128715298.9	95310689.14	102297747.3	99525972.74	86224589.16	91979275.1	121068793.8	113084116.5	56287547.07	56604351.58	640618.4402	783110.033	352077.8528	758597.5219	691510.98	28753090.7	26757517.99	28564785.19	30597153.89	32757854.33
N-glycoloyl-D-mannosaminolactone	4812178.293	4407165.476	9850994.317	9476446.882	7383912.033	6339013.009	7173147.92	8109116.047	12505585.69	8884194.577	8828966.875	7935089.675	7994330.872	8205914.119	10141600.23	6067047.123	5780930.318	4815237.948	9105818.514	9448422.395	7149579.27	7007242.264	5184204.32	5300582.198	11582709.22	11478861.1	5055088.903	5113739.97	15907653.09	13257972.71	66951089.59	63484677.11	26893688.91	26544007.99	45289762.85	41798488.56	22615898.23	21371772.53	141929919.9	132249891.2	44295.64742	26323.97103	38868.14014	27590.95164	29411.51565	8911683.251	8645710.673	9027928.899	8820999.206	9491717.134
(-)-Corey lactone	57005116.66	54880913.16	63965697.94	62032848.62	62064473.33	62035679.94	61252606.24	60505258.34	69284336.87	54817823.69	78890015.15	69585019.17	64098963.43	56807697.05	57850925.24	51554873.76	59710318.34	55515536.91	64552542.38	61777893.62	63151868.04	54471794.51	46738703.45	40882408	72243749.56	65184191.54	46411468.05	45379792.17	64099595.09	53640169.93	95159475.77	85368983.38	90154861.41	87758999.46	99750129.9	94715609.11	100602319.9	97315608.01	128251948.4	120338195.1	769874.2501	1391903.689	1824268.593	1478157.617	1572943.103	42549944.8	40917630.27	42698125.03	42419290.24	45910472.46
3-Amino-4,7-dihydroxy-8-methylcoumarin	52818961.55	48501596.46	65039528.26	64145362.25	53801287.07	47247211.27	59686150.28	54698196.79	62060603.97	57683643.44	47683264.05	44119561.89	57840805.55	52331810.64	58809482.02	53384679.81	51564104.31	48234573.05	70746701.88	65910010.81	60887460.28	54696454.57	50517904.95	43377886.29	69878242.25	70916751.8	39271555.99	37232315.43	65368464.17	56353393.08	120928981.3	117043296.7	106119155.1	102807429.4	97292828	94942054.34	89797294.06	84393854.11	123267641.9	120982505.9	51130.85686	59053.70814	58380.59103	52592.84056	59420.86162	40146827.91	40736738.19	41127152.1	39389027.91	39924474.83
Ergine	206922.5716	227621.5402	1798690.423	1820121.721	219215.9492	222838.2098	650670.8885	1554662.027	908865.5766	1842536.738	12075158.57	9521665.648	12511494.92	10475292.29	14996664.98	12272300	14375792.1	11883094.41	17529016.01	15005520.26	1269430.866	886902.6508	215714.2178	242359.9767	1502859.433	1188159.655	941216.7116	779573.512	1950205.669	1216470.771	100125844.3	86712784.72	110365941.2	98608472.81	64906087.89	61362349.62	139019574.6	123450756.7	81573549.88	70593591.24	29631.93291	30094.03193	36579.03013	27204.83756	29149.9096	5603214.993	5760751.232	6065246.597	5877045.95	5695306.354
Putrescine	34744307.8	8289936.901	134948272.1	31551183.39	11250236.11	20906745.62	70625861.98	69401536.86	64017449.51	36823347.97	56284444.51	57661809.35	22632102.51	56648579.86	94973705.9	25857913.26	39724363.61	16794049.02	57749648.25	16991835.55	35922483.69	68694886.39	42007249.9	91940865.51	52208709.45	26441198.82	39791983.75	43659990.49	11734757.01	24561929.48	41163424.9	46958987.47	21366672.6	30844147.22	72560749.17	71427209.83	33031661.51	65071025.79	23512584.78	36792265.58	4742987.168	52976773.35	25360420.13	20772802.26	22473247.3	44288805.17	37090213.18	25143113.31	10167055.35	29981456.26
5-Ethyl-4-hydroxy-3(2H)-furanone	20649600.73	19018418.56	6821384.36	7086737.188	37977230.27	33849298.97	6396104.982	7846799.909	7871187.954	6815329.84	27625045.81	24213977.88	8014410.297	6798584.454	3697424.825	3023364.401	43361555.17	39667134.65	6499450.721	5817379.422	10346464.48	8746111.156	35923061.59	30756902.99	12247172.63	10632753.97	45146759.09	43877844.74	13161067.73	10448847.65	33224120.23	31218186.77	124509986	116427522.9	27199046.43	24316787.86	87572418.9	81540987.04	21848858.18	21598123.91	917163.21	291317.8926	1361037.986	830079.1837	734332.9247	19100912.18	18883239.95	20812727.69	19434971.2	21255229.53
(R)-(+)-Kavain	51345089.96	47243669.75	28615561.66	26781606.14	23925133.27	21780411.69	16862641.51	14672856.27	13505363.18	12624195	12257170.54	11256667.6	29127924.14	27297328.74	18339421.53	16042300.86	9291074.181	8734729.808	7758049.3	6733742.891	21439362.52	18178861.67	38402049.65	30387734.91	12400286.91	11198933.48	19967648.89	21263639.93	118490783.7	102661688.4	120499211	113156569.5	10854114.98	9771682.543	71367964.2	66140941.14	21823860.36	19123698.8	11075339.27	9939515.663	96336.4654	83439.64614	92773.79611	76370.73305	74298.19811	14384484.39	14171131.07	14725728.08	15514004.34	15022666.63
ANISURIC ACID	25030271.92	19733154.09	32845035.24	31546398.55	29052194.23	28782537.05	44059404.79	40654416.09	32483656.15	30078684.92	28056334.45	24221466.03	42595449.07	39126292.92	30355021.81	24643745.67	35994980.86	34298851.4	26046869.7	23879514.93	43913297.59	38670224.7	26837959.18	23132087.13	31558302.78	30292669.44	31601498.6	30990162.92	40656610.83	35820555.14	89197297.91	83094097.7	123708511	105213390.6	103724691.6	104865935.1	90420810.7	89183637.54	76636831.77	74300500.45	32102.6555	32163.13981	71792.75188	31367.049	32776.44922	25465619.35	24393884.4	25158708.6	28405082.16	27176457.45
Diethyl malonate	25188309.72	26797488.11	39083833.18	39966155.69	27047224.18	22996012.67	29780957.17	25185994.95	42399744.23	35920712.95	22356903.08	18445812.17	30773050.75	26136824.52	29985601	26452897.64	37012967.9	36807783.71	31030788.99	29466067.47	33918951.99	29376313.25	37302137.3	29073761.44	43501327.37	44797055.47	26137969.78	23572333.02	43570381.68	43223883.85	94506473.7	65202153.43	80142504.56	79126676.98	47691036.04	33519250.24	122046640.8	70454587.7	99157376.47	102025039.8	519482.4441	544670.6907	636841.369	523717.8774	480437.6857	24781208	24223522.54	24687845.87	27045167.86	25823399.98
2,5-Dipropyl-4-methylthiazole	51902120.93	62376283.55	64642844.57	54321836.11	93902508.16	92366916.39	61082822.11	63862881.06	50963426.47	55514592.25	63742309.09	40492059.56	86367652.4	100527845.3	69106409.51	33673600.2	85189715.26	47625291.07	48757133.17	40152901.36	56881611.86	53710153.1	49919172	58624277.27	52626816.16	46906125.75	42935984.57	41723954.88	58736360.81	60530893.87	68936188.98	57753343.71	94950230.7	95366226.44	144989174.7	129430558.5	75541899.17	68234713.67	92843333.13	85472256.89	8236471.289	50426586.65	66711076.74	53611014.02	54443332.07	48205104.08	48634937.21	51368254.7	59979191.19	47021885.08
4-aminocatechol	23640239.17	19013062.91	41536402.1	42577113.58	986853.2242	2605969.198	24450535.27	23406575.75	35831983.68	29788616.99	4179187.048	4726227.32	29249097.93	26723341.87	26945472.92	28174295.69	23414762.23	21342816.3	32765867.35	29027282.51	25737423.32	22339544.2	20079259.18	19580035.94	43701081.91	41462618.19	2303243.992	2748516.617	49648237.41	37542781.87	74655130.95	58061993.66	1879494.292	2406499.538	119452690	114638435.8	66195953.66	56616327.94	72696756.28	69056388.42	190398.2994	236455.0453	209523.738	205910.833	200697.0733	17876675.15	17365078.18	16204077.28	19496056.32	17258347.18
(2Z,4Z,6Z)-2,4,6-Nonatrienal	13300887.18	12387383.33	29845722.63	27112151.57	27994749.11	24820437.03	19401737.76	18402443.02	18593093.23	15001359.88	8236334.209	9714379.895	26669368.88	22189197.64	19310324.18	16897815.46	8502321.555	6606530.782	16664066.34	17022246.83	24690343.24	22490668.57	16396471.46	14978056.48	27841346.68	28542700.25	12088456.76	10980868.71	20121169.49	17612692.91	34141345.3	27435085.25	50496072.64	46965761.98	123151818.2	123057977.9	27815902.15	25263230.89	45517933.73	44707168.82	941212.2017	805941.588	903379.9802	907572.7506	853255.3634	5747051.385	5844430.027	7067105.492	6531595.946	6826684.973
perlolyrine	24401390.1	22360453.08	28111259.79	28636894.46	19356747.39	13152363.89	14281660.39	11031503.24	13018078.2	11238591.5	10386301.64	28772961.66	19702015.12	18650054.12	22768811.17	18235240.72	25632731.27	24287047.03	9533639.923	7514729.21	10605920.18	27139526.58	25098044.65	21751152.1	27305587.44	23269113.83	11131256.79	10811666.18	20372906.74	18430291.51	1940486.826	27169407.32	47898898.38	6276619.525	68187661.66	106199515.8	13210398.43	8014109.939	7859331.399	48382920.52	66082.05716	110209.4312	70290.39859	84925.89983	74297.89029	9420192.706	9885633.891	12874788.58	10728662.37	12977861.55
N-Amidino-L-glutamate	64454000.17	64890479.58	47876055.55	48354113.66	66816045.63	66027962	73694540.17	76490235.74	84442497.03	84092790.26	59626011.08	55852602.34	63832891.2	70759549.27	55744240.65	63904435.15	60913586.02	59815529.2	74125594.49	73015616.56	59023027.8	60937022.88	90192328.11	80672310.5	64085461.33	64436601.83	70416626.42	68324048.05	68854557.59	67569010.66	62463487.81	98466387.37	112556743.7	119786405.8	93996746.58	83560974.4	104997425.2	103244143.3	101535013.5	103541068.3	1317417.509	326377.0618	467816.6169	269193.4016	358512.0479	83220137.38	85198768.54	83045490.74	76619815.36	79033445.37
(2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid	16546383.72	12789641.01	8207217.15	8208462.062	37666581.29	34819844.73	16659757.2	13713877.97	9647526.078	7157699.818	46491705.74	40846849.61	22657720.66	21098362.41	2347074.433	1996299.6	67630364.58	81481168.38	8009433.404	7045330.517	10199757.18	8687201.679	10801353.55	10094905.17	22745653.42	23511260.06	11803688.54	13626124.44	17284071.47	13779327.46	118650262.4	116763014.6	20467069.42	14209078.89	28490536.33	19745937.17	13146956.73	16422965.06	4509744.268	4198825.36	68703.63934	69972.2536	60455.53656	55369.82683	76408.37404	9301286.976	9804947.461	9616815.792	10142760.68	8605356.998
gamma-Glutamyl-S-allylcysteine	250732.7448	6953387.034	12151137.08	10244159.93	7640320.183	7793389.906	8526235.752	8212781.884	11725015.8	8817435.286	19286110.28	13688240.65	17049588.68	13373579.76	18554195.33	21762254.64	15640955.8	16932909.88	17374595.19	13799580.78	8203843.686	7176215.35	8361098.203	6690242.685	9233327.892	8594390.588	6440158.612	6380451.802	16108133.95	15364965.46	77175935.5	119870458.2	57863935.19	90093101.34	28997698.98	26476795.17	103858473.5	79501600.39	34400814.94	37615617.24	142047.4901	114499.7828	125044.7017	109975.8766	109982.1502	14362916.01	13281463.11	12775767.31	12426978.84	14922782.93
4-Ethoxy-m-anisaldehyde	35405222.82	33929940.97	35968394.69	35764096.63	36443149.93	32867581.94	32956245.72	33773838.68	70599447.61	68848276.78	32298881.7	26960778.96	30332080.45	27445384.46	55095392.39	51403967.78	44960540.7	41603385.67	41096220.51	40101863.13	30568524.63	27176946	48364046.05	42163896.82	73485390.57	69684276.88	37379245.8	36873820.06	46111252.49	39129010.89	93986884.32	89627707.85	121090429.3	114122909.6	128135073.6	118598992.4	92074818.97	86853141.66	65179389.2	60231074.52	41086.47394	38588.30458	49387.09109	694868.5706	693874.9583	28028604.98	27680465.57	28536514.7	28319445.89	29069866.25
Cromakalim	77495295.89	76114451.57	93576403.17	14794102.81	84387465.82	73280102.17	66360634.62	52727585.31	50869317.23	55860018.82	57092924.58	54276823.66	55121484.58	55646389.09	51043836.74	16135954.58	52582319.03	52975159.64	50638944.32	52705808.38	54734440.75	79010205.61	105397269.4	65589843.66	70638219.16	70196386.95	97097579.29	85267945.23	86059590.47	71850408.55	18884940.88	31669792.42	46771045.51	48728870.31	38556500.24	34593248.44	38845756.95	35007904.6	25238097.89	27099243.32	35025095.88	42322508.51	46477974.93	40542624.52	35320000.63	54769028.04	49287618.05	66056328.13	53984697.1	73386918.13
(5S)-3,5-Dihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one	43695950.58	39277097.45	62710875.17	60010250.91	41862460.03	38528779.26	51850422.13	51695380.44	66748256.71	55020629.59	21376314.88	18551377.6	52352203.48	46280854.62	34953874.39	31405291.44	36245366.08	34754400.81	62959556.43	57053259.56	45781498.97	40500300.39	57236466.18	51430258.54	75906294.94	74487083.08	35257516.35	34583270.43	63368832.1	55402380.42	103347375.4	105244662.6	121174039.3	117106841.4	94812115.45	90359164.53	63712591.67	61662835.76	78078013.07	73016487.05	37410.66904	187915.5028	209500.7043	196630.2356	177394.5965	32538582.37	31433162.69	31685457.72	34260367.83	33724081.36
5,8,12-Trihydroxy-2-oxododecanoic acid	50197796.55	49356141.64	37427657.14	39831569.35	36844688.33	29550511.53	55504538.92	53452156.25	44055110.34	39379920.41	37955016.03	32691989.57	54678612.87	48501603.94	14893029.02	20089247.37	118257420	117485846.8	46600027.69	45930191.17	56268336.19	50784762.64	17599266.58	17144008.19	82271267.82	87245715.17	13085387.78	17712510.87	13602630.89	16349653.7	56741442.48	60015147.47	31946576.72	26443717.47	44871123.22	38859045.11	23798618.72	20413683.92	50313465.92	46020252.07	974995.9851	1006175.599	953038.7773	1020105.687	999435.0314	18772851.81	20933229.8	20038617.47	19235383.97	15833539.36
amtolmetin guacil	13892989.5	12047231.69	41000463.85	28309747.44	18366881.12	15664403.87	19604799.08	15827736.19	28884577.21	20774073.83	17406963.24	17167732.04	16576244.1	13018577.08	28325718.27	25760562.07	18663329.39	16618367.28	18627053.48	16544348.29	21074797.08	17541265.15	15309594.61	12544886.11	25082547.38	27405951.51	12743381.75	13721460.8	30873691.98	25289781.2	109820928.6	114729781.7	89385277.26	74324061.5	94661594.36	106945996.2	102637326.5	94558401.94	108810579.5	95506007	98047.85178	319025.9353	183873.3245	320347.1882	306749.6494	13154938.85	12864932.94	11314473.17	11563672.32	11548326.12
Istamycin C1	15745067.7	13556960.14	16506161.89	16671823.38	9976035.508	8607446.617	14012338.15	11857073.43	11894489.8	11678924.27	9744150.587	8000611.112	10904342.16	9201813.372	13205428.55	9594627.555	14497887.86	12648496.67	11393366.51	9771921.471	17020579.32	13712508.76	13706270.31	11583764.81	16013453.85	15757082.4	8457671.197	8177024.906	41903274.47	36667777.62	123881822	119451276.3	45095957.64	42240103.5	105630734	108426109	46888311.08	41779395.55	66410146.07	60910917.52	4000484.334	4158845.199	3766929.82	3966886.541	3511091.557	14778882.3	14714927.71	13403584.51	14169791.79	13252211.08
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose	30290345.75	31333528.8	45166568.81	47216783.1	30258622.72	23361110.09	35748381.03	30665226.03	47000995.7	33203959.29	25262338.72	18527548.16	38682894.15	31433535.72	36564064.71	31845940.36	31536263.75	28568125.53	33948565.1	27257634.64	44152220.95	32951001.73	25202145.74	22034925.57	44436854.97	44572212.97	26626235.61	22331294	38705969.97	33874752.4	53975608.79	59413060.88	66264307.2	52996678.67	89738893.61	75645641.43	119127062.9	59043919.48	85885919.45	83539255.42	569958.5505	524168.2857	761752.5099	624561.9051	587675.6411	25869143.38	26180075.25	29295030.76	27867777.79	28504009.23
Hydroxytyrosol	24760525.72	24676425.66	42743039.77	39925104.68	24269889.91	23641874.75	29686163.34	28287885.99	48796881.72	46638420.33	38641642.19	36430147.48	30573785.31	28040854.68	28952409.04	28857465.16	28978480.33	28405321.7	40708949.19	39073648.71	37079833.08	33812872.78	26433635.16	23764380.98	49465046.26	50319796.52	20207652.95	20194184.15	47875500.84	39434303.03	94955905.68	85728239.88	113446314.1	103721113.6	90061633.52	85359446.28	90154351.82	84127703.41	121910887.6	111091916.8	916940.3586	733765.4895	1013564.289	971622.8419	943455.8462	27449576.7	26858835.31	28738160.58	27686120.5	29762990.66
L-(-)-Threonine	44245112.89	45404711.68	98259370.76	97821899.3	36731226.15	29959848.05	46222182.23	41979979.17	46426423.34	50535205.8	51330012.28	51104504.68	43585056.34	41087244.7	120621732.3	108095273.8	39048812.08	43303864.11	43950339.29	36179373.7	44846805.79	52718463.24	49764868.61	45745453.27	62454484.93	60474165.7	34634628.58	32317255.24	97096759.88	86159960.22	36516431.96	76583401.97	47634564.97	52925027.49	42237782.24	51570284.81	66079707.3	53696047.73	45205090.97	41159992.28	1636657.444	2501232.699	1552310.08	2608313.259	2722160.747	90880678.46	92673191.21	83218868.22	93589942.79	78012402.69
2-sec-Butyl-3-methoxypyrazine	23361005.07	13018203.38	13396794.59	12585244.36	19675739.14	29819318.96	17417705.15	22652810.68	57840795.41	54879020.42	14883028.29	14976289.33	15790772.36	14447171.01	15783254.87	22837575.79	15669775.88	15877271.94	58467406.47	38630518.7	22227364.28	20408607.56	27617294.91	24752158.43	45272427.34	45006529.68	21555433.27	24913116.45	14159406.42	12579783.34	21683165.63	16673374.99	78580362.1	71325576.96	73230161.63	69239314.69	38928721.02	31851020.08	110634405.2	106714306.2	75103.04073	84191.55517	80816.87088	80952.56301	552633.6601	11624649.12	11291703.62	12033617.18	11946988.31	12774751.62
6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one	10805457.68	9877879.231	2950841.183	2996527.752	20258762.6	18401672.85	4552727.14	4044651.66	4789271.463	4461344.52	14075981.65	12808614.48	3950741.917	3667296.03	1950055.384	1715056.874	22120826.87	20059308.39	3594691.267	3369389.808	4886331.197	4280523.086	20587387.79	18219971.52	7448123.656	7494390.385	26330066.18	26178841.42	5281501.613	4802180.147	22098514	20984718.91	115889129.8	109981602.1	15169413.81	14961033.28	75076679.58	67407478.34	11097941.45	11634954.18	30166.78654	30419.65367	184208.5876	30686.41197	178969.1125	10878963.1	10825699.08	10976671.94	10923915.26	11079015.19
(2S,8R)-2-Amino-8-hydroxydecanoic acid	12564410.46	10425772.97	29980755.96	29368689.41	15531760.77	13802045.97	12109044.22	10844314.29	18055842.17	15669784.06	16859959.42	14728582.28	13036661.98	11108805.55	23492156.4	20248366.49	19436846.52	17800118.64	15426013.89	13472989.42	13921984.96	11298427.26	15784663.5	12862869.21	21549915.97	21339771.06	14003205.81	13883213.8	35931619.27	29843640.18	1116923.561	1658394.705	116651599.7	103721435.4	1716997.197	1699373.004	67868834.59	60632033.35	1728380.538	1377676.834	87087.07169	76619.91316	83845.4134	296518.4264	71500.30538	12589540.42	12425441.53	12434564.82	13052454.46	12730803.58
Succinic anhydride	33652838.79	26000973.79	18720830.3	14192772.26	91724866.5	114194282.4	21771811.06	12317464.96	32507938.7	33315364.54	34159201.48	49448934.16	14559049.3	20602272	15450111.88	18188545.83	37278095.52	40193055.62	22204931	19178092.3	24564339.7	22221244.87	32253227.99	91926288.91	21941570.43	23317791.82	26883378.22	24420326.64	25299620.19	22091455.17	15455620.69	23388237.81	10971501.75	16038193.2	12251075.44	12431955.11	20976938.24	22123213.79	3669120.723	2748220.887	405550.9683	3377926.612	3841104.09	3626812.141	721101.4062	33098986.22	49580329.98	63915894.42	37261531.57	31069469.91
1-(3-Amino-3-carboxypropyl)-5-oxoproline	48240552.61	43998818.32	79425928.16	80577289.26	42271721.95	35178286.28	47001447.8	50459527.59	62942525.1	56856857.16	49741404.51	46419826.32	52339962.7	55262308.2	66105830.04	63520416.85	23417595.72	23411699.93	58218424	55705446.16	72491847.67	54382293.63	65631269.69	60337044.51	71320135.4	86182233.04	30354267.68	30807064.33	66478781.51	72187633.65	107189465.1	118202525.7	94527621.36	96584174.63	78083553.1	77150647.42	95198643.84	103644585.2	83165868.28	94331643.87	187989.4977	165682.5704	250719.1064	181151.6749	146237.8955	57474980.94	58438754.43	54494848.73	64780026.19	52840538.61
4-Amino-4-deoxypentopyranose	28875447.49	32304683.77	61083775.59	41923265.76	36056751.53	38339656.04	41594864.95	47881781.28	65985370.88	71115264.41	36069034.41	46839961.66	37133857.89	32901865.76	41956948.5	27367255.26	22993471.54	24417611.55	39611901.05	53078370.69	51527457.2	61191206.1	64304270.51	58449410.89	95980488.55	64986290.09	35385980.24	33385723.23	35000921.19	106822137	101298393	101255807.2	56012570.68	45952406.58	75597744.29	60637054.52	76399197.44	87237200.82	103381495.1	73745074.17	346116.5489	2338829.18	2155762.769	2036540.638	328193.9679	39258856.91	38731009.61	35699842.96	37381351.19	36118381.49
DLK	14707541.73	13622059.96	34110967.63	32372588.3	18690308.48	16102858.11	18768432.28	17934613.23	25757677.32	17480247.3	13596435.16	10871632.08	23485209.82	19725639.6	17385084.2	15303911.98	12275653.48	11791871.95	18138035.27	15808432.23	34813627.54	25004977.24	17908934.44	15265175.03	34470880.93	32297053.81	13102550.16	13501149.23	33120864.74	24436938.41	100314815	57903487.78	45169021.51	26597970.08	122103398.5	115880151.7	28918346.6	32388727.69	54989311.72	42086144.07	145853.2432	149011.9999	181785.2487	130034.4294	137479.7883	21345431.1	21155074.88	22332159.81	21412546.44	22571813.22
N-Acetyl-ala-ala-ala-methylester	64670635.34	51010930.55	50898082.3	75764778.74	57861026.08	77361651.91	40288027.73	42830879.52	80331073.3	40608476.92	75719124.58	58409595.23	66412761.91	66579989.91	85321912.4	68178238.86	38230768.26	57362311.85	84148750.18	62627230.74	68390612.67	59700379.45	50776167.69	46960993.54	63094795.59	69777502.43	41359562.78	43895357.35	43769438.2	54497576.19	109920044.9	74965053.33	56977633.5	44011598.06	103667795.5	87828038.05	52278084.64	47558821.01	113181546.3	71565494.91	154493.5726	166853.3776	180025.6648	161107.5137	157203.6503	35206931.11	37938940.08	32864879.76	33361923.16	27266644.48
Benzoxazolone	29203216.32	26830677.08	16676638.28	15385974.4	64340588.72	20569468.91	136511251.1	98592484.78	90262306.94	71028309.21	44104342	46548992.4	33478396.21	61699101.7	54597331.12	4502342.455	57042522.73	23166247.01	118431131.9	5778060.866	19938165.52	41484068.05	38593170.98	31132310.69	11548484.1	11371365.14	39418216.19	15315518.19	16140154.94	14800307.25	17190993.51	17817427.99	32365173.21	29920192.53	30551349.33	28661071.01	16166358.91	44109112.17	34760714.82	40151671.4	100709.1355	122819.2234	174680.6601	63406.4035	350019.543	26179482.66	14515172.76	21300203.24	24180406.94	37302233.02
Bucillamine	11387485.89	10995678.02	36050761.78	30846737.31	24255129.22	21608504.61	22230241.07	19000914.8	28818678.43	25795597.51	25304630.3	22886094.76	24474706.16	21618205.1	24010628.96	22001142.23	18406965.78	16388442.59	22777127.92	20229170.11	31509928.59	25238094.19	11675647.45	10129802.91	29972622.66	30203534.02	14755702.21	15861143.58	34991639.35	31875121.31	100922839.7	98001174.68	76171844.58	69853337.8	114853926.6	110675805.9	71369974.05	61119952.19	74094517.73	67198826.94	50651.50069	67022.9237	60623.80669	67403.85294	69835.51331	13997546.22	13650044.9	14569407.71	14384935.59	15228565.55
2,5-Dimethyl-2,5-hexandiol	29458029.9	34611890.18	30283357.16	42191355.54	26355576.8	51080173.52	26288506.34	30838033.48	27024034.69	39772014.21	9103924.756	13392393.58	8391431.574	10198917.32	7895864.421	17059774.23	7233057.543	25484541.54	8286501.722	38365900.42	31672363.57	28770581.22	29938236.88	40979502.05	30334002.08	52355018.07	34670710.18	52498135.04	37009387.51	59281921.43	7545470.101	11264948.89	8299838.191	29355318.08	6602302.832	16681025.49	10205059.74	22417440.84	6087564.495	26586964.99	24419613.83	48411974.86	22504503.15	23253012.94	22005975.3	98103410.56	98044084.23	107728180.7	104942910.7	106257783.4
D-Raffinose	31176476.76	32446606.21	29907680.33	23263436.6	36824198.47	30136513.32	28269394.09	29048493.68	43295609.75	35639307.32	20294036.54	22333875.79	27423858.23	30491202.74	26783044.02	24204417.59	23109271.22	23928924.04	30905824.58	30300148.13	38084290.75	40537081.6	25546828.39	31933411	60678722.93	57307764.36	24362461.73	23448625.02	8252682.504	8719458.066	51416846.76	64674760.41	46151371.29	45611949.6	75729379.17	67928736.49	89441399.76	69826939.82	104625428.2	121209231	108564.8239	78593.18973	95976.11577	117836.2071	80606.98627	35836655.6	32044235.29	37585275.07	31514891.35	44789226.76
Hexylamine	20116092.69	25213238.57	25342725.72	22400078.18	25430238.7	25185072.66	87751970.4	76595036.15	25058159.87	21117986.52	32371278	31032312.87	24671046.3	29200236.01	52564905.24	48397676.55	38428581.46	33626414.8	32517233.15	28371880.92	38814911.19	32546930.62	35804683.19	29657035.8	21116847.02	21281450.85	15311615.62	14610061.77	30633537.43	27114794.88	21157303.61	20097498.45	26730683.6	26149591.9	18025760.18	18894119.41	20904971.38	22587449.9	16658343.54	15895519.72	194600.2856	320832.0283	168089.4359	74327.67523	66152.43649	106973652.2	108331918.9	104218703.8	112752548.6	101495294.1
Tetramethylpyrazine	21362313.01	19538386.27	15036607.8	13996312.51	49953254.89	46976611.46	30830849.37	23436341.05	48646439.64	55171019.73	20271955.36	22172341.33	22322829.15	23255424.43	26229598.1	24145156.95	20686064.03	17128718.49	62577278.22	54062279.16	20205748.24	20496906.7	27130386.13	24319944.7	42224614.56	43571390.89	36519606.44	37537269.07	15913047.4	14686025.67	10710717.39	11463734.14	113147999	108327239.4	39497208.99	38603757.65	18050655.08	17396153.42	95983738.42	82272835.84	135979.0063	75008.35194	86712.35185	79458.48341	74527.26959	11122421.22	10997602.7	12197254.95	12718509.75	12331597.06
Salicylaldoxime	38321109.54	30714356.63	3722495.016	35926959.26	7432016.397	18432025.08	17826122.88	17192213.59	18823911.02	20181738.21	33691906.51	36204932.38	30842738.84	28969562.76	10858295.48	31528417.07	26071107.9	30978406.84	24162529.27	21515231.36	11075167.62	16680344.29	39350396.56	29119554.24	47150674.7	40862388.92	14663428.74	17549490.5	3552274.218	9453358.774	50711817.59	17292973.3	48392038.51	53795097.92	2749323.3	4353690.523	67384387.43	82751245.1	15103352.77	15683836.95	50881.72829	780630.1584	431308.4346	82243.93941	541303.5287	25527539.01	26552778.3	27249256.71	25343561.54	24818460.78
1-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-8-methyl-1,2,3,4-tetrahydroquinoline	26063481.07	27486517.66	20273412.11	23055329.07	35997907.34	32854616.04	27545738.27	28982368.6	31107323.61	27401763.33	32490577.56	27801324.25	18806323.95	18894093.28	24157078.66	19871182.9	36728917.8	35022468.81	36711279.25	32234386.42	21174055.85	21615321.93	29552950.47	28062051.48	23231026.93	24463705.07	24957107.06	23345104.5	33506440.96	22523227.03	99286593.44	110815530.9	53982038.82	40689376.23	76194430.78	85228036.7	36539538.03	24839911.97	69497486.39	60198115.18	329637.512	392478.9021	239189.1299	515007.6822	365514.7193	17193321.36	17542102.34	18767829.42	18939915.14	18025111.2
N-Methylglutamine	12629972.29	12665262.96	14170891.02	13001201.55	9631571.825	8517135.917	19442171.38	20109430	27408213.96	23490875.17	10505009.06	10613708.76	12227903.18	25416564.92	17504298.81	16331834.19	11207810.99	11632197.62	18492309.65	17261545.29	26718726.06	12917597.66	15107509.28	12713365	34111474.81	33178105.63	8026290.519	8304831.677	13449847.89	11874454.7	104056463.8	91319765.3	76449848.26	76276314.9	117129355	94043918.44	105720335.5	114982272.4	123850966.4	58144840.07	733297.801	119810.1666	1020734.722	582039.6026	645589.5493	29882456.32	28397798.08	27075837.75	37834259.01	28343507.33
Indole-3-acryloylglycine	23382836.45	21028492.35	45053270.51	42689341.01	16940291.35	21179226.2	39404952.82	19389374.01	46929817.66	48071690.61	8433249.111	34009232.15	30429609.58	18835431.39	34828009.66	30390987.75	22596534.67	24521641.57	24531265.11	13691718.92	40972090.2	29050804.1	32085084.75	26243268.49	45999525.09	48392793.33	30209026.08	27730552.71	36944342.84	31550557.75	65241151.34	64676941.89	26447524.24	24356964.41	98362305.12	81307769.41	116313228	110940070.7	63926780.47	61247132.5	115255.8951	79668.02135	140753.0634	86721.40822	82603.83172	33041199.43	34517967.57	32198066.44	32721708.34	29514873.36
NS1800000	8304541.345	9120957.352	7355615.141	12903788.04	46325109.37	48670238.67	5905689.083	5808019.685	17068232.1	7091390.961	59911613.93	60208303	11511629.17	7565451.849	22515419.43	18032255.76	23272181.43	18113703.61	9357984.731	5632686.361	1772751.366	742571.9531	5350161.38	3953434.834	6040663.88	9776295.957	21333744.72	22932390.52	14944679.51	9692870.082	28446528	23218462.21	129525373.4	117769983.9	19184443.79	21962645.7	37179635.96	40505940.33	27001118.67	28823824.06	1035779.585	122502.361	1774860.686	633548.2929	873896.9515	4086746.633	6909051.163	5023588.152	2868490.808	4913208.448
2575137	64876257.09	60426051.9	26573672.09	23851649.47	17577301.83	14900787.3	19528384.3	21427588.39	40243154.93	115801846.4	13145899.66	15102148.76	21098307.69	18155903.3	26798646.29	22562218.37	31444273.46	25459011.28	25502787.73	21893007.26	26761970.02	17065373.95	23222243.19	66898669.02	17376041.97	26271068.73	20205068.99	16660840.06	32090041.79	26426075.4	50594361.98	67870489.73	46774003.24	36383198.18	75729792.85	74442426.82	76146091.03	56561595.09	75258321.25	72254595.72	410497.1159	285006.1801	1059480.222	152218.7728	230823.8226	15943470.24	15370015.35	16763864.58	14630847.54	17872393.98
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid	17601701.34	16831873.81	34471598.9	30420223.11	24130552.1	20055551.58	32489061.63	19808074.47	20461397.39	18927430.07	23586961	20582167.79	16872656.49	13137266.02	38122727.7	36207816.76	30855012.29	25823836.62	25776648.12	30858088.29	17720997.24	15326433.48	13936661.72	10974908.51	15520529.69	23559481.58	17807918.21	18658300.04	65881820.74	59311628.48	100624588.7	96367049.26	89855910.8	86618991.68	106466642.7	102507383.3	79308859.6	62537476.33	41777149.16	40350781.18	5160139.77	5980663.744	5284129.992	4704810.281	5409377.367	11979416.48	12940681.71	15309027.47	13396858.4	13521171.96
3683	70769898.75	64393907.16	61460435.37	65028417.36	56834717.6	53576592	78132153.85	66926881.18	102871517.5	63619796.56	43215680.02	42342383.97	72142901.51	59226832.65	45870500.77	35957058.04	40331544.92	29832179.57	21785451.66	73226290.57	82058980.78	44531739.46	81660261.91	67658184.02	62670248.1	60049158.48	60950476.98	53503978.71	55944150.91	40475228.79	26306475.42	29847991.21	91800547.44	58655532.06	48194652.22	13052807.01	13620943.69	17138260.78	28390329.62	30430192.92	38617251.13	41475630.43	30870439.62	45525491.73	43116921.9	42096595.35	41396621.46	34633817.32	51076975.09	36282370.42
Nitrosoguvacoline	84583691.44	74169073.3	49871675.89	45626168.38	61436614.23	55106111.35	50694949.75	47000174.5	119777886	103005787	65115285.54	58601362.41	17619562.79	16382583.62	25643732.09	24933748.69	76781101.72	73400771.64	18627134.44	19964668.94	60496492.75	52873962.91	99109255.13	85870482.22	36972428.61	35498195.16	31185483.76	33262252.72	62446736.2	57702717.44	79507671.16	76715398.69	80084122.37	74283504.41	72180435.36	66167099.46	67289499.15	60152443.33	79893951.91	76012927.31	1804680.549	1191069	4418350.237	1549017.961	2293555.684	22665829.14	22168215.52	22179619.17	22253618.12	23164329.19
4-Methoxycinnamaldehyde	67999074.44	54281922.03	26161733.05	26971153.49	35229693.03	33007537.48	78858164.94	74801093.35	29792178.89	23726792.19	8769939.447	7158855.534	45478171.25	41986089.95	18400574.65	16325967.73	43776696.2	41120454.44	23168095.25	19207433.61	75736855.36	64687758.9	41286642.98	34551890.52	36947213.7	35001888.89	28072290.6	27914582.33	18019328.62	15532971.79	107370589.8	3175496.013	77380795.93	97741408.31	28783735.42	30232773.62	25853126.39	24908399.6	5013388.391	3030829.711	282153.2555	293100.9291	389795.6228	302744.5398	314769.1528	1485464.789	1718060.174	1615098.273	1668738.518	1166642.379
4-Butyloxazole	12917331.1	11807945.32	22673263.41	22586139.01	10138903.91	9272138.991	16067865.2	15488046.79	24029467.66	20127362.37	10482722.93	9208589.46	15158760.57	14265637.14	20914311.29	18492275.87	18318008.56	18062479.71	13882561.38	13087612.62	23280253.67	19747576.99	16242667.6	14299807.61	23717822.3	23045537.97	7311321.947	7016281.406	27327622.53	21718517.36	102066110.5	95245961.6	32538485.68	32293575.59	95319499.14	91669076.7	93968093.26	84495806.8	94591239.78	103089002.9	197476.3716	137222.6301	195587.6239	225782.6652	210505.0894	14058312.39	14067591.44	14022173.94	13568960.23	13976585.53
Portulacaxanthin III	28249189.95	27674611.38	77243082.68	63753850.74	49490220.54	47114921.04	55799155.52	53582285.42	37718817.57	60835579.54	52387736.98	52280382.05	38378795.93	61074169.2	46474587.99	44910725.28	48973248.82	48760609.65	46480824.99	37900112.13	66476484.58	63224089.63	1151963.724	1270877.229	67131276.29	65454208.4	44851035.58	43397013.04	103658122.4	92595275.24	98779666.6	106273990.1	53814170.35	70549350.13	101483286.9	103591422.2	65252456.74	59236108.66	35597155.46	68115210.73	39874.27419	41780.73054	45502.2129	40783.38006	41908.52859	31590617.45	32082198.87	32553426.96	34031265.42	31563199.43
Indole-3-lactic acid	18857188.44	18354124.54	41448694.67	40046155.59	28098652.63	26252626.73	28112312	26689554.63	31062178.46	28284754.45	27635834.92	27005456.77	39999685.66	34353014.43	50812725.58	48634708.77	26465556.59	27447768.52	34445392.93	33530087.84	30620461.84	26515018.36	21271395.87	19535814.29	33110303.51	31843598.48	26773915.36	25981063.43	49664354.81	43570162.59	101949117.7	104101305.1	107729171.3	101757170	92471859.9	83658883.15	78496744.44	73047867.5	96311202.39	94873451.4	61964.17467	119484.1759	74884.16132	104128.7096	115823.903	22633571.03	22594743.95	23374506.84	23604401.6	23319830.42
4-Hydroxy-3-nitrosobenzamide	3257176.22	2809655.451	3130161.363	3286005.818	1334117.861	1326827.784	9910171.665	9045057.029	1959928.29	1606587.873	3295726.2	2804574.879	4789800.428	5932380.403	4658482.687	5617102.794	1323402.007	1232996.736	1008148.994	855155.1353	8519817.117	11008706.59	6259829.432	5073405.984	2885699.85	2966739.541	2297043.361	1784366.228	10156457.93	6297409.654	4393098.918	2814538.951	12067892.27	7793777.266	10588992.01	10290004.3	68838218.2	103139591.8	4062542.347	4649189.871	104505.8907	48496.00967	66008.1894	45406.83997	45629.8613	9146428.507	10582499.5	11521567.97	8635657.213	8612610.2
(2Z)-2-Nonenoic acid	31597671.9	25495366.61	45587834.95	44509718.48	67614616.59	61150809.7	49902207.17	49234890.73	35246058.35	33331735.72	49185273.48	41320017.93	64339120.19	57349874.09	53407980.84	47832128.06	38945953.91	40283186.41	30825424.96	30488132.09	48467024.17	42777002.08	33467938.98	28878250.64	44664468.34	45237884.15	41812612.91	43631342.76	41650866.68	35997572.94	70328224.41	67302898.06	93936925.93	86507120.41	108047586.6	99965838.16	60863261.39	56033155.78	58764752.53	57919011.72	1842765.874	950936.4484	1134570.447	1759294.018	349056.4959	22377235.26	21771790.61	25451210.81	26391113.77	26310776.27
MFCD00065806	8367871.922	7285524.111	2914272.965	2259870.108	33458277.94	31523403.75	8727058.822	7502853.841	3925212.102	3967199.32	17659337.06	14284226.16	13013860.87	11845556.54	539426.1304	374245.6594	103623297.6	90673092.96	2598942.981	2019025.736	6624920.007	6462234.149	3442068.51	2551215.203	13982160.63	12911735.04	5268776.93	4940575.262	705157.2206	774697.1879	7581192.009	7958519.554	957314.8446	773367.0192	2990473.653	2736917.318	825195.7289	601654.9708	2382636.397	1864400.462	120098.0792	126600.3839	119811.7629	127655.4366	101324.9064	4810497.324	4522843.406	5166504.998	5107422.143	5681584.535
4-Oxononanal	7353230.346	6211179.931	31382867.68	28378020.63	85249428.43	72771087.66	7097086.542	9039916.618	8447858.469	9133949.872	96446741.87	19334285.47	47971706.79	41543776.25	28545256.84	6286552.609	46466452.08	37467850.12	6663494.821	8988209.313	34712621.04	31845146.63	4056049.758	3333817.296	5915426.982	21306885.44	17121134.45	8425786.664	5239565.177	4422587.187	10421161.34	15337204.4	18785614.94	16539512.67	43831875.62	45356381.78	11830914.91	11075315.61	17234026.5	17240046.49	627192.4388	766607.5364	694454.3608	758550.1766	744230.2662	6788861.443	7012792.884	8024764.986	7172306.677	7491427.745
Glutaric acid	27501197.49	25084606.92	33549056.34	85220043.41	74328110.85	68437302.49	69447161.19	69830031.73	35372881.96	69670714.6	81027390.4	71056114.2	80805738.2	71130477.31	54574089.77	54315982.3	34147875.18	30443631.12	36282843.16	33819258.57	77607261.06	63034756.78	52920242.85	47097684.86	75016857.58	72842955.21	74189972.67	33818824.71	37611382.36	71169145.43	13786963.06	17168525.81	53867856.28	55212826.05	24761485.2	53231647.64	15983153.22	28153320.38	11588457.36	12199157.18	1059357.667	1319413.99	6544517.187	2033056.101	3263647.319	47374132.56	33920186.94	53685000.62	60306050.64	67585294.01
(2S)-2-Acetamido-4-aminobutanoic acid	17068723.41	15103173.93	29426928.41	28003799.31	22201794.83	19658597.81	15872092.16	14993512.36	20346289.55	16130110.55	19141656.35	17631506.83	17199420.59	15736696.62	17925787.08	15792672.01	14272703.66	14379605.65	15145427.14	12877431.68	20776888.59	17857950.73	18544157.78	15355129.08	22443801.77	22697451.14	17386565.43	18291534.86	32299664.95	26000321.43	88236788.27	81670499.14	54458077.95	51092379.34	56477839.04	64227929.91	104589719	97718385.11	80912654.53	80315424.88	293993.8362	313302.2812	341421.6965	297892.8547	317334.0295	14371188.72	14179677.05	14992745.6	14592568.96	15333274.92
Imidazoleacetic acid	36907062.32	31591624.97	58225589.53	53028133.99	37541967.3	27003954.57	38254907.68	36668775.31	37072726.85	34752168.73	27814566.48	23595096.91	44553987.7	39229900.4	34111518.84	34615916.56	29520210.99	30229103.35	30834612.15	31695565.06	50644361.18	43555195.34	49808461.78	44187947.16	41935550.11	40056908.14	30523405.29	28036079.96	46669475.14	46149782.35	80115180.75	83126676.58	71806780.24	77024866.63	101154496.1	97514707.18	91806204.9	81646659.7	59573259	63933086.65	56693.86248	60432.73136	592641.1953	271629.3873	57080.92976	35818306.66	34088361.24	35865639.23	34851610.41	39327057.95
zingerone	61095178.62	53911878.64	12465564.73	10902565.05	7137230.772	5545040.675	8094268.487	4683067.103	49575471.94	12762894.48	49770316.25	13416825.59	17762609.54	10233691.24	84827040.75	72362501.61	33176982.74	29419998.32	61180574.39	55054667.8	11607419.27	120720973.6	87694724.72	75555259.79	11048924	11707044.95	10648875.72	17718148.78	19328573.36	69524946.4	108507822.8	86734319.56	16630418.62	23571188.77	21337203.46	20277054.5	46810762.45	33014848.14	5857909.948	25375231.29	474239.6892	890584.1307	256394.1911	546141.9626	388300.6408	6299875.937	10494644.74	18970676.4	16288534.93	14438850.45
ISOXYL	645825.2787	775578.8843	2350461.121	3646106.28	14057606.74	12582497.31	4953073.033	4324492.618	9944952.442	8857525.215	8588333.237	8559889.198	3391843.804	2786689.964	3889362.895	3362076.412	3765736.621	3837823.917	7564775.961	7005850.975	1343889.837	861974.2473	780627.1972	581215.6038	11205356.1	10264441.65	6041233.811	5799319.421	2191633.254	2015386.383	5108798.993	4307544.088	6457512.786	6279412.967	10592551.02	10681695.35	845128.6943	1858724.46	3984939.536	3756467.941	110728.1162	156694.2015	68062.44962	114786.6733	81872.68031	96774728.31	96671897.33	97192033.17	100784736	97198643.74
3-Hydroxyanthranilic acid	73834342.93	65009343.62	35048890.96	32776129.36	19216782.44	17346092.03	40868254.47	37354821.52	110270536.2	89136260.96	6989278.955	5859300.415	5106527.541	4994634.406	10672551.44	9656337.811	48125318.41	45061505.98	312503.8345	8601451.934	51865839.52	45054775.54	86579314.39	73631599.04	29404216.37	28249765.29	48836381.93	49123456.04	30086684.42	26585213.92	1481453.046	1533051.224	30382832.74	27580746.57	2864946.305	3184295.261	2319794.148	1892053.575	3368248.387	2986119.008	54556.8687	238183.6086	602050.0638	48204.95551	360556.5439	17209385.47	16793005.78	16602708.75	16465846.38	17491325.9
N-Acetyl-serotonin glucuronide	27364013.51	25167491.67	33409040.27	30961689.68	31892367.47	26496204.8	31711589.14	29416148.52	38813593.96	29926729.61	31008125.54	28074292.87	33188316.94	29133299.12	27970889.46	25130768.38	28607194.38	27641185.97	40907209.27	35953979.17	29306706.16	26131769.82	20089455.95	18425872.68	34192766.64	32218518.64	23337243.24	22285991.82	41320731.16	37059631.84	97661968.35	90241736.52	90664211.8	79323341.22	106868886.8	104967148.2	85534004.18	75690151.12	87444296.61	84720523.01	31365.85884	29890.11964	40788.5396	29183.12541	30183.03871	19056959.75	19088334.66	19635657.66	18086188.98	19615940.34
(Hydroxyethyl)methacrylate	43984021.77	32955689.77	29510883.65	47625634.72	48965443.92	41082029.84	35740617.25	34183142.4	48188991.49	44402598.95	32007402.33	43161351.96	27010399.9	30575845.67	28140638.49	41992484.71	66884034.23	51861373.91	31788553.64	37232903.44	35391734.74	36170510.35	56401722.74	45575365.96	54056893.42	54014530.6	45517768.94	36190002.08	31137665.82	33254234	58659671.29	56833096.89	33296396.19	38465831.49	18389045.92	31917274.86	65602705.7	68973217.98	55415998.32	86471811.4	1504729.156	3269542.677	1838470.741	3499955.65	3330665.801	24991492.25	31629745.62	44928144.97	45839529.92	37564645.46
Hydroconiferyl Alcohol	14725709.37	9988622.158	11003304.24	14507510.24	13953933.34	14719085.68	12723593.32	11782581.19	16474870.18	12315713.27	15228308.76	13410230.89	13215720.7	12666062.13	9201790.213	9096758.962	14566961.33	14907421.11	11704095.43	13828395.73	11547866.49	11030398.74	12246029.71	17361146.39	9472019.148	9787142.338	15568844.02	14819781.39	11237099.1	9882137.812	56017938.27	57124526.62	38650461.29	39463766.1	105063379.4	103975525.1	47203673.77	41037651.23	50645771.6	47990215.95	2312441.077	2000374.985	2314063.431	2091352.763	2068584.927	10338249.91	10448080.66	8431899.165	9145235.928	8451877.661
Succinylacetone	31947261.4	28487869.68	47556537.3	42983702.8	31172055.21	27449445.58	40279123.88	35638477.43	53904007.81	43866203.89	24518974.04	19136425.43	39255195.85	32350263.94	36610569.45	30351660.11	29176483.81	31102432.47	39668824.95	32223714.73	48460589.8	39251383.73	34319185.74	23840300.12	49862359.32	45570315.54	31648132.16	34755844.73	51212430.66	44438076.17	87041073.45	18296546.52	83031195.88	72591465.9	66885833.56	80009756.65	103149555.8	79269888.12	90575960.53	78303477.86	816029.0725	58726.53665	970542.3822	651311.4832	712284.1358	30088324.69	28724157.57	32004044.39	31892830.13	34476640
Crotonic acid	37652347.8	35368348.35	53745311.66	50654963.67	37390994.27	34144743.54	44436582.67	41053531.92	57224217.88	59088969.07	46917673.71	44338030.36	41759408.17	39837761.87	40326776.01	36716247.34	39591894.97	37516979.21	38566962.97	43406796.59	47332876.12	35917341.97	33351681.21	27674503.91	62522314.68	50782632.81	27425935.59	25138038.26	65568090.19	52613760.94	62831407.11	86314037.99	74081812.73	61950390.45	70827791.54	102240013.8	98172965.11	73003347.99	109169713.5	101073962.8	2131219.635	665516.7342	2893004.881	1875790.746	659056.0279	29763076.93	29715733.55	28111857.12	28449444.04	28502099.89
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate	6372977.637	5973461.38	6278977.25	5643272.108	5565057.063	4875529.242	9163422.777	5286136.151	12114854.61	11219395.75	4744630.413	4284214.055	8545278.299	7138867.097	5911837.45	5219018.649	5250134.734	4654321.896	8495411.119	8524855.883	12232495.78	4979646.613	6930760.926	5142188.265	11519585.13	11495120.32	5231321.511	4964529.407	10069947.5	8737899.96	29650620.09	22166038.96	24314806.17	23709985.52	100199538.5	92865902.2	30382123.69	24180278.91	43191352.35	38172749.37	533133.4758	697082.6668	588843.448	787538.709	992432.2934	7185171.856	7050965.402	7398448.26	7779069.546	7649538.468
(2S)-4-Acetamido-2-aminobutanoic acid	15047933.96	16901812.42	18442266.45	15931539.83	20720282.05	19756295.86	13897751.04	11753489.44	16570597.67	14628311.77	54173318.3	41852100.39	13017598.01	11574192.39	13697926.22	13665538.77	48712726.08	36961942.48	8516930.256	7911216.641	14757599.42	12970690	15751648.64	15784281.43	14402442.96	12619647.27	15596247.11	14566291.01	22447999.67	20619976.68	80371952.6	96254359.24	78049611.24	86773703.19	35371358.53	30638622.85	52729868.07	85640573.62	77846314.14	80039981.84	263803.177	108300.1033	144950.6417	115025.4182	1953323.309	16363386.87	14781472.38	18716941.07	21150299.16	20980753.12
xanthurenic acid 8-O-sulfate	57616970.22	45250396.84	68057824.49	74768606.02	63308122.79	58926304.68	58381865.98	72537038.29	43558569.16	43929202.85	71607468.67	54062291.35	86069944.28	80005498.57	62727312.56	59324023.48	58347161.61	61681568.18	66586811.93	72997833.43	47209416.89	51752186.79	52203424.6	40302422.37	78330442.2	73521264	47882903.32	47344584.71	74213634.59	78121987.18	73012673.03	62985303.82	56358241.81	67333566.88	51629430.68	44247543.87	53019519.74	45229469.42	43238849.01	34623786.77	539682.1476	460811.9872	639354.3977	467677.6235	434614.9722	32240755	23604650.7	43881296.75	45865043.22	48016316.31
NI3400000	41645495.16	37721297.7	20370696.19	20259048.54	22728730.11	13001321.52	18736986.01	17320873.38	27001642.72	20450200.79	17945255.52	16656600.47	21741755.85	22622409.03	17596976.13	16128323.79	13653893.09	8166608.015	19774139.65	17340549.18	30552281.45	21889100.66	1027908.7	768096.3113	18144651.8	21624416.07	23348504.76	21371108.35	21407155.36	19165431.04	107473340.1	83830754.06	33570904.31	55641163.23	8173131.007	9966258.121	76571473.43	59336288.89	11954461	58563913.93	477614.7369	874769.952	439371.245	716206.4221	584307.4413	16357684.12	15898844.98	13666896.74	23211829.19	16420712.59
Thiacremonone	45155178.13	41326712.9	70831982.92	75764201.57	54757662.55	48871351.68	40692016.5	40378213.12	29083773.72	44416978.13	42666296.23	35096808.97	70682450.02	45993621.24	38660335.03	35485983.74	34075430.6	29990738.88	38710538.49	38045695.16	44868236.94	35289155.56	53096070.36	40786930.51	92811325.24	81087066.38	36692434.29	34456968.55	48939035.49	49406722.18	50724327.01	83285714.8	56080920.55	83098152.48	45963385.59	43672368.51	48722036.69	40841481.6	43164530.95	57135528.68	591121.1931	453228.482	152384.0259	545779.2335	478794.0834	38158647.52	31329809.68	37294680.58	33468437.92	50318315.56
Isopropyl beta-D-galactopyranoside	14367555.88	13429097.97	12764926.61	11775943.99	10516306.22	9975489.897	19554611.25	19135756.13	37031871.13	30685831.67	9358605.954	7843128.75	24457176.4	21272880.46	16872854.62	14480368.92	18994237.56	17204907.31	30196309.39	26654881.99	16222208.54	13890581.15	15980107.54	13471071.45	30981258.35	31504316.11	8563970.19	7408805.092	17125909.74	15088207.33	35794628.46	27764621.68	51476404.7	99059471.11	37433061.87	38283677.96	37543845.21	63155487.07	40276972.46	41709883.11	179886.3596	125909.3508	254693.0894	145917.8337	108663.8462	21697505.04	21338618.3	21521755.97	21586551.3	22218751.62
Dihydrouracil	26318004.39	40374222.62	32926740.31	29988382.25	40277982.67	44662661.69	30182783.06	21304278.32	45856224.22	45765850.28	54091613.65	34055824.71	18159225.55	36961099.13	42993962.82	43798432.52	42335253.4	35574086.58	43263493.22	44796411.49	26106684.51	35298628.09	60259155.21	60478074.2	55298087.23	52916660.04	27741915.6	23712833.78	27394989.8	45711957.19	52367385.15	70254047.33	33379071.41	34843118.31	50556677	60440325.11	74534072.54	84428592	75566088.81	82801880.57	3742987.597	423387.1076	4118200.098	4198569.13	59969.65407	48723146.11	47380977.54	54398879.14	51468491.52	59622981.74
267Z8UAR9Q	50213827.87	45377475.05	50466002.77	48363380.64	67840878.67	63780915.06	67544911.68	66800673.7	57421616.41	44874041.67	89595519.09	89243029.48	70484262.91	66735208.25	22088085.46	20600452.83	96491203.39	94024206.29	51371024.68	53444517.3	58429464.12	62213234.92	32247474.99	29558957.69	92891541.22	87194313.57	35718155.69	37109247.02	43284869.63	35857654.75	92754946.61	96998913.48	92845268.45	89162511.84	90618341.23	66024248.33	64126899.72	58577227.32	65672451.24	64150271.73	2031175.741	1832692.077	2164908.396	2148051.655	2340031.477	30620601.75	31018343.01	34448209.14	41616075.3	34084521.35
D-Sphingosine	676458.3435	223139.7442	563978.2385	198838.4396	646430.381	226759.6887	196934.5086	202260.3881	524946.4704	199125.973	245023.5297	694751.3335	610569.0084	178515.4944	512892.1194	193905.8233	566527.4291	192423.6709	548059.1844	595568.5474	544032.6547	183131.3297	691114.323	171204.6229	186140.418	592489.5174	681297.4377	652063.4479	692863.7102	232939.2204	1162203.006	1162650.181	388941.3959	308073.3206	664124.927	753816.0563	687616.4914	517018.6738	1751915.488	2090517.609	156825.1775	151771.1555	164736.918	147752.7811	152478.2299	84263541.18	83533217.45	83031509.59	85362246.75	84316950.66
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid	13421022.82	11396797.33	1310485.888	1433149.391	2373440.297	1295377.47	15980958.04	13666685.9	11410899.91	9631932.926	838685.2107	670413.3093	9158140.843	8202188.119	678885.7199	514660.6889	11288389.23	10191177.12	6177384.138	5401331.327	7030992.56	6918714.745	19702003.46	14096227.98	6233440.161	5976266.567	2470828.261	2540804.395	3608763.628	2573415.692	10166515.01	9191192.382	1659526.581	1461666.119	36042837.77	30480547.08	107368958.2	93415714.57	24415476.66	23779285.24	104147.1151	111458.7297	127200.109	113879.7051	106918.0847	10374501.13	9741756.182	9622916.858	10591434.98	10784465.07
3-Methylhistidine	3824246.749	3247138.222	22324492.01	13692821.74	13448186.23	7872173.035	16685291.66	11131940.38	6734719.447	5223650.409	9919140.401	5987777.57	17491730.33	10323903.86	21541143.82	10636581.77	4458991.833	3104615.016	6009088.926	3385155.633	15658737.58	9557676.804	4900925.11	1442667.924	7734561.204	6562187.243	12915697.14	13629945.72	27439745.14	13785639.84	93052490.76	65041767.3	64270268.81	65880004.96	92209536.1	73807470.13	34220040.09	27656427.58	56552703.37	29084335.04	900824.4114	299717.7017	720035.5087	390565.4175	491847.0241	34322839.15	39243957.2	32147209.71	24386662.77	24389257.51
Gabapentin	44731332.52	43084541.49	27208231.57	31847197.31	52163221.9	42154472.8	46024749.13	42846512.36	44836772.35	46322859.19	74339087.5	70778481.98	54078967.43	49784312.7	13218065.2	7499554.619	50821194.88	49084598.4	37935821.02	30360252.27	47621500.91	45214711.43	24416328.42	15804168.78	85410466.71	89166681.37	26571806.37	34488506.64	13306811.31	13950601.78	9845142.49	8872029.578	7566459.23	7334130.456	43806517.21	31835234.79	20195627.4	17112049.13	58954317.94	54072531.25	5369968.916	3936490.223	6375279.919	4703075.221	5142684.803	19503874.26	21398592.21	20700531.54	16550187.02	17492672.3
S-methyl D-thioglycerate	19725321.82	21858747.96	35279626.76	33762715.47	24368808.58	23668955.36	25781189.95	19842135.14	26031392.36	26880279.82	33743468.67	39792157.8	22366264.36	24922480.5	21445841.71	23576523	26531736.39	24608422.41	21728023.33	25006520.59	27842153.54	23606227.92	26449218.01	21700713.52	27703631.19	28046918.01	20132168	23693610.03	36634803.27	28865977.13	73902537.36	69754532.22	36719580.04	35618275.39	89621650.85	89078768.61	46627174.67	48414788.01	52062392.59	51361302.28	24386374.27	2788152.718	40944849.28	23995626.11	28096569.04	21197277.75	23060765.93	25790551.98	20636490.69	22094395.5
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate	1253628.912	1290174.693	1315125.149	1232708.685	5310779.999	4652619.57	2346256.054	1829321.355	2011683.765	1423720.602	2675663.431	2286214.738	1277230.871	1111776.05	1654229.524	1388266.418	1787946.557	1262708.044	1741501.131	1813660.937	3710631.489	3231715.579	1452080.362	1282299.041	3142512.183	3118402.804	2275782.706	1964163.401	3050833.334	1740414.507	12086708.86	11351334.51	7231717.682	7359970.081	101353387.2	97029951.64	6014850.65	4903222.369	8685455.138	8791971.33	52919.85336	36766.97492	43279.83415	32602.50029	33888.22005	3529209.487	3396604.972	3475520.388	3299083.044	3742754.066
1-Methylhistidine	5799907.462	8238348.326	29181180.51	24804537.64	17485525.2	12953157.59	18872493.77	25181945.22	12899619.13	9920957.145	15276122.48	17051881.31	24014636.36	17289213.52	32843084.29	33608230.5	6494626.872	10302402.16	10876524.6	11407003.27	27392715.31	29592646.81	6917272.721	6009058.084	9037683.028	14281165.46	11221227	13433687.4	22726017.91	31494604.55	91038143.18	92503292.72	38206222.05	37473799.89	94238337.27	90846480.61	22761889.4	27504710.03	45480277.82	47262496.78	141884.7237	126084.546	167282.4876	89121.46032	147348.7597	29115507.13	29447127.64	31052940.49	37681005.51	29850750.84
Seryllysine	16264707.66	15668491	16570077.24	16123017.51	17967114.6	14578127.92	13635519.74	12410887.37	27604096.52	23622089.36	16947055.52	15476375.7	11757262.05	10480791.1	17858330.57	15221245.08	18501126.22	17254560.51	24076247.25	20902966.79	17259210.03	14853835.55	18650516.86	16456873.86	27181918.61	26004579.88	10383857.28	10267099.29	17964495.83	15412873.68	37129900.51	37223854.9	25248933.08	25904165.41	42382940.61	44555051.18	74241687.96	69170919.62	97572844.82	91192505.41	66526.29233	45203.64853	30488.93249	47445.76105	47811.39169	10595110.81	10690476.28	10365188.45	10319532.84	10205798.96
N-Methylpyrrolidone	3487937.099	3481026.24	2258828.576	2194807.292	2184009.028	2796336.399	3733517.462	2690935.307	4230998.647	3977118.577	1133199.542	1539620.271	4871593.137	1621130.791	5935274.931	3860595.202	1614100.62	2061197.427	4517371.464	3874389.88	3907280.553	3638611.571	7776117.034	7456548.434	6228317.776	5099411.152	4592795.556	4830782.03	7041283.295	6767649.072	95480665.98	79187400.41	79343936.84	82092182.6	74791915.2	73649229.78	23600200.05	24643917.36	40365091.45	48385880.27	814748.1358	785440.8726	907622.0796	344163.4395	783559.8369	10860392.5	10851179.11	11129172.22	10689621.97	11155132.03
Homocitrulline	10524733.48	9943714.574	12665325.27	1192844.663	27303537.13	23189522.78	11154666.51	6853781.424	887750.577	8449023.23	914241.4586	1070206	8419740.175	8944524.082	12657836.01	10617136.23	14819738.16	575986.2979	10676456.91	9000447.294	14657241.85	10588181.12	5808872.336	879944.7232	1742497.668	1374920.103	7997226.441	9180214.985	13876461.61	833253.9294	71737008.37	68412686.34	57694887.4	59322830.74	59665765.74	22570391.53	88114597.15	89481453.11	16791108.18	66323213.33	59001.66931	53708.88477	65196.96519	74933.07615	62666.51665	10517089.96	2436138.651	1357715.227	658175.7915	10517089.96
N,N-Diisopropylethylamine (DIPEA)	33333966.43	29887843.18	42236356.86	42722961.88	28748411.75	25590441.89	88551141.84	81631618.02	41739011.31	34780114.15	54799734.36	48568221.14	25609526.93	23471742.58	64975346.1	57314691.09	51893333.06	45151720.15	62761849.99	54113754.31	32539434.98	29079736.07	33024796.64	29246600.45	41703416.81	40131281.94	35808718.44	34878204.19	93437375.13	73376188.89	245169.1799	275191.5063	19289519.51	40527863.25	310609.2161	294746.6257	184340.6137	361922.1892	368596.232	355604.1718	860332.7294	812212.2834	513740.4257	1229008.88	735802.607	23779747.03	24368250.81	24233066.42	23279410.56	23100634.8
Hydroxylysine	11962762.45	23343240.06	12474428.42	9009952.629	28318250.37	43396452.77	11212193.02	7028415.04	9830198.572	50362139.88	10242301.75	31233079.26	9658844.363	10203760.33	8911418.564	29487924.62	32857463.02	44190092.97	13303348.55	38649055.44	11070643.87	5937032.7	8872499.584	5759111.286	9517823.986	9053116.753	9760660.265	10792747.35	25806563.76	9232273.583	84593640.05	38489908.95	41379002.68	33379673.71	59183026.74	93628167.66	104021298	79569298.27	40654370.16	23107912.77	2682402.833	1697169.192	4353440.265	1972012.806	2311568.909	21183992.26	21897511.4	22729894.58	19733067.24	21689312.96
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol	12514325.76	14070267.68	35255390.11	33195028.47	24757748.57	22237141.47	23691944.75	22066469.29	20394918.08	18485717.26	10213983.57	8654452.282	22794957.09	20142212.39	28209031.16	26004615.42	7248028.119	7051535.741	16018324.07	14007461.72	28337786.24	25749284.56	17675575.1	14643728.11	29300900.47	29131016.59	27069023.01	23607167.43	24831325.58	19944993.7	30823558.69	22707684.39	29586889.5	27857619.52	94286013.3	83949367.54	20767190.36	36149303.37	48179177.31	42369258.35	688383.6824	713195.4322	588230.0004	718457.9364	704098.3408	12910351.37	12802996.86	13437987.33	13564703.95	13578562.81
Veronal	17497117.59	15891755.53	66344005.59	46054617.14	17363889.34	18703747.53	22933023.11	22204446.07	28680528.37	28465903.39	13993810.47	16404083.19	45142220.75	43500385.26	27771509.64	21317598.59	19616035.5	21910552.31	21354637.43	21015239.25	53486509.2	46425495.57	20646200.13	18800888.47	43136839.62	43611175.3	17068949.61	16504701.43	56327907.09	51101040.73	88787627.44	83161039.87	27269759.95	38631762.64	82487906.08	79308852.11	41269663.51	45239160.58	28478656.34	28186641.23	99887.07529	90125.37744	476951.6457	253979.102	355975.5049	26302507.52	25042892.2	25757978.51	24989509.57	28222684.15
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol	22713447.44	22783508.69	25627744.66	22554779.17	44699860.55	31430003.94	23725546.02	23454572.25	24920497.41	23639389.45	52094130.63	47804662.68	36840315.69	24744295.85	11388521.61	10427732.31	23723760.41	23977458.53	24112690.11	21994723.8	28406534.56	24693898.9	27916240.81	22391267.6	46254464.43	38820128.09	28476708	29613490.98	37787062.36	24921221.37	92602472.85	61551501	69655379.95	73005777.77	69635885.95	61249211.44	80002749.24	79196477.21	37846462.75	36202524.33	409413.3342	579890.7191	396086.6477	466090.405	403093.9233	19389406.09	17662067.84	19132202	23219211.36	23064607.22
(5R,6R)-2,6-Dihydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one	32377620.97	30923980.05	51848694.47	52744988.92	38856525.75	33334641.02	39427438.99	39413540.12	47103357.67	44351580.32	21595617.11	20550131.32	40134643.54	36534229.56	35650717.81	33110067	25155747.27	24072757.6	45025982.28	42267259.12	41653228.52	32615584.77	38177784.32	28435223.12	54607859.93	50254371.12	31359112.14	25817242.21	59954004.01	45878135.09	88876325.63	74728603.5	70299501.94	70633956.24	85191619.84	83425110.45	77745541.49	74603778.5	65448039.24	65526392.25	1461592.194	975615.8734	1088243.428	692141.6433	1369164.797	24312715.97	24448241.31	28444249.59	27410434.5	27711656.15
3-Methylenenorleucine	12909730.92	12155482.37	22074053.45	23615079.59	11211768.02	10356907.44	15546138.31	14045929.88	7963297.481	7142925.766	11949316.61	9579672.306	14784442.92	13953762.98	19905634.66	17605372.08	17612240.96	17833611.35	13571328.95	12698041.43	21905851.31	18379793.72	17740291.42	14317900.8	8320374.984	23427229.24	8518499.754	7810212.181	26807005.23	20001557.2	19179126.14	18636739.08	22810149.32	19807745.85	88047378.98	12316036.53	87997283.62	78398911.2	19533087.4	16527341.89	238976.5532	415622.1779	468308.4302	462078.1812	361500.2697	14582245.45	14111784.64	13483066.94	14167384.43	14403284.72
Val-Leu	66213618.05	59118740.79	25343074.26	23930181.58	9876704.548	8043055.391	75029296.52	68774044.02	42363188.28	35948171.13	59108786.78	53340352.95	49289486.32	46368225.7	44595349.7	39171477.17	43931351.72	41195619.52	58221337.27	50510186.68	84879596.91	66581616.38	85067035.07	64915633.56	65410016.39	65678791.1	19698064.24	19400124.23	30868466.08	25180516.11	37071602.43	2514542.666	55399439.85	48937058.81	9438181.874	7642166.064	1975382.311	1528369.599	7792578.54	9668125.303	41836.49882	30467.15266	82516.27417	60621.10921	71426.52602	46521963.61	46222353.99	43972901.73	46824310.57	44692713.06
beta-Pyracin	20433121.61	22029786.23	29587687.35	30454686.17	3764918.967	7288373.144	26368533.86	22047927.15	36758901.3	25001239.7	4912903.04	2625243.241	28490842.05	19504627.26	27060276.76	24465571.17	23587411.29	19827840.7	22040881.74	22054761.4	29408561.19	25701859.56	25154846.64	18065668.18	36988310.05	39738716.72	5901858.762	6995379.317	28422126.48	22379840.67	53864452.55	72074910.29	15400883.48	14719371.88	88682254.77	88546127.48	65140876.38	64292288.16	94581200.03	91879868.01	160774.7003	882277.3129	1736100.161	1060660.417	1176650.571	15795201.5	14743330.64	14031638.25	15249945.81	16149402.45
YK6000000	5951897.768	6158331.762	6768907.149	6008492.59	13921361.3	14464042.62	6255739.939	5006252.822	8033891.114	6835843.367	10565948.39	10277754.94	6189704.206	6190421.077	4433862.094	4017116.057	10340953.85	11564760.82	5635257.131	5843167.618	7865560.509	8003611.771	11239950.51	9639106.749	8394438.969	8168906.914	12782615.53	15449084.33	7999301.098	7394801.388	19087961.34	16905199.63	90600623.15	78906358.98	12536520.02	15549916.67	32691023.94	29410316.97	10075022.99	10781142.61	1073782.433	710892.3181	1084468.068	1193414.025	1296481.927	6292228.791	6061801.681	6740446.306	6701248.801	7118177.713
Methylone	23593630.2	22859070.93	16980396.24	16530719.53	16621970.37	11327641.29	24068078.74	16321828.54	24528632.47	24318215.82	15721776.1	14384777.55	13972707.67	21430502.17	14452373.42	13711120.21	19603204.42	23971924.36	25985503.64	23466894.73	23438868.94	19760791.67	22939582.04	18660149.34	30634282.42	23548198.63	7525183.399	8426521.835	19281355.5	14547051.21	42731588.3	32204089.77	22576164.17	18012436.33	71952331.24	67562874.38	71368987.17	86146995.5	91154039.13	87302264.08	30267.89833	47562.41977	57930.03011	87480.33757	55036.9639	10822625.83	10808454.14	15362717.23	11486936.47	15234258.53
3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol	31063318.1	29503767.13	39051297	36620868.38	28160427.14	25911803.76	35601633.51	33603560.54	48554208.15	44125457.71	20599229	18164260.23	17954650.15	16431006.82	26145887.12	23162427.03	28498356.65	27474780.9	22946225.48	22491872.64	35397999.69	31147275.11	36962714.86	30292393.38	40848338.24	40189289.91	24301541.48	25030771.72	37202164.81	31680222.07	52523871.48	50312098.28	81976500.15	74339676.08	54112109.14	50492009.68	94350219.66	81357943.91	54651776.38	49202134.99	154998.3379	187885.0446	82227.58351	194594.2498	71114.60471	18414796.47	18045662.16	17770219.28	18649312.77	18480746.79
2-Amino-6-[(E)-(5-amino-5-carboxy-2-hydroxypentylidene)amino]-5-hydroxyhexanoic acid (non-preferred name)	1192879.589	778670.9691	3103882.41	2183868.551	748352.6244	687027.5943	1742515.495	987166.11	4458929.889	4093360.305	606212.4481	574953.5471	1271427.817	691424.3747	2707794.901	1674295.71	1011024.01	813324.4431	3879478.331	3567885.463	4241928.068	3326541.386	6187152.547	3770960.148	8119379.093	7958296.176	1773175.164	2215965.37	4592775.956	3083388.738	81873898.41	87220038.27	47461173.03	47112213.38	60886382.15	57598355.28	20100884.46	22362748.69	48872259.77	55191744.38	46877.03633	46486.29202	52756.17432	44828.61899	46109.05624	5826311.874	6206400.932	6899472.829	6403546.127	6099367.643
3153	34127169.07	35584386.37	32724418.39	26569017.26	43078432.4	37393917.12	30444599.24	31638167.46	46971838.34	38322095.23	33003584.57	29517023.17	37673272.15	30431152.03	19957451.1	20815064.6	42129369.39	36613609.83	33169515.07	30570099.13	32113336.03	23341877.73	33802154.39	30103062.57	36896488.01	37883285.79	26023530.41	33315048.93	39877294.17	32545915.63	77081731.31	86047515.45	88226957.18	79957423.39	73937888.36	68909000.38	71582781.11	55618898.49	66115077.29	60721764.5	2590057.305	1850571.761	2589173.505	1738938.016	2423598.826	25227072.96	24336058.28	29362959.81	30649594.88	30726373.2
DL-Homocysteine	31611862.2	25429886.48	55166920.46	50470682.1	10083364.7	9369719.208	42785484.98	38290251.82	39132083.84	37062049.9	24493614.21	26007620.3	42534514	44079707.2	36419393.83	34489593.32	25953800.71	24869476.01	47606515.71	42028014.62	56288907.89	47673920.12	39819117.1	37555380.28	45071499.11	46520862.63	17552514.56	18238800.94	66814449.71	59355901.34	87066009.71	74190347.24	45954812.67	44691870.08	86381774.58	81651558.99	46089980.53	47823490.08	61479278.16	69569904.81	304840.1166	357380.0393	378407.6147	262743.7825	147730.7378	22976858.74	21834096.89	21635271.84	22150078.34	23922973.61
4-(β-D-Glucopyranosyloxy)-2,5-dimethyl-3(2H)-furanone	6993734.447	6028783.935	3042414.642	2410569.641	12773467.56	11809310.63	2984243.393	2587025.177	3233467.79	2970910.059	9494631.726	8730721.243	2679332.278	2187726.493	1328026.298	1136213.141	25906029.89	24839905.57	2986958.676	2654601.81	3862381.075	2938545.552	9533956.825	7893854.126	4724160.265	4674127.354	14141881.54	13138859.86	4210892.888	3725173.434	11368871.51	10624063.3	86932981.94	76507511.98	12982555.25	11634036.83	62396173.04	57328414.64	9409077.802	8071720.38	203044.5093	210174.1273	215634.4316	185474.8782	199863.3676	5560987.059	5759525.809	5976037.221	5419615.586	5583549.836
2-Propyl-2,4-pentadienoic acid	48856413.34	42372951.79	41532395.89	43844092.69	36235079.27	38706633.6	53144242.74	47367713.31	70601667.2	57169389.43	9257443.85	25432812.9	53925937.2	40010346.82	31618302.35	23512303.02	25227797.23	15829101.87	37637806.81	48387627.96	66661498.57	33272901.12	61758422.46	48879968.74	48002457.81	43689108.53	35026773.28	33035634.24	37392149.45	26679377.97	55125657.75	36902099.29	81720265.64	63739230.99	29927718.82	27571707.7	9709956.831	11692100.55	36076161.43	33904441.19	21436098.78	20802630.33	8383148.513	25117453.3	23845808.43	29153212	28710197.92	21511309.72	37498181.43	22756264.97
Urothion	25980191.4	20659118.33	32596603.31	31428975.1	29781224.54	26469276.67	32659682.18	30792934.36	30988418.24	28124778.5	33678509.37	29363585.74	34884478.21	33039655.75	27759741.62	25548885.57	28648785.02	26646069.94	27727350.77	25308118.72	36321553.01	29652368.7	26425161.47	21610835.49	30820393.7	29857206.6	23921422.45	23724851.98	31758669.9	27916629.52	78762702.23	75603176.88	80574862.27	76770046.87	59172613.5	55572558.95	78284670.66	73355237.41	91960644.22	88756682.34	40245.34487	34619.77418	34431.02087	34618.34571	39555.11583	20617677.42	20351501.06	20780246.46	20429951.5	21270658.01
Digitoxose	16248478.85	22990224.14	13049658.41	11041330.38	13585554.5	7407770.029	32997175.29	34428305.2	49331622.76	57049339.19	8237993.355	11333780.04	53433574.51	32543463.08	11857056.15	6632182.56	11894790.32	19417576.56	94064869.69	73212462.73	44970258.22	23797833.85	28650026.01	27455968.23	60378747.9	57881102.79	10273896.1	9147572.324	27684745.12	12785456.38	3995556.033	31734321.76	82621071.12	35533093.68	34757657.45	16792036.29	24040279.63	30677048.97	34988805.41	29057400.55	1345625.702	889536.4411	2441766.581	1053478.173	1354214.485	17940547.91	19082795.33	27389350.84	11595716.98	24989641.07
2'-Deoxyadenosine	255236.7137	186136.937	199592.7567	123969.5974	735432.1637	557008.2804	354036.7783	293229.521	352741.025	287938.6742	543119.0138	468316.2559	606370.9262	536622.9316	424565.4457	307130.2448	4033549.083	4085577.46	472341.8211	161016.9813	1403637.221	964405.0503	146046.6611	71758.21312	147899.1451	156450.3455	1314552.737	1211303.305	171835.7987	126880.1276	20889397.91	18389520.25	46770632.57	43264923.53	39609854.25	36611029.29	97480265.49	95074280.84	22716710.15	23127344.83	49086.36521	29312.84149	48461.24755	31049.00591	34287.04317	2788765.1	2863770.391	3027304.33	2959628.754	2831935.17
Seryl-4-hydroxyproline	24567426.35	21964863	22467794.17	28784008.46	28994551.65	12801424.14	28227573.89	30238228.5	28917462.36	34846888.84	13774539.26	17119631.46	23162984.44	30079668.96	26250718.51	24115326.21	22140929.82	24756095.36	24617509.69	24799005.47	40134810.74	28997219.12	27157482.25	51911337.23	36206258.36	36673335.16	24735230.31	25465792.09	25158764.53	29758721.63	34149307.17	63345306.02	65238128.33	63946350.88	75753221.15	35894175.13	72215605.65	41815750.85	79092651.26	82824835.92	199008.9488	297654.9679	356284.3829	314510.6028	272775.2689	28020810.79	29889357.22	32449749.97	32305515.7	28815513.64
10-oxo-8-decenoic acid	9378028.688	6028378.852	14298587.2	12893661.51	13066543.5	15782949.44	11465359.27	13290970.7	9071478.105	12901691.17	17423167.91	16756585.34	11490559.31	12091829.52	7306486.005	8714648.94	13315292.85	15179724.27	12444901.85	10118404.38	14749846.23	11781655.04	6704182.89	6628475.521	14740174.55	9178126.388	12587094.53	13727079.87	15722019.53	17866063.43	46759755.36	45416241.51	57898719.38	57908780.15	81414967.62	89319051.19	60031993.23	56640364.89	58738577.65	44692622.33	781742.6415	437942.3747	895463.3014	438443.2967	749462.5778	7426965.298	8149531.333	10243701.87	8877706.425	8523793.344
2802457	8730333.947	8053614.406	21159940.83	20332127.9	11992840.47	10890065.45	13924638.81	12793811.41	1795100.205	17862761.76	8541131.133	5763366.43	14887222.32	12968856.12	18772072.9	14336087.3	6940865.39	6315359.815	17578287.21	10778817.96	17217278.05	13924816.79	12581801.51	1942172.759	18359507.71	17252259.26	9589132.782	9606823.845	18721683.77	2714090.175	14219093.83	37337870.22	24821452.2	23680000.1	73103701.91	79567734.55	31497733.99	28794662.92	52225961.4	44697261.98	583036.8293	585329.5232	665958.1682	597638.8629	626328.895	7556670.143	7405246.634	7550952.627	7798766.672	7900491.181
mebutamate	31168966.4	27661391.83	7718869.252	7448473.341	1573179.231	1381695.095	44217927.12	41527639.25	25139400.11	18113010.02	43715968.86	33652703.9	23371386.14	20857976.14	9639405.458	8063726.81	10650342.86	9546796.049	34147298.93	30585518.23	61802337.07	50613669.16	34731173.69	26907294.58	27682459.48	26127201.19	4816572.663	4757232.186	13371359.9	11384802.09	48746602.85	82495492.81	19506401.8	22396389.09	59903009.88	48498564.07	16578920.37	19908871.81	31315845.37	33959318.72	91271.035	88218.27126	67645.41884	91363.59714	147669.1908	13144751.76	13441549.65	13565022.31	13419012.98	12966413.42
1757862	17264062.39	7448531.801	10779820.83	8577836.06	9073878.539	9014797.034	7352713.435	6911333.068	23378753.15	21679228.59	12266489.27	10912295.28	4956158.543	3596244.717	27474551.78	19835806.65	13937974	9694722.606	18035409	10315795.44	7053601.421	6565050.545	11755688.3	9744525.777	18109485.11	17152578.06	10733073.96	10005728.78	13309080	11195281.7	46202017.78	39868685.49	32935951.88	33205512.73	48828033.46	47629525.87	64729375.57	59960927.02	85932478.46	78936794.4	1989754.142	1484708.407	2015283.981	1995281.692	1755309.829	7315665.392	7079843.425	9880401.899	9640221.485	10159075.44
Pyridoxal	2716839.075	9927092.748	13210071.13	13570396.02	13203863.97	13114675.23	15479721.59	14298877.86	18205836.4	15084220.64	57874766.79	63108010.38	11921714.44	16701454.17	15222865.47	22415121.44	26816374.57	5892736.374	20461942.69	17588540.28	11020684.88	17023050.3	25365052.54	23857038.87	23949928.86	21858259.57	26143241.96	27191244.45	10023399.36	16599525.25	66608700.59	79010882.38	72274701.36	75648950.24	17314422.93	37053791.32	60929118.53	63777356.97	57284355.17	68182192.34	298268.4011	308704.9348	329701.8891	239252.335	324766.2363	23066526.33	23598266.77	26047353.1	29929646.24	27573849.96
ANAGESTONE ACETATE	11569580.21	9892483.55	1088927.226	1082221.648	1480525.759	1440360.777	13979303.13	9761504.532	10124411.89	8920047.359	213428.3322	534773.6111	8159749.717	7241063.434	579292.2104	442743.9187	9713532.035	8533300.702	5428383.212	4131385.467	5974857.504	5966257.481	15836542.41	12285053.11	5049054.223	5047226.159	1755838.77	2014394.542	3248045.596	2502938.872	9847160.68	8929438.898	1488653.367	1273064.747	29785566.88	27428314.46	90950773.02	77769279.55	22311980.83	19731661.28	108009.7796	118228.0045	116243.1516	119926.3662	111797.0833	8989421.517	8427535.786	8203264.27	9036468.759	9277708.672
2-Hydroxy-cis-hex-2,4-dienoate	48283059.57	45123699.57	41043154.08	36651746.65	27645307.6	25612053.88	13665948.49	14080258.48	27340208.11	25568600.42	36131758.77	26759206.09	44558310.89	38719949.48	24073665.2	23311122.93	19440563.44	35796430.25	32477252.03	35807931.84	82010691.02	26141729.99	68378609.11	44673995.65	77475108.25	59303339.55	25036543.28	24382873.26	35583149.54	30080795.66	72920707.74	60877116.33	64815876.8	45317498.99	66049839.69	60484322.08	49902761.22	42242897.48	35980598.39	27806484.37	1566722.194	1207988.048	498122.9786	675696.6697	1913418.792	14867173.67	12878082.83	11444262.4	20913322.12	19220691.28
Ginkgotoxin	14578109.01	13405936.9	21665386.04	20723562.23	5925774.89	12563678.49	20261857.48	7947416.138	23122845.73	18149565.31	6680614.668	6183548.086	7728814.133	16306960.72	26261410.45	22848100.18	27381163.37	26124565.54	24551692.72	20779050.52	8488016.865	8583883.279	27930688.35	4778727.168	21501384.69	21431791.53	5508554.046	5708279.393	27574668.32	22630927.93	81087697.45	75343453.76	9444555.267	9212138.657	18657211.03	18197553.27	22622315.44	20778485.9	21308173.4	21859307.88	138149.0859	138185.1225	93186.80801	164587.2094	169757.8587	9830397.85	9937428.052	10637455.39	9441974.638	10421129.65
(4S)-4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one	24863241.02	22212970.78	12148705.82	29565128.76	23239730.26	25235267.17	38061068.59	37398101.6	37368122.07	55027681.98	9141302.007	12816617.82	55362526.71	40620096.4	11402143.37	8622296.631	13644779.29	26732705.76	59104975.99	59023872.41	38568097.55	31486134.73	28778144.41	24039315	52804297.02	50171748.03	19400155.62	19255509.46	30784434.48	40877822.17	20910697.38	16553097.62	83971686.88	81593471.92	19860767.36	15608382.81	44418653.32	21353658.93	13412480.91	18134845.26	3211095.917	897623.7776	4312842.485	2547763.237	1958823.181	22626703.28	23392901.94	30553271.03	20588951.29	28517954.51
nicotianamine	11828004.58	10465860.12	21175937.87	17339274.2	12614696.3	10894596.35	15935173.63	15131267.04	22975834.18	17489942.06	11450138.12	9623668.593	14369104.54	12684221.48	19846937.77	16805894.44	14581246.01	13473055.16	14290942.51	13397790.22	18833371.73	16907887.27	13717833.68	11987745.48	13746717.5	20533428.96	10400587.82	11295032.78	23673226.74	19277782.91	79697827.99	74606108.87	39951045.98	35102511.19	75018553.72	64883396.37	52742991.75	44592270.98	71557355.89	61962579.38	43688.17328	70993.75076	105310.6578	72390.31482	41380.00983	14903628.67	14957424.71	15778162.9	14051834.89	15675752.74
NP-019722	26583930.27	24370673.68	42378993.48	41901590.77	38844796.3	34658041.59	29369187.21	28351897.48	23249564.17	35330976.5	38961034.41	38161076.5	32070292.7	27035930.06	47772214.15	48481959.44	54906763.96	53425806.38	37103549.67	38968453.77	18377073.03	23038146.85	37395371.13	38402953.24	30296745.61	34401937.08	36885104.26	35332853.42	40935883.63	40190796.76	45577623.03	30371660.37	40601033.43	40245044.91	32501056.36	36404841.44	84847049.83	87634640.07	30562426.55	42209976.41	450286.9402	285739.1918	628276.6191	363983.6072	396921.7395	34916525.73	35728001.29	36851312.41	37152047.23	34934483.83
NP-020155	7500841.1	6958997.204	15876363.59	14197452.15	9971146.216	3187856.969	11910965.83	10065206.33	6786593.435	13979814.54	2241800.029	2156681.631	9536630.397	8047075.353	11872545.84	2690316.513	12322932.34	10754112.46	11803820.79	5017658.382	2982703.795	8738286.552	8631109.433	2612430.34	13431208.3	13353455.44	7871112.238	7739011.186	21200701.12	18815343.27	13881725.11	11511112	85502083.71	58080207.28	18886527.7	25390233.5	30402571.45	27867702.51	34439466.46	16608594.6	124159.5756	252380.3019	155032.3898	258635.1208	283195.8486	2453835.094	2539883.395	2349734.169	2308622.227	2276548.621
Phenytoin	5500571.143	4613180.963	13392227.45	12090103.75	3671834.658	2423542.578	10447627.28	7982294.529	10182710.49	7961259.331	34738071.59	28576231.06	29479006.16	24545396.44	44960079.61	35819689.6	24072379.24	18768400.82	66978209.4	49373820.34	8863270.495	6494240.965	6483729.609	4516049.393	17726545.38	15625004.64	8218260.572	7593375.801	12208322.89	9201709.874	43450534.66	40160540.5	64785580.97	56643306.58	2024293.991	447295.7255	62265727.09	52819023.77	92216071.97	83993612.8	27242.39697	24380.06001	34974.35927	23882.55145	24671.38265	542745.4012	746817.4415	832864.7835	667689.353	423614.6755
Proclavaminic acid	27552792.71	27566268.04	32293185.71	31711662.66	13650648.47	10910377.68	58382417.81	53840788.66	59680130.36	62463794.13	22743874.87	27566466.97	41589581.24	43041034.02	34401032.81	32943495.35	23247307.86	21196780.55	66728688.66	63795251.02	47849816.41	46323276.62	50590928.06	57330420.98	70204311.97	78487142.24	16771122.14	13099425.96	30207251.31	29349378.47	42448876.86	40988701.53	26645517.43	19809727.97	45907729.97	40295315.67	45382296.01	51662330.42	57198152.06	60189683.08	347084.5123	225187.9775	430368.417	307875.509	244948.066	29483250.64	28136556.19	30299190.76	32656966.94	32865178.83
2-Amino-9,10-epoxy-8-oxodecanoic acid	9674002.123	9676990.609	17923465.29	16464572.2	12753868.41	8728186.35	13934210.88	12435239.26	26267308.65	22329831.3	7914371.463	7649530.31	10848393.53	9736032.585	16567456.48	11870779.77	10509812.11	8120785.515	10744277.95	10207223.89	16684092.32	13629779.28	14954711.13	10577564.78	23268478.46	30054073.25	11745998.59	10669387.04	21747886.88	18315415.08	65818682.64	65242735.61	49389749	47100581.14	78355467.16	75222733.38	74507649.39	68421802.93	86455788.04	74121971.04	185832.1516	165757.7849	272369.9974	153172.9962	177853.6579	10719417.36	10490601.54	13732965.27	12539354.22	13691110.6
4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl hexanoate	10481206.25	9011875.214	20851857.42	19274611.13	34833253.73	31970082.96	9655047.356	11095955.92	27622648.72	25019507.45	53407105.26	50968301.16	10067060.62	8431864.694	7297967.651	10833298.13	4377777.449	4625844.325	60113069.85	56813485.16	14909200.46	14543831.82	10146820.45	8758680.663	29288313.98	28837346.49	29123895.24	29192184.51	82805182.79	72168350.74	17280715.62	17837719.67	10735771.6	9608067.397	36840941.49	41450592.02	6069314.867	5624631.048	17322399.51	15806030.33	90326.98972	91796.43983	124002.1591	91937.76976	100865.0177	11102992.04	11278028.78	10474387.58	10022622.33	10506049.81
trihomomethionine	16085173.05	14713988.28	53686945.32	51392943.46	6788395.897	6618823.852	8220983.075	8125759.574	29811055.02	23169394.52	14077317.05	12469021.29	10877137.33	9773351.432	79017805.46	62392343.86	15625866.23	15411206.82	36881719.66	33145282.64	12958063.5	10687391.18	11298222.55	9607546.103	29634946.65	28264892.08	7122264.437	7301656.828	40372417.51	32849156.63	68844756.31	65115484.61	33834789.09	31551723.55	39272751.75	39158722.73	38833336.19	32602874.68	76407454.88	72227840.45	132405.0833	143754.2708	110598.5559	59121.70055	187799.1856	11002934.75	11022660.14	10487034.5	10433480.43	10464164.87
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid	9892922.892	8967801.017	13335430.85	12229430.44	6099631.608	6146125.911	9781469.848	7917065.048	11210614.62	9213708.986	5427481.34	4522748.156	7644010.691	8494881.58	7743969.929	5984686.747	9138723.567	8029163.847	10260526	7418190.484	10457932.69	10015522.53	6502931.804	4988815.995	12031438.51	11786327.24	6410941.681	5913661.856	17744506.17	18225880.18	75679895.9	69737170.35	26797381.33	26130548	15809433.85	20185996.91	27626012.08	24396739.24	18990618.03	10041195.5	4331680.607	3833856.632	4693859.706	4253485.058	4214486.681	6532361.262	7099627.496	8527014.514	6880964.19	7215258.293
Nopaline	12267875.55	6818676.011	22162161.53	7576453.584	11974869.41	13228404.93	4841658.058	16128676.57	22705964.12	7234271.301	12594646.13	2697136.037	24247336.06	8703121.265	8438902.466	4419282.751	19470639.77	5370078.972	8746604.308	7540236.903	11331087.16	3847259.086	4085998.182	3548001.411	4740818.976	4047044.901	2646470.459	6653950.869	7080930.269	10707749.04	67351738.36	69216110.79	42459053.18	86573640.8	80159549.48	83602467.54	79534548.31	93015815.69	80258555.7	85741928.15	228163.9273	152542.0667	307841.0541	171895.1341	196875.1309	14397600.96	8708370.168	9447295.239	7987906.962	20821118.4
NP-003672	16895996.63	14090845.65	13038706.15	10704614.97	79830809.01	64683177.03	31456494.04	25668517.06	11966462.31	9044174.395	45400697.13	36406221.83	24142121.23	18373231.78	3052119.872	2752271.384	36056014.06	30249291.31	7947704.143	6685385.64	9984304.236	7483060.625	7065875.967	5353875.382	43801863.09	35556509.77	10579770.43	9354679.387	3450932.165	2549599.961	49154441.59	37497033.34	6979841.256	5460102.532	4165379.455	3553284.316	5038973.916	3563446.212	13327207.12	10581724.12	67653.18894	63106.02621	119140.1435	68102.32589	125628.8633	14937119.81	14498456.51	14343136.13	14733019.29	15208271.88
D-(+)-Pyroglutamic Acid	1704057.094	1392051.921	2608551.433	2302882.978	4444236.145	3696796.498	1313382.896	1440724.2	2726868.589	2738945.528	613433.875	639244.1752	1621025.677	1373709.626	255907.5411	679658.9753	532569.7369	2674773.637	240330.7868	2138819.22	4235905.535	3832176.19	3883305.087	3405572.11	3002297.225	467064.7435	3144924.961	3140433.809	490649.3078	481404.8728	26537201.36	24966027.06	20608174.09	14448030.1	75315668.45	72678627.15	43479179.94	41014777.61	3412494.736	3168184.837	894341.0115	576731.6022	31493.59152	618818.3092	825001.2739	4470547.686	4168520.561	4167858.958	4627256.183	4807710.172
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate	7723690.946	6896749.623	15842959.85	14099963.2	7465485.809	4191739.348	9809663.142	7993826.508	9032556.872	10608540.62	4000362.615	3381428.488	8811143.394	7536846.728	11218231.73	6082774.319	11731510.69	10037775.06	9749481.5	6575000.407	6446164.1	7429801.61	8900057.983	5306974.193	14132453.21	14752726.55	6601069.277	6610840.879	19473810.44	17023205.41	33155146.78	33679313.22	79685048.47	51682729.06	11460008.12	10909784.94	32551091.74	28649234.54	15690578.53	15705090.99	289339.5447	227199.2902	81919.63449	201113.1377	244020.6865	5676219.572	5610208.317	5619466.291	5768078.797	5742808.892
Adipic acid	45322529.68	43295873.58	36876693.23	33836439.47	24655699.34	25788102.58	15913662.53	15860646.79	31586943.02	30134374.73	32730582.55	23562605.48	41704911.3	38644534.52	22724601.25	20430919.64	22250708.92	40121964.2	40719461.4	42207827.63	73532149.3	23452938.15	63096209.42	44659423.89	78393204.79	60793196.06	20874154.34	19186308.19	35823021.52	26960499.11	62538305.01	56968616.48	66830014.74	47375848.35	67171105	62996975.52	54966960.01	51003222.6	39957046.67	31725235.14	422998.9653	597472.5268	655610.302	455223.1751	429309.3328	19588562.78	16947896.78	15430710.76	25213230.91	23027886.93
Alizapride	2905571.37	2654764.077	10741174.22	9803563.699	5266491.468	4651589.175	4389795.013	3678412.905	8733786.724	6875090.14	15102679.82	13306119.08	4174624.99	3584882.173	10534386	8757827.672	16735280.57	16456010.31	6561438.304	6033511.69	4421862.16	3745214.266	3221636.172	2671057.369	3636694.697	4076244.457	2323741.401	2268698.807	15944361.92	12555493.08	77443206.62	69584159.15	29065615.12	25986158.05	12701370.39	9728515.409	23715170.63	20672909.6	22596851.13	25696557.71	33046.42452	34436.34474	40931.68874	34857.28582	35083.41997	8049605.808	8103764.913	7854994.315	7920606.868	7756923.129
Biacetyl	35203590.55	28373135.79	21234692.94	36953659.05	24578016.72	22458866.23	9546490.663	19268604.98	12613163.87	22130860.98	32619369.61	20357957.52	22976723.09	10349048.81	17915472.82	30971212.14	76393829.87	80847713.98	22643679.51	17779216.14	10004597.37	36921873.59	23553702.78	20195630.01	27866015.44	37748655.99	10179713.13	28929347.26	38368134.23	38178574.05	3893458.171	58769448.03	38476309.01	69285699.84	57675026.4	44695475.82	51175489.95	2136272.713	57361011.87	52118658.56	2330923.838	641669.2945	93886.32128	2958789.11	111474.6366	21403516	21047498.9	12128233.03	33989564.34	14922813.38
Paracetamol	9190117.598	7804273.331	21642564.89	12948271.09	18777979.48	18925328.64	19681118.25	17248849.71	16579279.77	15968574.84	11296209.96	13864462.24	15516168.02	12907051.32	15253407.41	17317150.59	15158120.02	9269416.908	18532941.47	14908975.93	17765411.45	3319183.245	8379923.251	8190362.079	11879513.22	11719866.43	11789840.32	11800099.35	23239677.41	22670044.35	73102543.86	59431296.16	28507150.35	28237975.17	53462844.55	44266118.93	20062111.72	27235742.16	41557002.6	41582118.31	64788.8527	124931.382	331740.4579	118938.1471	210703.3276	13155742.42	12326759.41	11882554.35	14222616.39	13303169.61
Bis(4-ethylbenzylidene)sorbitol	34182476.55	30825158.56	31090491.76	29722646.52	28914084.18	23876310.09	42318472.18	42936356.73	37952385.68	33472997.95	26763193.63	23965049.7	44754423.71	39873051.24	35731812.61	33262133.14	25124213.75	25281368.82	35604647.87	29842720.27	34982306.42	31074079.74	35075863.81	28618193.76	58636340.05	59541915.51	77311879.45	72601577.36	27640559.76	22906031.38	54623461.4	28248491.29	33430235.13	33323592.46	42229586.28	45872868.6	53006999.33	48739246.08	60245155.12	55890132.87	23064795.9	20783401.21	23563378.3	20431753.82	22294581.83	49298717.59	48824274.33	46634061.76	47207471.68	47782921.64
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid	3421813.155	3149087.717	1595872.762	1692395.657	30614925.09	26822222.51	26847770.18	23083953.04	1803046.728	1191911.662	10141754.67	7914118.213	12653549.35	10210305.4	2545027.81	2916329.902	75572064.04	69638857.65	2923819.56	1599697.988	2750361.896	2070573.995	2019890.449	1348160.319	5845224.079	5744424.919	10348584.81	10551694.89	1300550.092	845986.3125	2081375.655	1773205.884	359456.664	955341.7968	2469211.896	2228890.566	303156.6875	1934664.849	2049666.894	1706234.101	600747.0094	212019.4349	683048.6213	585231.175	220137.5864	4319107.697	4464221.7	4825390.365	4251915.683	4527230.925
1,5-Anhydro-D-erythro-hexo-2,3-diulose	27937104.73	23369079.54	44165445.98	46741566.41	37601605.91	18099073.11	23164356.41	19005245.23	25414041.83	25823398.15	11874619.77	18509703.74	38541945.1	35124966.03	28410727.58	19432425.85	30499227.76	27258248.17	29357378.51	27828399.11	42091214.87	34498115.39	30833562.9	23458459.37	51589046.23	43011717.7	39483265.93	32826211.49	36119005.15	28699457.06	43754423	32154223.3	48232597.36	46087336.05	73935673.19	66932246.51	25736124.46	22923718.83	7084922.276	9696371.124	12855448.5	3418975.79	34553435.33	12839039.66	13879704.45	28155273.31	33515273.84	33426305.96	31914040.76	22612216.6
Metaxalone	3472454.166	3328733.407	13201371.85	12796265.73	2645391.831	2496986.845	4812782.462	5886370.491	7536633.24	5186447.739	15311903.03	12799474.91	22466118.34	20970206.87	18865055.69	17622137.7	18330787.23	15787164	18882618.49	4361197.196	11133623.31	10251501.68	4212626.198	3614752.147	13325930.41	12639939.37	2521219.131	2218857.219	18039029.39	15678023.5	66139398.06	74746481.22	41245960.9	38968712	51323626.26	51244410.54	33736116.27	31617169.18	31327351.01	29711974.75	92676.52713	86654.43135	144664.7992	110406.1797	134614.6236	15973060.24	16034893.54	16792478.02	16386912.65	16596559.21
Zolmitriptan	21615342.7	19146432.36	6785151.383	6235300.933	62480721.91	54416885.25	76848555.61	71438715.98	23693802.16	21773072.71	4454624.068	3412521.457	26320406.22	23515326.08	19802551.35	16750093.72	42648176.04	41492472.87	5061059.844	4792950.346	41304680.46	37048073.43	31575127.74	26410436.16	26101110.09	23614426.37	60633431.78	56508794.93	1258447.973	895066.4182	1886860.025	2634201.093	730353.8079	1161855.667	1662844.753	2203146.751	474517.2701	454315.8632	1697526.659	564138.854	32818.06702	33393.65756	39155.56671	31474.37931	32006.34895	8405126.827	8135671.339	7897254.646	8082469.078	8452471.695
2442	24620050.16	24197793.21	13205612.38	12188277.3	15812288.15	14873767.98	15516626.75	11353842.12	5870873.881	8771414.837	30836247.8	24911451.27	14941521.85	14040854.05	10964515.51	10717130.17	8539274.039	24575281.67	27807983.35	25148540.81	16465967.37	13445665.57	10763527.14	12542370.21	33605065.33	42392561.21	18933762.82	20236012.58	14461417.42	11177747.86	10440287.79	70362089.56	19814361.55	54467019.47	75931058.83	27091631.14	6961790.409	8139800.237	61193004.45	61639695.79	1760250.613	734293.5563	1825988.605	1916952.955	1646741.01	16065026.52	16539989.43	16578615.67	18849156.74	15602048.32
NP-019811	10840209.71	6794317.239	21112795.45	21402492.25	694762.4257	1203894.714	13259067.11	12027168.4	18608831.22	16296885.69	819512.6411	388866.1952	13974159.97	13107432.69	9543975.097	14228206.5	12149252.67	10697117.31	16361198.27	14830464.99	15068858.17	10868848.94	10998199.9	10197342.88	21199657.49	23579375.57	735790.0058	330799.8672	28014837.4	20247753.22	46725853.7	35098007.82	1058211.529	1317231.172	65633552.73	71930996.32	34492307.71	37548372.52	40731622.3	34899187.06	167821.1355	241443.9428	515351.1507	362277.8826	180387.3413	8929513.713	7707652.098	5694615.65	9669887.302	8134761.263
3,4-Methylenesebacic acid	43763464.03	29190897.57	28756640.86	26732719.71	44759650.71	54549467.54	43864379.87	43487653.11	59609332.36	46188687.13	63126653.34	59720540.31	46466846.82	40285058.51	27619572.48	29823756.86	68715704.24	61312540.06	40442990.45	35341310.44	35645697.77	30185066.12	25100771.31	23291240.7	71717113.07	63993039.94	13252787.59	15482399.04	24499972.28	38547339.86	66551736.9	62793478.62	42380844.71	34216554.33	52832431.6	59442244.57	39079208.07	32305187.93	75406913.03	53906254.02	1302040.763	1903695.919	855076.1444	1804573.387	1321346.136	14676748.33	14609734.27	14707755.02	14469301.45	14844632.01
dihydropyranone	3984410.442	8445161.527	7726183	7780573.97	4233531.849	3763302.236	4384458.498	3342438.001	6624183.662	2392037.025	20419361.91	21317875.87	7170038.309	7245885.685	7310560.67	2858799.732	77642907.32	75142014.41	5552058.941	5373531.493	9826494.859	3561675.545	5735862.544	6113377.22	12600283.77	6623387.943	6419099.128	7969153.941	2505592.918	3654680.764	12487950.02	9665259.262	6631635.711	6514962.561	12904224.05	13482293.11	5724552.735	4367977.305	9845684.245	5806037.421	187867.7641	327696.8844	2560670.206	250750.4154	262574.214	3830912.457	4062253.185	4272661.306	8025396.111	3842467.353
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol	12425648.08	12369350.55	5657861.738	6108524.071	19555604.26	16982523.55	8298922.755	8968197.993	8493061.121	7644171.845	40663388.35	37482735.86	13799273.46	12025978.18	5572477.478	5247959.361	16756613.89	16411230.8	7840529.419	7340184.277	8252321.862	6130896.597	11836672.66	12118049.47	8105546.757	8237102.119	2358567.88	2175526.848	4579098.219	4883547.173	34210136.48	32551599.26	25512137.08	22600874.56	51727379.95	49849122.98	70477581.67	77755816.07	38685767.93	52591271.61	29384.98094	29120.53434	36236.98481	27970.23811	27915.14547	2485702.011	2756777.227	3169104.99	2839826.519	2599257.123
6-Pentyl-2H-pyran-2-one	29483486.4	30059472.01	57663587.81	52734683.6	53110264.33	47963874.98	46444031.93	41810827.71	33091355.66	20699062.87	24027293.72	20274375.71	47363741.87	51580226.15	32920143.07	38500175.39	26814455.84	12786937.76	16390084.69	15403223.82	62958777.35	57884417.29	25744102.05	23219871.77	48405188.03	41525061.37	73078420.85	72255849.95	39213324.88	33575555.49	29005792.25	23016819.96	23445920.33	19424569.38	75277864.47	65588111.28	11836912.6	12838949.67	26950112.06	23770718.69	8642878.023	12329518.09	6502535.685	10093948.89	9181353.141	33415684.1	36501655.38	39749084.83	32519508.24	33590797.17
pyroglutamine	6754581.725	9795929.662	8614730.688	11600640.63	2876209.503	2599565.782	5287228.212	5557528.316	68058374.09	8821808.679	57273719.69	57185810.44	10727207.08	7783697.45	9731427.296	21738777.82	6065375.616	5877123.339	5290657.756	8834629.297	4892583.283	6791652.934	5213335.86	4523959.355	28484901.45	17618361.69	2613331.327	2392555.449	51955894.23	16541715.57	9049782.316	11150305.02	10795542.63	7183968.661	8567236.921	7798354.874	9201852.146	7620964.229	7220251.068	7068957.468	1086875.577	440401.5046	1031069.527	1129992.438	1158647.846	13152162.09	12496943.16	12914123.66	14190333.48	14500532.05
fagaramide	820225.1973	838715.1901	978936.5481	823983.6506	829212.2732	950708.1578	963493.0522	564600.1748	2437303.017	1354083.162	326628.2417	409605.104	668871.8716	585041.7197	244573.5417	191501.0848	1088009.387	899605.336	198855.0426	757807.6526	1871778.409	1766727.82	736513.0297	559399.6681	701537.6262	548507.7126	195124.1504	189679.9249	718504.5207	745167.466	24145142.12	22645569.92	4106283.678	4473406.373	75645809.37	72854902.2	8884099.275	7831779.837	2220642.138	1844128.555	156401.8995	134832.9714	127238.8538	123292.4455	118466.1661	2146869.046	2408930.495	2528579.003	2047392.011	2011489.43
N-Methylmescaline	4903286.92	4260767.506	4906152.622	4547969.706	4884373.957	4221425.26	4182217.946	3831179.73	10669674.47	9656428.285	5274919.077	4768622.106	4020389.251	3562723.612	3851035.593	3338394.447	8961574.521	8299640.721	7508307.339	6853333.854	4488241.272	3813738.653	8761022.342	7370111.253	11012406.52	10265604.48	4174143.138	4030211.881	9234936.134	7312427.53	72950420.51	69956678.43	36014001.2	43300660.04	31760788.58	30928083.19	73326606.38	60816905.49	54398729.3	42658268.28	445414.5387	399840.1383	453576.8262	413333.2001	405073.7176	6327463.946	6300103.954	6538294.187	6325773.936	6580438.531
(4E)-1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one	17107230.35	13992141.7	21192650.47	19053511.81	8733303.969	7234296.855	10543201.69	8368630.499	9648324.208	9750634.9	8768139.44	7531601.338	13133964.27	11599988.7	10739228.86	9574154.332	11158614.39	11397113.63	9599649.684	8774607.041	17176029.82	13589993.25	11737345.28	10114827.06	19232304.34	18472306.44	6387175.938	7677865.877	20914823.45	16318607.9	74215094.5	67964859.77	23605239.19	21348183.99	55091832.59	48049106.44	18394602.88	16316914.45	40688908.17	36237130.59	6767040.928	7989926.022	7048915.62	7558957.844	7041261.82	10314196.54	10800511.26	12569699.1	11390321.24	11703875.15
PEG n10	8845818.248	7743413.742	8938409.17	9675113.003	5963532.273	5696428.904	8241904.465	6793979.211	8423510.494	7499947.708	5593278.078	5154484.874	5722870.937	4619014.994	7923339.638	6862020.595	8144293.386	7133818.565	8081870.675	7053942.735	7688758.657	8005475.913	8339114.153	6887448.762	8280915.497	8477749.614	5530101.621	5049525.017	21167580.22	17627740.67	66989783.93	68491937.16	26063141.75	26397634.02	69021491.04	72495813.36	30469680.98	30096704.79	47490994.39	46897162.04	3096533.841	2446985.561	2966992.581	2632689.942	2549348.618	8487350.535	8533064.592	8339875.45	7895430.986	8234977.193
Taurocholic acid	12868302.95	9243627.643	631422.032	353685.477	494115.1205	559514.6446	753914.5363	404361.521	10308064.38	8614542.948	802757.9254	788673.1841	293521.9272	428472.6531	349932.2079	412724.8534	3576938.897	2905719.342	3610275.27	2940381.233	929196.5687	529297.6667	25737687.53	20617590.63	13421157.95	12393562.48	1011173.9	1005372.624	421457.2464	436949.6674	10806202.56	9546120.784	1743435.995	1490733.291	9146726.894	8122848.933	80087897.03	71431074.68	57358805.39	51616039.33	270302.8145	248704.6903	328604.5077	219157.0024	296740.236	7589030.18	7732225.957	8419135.464	7818511.306	8040556.563
4,6-Dimethyl-2(1H)-pyrimidinone	13061109.88	12290545.31	24132997.62	22936268.34	11467218.42	9869813.052	3680134.387	4376011.266	19376270.92	15265188.86	11214207.08	8926741.974	3930694.636	4086915.459	18814772.74	16413384.22	11361180.1	10729193.62	14397828.94	12987446.41	6707087.76	4723397.122	13345607.67	11165783.94	21395798.66	19036402.77	12853809.02	12332987.43	26183010.62	20885830.91	49062888.65	48020230.39	56597277.11	54016033.1	14730860.01	13132027.56	35348175.73	33809585.24	74077039.58	67952404.45	1316110.887	1151252.812	1273476.776	1347000.861	1339969.567	8877322.401	8789385.354	9418890.845	9229300.71	9569340.859
Traumatin	44812663.11	40882799.63	43637820.26	41062385.81	37486446.39	32360825.96	36477375.99	33097138.44	31257738.44	29159818.35	25320784.43	23470499.99	24125562.48	22631697.76	21772187.98	20185921.44	23081657.18	18200543.7	22756582.04	20005866.8	40617872.97	35216244.26	35841826.33	29031168.48	40693487.09	40497015.76	72569424.39	71471950.8	30344938.3	25151876.31	21748089.42	20595831.7	21510442.14	21420540.73	21607557.89	20258808.87	22366904.38	19014166.65	16815310.65	16099118.43	25116915.96	27198885.77	27413867.43	27938528.47	26409274.32	34695162.35	33930197.92	35746859.8	36662104.62	36989829.59
PENICILLIC ACID	14432875.55	13894731.74	17582130.79	16555947.36	21885218.27	13295433.41	15875804.72	14644848.66	27937658.47	24716129.52	13121888.79	11831397.06	13911073.02	12697880.15	27246655.65	30960402.09	14117125.08	12883232.35	16930501	15876711.16	15069071.47	13796928.1	20248953.11	16885209.27	31233729.54	32468331.37	13826596.74	14492038.22	21795550.45	19145085.22	59712964.18	49441842.91	37423417.71	30599261.76	65370617.33	70766191.17	51547926.11	46299665.06	46140952.54	43819729.73	917179.5701	903248.1952	897969.93	925573.5664	906316.361	12438354.71	11219104.9	11869543.76	13959781.72	14393806.62
10-Undecenoic acid	17394231.24	15011069.04	8632874.604	7497785.724	10462939.94	10987703.85	77301959.99	65572831.44	17352618.42	14477179.26	3581737.719	3654845.95	60050237.01	53625057.73	3999858.395	4186198.361	7502174.004	6972985.334	7976299.121	8848169.397	36088896.54	27099413.68	27254179.16	22827607.16	9861844.288	8063875.794	14318830.56	16071051.87	7168370.528	5905737.281	12218021.68	10616847.28	3602091.219	3970429.506	32330546.34	26675258.45	47278574.2	40613837.39	12691390.13	10751588.48	5269244.688	3045192.169	4929901.628	3655021.821	4289063.655	15808592.33	15449403.46	17749792.65	17838267.78	17527210.58
Nordefrin	9556170.497	9036996.761	14639463.11	13566820.66	9845288.634	9718632.736	8632038.159	8976869.266	19638281.06	15555246.52	13753781.4	12880226.81	8942349.517	8512699.966	17415845.45	15043524.77	15214305.35	12906294.62	12086418.66	11717767.97	10336752.76	8834621.347	9576695.932	8667051.388	18813813.05	17317474.4	7456625.488	8393873.603	15589947.09	14317032.19	54621298.04	50127172.15	25614815.88	25844386.08	40635554.96	39461277.83	42948187.08	39374532.52	75025314.45	67678021.03	321555.5777	141255.5411	490227.6137	243958.5907	267299.7295	10395300.72	10683081.6	11983440.56	11466189.61	11293222.53
(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)	12346720.54	11470357.7	22624396.98	21356930.38	15898554.9	14140655.19	17159323.69	14164221.43	21823155.48	17877547.74	11183565.29	10575353.98	20180605.76	18333346.43	14177577.6	12274073.06	13855120.21	12035776.6	19312854.47	15916874.2	20343217.44	18050733.86	13235448.55	10147435.98	19315247.93	18215252.67	11307648.5	11332576.91	23095164.55	20158728.74	65121274	63645111.76	42122504.22	39403089.99	78149846.64	71906718.21	26064488.42	24661776.57	32507353.87	32123884.75	78862.37296	234731.521	256393.1533	28202.98267	242034.0798	11115502.13	10832954.31	10115175.12	9810539.485	10920844.32
pentabamate	38701865.1	39816719.14	27790108.29	21087777.41	3757038.233	4606066.825	28974123.83	37717520.46	25369298.79	25157273.31	37123053.8	61185012.5	25662292.37	25066779.88	30147872.41	18629125.59	15538531.31	15526992.16	24507351.55	21760096.75	55059122.19	37917630.98	71313389.19	85652352.36	58843061.02	52953636.29	25414310.8	24611614.44	17953020.68	14235416.79	48329301	63772428.76	58681146.37	21973995	35270704.05	34187002.96	54328584.09	36725155.84	37720994.81	40734341.14	164296.7969	334375.6963	172549.0097	371286.9294	196772.9712	34036396.06	32168613.37	24221115.49	20866337.47	15419049.41
Cyclohexanecarboxylic acid	17316446.27	16727545.46	33510385.78	34137533.87	9796774.223	8366000.571	11587043.38	11493841.14	26970550.14	23677047.11	13541321.15	13123577.14	10998413.17	8963891.89	19840051.5	18343689.37	17978627.15	16862359.32	22283567.76	19374812.21	15383435.08	14360713.66	14042707.36	12781522.77	27621645.06	30302427.52	14843869.12	13173809.17	32710099.26	26821060.67	70722730.46	63391301.15	30676439.47	30855733.04	35350129.91	37048975.8	49780153.33	43609483.82	61956831.45	56506493.88	1505610.974	1277766.72	1413536.356	1428277.659	1436623.023	17168608.01	17418586.47	18091885.4	18343023.04	17550687.73
1-(Diisobutylamino)-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-propanyl benzoate	3839196.745	4249992.086	10818005.76	10685265.02	16836253.31	15504709.34	15831440.01	13150487.99	23390774.28	18271875.58	6102247.973	5728839.32	7300196.607	6206901.954	7339183.692	6522387.927	10410271.04	8128750.04	8356532.1	7545850.806	10499575.5	9647559.14	5606799.321	4136165.905	24272901.63	22537669.28	9381381.496	8387762.33	624565.2655	337831.8397	23255971.44	25791432.94	35662395.27	37163843.65	77866427.51	77020109.22	11101061.79	9853893.728	53358868.31	45364072.35	44884.92641	88456.12944	98451.67342	40471.88744	42182.25254	6043798.58	5772740.81	6810145.795	6658196.967	7086587.883
N-(4-Methoxybenzyl)-3-{[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]methyl}-3-oxetanamine	7197866.143	6730362.496	14397763.98	14500916.65	15610976.22	13864164.53	45639428.63	43653120.6	26372999.55	19733849.5	8359149.984	7140056.214	20601447.36	17543571.88	18616227.74	14833898.58	10237318.99	9478471.994	12164404.47	10519719.42	28178568.34	25714882.36	21356407.66	17663180.31	48106176.69	47698917.63	14436460.3	14449183.94	3759353.918	2927708.171	45046354.69	45003205.42	46468687.84	43808104.08	58876761.32	75876400.13	5645314.489	5296258.29	56010710.52	52043291.48	38029.47855	33610.39471	47739.12436	33964.28698	36502.37862	9491122.96	9600566.432	9700051.827	9531351.48	9478211.527
1-Isopropyl-4,8-dimethyl-9-oxospiro[4.5]dec-7-en-2-yl acetate	4331881.018	4373659.962	2354047.824	2394123.436	5040257.371	4181239.322	2108610.66	1988201.604	1905085.578	1929941.616	5961676.758	5745493.026	2475700.317	2621533.793	2150685.535	1796412.562	8175817.314	7759879.119	1583873.949	2421256.81	1986036.019	1467991.891	4136695.383	4515596.573	1925545.266	2326305.336	3503546.869	3347609.561	7835202.928	7217627.66	69178106.57	65469354.76	13187553.6	9795729.665	5050382.734	4673329.647	3468526.961	3266658.274	1506314.679	1563211.014	157490.5805	132955.7762	94156.68009	162469.2169	169053.513	4301172.989	4324798.422	4505627.295	4805357.47	4398963.316
D-lysopine	32100429.43	31368091.37	23903183.56	23230968.8	20493524.95	17830264.3	35028910.24	31385817.68	37864053.32	31776877.9	38791241.77	34786081.53	34273543.37	30903135.9	11457514.81	9679820.811	31522208.52	28026697.62	25377017.36	21568822.18	36977488.05	32693318.96	15436495.2	11388047.86	67197610.87	67404020.57	13583386.56	13270528.62	15208956.37	12955329.89	37701665.97	36333138.63	23557918.78	22185509.57	48668037.36	47079012.79	43088793.89	39853176.72	59323333.1	58235325.75	375825.1708	202415.6526	393345.3617	319695.5168	279718.4259	13363558.67	12707397.46	13219215.87	14247560.98	14377187.55
Streptamine	7211927.467	7065481.12	13545612.93	13650310.42	5554961.666	5083159.479	10099475.29	9977198.051	15787363.87	13202368.29	5803647.915	5549728.138	8042998.629	6589629.224	11723290.94	10052114.89	9021250.796	8254968.522	11969238.42	10316853.49	11213400.94	10394511.65	7776206.2	7021241.942	13460249.55	14173779.14	4712003.596	4615854.532	14667612.23	13433031.98	56333785.2	53467955.01	13882029.14	11297401.13	12364831.7	15698448.66	33556062.15	33148060.63	67580584.16	46090972.05	423210.5399	408702.9557	662439.9324	706775.6478	530906.9578	7359344.424	7704119.154	7653423.06	7509632.613	6950806.336
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid	14343919.98	12268988.82	5056080.169	4889877.906	45973647.12	35347146.17	19121814.44	13528682.41	8951300.639	9073886.603	21149200.43	18889577.45	27799905.64	22827875.67	739463.7317	798682.3304	69074520.19	53362297.15	5076602.221	4206460.911	10299785.52	8896358.447	4449451.79	3431013.57	31177949.7	27713109.97	4973052.575	5366416.629	1431075.349	1089088.675	4041223.447	3305082.34	681559.6347	478190.7646	6421256.677	6094333.722	911191.6817	319541.5847	5011870.565	4479167.164	411800.895	315637.0872	455600.0204	402090.8011	608939.3022	5400559.818	5370064.855	5637215.023	5645478.386	5641489.504
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid	1112723.568	1026531.448	2679980.339	1770546.439	1116829.438	957734.1447	1032056.53	991901.1059	1321937.903	1103064.79	1226189.207	1149489.166	1078343.022	998732.4461	1293773.332	1301886.898	1515182.665	920345.9754	1338782.891	1126057.773	1484036.2	1175726.156	1876747.535	1457433.481	3701264.456	2656159.985	1856226.402	1315641.526	2960502.289	1927100.183	67851955.88	62890187.87	3724838.561	3685538.253	10921731.66	10003268.41	4260937.193	3694647.988	6645030.159	6189106.817	345872.8408	363815.0755	247063.0678	250478.5218	350693.4288	2135298.179	2081537.566	1992276.575	1823363.633	2137816.441
Tazanolast	25225146.13	22720940.21	38171229.24	36958167.22	26485468.97	24884913.34	30754478.58	30203135.46	40948922.41	31667900.97	19492055.9	17162824.72	31875047.58	28886882.26	28606519.99	24803449.2	19693904.3	18752976.58	30739547.1	26682701.1	38800340.88	34766557.38	33378454.19	27823000.59	47745083.83	45831649.58	21940740.6	21576516.85	35368109.31	28987411.2	49814061.69	56066884.97	60839135.38	56300173.22	63759778.44	52734207.85	52829690.87	53202517.95	42503575.26	72463087.22	38690.09765	36422.03793	44671.59909	35635.97558	37414.35641	19930703.3	19609033.26	19525431.29	19224018.05	20186462.92
(4E)-2-Amino-3-oxo-4-decenoic acid	6258791.224	5923852.792	7005563.344	6372410.458	3812939.065	5408883.966	7572777.813	6954304.265	20932535.05	18561623.17	6700062.552	6452851.41	6507397.491	5798853.434	8348303.04	7396301.703	10397323.53	10174259.78	9111474.568	8157643.886	9553800.36	7640004.091	9143030.345	7897096.597	21479046.45	20908575.81	5046384.434	4751771.758	11809886	10062759.33	62994096.59	60806600.13	33695476.66	30470867.49	59411854.05	57452972.97	74504438.19	67755222.22	74988824.74	70240987.77	34521.70299	39432.89565	84437.20475	73248.79088	66912.07006	9166482.521	9123173.237	9169027.477	8614212.513	9293647.963
Capryloylglycine	10916704.46	9747566.759	19984985.71	17045322.03	50858484.37	35326640.55	22383401.41	1666650.305	1811239.861	1862779.18	19818264.51	16886686.62	32661269.53	28659304.31	17957349.99	17579302.97	11797560.52	10072614.27	1263005.453	708383.3902	24697539.79	19305984.31	14292935.9	10311858.69	2154049.795	1956829.854	19643863.3	17531961.13	17671931.38	13938609.15	4571662.494	5185441.698	5771162.047	5505505.304	71029726.93	70499947.49	3934599.226	3313479.578	3741775.387	7487648.69	85771.64444	48399.38061	37092.51865	111725.4626	86885.59841	1012815.451	8588756.478	1442558.773	1095981.606	8588756.478
DL-Phenylalanine	9262956.874	8758234.597	14303319.85	13250336.42	9573725.406	9464622.649	8340486.944	8700978.846	19340366.31	15540406.16	13159991.12	12061427.14	8555699.711	8258137.967	17118094.69	14756786.52	14993543.79	11276464.65	11850975.47	11477340.69	9953472.856	8477760.602	8924651.022	8285965.477	18279259.42	16803288.52	7204509.392	8147494.266	15137574.39	14077175.2	51861833.53	48713091.94	24791400.07	25538962	39840738.68	38827238.65	41777065.78	37797685.66	73641795.22	65762526.98	288190.1837	186225.7198	459252.959	59530.85478	265343.3423	10095397.08	10354229.3	11691139.87	11033246.04	11052911.42
2'-Deoxycytosine	27558986.69	1553619.127	21443767.34	15230940.08	29249545.66	12774245.2	5054454.179	9277300.764	68914479.81	3572770.952	7998912.8	13883253.97	18799112.06	8135003.508	21901998.43	7624903.285	16023968.01	14801933.36	17151283.22	17475265.74	25772887.56	28361665.41	66121256.92	24246597.66	23409585.26	25025804.12	15931497.43	4668459.919	36721349.19	5060846.465	19047702.15	20492190.17	18673930.25	17195347.91	16484768.48	5552541.812	6183520.548	1356227.668	13847964.69	1645574.142	15158764.04	17602042.88	11363015.78	18219485.25	1520220.863	24470355.65	14083548.81	2037857.484	6165663.761	2037857.484
6-Acetamido-2-oxohexanoic acid	12066649.78	9375335.258	14825695.3	15019331.16	15410303.75	12984062.64	12543217.07	13869058.03	15468298.75	14801225.18	13293784.29	9456889.309	14137390.56	13503451.27	17440153.04	14734690.48	13453473.06	13981791.17	10165801.67	11228819.57	18826745.65	14954549.58	13557272.87	13092391.38	16707991.45	15997218.87	12345856.85	12652518.96	19919261.49	17001191.62	56021318.05	59986766.32	50066130.34	48149579.66	67653356.85	57965621.94	44714033.47	42077486.11	30643391.38	29242680.35	442321.6918	178149.4634	877146.8494	410927.6216	647518.9043	11756964.5	12751345.52	14563549.22	11180300.27	12588433.38
1-(2-Furyl)ethanethiol	22794567.63	20160431.84	33392057.17	35967743.84	46196569.09	43565812.66	21859590.31	20504143.45	30247276.06	25534620.96	25555089.96	20063066.9	26690987.58	24053299.81	23961615.86	21145011.5	25157866.8	25055346.42	26552279.86	23500774.1	25451981.4	21743115.32	23462789.14	17633915.78	32045900.02	31133551.8	22175861.63	22106264.88	35680802.77	30667405.63	68588854.56	67835544.31	59960577.67	52282293.52	63085823.76	57132343.23	58272528.41	51818443.27	48217945.9	44128766.1	848726.7259	101161.5696	811129.4016	101247.6365	104859.6165	17903791.69	17788473.29	18904442.35	19360357.33	18975488.01
ß,ß-Dimethyl-?-methylene-?-butyrolactone	13446957.09	13136819.18	24356083.12	22542710.23	14433043.74	13611510.91	16481290.77	15345586.38	26938765.2	25670432.63	22965016.61	21302899.8	16460320.85	15927748.54	16409918.04	15391126.25	16582602.43	16926797.5	22196568.44	21749395.23	19980261.95	18479466.81	14139177.32	12394449.66	28690984.95	27193198.82	11780874.02	11375756.53	25477618.3	21493341.36	55067394.11	48683881.06	66883374.69	61880555.24	48607104.14	46110218.4	54796073.43	50933097.86	72710016.2	70331444.12	1010271.631	980863.4228	1105297.987	217483.9227	1098984.238	15159632.79	15219570.76	17606168.47	16378248.46	17313833.42
lentiginosine	1540381.774	942200.9241	1028830.802	1318027.703	2279507.622	2071093.02	1463347.064	1487839.701	1712994.151	651698.2342	783204.9872	677011.5721	806849.2366	913954.7709	709258.8245	774727.5099	1105424.345	690153.2207	1696802.667	737142.6401	2753161.686	3539528.819	7840345.346	7878752.697	2075503.653	2227091.463	1807925.874	1814257.504	3468200.109	4226829.007	62194489.27	69939483.48	7523573.314	9183029.223	31424196.23	30337187.74	59847839.67	57029647.49	19742556.3	20776552.11	38858.59267	156063.4712	238730.9885	129567.2588	148524.905	6660579.584	6626626.765	6574863.531	6754927.168	6645074.283
3-Methoxy-4-hydroxyhippuric acid	21456360.2	17497256.78	35611856.67	32004585.84	19112238.41	14833369.42	20302209.66	16210692.8	26456243.64	21209171.03	25394501.29	23381652.98	22445529.15	15106502.44	32429709.48	26478494.19	27408043.36	27889668.82	21390536.53	19706161.82	14538439.71	18938145.02	18298211.89	16844454.33	19123398.78	25747169.59	15468571.55	13415937.76	31142722.24	26081511.72	65959477.65	66928731.22	45600184.33	43258658.64	41935786.09	51228852.65	70100898.55	68814051.02	53009497.27	53502352.41	62466.0399	135130.2378	97562.28084	98420.48049	60980.6786	12527066.27	11250847.12	12523754.1	12142925.93	15038282.8
RI2735000	21272357.72	8925264.977	19507112	17979682.65	69588327.91	55482538.27	40932990.03	42468981.72	10013344.62	19600183.34	56736924.25	48501555.84	34020769.74	28603288.88	7906008.727	7179173.08	64220115.38	59973852.3	22707660.46	20572513.84	31604128.67	24773967.5	9263202.69	7231688.839	46884569.64	42835056.44	17029235.09	17785262.67	8220564.188	6894764.794	7662054.133	7199400.173	8547252.6	7790069.747	8090155.301	8543594.097	8739136.078	8559362.765	32107232.13	29454140.06	10007442.17	9924304.79	9304564.862	10162998.68	9738704.474	8505326.943	8263138.184	8743679.33	8868019.148	9155577.725
2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid	21819844.26	17356418.39	42788488.97	12012925.37	10633858.52	31810264.53	13880849.3	22848185.54	30624524.81	32353398.8	38700807.32	31177308.2	26780634.47	27759288.05	51942876.27	44131083.67	24828815.54	19757745.52	33631766.55	12733667.46	43810731.07	38523871.89	29903684.54	17066916.06	70906059.41	73384098.58	17450782.39	15122223.5	16173246.74	17366698.23	43260362.72	57547936.05	45292891.3	54718192.19	47254294.73	55535966.92	11631512.49	14147162.53	14645185.59	13738753.53	1874399.486	3061719.75	1086039.539	3348394.529	2798432.997	10516403.68	13698627.4	19015428.63	12843140.34	13700551.54
Lunarine	12124805.66	11226709.26	13748531.24	13580033.16	4591238.814	5957174.108	9674446.508	8782960.843	16959282.47	13870121.11	6773271.87	6133968.82	8346399.691	7396554.055	14383186.81	12987698.82	7434813.706	6526163.564	12476635.68	11185878.81	12090831.43	9354323.025	10377559.63	8049859.4	21478386.07	20930426.95	6914357.795	6373703.545	5161353.598	4359589.925	23459363.2	22175224.66	9085720.436	7388622.01	21707047.31	22079075.88	28221780.45	25184945.84	72088365.3	65146897.71	259293.2637	410402.2512	252237.2141	362142.0499	319901.84	5712658.166	5652800.541	6249389.923	5930702.063	6326759.789
Guanine	9846160.572	9588257.046	20038987.15	19730258.78	1976632.723	1898941.617	17085139.36	14991712.45	27868485.35	19190420.21	13297399.47	8774950.522	17855243.28	14895938.94	11701809.68	9475224.777	9036887.903	8646265.867	20513646.59	16818319.1	19818845.94	15977547.46	14907871.37	9967233.267	36158634	31692150.26	4766285.181	4060901.852	19060631.91	414220.0224	57989957.03	58538564.33	56090976.16	45154425.05	54790971.12	56331155.68	60378700.57	56991570.31	69146171.25	1219140.407	178139.4826	223302.1365	121303.0296	105584.7876	106162.9068	42718947.75	43789296.68	47708189.88	45538427.22	45563001.48
DIACETIN MONOPROPANOATE	7239384.458	8458021.824	4109787.294	4476098.58	10296347.02	9286116.188	3409732.562	2542020.315	4418093.594	3617479.129	9931793.725	8247335.984	3350226.15	3303888.644	4372580.437	2992457.927	10411683.93	10195970.12	3168482.829	2932061.137	6913927.905	3804992.669	11586603.43	9658274.246	6069210.978	5884244.655	11215517.57	10600287.16	4577485.081	4264509.754	18526694.68	18702966.37	65689980.5	65464307.54	15083776.12	9396827.152	37397043.45	32935768.49	11713863.04	12536609.4	105002.4246	274156.2336	214057.9076	259786.394	120776.435	6355062.707	6732091.599	5840320.217	4881187.357	4512577.366
(2R,3R,4S,5S,6R)-2-[(3Z)-hex-3-en-1-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol	19404484.92	12717109.13	42887510.38	38530669.11	51955774.66	48330757.62	36522399.54	33771824.06	8301000.603	8781595.498	16342418.55	14126697.91	47075694.83	40294971.86	40109990.89	35506464.13	11726536.16	12902390.78	10655911.84	9786175.22	43259362.55	36788711.7	15620293.76	12129212.4	22896758	24158158.31	46544498.03	46153781.62	27723164.91	19666217.01	11876766.07	12848831.07	39065393.12	30323626.58	69779636.71	71510384.8	12360844.55	9978267.056	34572127.89	23537261.65	1810637.787	1743283.88	518027.4715	824456.3264	1112422.402	12231168.03	12246325.13	13487599.41	16128000.88	13172434.79
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one	7978738.417	6635026.934	2407853.604	2021872.372	27830725.54	19855089.86	978397.0538	934120.3264	12049571.1	9994533.896	1614794.177	1399535.126	388669.8576	376406.7587	577551.0746	502863.3687	1621871.224	1383143.158	1368759.391	1308165.266	882257.6397	804436.0004	59938599.95	46127891.58	11248828.61	10391718.8	6830598.034	6916470.517	3079236.604	2397171.008	2228313.899	1539341.479	229920.0531	220737.1116	1015948.407	674165.447	13579870.56	10071136.44	7583141.126	5566734.798	125291.4244	116813.629	154512.9807	120815.1661	121010.1498	9684821.103	9482521.999	10068069.06	9318259.622	10394623.68
4-Indolecarbaldehyde	33915381.96	31123512.19	29500864.04	28587441.68	26921539.77	22546974.63	39282545.08	37641899.82	41573060.87	36312900.57	22313374.57	20475991.32	32970498.42	30375566.04	34498627.99	28639832.4	25132474.64	24522141.14	35004868.83	32197640.53	36128171.46	23274882.49	36804831.05	32324962.39	49736808.57	35728592.31	23817135.71	23138859.09	16455707.8	13386581.93	31067460.64	31278264.74	20359524.23	28896296.01	63059880.68	58647424.28	39387262.99	25300410.65	71335954.2	71511061.13	532932.7676	82332.27733	110614.585	66919.18916	99864.8947	22133011.61	21668360.96	21907783.08	22249899.8	22792501.81
Triethyl citrate	5608031.167	5561759.368	4017695.878	4314569.466	12618448.22	11313155.77	4118981.917	4332917.044	3712922.873	4253035.316	8661231.888	8235212.87	5093152.485	4821889.646	3000809.017	2796605.499	19211948.61	17773550.72	3616716.685	3467868.618	5197725.06	4351597.542	8113231.676	6908555.403	4654923.091	4746663.022	12159860.07	11472728.84	5128734.234	4277711.795	12798098.29	12088729.14	63787941.34	67821477.89	13976089.16	16789639.01	53765665.76	46456198.51	15454105.96	14758511.82	1710436.595	1936181.27	1742963.44	1880469.796	1735993.16	5788142.62	5691180.613	5446832.244	5600264.267	5641969.149
a-Aspartylphenylalanine	10269485.78	10033113.22	19530291.8	19207128.38	12672957	10186845.54	14672047.25	14540060.91	19966231.57	17222652.26	13976135.76	13647798.8	16016518.2	13895019.08	16926194.96	15368793.28	14800488.72	13382428.87	15432676.78	13783789.22	17047170.19	14916277.1	12857596.45	10864680.48	18386688.81	17582244.49	10296089.59	10172907.71	20870292.4	17908913.09	65656067.34	59223015.31	45691171.04	43762271.01	63188251.86	59260820.72	59094797.44	54423942.05	63885017.93	62658101.04	31233.03679	27866.32318	38454.95684	30085.29512	29952.89099	12013742	11730371.86	12091114.12	11646823.01	12632026.49
Ethyl methylphenylglycidate	29298144.94	28640494.47	8804451.5	16263871.66	36296194.97	30793219.17	25126032.54	25995541.12	35114110.74	37988589.64	33642556.18	22766906.83	16434906.16	14889986.33	31310728.82	33000748.73	29497154.74	26648324.88	32284750.39	30125605.58	17350918.39	12054535.7	30569993.06	23222428.96	23728008.67	24173550.06	27833813.98	23691076.65	7904437.839	14368788.72	28475845.72	33450174.4	35965825.43	28995461.14	53215540.67	41533871.65	54700097.48	61576991.25	73082694.94	61808533.98	196539.4084	640878.4154	649802.4413	659239.4149	722442.5953	14663101.1	15234696.44	17795089.43	16544176.99	16287726.92
3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	13432799.29	12721671.93	18044945.69	17048635.98	13635545.48	11803308.87	12602781.5	11203352.75	20651450.24	13677825.86	14270700.59	10557830.12	16073985.77	12816802.44	14323562.52	11705975.16	17672949.17	15993390.35	13582271.59	12327398.11	17682310.14	14684593.03	15183531.16	11741340.07	15772461.28	18193663.63	11204098.7	10699688.32	21907769.06	21009014.25	53618881.8	51741387.64	41001990.03	39157138.68	68209726.44	65168195.36	58549379.11	51711035.18	41239553.39	44370495.72	395150.5378	324494.0196	563398.4307	406521.3415	70173.34596	12301420.09	12147114.93	12845173.04	12457708.63	13109515.97
2781	6025843.227	6748142.374	17742776.04	15785292.72	9880458.151	12317345.91	9588526.938	8472279.211	7276442.58	6637157.579	7494895.612	9445813.785	11033216.99	10012679.41	11639311.57	8717837.352	6195033.295	6542877.566	7192224.327	7206425.291	11865646.98	10308792.5	7305913.257	6637720.093	13292791.71	14379183.31	6036444.703	5320496.382	9161856.18	8115114.149	20855640.26	19193409.72	27830976.69	24770580.14	65036326.73	66455717.76	16728661.04	15794282.39	25096602.56	24025714.03	1101320.924	1410285.275	968545.9429	1423215.79	1197481.68	3757463.793	3612099.128	3554711.675	4295697.931	3843075.725
S-3-oxodecanoyl cysteamine	7982471.222	6266358.379	14534000.96	9107308.577	5341056.044	4633770.894	8036360.497	6476535.337	13095208.37	11137208.06	6359433.843	5558165.014	7312741.881	6076621.342	12673923.47	14792712.01	8720621.759	8978492.342	6376433.2	5819117.591	10212772.04	6578647.289	9086498.335	6435839.874	12579793.55	12285612.37	5813334.368	5865242.803	11146754.83	9208819.992	50835880.83	36399110.8	23607469.12	31499869.65	64555009.28	61090950.01	68793670.41	57174655.46	46455835.96	45099493.26	128771.8056	77585.36277	110686.6059	81237.62296	163948.5021	6143342.409	5960189.314	6171966.029	6384106.223	6505592.211
1-Methylguanine	10568029.98	9897251.519	21346104.22	20191601.56	6743008.461	5828743.086	13031450.38	13243525.24	26044514.28	18582051.86	12259242.48	9516792.355	15007924.28	12981558.65	17403822.68	15115751.76	7530526.249	7455533.201	18376106.04	14333235.84	15645611.52	13761635.76	14119483.61	12260798.61	23577654.43	22252181.97	6633922.331	6806727.949	20043437.96	18615494.19	61380419.29	58880985.62	47066656.86	42608465.7	66952149.81	64320229.92	56517841.75	50844971.84	69000350.45	67069738.09	45288.30348	33540.87917	40091.90147	31813.69337	34158.49698	11343349.47	11377443.58	11639261.57	11670132.96	11543920.76
5-Hydroxy-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione	15658683	16845833.71	26074312.25	26274063.47	26399215.79	16571228.12	17370350.97	17035695.7	21438600.99	24064309.73	18689119.2	17324334.91	23806361.39	20728872.56	22819756.37	22079996.9	21282904.77	22453287.06	25314376.7	23653133.41	19520825.18	17831439.75	16781390.19	15901053.69	24931406.87	25478618.99	15620560.31	17251426.5	21965769.45	24781572.33	56165388.38	51195706.25	54881893.64	49555535.66	40273003.88	34546419.28	62604462.71	66744697.73	50150690.71	49366642.59	460959.3095	422442.3395	630442.0401	99652.35035	426369.2088	17696041.96	18309064.61	20752883.22	17644741.54	19497596.48
Sedanolide	32522501.86	30131367.35	25940659.46	23739581.24	60388505.62	52147193.88	33833227.71	32267332.39	33228727.4	30326673.57	52843741.36	46400865.68	29774261.54	25860933.96	13232241.03	12647807.51	43458736.58	39842237.2	23638782.02	20416565.64	32108942.72	28482999.22	26072006.13	21410666.51	50163042.23	47466748.28	29186661.26	28076864.03	16541649.03	17121788.25	23099065.68	20440222.02	13684297.22	12772272.87	35237857.42	35861488.12	32475625.75	24680330.67	69443599.86	60037585.56	4153340.985	3568386.886	3724470.2	3687581.507	4111301.035	16289377.19	16073723.64	16913561.55	16300472.12	17280484.82
AC4620000	845473.9551	891385.3079	819661.1624	979256.7341	67671302.14	68292478.96	710778.6331	605796.4413	1658420.559	639509.3731	490090.8624	280434.9587	1121727.303	449207.7238	463116.0783	396974.0706	12099435.18	8831569.322	693094.4051	492648.3178	417038.1305	293745.3326	448647.318	275649.6896	1014804.975	956179.0807	17302236.07	16478580.47	1482162.31	992901.7126	1556680.604	1391821.941	1011017.207	978667.4876	2279066.649	2215702.658	1649948.091	1472528.293	1779606.787	2743906.973	211818.5742	139790.2894	412745.5774	182699.614	185866.6926	1553730.539	1397910.126	1654985.483	1496302.437	1860153.603
(R)-Salsolinol	14413081.94	14342221.32	25205719.32	22892953.47	18830387.17	16260684.37	16122658.43	14611553.94	20499890.7	18226251.46	18550912.84	16187324.69	19228626.22	16937468.48	17905492.68	16084561.63	18175585.12	16143029.59	17566719.55	15258769.52	18476880.21	16098351.42	15491115.75	12744059.25	23496838.2	23498742	12741988.04	13403658.93	24629856.55	21852285.43	64502539.2	62661355.35	41418972.55	39509719.81	66911361.42	65127815.09	49599998.65	42244725.24	50187169	45715032.33	135758.7203	51054.94072	136015.6164	141132.9076	53423.06966	36016003.37	36563137.22	37078225.53	36633814.81	35953912.73
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid	8440230.693	7326044.474	9325801.339	8769770.747	9712415.905	8563990.046	9111781.932	9078537.977	14169352.93	12923996.61	14943475.94	20392469.07	9498205.244	8712593.912	7663156.481	7434870.928	12095729.04	12492451.97	8648976.802	8224691.606	10608860.19	10633539.86	12904298.47	11353642.94	13617258.69	12955385.17	8406074.737	9462471.315	8421219.072	7546585.206	53552602.14	47136507.87	38449303.71	35126770.39	47432619.95	46714922.56	68587321.96	61298835.79	49247949.58	47551964.31	74749.04425	60596.22032	92108.6014	71897.86718	62667.97408	10138468.8	10431096.52	10105445.62	9146936.853	9626243.647
SECONAL	14798808.52	14691885.88	26769677.98	24299210.95	16092716.66	15618742.1	17072763.76	16370314.94	20796734.45	19068424.12	23821308.13	21761598.14	26209322.1	22991779.52	15401218.7	13634729.45	22342395.23	17104572	18715535.38	18428839.97	24753845.66	20557108.01	13995848.36	13187307.31	27391161.96	26130754.72	11712812.98	10958274.58	20587981.36	17938301.25	63671540.68	55192035.75	43723217.74	41113131.54	67274041.44	66283389.85	42286563.85	36616887.43	47705171.71	45360347.1	40908.06763	41863.53901	44600.57763	40748.95761	40058.54521	12049789.3	12004943.89	12265517.77	11945001.75	12345232.06
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione	14050052.56	14020194.47	24864346.57	22572783.5	18588157.04	15961247.86	15926487.98	14419254.18	20319339.54	18110592.38	18159243.17	15889194.4	18895889.99	16601025.35	17675371.74	15821727.85	17780443.08	15842284.4	17359849.92	15047096.62	18056010.69	15685476.07	15212286.84	12435808.09	22999082.56	23011521.98	12564416.31	13192036.89	24340025.02	21612511.06	64050097.38	62223218.23	41178026.6	39287437.25	66960993.28	64980745.27	49769244.91	42360207.23	50167513.3	45815309.16	27120.82459	222877.1021	247696.574	89967.41237	209519.4659	12332590.67	12390300.25	12608899.75	12559122.42	12469925.1
N-Glycolylneuraminic acid	13735482.66	13483150.11	15642194.52	14780291.14	10054902.72	11739613.91	13810280.89	10281701.96	21557206.18	16242830.62	14824462.45	12357620.95	14034867.58	13059278.28	15382579.19	12392736.92	14010492.25	18659836.13	11784251.4	13786462.23	18444960.93	16445964.32	16361880.16	14664868.69	15405982.46	15835303.03	7636018.717	7863359.614	21031683.44	11901198.6	59587652.04	57359870.52	51051550.3	48593650.7	48029182.28	46747182.66	68293736.21	61790630.44	45481822.7	44057398.97	30241.44832	28065.57231	37144.44848	27681.5906	28835.35612	11471463.73	12388856.72	13423334.86	13224829.96	11466367.97
Enicoflavine	10796328.98	10861310.36	11782660.03	11525730.4	19468773.33	10887141.55	13106884.56	12148325.83	25146189.68	21863425.72	10836451.47	9525078.081	10608963.03	9613479.604	17323542.09	22865107.2	10843274.73	10571290.95	14247900.71	11376648.97	12142410.17	11143975.86	16755840.01	14012708.98	23087478.72	24609378.93	11860361.97	12575122.67	13630349.2	12149691.19	49265671.23	34358851.4	27975357.48	25131498.9	51653001.4	65682880.11	43183185.25	40687300.65	40795423.33	38858283.66	30922.04263	38657.60668	59108.5091	43807.82427	51782.98704	9518480.763	9107935.154	9586924.751	10366762.96	10379094.54
2-Acetamido-4-O-[2-(carboxyamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose	13137687.59	11730190.6	20585366.82	20910663.15	16148144.63	13783847.03	14949736.1	13369836.2	21789326.18	18754200.52	15062666.64	15166812.67	17653629.32	14347217.15	19970783.32	16985256.38	16118597.03	14294313.24	16670855.32	13866668.15	18730279.23	16702893.82	15573869.07	12798872.61	21685076.22	22104836.02	12945144.34	12231151.31	20264016.92	16529614.3	47908741.67	49303536.71	58959242.48	55939828.12	38299186.36	37843637.15	69397792.2	66920891.2	47170190.34	43897442.32	41953.08238	26388.96692	36430.30549	27334.38075	40547.46275	12283112.45	12357333.87	12724093.88	12659528.18	12514057.62
N-[(5-Hydroxy-1H-indol-3-yl)acetyl]glycine	3473059.526	3778636.554	7396928.488	7610969.517	5746395.018	5590065.16	6303066.532	6163297.52	5356354.917	4747293.413	22745798.33	20917513.47	13201683.88	12222204.5	9132653.625	8474803.955	16731644.56	14972957.71	10492765.63	9751729.215	6926909.878	5430115.973	4631873.822	4080201.02	6554369.653	6525963.01	3552642.434	2947278.735	12983801.17	11475887.24	64437366.45	64148637.71	56018437.66	54239763.68	46773651.84	46604409.53	39271127.21	37207843.06	52888654.57	58104932.72	231041.543	220487.6733	41027.17393	35215.42522	206670.5205	10420402.61	10027868.05	10516225.2	9635024.307	11301189.79
Alvameline	22525250.42	19504458.08	4603098.675	4480474.558	28662878.01	25016178.76	17655167	16624678.99	31322677.42	23423355.52	8014959.188	6572494.494	24485111.16	20756281.88	7080030.873	5760622.059	16952450.73	16220642.95	30775542.06	26484145.33	18479306.01	15665668.34	24596622.25	19172168.84	24154501.93	22073545.02	14532802.65	14986533.98	5607724.306	4310391.776	6319248.397	5142802.069	20110662.13	18193246.06	55303038.96	51334330.25	25466064.88	23731328.07	3592180.8	62754477.86	36220.3065	55345.95632	41525.2731	50034.97099	36828.46213	7617937.233	7584920.69	8131806.126	8012889.847	8219280.855
D-gamma-Glutamyl-S-[(4S,5R,6E,8E,10Z,13Z,16Z)-1-carboxy-4-hydroxy-6,8,10,13,16-nonadecapentaen-5-yl]-L-cysteinylglycine	6296909.847	6234194.624	12452127.35	13394066.92	5206458.852	5091281.621	7169870.34	7538567.277	11142022.34	9803138.708	5160771.478	5197565.027	8126810.931	7266409.772	9203321.582	8118734.101	6512716.102	6561721.886	7802868.99	6354232.461	9802514.533	9049600.348	6220167.27	5741512.391	8849318.354	11033820.47	4753574.072	4507909.569	15203341.3	13182686.83	61732283.47	15473812.05	16021043.21	18947257.73	15939514.08	10260883.26	22521304.23	22804449.49	11127026.97	10709755.13	82030.30481	71851.43905	103436.2653	73232.80827	77667.58517	7258794.972	6880176.316	6748930.619	7216089.57	7483230.979
butoctamide	57134202.46	54279599.66	48609565.71	40853907.39	56996367.61	51586282.03	58614996.16	52301110.41	59612447.41	53050498.93	1596523.925	1391749.558	1938121.824	2059211.312	2616127.781	1737161.114	1732335.652	1998786.765	2294678.63	1889214.625	55854044.38	46856360.08	58655499.06	48716451.2	47752994.48	46555852.49	52107668.71	51086691.35	59598892.88	48235022.32	556855.674	1201723.759	1841911.683	1012276.457	451810.347	594665.4447	1176676.618	1065784.103	626524.5794	361428.5453	824322.0397	715822.0248	766415.9243	793339.3027	786238.8202	12520862.18	12231500.52	11488292.12	11139324.57	12276592.86
4-Coumaric acid	50327116.73	51180495.33	45968141.57	45458789.5	37931476.35	36066386.67	53698646.11	53340733.47	51749734.23	49837378.29	47603972.64	45329681	50859119.07	49853158.21	31334285.77	29344438.18	40458370.77	41476254.29	63733745.77	62859188.42	57642533.91	52455691.96	54166356.02	48885244.28	60329103.56	58050565.98	35292254.7	33667038.41	42280808.44	38835585.79	36306065.26	33495175.09	37400953.03	35833372.72	46580875.81	41867442.3	32845609.36	30712500.21	59832096.21	58526273.96	83469.78099	65021.17861	77294.98667	80539.61137	57713.97376	26464089.07	26832249.82	29872986.21	29142890.91	28708045.03
3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid	18589853.4	15807620.56	23127356.13	20932023.31	15516622.32	13768012.77	22578728.73	21496702.31	25903140.63	21068363.99	15118601.77	14097307.6	24226874.87	22269462.24	21139681.33	19477938.16	21241988.22	18975944.71	23138484.14	20900433.9	21297281.6	19275228.45	19157498.08	16390595.42	21321078.84	21407146.29	12662612.9	12567266.22	23410897.01	20748561.61	59075323.14	53191268.15	53076359.93	49562894.26	1403733.814	644683.7287	3518054.119	71254093.94	741535.5063	883733.3026	33169.9477	28575.13082	44322.79406	28290.06048	30372.04851	13285476.45	13626033.72	13895476.37	13652121.32	13173891.84
8-Amino-7-oxononanoic acid	936943.7371	1020705.511	5639059.971	5899931.036	1506130.24	1222231.33	1271811.227	1898889.915	1682631.331	2179822.06	1207372.649	1107814.274	8597989.37	8613213.864	1207544.257	1154829.248	1870192.722	1700769.924	1273651.939	1449404.315	9143462.621	8089564.791	987530.7158	975627.1571	10026987.11	8178420.59	1512331.368	1700041.593	9841731.919	9520215.705	61597682.21	59249430.82	39657136.71	36480420.73	45296638.02	46019415.56	1909116.865	4335800.244	5016566.575	3906226.914	454590.7094	366654.9353	446129.057	360787.7426	426655.9708	2871445.452	3377071.942	2868818.917	2848359.849	1945253.417
Cortisone	621555.3355	522628.1565	5748586.144	5305134.497	1118971.731	923368.4468	730120.7094	849018.6444	674780.2548	601182.6737	4298958.878	3634868.134	1068007.051	687302.1176	4054738.702	3423333.596	3430874.318	2902362.222	452634.2513	444732.7432	882924.8162	672533.3271	700310.5476	671302.1582	967263.9921	1054377.389	718829.6379	693735.2358	9109729.321	6717750.882	60334611.08	50362509.4	28044854.62	26310649.54	2463362.75	2133819.08	4400554.519	4588147.128	2864645.244	3161274.504	43306.84442	46554.12808	52659.29487	81483.02621	88385.70636	4589820.942	4546219.55	4818861.677	4398003.433	4888328.485
DL-TYROSINE	14082103.57	13658988.51	3443209.267	3112982.916	15823550.93	14463147.33	13939196.98	16957975.73	26418811.35	22934638.33	13680852.64	11949560.92	4309531.985	3565616.343	16916979.57	15035342.28	13983072.52	13089534.16	22695941.94	18877994.79	4580251.846	5839373.687	15802235.2	12117014.15	6777797.425	6118539.348	11243151.63	12331801.89	6918833.855	2748462.038	12435675.78	12985149.92	52566690.39	49585258.92	14177054.06	13898716.9	49146125.59	47191825.21	66770041.01	61976440.32	67454.98146	103502.4001	94992.03241	118402.5279	111258.8167	8133581.102	8147073.798	8651863.255	8241469.192	8581333.734
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione	835009.8807	729538.9117	1669626.594	1805883.395	3117641.277	2648911.454	950298.9786	594190.9922	1365507.943	1139386.494	21013082.34	19842346.68	926878.1019	931775.694	1346571.296	1347061.854	18448635.26	17213680.45	1564472.933	1395094.616	764273.9211	839437.1487	1245846.979	859867.16	418230.4063	576141.3408	906706.1042	977282.8443	5306248.358	4620025.027	62548791.16	59111499.3	33727935	30817536.87	4768337.768	4698784.605	17766585.14	15425746.92	10789928.2	10294138.16	117997.6581	163399.9803	241367.1342	147307.8224	123467.5128	4320329.178	4099160.85	4452323.004	4600290.215	4894452.436
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one	35016839.61	32264550.74	38635527.78	36446312.25	22692357.2	21626889.25	34212768.3	31452281.72	37344029.36	33934428.09	29116618.09	26064202.95	29764001.61	27532435.76	33809613.68	28709225.61	54472076.48	51321156.85	28016132.78	26476458.85	42776880.33	38171588.76	39200727.41	35679362.6	32369457.57	32853513.48	27820558	26066328.61	57144934.85	50428442.35	38792086.57	36473918.89	26595067.51	27006355.38	32045875.57	32940894.81	28957870.59	25861233.92	29579424.68	28238976.53	9482214.894	8758171.03	8815613.293	9332306.638	8649375.025	60474863.89	60435556.07	60034064.26	60677395.85	60117961.43
Ethosuximide	8913264.855	9666680.706	9826023.059	9386170.255	12726736.18	12289199.53	14457590.52	12293847.5	13875851.2	15574347.64	16683977.8	10228209.81	9076628.656	10430026.8	10093347.71	9442343.931	9756233.203	10564222.03	11412738.95	11729667.79	14038300.52	12946115.12	16500209.42	12861752.68	19981570.55	18777588.23	7179466.586	7665794.751	8504633.945	7887406.003	39161376.98	41604809.29	28682824.09	27067586.84	36808605.47	38583200.47	48342481.96	50893310.37	50572789.63	57693040.5	450768.6383	132961.0795	551139.2416	439894.639	116272.0533	9260457.157	9437085.249	9664923.947	9829624.123	9366249.689
Supinine	1552547.378	1527324.785	4545461.079	4271322.838	2643695.272	2624595.558	1506408.027	1384238.261	3252026.319	2668590.787	8284932.655	8771491.029	1454633.066	1336046.906	4935928.11	5214638.752	10024739.53	9663557.946	2963571.366	2712212.716	1190052.312	1069355.207	2296818.823	1925587.307	1802316.871	1689180.979	2034389.075	2025618.571	10358454.73	8796086.499	60778103.11	61015597.78	37104427.9	34583479.69	10670735.94	10153823.65	16044087.42	14505469.86	15325057.48	12617830.48	44083.76276	53924.75114	47610.87504	44697.74804	43560.76741	4521373.268	4394226.047	3984502.824	4069314.808	4262780.363
(3Z,5Z)-6-(3,4-Dihydroxyphenyl)-4-hydroxy-3,5-hexadien-2-one	20586322.81	19191767.69	27153227.88	32106968.93	23197222.78	20001626.76	25186738.24	25914893.76	30656649.19	29053870.47	18509098.44	17300784	17348949.26	11240566.62	4748467.971	3388158.086	18897033.71	20830726.46	19942618.69	18687057.85	29757211.99	22278447.06	27521720.28	20017731.44	27166011.85	26909780.58	16447539.36	16625960.61	25269686.79	27540658.44	40540418.76	13394959.78	63043555.02	4217310.989	13891727.5	13572413.23	61483055.83	1222946.382	49952240.73	14045979.63	210327.9927	120616.6673	172735.1283	123512.7539	228031.5803	12614302.1	12364920.06	12357973.51	12853315.6	12814416.06
(2E,4Z)-2,4-Decadienal	5708013.274	4761543.274	13296089.5	12205071.94	8728695.546	7136524.836	6183566.751	5421588.2	12640843.6	11607646.02	8629711.555	7286327.464	7850928.299	6488131.876	10953795.26	9359245.039	7003021.592	8284293.386	7068520.89	6729775.758	8861967.89	6776719.187	7115151.199	6068560.338	11980926.7	12115917	6251982.77	6473951.221	15285729.96	13967185.3	60640104.5	56065492.56	48105356.79	44212956.85	53833256.96	50642552.6	34123115.45	30765692.27	37555718.28	32310368.4	450669.3522	533321.2371	574984.5963	653194.7043	580732.2631	5922603.486	6001924.67	6133131.24	5956604.718	5970662.137
Monomethyl adipate	34666096.71	31656126.05	33258958.32	30963344.08	19905713.67	18279468.23	16223058.9	15059419.07	15422177.37	12030302.74	36263584.62	29239820.05	30292681.6	26052480.01	38523050.14	27557112.14	31563259.05	30766730.93	20204705.34	19590129.51	27987813.75	23350855.96	15254803.59	13311684.02	15430223.81	15807327.38	10704805.47	10156601.06	39406274.36	35005197.75	53646858.46	53311141.25	42410389.4	42258128.1	58405243.29	57942921.98	48407256.99	48141507.34	62267949.46	59462837.09	119503.9811	503628.3176	129180.9029	117903.9864	603226.4883	13810077.06	13771250.49	13998671.48	14616101	14057139.65
(2E)-decenoic acid	4425447.044	3822638.55	14313218.49	13962114.95	10538663.98	8772418.669	3361479.037	2993560.954	9109268.12	8600254.382	11665237.58	9366105.202	9410056.55	7484217.987	4565236.318	3744215.178	8549865.82	9497238.774	6077163.85	5605164	9544322.734	7351687.781	5641230.465	4839427.464	14265121.66	14257342.92	7618022.412	7435163.901	19107072.32	16371411.8	62579484.41	57282500.14	50479034.11	46709387.11	41223776.05	37965186.52	23050931.05	20089175.61	20475872.09	17197240.15	311506.3291	626896.036	325654.6954	637752.3511	690627.436	5453987.913	5117300.055	5030499.09	5280604.5	5709475.351
(+/-)-Metanephrine	34382841.35	32708414.57	13894620.76	13096739.64	16420401.51	14303411.72	33479173.83	29843768.6	39820282.23	31929847.15	8159337.302	7163660.239	26947331.44	23414376.7	20203362.32	18326144.74	28774536.86	27619731.67	39404854.84	34473540.01	23239403.27	20438162.88	25467556.49	21515335.91	33684407.72	31476262.22	12254369.45	11887198.19	19935065.99	16255350.24	53275965.06	51488292.34	34310913.49	30322255.25	62672314.02	62240147.24	45433707.3	33216979.89	45936945.07	44021536.59	72899.25039	70202.84683	89361.81643	99041.5577	86164.74388	13302364.97	13107703.98	13387039.9	12687721.84	13782449.12
Tyrosinamide	8776396.487	7739753.948	8696154.459	7859745.065	16397201.89	11768492.62	10912968.05	9731696.921	23044165.8	19448350.79	8783746.647	8500926.318	9047306.377	8595934.715	7785915.045	7537149.89	8304551.801	7815330.036	19436299.92	15059755.22	12527727.68	9854738.286	11708726.54	8550749.057	23394054.06	21607262.83	10194087.89	10798497.25	13041194.84	11030588.66	26063621.63	23359196.09	35929552.17	35237580.17	36303014.7	37446999.79	32018988.63	30373941.69	62467377.15	47300004.37	35468.37978	29222.59888	32176.21984	26658.87648	30373.54586	7419865.244	7694282.468	8974585.386	7928339.734	8366219.757
Isoproturon	804642.2881	668385.168	886717.6711	968945.0262	7287448.892	5877569.734	362122.2238	331304.6595	504145.3585	348411.83	4409638.975	3876561.471	559697.4929	428809.717	737144.2479	498240.7779	566976.8406	504140.5133	390860.8089	323232.3596	985768.9709	511171.7119	632946.4021	786939.0766	560381.6593	540274.7035	10753328.89	10487587.98	742105.1822	609470.5827	1648010.047	813915.2135	5678900.76	5146333.849	11790825.75	11932221.54	8952606.737	6133790.833	48443476.98	42894679.27	51228.40175	93413.59828	59139.36137	91899.9473	66372.06486	1117936.132	1135510.293	996900.1569	1178347.253	927666.3629
thr-pro	15213440.74	18170738.88	13130269.11	13066910.56	8508904.201	8283749.941	38700955.49	20549915.72	28834234.74	44889333	8920340.157	12513414.37	23357087.95	30400343.67	16378818.64	15817365.05	16931859.53	18735267.44	36195467.63	22757199.98	31076855.04	33427364.62	49012470.95	22860116.8	32487713.75	57910288.11	11830741.38	15284053.27	12976646.3	13234296.6	26977870.14	24390584.75	20319793.54	22530971.36	27488112.68	20687790.45	28483461.61	31633142.91	52084123.06	44848858.86	119745.8719	101471.5717	64535.97218	54256.01131	165297.0404	19652286.38	19330391.01	18841716.03	18376843.52	19560952.63
Oxalosuccinic acid	22983255.69	31283569.94	34492278	36370595.57	21788875.23	34438546.63	49155542.42	48732853.49	55244441.48	63023746.99	37616696.47	33016281.91	28289761.86	22054614.34	25926087.3	24472827.8	28689910.34	27979317.12	23503312.59	28190021.45	42917883.96	44357275.7	41685425.48	30991414.73	45184659.43	44694559.12	21471085.45	21343165.08	37525344.62	58382218	9892992.388	13160658.7	11985733.43	13000749.96	5137043.836	4725048.435	10868635.5	18530674.02	6278966.773	7364004.924	96649.02741	91379.60715	107897.6153	90166.86639	94212.46621	13900739.85	13560164.59	13256724.36	13195096.39	13978250.75
2-Acetylcyclohexanone	16123584.75	6417107.695	8546382.943	7743097.135	8350458.603	6987764.755	6386261.854	7426100.992	18816602.71	17787161.25	9775515.468	9510671.051	5436893.638	3988274.524	20818796.66	14450169.9	11885007.6	9144434.702	17166361.27	8103811.302	6063202.09	5346356.103	9432492.676	7970155.553	16073153.17	10791094.32	8294616.7	7274328.127	10421084.86	7740015.266	31888058.2	26082999.92	23836738.68	26863835.31	37435282.67	35607056.36	46040062.9	42462062.14	62897294.02	59550714.63	2289278.571	1588891.892	4566277.245	2129138.334	4667753.198	5314909.018	5253849.07	7881873.534	7658532.347	7700924.627
5-Pentyl-2(5H)-furanone	12575866.66	9000992.966	9915463.467	8046937.658	14828188.42	3685365.836	7305034.737	6737118.041	11562208.18	10274723.72	18198659.15	15421611.64	6867122.481	17151002.87	10781093.81	8054285.92	12451945.72	10857840.71	9119141.585	8114259.812	11693924.4	11420040.96	12199955.98	10977362.01	13747050.56	12888099.3	8142910.927	9463837.529	12146658.16	9339523.579	35610092.33	35380471.96	30119974.55	30233078.56	54566394.49	41408333.22	20947014.22	17735576.55	20892704.92	20147035.78	2981474.027	1071175.549	2443540.108	3398573.048	2803134.229	11363808.15	10185790.39	9200902.413	11279811.79	11576144.1
cis-acetylacrylic acid	33934465.24	27817594.24	9747827.348	728311.5359	37609926.07	35505185.7	33365826.26	25831961.82	4848205.236	23474485.43	18540693.14	12600846.18	44167003.11	43496817.86	60977734.46	19417136.03	27057245.41	25190986.25	30701551.29	25334919.77	25741222.76	40453787.09	11900808.45	6047547.771	57729118.22	10346529.39	32741460.41	26080041.59	42306067.51	27071031.96	23237933.92	4589724.058	27696990.19	23379210.51	34544524.2	31684011.65	12101649.59	13222619.16	5562933.359	5335293.332	10309348.11	6913278.22	169368.8079	8960345.669	10222755.37	24460841.38	23284690.95	23522948.03	32139693.89	26952295.42
NP-013663	22192511.13	20154324.69	14029082.75	12624987.49	54327333.86	46604536.11	27490141.94	24361032.99	21350670.72	20543360.17	51667780.35	44602578.63	26119564.87	23877750.99	9350019.166	7718632.396	42765699.83	37842332.37	18872978.82	16222038.6	21489357.67	18361650.31	14153557.18	11761198.1	42008443.79	43194286.05	21343068.34	21323248.23	4544351.477	3953533.185	11177164.01	10091920.39	5647226.361	5775726.619	33133888.02	30652712.41	25387218.6	21927338.36	64622136.71	59161445.9	244653.7039	181590.3669	203532.6588	259900.7244	238666.7837	10936530.02	10979805.6	11402676.96	10982698.22	11275428.13
Broussonin C	23244131.56	19588415.51	14170409.12	13140107.09	20934693.33	18678742.11	31838996.76	27909003.49	17447277.68	14753347.65	33642908.35	29716102.6	30639773.79	28702659.73	2576908.131	2092545.194	59295439.38	51019678.74	14481992.8	12496487.78	21669965.75	17326487.66	8355767.57	7350426.314	55553872.27	52710721.6	3036312.609	2803634.701	2226123.535	1821997.003	8037929.716	8024556.85	628025.174	536679.845	6709786.663	6738802.394	1165247.193	1222477.503	10868612.51	10160705.85	68114.69313	67697.36921	52150.74921	67781.75298	61231.98643	6359747.528	6408171.87	6559569.546	6204138.02	6462738.724
Gly-Leu	43656078.12	39353488.63	9013307.31	8608292.655	1440412.008	1303842.886	28996811.71	27616780.52	17287532.28	13353232.68	32943522.03	27089077.89	17928829.45	14787614.96	10942587.94	8678966.237	16144087.79	15774349.13	27953830.27	25138651.15	31190083.87	24858186	36909892.15	30948404.89	22599158.98	24531497.33	9593089.324	9969558.694	15747381.24	12136170.76	57629047.83	42118069.22	10902272.48	11127887.21	35719720.24	28585615.15	19458080.38	15272199.58	39954651.97	36641974.23	56301.85503	50033.72961	73726.97536	49949.00844	73103.50426	16044146.19	15600742.12	15954089.99	16123262.31	16776602
Vinylbital	11630430.03	12465998.93	9533493.039	12559248.68	7681867.263	7428740.195	11286460.14	11803605.54	7078950.66	9782907.168	14366803.56	13318201.6	8581821.029	9819235.644	15243973.13	16006062.93	15347426.02	15194645.97	6690408.452	5383387.926	14229852.92	15372606.84	10822091.53	11832660.17	10464414.34	10574928.88	5057191.982	10110617.92	15015229.56	15423868.87	26352977.22	22838706.39	22483584.42	17884371.96	66149839.31	43744246.05	34776543.42	30213617.21	42275953.03	34985595.91	69056.27139	58700.00347	133412.8666	89585.35687	62378.13371	15371732.7	15306152.51	14325516.5	14048345	14856071.29
N-Hydroxy-8-(methylsulfanyl)octanethioamide	3841895.463	3287544.172	1449757.101	2429116.073	6117238.953	6017428.904	1139241.579	1307089.935	3395845.678	1903112.501	3579356.593	3420272.72	1145385.891	1568501.048	1311309.885	953281.513	5877223.03	5043605.071	1602641.836	1835782.912	1110006.047	1877160.552	5273733.338	4518944.892	4085697.67	3129138.423	5664376.602	4779095.535	2372552.136	2437945.691	14365117.17	14415231.48	56785346	54073276.6	7192495.936	7706099.949	44415147.27	40204817.66	8128421.87	8661114.901	35567.22194	35279.42897	38141.70606	32589.74722	41278.88906	2184458.339	2200021.63	2238504.776	2185632.976	2210467.582
Osthol	2241402.629	2063749.289	105839.7239	95602.38767	3009009.483	2802401.974	1491855.029	165850.2581	72071.10747	83209.87511	3843089.501	2887324.444	1315527.457	1196491.982	121741.3777	3200083.874	8765464.688	7502941.825	333169.7284	98255.16531	1474772.713	1251064.751	2524907.125	2250710.24	4513836.801	4427216.148	2403655.999	105485.3379	2907975.923	2324904.309	55309425.89	56667420.52	16982919.03	15172636.26	509657.0233	80394.49464	197921.3817	276202.1121	86089.86526	247937.5022	51571.83193	55809.38181	57583.29422	52740.85638	51853.25002	3911123.837	3857145.141	4078551.245	3981311.533	4152082.257
5-Hydroxytryptophol	7086007.71	5877460.24	24153271.13	21710143.76	7377886.645	6311308.994	10513084.09	9385289.133	12463225.82	10599021.4	6219753.988	5743976.335	19116542.69	16800014.1	9544186.317	8635716.925	6778702.532	6619739.209	9048051.765	8208045.377	20278444.25	21368602.65	6972175.39	6112582.075	18071367.43	19275132.69	5722902.265	6032938.675	25702730.27	21504911.98	48368351.4	45556481.4	16852404.19	15656306.82	59968644.45	61078384	21295041.99	18944011.64	23080111.69	24103429.95	99038.83532	74345.56275	74546.29145	53949.58566	120940.3742	8651632.367	8532236.687	8652053.488	8273298.05	8902834.325
N~2~-(Carboxymethyl)arginine	7083933.253	7250891.542	21331881.85	22266695.86	7245978.702	6725093.602	7578612.888	6746052.496	15911780.26	13363667.86	9498649.365	9191946.494	6494634.385	5902889.943	24326864.54	25024299.64	8671156.132	8388129.642	9600716.157	8818447.832	7563382.163	5025957.317	7959404.509	5570825.518	11884732.63	11570189.35	4823559.422	3822929.14	18956735.08	16136894.4	56264925.51	55323743.07	21726486.52	20381966.77	34517909.38	30003146.94	41500855.54	43030870.86	48448557.67	46804396.24	61731.12146	52290.69907	70656.23752	52880.1911	55049.47474	5547862.582	4828228.547	5687829.845	6702610.439	6903185.427
(2E)-2-(2-Furylmethylene)butanal	12320570.53	11165069.57	18883641	19037496.94	9475326.09	9272787.99	11046134.27	10496351.8	26008484.25	18540494.93	14437982.94	10917672.19	13706892.19	10757816.81	14260957.56	12751593.69	14212951.55	13357993.61	17150767.32	14587699.11	14210171.71	10225179.5	15082506.18	12765146.27	26520743.73	22556013.11	9228700.451	6598861.666	17586325.55	15223449.32	46645726.41	44358555.16	30333007.3	20043685.9	55505835.77	56320800.61	44561783.69	40845972.65	50602441.25	46664814.21	417943.6315	554049.0927	818205.0852	121439.8538	680324.7353	10257460.04	10023262.28	9560746.988	9897645.046	10006272.27
N-(indol-3-ylacetyl)glutamine	5369881.884	4928148.335	10435497.73	9796388.674	19030771.83	16489032.88	9971961.996	9074487.377	10815913.32	9629795.567	19714325.75	18413844.16	12360103.38	10460406.82	7222459.113	6663820.201	20527761.27	20243916.08	10468691.34	9568833.278	12508326.85	10667439.52	5902468.463	4943654.796	10797085.5	10699214.92	6064745.686	5898738.223	11777365.48	9542083.966	56481883	56796384.86	45995458.76	42398822.41	48568734.76	49638605.25	35755574.26	32938099.71	45872827.05	46783358.54	26678.14507	85443.02873	93438.52931	96483.04082	26263.47903	8851992.884	8806937.91	8865337.16	8328846.613	8972441.717
Methyl bisnorbiotinyl ketone	20026536.32	19586169.44	26485241.68	24814907.63	18494253.05	16160536.15	28458465.47	26438216.8	25888353.96	23913147.92	11979683.56	10925411.33	17644141.02	16229665.43	17292092.05	16125274.47	15908677.61	15070730.62	24997616.06	25133051.54	25788785.88	22022322.92	22003127.79	18760980.6	26182585.82	27300965.06	11411061.56	11751710.16	26054892.42	23243050.24	35711504.29	35024558.76	22946119.37	20728919.78	52013834.79	50606123.89	27583873.69	27385112.2	58555236.19	53848519.63	27385.23956	27310.24257	42903.12398	26529.83419	25836.13546	11711005.83	11570022.76	12824529.38	13056052.49	13004857.51
7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid	11944353.02	10547669.83	4183329.723	3954564.701	34218779.93	27913846.98	16043840.14	10754219.66	7814637.627	7925369.292	16842020.81	14982810.63	22036920.63	18707082.97	334547.215	359945.6422	55396636.71	43973941.02	4331471.421	3455778.402	8306151.039	7219736.512	3682783.03	2734601.763	25566651.6	23270978.75	3520269	3697574.596	797966.4825	669519.5782	3116516.586	3227015.888	302977.9354	219026.0101	5424029.094	5082326.018	229830.9127	252936.1131	4299936.665	3723496.689	205279.032	134038.7892	87291.25035	228263.6738	377594.9292	4374286.674	4310628.139	4666730.493	4550601.287	4723548.563
Indoxyl-ß-D-glucuronide	12231416.59	11161122.25	19952661.82	21197702.7	17662290.85	16918808.55	18958097.32	17688601.16	26516888.07	24307119.73	15019788.99	14517736.53	20033713.7	18079755.36	11554765.05	10008358.81	9886765.848	9469062.567	18813271.84	16857325.37	24570696.58	21314149.91	10934972.98	9325065.116	28111755.43	27863289.76	17059938.29	17248628.26	38931439.31	34297523.4	36023281.07	34701541.01	32932003.28	35293366.39	55546191.17	58562707.54	20320373.21	23681721.75	23282016.91	21078858.49	83669.84432	79989.35811	105803.463	83293.43252	83211.96274	13532000.64	13592394.47	13253895.45	13506230.61	13160937.66
N-(2-Methoxybenzoyl)glycine	9431300.425	6681005.255	13256757.8	13134084.22	12361481.51	12052758.92	11882095.92	8470356.912	12342555.32	11006379.02	16194222.28	14632051.72	44302636.69	11005646.36	6632898.346	6528246.192	15080542.86	14116634.64	7566847.605	8363913.325	16328189.05	15034153.84	9042750.74	9013109.76	15386651.01	13994227.71	9446546.622	8007296.746	14838295.15	11669855	55916443.83	50673983.05	35797945.45	39113760.22	51724362.29	51832664.02	36623999.21	37853081.65	28206208.34	28755122.57	50650.35111	56690.21124	70679.74248	52811.21588	55711.01793	8922816.674	8296952.117	9317631.107	9837073.669	10633898.21
Methoxamine	1754345.143	1516440.834	2075361.555	2019356.674	2844920.682	4525051.919	2054776.574	1715431.815	4088566.832	3846310.115	6176100.321	3345849.571	1857641.785	1441450.615	1089982.482	1035845.786	9814442.297	9864776.374	2428943.065	2363178.061	3200559.305	2708755.289	4417182.141	3896369.501	4084343.286	3309155.494	4719617.434	3260719.44	4314149.113	4834055.028	52261344.53	49282484.07	38409526.29	38148993.26	25476456.98	24580320.74	48667125.88	41301594.74	18296185.33	23968731	569339.0469	394481.0982	389308.3092	391104.964	353050.3454	4184434.163	4251187.459	3835840.652	3990869.009	3820177.227
2,3,4,9-Tetrahydro-1H-ß-carboline-3-carboxylic acid	9912674.445	6007661.679	21259848.79	19452786.72	18427800.77	16364948.52	16039710.33	14713435.61	21754039.47	19322689.8	13848523.63	13279548.48	20121640.44	14778992.91	11444260.85	10334409.76	11917582.37	10477311.69	14107213.22	9744537.086	20574817.53	13543645.59	5715601.062	8440877.547	24045365.34	22409122.17	14434354.54	14770965.56	19785506.18	16798417.17	26699717.13	33762896.75	32219267.46	57381369.43	39958037.58	50601044.27	25964976.08	26440120.09	38176014.48	33646744.43	65921.70663	25744.18423	83435.33508	45839.45924	72150.4459	10916678.89	10801082.41	9498711.001	8900520.35	10137667.91
NP-019360	11347334.8	11486439.13	29900858.59	29241345.24	12707175.69	12624668.37	16598019.79	12325984.94	24617506.56	20888145.95	14943804.76	11814097.39	10842404.75	9713027.772	32302086.12	31432121.88	13747550.86	13210870.7	13732604.95	13132474.28	15146344.08	13726613.83	14252673.48	11428325.41	22809925.44	22089466.8	12319998.78	12222022.37	42969995.5	33323938.99	52951298.47	53432219.09	23330900.56	22116877.35	53498415.81	47713046.82	32246218.47	29090384.41	24722253.43	23814105.41	880645.2023	197326.2227	1967422.951	1491659.113	1080363.129	11968755.16	11868481.16	11571088.16	11347741.23	11861896.73
SOLERONE	4188402.153	3967521.996	2005266.791	1922101.507	9580571.794	8848981.38	2207359.958	2143362.261	2993712.769	2831436.494	5133407.961	4947860.686	1876221.404	2274643.231	3198478.591	3018288.69	10083833.04	9331355.323	2722226.753	3133723.715	2824680.675	2321387.852	10557405.27	9628779.04	3796156.528	3762292.086	12679096.06	15018390.63	3102955.051	2981171.356	12129740.07	10614121.1	56120771.25	52068453.01	5694054.273	4093797.879	39060360.56	34778740.9	8194081.551	3035824.368	68292.8152	970473.658	2123582.754	1337877.788	545426.3783	4710577.333	5316600.946	6629440.955	6189681.134	5267168.429
3-hydroxy-L-glutamic acid	32279459.03	24719401.49	17092684.48	16487781.87	27498555.77	25441342.82	21111368.33	20762364.23	25456402.72	28098103	24497256.03	23677193.07	17996800.07	20415338.01	21523166.99	19677955.56	31488448.11	28982270.09	16319169.28	17043553.88	20376008.03	20138753.62	26111108.91	23710879.24	20332499.92	23448944.11	27169333.43	24367901.98	22689561.09	16258949.26	49713514.5	56803476.03	39666454.56	32668316.21	16435855.45	20124791.17	37935057.83	40977165.5	22563233.71	22882300.79	2573219.944	100658.2542	1804032.201	91673.01005	2467830.329	11634523.66	11971304.51	13563046.33	10717264.87	12936529.24
3-Oxooctanoic acid	15869406.45	4498711.288	13717978.77	11335689.56	5771422.524	3807560.429	3898288.422	3823844.535	13572011.47	10938728.83	12381375.28	13040332.64	5513782.073	4463752.013	15140775.34	12571437.96	9095815.736	8610593.413	19664691.39	8224726.927	7720232.801	5246986.524	5238980.594	3990739.717	12891658.29	10712006.64	4495974.465	4554621.815	20451570.85	18319720.96	53886782.74	51337284.84	42056809.62	38575378.59	35139673.4	27231308.36	47826848.65	33329437.5	53034574.49	49150426.04	3769253.549	2846804.448	3176241.243	3384387.016	3510387.751	4648962.087	4526577.816	4399865.786	4717484.963	4647388.285
Mansonone C	5050159.193	4830162.282	15211673.27	13612509.53	7342515.967	6824766.676	10090995.56	9511037.913	7272529.914	6284789.502	6519343.051	5854020.362	21245176.54	17805245.3	6380654.529	6071953.049	2974846.591	3170704.277	9145284.322	8898241.598	21328735.76	19999102.05	3068409.413	2823144.896	14450348.98	14502221.15	5237244.662	4996799.503	24496724.18	20618204.34	23484442.45	22400189.48	15181270.45	14125049.48	57769638.17	52658584.82	6062375.849	6447288.849	5900317.138	4511206.469	91474.6764	105657.1702	116081.1618	95082.01161	89131.47884	6036189.579	6013843.265	6551689.064	6606165.338	6487457.653
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside	6731186.933	6997758.101	6009803.921	5446638.92	6500719.267	6039683.979	3656484.318	3010150.482	3634758.367	3650759.537	4110427.38	4334015.18	5151898.139	3904517.806	2028053.653	2293352.938	9794089.846	5665976.818	2576881.892	2826780.121	4161485.149	3916383.951	6967908.046	5405229.547	2710000.126	3087365.89	7093511.004	6158988.209	14395779.27	16879581.8	52407522.14	51743491.48	5987488.131	6455203.093	11771904.38	12575845.06	16361393.51	10112211.51	4035491.485	4467762.63	353040.305	286229.2007	426701.5701	373466.2888	531686.437	3754805.515	3552432.294	3732380.331	3632975.031	4106728.272
L-allysine	7339377.063	5122845.93	11193786.97	8518943.867	9164934.456	5417085.324	8814929.946	5004432.164	7501380.611	4405689.578	5996546.06	4067007.187	8968068.963	5610475.673	7385146.268	4935318.173	10461336.89	5216176.858	4783867.779	3907557.353	10222695.51	5758864.294	7730542.157	5284755.063	9436513.31	8277956.252	7730856.785	8789328.597	13072402.63	7110420.938	51817923.95	33674112.65	32121868.48	24157202.64	47731841.14	36599158.41	40307844.45	25529151.08	28758094.41	15459422.74	1182695.595	893656.1432	1727298.465	1448437.342	1458004.532	16051171.13	15486642.71	16208860.61	17356074.16	16949926.91
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one	4076801.051	3756815.783	8571279.917	7531138.632	5192390.943	4381422.189	2946622.372	2880312.064	4858242.439	4488276.24	6722038.974	6799789.448	3204536.722	2794127.041	5197607.828	5244933.092	8655805.705	8545022.897	4533498.192	3625460.786	3580039.91	3335055.381	4609766.998	3047847.429	5577704.153	5329695.997	4829683.163	5841920.927	9113054.058	8404171.034	30234666.72	31311361.02	55587063.68	48680095.81	22543195.1	18072808.25	26366474.23	23186283.6	11748963.94	11716145.53	191370.5397	239897.1516	374564.7359	185684.2082	341861.3731	5668056.8	5238606.106	4552964.991	5420837.261	5459135.383
4-Sulfanyldihydro-3(2H)-furanone	13993281.32	13175328.25	2822013.647	2506642.326	16569379.41	15642815.14	20362761.37	18144573.89	10791734.74	18274992.33	15378185.2	14170778.48	20413317.88	18474308.08	772749.4733	21414176.36	681944.5177	15425712.63	19011189.67	18886565.21	14666356.06	19239471.51	848419.8448	812128.575	13536681.15	1139240.223	11503366.96	520153.6233	2151471.319	21503869.82	35600930.37	35564677.2	25744466.77	22791062.33	49026945.3	50760098.88	24112683.25	23231281.08	28936108	49715194.45	219695.4496	255320.2823	224430.1438	238239.68	224408.0411	8149775.353	521564.6146	580512.4722	7092343.484	8351819.244
Daidzein	2884689.995	2479565.544	8944538.653	8585849.97	2634879.627	1889662.329	2941770.591	2511219.188	3937805.819	3320398.967	1271871.017	1222194.878	5039581.783	4632559.472	4450559.86	3954738.188	4506806.068	4327048.584	2797660.353	2476073.008	3967507.1	3246642.046	3180675.01	2843803.343	8453323.92	7996788.978	1461710.019	1527965.364	8404566.499	7092343.29	52983603.88	49724859.8	12587198.65	11915522.16	31507442.32	29901547.76	5194976.403	4733225.592	16545725.11	14980963.17	32550.30439	37745.39229	40615.4602	34238.60612	32850.33935	3502337.165	3477210.882	3556462.863	3416949.76	3605568.861
Valaciclovir	7806282.564	6198933.515	11112743.51	9523535.038	6480657.822	5687998.69	9199627.83	5130011.759	10254665.65	7803231.521	6487946.024	4572921.48	7533169.105	5269025.906	10957568.24	6097677.443	10511712.6	6188048.757	7298093.361	4398234.373	9963002.31	6261978.421	9583775.342	6552911.976	10181345.34	9016608.098	8163560.322	9240291.563	11914046.4	7205125.948	53596435.24	42340932.66	39422040.39	31950314.45	35108824.33	32137466.63	51336023.88	37190780.34	39047894.45	25376726.05	335251.629	284590.6932	369854.4581	332543.5678	348674.8387	18240567.93	18559372.04	18396294.51	18604361.34	17760934.94
RLK	5346627.542	5220661.526	870843.6136	735586.4133	6726190.377	5927132.761	5431875.811	4744415.26	819207.6447	1018982.945	5374022.952	5604963.599	2149494.945	2164256.003	953864.058	1204983.36	1986398.859	2648261.702	676161.2913	1058161.832	5050045.58	4973757.139	3860881.069	3393522.039	1901225.076	768740.1372	9721949.087	10137897	747363.0137	629041.4832	6508402.407	7031970.563	53705837.28	53243389.45	11722841.73	12638473.84	1495066.764	3089142.741	1584032.654	7640521.042	85110.29546	41348.26701	43015.85479	40395.17556	71761.61202	3992416.572	3616398.991	3314882.631	3530758.017	4061767.739
dopamine	2387844.585	7326737.715	4100301.264	6551001.946	5790135.007	6733658.631	3380790.876	1950186.595	9828092.588	11729112.13	436552.3158	690543.4342	3380771.167	3023608.615	2768132.724	2336159.981	4924861.271	5803194.46	3391626.223	3103021.721	3260438.389	8278358.722	11897534.12	10693834.6	3261046.881	2778712.638	6928962.368	8086547.018	13202943.91	12873600.35	2940132.547	21327935.69	48578375.77	45572138.6	2299109.482	954676.8348	48216657.85	28458513.74	6255861.218	9719113.866	179997.4423	103778.4425	216377.5518	174171.2607	156821.9073	5051169.557	6132046.638	7245465.156	5850443.178	5230494.113
DL-Ala-DL-Phe	15943215.25	14343553.23	10325039.19	9740739.182	7104878.778	6517297.114	50626252.22	55414626.02	19638565.59	16945442.94	16849615.13	14860066.65	23956847.7	21836847.06	16951753.85	14529488.06	7710230.198	6835836.231	15353840.07	14052004.63	37174229.91	37647048.38	33295103.37	32437578.8	26988206.79	26241782.2	11245319.71	11341645.82	7432930.67	5917001.351	47453706.77	32765705.56	45684696.62	42175003.83	1393565.74	1939277.017	789906.7199	1033902.403	1123379.926	19977473.96	149725.165	145169.6922	153206.9986	33170.05192	132229.1758	13609468.61	14410328.91	16532505.19	14203442.99	14755269.68
1-(malonylamino)cyclopropane-1-carboxylic acid	11353754.16	20776569.35	21583405.86	18348628.64	11621097.64	10299301.88	16177594.34	12759349.61	6300321.642	20543290.96	10689761.32	10957659.75	20975287.32	20156233.51	14325231.31	9863494.128	41393629.25	26132761.61	16749604.78	12735224.23	21104251.97	18271913.49	26327923.62	16045901.33	15195805.31	15902470.38	6464134.791	6732666.631	18225608.58	15031777.62	42950436.98	36498150.47	32318813.46	27030574.1	24811226.92	23073619.1	42532396.65	39498764.57	50034816.61	45335507.59	39440.46804	47141.5749	43057.44641	44424.29657	42004.25557	3026364.92	3014834.377	3149743.269	2444284.872	3135284.508
phe-asp	16343145.5	14842717.17	27921292.49	13615639.92	11734510.7	10333268.52	23531432.16	16909316.61	15806064.25	14456631.35	17103255.45	15928759.62	14626094.01	23697127.86	23159935.77	19971042.32	12801110.45	21217440.35	12536852.59	12331826.08	26830002.67	25910781.38	21090345.89	14739909.8	30206727.1	27261673.41	14050758.39	13137336.69	15451553.91	13087872.35	31383688.6	52714343.97	52139939.64	30307141.12	31211432.49	21993171.64	1400780.574	39760229.2	28760386.02	2187628.383	53548.35706	54241.69056	64179.45971	50059.49433	52790.13563	14392528.21	11088159.07	13022153.21	17673737.54	19352986.07
2616	1527801.893	1243006.501	1320131.132	1555137.188	3041642.714	2682210.93	2127538.4	2040770.685	2397168.959	1857635.325	4291308.117	3794471.435	1787031.233	1705017.207	803865.6238	381098.5354	5463071.792	5275013.258	1186358.975	1126354.706	1112887.401	1139485.058	4930353.37	4290773.938	3161694.643	3195690.061	2256731.155	2355751.256	8577491.487	7190026.515	31261246.44	28231562.29	53694832.71	51262549.6	14463500.67	14458871.11	23257773.94	21418320.99	2400848.909	1789201.493	39280.22468	51603.72144	41562.24055	43745.06814	39738.2708	3263658.662	3219567.092	3288212.538	3199557.721	3374641.661
mephenesin	21198660.39	16044441.58	23506130.34	18327807	7602329.043	9858470.873	23505281.26	20008390.72	20177971.81	19980452.02	12727877.07	8676998.387	21552613.62	20311609.94	8330827.606	7533489.375	29482088.88	30994988.78	17702571.12	14241936.3	24313399.51	17407842.13	10227611.2	9971149.635	30329786.46	30546919.56	6532159.646	5623505.927	25479158.52	33935333.63	52105572.8	50875598.9	8710904.472	18073250.02	30725139.74	36795827.03	13714339.53	13849456.55	20267887.89	20343194.34	2377066.066	2341672.971	1239846.423	3166871.897	1329679.997	6714173.336	6711838.806	7082082.915	7270134.35	7027357.882
Cinnamoylglycine	14367845.3	13258621.57	16594650.24	15399223.06	12606438.59	12195066.79	16907612.12	15046545.19	15850796.88	14900257.6	12527762.67	11873275.28	16502413.73	14661645.36	12309386.79	11664896.34	12725143.89	13047189.06	17299547.22	15703187.48	17939149.69	15831579.91	14473262.22	11911673.12	19176583.98	18380893.21	8814373.629	8237640.23	14057783.24	12904526.21	52332413.72	50645713.49	43493365.27	37333191.98	47231149.96	47856491.85	52308977.77	50742259.1	54046597.7	51768856.35	29549.6432	33319.44318	33774.85115	31581.95751	29623.797	10425978.38	10339684.56	10620760.09	10655463.36	10764046.5
Benzocaine	20302420.67	20395631.99	12980049.79	15201658.71	23656363.86	8942383.907	34471477.82	24419384.01	26440764.54	27930982.83	43983592.48	38857739.53	26772216.48	15420129.53	14141596.39	16682771.17	18787589.63	25395993.18	29716428.04	32161041.86	60780277	26512656.6	35500178.27	6015094.286	42157219.92	41553058.37	26425999.87	24710633.79	14281466.09	10185691.25	7867342.316	6647419.636	11108181	8685135.215	6138021.945	3359279.201	7434373.767	7535420.068	9099960.763	8291086.592	85168.28456	228637.2956	113124.0137	236604.902	253335.6604	16226167.65	15850472.65	13594447.66	14204504.07	13651449.41
(±)13-HpODE	18711074.72	16687758.65	11641666.2	10849996.84	45558627.8	38956779.48	22596422.17	20039226.22	18514864.74	17590168.99	43826246.48	37145639.18	22033498.3	19952631.02	7960818.048	6543404.511	36013380.34	31905341.11	15812700.53	13650168.48	18589922.1	15498217.88	11926888.54	10028976.25	34785984.21	36614724.96	13183665.97	12672050.17	3892021.464	3308435.57	9705979.123	8717894.026	4900446.988	4752033.552	28144716.58	26815394.39	22045851.95	19015794.81	56241561.9	51487035.65	118467.8637	170016.1982	197059.6242	135311.1961	135247.5219	9313342.909	9382146.83	9724823.468	9173138.05	9577568.206
9,16-dihydroxy-6-(hydroxymethyl)-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0Â?,â·.0ÂaÂ?,Âaâ¶]heptadec-12-en-14-one	10194181.03	11764892.45	7334952.249	5967684.638	16760005.53	14464093.09	24662196.55	20771111.53	8951257.58	8454991.046	13884949.17	17096114.94	21233441.62	15276903.27	1315203.893	967697.3254	26785997.53	24466356.02	6155776.023	6134535.565	12799462.89	7296860.004	4630102.815	4433517.256	31518054.39	28487065.51	4797569.17	4711790.382	10148238.19	7061792.11	49556741.14	42927097.64	3933037.083	3761232.685	30712655.62	26613974.7	6963498.548	5988131.158	5719578.788	4424008.599	182419.4472	315580.4265	439600.1792	307092.6863	364715.1764	5800146.084	6311689.198	6080790.098	5728466.201	5207870.552
Macelignan	4074654.981	3666380.082	6187731.527	6020473.522	6669806.541	5851553.686	4874334.467	4106617.649	6436523.93	6110708.833	7549749.443	7194925.599	3854749.617	3826594.808	7267539.614	6228029.368	4412319.593	4235877.941	5236533.894	4672522.192	4104589.762	3134201.85	4190222.517	4151390.178	6327348.313	6642200.052	5723351.912	5974773.035	7468364.633	8376124.345	51070547.38	47530095.81	23506151.67	21159219.37	4339393.201	21551411.3	15473758.66	14324734.94	10271190.48	9439079.385	159119.3242	111721.4029	112510.9882	111152.7788	31346.88662	3802943.838	3894849.76	4218653.285	4241942.032	3978246.521
ALA-PRO	21391710.59	22427877.17	11285208.66	16145761.7	4332539.608	5118054.994	26020336.31	23253722.41	14406466.86	18327585.12	2539280.804	14975628.69	24195764.14	17578728.22	14304977.1	13594894.05	12051148.7	13076110.31	24504726.86	18075914.47	26796190.57	19296406.66	25163875.96	39471129.06	31349688.46	26198780.84	13146926.05	12025673.63	12258884.53	10894856.1	31118750.72	39916210.06	27420992.86	19013673.85	34191525.28	34353891.18	32794154.63	37667405.55	32902489.32	46640686.87	95330.61549	87333.04166	82606.64121	230629.1733	136250.2055	15216189.09	16745185.13	15912593.65	13358249.21	12197916.03
(Ac)2-L-Lys-D-Ala	14015602.26	16219288.36	6414805.262	9062393.147	15551292.91	13106791.76	21078059.63	19685893.21	26225557.32	15503965.48	17158976.43	14455985.38	16126580.49	19456545.66	5163178.919	7019473.292	6937531.15	7595624.519	14317239.4	18970542.97	20038440.88	17607090.6	18192015.38	13416799.62	33901147.4	17829763.23	12855167.4	12834700.71	6019529.853	4943228.282	24840374.55	25512293.51	17718388.39	52649290.51	49840062.86	27287997.26	32212378.27	31943242.91	39535714.75	36041640.51	102757.2967	103723.2653	131157.7451	97482.49012	111369.1802	7549269.387	6642279.88	9420206.599	9917470.427	10949078.56
(Z)-N-[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]-3-{(Z)-[(2E)-1-hydroxy-4-methoxy-4-oxo-2-buten-1-ylidene]amino}-L-alanine	16857517.12	15811400.46	29957860.69	14753179.35	7696994.252	16251353.71	20137069.06	19357260.86	24279119.55	21646401.32	17303148.02	15050007.85	20661021.29	20240575	22198797.11	16521862.7	16897779	17259830.14	18461698.23	17776689.67	22774592.69	18350883.84	16998773.34	16111412.76	25222670.8	26081451.03	18164796.46	17636805.63	29874600.32	25336526.3	50371628.48	50311637.72	45450554.8	45584038.53	40655556.69	38956133.86	24156961.01	43698822.32	39727499.16	29558473.31	31952.46651	29369.92244	39558.67266	29549.02081	30966.05153	18225193.37	17699650.96	17690230.43	17508910.46	18758219
1780537	1851224.386	1179491.151	27183688.57	22995841.99	1862451.876	2267333.588	6413108.172	3738487.037	7994052.005	4741320.315	2399894.624	11070327.56	9092527.229	6069981.311	14485099.83	10596740.88	9327576.199	2748106.524	2571232.349	3555805.36	14948279.74	11230300.78	3413557.617	2762525.505	10549154.09	11396496.32	1693342.489	1751598.512	36471629.91	29632523.07	36466508.25	34231526.13	5902759.244	4175769.029	48136108.81	45709884.38	5552184.286	2510121.484	7583734.351	9713546.316	238596.0986	1049702.981	195592.8241	923678.3987	865290.6193	5394328.309	5666516.706	4145392.373	4146761.587	3197160.131
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one	6659209.694	5922143.412	8841134.898	8461539.243	10359355.04	6269282.463	9508543.612	6994055.232	10142785.39	8614187.883	49014378.37	26034988.2	8459990.342	8001488.199	8524905.781	8052202.847	8683128.933	8499127.399	9132472.163	7469881.775	7647374.138	6495298.489	6757511.468	4311356.061	3566617.596	6259660.022	7189269.997	6421456.038	12908947.54	10181042.17	22698327.38	20779706.27	29265529.58	24493944.48	28656927.52	24723061.07	26464033	22612410.54	17831667.81	18348583.81	3668462.023	3749111.198	534944.8552	1974868.693	3532775.703	5115274.312	5222968.911	4976045.161	4900571.191	4795191.069
(+/-)-Asarinol B	3516857.812	4207837.114	5617891.847	7591760.221	7146894.323	3218993.017	7204358.034	3448045.609	6021927.947	4495023.844	44401142.77	23657658.62	6481150.903	2381326.763	5924354.992	5318846.405	5142178.973	4324621.901	11324856.82	3466536.32	2819737.629	3091940.857	3661570.7	2469358.577	7106587.693	4192942.556	3213258.094	3491467.792	7846495.471	8637754.938	21257482.65	17665313.59	30313422.3	18264402.2	28326042.58	26070481.3	19824139.41	17497199.51	20068578.9	15535631.83	1372041.277	248840.324	1520683.009	1146468.587	1122756.441	2963351.396	2843101	2354998.683	3285912.725	2603550.033
N,N-dimethylarginine	10846932.98	10481820.68	16163775.84	17266868.78	18770889.71	15732317.46	19032716.96	16932188.39	32361139.83	30697587.02	10159489.02	7122229.094	13768452.9	14090109.41	13889000.65	13403105.81	13018183.31	10454859.26	22293351.43	23266543.06	13257083.03	10221879.25	15620293.42	10067711.54	24902105.33	19438799.05	17976587.84	18117369.79	17099552.23	13464112.38	35787415.49	36800556.7	26724742.55	26290770.05	64852415.76	67079184.14	27855510.6	26090048.44	49340761.79	46934097.75	848761.3856	184803.2772	1070981.766	547367.2095	687561.1385	12277868.54	12087731.42	9984261.863	9248028.072	12017546.13
5-Hydroxy-2-furoic acid	20325151.78	21848599.02	15039502.03	11730726.37	10503325.13	10737604.04	18211990.41	22990023.91	25759353.66	40169314.46	20002786.75	18920395.19	13910975.84	16338263.67	15754666.85	15137902.96	12890468.43	16215211.19	21177328.16	33220428.45	22079347.94	24967993.74	34212373.45	53469940.07	27380400.71	26665550.66	28483213.38	26390989.29	8356932.704	11122189.22	4565059.782	2874908.375	7892845.591	9697737.348	6184945.014	4638295.492	5060092.797	5665094.699	4202178.672	4614483.745	106624.3989	284005.9697	294485.1522	176368.1954	113868.5864	28407729.42	27637828.42	24227791.25	24122009	25298429.87
N-Methylhexanamide	25108342.48	23532742.08	12432998.83	12343009.6	33498480.05	27701395.93	8462324.814	7701129.253	18533960.31	15877685.88	57736315.37	51166770.51	25745458.79	22910031.97	13331999.3	11829120.32	28367026.26	26026367.76	15906310.26	14616011.71	6949101.578	5890756.756	12639380.37	9950572.452	22987504.12	21716944.12	9993729.296	9928797.434	9987657.696	9394927.466	7192228.872	6920594.002	5734829.976	4963681.716	26008588.32	26460262.52	34200374.56	32671416.55	42581461.5	31672971.46	73244.10941	105972.7423	98640.5529	75241.02288	62607.07912	5123332.089	5304131.943	5228213.348	4817744.492	4781714.425
metharbital	5290741.576	4722335.215	10965372.2	10210666.38	5860485.476	4763929.205	6838684.618	7145278.803	12588378.45	8184932.562	6105812.741	4603374.099	7357772.555	6389836.135	8169032.373	7680381.532	7903510.823	7040334.898	7524727.162	5812733.694	10261291.53	9347805.234	7140787.833	6656052.262	10286117.13	9862039.231	5274327.663	4843442.232	12177979.38	11257832.35	40854223.84	43187576.36	29456316.64	25573334.89	54079371.46	51339574.39	45064562.56	40137221.42	43000872.22	36110344.09	144897.0905	71255.18164	196190.0893	69502.4686	81915.05101	7186140.173	7281913.563	7755035.149	7856669.817	7459123.314
(8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione	12781324.78	10151951	16212905.87	6304860.88	10252777.1	7789072.355	13628590.65	14197028.64	34976843.91	19477457.95	6150874.11	7874941.322	3953514.886	3417161.66	11071866.44	8317676.069	10917884.14	7666318.09	13467119.46	11278313.48	6840678.155	6430581.966	11819319.34	13264696.58	12404867.84	11553868.86	7936474.478	9693133.496	6716728.696	12601987.77	13473421.62	16144369.31	21211581.61	20916940.78	23252023.33	13186903.79	28728373.39	52821369.8	35834549	39421208.75	47482.06759	965619.4757	980649.9796	983056.2505	938417.685	6816147.326	6276755.063	5954412.452	6095166.359	7061474.708
6-Ethyl-5-{3-[2-(trifluoromethyl)phenoxy]propoxy}-2,4(1H,3H)-pyrimidinediimine	4199290.154	2347998.502	11280959.91	6486884.722	14409839.86	10036461.36	8982904.432	6285379.006	9787137.853	10083684.42	4033627.166	6257824.005	9727311.316	10528067.98	5687945.174	6865832.751	3999718.76	6120008.293	12322077.69	11638068.06	10980816.75	10695437.66	4017486.813	1735881.496	13944338.43	14577528.43	1498882.667	2270315.543	8427665.722	8296072.219	40537747.31	38019926.65	24007133.04	23176981.77	39738274.19	11669854.53	4980408.065	14508083.83	14491052.3	50282309.71	107797.8805	119603.8561	122448.5829	112920.07	113615.6559	7294085.659	7876944.109	8499732.53	7816054.362	7336457.628
alpha-Ketoglutaric acid	23183053.29	27268051.26	10791850.53	9408155.811	11349322.68	12214121.92	21794355.92	28920461.56	34041528.83	46974922.73	29462336.88	16342897.41	14678603.94	18672911.56	17487394.59	19486035.74	15122844.43	18996697.31	28134723.53	36519271.64	22961098.29	27136622.55	36798563.35	49218605.03	33201157.51	32112997.14	24597536.09	21796515.38	6555200.728	9203714.225	3106279.955	2403117.127	4349967.177	4995947.346	3031484.154	1861366.143	4154655.915	3626363.302	3048374.087	2994762.074	184399.7042	204051.3086	231682.5661	94721.5604	119783.591	34188626.05	31721888.91	26723323.68	28184997.84	30879496.79
2,4'-dihydroxyacetophenone	15744585.94	14575840.69	24658589.17	25038248.81	12863856.08	10312925.63	13287919.63	12470694.81	22509019.4	19700904.07	11597885.14	11169609.13	11372700.87	11742820.38	22336528.46	20362800.87	15642719.53	15918041.21	17641651.02	15786059.31	27223301.37	13538127.72	19136724.67	15940877.8	28136683.56	27690255.28	16389479.81	16576036.06	31922851.18	28926008.94	45893070.13	48777575.46	34352223.32	33474457.57	50922491.15	44396679.03	28297468.56	32249779.83	29079073.69	27422057.26	890136.9678	800266.3133	907087.8765	536474.588	826383.3992	14191670.62	13386899.93	14705760.84	14363194.74	16259303.37
ceronapril	9050905.545	9128012.899	19787865.52	17764282.14	10759106.81	6545991.48	9483546.443	9998728.151	18693121.2	12629544.4	9704235.873	7691482.6	10765127.46	9630773.346	12890584.43	12023354.51	8334512.942	7607768.24	12222321.94	13474160.63	13102401.84	12304618.94	8504480.963	8038211.634	19068661.86	17165832.4	8517128.415	7741074.397	20164582.27	16772777.98	48342221.61	39035621.42	21137979.81	27646127.64	34055499.78	34847800.36	26103196.82	26402783.94	29838435.84	28806824.55	114300.4318	259972.9885	451979.7192	96027.20269	259566.2914	10369700.31	9965384.068	11032777.8	10083288.21	11697875.35
NP-003399	26906118.93	23895889.52	20752433.23	19227118.78	43894851.06	34572084.38	10673634.34	9396307.078	9091519.426	7830070.33	17097443.9	14229019.96	12810496.44	10323617.65	6076483.49	5273685.834	17445212.72	15447037.47	4941693.953	4237773.135	5506963.115	4731667.975	36126197.04	29328566.25	24614928.95	23262150.94	4734318.238	4357690.653	12744741.18	10296938.72	48743250.23	44114953.98	2572870.639	2386468.841	14399348.07	11986380.56	1191021.095	1003166.064	6305213.944	5031001.951	47818.14408	56105.90615	85393.05495	52529.59892	113217.9428	6662673.847	6577279.569	7147986.623	6724243.903	7257464.318
2-[(8E,11E,14Z)-8,11,14-Heptadecatrien-1-yl]-6-hydroxybenzoic acid	4855006.64	4220286.547	464011.143	367201.8934	1129374.902	1079836.695	1320309.587	1065486.135	7359234.605	6434270.425	374652.9435	335684.4945	442991.9372	556893.7988	139743.9574	146975.0852	1284490.354	1195403.892	4991189.287	4486438.786	2199190.695	1695808.019	7716682.607	6298452.449	4121977.308	3625311.813	1873056.674	1968040.128	2044659.769	1620646.268	16990569.88	15411982.96	1970797.69	1510712.658	41332957.27	37258204.4	54638568.9	49278680.43	22512941.49	24042340.79	98707.03299	107177.5201	103680.1485	102570.7738	99833.72375	4742963.574	4665517.413	4765909.28	4728357.854	4902194.474
n-Ribosylhistidine	14116062.6	12466251	27285229.44	18580969.35	26222435.46	23808960.98	17747996.17	7550680.001	16845004.84	9934128.722	8486638.981	11127949.22	23427722.54	22824936.17	17468533.58	32225562.79	18208768.7	16604060.89	15564783.65	19923257.34	13996062.54	20815251.75	15133941.49	2977568.121	19318290.73	20095936.79	18431547.71	22259134.66	20303186.37	25417420.91	38623979.64	40852465.25	47994484.03	47915647.55	6140030.139	8803911.615	38988129.5	47118948.37	7010908.091	9190739.609	158999.3313	187572.6457	170130.0229	176659.5264	165279.7801	19704046.4	23191994.15	21871563.55	22078355.22	14685468.59
Formiminoglutamic Acid	31852883.85	26618450.6	18895032.92	28742647.96	32691856.98	41959519.6	24090180.14	32553230.97	20456289.68	24066531.81	28838221.25	33988700.45	21517068.33	23635063.45	29592151.44	31575391.37	15835508.31	20742180.26	25575562.21	21976106.82	24834229.73	35668708.26	30307452.51	33057651.15	25686462.85	33069065.78	28056161.04	18388101.11	32724274.44	31611468.78	35016336.34	35710097.98	23648830.64	34266179.44	29507619.54	27874133.24	46986095.58	45842455.99	33594491.68	26262445.23	1471884.301	1278376.298	616303.9444	1795321.122	1823743.561	33775215.57	39226318.97	39957483.68	44985236.44	29635276.67
2-Oxo-6-pentyltetrahydro-2H-pyran-3-carboxylic acid	5928781.814	4014555.718	9268591.641	5939232.421	7849978.513	6269639.542	6381129.929	4815227.575	11078775.43	10384821.15	5278633.288	4698082.581	5930861.243	5857705.294	8934390.718	7952291.056	4219557.322	4031447.685	8679286.925	8368557.468	8632474.809	10048176.03	7930480.843	6491298.808	15291704.3	16545725.81	3614542.412	3362733.009	11186063	12092005.16	49702542.77	47933821.05	23841502.47	15905562.26	32855636.78	33556521.87	20587110.9	17693885.09	29878391.66	26844848.65	1107751.331	591775.0859	837863.2003	1293036.519	1199300.289	3591855.07	3592601.719	3425448.965	3871103.313	3424413.921
2-Anisic acid	9605924.744	9364484.728	15221631.05	16079076.85	8339916.586	9680730.426	8573227.333	7660327.343	14075065.13	12288154.82	8187198.552	8552950.405	7149258.554	8415665.782	13132172.57	12015266.09	11951516.31	10473091.96	11802849.4	10748036.09	22680763.45	8339174.171	10925672.77	8933239.746	19608876.44	9558936.411	10834619.22	9888421.752	16152519.55	15561860.63	46943454.96	46393731.38	23685871.41	23579167.97	49008949.11	46209227.67	17827151.99	17998429.12	31708793.43	20415975.94	505476.9755	341712.6034	548602.8638	181643.8835	475554.2837	8707049.987	8566775.214	9133468.766	12196331.39	9476058.908
Gingerdione	7708266.694	7321529.876	3157608.11	2903304.804	26380652.26	23367193.02	8340584.972	7570056.441	4287421.508	3891309.505	26850257.87	24569975.21	11997863.83	11573688.98	680189.7692	729336.4789	48064314.78	45103705.33	3386188.959	3194417.167	4962178.51	3554362.467	2069675.738	2138414.645	11514822.98	10973790.63	5823848.607	6108063.777	4447306.77	2249763.364	39874252.61	39719695.29	11407746.84	11039872.18	9038065.836	6943917.763	5606746.138	4664624.435	1412976.002	1842991.631	40565.65971	233248.4593	285988.3687	269455.1091	44973.83507	5438902.362	5380787.083	5123531.94	4930323.138	5342785.717
3-Imino-1,2,4-oxadiazepane-5-carboxylic acid	17107230.35	13992141.7	21192650.47	19053511.81	5306537.015	4077037.221	3858424.785	8368630.499	9648324.208	9750634.9	8768139.44	7531601.338	5418761.425	4228836.387	10739228.86	9574154.332	11158614.39	11397113.63	3095903.564	8774607.041	17176029.82	13589993.25	11737345.28	10114827.06	19232304.34	18472306.44	3435423.863	7677865.877	20914823.45	16318607.9	11203610.11	9571586.555	13496960.69	12103074.65	13849020.23	48049106.44	9638939.126	8705968.632	40688908.17	36237130.59	6767040.928	7989926.022	7048915.62	7558957.844	7041261.82	10314196.54	10800511.26	12569699.1	11390321.24	11703875.15
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid	18731441.98	17398167.34	20778063.2	19027534.14	14742229.79	13627693.26	19794679.05	18669652.71	24978789.95	17668261.9	9701088.834	6901705.067	20468880.79	18339721.55	12570798.82	11413162.14	17751927.33	15450368.69	25600144.72	23144628.42	17619960.36	15479324.19	22079072.45	20445283.17	28956770.96	29522165.21	9589455.51	10185607.06	19449237.49	16586954.9	46259759.99	44165106.4	50379982.99	47876408.12	47950277.83	43551231.89	35135216.04	39405498.47	38230754.74	35513279.07	303036.9991	277511.5912	342812.4497	281971.6656	311106.9592	12200090.5	12195694.45	12318105.86	12409244.7	12298689.22
Tetraacetylethylenediamine	9008289.977	9281076.822	10812614.71	12611236.51	9345407.558	8464173.469	9869044.481	9191154.44	15583591.01	9919995.715	11155559.27	8325115.086	11331626.19	8363890.49	9106692.297	9427076.806	11598610.01	12719827.1	9976619.102	9823221.6	9731729.455	10119338.58	12996515.69	7838565.647	14662955.71	15450765.5	8601766.988	7882426.634	13887080.7	8983531.582	43154299.3	44520540.21	18383800.21	24749501.59	29177441.74	25957779.39	35589558.14	30521737.97	34580113.83	49022971.03	146713.1287	131715.3758	97293.06779	147901.4244	143231.0684	7893239.469	7936085.192	8254547.947	9111659.215	8173703.233
gamma-Glutamyl-3-[(1E)-1-propen-1-ylsulfinyl]alanine	13087548.62	11821578.92	14457178.85	18778340.53	17470816.34	15599279.53	17588446.6	16389601.72	20991210.84	16887759.67	13630661.23	13174217.73	17896974.15	13887676.21	10295385.49	8943603.604	9614004.487	8965061.966	14591812.01	12979453.33	20630179.67	17559332.57	12941750.35	11094680.22	22282496.47	21065514.13	10922357.83	11322253.52	18778133.26	15217583.34	32142577.7	29141309.13	15289391.09	18211911.17	33887941.72	32086356.26	23294449.69	20981606.5	53028999.14	35654243.76	63949.08746	44109.84836	61542.45879	44352.49636	76424.38484	8462191.174	8493687.113	9094284.521	8506498.535	8976955.621
N-[(2S)-2-Hydroxypropanoyl]-L-leucine	12972080.99	12654305.86	7970549.496	8483870.986	8023479.587	8212296.176	3589468.017	5878777.474	15454450.39	16135249.57	7478871.122	6972528.559	5635292.222	5094904.42	7463077.92	6385079.403	14435675.16	13265384.68	11591815.46	12687447.98	11476399.32	7762126.399	14044077.78	11005249.49	12450613.31	13281381.1	5567029.815	5587877.057	8458799.755	2701776.899	4367174.039	2865825.748	15690545.35	14837345.35	27044826.89	24041448.86	43283745.9	39437011.14	50050661.7	46234276.48	383149.0099	287188.2133	336722.0086	319437.8351	378135.9572	7265846.269	7501748.85	7370790.692	7896244.327	6891024.712
(2E)-5-Hydroxyferulic acid	13966017	12949823.12	10264144.67	9227601.327	12375959.04	10566024	9510782.913	10702934.19	15111816.07	14933670.04	46468358.72	41264342.85	5618167.946	4983853.831	14929179.43	14388415.38	10263394.2	11705682.22	9875689.152	11636934.3	11102179.71	9695735.52	13809612.08	11852343.82	12817944.88	12519164.26	8847108.125	8854581.264	10757702.64	10020711.9	11486794.56	11981123.21	11917477.63	10592585.45	15324355.73	12917605.92	15450280.84	12862791.73	13820018.67	12110795.39	70911.31636	83226.62353	96122.29585	111148.7011	88292.07951	6947054.531	6311644.644	6289320.195	7071293.71	7519041.136
2-Hydroxyhippuric acid	9258310.11	7919520.862	20114529.82	19234939.18	8741450.855	8366435.219	8970037.999	8236117.328	13533484.24	13978667.39	9312107.769	9060326.342	17203558.97	18189158.06	7964991.387	7634241.745	12655074.55	12047783.37	17266947.77	16239662.64	19382537.11	16344714.27	8869711.574	7929707.807	19935250.82	19874082.28	8457428.028	8321218.262	25590482.82	21529623.04	47358156.8	44676690.35	28678783.22	27905815.96	37527557.34	36035841.47	15278581.44	14479080.89	17905616.16	14087543.92	45200.11761	43972.09405	63966.67217	46959.25388	47362.05255	9765197.615	9964065.214	10697162.83	9653841.816	10261013.2
(2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid	87966.97206	108102.5693	108339.0801	98761.07054	710509.9281	610923.5582	429402.2414	1124275.82	312327.7599	314882.9042	16162307.65	17358300.82	134043.8541	209309.2766	139031.3506	103288.0974	143652.6933	245078.4325	278828.9294	142608.1084	931211.2822	560110.7348	547966.1262	81281.29339	39476013.14	43303880.31	1274760.552	1052438.31	105894.8393	108289.7722	324909.3607	346817.9695	304095.2139	268675.5836	523030.2722	495346.2489	382597.8488	305666.5149	701947.7276	5129099.152	42543.20163	35389.78915	62484.63976	31806.0753	36822.56423	103745.3057	299191.5806	1406351.249	1406351.249	367854.6318
N-(Carboxymethyl)norleucine	11754923.11	10483667.7	22905056.46	21775183.91	14868038.99	19536355.52	16734873.74	14890629.73	27507517.12	19097209.62	18548201.44	12674919.54	17628776.3	15046111.58	15220973.24	12776807.17	10498168.03	9892098.896	17316055.58	15270150.38	18552071.09	14630163.66	15849253.29	13062854.82	25897689.88	24571669.82	16000973.43	17564157.79	21579958.34	20930751.49	47302835.49	45222825.81	43970713.84	39158389.63	46908576.89	40067768.11	31892425.96	30186218.07	49805092.97	51204700.54	86522.28973	109753.4467	196255.1815	93989.77931	59407.37507	9463633.084	9635526.077	10101441.89	10342300.25	9658382.279
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid	6088567.024	5851047.468	16083453.09	13381538.13	8583641.823	7799282.686	9236024.771	8997460.086	11595543.49	10014257.08	6483291.588	5528853.312	12170548.64	11340630.96	8915096.898	7591846.088	6900224.915	6530902.255	11132876.11	10473097.91	14040964.75	12508496.36	6179105.543	6014549.242	16151169.64	16187014.97	4736579.562	4259805.304	15724109.74	15001320.38	48098720.72	42418215.26	19275962.7	17169381.79	43610856.64	43107248.96	11096932.61	8918754.486	11173809.59	11981858.74	110779.5566	77474.52834	151651.7863	101821.3202	106216.8628	5972696.221	6106605.219	6073983.792	5518198.355	5823384.552
Verimol J	6795809.499	6128619.701	15546595.17	14352962.68	8814845.416	7480911.916	9430332.496	8941555.6	8238998.693	8377729.243	7568093.496	7475758.443	8988314.765	3884337.74	12481686.22	16182730.51	12535215.86	11309065.2	10394708.46	12908704.39	5694591.1	4680351.946	6351950.289	4472873.806	3946211.561	5408567.318	9620882.412	7098043.824	16479873.36	27499859.08	41728983.27	34197347.79	32654212.75	36632818.56	49190991.89	36816531.52	24368288.78	20409668.94	14709706.39	15835159.81	911571.3132	3196170.94	3078273.463	3405530.541	96938.85074	4211645.275	4388755.406	5282574.459	4832501.582	4890217.158
DL-Glutamine	4576381.729	4670261.218	4567393.421	4073840.908	6982845.9	9120148.481	30060080.55	6128819.598	12902816.28	12864907.56	4914929.661	4086697.548	14189223.05	6882418.388	5048348.504	12700469.61	3554589.016	4125064.247	3200826.903	5430653.425	8070457.766	16157559	8359806.894	2015903.49	12929959.33	6329795.279	10796786.86	11472080.66	5241134.331	20393205.02	49678485.19	40072505.76	14369223.52	12154912.18	31412341.3	37386009	35650176.91	28687565.32	9667019.78	28237679.65	376256.9192	307803.8226	444898.1034	326665.4758	342950.4056	13393946.96	12467141.9	12009722.98	29152086.98	15552925.63
NP-006862	11844784.32	10591722.3	3765681.097	3655506.581	41937942.12	38840522.87	11763707.47	10093448.14	4943228.464	4207346.287	14178033.52	12865454.41	15070913.83	14052261.56	454246.2933	335784.664	46840632.2	41619074.64	2448443.488	2084646.543	10170323.04	8314274.901	5034664.553	4327198.658	21231367.31	20600471.22	8821963.954	9917374.423	873841.3008	581164.9062	6051241.324	5285559.009	252090.3264	454862.4932	5713399.751	5193291.149	344850.7852	410036.4419	2651447.875	2510209.469	107381.5761	106189.0877	124016.2618	103318.2756	121516.5495	8547748.639	8547292.784	8759854.915	8512487.628	8733169.109
MFCD00053704	12320570.53	11689156.37	18883641	19037496.94	9475326.09	9272787.99	11046134.27	10496351.8	26008484.25	18540494.93	14437982.94	10917672.19	13706892.19	10757816.81	15731208.86	13869411.61	14212951.55	13357993.61	17150767.32	14587699.11	14210171.71	10880561.92	15082506.18	12765146.27	26520743.73	22556013.11	9228700.451	7542314.252	17586325.55	15223449.32	48313679.04	44358555.16	30333007.3	20043685.9	5292271.392	2897616.788	44561783.69	40845972.65	23290044.39	46664814.21	388459.2568	341573.5235	398566.5069	323986.9876	388384.5078	10257460.04	10023262.28	9560746.988	9897645.046	10006272.27
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine	5198852.612	5170870.339	12236380.58	12037586.48	12912502.11	10883566.85	9828881.107	8602184.703	14102366.92	11945167.52	13212845.74	12102833.11	9440469.064	8657112.08	9268259.174	8203244.78	12692423.32	12139089.1	12589826.45	10672461.96	8305898.802	7040867.873	7458845.113	6473381.574	10350441.2	10294991.54	6097983.844	5677577.41	16265360.23	13034347.46	46403907.95	44960785.92	48940427.98	42841544.57	23103457.21	24305120.46	566425.6277	2601015.15	40512511.83	40205918.78	42155.40806	32316.57201	80058.6124	32155.07148	52096.91047	7752633.84	8123363.896	8320949.157	7498591.558	7609855.712
2-(6-Amino-1H-purin-1-yl)ethanol	8636045.275	7694476.344	4094071.68	2355952.757	1903118.161	10723930.59	14173234.56	1477455.601	2293527.301	18359776.77	908243.8287	5718164.313	1262339.445	12785601.87	2763768.904	13917437.81	6720554.128	6206324.571	17979389.51	11105804.14	2448859.418	13796032.43	11967190.56	9440055.069	1895633.118	2922795.514	9640039.762	9667940.062	18860445.88	19584032.78	14065225.34	6500897.448	24648674.5	23867072.05	6065769.62	10553853.84	31916390.58	29193786.13	11469057.57	46029669.42	258628.9942	160477.466	371990.9635	93450.36853	91744.57592	1257893.618	7696907.729	7648970.23	7870580.708	846062.9712
Quinolinic acid	13728599.12	22963308.42	17985785.39	17305307.23	25685355.12	17347939.32	20071763.41	19152413.87	21031727.12	24049113.44	21571733.1	26628358.91	16685753.66	18532337.89	18565381.16	19508316.84	26050834.45	27797029.34	19890354.22	24080275.96	13394314.03	20576135.52	36274356.8	7923240.109	19936582.05	20123766.16	28361989.33	28136158.77	26946803.95	27653889.58	36725289.93	38244266.33	32758727.74	47399979.58	35386467	32726577.08	43991070.18	42651644.63	32770133.97	26702437.84	182404.8237	117540.1731	226615.7444	114663.7126	114518.3344	32001374.2	31523810.28	33366614.49	31258336.23	34359443.28
Pyroglutamic acid	11276101.47	10203959.89	21210786.17	20075668.44	16188048.73	14018209.41	13448871.29	13303087.36	18091963.72	16915959.16	17381451.95	15647988.04	13260811.36	13625653.44	17913467.56	15873420.46	16196452.08	13949016.78	13490324.18	11575534.1	16273786.67	12987695.66	12896866.89	9740178.29	19227223.78	19730479.49	12688745.24	12366331.43	18776069.47	16181988.25	47283699.35	43224234.11	40453200.21	39175788.93	44221643.26	42536950.74	47935101.69	42509318.25	42288707.14	45104850.12	999854.6379	586917.9741	1669451.77	592933.8003	28638.48264	12952798.07	12575722.29	12060153.57	12449004.07	12828832.41
Acadesine	17932017.39	15119569.74	26936944.2	28935332.69	36315260.65	36929380.74	30862744.4	28064242.85	26696768.13	24472256.5	6771484.805	6535708.201	18005891	19162450.89	15339353.11	13307198.5	14082890.75	12152979.77	17795540.86	19006965.42	29975714.81	25670014.18	20707840.51	18642213.82	23473312.58	23111925.54	13222592.95	13403981.83	25088091.65	23930321.68	46787125.6	41786259.56	28668092.66	30142262.63	34824723.88	34545532.79	38683385.16	35766638.56	22987025.61	22904459.12	74431.3925	71300.43472	86877.308	72992.5529	75243.00101	10071600.91	10171746.74	10552449.29	10373610.82	10320802.43
Leucylasparagine	20116130.74	18358544.99	5831872.381	6255365.402	2906919.425	2772701.742	20220847.35	20911259.21	13355429	9469876.636	16240076.51	12305307.82	14380667.97	12592905.79	9206465.417	8742237.935	10303065.25	9582127.561	14905059.24	12531021.7	23011261.87	15094669.75	23057100.37	19486258.39	14528539.47	18640454.97	4586393.356	4747327.736	5981093.559	6765922.621	35094502.96	34042364.38	17780008.09	16237533.61	12424265.65	17668410.63	13115363.96	12324768.94	47178416.93	46468412.35	98808.66324	70584.00867	113849.7429	112449.9796	66819.86775	10657123.78	10919013.54	11193502.7	10867272.97	10669302
(±)8(9)-EET	4572699.636	4285516.803	7000273.006	7192790.416	8905064.444	7477411.25	7999500.632	6664605.092	11869926.72	9963273.434	4177665.374	4240195.73	7914749.983	7380247.093	4870950.651	4215296.766	3758670.13	3449870.671	8605583.994	8008223.551	10255019	8435491.4	7552526.136	6851506.076	11291277.21	11227729.84	5717671.946	5577817.351	6067074.299	5138736.605	21418484.26	21089620.63	31735974.37	29864882.12	48516456.62	49758806.59	26087631.88	25196009.42	48195066.25	45590116.52	38560.60284	75175.04419	43421.0388	35555.50322	35706.62668	5319547.971	5121751.702	5378117.825	5275849.259	5739203.5
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne	44384421.68	40629749.6	41609309.47	40393633.89	47082866.16	39562964.66	36909723.57	38625239.44	35288634.26	31643772.46	42807414.89	36546488.04	39924401.21	42586927.65	35662454.25	32769374.46	39584342.68	36927362.57	37711535.48	37333412.1	39987873.7	34768011.51	37372480.3	35432241.64	38638264.66	36807659.73	37443835.36	38146665.96	44346177.41	37265678.29	31725477.93	27663871.2	39021848.89	34128277.21	34526390.15	30369827.47	29865009.48	26403514.97	24903207.53	23056819.27	57992.03098	70005.59009	72199.55338	68178.29329	66427.25514	22679141.98	21528021.1	23649521.31	24305704.34	25751385.71
3-Methylcrotonylglycine	4758892.851	4311254.113	5838005.439	5878446.644	5494050.315	4906845.612	4833278.464	6241420.845	8663814.203	6264297.241	5098685.951	4067146.742	6323081.155	5656951.84	6787492.793	4481799.488	9743708.224	9149939.075	6247940.232	5448825.253	5948661.632	7543267.888	6715150.977	4715818.84	6595535.666	7820244.799	4726989.068	4745620.943	7887177.387	6057662.51	23449900.77	27682532.37	14068998.5	12999506.29	36550954.75	9010970.291	48715876.73	44103080.55	16519206.69	27356583.66	48098.27432	448783.0678	58680.87086	520993.7827	686530.2752	7204650.962	7246123.406	7613018.693	7109390.596	7518079.67
Valclavam	3383376.129	4779162.857	5817379.498	5888861.778	5928217.785	7552719.699	9060264.86	8644207.136	5499225.813	4535900.708	4517916.501	9005146.699	7213062.237	6917688.821	2851207.229	2480102.438	2388986.812	2382209.332	6015155.02	4704263.821	9663376.529	7884297.568	4435460.694	4143681.549	8806933.837	8603986.595	6094819.392	4687352.559	4378798.17	4762453.474	24507041.5	31443438.03	22164439.63	20157283.37	47689722.08	42227738.46	12773704.03	12253576.03	21586346.63	22753696.67	103293.5048	102908.0983	122554.7098	102514.8963	104908.607	4696830.761	4787162.07	5139299.253	4115536.925	4968493.383
(2E,6Z)-Nona-2,6-dienal	13367489.2	12124605.61	19587824.2	18423785.6	46626712.62	38843441.07	20143179.27	19014619.82	24318023.12	21699870.32	33127077.62	30369348.22	23028864.36	23611196.45	17503139.28	17296166.39	18532098.08	23256137.65	18753609.28	19544330.32	22242598.37	19265790.28	9970194.83	9295076.743	22969366.41	25626487.22	17977476.15	22922943.5	13346822.05	15631567.66	22299436.73	14629930.86	38656903.42	38307351.95	32390001.12	32832726	23758815.01	20275320.16	19270719.9	19286093.68	638178.3217	415786.0247	368843.6434	552044.4767	671685.1267	10984763.71	10361870.01	9755305.024	9678904.648	11027798.15
Picolinic acid	12523889.74	12614603.48	15286736.97	13858643.23	11569491.33	10192520.41	14330986.29	13433571.4	14850059.37	12483186.79	13884565.75	12487031.28	13774052.11	13285961.87	14295155.47	12187362.08	14597455.47	14751572.59	13915589.76	12860247.74	12957498.07	11898453.84	12138908.1	9771398.07	13832562.73	13262212.41	7544380.665	7558958.312	16462437.63	13821761.89	36892747.03	33903388.83	28359867.8	28477211.5	41450371.63	39725568.55	41498867.98	37675887.42	46734820.44	44658213.96	596206.6236	434758.7447	857299.9106	532235.6459	553943.6954	8397032.535	8334476.17	8715319.676	8978638.727	8833897.964
dacisteine	7650010.047	7472743.553	7360126.371	9441362.787	6699073.441	6582566.326	4606270.393	4363613.587	8829961.117	6305498.926	7477750.365	5757170.437	4234985.897	3597123	7735390.958	6231036.165	12032848.82	11407151.16	8788301.49	7982067.251	4504172.43	4447548.055	8810706.845	7590229.013	10549665.33	7260430.563	7095600.767	6409932.803	10651214.73	6879106.895	45727560.26	32336013.83	37618096.62	33915232.62	26044337.27	28427765.48	19868363.75	21607997.93	39301071.84	35753684.65	120491.7276	139341.3246	125083.5107	99489.99887	126332.3205	5549029.938	6293889.401	6631729.414	4961972.761	5191153.671
Tributylamine	21923955.91	18406431.18	25990899.85	20987381.56	24733475.83	18842716.07	57676216.94	46317544.6	33693664.58	25841971.21	24407286.32	19692716.57	18743079.29	15564968.97	26365129.84	20719454.27	24622316.82	19067565.13	28776665.85	25300927.72	21156090.95	16628671.36	21405194.29	15704911.31	14460181.01	13161681.23	34251825.9	30978255.21	38649790.57	26966057.61	19912858.38	17772063.91	29863685.58	24694466.08	24964944.88	23972468.5	39700831.46	33580566.82	38701131.02	34683217.39	135162.3007	128949.792	154706.4526	31366.30875	147082.0624	89479.45254	109795.8208	132325.9391	75476.77285	107097.5326
NP-016101	10856390.14	10329977.77	8093076.634	7639408.429	10539288.4	8318603.527	7224145.805	8508906.611	12710843.54	12385819.02	44653968.65	40161891.52	4092870.461	3765346.145	11471694.97	11063147.46	8510318.432	9476166.048	7561539.232	9321961.4	9969454.095	3906766.913	11313995.32	9627946.328	10773305.32	10667648.68	7193688.358	6967868.154	9083529.557	8061861.669	12602116.47	11148154.27	7944174.147	7037257.888	11628385.65	10072590.54	11031289.06	9633713.125	11255154.87	9787854.497	34970.03907	37293.34826	40329.98029	35123.97021	34336.78178	5777394.902	5197058.413	4846229.254	5927843.559	5990808.704
Val-Ser	9129580.105	9028826.702	14271383.11	13276378.68	8545921.409	7235885.899	12226098.85	11326775.58	16906096.88	12318564.7	8312984.358	6653781.338	11364800.36	10579317.11	14402274	12077700.73	10821276.57	10393233.34	11347560.55	9665000.721	13119175.59	11197289.64	8923341.945	7612553.283	13343640.61	12794913.02	8534429.464	7661951.483	11524227.14	9838233.224	22321843.41	30018520.84	25325610.12	23597420.35	33175030.07	34345147.04	30610052.08	28630889.99	41331044.17	42795768.63	154388.7003	146533.3381	172461.7397	114204.8193	99166.5913	9010556.815	9102872.436	8499616.144	8554190.62	8205936.564
tranexamic acid	5773388.536	2918489.385	19237964.53	17704797.27	39660690.51	33462359.24	8705587.998	8398892.241	22502629.12	19568769.6	25413228.7	27765369.74	8584664.292	7882910.579	23361906.17	19830674.78	10755810.73	11214612.68	14826527.7	13381561.42	8119381.149	6440450.819	5832658.38	2202315.86	30210193.18	28377276.05	13266919.31	11903070.52	18455775.01	16016000.87	47681916.13	42384668.86	24514593.55	21929167.47	42433394.83	37731887.13	22888218.65	20866396.77	29732162.66	26833438.96	185144.4022	214880.5417	192413.4635	237915.9461	246916.0275	7840631.728	6950540.298	5300601.425	7668405.487	6932416.519
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid	15409761.7	9360493.724	8638244.175	7323698.277	26463763.69	22360372.19	19929270.59	18135688.63	10585647.01	11704502.05	41276688.94	34172995.19	21933450.65	21595265.31	4124884.203	4297982.996	24335610.33	22618187.44	12814523.61	8891691.301	14772009.96	15699294.29	6209191.65	5669304.288	32473108.3	35349465.34	6091377.507	9757852.127	3447703.425	3222577.934	12163820.76	8592465.026	6044698.643	8219746.627	12037361.75	9801753.108	3904804.47	3994965.894	5535198.791	4798382.345	1858883.394	1040391.647	1805970.91	1536579.302	1718469.942	4384271.043	4295963.755	4712656.826	5387525.077	4699264.222
4-(5-{5-[(2S)-1-(4-Pyridinylmethyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)morpholine	13265947.97	12521298.61	16859860.97	15125353.54	7295474.442	5840753.93	10623761.42	10615267.41	9571651.463	7316081.924	7174321.003	6632739.024	9232411.389	7415385.583	7496994.733	6538269.787	12129943.52	8472408.411	9599141.132	7231633.601	13372820.85	10355420.5	8231188.842	6650423.907	13702605.75	13120921.15	8431264.448	5224692.994	48207134.93	35323930.37	39996113.23	34848789.48	11028366.31	10990189.22	34718681.04	30029852.3	7043071.256	6467309.14	16666734.61	13125898.08	2156705.992	2617853.938	2239720.784	2374302.446	2403420.143	10014061.57	10046759.54	10303799.46	8854763.191	10435140.45
4-Hydroxybenzaldehyde	1219560.219	1231667.485	1306754.99	795804.6978	3777668.109	3723955.83	11753896.09	11648099.72	6616782.382	6385247.73	35954734.63	33743054.87	6053695.749	5211945.801	1257827.67	810255.248	1509788.634	1639355.673	6675355.949	4613462.929	29507128.42	26073729.98	1085249.605	889542.5205	42664213.79	41240667.22	1582546.706	1567776.541	819623.7275	681036.6585	1694017.285	1308041.119	1108420.245	604947.2394	1308823.65	822976.9056	726695.9486	658257.802	15732110.44	13308272.65	670008.5644	505327.9375	919505.7072	523709.1997	668067.0228	3849356.816	3531901.93	4060163.056	4359138.051	4550680.438
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid	3492996.312	3177850.736	9438517.038	8346149.076	6732919.348	6412144.391	4770120.385	4048408.891	5400762.83	5256828.025	3908996.417	3671517.843	7658269.038	6998005.118	3817057.872	3839288.359	4285336.386	5486629.123	4545932.018	4122723.84	8643773.364	7967099.16	3845522.715	3158019.47	6987824.992	9463236.648	5015283.434	5088932.992	9000406.764	7730804.484	35908471.67	28112785.8	17549725.57	16934590.18	47548673.34	46975487.9	20906516.73	18858935.97	19765097.73	18141497.45	44128.1826	52887.54358	43372.58086	49591.02818	37369.23142	4689346.127	4534113.51	4489235.347	4552911.757	4801976.334
N-(4-Methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)butanamide	1435433.748	944200.7316	447442.1579	435241.6159	1378910.038	1138825.975	362727.1818	331452.6333	433578.2666	445931.7869	1875503.19	1289132.473	600272.4067	625105.3451	257798.0655	257759.2568	5152270.604	3504832.254	272747.0044	293330.2622	728430.8784	628431.2002	2706759.809	1616107.872	749101.9098	720686.7966	1492873.513	1435665.416	452492.0257	376239.6698	17438706.1	15181003.15	32606585.66	31751631.28	13137744.72	11508991.07	35368648.35	28638112.93	7237471.244	6067129.529	21043.27841	50286.15687	20116.63943	32067.05847	25242.59841	1234571.565	1138515.551	1171119.347	916245.8369	1264418.605
Benzaldehyde	308687.5366	159285.5618	1438035.938	1652097.509	3702707.494	2805310.744	5140043.763	5285977.649	2551148.31	2185054.167	27284714.38	25987565.89	3311531.881	3048243.027	493254.6354	464963.6795	2062591.497	1700977.994	1716380.373	2077742.457	10963493.04	10805657.34	517008.2566	474761.7848	40691078.61	41919017.03	611903.3051	434514.1892	711355.6402	677920.0707	1447252.425	1442408.145	1053929.767	1034467.243	2139415.949	1658818.578	1173323.413	873511.1991	2576736.493	1272751.1	31265.31067	28763.60691	37294.28006	112960.79	126598.7341	1845529.033	1759722.839	2070550.664	2099419.37	2179935.903
miglustat	4315200.445	4228446.413	11390532.55	10634616.51	3930605.242	3667146.77	5887704.5	5235214.869	7036510.445	5526420.751	3199498.315	2908453.664	5126729.97	4305914.589	6917700.661	4974164.043	5871800.439	5452947.691	5566719.902	5118338.159	5988351.764	5385389.046	4826587.215	4385145.31	8854550.491	8564191.017	4188049.412	4069028.276	12408756.97	10275882	43729048.64	43682324.28	38757547.32	33381856.59	21836989.05	19863600.76	22462302.09	20917222.66	13057513.13	13861352.73	31713.42689	65974.24167	38479.01904	36823.58214	29406.60123	4422680.974	4494034.071	4842726.939	4424607.006	4682418.824
PIVOPRIL	2886589.104	2726881.967	5178038.459	3003797.316	5894540.188	4477536.715	3847925.314	3173203.035	5891038.381	5694311.911	8559432.461	3707452.366	3208200.204	2848253.852	4447704.243	6970828.562	3931916.768	4157324.01	3503505.368	3565880.617	3055132.603	2609656.716	3565555.901	3252292.447	6425702.061	3263942.37	5267918.81	5121448.673	6876543.675	3941476.535	42805298.13	40309301.07	19817625.54	22386215.23	23715975.2	22152287.26	17020148.32	14777910.91	8103812.277	10148549.16	258141.2698	168084.1871	40423.33271	247337.2268	212238.8786	3165379.876	3269049.663	3744200.323	3644010.834	3425278.07
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion	14403851.55	16093276.38	24325008.05	17452740.5	18889454.48	12284988.05	16958091.42	10790325.71	13123317.82	20028595.9	15103356.79	19456667.45	21093507.67	13195721.09	23974646.17	23269665.29	14231273.36	19827857.48	16633324.13	19242027.93	15671438.44	15058660.09	14614720.46	14078081.76	11501975.02	17096498.85	14325603.57	14202219.07	22802233.32	20110115.57	21389186.3	27073993.81	43038212.59	46410988.88	20114254.02	26480207.61	46052121.29	46590763.51	26057750.07	20961450.2	839815.7623	228958.1296	1095329.896	712739.6794	250540.175	14955825.03	15427958.32	15737229.49	14012125.88	14942616.44
NP-000124	7674992.507	4824900.636	14668076.2	13816560.45	17452291.3	15455941.1	7689640.836	4468325.012	12015216.26	10522001.7	16698349.53	12418833.36	6209835.855	6278121.345	8965688.253	8620437.741	11319077.22	10560835.97	6612135.105	6140654.324	12858332.71	10441193.18	7367670.78	6215983.099	15149506.92	13681243.08	16803723.43	16861080.07	16877388.37	13035123.31	38532593.21	34505887.62	15214649.9	12440620.46	46311041.88	48561071.51	32658196.01	29874777.61	19963462.11	18310553.87	343882.2177	108068.7941	424179.5464	431292.7912	511290.9199	6380641.826	6564203.155	6537960.44	5984393.981	6253226.988
Cysteinylcysteine	2334608.579	1771323.689	5187428.159	6554971.588	286671.1821	632355.1295	3854739.267	3971198.476	4442780.25	4005008.783	7450395.933	8516817.527	6527574.334	4984641.097	10581498.48	9937501.078	10773459.8	8553048.572	5514471.749	5112559.019	3522637.433	4227394.062	2771188.437	2346671.515	5383485.479	3944974.65	989910.3993	1063599.828	7189821.698	6762791.638	44382048.85	42197651.44	22926400.32	21919279.87	12305614.99	13276525.02	20482785.59	28892116.74	26076291.5	20737102.92	2769062.308	3462193.083	2198407.995	109603.6371	2962978.356	7788345.702	7435379.8	8959857.732	7484679.551	9695117.521
methoxyresorcinol	13365884.01	13258950.27	21959576	22958837.56	14950445.09	12526118.15	15806064.56	16917326.12	17044234.65	17334786.44	9693869.184	9618644.505	16503105.17	16542219.47	16004043.89	14603882.72	13554643.74	12763828.54	17222242.84	17058681.68	17117610.11	14596069.72	16612127.56	12846521.01	22914987.62	21309938.42	13140339.96	13462936.69	27772559.77	20633429.85	43351446.13	38170447.82	31927739.51	31622025.81	45208343.46	41902507.15	33702455.07	30966716.15	33724626.3	28482856.73	839331.6834	482836.5254	974760.6554	51437.73418	815815.4608	11774456.98	11761238	14887836.76	13253113.56	14662855.38
Theobromine	9837103.776	9282648.694	13616035.36	13463774.86	14231669.5	11506356.21	12438502.57	10878915.24	557861.0634	11253008.09	1034570.795	9169662.888	14734034.83	11864506.01	10717426.47	10875255.72	11011668.27	9307607.404	13815597.19	11153881.02	12838240.59	7049803.719	10881373.73	8712680.24	14300020.33	14019850.96	9254533.998	9068455.875	14133131.35	12659334.5	43894832.82	38470402.96	36288006.08	35034926.9	39559016.75	37267398.84	38296796.61	39017094.58	35586391.94	37258769.75	117412.886	116308.4789	132360.181	176149.5757	120350.2969	8627437.944	8506802.608	9396458.385	10149559.35	9605842.975
Lisofylline	10442151.67	7801704.303	7300593.026	6715655.49	6421688.193	5318290.029	11386550.92	1905815.059	7545255.828	5643182.01	3944997.166	3210498.092	3457157	8668640.948	6428013.19	5265272.481	8938236.448	7853286.449	8356112.116	6109616.745	2884671.336	2270471.819	11304076.78	6260479.814	11998529.11	11199314.87	3560807.286	6679569.861	12022742.67	10403921.93	43192872.77	41363819.82	28659809.99	23595712.34	30569429.39	29091923.25	19222692.88	17597217.94	28848033.57	23579454.31	340172.7537	214699.1764	349194.195	277541.6797	351924.9886	5596658.775	5729688.216	5957403.284	7233386.614	5620335.581
(2E,4E,7E)-2,4,7-Decatrienoic acid	9036147.668	9434686.263	28307001.43	25768830.57	10425269.36	7066479.832	7793957.691	5185935.869	16146631.82	8451088.148	8106398.357	6836269.758	3515248.194	5089123.345	26479893.39	23681327.44	5426606.872	6060045.284	15837938.54	18029972.99	7708061.585	4914767.176	16518925.24	13261955.47	16743904.6	17117383.95	9948712.75	11476500.1	23775177.99	24890275.16	49065656.55	44838065.18	34062913.77	30081276.19	19967899.56	18574990.59	19381225.07	17734891.48	31153511.77	31003593.23	538410.7806	1241050.136	412214.1476	701370.2654	584950.4943	10204523.34	9736457.338	8136103.601	6744845.103	5709263.42
1-(7-Amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-S-methyl-5-thiopentitol	13179032.19	11210866.36	8960583.029	11800610.91	43425017.8	34403136.37	29616167.71	19177061.06	22984325.28	21743131.85	13415270.47	19458738	28025107.86	24481167.35	9307964.67	10079395.11	10621073.4	10856167.9	19000045.91	17065666.96	31080170.1	26978400.82	24389850.85	21225165.51	21003975.42	19084494.64	19644197.48	22136771.04	7470233.954	10119496.61	10275749.62	20367041.82	27755458.92	22381833.91	7508678.447	19611869.29	21794171.5	25826058.56	19730370.18	24164824.73	115043.1017	131037.537	125904.7941	118838.74	117208.4171	14154008.09	13657269.01	12898928.01	14521420.68	13895575.95
(1S,4aS,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	5175918	4630605.877	2440725.078	2162163.282	18473567.58	14665057.18	5313872.35	4861937.766	3003985.59	2683750.37	8889602.069	7833358.372	8106468.148	7334210.891	277112.6749	391665.6601	42373015.92	32556970.49	2076827.126	1746268.625	4935721.792	4133531.631	1172178.778	897077.6114	9305586.02	9102264.795	2330734.897	1999866.823	248792.9831	259131.4602	1589285.719	1226839.604	189517.5408	166286.9708	1483542.239	1411382.109	112020.5768	197717.5295	2522359.806	1822942.224	74803.22825	84275.04211	85397.83375	93865.03674	59934.96422	2301794.476	2421816.612	2378287.492	2186628.506	2178677.756
Cefazolin	506125.7717	577576.0338	397592.9983	325843.6805	10834724.68	9077872.837	606486.8056	1243607.177	445338.1665	501166.6708	348919.25	434782.5209	349814.9129	433301.191	176776.2065	201889.5581	763331.3457	522562.2112	296568.5715	304964.0435	2502462.302	2651139.14	3065800.116	2692582.597	429899.4422	446802.519	2612849.169	2992913.763	439131.9121	384253.7068	1724191.237	1698409.296	7651681.402	6912275.772	44663284.21	39569418.39	8524325.593	6999229.539	1696340.849	2042856.255	26233.61375	27990.42527	29899.89577	25657.62471	25701.59941	2245647.082	2183074.491	2363129.046	1882188.74	2493793.435
2,6-Diamino-7-hydroxynonanedioic acid	7425077.628	7580784.16	9783416.264	9260042.837	7416713.866	6640140.326	11128341.3	9988242.778	13762985.58	10909362.69	9427970.148	8408938.969	9300285.734	8943071.523	10297248.8	8701893.542	9500609.184	8438951.972	12005721.51	9666141.539	10752027.18	9749159.86	7541457.869	6693081.888	11998028.09	11677699.73	5901380.967	5833146.414	9182508.478	8383057.49	29852555.86	28310572.73	21440727.98	21592185.32	27411979.91	28903129.38	27467122.24	23098576.27	38828128.05	37638034.82	39683.97537	74888.51278	62562.53009	44278.78806	41315.53794	5827244.195	5831111.128	5358102.79	5275544.926	5193534.462
Boschnialactone	9912666.395	12554684.61	17757360.14	17088815.81	13672049.76	12723494.76	12916259.47	12262839.82	11727256.33	10582098.87	12834000.46	13219010.09	14315709.06	13593420.3	14372910.03	12872380.11	5428404.993	4832806.615	9643284.872	10904613.38	16969188.74	15988030.22	14001700.07	10765147.43	18679557.81	20074367.62	16290214.76	13640725.13	14491638.65	11624582.41	20883769.29	19094629.87	18685432.88	19415789.76	43060191.44	37571124.77	12214745.96	11130254.86	20355150.22	14706596.62	3133839.996	2903153.6	3319581.222	2359857.071	2054153.247	9926690.698	10203703.86	10959461.74	10856178.27	10417377.01
2-oxo-10-methylthiodecanoic acid	6411457.393	5803316.726	8965864.258	8971096.038	7408086.293	6663540.845	3285324.841	2531829.133	15845028.62	15506632.46	9172066.602	7765965.404	4346142.603	4052979.149	9220020.14	7925450.198	566186.6639	519731.5559	9667773.954	9155600.003	4487610.616	3575503.265	5968028.052	5343155.275	16396933.85	16539679.37	6235505.219	6164969.208	11111686.37	9288160.949	27533719.54	25074965.84	19714031.48	17580708.75	3330324.957	5074010.65	462294.6093	301641.2353	45648769.25	41472947.03	74268.50226	82342.98415	90744.59784	78289.15838	79553.85078	3786882.158	3929445.517	3882138.696	4226350.75	3580879.771
met-arg	8490277.198	7630980.356	16558374.14	18728079.53	27471454.87	24922330.38	40428130.64	35444591.36	32461861.51	25141111.63	15968624.1	12531589.57	16966834.92	15978739.76	12624284.44	11480954.64	9184996.946	9374004.157	15171571.09	12588777.47	28076424.72	22589434.54	21933429.42	17496299.39	31099578.45	29102173.67	14455986.27	13657517.78	1530520.297	1345362.16	15917700.52	16326291.81	17204797.86	13895153.04	45755487.63	47279800.03	7729561.641	5932647.315	31294759.46	28375508.85	31198.38694	28254.56654	40731.61291	28760.89381	30100.53406	8779922.89	8438919.784	7087106.378	7823239.598	8036333.855
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	12733066.12	11869650.75	1051522.127	777492.0044	15885642.67	14813109.12	16551746.54	15523929.06	19157569.76	19533447.65	14631421.53	12698760.31	1802373.11	1815066.098	21822401.04	16078228.45	20205819.35	20007330.51	24469704.72	29033559.84	702721.5631	519136.2902	15017240.64	13093165.94	2299170.559	2076429.771	15637664.43	16497649.86	1303356.02	924867.0916	4075462.173	4583327.14	26472583.52	28225973.9	3529637.852	4582420.345	47873051.31	46308424.26	49431533.13	48360575.79	855041.1232	767888.2832	905962.7501	780816.7041	845389.1916	5976552.317	5937684.474	5997970.87	5859154.787	6078443.422
2360791	6670383.988	5454503.395	3139766.822	2570105.663	5542916.327	5065367.991	5148430.109	4640318.12	7324449.931	5538735.282	8611155.906	8426008.433	11102749.56	9789239.072	2853906.818	2390235.226	17771408.42	15417861.22	8641833.262	7101123.776	5050869.169	3996237.553	2598724.799	2268241.691	10922049.1	11586896.12	2630327.381	1719536.689	3808232.367	3417570.195	42664461.38	39483163.54	33644173.39	32768470.56	28780475.74	27216178.21	22991483.27	19172227.89	30155481.28	25926419.21	29290.0399	111161.4419	154253.7875	29196.92337	121917.3914	5237835.749	5002614.245	5144608.932	4791992.54	5616454.279
1-(3-Furyl)-1,4-pentanediol	28228227.7	27769973.36	34962641.85	34623434.99	27783176.72	20527667.92	30189953.46	32132825.79	35768214.82	39025247.47	12994439.07	11344231.07	12501606.28	12080963.86	11344954.02	8708344.207	9501321.406	10841154.04	13489175.76	13923669.13	37019870.51	32629956.59	42084818.36	32578235.86	36905091	37801955.92	38645569.45	33560345.59	36171841.79	32891712.95	36613374.19	22989044.88	21122299.1	16637195.59	27710441.76	29468065.32	12866041.77	11832103.67	23853423.67	18632475.32	15907982.53	12485194.84	10414031.54	13408984.21	12994378.68	17021440.74	14328877.98	15243814.96	17999432.39	20508611.89
MFCD08277025	7592202.353	7124983.251	11251017.9	11036237.9	21032546.85	18060306.17	10041712.56	9243124.47	15113505.2	12027222.93	5283850.634	4455667.184	6864009.588	6292280.973	6088135.709	5608561.596	4682143.542	4429626.26	8115435.316	7981568.995	13394900.59	11072469.37	10454570.07	8534034.739	15833648.18	15706842.37	3225411.654	3094817.893	11088568.72	9826775.604	15807909.06	14194368.48	11522458.15	11563162.81	43499036.54	45021158.59	16880981.21	16440618.2	32427334	28009216.16	97965.67128	61684.0202	74206.03557	60163.4906	88341.38955	2108602.862	2077032.371	2153125.58	2298070.854	2192617.977
Ala-Thr	15591569.12	19172698.91	14874854.54	12724584.3	24936850.33	29507494.87	19451536.68	20229753.13	24338087.35	19194845.16	631259.3816	647788.1677	10565755.97	22475643.62	12697050.49	736680.8962	33741267.49	31070507.92	13330025.76	1692158.731	22142727.57	26428165.26	869918.8864	4585487.841	35440735.27	34044482.25	11429359.46	16880010.29	11837484.29	11124618.71	33250665.71	36720175.13	28084223.04	20265061.45	30757565.91	31502398.75	32905582.9	32971737.63	33812630.04	32070325.32	77522.0883	179427.1807	203111.0331	109628.9847	89710.02157	20556942.57	18899290.38	17876688.04	16267623.5	19750871.95
Sepiapterin	5245801.385	4781626.811	8367732.894	8303458.641	7333652.08	5396369.694	6168590.928	6565614.786	9481103.529	7256943.739	4311311.266	3652736.607	4748425.953	4101608.771	5475836.465	4271433.237	3933240.941	3701183.251	5025833.287	4453115.907	7895419.255	7137877.073	5348497.428	4680300.811	10229015.3	10521536.88	5412586.883	5814833.326	22927965.12	18123753.06	41354779.32	39124115.9	25590391.77	24110982.35	21861471.76	21697727.24	35615417.25	35517575.8	44922832.54	42569640.8	28013.57289	26680.46623	34024.05919	27260.55006	27486.22176	6283691.757	6127596.779	6515183.442	6578856.621	6764420.681
Dibenzylamine	515435.0957	2407142.472	11522998.3	15970586.97	462789.1473	1373336.711	2550029.668	2479053.756	4782376.384	5264767.593	1924551.699	2403267.301	8758320.428	7795682.703	9929633.863	9409872.963	4152185.551	2235245.359	2663508.426	2740656.481	6722074.633	4793529.263	2026032.597	508157.9123	3370703.437	5325123.72	1620058.341	1525890.887	16891239.94	10140614.01	46046595.75	42353814.08	14495237.37	13524409.35	23627482.21	23296802.89	15717600.7	14527990.12	33168604.44	33443066.31	390485.3372	50876.70512	61629.64506	460479.3309	37174.65033	5271784.329	4576402.004	3389844.583	1271684.039	3252957.763
glutethimide	262937.8607	213673.7952	318943.6184	292128.5407	1655297.798	1711511.714	606751.9815	561984.3415	273675.5549	293231.6185	2646154.628	2675789.166	351406.5298	327387.6787	1442680.774	1153442.119	289227.8708	369556.6712	604190.5452	668444.681	310568.1614	386399.491	247064.5115	218187.4639	314237.4896	334992.9392	1108568.22	935741.7704	1494065.405	1549887.29	40862895.3	38600471.17	43250564.37	37963863.11	6124583.802	7274297.71	3366398.585	2578378.483	10992594.8	9631643.795	30473.09801	27407.76494	37571.83105	27751.11035	30004.03709	2267831.984	2199628.462	2069638.326	2595384.199	2181228.774
VLH	1788660.259	1561749.246	3936709.804	4714053.566	5324201.47	4753687.861	5967350.319	5984028.072	34975582.96	39306980.31	1944584.879	1693845.357	3152868.274	2972218.659	4263586.84	3468449.453	3602827.381	3753794.247	16369687.95	19047842.37	2227597.23	2079033.176	1613515.329	2078544.796	2493345.772	3284595.947	3229877.642	3102893.677	25992489.42	6513171.778	16346287.57	7716984.479	11677135.5	12359880.71	171112793.2	178280767.3	137942099.3	39213613.59	1071854147	1880747113	9461446.717	2643656.835	62207003.96	3466730.86	4860221.858	9757433.767	25682651.96	9757433.767	2805970.935	7684109.773
Gly-thr	13090578.57	14244797.89	25799700.75	25713200.36	18817398.12	19554959.86	19034331.7	18139023.94	19605612.82	21468889.75	25536515.83	25686681.98	17893805.56	19799610.64	18732759.5	19324776.66	17283233.24	17011964.51	17107137.12	18452809.59	20090890.49	18028317.95	14336402.63	12285727.84	23193390.8	24108456.37	10263809.69	13223857.82	27772339.83	24431483.81	35576590.87	35774347.74	41076697.88	41259553.95	31757516.92	36335538.94	34778835.13	35835532	28515050.58	28928963.5	311346.8081	394213.3528	327123.8771	891473.7167	842692.7874	13019810.46	11875132.93	11440485.36	11398974.56	13668612.18
3-Methyl-2,5-piperazinedione	11173865.92	9902275.659	2279232.954	37350713.72	2347228.133	4298422.099	4158234.565	13234890.38	3912689.946	8398145.796	6224418.541	58317501.51	44585871.18	8842866.1	5142809.66	9021761.863	6756505.52	3881777.578	5441027.431	2194553.9	20617555.67	13728772.22	9256190.9	10230152.9	17673644.67	12462634.93	25948900.6	3155642.768	3933079.198	5455890.645	1758045.053	5727753.822	14617518.16	4237548.394	3812596.504	1132044.129	7599892.477	6387338.275	8245022.898	7959430.481	9353096.582	24976145.7	8246460.54	22416975.68	6041661.958	8740643.397	8714964.131	7305125.826	22058537.08	6282054.476
4-Hydroxy-5-methylfuran-3(2H)-one	6233089.606	5785685.179	9708963.974	9567566.883	9311799.125	11550726.14	4031395.05	8721270.977	4645667.643	9619035.827	5695082.728	5296140.468	12268098.88	7222428.185	1483207.419	7792425.838	12450596.43	7086921.541	8229851.047	11522162.32	8289256.153	9704075.586	4803791.051	9353849.474	8019914.294	5649372.001	9992592.989	18215918.02	7275920.347	9973777.936	14702278.7	15886713.88	8850156.321	10606009.4	44687144.63	42209459.13	14151857.08	13066248.93	15145922.23	14052729.71	7132250.679	3216842.262	9523788.617	4848515.037	6503557.424	5887489.635	5765106.365	6627553.018	7696665.568	6569267.933
Captopril	7961782.612	7576662.832	17483956.94	15976336.78	14586789.06	10379567.26	7313015.595	6804775.56	9780538.46	10281024.28	11346237.03	10705279.59	10906566.2	8803837.063	8544217.458	8639369.843	15399846.58	8615264.047	7515866.518	7253548.067	11682473.77	10125218.69	10452809.33	8617428.682	13416761.41	13743877.07	7987779.724	10869448.37	14538627.35	11917510.79	38128304.36	37284686.12	35532760.82	29412636.45	34019060.36	33208116.89	41619758.47	25317303.11	37230661.88	34208004.12	63338.65276	73143.07146	81944.93743	79431.21547	63232.66226	7780617.667	7670865.095	7114932.452	7531283.596	7335764.332
Myrmicacin	8717573.587	8349126.246	15498403.51	15060628.11	38800938.25	36448039.13	17862362.6	16726070.01	6840282.029	5930225.538	25872025.76	22901673.99	22435885.2	21863601.97	14396880.6	13491612.43	8483839.59	9091186.557	6036619.765	5558475.136	17867296.61	15795782.36	7655413.95	7333799.422	11811694.31	11823828.91	20053286.65	21543632.49	12475126.95	11102689.09	18865421.11	14590373.82	42029656.04	40556915.56	28249400.47	27726726.46	23388995.44	20734993.47	11667065.54	10773663.47	284953.8006	298538.3751	223368.6634	227545.3451	363050.0429	8754317.593	7985350.207	7762214.726	7620271.187	9326975.153
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine	7521986.177	6135032.81	5270910.444	4682715.681	4304956.092	6502908.919	10456432.09	6273848.147	12622474.44	14447854.13	22464468.5	20175688.26	6878326.348	3059013.518	6919680.907	8668519.619	11018285.98	11903783.74	5727361.999	6475107.103	6354552.549	4935690.227	16468003.41	8705931.738	21667494.02	20388521.02	3137004.067	3737603.943	5590996.117	6333245.629	19753724.44	32191894.27	40070239.67	22204081.64	11570077.97	10159275.43	11645833.79	32724182.47	17254090.3	27695265.49	117588.2361	187435.3475	182075.5799	151213.8131	129630.0304	10898906.79	14395977.54	16182096.84	15581116.23	9613170.023
N~6~-Acetyl-5-hydroxylysine	6794743.334	6577910.177	8957057.506	8587305.384	5864174.871	6034715.691	10510010.49	9992883.084	11441532.35	9193920.915	12326420.74	10661365.51	11742916.36	11875565.76	13945456.61	12331852.53	13093201.41	12883341.66	10570483.73	9700567.778	9693056.331	8207226.434	7858814.885	6385486.035	7942251.876	7912990.103	2213957.74	2330033.753	10721213.1	8518071.208	19130801.88	20381263.34	29796940.15	29209996.77	26436820.48	29318176.75	32004485.58	31006100.43	39024751.68	34868738.47	106764.0122	132757.9729	162670.2416	112406.4066	124175.5701	2096245.203	2028889.774	1848421.885	1699133.304	1944605.177
NP-005982	3386396.4	3028335.493	9226756.602	8873802.274	13521185	11585016.53	1792230.079	1693963.442	15424199.24	14146563.74	17310900.4	14557806.24	3010501.275	2824633.734	19287255.6	17937181.12	2082898.034	2320264.5	12803506.82	10533799.19	954263.3733	759682.6882	5318918.383	4150441.959	11416892.21	10710817.87	5904737.131	5374136.487	17882337.55	15766374.2	39904313.55	38714666.53	753819.105	727430.8604	2821286.653	2687548.168	983093.246	972967.4267	2609856.602	2173338.73	65392.33224	73808.98679	89797.56027	67200.90679	74087.17867	4461623.378	4509279.398	4463834.461	4262551.738	4402423.019
2-(Hydroxymethyl)-3,5-dimethoxyphenol	13379955.35	14788653.76	13089033.12	13026887.56	20177572.56	22013930.07	25956173.04	9811145.247	18715586.59	15908943.59	28553187.37	25494874.46	9093582.406	8551351.322	13859391.49	13132313.27	16469821.28	9555022.818	16288948.81	13172577.35	10245749.01	15404857.91	10951407.72	10337506.49	11085194.2	12923053.67	11371391.24	19098996.5	13413810.52	12821591.16	39364362.74	33748043.46	24140454.82	24852150.46	44111883.91	45071471.08	37822358.25	36599226	42926339.02	39483451.72	700075.38	1833979.12	954163.9037	2130324.569	2362482.564	7333857.412	6778017.869	7364989.866	8356770.929	8170279.669
N-Acetyl-L-glutamic acid	22411054.29	20540863.02	26119640.96	27153359.3	18548077.06	22664449.77	24086497.72	23851798.32	27931042.66	29152870.86	12891055.63	12318764.07	21412578.7	21551800.41	22257479.24	18791342.94	24299742.49	20933414.73	33015333.9	34401050.79	24531905.45	26273714.47	29936747.45	1442393.778	41213879.15	33993728.81	17472190.42	17106332.21	28052970.47	31927334	27821489.57	31478036.92	5909616.565	1172358.231	32769424.74	34604829.78	10303032.43	25331510.43	20864556.17	15092690.52	78240.38958	80136.4828	182455.5629	79778.57076	149495.1036	26157067.73	25766185.2	25961061.65	30007392.02	26770185.5
EPH	13031982.24	11264748.73	6614913.817	6222799.769	9294801.33	8837985.065	25780756.74	19998681.7	604681.2283	21884862.37	6652161.577	5228827.428	20772912.95	19025744.86	12065886.81	8434287.621	11462982.41	11360061.62	28486322.5	19750783.22	23228357.19	19767685.34	36678870.91	29026560.46	36904773.9	34410950.85	4668135.75	4514396.806	5067819.277	4307760.736	8475449.927	12725904.08	7397734.906	6228512.911	23057736.75	22977038.11	30443724.3	28829012.92	41112432.81	38295119.22	161849.3655	173785.1425	180467.1468	162000.396	161483.5502	7926026.373	7495228.882	6477875.896	7027041.32	7348328.082
7-ketodeoxycholic acid	3056907.092	2788689.169	791899.7993	930507.497	7613473.804	6656950.744	36668192	31721126.7	2274605.09	2339204.386	875021.6735	556613.4329	38040119.16	32260994.5	201881.2652	277583.6622	865744.3821	749494.8252	1248768.27	1083040.604	20900801.05	16669604.86	8387569.382	4580171.965	1836388.213	1568095.633	7569298.108	6556551.044	1663158.599	1073452.913	3680239.028	2368229.819	381202.0528	287316.1684	9610860.441	8137801.084	12419023.94	10320446.27	5509523.9	4893532.966	129682.617	128161.6559	145684.5774	112482.933	112268.5935	4447156.718	4539090.742	4873559.494	4477178.341	4648692.029
N-[(1S)-1-Carboxy-2-methylpropyl]-D-glutamic acid	935284.7326	506398.2938	3393744.077	6094963.036	1563054.829	1103009.894	9719842.189	790484.3653	2452711.949	5076213.087	21002174.47	15412022.46	15913012.22	798237.0184	7948260.181	808989.2069	1341904.873	600136.1522	540297.1052	7293048.017	9934998.461	8598281.339	451273.214	682373.7497	9650412.039	8571401.213	966175.7979	572724.1662	5430472.293	616966.1068	3605321.162	4244903.324	12804530.41	13935002.89	47896392.46	49335812.76	2405865.772	22079312.11	8739876.964	49406428.57	75531.45733	62614.51126	99617.89798	66412.12349	70913.64603	4804790.43	4712125.395	4373861.384	376005.063	340270.9221
N-(3-Methoxybenzoyl)glycine	7508027.215	6310877.055	7908470.223	8197335.922	10223418.33	9340694.975	10846368.39	9877877.289	13319152.67	11257521.52	10973156.41	8636371.361	9903535.892	7622454.91	6711918.006	5404298.116	10007868.35	9805665.389	4542577.475	4074272.559	11689354.04	9262328.065	9696494.325	7482672.432	7777119.679	7779656.834	10368696.72	9378013.967	8685833.662	7273048.955	41905900.61	36162399.73	33278600.68	29155019.39	37062583.87	23077024.09	27807530.8	26544576.6	33177946.49	34197757.61	94877.40513	125896.77	135196.9032	109911.801	104019.1631	4829662.694	4789898.289	4619715.607	5193732.557	4730594.401
Hexylresorcinol	23653931.55	21515052.27	23380224.26	22163054.55	19474774.08	17778279.75	19213706.51	17217127.66	16650388.11	15044231.16	12276531.14	11706670.59	12549775.23	11452333.76	10795107.17	9721544.612	11650697.78	10626094.25	11579797.31	10248558.64	21811547.15	18453557.29	18899870.65	15133177.99	22374529.07	21478248.75	40517442.04	39714740.73	16037452.86	13052322.72	349064.562	254646.1023	11335631.2	307188.4923	218572.7948	273342.1314	598383.5135	335477.4294	221447.7037	284301.1816	3255968.576	13548753.94	14006654.87	14059427.37	13562846.52	18327421.02	18210724.58	19217697.18	19381015.99	19310446.79
DL-2,6-Diaminopimelic acid	31962388.41	34077222.63	14476952.4	24636795.12	24183155.84	29026189.59	15896512.36	19330173.67	21764447.07	19148852.4	21477832.31	31906998.12	20261100.72	22040971.77	15516497.72	18346801.33	33393830.39	30698887.28	26132669.04	23990263.06	28566998.51	26123809.19	33216279.29	29935197.85	41667178.28	36962259.11	11217640.75	16650923.43	11509404.37	15689576.54	11721899.6	5928844.659	26815911.61	19293650.3	3740604.587	1532881.668	32647689.98	32660883.57	11722312.56	3478226.637	105660.078	124349.5402	70279.70733	249608.2222	86257.4624	19433950.77	17766820.62	17224217.3	16039493.36	19736464.11
nequinate	7146973.985	6189953.64	20239032.49	24171346.17	9136469.465	7372902.116	9022865.511	8725029.121	16250676.64	7779619.809	18522208.91	11544080.76	8871365.268	7262852.618	4327827.641	8765002.122	6576341.798	7422362.614	6126470.347	9022873.283	10528843.37	10536213.79	4531293.986	4893799.429	15721228.3	10294206.81	8276041.13	9087964.079	16633727.88	21361121.58	29020055.52	38533208.39	22640019.48	23324273.05	16080566.83	17862840.7	16782666.24	21965646.97	17311424.97	13068630.6	75398.21536	68775.96646	90164.22305	69056.25702	74047.96039	7749497.892	7846949.199	7004582.555	6277752.626	7009345.91
N2-Succinyl-L-glutamic acid 5-semialdehyde	33709493.39	39749895.97	17032759.78	17601679.42	21223824.31	20330872.14	21023116.21	22631267.04	20854568.75	33201135.4	28049686.43	28683837.27	13149695.76	13160217.91	28075196.01	34061938.31	24878084.64	30444877.77	18444434.65	32079694.12	18801785.13	15760300.65	27440449.67	29972744.09	19871864.86	27900487.25	14381716.75	18723920.94	18342916.95	23410144.42	26835489.14	24706680.18	25183105.22	18949392.16	14398697.6	14766710.62	22065146.55	36393041.51	6599754.359	15642308.45	204999.7864	198785.4572	201601.1318	188289.7214	210965.9936	15391887.11	20387959.25	24616085.5	17723820.16	14641663.02
2459	6302843.935	4728711.534	10203290.78	9493575.642	8855050.222	6619828.87	7209354.371	5232997.199	7364837.299	6615682.523	8192756.606	6783693.309	7769887.251	6458048.3	7296826.168	7317388.639	14563492.55	9185019.417	8538162.016	7790504.252	8770386.497	6244452.762	6513888.933	4713091.155	11021834.15	10487224.9	7763950.337	5417452.456	9589531.453	9688316.827	35126089.49	40203687.39	11389940.53	10322980.76	20077268.11	20677617.84	22657850.18	17473255.91	19853783.73	16822972.97	2761162.797	2290381.357	972350.8065	3343979.197	1066451.611	4707278.253	4461930.126	4046420.59	4520522.811	4505237.115
N-Acetyl-L-aspartic acid	23366543.84	17788365.91	19337655.22	24450984.29	25992300.45	26214741.84	30671546.36	28895818.17	37010093.07	35021430.19	17296132.73	15310644.89	21111849.41	22499667.18	38735531.82	36886307.84	31086354.74	33411824.23	35277778.26	30880007.03	24238491.46	31849904.09	31978427.4	28770381.23	27071113.86	34608264.92	23121448.35	20790450.05	28514214.6	34161354.72	19564551.25	15787686.21	22836772.75	24114794.91	24908626.93	23348573.42	32554458.3	12396379.93	30399332.86	29812206.22	1375842.477	1020559.235	1102420.843	632164.7389	1225889.982	19472395.23	19013662.3	24049988.59	27220948.71	24476652.02
IBMX	3128730.34	3056427.636	9894535.143	8641877.657	3639282.979	3012539.75	3670139.7	4698487.09	9325049.049	7899749.214	2468624.903	2116585.616	7944269.307	7182756.437	3763138.005	2702990.799	3884786.163	4329403.912	5161394.294	4493835.606	9936410.607	8150466.658	5028906.913	4646016.666	13975466.61	13650597.64	2948819.497	3132117.177	11786280.04	8369935.607	38980134.63	35542275.11	17016304.22	14850556.8	26611749.41	25372500.24	16921764.45	16627906.19	32324706.65	32029334.06	246028.468	250040.7235	268674.7769	273255.6483	250113.5635	4309901.909	4314472.448	4520280.276	4235744.998	4510481.076
MFCD00272697	9466128.487	7320346.325	16163391.37	14321644.2	12620948.87	10609629.46	13111635.01	12358345.1	15242871.11	12549915.41	12845659.79	10066455.34	14013835.45	12873849.9	10974572.19	9946572.731	12123849.06	10940650.51	12040562.8	10890855.49	11478598.26	10961439.09	9590584.345	8813379.003	12229420.26	12873309.82	9638892.875	9696101.653	17528544.91	14576774.71	34117258.08	34408353.4	26921538.81	25651956.89	28142085.65	27510686.59	42212965.84	40439523.25	30855569.47	32064750.14	31718.94384	28233.47685	40177.77149	30041.46142	31310.23939	9134413.479	8645923.496	8653121.577	9816847.584	9505837.314
gln-lys	14089080.49	11352359.21	7031926.571	6655171.332	7666074.347	6800732.494	7210703.094	6600744.823	11022225.11	9301285.899	10306864.65	9185953.724	7610233.939	6864290.028	1176203.61	1052175.844	7385552.807	5927256.528	4579208.629	3977634.625	23862356.12	20339579.32	5475638.021	4039681.885	31706480.21	27411973.44	8317519.4	7911260.068	2918897.424	2329794.765	4086150.705	3780376.418	2644127.573	2401551.795	21916674.09	21127314.77	10220368.97	10112708.67	45203944.58	36556489.32	124803.4573	44212.11331	104159.6676	109919.7277	72825.20059	8687877.048	8604610.524	8096265.645	8227725.178	8403735.973
Tegaserod	16683683.42	15464004.68	18270128.12	15947658.81	13965884.41	11657252.3	14089527.68	12186200.23	20339655.18	16126804.1	8787936.469	8652909.014	5365721.236	4721006.827	16117894.64	14131978.78	23982155.64	23215484.13	10753349.68	8814539.077	13549082.16	11559869.67	15447145.37	12547542.86	15406115.45	14877611.67	12258871.29	12994949.87	22228560.78	19519844.66	804094.7704	38846123.7	7183174.757	8009226.601	510133.6323	408939.0103	846096.6774	828334.1581	853347.2336	541339.7457	5730368.611	6187569.554	5432336.66	6410666.526	6001350.456	11877292.8	12528982.32	11755148.73	11195322.65	10432916.83
L-coprine	20083326.39	20364569.89	24925886.38	34545997.46	26445213.42	27532288.97	20921233.49	26908437.77	30620848.17	24106852.44	29250841.26	31213100.62	23558013.18	27990422.61	36740582.38	36841132.48	24478797.08	21052777.52	21853113.29	20527956.37	25070763.02	30602630.49	24495933.87	11299514.82	24812814.15	23106566.24	25140122.67	27378915.78	39192307.89	37767294.92	33672983.07	35837074.06	24987346.81	25275772.64	40410373.12	41100201.48	20891515.03	17273057.5	20989798.67	33769779.53	479706.9587	350275.6659	478403.1414	395775.5634	282777.7828	23402979.05	24223263.4	26415530.06	26206281.2	24399881.34
NP-003459	29029380.61	22995164.14	27389961.27	23960725.63	20859094.06	22460656.76	22006826.9	21393705.46	29959259.68	24205222.41	21549269.67	24287054.27	15866193.32	16174019.39	14190841.45	14810391.43	22446953.32	17424012.03	17543100.27	16283479.53	36394836.87	34066160.63	38937587.76	36233037.45	34145140.37	32736812.02	29901162.62	28293452.42	28456285.76	26080779.01	15411222.96	14621078.57	12299761.42	11262984.11	14423374.71	13924642.73	10200478.96	9428237.172	10701874.46	9740703.467	9632449.201	10092010.44	7542028.097	10210339.21	9911692.107	12618706.48	11849079.66	10822708.77	10771297.87	12345785.33
3-[(2-Isopropyl-5-methylcyclohexyl)oxy]propane-1,2-diol	18225890.01	12826505.01	20475553.91	20078397.77	12952441.39	11472493.42	14558914.41	13343646.25	13076000.62	11629522.47	8643527.63	7450338.351	10027485.14	8182041.652	8202550.474	7164102.608	8022861.461	5073896.245	8479107.509	7510073.679	18543628.81	14335789.86	11768003.81	9348468.43	19981202.52	19820334.87	39078470.97	38361809	13940294.39	10434286.4	6898517.027	5099665.3	6354362.688	6543751.78	7231093.848	5853551.223	5848298.609	4820002.635	5736744.212	5044698.474	8340370.017	8019598.346	6641033.319	8529157.194	7624827.558	14676748.89	13780039.33	13031844.02	15028136.75	14794413.77
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)	9334315.661	9917499.621	9542348.3	9500227.614	9715398.225	9021314.617	9732267.438	10138824.94	9001833.243	7756846.485	8553845.578	8915090.272	9175534.151	9772620.825	8824656.223	8419818.561	8974393.642	8874917.729	13340265.65	13081919.27	9538036.301	9501885.132	8867160.934	8611994.158	9944345.744	10685820.74	38614952.47	38581978.59	7464557.813	7981658.668	10703184.28	11590672.27	10078772.68	9677483.833	11020532.16	11295146.97	11344611.47	11113587.74	14479654.52	13390898.48	7522914.23	7479881.353	7532911.095	7730575.947	7794289.12	13637414.05	13753193.75	14645777.44	13881497.38	14430960.67
N,N'-Di(2,3-butadien-1-yl)-1,4-butanediamine	3740869.486	2972430.588	2125808.281	1987539.634	5332120.611	4048258.961	4160180.61	3030526.685	14541760.38	10485329.07	2316209.354	1963611.29	3740249.843	3084580.35	4588645.159	3505158.757	2855514.433	1982213.951	11728498.66	9238821.298	3095963.611	2367602.152	4766917.122	3270689.914	8741183.693	7266205.613	4369928.351	3758452.556	2600484.525	1945078.238	2745037.701	2195929.16	9002302.452	7731459.689	12172931.54	12741848.64	8665396.826	7451621.218	45374442.21	39291208.58	35347.26307	31304.2019	41906.80462	30349.95767	30455.26123	1398124.674	1346222.565	1286219.809	1299524.293	1408201.564
3-Indoleacetamide	8998144.568	7290696.483	28958696.45	18206862.3	15657102.36	10832411.92	10297320.65	13681701.66	13724435.64	11408402.57	10112970.87	10000254.63	17724935.62	13638552.89	12091074.87	9206833.175	7924157.012	10482251.95	11039269.34	12087922.08	22297612.41	14955946.45	7749430.635	6854445.007	15252120.25	18460442.26	10132101.37	8109862.867	13824238.79	10424057.57	29176109.7	28195708.84	28964252.43	25170146.03	32118886.09	29086022.18	23558313.66	19409837.2	34389659.17	29190643.77	133795.0282	123377.3662	161456.9878	101161.5171	95253.03084	10031083.85	8380162.049	6315272.064	6811052.625	9045315.637
2420	5206466.225	4368589.259	18081595.96	15041508.09	3515425.171	3037964.885	6488922.279	6584089.132	8367657.337	8019659.652	2930966.846	3652338.301	8678520.959	6377416.409	13157717.54	11635577	3813332.021	3732199.105	5374955	5331488.432	8077852.987	6872115.047	3896158.065	3387618.092	7356459.957	7028459.089	3109119.885	2718376.149	26781377.52	20657332.01	37632188.5	36519478.5	10728728.57	11007673.7	19582135.46	19818191.45	14366742.56	13561605.43	22951596.14	21290327.68	680756.149	655166.2705	728353.1279	718799.4823	723005.4745	4607104.151	4553444.915	4367150.369	4769162.219	4472448.226
7α-Hydroxy-3-oxo-4-cholen-24-oic acid	3460993.194	2997587.408	803224.3968	977545.2895	3681717.519	3035095.345	32410716.84	27756444.83	4658706.619	4143963.776	556350.3974	323640.9209	33420136.53	28358243.03	363506.1649	247329.2373	985249.4152	1098244.187	1503965.807	1225683.397	18015162.78	14467419.6	7524724.076	3005852.347	3310635.685	2505424.61	4194257.002	4458594.867	1193999.242	805891.8042	9631588.369	8214344.515	1014902.307	795243.1493	26530720.97	23019205.03	43475194.93	35469597.3	22308717.54	19433882.1	60794.12485	61673.77383	52658.21703	60822.89439	47071.07277	6365969.59	6515210.555	6840538.808	6121076.619	6552693.645
3-Hydroxyphenylacetic acid	3627624.401	4058048.341	4440698.527	4905712.399	6115970.663	8395619.359	4034965.245	3919207.069	4461237.265	4945057.594	8893891.017	9210412.299	4302573.17	3938352.846	2648280.259	1895319.995	6378704.638	8041426.927	3940334.5	4023191.409	6546062.077	5526624.036	2901089.793	2865781.596	3885773.64	3980895.464	5259960.053	6498453.779	4572813.093	4416343.147	29606686.39	29134911.66	22635211.86	18939682.82	29269012.56	42104041.05	15291742.66	12377609.21	19357719.54	18156979.97	679084.8769	476547.481	947687.9405	580784.0371	664611.4634	4569501.573	5573346.375	7210110.964	4838716.908	5080514.115
DL-Cerulenin	4608135.561	5005268.446	3635483.064	4425183.241	9347989.163	8646532.091	4910795.808	5047851.019	4581920.295	4427125.361	6001701.555	4654896.312	5118589.83	4509954.856	5179819.843	4693045.913	2483485.916	2781007.315	3493012.549	3130322.37	6761104.861	4065296.704	5525905.79	3499692.776	5035301.773	6164343.298	7371856.366	7237594.746	3712589.274	2878930.405	11623889.92	10928177.83	12649758.81	11044084.77	19932907.18	20115865.8	10370596.39	8913996.276	37526807.22	35004092.77	50755.93801	78674.34569	58657.82425	54065.65708	57020.27952	5211613.224	4831986.54	4327841.327	4765840.495	5071719.189
Lipoamide	10899964.77	9650081.176	14999413	13468114.34	10515673.78	10093555.97	15306123.39	13802307.05	17700795.65	17907830.02	7246232.721	9143263.675	13799229.42	13634339.5	11130749.41	2316669.694	16033968.73	12892061.64	13828623.28	12630833.63	14500779.5	12412988.29	12412179.35	9230474.234	12643511.69	13177602.54	7139978.522	7343740.177	11421147.87	10746659.93	16459386.49	14685235.3	22431153.86	21865786.85	16005478.89	19585798.12	40415424.71	36074950.41	2694445.708	12728474.96	348012.4128	197048.6667	183235.7414	304258.7589	153107.3011	7919325.439	8234582.77	8191623.174	7994834.394	7581470.55
Oxaceprol	3568049.772	1929009.784	3392252.134	3156485.334	3841504.623	4247066.171	2504831.244	3289726.015	5173829.497	2489264.47	4484671.753	3803049.154	2477613.246	3157448.883	3570958.07	2391995.26	3240209.424	3870562.753	5770976.501	4028088.936	2501329.918	1868273.077	839832.0741	754400.7604	4502966.61	4381271.196	3289567.254	4859872.025	5992286.653	3099971.719	30461771.99	17014692.75	40920754.36	22655982.41	17544964.29	26325407.22	16641288.45	18393753.44	17745636.47	22338765.59	172913.0336	125775.8531	101312.3947	169167.9306	178479.1687	3504275.436	2138434.542	4688286.391	4229804.609	6242615.411
Leucyltyrosine	6344551.336	7268510.036	3350702.327	3378231.084	6258552.386	4850167.055	20920753.35	17823108.89	9026395.052	7812293.135	7748549.527	6722940.507	10434475.07	10181178.69	2465027.337	1822580.254	12444182.08	10464735.1	5362750.449	4389514.201	33614898.16	29460002.2	7930787.624	6264727.463	5647890.758	5692572.777	10295431.31	10537154.1	843915.7996	684113.0874	6590611.536	6834144.554	803709.8814	353916.0379	2906597.688	3004343.291	11662476.46	1089913.977	5343991.789	5746965.789	43529.30549	39410.10295	47299.5916	24772.49988	36149.45993	5837491.678	5824358.197	5865389.827	6069897.166	5849011.444
2-Amino-3-(1H-imidazol-4-yl)propanal	3722274.376	5001526.523	10585752.48	10520832.33	8547183.283	8744383.692	7585391.421	7076437.982	10340336.66	7697702.31	6298327.925	8352725.789	6327345.584	4449701.414	8089517.867	6217034.425	6846324.178	5177671.762	7844468.043	5189766.679	8231385.379	6523174.505	6194597.301	5202916.044	8328514.134	7516946.091	6259944.6	5739026.023	9501897.215	9977859.06	30251263.23	29409855.17	16771246.11	21672279.7	37077001.13	39511086.41	22541253.79	21682868.84	25797163.04	19149179.58	1412179.019	622940.47	1214283.005	2173672.917	1082226.18	4988680.899	4823157.44	4833425.509	4557939.039	5181826.9
cis-2-Carboxycyclohexyl-acetic acid	18329147.25	6066856.2	8550602.554	8588944.81	15938303.24	14827773.94	16347833	2682965.305	4156562.928	15459604.03	7797187.597	7372931.716	12401609.75	10904764	10671020.65	34264808.71	12181887.69	2220036.63	3633621.5	16158355.6	7345012.2	6585479.675	1705109.61	18409702.28	9985333.427	2038003.77	8931758.824	41159038.47	3398192.839	9379716.285	12385329.83	16856775.7	9289483.508	16739215.32	22652773.68	47137941.77	21414056.6	21900443.22	26172673.44	33865119.96	1304619	793414.9733	5107969.586	924193.8873	11155051.57	21074009.97	21456675.45	19837251.67	29881054.33	16060776.28
tetrahydro-2,5-dimethyl-2H-pyranmethanol	5671558.968	9722458.802	5549041.646	11028096.58	5581978.352	15895953.17	5491764.67	7531334.765	4562183.385	9597008.165	3506549.576	3973548.198	2697459.6	2045220.537	1856194.687	7801686.601	3174164.278	11856779.83	2119667.1	15498786.76	6020202.522	6527780.788	5017934.926	10976230.01	7732638.401	16058419.82	6397750.629	14334858.46	6572861.228	19446335.41	5771070.104	6544535.203	4357598.539	12135473.18	3813188.152	10750086.94	7633356.934	10697196.47	2201433.164	16074288.98	5791022.406	10751854.72	5199873.46	5246279.981	5374715.581	31183669.17	31049560.52	34639671.55	37487573.42	34818395.5
5-Pentyl-1,4-dioxan-2-one	4468695.553	3963692.038	11545312.25	10771951.06	13400309.79	11104959.4	7249182.968	9781215.727	9674727.298	7933189.388	10072665.53	8786851.028	10681576.48	8952177.53	8125349.566	4534692.378	8970524.721	7693921.707	7461987.87	7181513.456	10622209.65	5813915.308	5624269.038	3984589.196	11672425.54	10403164.14	9246733.083	6853206.574	11904395.21	11360479.69	29082056.08	29819921.48	17514026.59	17721511.48	32189761.97	27719590.87	39651294.56	22508127.03	32299993.1	24179617.49	1513003.48	1208866.69	487185.3289	1435813.277	977763.445	4945995.853	5505277.576	5734943.662	4734820.979	4658953.043
10-HDA	7659792.747	8320686.736	6160747.409	6685927.366	5003976.98	4326947.262	3375967.997	3339374.69	8163351.116	7261824.691	14271515.14	11374483.24	5804427.915	6289649.687	6752391.548	6120406.615	9130827.273	7689326.84	4840213.08	2178333.922	6497878.009	5345194.443	5497207.399	6048038.73	9442016.533	9375881.063	3677220.028	2544127.185	7272335.895	16654487.63	24268902.27	32254011.01	19532845	11725533.91	11231417.27	3552481.679	30938711.68	28478367.97	20561087.2	10531225.83	70750.113	951445.044	82992.44803	159549.6617	512342.7324	7756517.196	7066128.504	4131835.706	3984755.876	3409134.997
5-Isopropyl-2-methyl-2-cyclohexen-1-one	12452425.09	10105610.36	7246746.735	9218446.599	23132946.19	19023805.1	10472582.95	12390992.87	9859626.286	10553248.04	27372305.59	25855939.51	10695425.19	11473770.14	2739382.16	2310639.866	18148275.98	17560426.83	9757329.988	9406516.546	14314305.85	10441230.19	8745885.224	7735553.449	23449030.05	22648736.77	14010940.15	12915571.59	10142731.29	8129484.023	23088527.91	14356974.59	38048266.97	33575443.96	14711679.31	12804197.16	9434973.753	13115283.75	15902446.97	10683632.08	487296.9018	101319.6152	495900.6053	445787.2623	429805.0624	6811754.673	6693540.505	6767755.59	6844406.101	6984634.977
meprobamate	3523118.539	3646288.151	7140542.756	6356651.464	5514979.621	4290670.491	5468577.749	4877820.205	7919321.904	7573130.321	8315586.401	6973961.036	5928616.749	5633271.461	7638687.532	5773424.689	6949256.688	5856415.965	6824557.627	6346423.065	6969370.715	5517727.792	4103087.16	4521142.169	8922454.307	8167249.835	3951081.281	3082035.606	9611881.22	8011944.083	22368067.68	24029430.63	18527193.49	17486538.28	25308717.93	22337647.03	22824322.08	19783425.08	37260997	35110217.02	41323.11266	47423.14966	44329.11911	72861.84316	78828.20866	2573725.885	2764200.549	3402795.579	2753884.064	3015751.969
1-O-[2-(Methylamino)benzoyl]-beta-D-glucopyranose	6716820.613	5920738.237	12136693.11	6109106.924	9339904.311	7297435.985	6904669.225	4250280.854	1865885.31	1448505.543	1504115.041	504402.796	3455042.942	6693393.346	5375916.212	6023482.703	18640579.08	10697195.29	10102431.85	11667094.5	2006195.844	1663938.293	771367.7967	473553.1821	1292729.246	649415.0595	713939.168	6966941.421	16831281.99	14492459.76	41030388.51	36155280.56	38664390.94	37052814.15	28255381.43	27192281.6	63934734.64	61240452.73	39101869.94	45345777.05	108765.4781	47285.9286	206207.2911	57487.34453	73997.98959	6863984.485	1823980.904	6252565.105	6975774.696	752264.3667
moroxydine	15971411.59	15576812.98	12531350.44	15133098.56	33024069.88	30331148.3	27540957.42	25530386.43	32993679.91	31992920.27	33128761.75	33288794.53	21780106.16	22920028.5	14380425.63	13051874.71	25825428.81	24864298.83	28050292.5	21776163.84	18632907.5	18364103.67	15053416.45	13269764.12	31680499.6	30099550.51	14864677.98	16520698.89	20816790.86	16973303.04	20403630.01	20237730.02	15482791.54	18712534.12	31205142.54	34086884.55	19947136.46	16877530.43	25697940.07	26906447.26	203718.147	402071.5066	544455.3053	447532.4468	205937.6067	12900985.63	14892945.6	13790079.4	12640286.83	10221579.11
Pivagabine	23867831.61	24627243.24	11835634.87	12795912.05	16773924.07	15791605.94	12721597.54	13738944.68	13550564.2	12287467.05	19357226.34	18306431.24	13951418.37	13757199.42	12090462.65	12550540.73	16333344.97	15300932.49	12073887.73	13321954.11	14569141.13	13601647.35	16614633.73	14849804.61	16620283.05	13438053.18	14493464.1	13319519.04	35835291.9	32778167.71	18251145.71	17406441.67	11282336.42	10812319	22175892.89	21670725.31	20201791.94	22019018.27	22085206.63	23473445.29	12327850.63	10937943.65	9583740.94	12945199.39	12853584.38	15117221.88	14700048.17	14746553.27	15403573.89	15692315
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid	7109390.475	6364427.193	12269627.28	12280650.43	6985665.575	5772282.918	10267325.89	8984282.655	15563667.34	12463059.4	6600169.851	5990082.118	9359282.231	8211912.509	9127924.104	7630840.125	9556005.03	8757470.846	9159112.398	7854090.16	14918014.13	11704957.82	6648529.362	5800063.635	11357451.28	10419859.32	6736247.138	6166858.362	8790516.018	9186236.203	18939748.26	17799922.43	11794302.97	10317881.87	36259066	31566125.2	22707741.83	24437770.16	34883789.55	39224142.43	181494.9216	201812.6415	98668.42892	62679.35171	158503.2642	5535811.797	5440793.958	6209148.129	5497321.42	6338309.664
DL-Glutamic acid	4895437.622	3948436.014	12410154.4	11847248.63	6462135.5	5641041.266	8337907.532	7704625.239	8294013.877	5845300.65	6190898.099	5538565.151	7821548.816	7589067.563	8272742.107	8262181.008	4789468.238	4150091.011	5958993.053	4948300.385	11239779.14	8333223.342	4851291.98	4064120.36	9599516.265	10197019.45	5410189.732	4879911.113	14847189.74	13085536.27	36728600.71	35585533.22	23236964.04	23359310.13	33523396.68	32465637.65	19301015.02	17752817.01	33952115.93	33494215.08	441357.8031	121626.8085	132574.1223	336499.1085	397544.2035	4966048.139	4408788.713	5070526.15	5880440.731	6220841.325
quinbolone	3446228.212	3044251.564	518706.8557	462211.6782	987710.3968	963271.0406	1123264.807	938130.2002	5479703.736	4869107.307	115537.568	156974.4095	154741.3617	310607.176	105274.8159	104942.8125	518601.3642	547307.1611	3884898.962	3361624.443	1648234.685	1291309.079	5954331.409	4776054.355	2961809.206	2712521.352	1409097.653	1510329.057	1363875.501	1097027.683	12255055.24	11138184.82	1375510.531	1055814.029	31652539.7	28683889.23	39619924.01	35771038.52	20255892.93	18402454.22	96588.27789	108098.9213	102434.3794	102950.7553	99737.73498	3394389.997	3289205.615	3345653.669	3389221.465	3539616.445
vanillylamin	10450747.81	9076833.986	32970491	29292257.83	13654846.07	11577290.04	14558464.73	12922280.16	17925579.98	15334585.89	11239610.79	9943802.234	24785495.37	22168119.91	15538439.02	13477824.28	11184985.18	10484728.24	13660541.74	12739402.76	26498139.09	22675180.87	10645367.39	9271016.073	25323455.99	26166039.38	9108546.249	10209457.3	34623914.47	28809544.67	27084020.41	27274148.62	32429581.63	31230581.82	26784707.16	23663544.32	19590633.26	17088282.16	38572258.29	36245149.83	175958.6337	92445.25793	67458.11432	146812.7226	91594.77703	11611724.37	11601274.5	11390915.91	11483168.04	11432393.13
N-(3-Hydroxy-4-methoxybenzoyl)glycine	1299255.635	851123.0858	2180301.574	1251456.395	756489.77	1287074.531	1937472.961	3028747.943	2764539.804	1719202.484	3232317.349	1048812.321	828000.511	715706.8492	1254252.54	1789910.919	3181670.882	3077335.188	742275.4147	902443.6083	2403383.332	2735660.321	2711552.559	2625015.398	1017181.277	1432596.178	1267814.629	1586606.518	2040273.389	1050807.912	3045735.604	2894961.658	35803329.97	22307722.89	2177981.871	1518764.348	16736363.92	15036635.72	1944678.625	1861850.384	197062.6212	303982.0887	164643.7538	115034.2677	110013.3266	3081997.998	2635250.633	1875094.861	3151360.735	2750693.421
(-)-isopiperitenone	6549314.74	7003168.716	8477166.894	8962318.48	15871992.58	14602314.63	7815683.207	7838885.57	10398419.23	9526218.341	16460626.35	12737992.55	10983348.26	9990833.134	4584224.66	4578068.914	9851502.436	9349925.817	10465544.68	10694491.5	10625999.09	8820986.607	10315645.95	8557545.208	15111427.12	13379530.47	6256973.494	8462674.616	10714219.3	9686046.144	35732775.3	32185173.21	23432507.62	23564418.39	24869031.05	23202632.16	28138465.31	24945731.36	22313145.35	21634399.3	433645.8028	414352.7509	373863.5337	441028.1365	327231.8482	7736165.315	7810142.45	8190297.698	8737542.03	7978420.769
2-Ethyl-4,5-dimethylthiazole	20255605.38	18802334.04	11836624.84	11231973.29	19181205.32	16720070.11	11305290.15	10422890.39	20606064.58	14014716.91	23499909.68	19958182.89	11854358.25	10500757.43	11533444.07	9686292.334	12835264.25	13260253.31	19366283.83	16529240.97	9821720.709	8729695.04	19055046.48	15742721.84	16412560.3	14567115.56	12599918.5	12535797.93	9346191.855	7179565.444	32285947.8	29880167.53	36300941.89	33238556.49	18591270.89	17164077.54	25693534.03	22274659.1	26835294.89	22560472.41	3727235.239	3955930.125	3330013.794	4348690.53	4104946.493	9087765.664	8930935.534	9028512.185	9029218.308	9340356.022
NP-011223	22422310.37	19309747.02	15211280.18	12972863.41	13771998.39	13408117.64	20969536.87	23044086.17	25612007.23	25345314.37	13267335.72	12264813.18	12190011.79	11448512.7	24821921.6	25772502.72	17834714.23	15646692.1	24182327.15	25250484.49	13010775.15	9999715.811	20891632.83	18807324.97	17329150.39	16448802.84	13503356.29	13458006.14	15588377.8	14196051.52	32960883.82	23501425	18047158.78	14943760.08	32015122.08	33954592.44	27349753.99	26373034.23	39197827.49	38997469.67	857175.9204	700650.9531	834925.4743	785258.865	776078.5635	8686315.766	9974781.546	11576050	9089953.529	8934980.764
Benzenepentol	10433746.17	9801110.382	11856890.01	9649168.738	9591532.243	7963168.903	5548638.064	4394509.442	12977293.08	11252149.91	7462221.792	6389194.351	6140420.177	5750119.745	6650477.978	6314047.429	11515320.74	11024655.4	14454005.27	13340369.12	6139526.238	6756340.043	14339870.57	12546353.55	13417283.92	12883880.96	5883610.685	6263562.59	10266579.06	9680353.447	16195560.66	15280022.31	16234141.68	15499429.95	9845481.409	13512280.56	36092059.09	31990894.78	16468867.81	16054609.67	311181.1593	146521.3296	355291.046	258765.5016	326037.1751	6147853.377	5814892.791	6543303.573	4914569.972	7209235.061
3H-Cyclodeca[b]furan-2-one, 4,9-dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a-octahydro-	7228068.365	6151564.655	15729108.4	15712967.36	7761422.043	6992209.283	8774510.356	9364871.306	10685884.57	9070877.296	7237449.911	6712366.652	14019666.38	13194599.18	7519709.369	7337341.918	7027832.019	6059798.674	9617064.318	10521831.39	14338165.64	12750163.47	7085845.814	7018656.829	14422436.98	15423844.07	5682821.471	7236215.065	16996571.08	14630815.11	34577571.76	31558708.72	28634793.72	27067272.53	37034453.36	35859553.59	21864241.98	19644916.44	25502827.88	23057029.2	335094.1599	286146.3999	43388.86701	280188.1422	296896.0262	6929008.712	6742509.805	7156502.95	7188496.022	7419772.045
trans-Zeatin	8275325.74	10890006.87	8409514.397	9352496.796	10998014.09	8182959.876	6378072.099	6692678.929	10977898.73	15385958.17	10295875.57	10556242.44	5881034.378	5054093.559	7890857.869	6642340.035	12972676.17	11389119.59	6902915.648	11108022.94	6146199.76	6951693.594	13252313.11	12489385.85	9484501.483	10159741.89	11447193.5	11719555.2	12580324.4	11001883.02	31668166.4	30170342.7	36488522.87	33890105.37	1862713.606	1820523.196	19929770.23	22505739.28	2575427.899	16312208.97	87462.33487	82430.48804	323877.7728	83112.04692	85212.5728	8536376.575	8971605.445	7386109.259	7018131.184	6786527.943
eucommiol	6668750.661	5918968.747	8924605.374	8150909.914	7445153.231	6019571.247	6468519.489	5409775.694	9293692.388	6368806.836	5089460.769	4104907.945	6149708.381	6706639.379	6542889.344	5867131.226	9364591.71	7631468.164	6515604.176	6724224.097	9438577.705	7021505.821	9211925.406	7599177.654	9737668.48	9569659.903	6168738.796	5919016.566	9050748.669	7751337.251	21561081.72	21046616.17	35513250.12	26581484.83	30592492.9	22651628.85	26569026.91	23322882.46	20828484.05	19553333.97	156137.1458	131026.8621	171770.4434	168111.6997	128149.4221	5545069.664	5780788.272	6014978.156	5070006.714	5533680.164
COSMENE	2749378.453	3121340.717	4770476.797	5252550.214	6043129.732	8473200.918	4414206.587	3097523.698	4104122.034	3343450.984	6670247.563	6775702.043	2958844.014	2588092.988	3035353.96	2550270.627	5931777.779	5683215.859	2024932.615	2060864.339	3357847.774	2501036.379	7390999.489	5261856.667	3654259.313	4025349.543	4889627.342	5112141.786	7797055.14	6867427.811	32556198.41	35072227.74	17287185.15	13800036	13888233.56	14738679.79	12667131.15	11909312.44	10954888.09	11631130.23	269136.3183	232614.4802	252084.0395	264034.1965	245165.9965	3268435.886	3332485.318	3574041.525	3099159.245	3445411.651
NP-013538	20610915.16	26469160.92	15549361.49	18430302.34	25438494.1	23940253.3	14484239.71	15972359.23	15064720.9	12680850.99	18036648.47	26999410.98	17346764.42	17184297.22	12911749.76	17618319.77	14759356.26	11427792.64	15986199.98	15908968.21	21644585.82	20936649.7	29445524.86	29375392.59	23389143.13	22110284.12	26159345.59	30078359.21	7577893.247	10405485.76	18788323	21088762.06	17406043.51	19929930.59	18643895.74	17297415.28	26892417.1	17952259.28	28171345.39	26834201.74	2166288.342	446640.3522	1918794.519	1179970.402	1373135.626	31733631.14	30248909.89	32263703.18	27329282.63	35210692.26
ibufenac	5305856.183	3718097.586	4814636.761	4547601.033	1525423.63	7480343.96	3684181.989	2610356.53	4477492.364	1958655.744	6850360.35	7640906.751	3132442.456	5692215.54	1842392.181	6115675.642	4136221.973	3003564.455	2153889.808	7909258.29	6009757.066	3991730.425	4024333.542	4917313.773	7835251.897	10519710.47	3598826.1	3554532.601	3394618.243	9658393.526	9436424.778	17585972.22	34445864.48	35613139.14	18652580.81	19855182.78	12619080.66	11859902.65	11401906.28	9357443.977	79512.72166	88027.50288	89862.6788	85110.99	85030.52598	2440468.313	2060253.635	5951442.721	4133048.85	6642537.964
N-[(5E)-2-Hydroxy-5-octenoyl]glycine	6388237.786	6550527.817	8219770.904	8493169.039	8342479.654	10165029.54	9800451.58	9235612.787	21830972.41	14132419.12	7532742.132	7311137.648	2959461.489	2652849.404	5607170.019	5613038.952	7980014.821	7385452.175	13270255.04	10117900.57	7434317.354	6414017.761	8802544.17	4759331.808	7995928.955	8803676.975	10047695.08	8928477.976	12161275.64	10264241.37	20401225.2	23590752.97	17492423.73	16312009.95	28004692.8	30222490.65	51915138.6	46553911.81	42583991.14	57530412.03	251187.8975	144542.7648	259278.151	192145.4771	183469.4706	6202985.552	7418297.492	6109622.448	3832353.107	5637216.055
N-(2,6-Diaminohexanoyl)glutamine	11884796.17	8911423.57	9211018.394	8741780.777	26723205.85	22535252.09	7959063.714	7062260.457	13718882.94	16129519.09	33258147.49	28499515.9	22824524.85	21675540.7	6362975.096	5333243.745	23034631.28	18503860.64	20726297.43	24022375.51	6734566.518	5686178.948	3618061.665	3163717.11	17967122.62	18151791.51	6767476.311	3250392.705	2414309.193	2130541.469	610356.1822	564099.78	518934.3149	525767.4651	635144.8098	630184.2663	509463.1362	460451.6196	688016.0451	1519387.057	31794.53918	30451.7121	40990.40715	31849.73528	31836.09812	4041702.115	3780276.922	3823247.879	4180488.383	4313565.19
isonixin	13445107.03	13109240.59	17250762.05	16800353.05	12426263.6	9760739.839	7578728.91	7361681.194	15783930.14	14429419.07	9272619.391	8392755.923	8251919.157	8242200.787	12669297.64	11477549.55	5718698.246	6588769.068	12548144.05	12161427.89	9679610.031	8320159.966	12478619.79	11014734.41	17589135.68	19432697.66	10168447.66	10281104.33	15023013.3	16630510.69	30978575.19	29290271.32	16618374.39	14779469.43	34368769.46	32171601.01	17598849.84	16500635.39	36370680.24	34391381.87	29929.00333	52865.9975	34492.28989	28748.51525	27055.79103	9848757.117	9333102.951	7667813.765	8363556.108	8793618.102
adrenaline	7345784.75	6249612.602	8560718.61	7310254.497	1706180.119	1031644.491	13456067.79	12986379.46	1653463.561	829706.189	983868.4849	1042304.357	8868967.042	8125681.539	8727474.774	8046315.549	8113279.818	8111893.543	1217827.729	1030415.435	9562017.628	9730548.466	3054491.667	2689895.353	1536426.766	906894.3185	1899448.764	2030917.437	11774158.12	10334832.68	24682366.26	24051747.44	16739456.67	14887579.99	36729200.74	35798461.67	5513390.952	4882508.993	6890419.992	6223643.859	30372.75615	75860.73442	137437.1368	92256.52556	105261.8247	4320425.986	3942162.513	3853787.523	4316002.268	4591047.915
Methyl 3-hydroxyhexanoate	19319249.26	17726857.38	20250761.45	17545419.88	11289969.35	10058462.38	15747601.82	12446674.16	15750030.22	13682884.99	4004230.057	3711650.455	3662951.084	3245852.568	3557567.089	3355856.289	2182719.3	2223794.568	2621722.854	2258608.011	18801727.66	16053393.91	17536532.46	14067222.67	17815507.32	17269266.29	33767828.81	35509427.41	17687325.92	15164252.39	4926198.418	2502814.33	2592105.917	2174114.493	4727879.475	3920372.213	2144308.362	4028760.225	5852687.614	2855191.95	13028767.21	11757628.62	12903216.42	13239798.09	13489127.51	8098866.805	7528869.412	8424646.434	8215243.592	9477049.191
N-Acetyl-D-quinovosamine	12792451.28	11651153.49	13652724.43	12180903.89	11406097.52	9235738.902	10866225.18	9975415.219	13833233.45	14500134.59	4775483.871	7684032.493	10251322.72	9991867.808	11523404.34	10275735.84	11219912.26	10698733.54	10993519.14	13125422.7	14786974.52	15434816.24	17282872.21	16969626.23	18406961.09	18603899.46	9272282.355	10668076.23	10738591.98	12965507.27	15211528.91	25060123.52	22321744.73	18540715.31	10260875.79	11927733.22	27282645.72	35219425.79	11495184.62	23560826	93075.9495	184472.0753	105170.451	94778.62754	93840.83056	10725313.79	10685924.14	10462534.63	10709772.85	10542194.96
Isopropyl catechol	15669077.17	19244961.59	28296019.28	30350117.29	23685572.04	24812641.25	21539461.35	20828990.9	32812246.99	19369705.51	8151789.339	6422984.411	20610446.01	18282145.69	9623875.969	7862927.362	7819350.187	7655808.731	9109266.55	9634142.385	21023151.71	28002412.3	22787667.99	22892021.75	13180393.62	10427020.54	16630977	19213593.04	20762492.45	20754711.27	9066110.135	7175075.709	4981378.416	15069219.19	16536133.39	10655555.59	6880240.026	6802876.752	7485468.976	7988905.927	8087469.87	4262905.516	8120336.979	5499504.059	5654067.514	5841895.15	7299363.026	14059140.75	9437333.421	8488749.404
(1S,3R,4S)-3,4-Dihydroxycyclohexanecarboxylic acid	20864146.8	20152339.56	21431765.73	17937004.41	23099513.06	19118916.4	26081274.84	25276212.13	31886902.81	22378017.75	17478452.4	15157059.85	23938193.64	22191781.76	13928729.33	12313767.07	14924790.75	14605587.76	26643426.03	19126076.9	24810361.32	26113275.43	24129336.28	19561562.95	27221254.14	25776526.69	14096026.76	15037227.1	19638648.7	16661190.64	25200436.21	23003221.44	31331289.33	27154522.92	29752711.41	25324631.44	25774670.67	18510975.42	30642489.46	30446363.67	1773870.894	476601.9677	1429032.877	1748423.36	1022665.679	9737325.308	8823826.928	8849964.952	11115649.48	11005212.33
(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	7774413.523	7280766.744	15248292.86	14526284.95	9772663.077	10366950.01	2571234.657	2628679.257	9499752.348	7991152.549	8868291.168	8266343.952	6014038.419	5314079.482	14738746.46	13186375.69	14204982.46	14729506.25	7165696.948	6546631.623	2109648.274	1885064.917	4912544.492	3548586.813	10372270.68	10279976.79	7027448.63	7763041.129	13342287.47	11059430.49	30848885.96	33968218.15	32098356.91	26837309.3	8291656.932	8308189.941	22573164.78	20576052.4	21434205.7	26222684.39	228006.5742	128012.1057	211791.0775	278144.5522	247725.3659	5515306.265	5508984.172	5847892.665	6201979.767	5742126.082
his-val	2092208.117	1805583.197	12631358.76	11598213.53	2326840.182	1969166.175	4893953.522	4616245.21	4401361.721	2927052.488	1745391.038	1376396.685	6902233.535	5551545.853	3718290.273	3270951.864	1414403.762	1566006.841	1908480.822	1685779.756	12344060.25	11114828.84	2219161.659	1869131.895	7314743.25	7279235.349	1396557.549	1592835.272	9409524.814	7830572.474	4696991.661	22409437.4	4642761.737	5517833.835	33704579.56	31327368.51	4253393.017	3778765.962	6478060.187	6652213.715	39650.72465	46333.22598	43074.60644	40970.47744	39804.14078	3113429.588	2838340.531	2383262.264	3169124.561	2925178.98
[(1S)-2,2,3-Trimethyl-4-oxocyclopentyl]acetic acid	11992653.13	9921996.447	26502771.23	23849696.29	34871066.17	32253751.81	25357941.97	27946898.45	8581629.974	5465208.582	24781391.97	25899694.86	31041272.38	24873026.87	28030303.94	27333793.72	12724685.84	11374144.8	5077843.603	6098333.562	26320056.78	24175176.28	4931937.479	4222544.843	7858849.828	8296624.817	24832527.35	25159731.92	17584547.91	8363537.735	10284975.39	9639324.667	8520532.619	7692145.597	18860014.85	16415427.75	7205052.467	6758734.51	11718622.52	10336992.85	824343.3817	1115098.695	827095.7227	1038463.112	746066.6232	8480472.117	8383435.582	7610751.427	7451828.456	7835461.181
Tetranor-PGDM	1833169.379	1249980.273	9051382.147	9058435.695	11815825.78	3714790.469	8470681.276	8074920.432	6286843.639	5506823.044	5974630.224	5837201.71	11669807.99	4399997.804	9248806.927	8079840.522	10815724.02	10349153.75	5498898.87	5654676.562	5947280.402	3786129.103	1805101.996	2098556.136	12300141.41	6173530.663	2142905.329	1856586.016	10215671.74	8397285.1	33445171.33	17631985.73	26523503.03	23753148.75	14759207.39	15395444.46	11908828.68	12150718.03	22069084.32	16943825.25	349736.2679	793272.5854	1099472.081	566246.0121	990922.3953	3415608.543	3499102.069	3553887.536	3545483.508	3376161.771
11343172	4837063.825	4038039.181	3712785.073	2914609.615	5793875.802	4999813.414	7199332.547	5911983.951	9479939.977	8797779.631	3242531.22	3772016.236	6916586.961	5298714.67	3208766.304	2881851.767	4063726.745	3816221.528	6948860.686	6353645.114	9256567.76	6890754.964	5260220.947	4636587.886	7597260.839	7724615.933	4816903.872	4555161.978	4191641.143	3512667.782	24150118.82	17142050.4	22118755.24	21527838.64	6294395.944	9589224.168	27105285.25	21138885.18	37621445.47	33397580.61	75472.76254	97248.21037	338438.523	123204.2576	141512.9437	5352155.083	5393294.874	3543780.907	5552108.088	3623343.783
2-Hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]-4H-pyran-4-one	2790890.003	2892095.059	498379.4809	554225.1077	5274372.025	4835226.183	10315277.16	9281970.108	816542.2642	727721.5937	8681129.143	6098742.784	14941332.7	13615768.64	362395.3487	328130.1813	7783610.914	7378661.022	446834.14	568984.3602	10998647.53	11229456.09	1102521.897	1401586.683	5317232.006	5095121.85	6525873.711	6612788.244	2308438.285	2365310.926	33062197.54	30644103.64	31721124.09	31927450.19	32940180.12	32589405.29	16859448.06	16184759.14	11479615.95	9702219.367	53409.59312	49249.55285	69566.86825	47805.62999	48937.00549	8263879.049	7974574.344	8248051.968	8489706.343	8717753.801
Levetiracetam	2535739.046	2266863.627	8086824.959	7739541.593	6151197.519	3807166.172	5460681.266	825635.279	1577895.961	2263575.068	701940.0107	941738.3827	5419751.762	4822992.153	5945968.377	4885617.214	3469053.576	2868825.235	5742208.958	2949403.187	8245064.171	4979032.704	966731.172	683774.0638	6031431.782	6565691.991	4117872.503	4200942.094	9056691.935	9129530.714	25152615.78	26069265.45	20316294.12	17891122.26	39582493.39	37490078.84	29397028.05	23187833.03	30036197.94	29627064.82	160209.8789	105676.2475	218979.0284	120751.2305	140211.1722	4649481.714	4860830.19	5524283.278	4288455.713	5083082.613
Tetralin	7077717.122	6533068.751	7731625.325	6698929.428	5460890.472	4309830.022	8530738.854	6864167.185	8025154.265	7186384.998	3256881.264	4300118.133	3183661.257	2992933.568	5112176.94	4523213.351	6883029.235	7116446.956	5059049.093	4155748.101	3287358.492	3558239.259	5262947.127	4785136.144	4540716.781	6980200.474	6404976.324	6643221.069	11388890.65	9664689.429	34217718.06	32694840.43	6719333.088	9479644.347	15895577.84	13754699.81	8692187.574	10256787.5	5909881.887	5736561.351	34817.00764	101563.3107	41005.64347	130238.2709	110578.0495	4016228.23	4405396.239	4964161.536	4384619.59	4176624.335
Gly-His	4447564.676	4889711.186	8959780.9	9541211.128	7035721.887	6366117.792	6904642.705	5418919.617	9545674.372	8451605.766	3456263.018	3794065.8	4689620.587	4806800.552	10384639.85	8380668.229	4997210.322	4926652.414	6586601.326	5756792.473	5795620.608	5524144.844	4917182.104	4021018.685	9325138.554	9837658.135	4855011.308	5001843.029	14259687.5	11867779.92	34436832.74	22124385.82	22889358.49	21258975.52	24067742.98	33185542.19	16332789.21	15695911.32	23746006.26	23334720.71	240077.1763	178848.7858	218949.4293	219698.3707	232669.4178	4666075.166	4672483.995	3974630.947	4274062.196	3938581.48
Linamarin	9396414.126	10393686.91	15688071.12	12059087.88	9376147.765	10495912.86	10795133.07	10919675.92	11915546.29	10368390.02	12664010.08	8281406.414	13499305.35	10554055.24	11308263.01	9844935.556	11104563.72	10152845.03	11668050.49	10892219.39	14229407.69	13174911.44	11992045.21	7829723.143	13485672.65	12593350.13	8438901.748	6532745.864	11392574.1	9563066.279	33959630.84	26593896.65	23733912.88	22394236.52	31644253.09	29669805.99	28428923.33	26956152.59	34105263.13	27237158.93	65317.21152	45365.32658	73980.82279	27650.54065	27535.19411	7666177.238	7997229.389	9352202.963	8477426.981	8696527.657
6-APA	9527108.564	8766615.224	21058492.31	20254437.48	10596951.12	10276333.75	10331265.94	10018092.69	15593947.98	12340416.46	11126667.84	9260033.001	11171079.43	9855538.059	17250691.62	14997526.15	11371307.9	10800186.31	10587827.61	11904419.05	13044918.51	14449061.49	12517158	7542121.355	14819982.84	15150080.84	10484880.26	10084533.4	21960600.47	18101879.05	28309066.86	26050768.34	18737522.22	17439678.63	27992656.3	27796180.01	29534404.89	27315276.1	34728841.41	31370908.96	127392.1313	172650.1198	100478.4837	220628.1323	150933.0523	7657682.378	7374684.306	7777412.574	7391209.126	8335118.755
(+/-)-Tropinone	28618342.9	25943175.4	31357312.21	27420084.35	25711080.11	20992220.18	24365900.78	23834175.85	31925335.69	26299598.31	7593449.283	6929636.726	7805674.798	7120431.338	8748867.73	7242677.868	7868261.759	7494711.558	8806077.745	7459558.908	28048356.69	22540258.02	27739343.48	23706245.28	32469973.21	30469217.78	26903343.42	27032460.24	33835072.96	26214822.55	6153889.171	5489959.898	6734001.997	6144744.149	6074291.85	5480083.787	6834520.017	6391460.085	5280326.729	4951675.742	9623516.612	8112186.696	9811112.104	9719630.486	9583268.301	11693758.95	11441708.74	11693357.2	11791732.99	12223698.35
heptaminol	1613117.532	1629412.382	3372332.792	2739709.991	1965993.178	1826811.016	1899669.298	1933914.922	4737779.384	2328077.127	3136900.801	2502203.367	857413.7841	798696.1389	2456129.29	2322222.349	3128200.88	3114645.354	3284651.993	2707810.777	2076481.101	1688744.942	1922341.729	1493261.803	4627779.989	3788851.347	2435744.622	2561096.47	5751608.007	3840893.068	34287297.9	31976469.38	10082171.57	9316894.187	14240524	16919965.86	9566821.319	7756966.79	17079793.56	19862099	55883.29333	61642.61309	66488.7371	59471.97531	57960.63851	1852754.097	1866405.064	1844619.427	1850412.239	1816321.055
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid	7489852.85	6529403.615	7840777.127	6180487.249	15479865.14	12190013.36	7956996.931	6753757.188	9584229.381	6684917.739	26762212.47	14896514.07	7771570.092	6480024.932	8564118.842	7100723.537	13944677.94	14637352.98	4856820.104	5639333.617	8381005.749	5831919.24	5246368.386	4612201.789	15459512.09	15455000.45	5904110.412	5475873.291	6721369.08	6074871.585	28034168.84	32281983.75	16795566.85	15278745.65	15062339.02	14038305.98	33497053.63	25417949.43	26186000.3	26144704.85	82239.69887	116440.4823	190214.2222	97929.18726	90650.87168	5168123.439	4906690.207	5357028.267	5427181.938	5901715.102
Vitamin C	3661715.816	3585969.374	3663632.332	3654146.038	6765305.13	5905161.548	9906565.303	9505915.687	4968036.22	4166320.638	4128391.668	4475062.722	12591777.76	14472581.96	496728.5941	495333.9721	9423442.531	8966642.145	3451512.449	793776.6416	10092042.39	9047237.595	2958168.859	874146.2977	7562375.902	8073836.649	6649298.781	7156798.216	5349307.147	4264193.743	33407856.73	31283339.7	34023267.86	34125807.49	31680797.95	31539706.62	11892612.85	16165129.82	12858339.8	10463444.64	134993.7527	140560.0566	159683.223	81783.2383	137592.2163	7914733.309	7482789.929	8040260.313	5611756.357	8980797.945
2-Aminonicotinic acid	6133550.566	6446788.682	12427775.23	11568448.9	6002138.924	5468656.5	8684557.975	9384823.425	14359110.9	10016950.83	5903823.308	5064381.641	10634401.39	7866858.144	9139120.628	8104710.963	6471236.625	6883237.582	10824539.03	8018349.447	10974657.9	8687495.895	7720519.513	6744455.656	13875220.63	13506241.85	6249537.258	5780183.878	12827009.34	10622006.64	29485800.6	28241823.1	20518477.57	16576217	34015025.62	31708887.68	27848105.58	25794288.28	33670433.72	30464413.56	510742.2879	72064.68207	82010.9616	496749.1108	501653.5136	5953375.212	6199826.011	6738629.696	7410702.527	6230967.372
4-oxododecanedioic acid	8310967.893	2551420.197	18518947.2	17613245.05	6734947.152	6069419.252	20363987.84	19367438.9	4593041.799	8394647.688	11440270.86	17202400.96	4377839.28	3937234.428	18783183.72	16649187.52	9177660.779	6397151.38	6739395.045	6180322.771	4898738.754	7497122.163	2821485.088	2157254.728	9122319.43	8132242.423	25504899.14	24196853.08	2606467.467	2581827.539	2679895.785	1627268.588	543796.3603	14281727.56	39805741.71	44051848.89	896332.9138	754321.2094	23171997.9	3189751.993	780714.6014	535229.7538	804738.8043	651435.2804	659534.7428	4705466.235	2151484.784	5949632.808	8833031.804	7461824.429
aromadendrin	1988431.929	1807608.468	2541097.427	2371259.534	11613107.92	10832502.23	1925253.32	1665071.183	2850354.434	2493779.606	31408802.36	30152471	31814452.3	29360995.17	133041.9661	202099.6599	7481086.659	7232549.734	3371221.805	3487126.505	1611502.018	1305626.368	822457.0249	761160.6933	2400393.209	2470790.583	3002520.136	3150525.068	1547611.545	1145711.591	1262690.79	1077533.023	951354.7542	725378.3277	625239.3293	517021.3561	159449.2623	157515.6491	418002.855	203703.8731	30875.18357	34677.39211	37510.70678	31400.57842	32296.92428	1752705.47	1775905.39	1871062.962	2089938.818	1792571.954
(2R,5R)-2-Benzyl-5-(hydroxymethyl)-2,5-dihydro-2,3,5,6-pyrazinetetrol	22007789.9	14342944.58	1278227.688	8094547.001	13434780.76	19977513.22	29569706.67	26892022.2	20511637.43	20475996.33	15721691.31	13684216.67	18282077.3	9150688.815	4880089.065	5353452.035	20734789.23	17803384.54	5730961.343	13362093.04	28037323.94	25411698.96	25992427.47	16800443.97	35006332.22	29534071.26	12927773.27	13893383.06	6247692.545	25763920.71	20162437.28	12453676.5	21351794.92	14766135.93	14791299.29	15305581.74	25064393.86	18153334.7	8619202.193	8907650.219	79748.85806	167842.2121	131141.1003	103402.9125	110565.3073	11895443	11290111	10230160.07	11183175.48	4516995.249
N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-Trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide	5751806.727	4657564.901	4714818.472	4000103.33	4069714.998	3592490.812	4297382.917	3811244.722	9484252.832	9895679.503	5904765.098	5448199.621	4046447.221	3474908.128	8803145.148	7278744.032	8958004.989	7865168.866	7387961.647	5298126.496	4198471.869	3413065.624	7042715.401	6175956.488	9014259.932	7154587.626	3637115.826	3099739.96	5561830.325	5383683.664	28692988.24	19668111.12	13594461.08	16782572.74	24552240.09	23451338.64	35082033.04	31633133.02	26695168.63	20867866.6	199957.8051	37474.29757	258133.8892	214026.6332	227319.023	3532651.673	3507696.64	3362145.204	3391661.585	3428964.363
TLK	8272180.585	7097033.099	2465586.165	2124785.416	18378972.05	17940002.98	14421528.56	14254978.68	9468355.792	6531151.397	21463654.43	15860228.26	11878680.43	9435223.493	13102600.87	11514904.35	7924981.01	8106475.446	10408926.6	8699070.356	6005783.492	6312140.213	7028265.73	5996808.965	9394142.312	8301973.04	6411379.828	6417030.974	2143600.601	1373052.756	5486801.477	6347978.201	12106560.11	12214841.7	5443623.838	3686216.086	8009322.672	8304976.451	34605061.83	33941654.41	62259.00099	60393.7284	71610.57829	59361.8955	62863.06049	5622179.003	5712306.512	7099443.25	6089263.536	6840480.94
PEG n11	5544393.178	5645354.861	4569687.014	4746381.6	3459466.141	3370913.035	4307591.939	3782788.849	4533676.453	3947176.052	3680202.17	3379939.781	3037841.06	2917711.692	4311273.795	3515255.612	4397112.341	4151557.376	4427449.845	4067725.561	4665761.737	4270450.384	4586148.495	3913732.257	5097965.193	5581557.184	2762207.805	2850577.261	9144156.328	7531167.194	34776796.06	34677813.82	14263396.98	14269622.65	28283855.99	29365402.73	17106067.31	15455215.83	24865099.89	24589143.94	1854944.415	2047757.688	1674490.544	1844764.947	1624027.536	4673082.836	4554644.409	4038576.82	4257222.616	4127167.234
Valyl-4-hydroxyproline	1698175.795	1723246.95	2563942.862	2887865.662	2791517.856	2514124.57	1674258.974	1996872.944	7492218.205	5079638.363	2018099.611	1920565.206	2299037.705	1449639.1	1664363.77	1971295.614	2007983.15	2034592.508	9063824.825	6494071.236	2283953.593	1299524.259	1000304.311	730444.8492	2558210.923	2732093.297	1769189.019	2192801.937	2991878.416	2413019.04	13152902.02	9724304.973	9943621.905	8887324.933	32169382.64	26783771.16	23532579.22	20899918.66	19745382.8	20310411.27	238784.3146	202136.3745	204100.0441	113492.9736	279823.8231	1574812.855	1391203.173	1574812.855	1257453	1187040.942
pro-gln	12290202.44	12337952.82	11367827.02	14378037.52	4488150.298	4230647.433	15153802.87	12539729.88	12805091.17	13842208.4	3561812.096	5587961.625	17616704.59	16706673.39	10894292.9	8861563.486	10453917.4	13412542.39	19819778.02	20666865.4	20311087.44	13931592.92	19202034.62	16444575.98	22320770.3	20706977.39	6163423.304	10623567.75	12905629.39	12781913.91	25195284.41	26777643.79	4640061.671	17957725.21	28817847.16	4934316.237	19225137.04	15534359.07	6374856.545	31889275.66	108875.6036	138249.6186	106957.7241	104501.5775	103158.2776	12413582.72	13180876.86	15547806.46	11739287.79	14054789.96
4-Methyl-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10,15-tetraene-10,14-diol 4-oxide	5210353.596	4091724.289	6561257.594	7612978.619	4532985.111	4904943.345	5538691.619	5990104.739	14911852.19	12058742.74	6316399.979	6103223.414	4376675.168	4245514.208	10293009.48	8041814.399	7441329.614	7487265.845	6142530.815	5412712.766	7912393.301	7489973.328	7984598.164	5967181.389	14625134.86	13859696.56	5725352.78	6288494.258	8575143.583	7270047.07	32550309.81	31423837.05	19701998.03	17866016.89	31988171.94	31037898.73	32360304.57	27589844.24	20663672.5	18499888.99	30717.17822	30215.86689	106619.5234	44631.95942	42329.76183	4953601.61	4878800.741	5208847.735	5331936.943	5316029.049
L-(+)-Arginine	5761109.552	16899434.52	7782845.09	12688188.48	10769607.92	12054794.69	17991579.34	34295349.67	30296390.57	30178311.61	13605043.81	7780033.63	17772500.38	25458568.08	16362237.26	14604141.63	13582750.22	11628219.78	19693039.01	21083087.28	15957220.66	19304770.88	18029371.42	23966649.86	17660715.59	17285258.76	20995977.44	18370223.65	15738601.2	19400235.8	15917435.77	16747417.53	17106803.82	16053984.84	24318770.47	26172006.82	19134748.63	21272101.56	21787430.65	28354724.41	48935.98336	72980.35938	59476.07745	190101.0305	45124.67776	23725628.48	27209366.06	27657063.27	25532228.06	20814604.01
N-[(5E)-5-Nonenoyl]glycine	2020277.657	1914741.04	1895554.708	2068655.845	6852963.08	5895712.675	2064692.65	1601425.174	3640148.389	3570497.728	6272389.137	5937357.344	2462448.519	2150183.745	1613237.184	1070934.936	6179888.214	7117475.013	2316249.759	2717892.019	878480.8565	702881.4673	4218516.036	4270736.774	3574479.956	2981195.677	2651778.597	2708979.792	2397497.954	1944988.839	32078764.8	30192179.86	29942446.29	27991024.79	7106920.793	7657931.595	28383872.11	25261671.59	13148649.17	12535437.3	146828.6493	172867.1565	161380.7418	131160.8561	144819.8123	3260880.617	3373712.066	3480431.884	3292900.264	3253339.056
1-Vinylimidazole	7866364.551	7586717.136	11854475.96	10797625.64	9873411.767	9803252.441	11997608.95	9229469.063	10479913.85	8907325.183	7119147.83	6737285.664	8790862.337	8783451.416	8394090.56	6649043.081	7842181.709	7217305.435	9545912.778	7965818.41	7084042.192	5947973.468	6733164.904	6379680.778	8348323.488	8559838.486	6006905.589	5360446.389	16197608.39	15668688.7	23010561.1	20652762.13	17465153.24	14835538.85	33882884.01	29645356.69	29760400.78	24902839.14	18369041.26	19859517.76	1058769.04	388106.7408	926095.1026	924494.7582	426340.4831	8926939.667	8075022.408	7926588.648	7294553.349	9692890.748
Metronidazole	3907740.291	4639759.279	6273319.112	5436633.075	7825804.263	7100020.963	6152366.957	6536144.575	8567180.637	10337603.69	6048927.785	7558306.881	5458425.669	5063271.66	5401424.495	6106816.847	4527627.337	4452345.199	6395306.284	6143591.059	6426892.014	6020782.535	876550.6136	1231040.091	8171268.319	7155026.569	5807718.657	6319257.6	6640887.138	7449788.807	32244143.08	32716838.74	30490229.6	27273529.08	31229070.51	25560342.8	25250087.4	23125130.97	23921154.33	28546379.01	176149.7754	131857.3933	104204.6529	183657.5344	115669.5154	6427340.849	6409213.84	6716637.491	8007456.075	6807221.343
3219	1313009.366	315084.4257	1368626.037	1230334.382	1167152.43	1162927.978	3718997.074	187861.907	253772.4168	5037080.019	1241743.258	227624.2202	2212289.196	2176745.714	1092270.279	849968.0002	7843052.578	2439458.04	5334818.451	4333749.648	4859122.239	239470.6298	3977832.31	240191.7601	470090.1477	364886.9649	304397.4898	1341799.215	1226680.925	233770.6805	8077171.544	6548368.071	3511056.335	3473105.411	31899623.88	31417022.17	16942595.48	13248422.56	28353320.22	21192530.47	132598.5968	106141.5421	102965.6994	128265.9941	99025.25604	2181522.967	1981813.065	1785111.877	1557874.829	2175220.727
N(1)-acetylspermidine	2341285.423	2256167.628	4256583.989	3869388.325	2978821.863	3406811.551	3088994.603	2423025.572	2719439.269	3231797.846	2142491.168	2685802.432	2514809.832	2598714.666	3687595.428	3027738.615	3530374.155	2096523.322	1867002.817	2292624.012	2889963.049	2850047.06	2667554.197	2057061.834	3375768.003	3937520.733	2931832.781	2622676.033	5219032.055	3884617.045	26517103.23	16349570.13	20070283.42	15271847.35	24481489.55	14010397.82	37241517.39	17559830.69	21084384.55	8028804.994	682182.3205	417633.9185	776580.5396	531688.113	604599.3066	4009404.866	4027105.262	4936479.969	4403966.446	4671286.335
Tauropine	2361577.485	2230653.482	4443392.688	3900092.235	5660631.754	5240087.52	3578884.181	2826055.558	9880161.016	8148067.641	4105925.465	3607040.112	2995053.876	2914865.206	5238266.74	4444846.533	5566637.259	4999310.891	6488035.849	5762925.122	2697768.056	2411727.226	2750485.173	2278011.492	7256391.48	7600472.564	2792086.474	2758939.129	4785197.361	4186584.328	27200388.78	25178067.46	17810581.85	17315730.61	16016799.1	15828206.9	34299283.46	29672505.78	11374650.75	12980671.1	27048.80016	23796.08996	33386.50157	25586.33175	25771.51737	3825017.679	3836876.492	3806929.296	3913252.608	3779194.937
3-Methoxytyramine	6011644.087	141368.3204	3360261.334	3531644.039	4626520.476	4907282.256	5219247.427	5108500.438	13657307.44	9391818.388	7110722.777	5432937.87	6192697.014	5244161.869	3360366.689	2826537.702	6850347.223	6828604.36	8981521.827	7074040.956	6938126.582	198982.8684	7317544.738	6331465.524	13506921.7	11477855.03	3887491.153	157900.5313	2834597.07	7306987.672	7794826.83	23413592.29	18536773.48	14240763.73	31516905.06	814939.0271	23624673.53	368570.1448	26697048.63	24547630.31	74635.02567	43772.77616	46188.94235	40517.17628	40625.21895	4682264.644	4537973.922	4704643.232	4908843.447	5010805.882
(2E)-5-(Methylsulfanyl)-2-[(methylsulfanyl)methyl]-2-pentenal	3239489.984	6739044.799	3657523.852	8320445.939	2442076.088	8055379.661	3222676.45	6056527.046	1792355.671	4248413.3	2782289.153	6735351.957	2541486.618	5872854.872	2040342.27	5946598.009	2449167.959	7747638.619	2057762.007	6479747.446	3400417.391	5740842.313	3898393.768	9405923.284	3027335.767	8871118.888	6306780.112	8026182.313	2925770.306	8564642.479	1967796.736	3653243.033	1941802.962	5913141.371	1228304.088	2906361.408	1302542.426	3887062.611	886892.5056	2809554.955	12190153.98	11924022.74	11507718.94	10486193.43	11558179.48	26838159.7	28300106.27	32172336.47	29887390.92	29402169.46
MFCD01318772	645093.2152	1004083.595	3934733.697	3132656.091	3587334.301	3216601.437	879867.6325	1109550.409	2411446.06	2384065.077	3859578.478	3720026.886	1066069.332	1599061.161	2522172.741	3587362.773	2334800.237	1738735.437	3589247.162	2445272.472	2068106.699	1005002.293	1542387.536	1074810.056	1908902.066	1972584.629	2057788.787	1953627.144	5107963.46	5253309.64	24497219.4	25531541.31	31688501.83	32291303.74	16990503.23	15986707.58	13739806.18	13719087.1	20922447.13	16499986.02	517190.5405	90736.33694	102109.5777	489955.2059	228013.6344	1467992.723	1667074.192	1508381.382	1381782.889	1140940.928
2-Isobutyl-3-methylpyrazine	3794407.182	3812875.786	2584897.832	2554073.132	6324550.135	5638717.33	4739032.11	4557584.842	11998170.58	10577017.29	2716883.032	2622122.274	4040603.617	3643653.055	5004672.879	4647427.771	3001923.729	2668440.905	11020175.99	9654484.378	3697363.198	3204919.208	4661552.73	3800724.545	7715879.885	7879714.447	4346062.345	4284430.931	3124893.642	1774889.623	3944492.552	3674828.033	15273857.56	14173573.23	19504725.35	18047952.69	9989860.285	9537742.602	33770756.37	29491693.94	102618.6522	95708.98197	115398.6893	94727.3618	96926.1235	1934395.164	1955519.874	1873108.417	1676546.979	1860409.271
N-Acetyl-L-tyrosine	10156864.39	8955685.128	6214789.044	6391376.047	5244336.961	4580209.971	7996250.453	7502066.442	14989828.61	11782206.69	5799768.479	5460516.043	7546012.416	7332967.579	5287029.623	4468043.828	8743311.226	8833290.337	13014204.23	11446061.72	9783476.741	8414540.03	11316354.91	9832938.375	15087072.43	14495999.59	3560685.77	3017497.472	6943723.958	5623317.417	6258679.009	12825012.22	5324401.28	5428533.072	19195060.19	19374968.28	26187895.47	24297524.98	30616311.01	32351889.55	30283.68251	341160.857	36574.39363	347709.657	358674.7762	6152432.275	5817265.194	5275409.279	6087037.698	5955096.727
Methyl O-sulfo-L-tyrosinate	2900411.099	2604627.056	5513633.293	5211477.734	1713427.899	1452019.732	2545670.802	2558841.675	7266467.718	6543318.046	740003.5993	631313.602	2950941.271	2931332.919	3471589.794	3507637.987	1913895.224	1894874.331	6632203.73	6535876.132	3422375.568	3271683.019	3490489.242	3223377.679	6769652.57	6075399.929	1956396.34	1899292.719	4999106.268	4570672.513	2121573.555	390996.0461	2106841.09	2043565.46	33440400.84	31379375.56	1696385.527	1475873.474	4031029.889	3388587.175	40139.83081	36553.70701	49088.75026	36132.56422	37038.23503	2584783.904	2560212.079	2469051.335	2394531.694	2545983.163
N-Propanoylimidazole	5929814.436	6045700.114	14466823.46	3177928.318	6791290.815	6684955.931	6461878.46	2901557.543	7546471.915	7800555.113	2191424.143	7135809.129	6100858.554	5730816.171	6689809.827	2569145.869	6054499.435	5865449.876	2835761.782	6118902.05	7787446.06	3050871.324	9586193.001	6019118.18	4514700.481	4293987.428	2009476.102	5511560.969	13489725.91	5200012.921	24498445.08	16011833.81	13863034.56	28031479.29	25489846.34	31046109.28	22640537	24783854.15	25631131.42	15617628.46	387239.1239	1188304.895	1113404.013	1159457.173	1926701.775	6348624.572	6346217.563	2475242.286	5722027.238	2671714.197
2,5-Dimethyl-4-ethoxy-3(2H)-furanone	6815886.128	6646097.746	14296063.2	9573962.55	9282758.438	8458508.656	9544124.416	10414864.59	6354462.618	5892116.398	6349201.733	6012104.607	10082574.9	8707189.218	5706451.111	5249367.206	5201002.17	4500274.378	5676130.973	5321435.72	15130005.37	15086595.65	10482323.71	6606375.514	14657107.53	13559122.63	19336277.45	19989377.21	5015931.791	4652718.486	8877893.612	4172648.732	4748242.264	4615259.496	21254201.5	30181460.95	2157998.326	3096411.767	8013477.71	8220937.062	1845350.691	2122402.6	1579078.049	1811205.59	1698862.258	9439628.256	9835496.33	11444340.53	11264284.82	10810071.84
3721	6822646.071	6740003.632	18034505.81	19671316.97	12544410.42	30686027.25	21478279.65	7331174.423	3191603.144	7025014.532	5392809.595	5505739.532	14251501.49	28075059.01	15066924.39	15242496.01	5636057.627	3716484.138	5885124.809	4282288.758	25594717.28	22916005.33	7297697.782	18028695.32	8291775.146	9339733.577	25829176.17	26370651.34	10296099.15	9684753.814	6819957.943	5746098.051	6006855.618	6250113.573	13337884.18	14483933.78	4496366.477	4950239.377	10648696.54	10350087.46	7651280.165	7684320.545	4634683.816	7243757.082	5662192.736	12858576.33	10815151.14	13135330.46	13981196.27	17892220.22
NP-021018	3961395.303	3267066.033	5967212.315	3995518.872	9062548.322	2982226.419	7974352.996	4097665.511	4121801.851	5808184.251	2900442.165	1689103.595	6433774.408	4043926.874	2787244.739	1674947.191	7511310.116	9272865.134	6410697.951	5489624.845	6110164.175	4758944.687	2145391.386	3026665.756	6588871.134	9314451.269	4023974.566	2311262.767	3813495.576	600767.1177	25027588.23	21842769.96	14970342.8	13343497.08	33868895.18	31261853.1	12652267.09	13237556.03	18904575.81	17305654.94	977037.3489	833571.0646	1039947.856	925393.6587	974640.9902	3058906.69	3219999.324	4123977.417	4235053.717	3537836.889
4-Ethyl-6-methoxy-1,2,3-benzenetriol	7634397.414	8004393.51	7302283.843	6941170.108	7529021.449	8023370.656	11170077.42	13030470.56	20086514.84	19022497.07	6177216.568	5326703.116	9157211.525	7038896.881	9392764.531	8965242.1	7287746.658	8976028.546	10079102.22	11598948.18	11543401.24	8808739.917	10620989.76	9363728.839	12414062.12	13763450.67	9730512.631	9984668.916	9427986.019	10686292.07	12312131.4	12583688.86	19742460.38	16896300.63	37079392.76	37910443.27	20295837.36	19085144.1	19922902.88	16865618.11	910894.6783	821324.6363	1604806.357	500093.5176	1133378.763	6209553.445	4400559.337	6295135.287	7684819.885	8500652.632
Leu-Leu	1791188.852	1481534.017	7091923.1	5922373.645	4858034.513	4680941.249	6181746.745	5539766.257	5712391.159	4689922.563	2738116.143	2073491.846	4793028.327	4194611.934	3890241.586	2805554.245	1521637.591	1511252.595	2903534.454	2538394.484	6842808.653	5396653.715	6080491.445	3748909.634	8421794.519	8488435.604	5564527.723	4841186.269	5545778.155	4472966.92	18361019.63	17282728.45	29464752.69	29842237.96	19030016.85	17309467.2	16697751.17	15520073.49	14508160.42	14610906.23	118985.7087	143861.3051	128448.0894	130497.7283	151255.6754	1537854.367	1606743.874	1814439.626	1768077.062	1717430.246
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid	3323045.054	3306425.829	9843011.621	5987385.078	2072952.534	1924363.444	4266270.637	3950310.44	4974870.997	4558300.205	6012292.808	2259400.656	3009456.697	2589586.175	6856172.1	5598843.474	4839047.445	4180810.662	3954367.896	3009839.751	3140920.083	2673749.178	4674035.012	4458714.507	9973885.357	5701473.091	1778013.436	1304578.022	9753054.686	6919627.317	32471948.83	29273929.85	13834556.87	12305965.05	22153759.18	13453209.3	16572456.61	18670721.59	22738819.18	24641391.75	299096.8693	419852.2502	923234.7212	1621332.019	1244022.865	2254107.384	1954112.603	1928068.884	2071320.897	2546742.305
Ethanal tetramer	13950958.11	13936615	13130265.42	13729957.97	17862793.06	12281553.12	21924508.66	16793735.18	26026809.68	24032042.96	13244603.62	15962119.79	27367779.51	19942638.59	13541789.29	11041763.03	10559831.06	11006415.52	20431540.61	20637980.35	15187674.15	15679326.37	13457407.45	11946995.92	33182712.64	27831539.39	11767140.42	12022241.32	14065890.68	13098693.72	21245636.55	19205084.03	22212430.69	18631855.44	24901851.26	23014491.11	16259071.09	12774561.66	25675881.09	23059692.42	882742.7972	2432182.313	933555.7774	1255483.776	234834.3962	10524121.04	8782577.377	6826033.493	7715988.862	9505370.034
2805789	8249535.77	8345719.805	6365633.604	5472942.827	6436431.066	6014173.78	10337973.58	8784752.452	8098274.557	5846648.245	7108663.976	5070620.87	7206129.421	6913315.699	10691023.48	11066456.12	5449602.491	4666302.924	7225401.818	7359838.257	7004483.167	6391635.878	9052528.321	7969406.112	6571110.064	6194318.672	6749877.072	6805790.168	4243141.474	4308772.188	17045335.98	16871859.49	11109672.24	9196423.379	18083554.2	18619640.86	11278129.38	10212460.3	29847082.25	27285556.04	63755.47802	67599.98606	69465.22474	66267.66774	64857.69366	5604726.352	5715761.422	5562825.774	5919194.104	5342230.335
D-(+)-Proline	6038562.045	6084228.851	13822580.56	12881124.16	6915971.135	6537182.558	9311327.137	7717846.67	10823391.94	8930352.112	5577305.932	4871153.703	9337111.909	8163274.618	7855694.934	7058423.679	6039706.205	5702141.863	7232499.367	7132362.424	11444129.25	9521332.803	6711543.226	6122002.924	12693500.52	10757642.75	6385304.849	5912241.751	13098777.58	11632854.64	30499072.45	28596473	19244283.36	18833184.4	24655808.53	26971569.07	24778198.59	20077198.72	29589935.01	26577094.02	1208908.417	1357408.47	2482126.113	1321037.836	1320279.67	4893078.396	4750037.33	5885519.463	5372198.685	6220394.12
Prunin	88768.55309	154969.9303	849366.3423	861827.643	12559810.05	11882873.86	383737.7822	354802.3965	798055.6668	875567.9504	26817700.71	23484330.84	1472504.41	1387155.823	119542.623	101978.7419	152558.07	218332.4303	3512261.91	3406302.647	597617.2619	468910.6293	174521.7778	91966.40152	482294.4419	543850.6688	5396819.73	5677728.896	297556.6282	173385.4335	321012.3639	341043.1347	222214.1768	573519.558	433503.3916	407531.4217	307618.1395	345622.3324	361845.5704	345135.513	38226.46627	34090.18203	46946.68228	32701.44173	34966.89791	948337.624	982695.0249	1024930.417	934396.4499	957064.7652
ARECOLINE	3859666.281	4169120.467	7966679.028	8386228.095	4711448.01	5058710.496	4180727.574	4023280.795	6556657.792	5663168.66	5491006.717	4437376.829	5287767.192	3461337.185	7275322.849	6111972.323	5492215.137	4124900.608	4870623.552	4435748.764	5837638.822	4954120.537	3212398.126	3527693.718	5441458.828	5250752.277	3658046.165	3373646.186	9392090.103	8630298.631	17764343.48	20617531.08	13343561.56	12865542.22	31598998.14	27803624.12	11534846.3	14088513.98	16318446.17	14211146.25	78283.62611	47426.40072	101551.4071	107708.7903	66371.63482	3000442.297	3142709.938	4199593.52	3778074.138	3792608.233
Resacetophenone	4356686.196	4099676.292	2079634.044	1925917.122	2988933.118	2387739.942	3351922.622	1883710.951	3682317.613	4870133.151	3803173.734	3363128.578	1461052.05	2767315.466	1669947.775	1939912.234	4104286.976	4057951.749	2882627.331	2696372.059	2077363.161	1591449.279	5183879.398	3789665.482	4382447.235	4578827.369	2381851.163	2199564.845	3943958.748	1947375.208	4475556.385	32856919.03	18151280.54	1534409.697	25009537.24	2837544.362	13239159.63	15515544.03	2586221.937	2465466.249	405231.2577	793206.1577	387296.9807	580645.016	474068.8353	2060370.661	1623835.825	1676671.9	1127611.951	2346321.006
Anofinic acid	11582574.48	10305191.78	15260737.21	15516223.05	17179843.45	15445889.06	11933580.69	11459530.42	19965130.66	18445025.02	19484019.66	17358438.6	9752720.056	8132263.252	19333694.61	17863861.38	10160163.78	10282379.11	11070156	10660956.44	10658014.38	9464466.973	8430085.09	6895681.472	14713980.49	16385141.95	13736875.43	13385422.07	17125170.66	14845496.55	26441830.8	21130459.17	19021511.92	17378276.97	31757020.62	28252043.3	14932696.78	11358430.62	32168123.2	30678481.93	154130.9223	109055.1587	53426.22414	135364.579	130624.4709	7224389.561	7138118.97	7862303.465	8093946.016	7892747.054
Gabexate	744470.5221	707408.1776	1448293.609	1485814.72	1037717.593	1080171.465	879986.4593	913505.9048	1815844.678	1293607.486	1584404.284	1351489.354	984015.9418	763049.3332	1388947.664	1352611.308	1711779.748	1810549.346	971086.7976	1073072.72	1406759.256	944546.4935	856141.5123	719227.5344	1805906.95	1604143.98	911703.3076	948448.7334	1950106.86	1552227.04	10132686.41	10974085.9	7407464.513	6799122.654	7848341.107	6473660.679	7898952.243	6645412.992	29319389.4	33847683.65	85748.95772	75561.87995	104547.1471	73087.42218	79716.74933	1250071.996	1220823.952	983938.0944	1003678.07	1098973.477
Ichthyotherol	3951361.447	3620509.802	5913966.801	5660906.74	4846938.131	3815950.283	3210999.162	3119978.236	9141422.6	7473420.965	5030051.559	5965777.818	2004943.33	1875942.276	8304176.762	7128657.713	10382176.34	9585263.606	4219351.316	4699890.826	2817830.634	2266053.645	6175242.285	6613297.482	6891002.781	8151255.088	3150248.138	5934940.164	7886274.872	4876123.791	29482409.23	27628226.94	26451785.36	23189809.25	19576228.96	17532230.96	16401359.44	17158386.77	21994887.03	20868149.51	255087.869	207528.5544	89249.9421	261536.6549	252841.1307	3860683.834	3759234.311	4550986.458	4577059.419	4655333.852
Glycyl-L-asparaginyl-D-leucine	549033.1803	382750.3595	697071.1008	484823.5683	254587.1721	350190.3354	366360.2768	679357.5144	858860.1714	1146522.709	1095585.713	787572.601	301712.0681	407539.0728	687330.3876	434038.4187	312739.7021	196670.1703	1264650.972	782885.8232	1071179.515	378533.8893	1029443.705	437249.4391	853666.6448	1270218.769	184605.7012	191619.2582	774674.1614	606131.1742	1553422.608	1813863.446	1064173.611	1601257.295	31439985.81	30788882.19	1748309.304	2233153.733	2050158.204	4246400.912	71093.52942	65156.90714	81683.38011	67393.31866	69866.58151	531887.3136	555140.8237	684249.8525	567284.2369	627330.1445
(Dimethylamino)acetaldehyde	10059879.82	9598537.712	9542788.007	14482179.54	5712923.477	4570589.324	10165961.2	9537517.024	7228238.707	5617936.667	2475836.272	2422015.844	2942802.439	3130729.637	3550814.328	4461372.015	1981718.228	1892081.218	3199855.606	3770459.552	11396244.08	12921842.17	10785749.22	8566451.294	7288945.102	7486778.751	28868911.88	30573456.2	10562503.59	9114958.287	6181422.013	5553942.079	5288137.559	5027670.421	7183325.454	6837327.868	5192110.58	6010594.315	7084951.948	7082085.861	3648286.385	90581.19273	4514490.612	3361667.636	3509064.935	1161476.726	1175786.139	1434825.209	1368492.242	1360445.903
FG7175000	11113822.51	11408473.54	13985279.26	14007727.83	11811530.26	11264615.66	13807609.44	14113188.64	14185691.11	14520069.92	15100380.91	12442682.38	13054699.34	12090292.16	10115532.82	8789679.643	15849131.55	16781726.25	10520305.06	11951793.3	15491746.89	11472846.13	12914693.21	11200862.9	15881622.28	15265558.42	12288005.44	12546944.3	13817275.37	12861562.08	12413993.02	20275276.83	29699590.27	27797750.52	12271427.6	11907335.16	29654728.64	17503651.34	16809930.2	13091860.61	148097.3195	90994.34386	264120.1832	27600.22744	155665.715	11912104.52	12169977.85	12695687.5	11539358.57	12178265.47
Pyrrole-2-carboxylic acid	7721581.557	6590853.74	13063922.26	13493430.19	17645707.31	20375013.18	16061732.47	15308984.16	13964118.13	11094863.05	14620260.62	12883591.4	18101907.44	16372150.68	10420830.12	9383494.765	5502142.076	5734406.221	12755778.51	11644423.59	18249311.81	15136899.38	7208048.237	5801348.116	12483472.46	12982988.9	15862516.51	14281385.65	21037968.05	20258515.11	26498465.22	17755183.68	30980399.99	28880138.07	28964088.65	27922208.46	25245595.78	23909889.41	16696584.83	16739829.93	96100.00123	396420.0697	123907.9508	88125.12345	581891.0067	9326955.236	7753920.349	10263361.17	10876589.03	12749115.38
2,4,6-Octatriyn-1-ol	1692952.528	1526663.588	3890136.527	3641299.711	2666317.646	2432536.524	2015754.413	1747039.279	2585246.161	2351373.264	2049898.75	1799469.134	1818343.933	1547623.476	2554941.877	2326251.061	9782359.057	9387584.286	1500202.842	1463004.664	2968712.188	2612598.003	3424412.261	2982843.867	4070692.724	3850166.08	3050561.265	2931659.636	7712764.627	6410284.108	29731526.62	25960720.66	18134252.68	17456778.93	24592911.38	24198261.02	24495877.11	21238711.19	18003104.92	15963108.25	47858.59113	50126.33023	44634.40223	42484.14889	49601.07187	3593283.753	3571012.862	3930652.922	3930120.909	3958100.125
cis,trans-4-hydroxymuconic semialdehyde	978603.337	1617804.145	532966.6542	870461.8192	702706.1793	14203913.18	7962854.614	9804282.453	1186862.099	9525977.732	10836264.75	13941709.31	1612968.278	1251861.173	291877.5767	1358414.437	273081.7227	10779104.46	938296.1495	229930.7398	1038282.521	1642334.176	25352110.96	33398759.08	1343133.776	1398245.212	487576.0532	175964.4069	1025840.248	6646747.722	719572.1337	687276.8352	1575764.02	1719385.21	688036.5921	651079.2037	997932.3212	1412397.399	652695.9266	629220.4876	1797974.871	2079654.609	1761720.669	1817998.369	40362.97682	490878.3156	878279.1944	2756315.246	2756315.246	473677.0624
2560	12085445.23	14755166.17	13898908.06	12389442.63	10538327.3	8541179.025	6785967.99	5867250.705	13290556.19	10587563.05	12148622.11	7918703.794	7061289.041	6286832.127	6337731.275	5878547.57	9946328.361	9769774.261	12491771.08	14237570.07	11661495.72	12768056.75	13147551.74	11818912.26	15470521.55	13431977.42	11601459.95	12039130.81	9511785.324	10643414.36	16813174.01	17117681.28	11745293.82	10329479.48	15340608.08	13128448.75	27821417.01	21813904.68	12853549.59	13763170.93	741227.871	635876.9663	367335.5642	620189.3713	479009.8175	8374697.804	8047725.92	8420847.551	9793663.01	9314301.163
NP-014287	2125393.681	1517083.99	1583001.284	1026269.1	3669449.924	3043109.244	1570240.055	1275384.612	2400774.047	1816323.412	657340.1112	586711.6171	903548.6208	748333.8562	738903.3369	755824.6282	817564.0907	623968.1221	342989.6214	498681.7245	1966956.956	1573108.722	2650289.695	2555870.409	3033797.166	3009207.377	4755508.172	3943023.276	949641.9735	601217.7027	5603587.836	4385249.651	574849.8537	592093.9229	5730709.746	4022766.795	12386373.7	10219526.66	30972980.59	23421418.52	374489.8797	218275.1431	425384.4111	162019.3891	140330.1137	4347663.797	4642713.973	4477705.363	4821998.979	3886940.11
Salicylic acid	12697570.35	10949176.09	15554883.08	11386753.26	12207263.51	10882011.68	13845842.26	9410423.447	19061932.18	18228035.94	10992000.28	11422087.78	10203656.57	9983137.073	20495856.1	19722642.18	12040283.29	15737261.89	2962918.819	8207021.847	10363952.77	10263406.71	12158640.02	11586597.95	16118586.23	17199493.23	12817805.78	11171438.09	17690175.26	11317229.95	29122267.6	26234358.92	24481057.58	20673113.48	27153684.94	26923143.04	23512704.24	22357777.58	26763304.19	24341854.42	35537.29848	144515.6707	249062.7856	191286.0799	196996.5966	10380165.49	7944233.707	4082887.335	6860799.314	9250327.176
PHENYLBUTYRIC ACID	4101290.351	3754189.623	8563209.801	9462843.143	9232212.555	8889772.516	8370886.184	8228409.446	5744619.584	6134976.878	3728572.772	4142786.25	8971276.443	7580383.216	7503444.992	6858432.634	2683316.844	2358691.357	4688647.819	4660484.155	9002283.939	6626427.957	6788662.224	6734781.319	7984887.616	7274245.423	9597674.342	9614970.928	5347173.975	5243553.387	25080833.38	10134305.28	17103877.43	17016438.08	30653393.19	28052678.43	9787095.467	11033892.5	15586403.32	11802653.77	853779.6899	781546.0434	911970.3826	833065.0775	894391.1339	5422026.764	5555423	5887202.13	5091597.909	5628034.786
Asarone	13634415.96	8324416.597	4568279.432	4617079.401	26524281.98	23996832.27	12264621.7	10968335.41	6565268.524	6955455.009	29133810.18	27584455.66	16356797.2	16498803.57	5464721.98	2432654.682	18269687.12	17797593.83	11733228.14	11062942.53	10102448.75	8016984.123	3550071.644	3086138.967	26067825.6	21414159.15	3514199.97	3789171.439	1404225.61	3907859.316	6966361.439	8017773.023	5895250.789	5162748.914	3018662.557	2852966.773	4737008.161	3809456.26	5796963.045	5610674.074	514646.5217	650709.5813	607943.3009	684634.9115	627929.9395	2868503.565	2836045.624	2638026.954	3308258.709	2699688.827
Glycylglutamine	1671939.936	1628352.458	5525139.588	4812176.541	2050606.244	2182618.77	2590262.65	2157993.027	6266825.349	3083758.097	1653948.543	872595.5061	2775923.967	1970340.024	4530321.532	4227204.346	2926335.669	2257637.575	3106554.645	2648436.031	2661228.66	1863230.176	1606861.019	1374235.549	4552598.777	4266359.464	1308973.966	1465991.903	4106940.519	3174996.916	21394684.97	20475749.25	13858700.19	12603839.48	10542791.87	9528579.411	28811937.81	22936549.77	30487758.15	31494636.54	152435.3045	129198.1005	153409.8675	139457.9071	127503.4371	1430827.012	1388333.838	1345092.462	1327397.627	1438670.606
NP-022531	1961005.666	2000779.699	6384005.935	6053611.012	9297053.065	7505090.923	1098400.551	974584.3926	10458259.28	9279727.751	12209652.18	10002434.4	4066799.539	3767929.049	13833212.34	12930647.76	1185714.572	1370787.908	8671468.141	7489660.148	593785.6118	406213.0536	3648388.355	3645863.3	7389191.334	6832800.272	3682459.002	3717344.983	12562738.93	11010298.42	28277716.15	27971308.4	585454.2689	596425.524	1442434.428	1428966.966	578140.4079	749162.4522	1694876.913	1272630.561	61384.02692	71005.1155	83471.89863	64126.79321	70152.2632	3101014.488	3093929.013	2989536.457	3110291.48	3012593.344
(4S)-4-{[2-O-(beta-L-Arabinofuranosyl)-beta-L-arabinofuranosyl]oxy}proline	24020704.31	23617199.82	19169568.59	20622825.42	29498255.74	26960099.77	13577418.89	14596981.45	15255411.5	13342545.56	17006485.39	16025783.95	16493440.6	14426052.04	20839880.23	18179751.98	9687751.963	7535121.342	13748280.22	11908575.01	12852482.63	11524026.27	21324850.52	19038906.92	10432019.06	10954313.57	21302679.78	21874703.76	14270566.19	13365360.03	8672778.377	8212078.992	13268454.33	11243236.92	13958223.16	11899101.15	13865948.35	17827538.36	24277585.11	17384502.18	40223.24809	33831.52055	51371.75988	34485.73274	37057.62796	7993407.706	7789561.722	8283009.032	8062032.499	8594160.704
Valpromide	2322422.208	2213260.308	2632883.846	2619602.735	1064944.021	920436.0922	1948377.079	1846555.145	1260336.81	1298315.593	1053655.312	931865.6069	1229186.339	1181963.819	1098892.392	1025037.156	987812.4161	1017220.612	1129304.963	1041997.503	2443246.891	1986106.65	943240.2344	853527.419	2244986.928	2394254.259	28606258.27	29031505	1064101.189	881342.8703	4284356.665	3727264.653	2590010.282	2443517.101	4480836.229	4502122.062	4291673.621	3830354.71	6392357.295	5820848.836	174618.2028	160124.4212	134577.5179	120598.1845	199556.7008	1518400.035	1481550.383	1465934.016	1609819.853	1541981.75
2-Deoxystreptidine	12022070.42	10130039.17	20930809.04	18463882.46	9711707.057	8113836.64	7985939.706	8826385.738	16757192.09	14227872.5	12336952.73	8062904.188	10653867.34	7279622.787	14052689.24	11247485.11	13225680.1	11314077.26	14650341.25	12419979	6648669.928	7990719.835	12700700.24	9574721.747	15305762.27	14104371.42	9838611.434	11288346.43	15363425.15	11710502.08	29473154.04	26026958.47	13089405.06	11667836.87	27068377.5	22319488.68	24645835.38	16578604.55	22880610.4	25635972.61	562768.5299	465390.6278	517850.5738	888201.0039	671979.2028	6150659.999	5572106.668	5592584.395	5948878.772	6766466.943
1721109	11851072.49	11207347.29	12906795.38	11312083.85	13053819.31	13423353.45	13439363.77	12347744.74	15768901.4	14144217.75	10080948.03	9208359.489	13424919.51	12878747	8822813.066	7639242.568	10846400.59	10034632.76	14028512.22	12701260.04	12458658.63	10833550.72	11327524.21	8789087.18	11022171.72	12759235.13	11804463.42	11144774.67	15173765.81	11870618.88	23913481.97	21738117.85	27545626.29	25719742.87	28315734.32	26096284.3	22890023.78	20522292.84	24137072.32	22864113.42	123800.6275	114933.4268	146990.2997	94841.30745	574229.1011	7575171.017	7767448.971	8053603.088	8068144.362	7691694.219
PEG n12	9208116.882	7707040.829	7975392.113	7626125.173	4543277.62	5604263.107	6203677.982	5719422.634	6844604.625	5742468.125	4444192.17	3629846.94	4804013.574	4937110.339	6269862.029	4980349.746	5770412.771	4811183.482	6987488.249	6869467.254	6491788.813	5354111.719	6200539.202	5781936.748	7446444.297	7986236.186	3558727.591	3837046.895	11986451.78	9509421.271	23456442.51	25126552.68	10572702.77	12151007.87	25633951.64	24751469.83	15092209.51	29608615.49	25377579.48	21075717.67	1767135.868	2027669.606	2050480.792	1804773.765	1755791.398	5893496.513	6000417.075	5848375.089	5952173.412	5640770.264
tyramine sulfate	9225847.895	9047159.304	11579152.07	11794270.5	10201043.52	9073691.509	11035402.01	11573989.53	14059870.7	10895703.75	11417090.48	9132772.293	12150958.03	9553946.897	10391562.07	9214153.251	10642730.92	10124322.27	12009616.08	11638140.08	11784286.53	9604501.763	8870968.723	6957392.941	10955130.89	9952796.852	6977379.568	7278289.555	14439578.24	12439713.28	24254516.19	22392062.5	13636700.95	13998030.77	22903763.38	23058664.54	23496507.58	21189031.98	27357231.82	30331134.7	163202.826	77217.68923	97608.28304	77162.49974	78441.87795	6581819.727	6266224.654	6485923.974	6805676.074	7069813.329
2-Phenylethyl D-glucopyranoside	10362217.19	3854214.316	6130313.634	3002698.774	3540758.59	5290064.541	5972204.139	9000272.694	4021564.791	2647881.985	4497006.644	4075968.225	6626664.192	4535628.547	6557149.459	5984542.43	5523966.196	5809232.217	4747693.054	6194111.465	6682010.306	4499352.325	2799616.072	7448494.176	5788970.398	6043074.547	2715554.342	2356383.722	4548995.679	3843929.014	19178148.51	14548249.55	13086699.55	10231320.52	18119612.7	16062775.83	13728006.4	12327683.5	31513602.22	21014907.09	1387009.139	718318.6044	770507.4351	1220914.485	1356045.066	3050631.308	3238329.834	3515237.465	3699943.834	3062326.256
Glycerol 5-hydroxydecanoate	2088038.72	1945951.178	7215320.707	6815690.298	5265261.095	4294622.524	2384984.393	1795866.546	4866126.882	4553420.315	5090681.433	4677258.571	5362576.697	4361997.784	1552404.979	1528957.117	5118035.371	4828445.333	3526988.966	3368883.201	4968229.903	3901382.228	2218754.628	1689879.324	9409277.149	8876851.635	3492910.065	3458578.672	10086359.67	7936707.234	28248214.19	24815347.26	23280673.96	23076000.72	23098940.84	22315437.16	11256908.32	9604507.649	12709454.58	9683288.267	520935.372	592930.2684	514496.6959	568450.0506	203328.9742	2614602.873	2631579.452	2596865.343	2701677.051	2561473.963
S-Benzyl-D-cysteine	4721174.823	4201054.547	7463388.824	7181403.598	3290287.363	3132356.802	4135455.277	3808171.484	7474620.525	6661866.119	3267928.997	2373018.502	4889521.777	4554351.716	6442167.803	5899225.437	6816564.213	6193184.033	2968339.607	5092429.387	5075174.726	4386507.388	5382437.68	4804708.482	7171810.268	6368346.898	2401191.658	1526730.278	10727975.85	9419862.568	18671372.03	18329760.05	8495470.275	7613916.276	24542052.3	25114226.57	25660282.46	21980306.71	31989803.3	29501879.33	75560.56058	85382.45377	199628.2373	54405.93003	45665.33909	3940338.228	4009997.239	4049674.95	3768866.47	3935204.773
2-Pyrrolidone	9558071.831	9881656.584	8831846.789	8674412.933	3812677.458	4409854.348	5866312.274	6588734.069	8437077.784	10693473.39	2652860.337	3479554.613	7076366.038	7828431.408	8995199.692	11203753.83	12460594.58	11199436.44	10553634.23	11850931.61	8504103.198	7960072.583	13712046.59	12832236.39	14292651.95	14526981.23	2932321.078	3287544.495	12325564.4	11080109.22	10093791.23	9322930.103	7763968.458	6735010.784	16556115.7	15451799.02	20081213.44	28953290.4	13706512.17	11042678.13	2320917.342	149677.7307	161874.7524	2048457.34	141015.6792	4690249.949	4952032.124	5938314.834	4977074.693	5387584.381
2-Keto-glutaramic acid	7681710.697	6542748.091	17944317.25	15742668.66	2893703.866	3984697.364	2729665.886	3824443.485	4608002.066	5045511.035	3702875.131	4863386.218	3346042.783	4071968.245	22239266.12	27914346.03	4856252.591	6102506.902	6993046.551	7328434.434	3297099.605	4107398.241	7535836.895	7973430.415	5350968.656	5930752.16	3024804.941	3331604.847	15251781.75	14522368.02	5995484.976	7472565.653	5689608.832	5580117.176	9454480.49	6196834.641	7121427.882	8450550.065	6377316.161	6869639.204	364714.545	360803.9234	415346.3234	354895.3907	733726.9132	6525729.002	6884499.227	7814735.113	6976840.939	7056283.091
NP-002855	4694975.501	5445664.601	3654357.359	8498496.15	7012991.18	8032938.54	21007592.97	4245590.152	7632434.134	5170075.749	3338157.274	4794105.724	6870072.007	6869410.07	4069562.23	6570217.139	7175634.677	19383489.77	7134111.51	7124476.463	5067409.651	2070676.76	6076097.904	2065810.01	25337193.04	23276393.81	7248966.758	12423634.89	9454535.544	9021625.672	9300399.316	6015654.806	5916390.04	4838143.56	6138254.911	3788938.205	4670814.366	4324518.966	6533341.423	5973476.785	3670516.084	1876645.999	3761846.549	2573486.574	4271691.679	8883944.034	8010679.547	10125402.07	8595797.578	11470192.83
H-DL-MET-DL-MET-OH	16473919.51	15828300.43	14132894.49	14525986.2	11004806.23	9760966.052	11059607.18	11303534.18	718777.4253	12167601.01	8898403.06	8433279.642	10621960.32	7977417.236	9069770.702	7304633.384	8698138.552	6993214.952	585860.7024	8402843.417	16915045.32	14009475.65	12489146.98	11818599.66	27309063.44	25783115.51	7386031.442	6999555.423	6406719.426	4810356.246	471639.7664	406449.1021	334156.6103	398346.6133	483505.7685	1115166.173	418727.388	350894.2931	498373.6128	587589.0453	192429.0052	182445.9574	179810.4349	28383.26366	28625.50169	5413884.941	5239487.668	5318163.069	4930964.705	5676058.731
(3E,5E)-3,5-Octadien-1-ol	3302434.868	14168197.85	4190400.476	18669085.96	27511349.6	16410231.27	12914313.42	19106738.92	3898539.631	5477800.243	29910691.9	2739030.997	16531781.54	14069746.44	10921494.61	12810157.8	1890650.8	4212185.218	11367385.45	6134375.73	20245366.14	17627917.24	16408274.87	17157568.7	5171295.097	21049471.91	4136421	9204085.438	4442097.301	8029088.796	16152766.9	5360085.518	8555191.914	6779608.946	3890281.03	5285408.862	9047260.225	5907173.113	3053500.664	5690298.587	3143128.008	6166226.181	3139038.235	3395234.223	3332552.038	18579252.5	18902772.53	20509493.32	21074016.01	20200190.1
N-(3-Hydroxyhexanoyl)glycine	9460033.873	8717134.869	14194845.84	14659670.05	7002879.631	6950605.625	12560396.05	6554992.443	10512261.02	9010439.53	11873883.88	11806177.09	13594107.68	12410592.02	16417525.84	13295804.74	12110861.45	8634998.793	9053025.226	7087891.975	12394440.57	10420782.5	10694080.3	7528243.973	10698654.12	11174825.78	8059710.341	8049182.375	15405928.14	12770074.88	14951198.19	16056325.09	16938230.01	16130053.26	15039494.33	14796286.68	24615092.08	23874547.75	21097490.74	19574781.22	135865.8736	62569.01865	160072.2459	135635.1724	130461.7575	9102680.488	8406147.351	7789802.489	4733174.85	8336240.402
MFCD02728197	6034822.999	5685618.045	7717724.953	8229143.366	10202011.68	5474846.44	7805439.461	6755806.5	11143992.31	8601289.961	7672709.776	4970370.954	8078093.453	7019318.479	7844463.4	6593432.829	7501672.694	8544763.595	6066590.336	5033109.794	7277438.987	9245522.093	6601340.944	6106092.395	9808809.46	9756703.391	6507001.139	6739413.728	7734334.358	6867211.333	23969723.9	22009895.68	16808406.32	16237233.41	26389846.3	25139111.62	19475768.51	17071175.98	19383629.97	17806168.96	36513.53338	43549.90263	39446.49478	38197.63779	36873.7543	4183265.24	4298836.075	4477797.705	4756040.937	4297606.805
Guaiacol	9850557.963	10139973.74	12687951.73	10719085.26	13875771.25	12999299.55	12260274.18	12860112.29	15588094.98	15149382.88	9558366.603	9345901.404	10949218.75	10896356.52	7072688.888	7605009.575	13323699.2	13348370.48	13638892.53	13316568.63	11011562.81	8566141.6	12499931.2	11481979.12	11706372.45	12897066.77	11194372.21	11776752.93	14402090.5	12955074.9	27099916.16	26815687.98	26161336.89	25353474.99	26072119.23	25549999.59	21603631.26	21150218.61	21348191.6	20012771.96	1731640.311	1551118.438	1707039.762	1643388.741	1636404.423	8500953.983	9607645.565	11115554.77	9949151.807	8806615.547
4-{[3-(Hydroxymethyl)phenyl]amino}-N-(isopropylcarbamoyl)-3-pyridinesulfonamide	4395870.53	4101165.901	8363277.064	7918383.299	4142247.614	4008000.34	5571804.525	5330839.012	8735869.677	6950941.022	6030600.579	4843117.864	5998821.745	5690103.406	6565287.882	5865653.038	5539475.912	4864594.619	7041302.176	5332316.352	7147642.063	5876949.567	5049485.408	3597724.472	10061080.24	8313867.105	3686627.605	3773178.57	7694214.18	5333067.886	23172895.92	20887418.9	17299940.12	15232936.57	20586569.17	23177041.4	14146174.04	19705193.72	27626286.83	26101614.34	64532.59078	68207.46317	74798.88071	63375.96803	66617.88853	3956323.932	3915670.699	3845363.155	4171202.222	3925401.372
Pheneturide	3229927.868	2852188.98	4185979.956	4128937.074	3050368.435	3504206.104	4448771.837	4121542.981	5097854.692	5835165.661	2292388.079	2717267.679	3652387.127	4321641.759	3827631.222	2971655.098	3545100.668	2540261.534	3369832.532	3928587.587	5290097.277	4713153.465	4446670.242	3794823.488	6528948.657	6868627.29	2889389.809	3192495.745	6680257.769	5661177.289	13103059.36	14860126.22	13495816.66	14585370.63	14981834.9	14016223.4	17876631.93	17486828.56	27265449.58	23006509.97	77239.75742	84884.53618	89793.8626	81601.47927	80207.23984	3191863.003	3140358.801	3547799.62	3325006.869	3654929.913
JUVENILE HORMONE II	1158964.746	1046965.493	2214393.689	2095152.188	2628623.105	2309204.364	869473.4439	736957.6291	1983613.726	1997669.36	4902316.019	4367556.556	1160378.614	988990.7957	2008379.683	1736495.058	5691706.919	5197842.472	2314465.009	2126518.199	1135722.62	815660.054	1321186.785	1327343.376	2609232.423	2721639.985	1593800.054	1537540.349	3713827.242	3044781.159	26667546.82	26164278.04	7992064.319	7696283.464	5655636.826	5346794.106	6807793.843	5575487.447	5163353.402	4869894.741	87282.79418	100106.8879	123570.58	93283.54408	94144.69325	1910491.406	1888071.844	1913677.418	2068117.188	1941314.474
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name)	137406.6554	136790.2791	272237.9958	610478.9771	2373048.711	116010.8497	2475849.15	2168696.436	3987917.42	248555.9069	137447.8763	329328.8358	259219.031	256416.1721	2452096.135	166885.4673	131709.2281	142776.2914	3237262.961	197876.8704	624587.9387	209042.606	133986.409	96646.48805	570802.1882	358107.2928	115432.9112	111765.8965	557915.6181	2519383.682	13004092.58	11907965.97	10909879.3	9376612.744	4094778.605	6240482.639	27469335.84	27047775.18	7349984.994	7736916.737	33286.95897	34832.83866	38015.90638	33514.62941	34591.62656	2975054.078	3188679.904	3047893.635	2566529.762	2626320.676
N-[(3E)-3-Nonenoyl]glycine	3043780.734	2956457.387	1989527.712	679050.1045	6852963.08	6112849.034	2131151.092	5254352.989	3415740.975	2562438.967	9741851.127	8995998.249	4574388.68	4039560.609	983201.5384	911739.2186	6179888.214	7117475.013	8269796.616	4782094.673	2128068.852	1600972.011	394236.2811	372314.2956	11768532.48	11127582.7	1112455.913	7186866.911	981115.1231	976847.074	20559272.44	20482193.38	6911673.862	9935966.03	2312109.876	2465659.873	28383872.11	25261671.59	13148649.17	5538553.4	118370.5978	171233.6752	120498.0508	130149.8195	119140.4097	3260880.617	3373712.066	3480431.884	3292900.264	3253339.056
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide	2288365.527	2400152.634	3170451.668	2587985.062	1157278.034	847277.662	2090001.941	1949209.015	1992608.717	1893479.888	2754822.421	2496322.89	1165796.341	1934020.813	1922280.739	1695173.148	2794746.994	2629226.797	2273141.273	1650493.615	2933232.078	2020112.213	1715789.565	1258241.497	2761519.36	2662934.343	1108209.601	1102878.388	3847145.06	5851592.123	10624798.83	5392178.752	7123159.496	5818517.891	30994917.43	32373795.97	9865565.959	7283519.77	5633375.063	15212876.29	1323576.29	1256147.132	1343373.495	1146402.552	1231222.831	3380085.799	3022074.34	3485378.227	2901969.867	4119994.61
Catechin	632671.8275	612752.0444	879265.0521	984546.4389	21261412.8	20328770	582787.2412	724312.2641	1610159.038	1433965.972	20045563.33	17833925.09	804302.7627	732430.437	1033454.068	792380.2409	1235595.852	944033.4534	1052648.415	696195.0468	1260268.476	916777.701	740886.86	612993.1291	581438.6798	608464.1747	2982065.047	2966285.165	1727999.858	1580041.796	22618566.9	9204221.586	3459120.876	3141588.137	28410165.66	26819704.84	3514606.05	16159208.61	18093609.44	18174870.66	219377.8404	177365.4795	232948.9059	199792.8989	211680.8898	842463.9366	809103.342	723696.1375	726498.4767	804648.5556
4-Hydroxyprolyllysine	3899266.143	2607377.442	1773312.093	1745847.638	485558.8556	985385.3817	598543.3748	11509718.32	1436367.23	2265351.526	1605725.646	2208865.105	1867632.687	3708904.652	3279095.662	1559808.685	571607.5797	2484900.531	1779238.095	1648951.159	1625022.226	2823543.892	14425171.74	16592545.64	2654748.454	1141320.448	787985.193	389077.0585	918378.733	336569.3016	15113548.12	15712132.77	5692386.628	7489737.907	18467983.66	919394.3897	16190203.28	4149360.796	22308498.85	22571714.34	72220.144	105143.3124	73096.9225	90034.95885	77979.13048	4162361.296	5209758.427	4699222.413	3845282.626	2118102.854
N-Acetyl-5-aminosalicylic acid	10171266.92	9219905.989	20182678.22	18235742.27	10804939.5	9326701.444	12033630.93	10706320.4	15877448.56	13786179.33	7034141.68	6947619.292	10863196.93	10060795.88	12425854.4	10473157.89	9444692.343	8595423.749	12836139.13	11162805.8	13141724.81	10983726.96	11422094.99	10087061.31	17808231.21	16777098.55	8051989.23	7645963.196	15728005.76	13555769.38	18548496.46	17944885.3	20368541.75	21595006.15	21869169.47	23903654.62	28093020.98	22367010.67	17552754.76	18921991.28	27025.14451	27535.20596	32241.65995	24768.83916	26057.43161	7432712.651	7200349.848	7260141.458	7236144.373	7718454.385
pretyrosine	8333699.747	7085023.36	13970752.61	10268959.4	8004068.046	8059572.139	10454021.74	9080740.698	10198708.08	9985521.736	6452807.59	7730510.766	8551971.608	8261156.917	11360043.34	11736907.73	14057113.71	13270123.25	8361857.996	8829721.145	8268378.297	7595289.008	10092375.02	9293888.146	9288383.333	9473816.838	5724218.411	8711799.94	9975011.909	9618233.991	24962396.42	22632356.63	10948996.57	16746740.76	15126306.4	3611697.224	28447108.7	28917750.07	20760267.82	17968730.66	95186.20186	84052.95839	168387.0742	88467.94708	93573.16359	9660801.374	10425661.04	10408647.86	9528468.188	8974104.391
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid	14401661.75	13813231.72	17644225.47	16085167.2	18338310.74	19979093.12	20440802.27	17724379.18	2844336.88	19775991.79	17626869.43	12229305.23	21223726.96	19522019.43	13774478.21	12879321.46	10870878.57	10886353.92	19931778.98	22190980.77	20547865.73	19922958.53	15495054.64	15874377.98	24811372.24	22889682.85	10526595.8	11494852.48	17513385.24	15639456.45	4480710.535	3168064.71	11231406.4	12442916.11	3240240.559	6291352.774	5037849.358	2788215.196	2730981.124	6099562.001	589883.7121	156332.2331	212493.3702	484014.2865	631108.9235	9823468.89	8890564.867	10959216.49	10810776.44	12430415.31
N-Phenylacetylglutamic acid	9137262.023	8447425.811	14742825.95	14208616.88	8572123.23	7437340.051	12554278.98	11608472.18	12662661.81	10770637.45	7633774.097	7212759.76	12036585.42	11392866.97	16504947.2	15137871.78	6388672.042	6945058.531	11364364.94	10795134.4	13707784.89	11589939.87	9726592.446	8933095.504	11973197.64	10766844.96	8163826.317	8093439.029	12952940.22	10459139.89	20452082.32	20136189.82	19782909.67	18546488	27427817.4	26147633.33	22225458.05	21564262.43	25846301.32	24559029.97	31917.76447	33088.26186	37163.5804	30077.96283	28572.69471	7001197.756	6894096.632	7344402.442	7359646.76	7508927.252
Piperonylonitrile	512903.8414	275828.1556	606343.7104	567547.895	842271.8464	855363.6053	1096320.817	259145.8734	518531.816	500954.0951	703776.9076	637090.0836	1853293.404	1427456.36	1217608.857	1365917.586	607063.2708	546294.8774	1714470.2	1536262.394	1162373.515	1006618.973	382777.6458	339855.139	1047542.974	938910.3524	1257745.274	1512179.143	644612.1675	466341.1638	21220168.4	19636726.11	9528014.295	10474354.43	20591211.3	17737594.65	12228278.43	11008305.57	29542154.83	25007312.58	48170.16706	527213.3717	1517618.215	495569.9618	748120.3532	3181429.189	3161852.934	3021057.434	3014741.812	3094541.862
2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid	9751754.056	8930148.111	12451706.01	11810307.39	10278972.02	9681559.097	10717725.17	10464703.04	11083341.73	11141176.33	9486799.393	8724779.157	9903529.886	9631152.433	9964721.477	9670541.653	10069385.49	9779925.418	12965553.03	13423678.97	10748346.07	10224750.85	9641987.968	8736571.505	10857306.11	10873523.28	7869110.789	7210579.993	13186815.39	11224730.76	21502714.79	18711625.35	27595155.96	25532247.42	23743617.8	23118520.43	24070264.24	19782836.34	24107229.79	23955915.48	36844.00355	140414.3289	91324.47912	67905.64298	69812.38498	8024456.159	7774525.158	8223006.708	7609563.241	8681832.615
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide	2727643.109	2499206.615	4761207.391	4146318.427	4338636.725	4017433.95	3393686.211	3257333.131	3900987.961	3410560.642	3554310.094	3155285.057	5366268.648	5193976.62	2613852.437	2374618.997	3615814.957	3276381.324	3581898.602	3430183	4446330.017	3964602.48	2355177.205	2262896.851	4845275.693	4884167.484	2688384.36	2743093.153	6382493.674	5136265.081	25502838.1	25483609.36	15064909.81	14170755.43	27308542.23	25977885.09	11958137.64	11392656.59	13488384.91	11778091.31	29209.29065	32001.75719	34535.97431	29856.23397	28419.61417	2745914.284	2860735.746	3041173.164	2923364.773	2797445.142
Cys-pro	234410.0369	192167.2205	386780.7968	441321.5881	285248.6561	222839.062	182494.3313	457469.9276	448470.1966	418401.1094	293754.0991	260246.7313	375318.6549	349843.8025	858168.872	892623.8664	228729.5325	224962.7099	431646.1888	343781.0959	397038.3688	258122.6354	194528.822	206577.6123	398503.4427	204360	263008.0492	272452.6032	349051.9853	246774.3689	1103369.045	1437699.111	1022074.022	1091126.313	987092.4457	1225484.32	566031.1837	934755.3555	2760935.393	2096574.793	51012.86354	28491.01745	56194.43009	31399.28328	52472.29606	20551056.51	19799709.7	19908802.18	20034359.34	21324678.16
4-Butylresorcinol	4119621.656	3721321.398	4504755.471	4454218.808	1989469.133	1378497.381	2575893.301	1780618.375	4497927.708	2769931.644	5583867.462	6806846.286	3316904.421	3320051.828	2602149.577	2848434.036	7617139.607	7068130.116	2433611.256	2162009.656	2922663.243	2851805.686	4671593.709	5696560.44	6235715.905	5590275.995	6069138.792	2096617.414	6042265.997	3797660.088	14512546.62	15178443.92	9257569.343	7498697.612	12755631.28	12217438.51	5031489.106	10175609.82	20849397.08	27406532.56	1496057.893	409197.0959	1244651.425	444482.9031	1251076.214	2640929.144	2449750.789	2488995.085	2496712.85	2866722.633
MA4000000	7221374.68	5576785.279	11329340.45	12104004.95	2647487.339	7125410.193	5573488.949	4672871.67	7377490.518	6818579.204	8090581.822	5794592.967	4354330.286	6477362.451	11023335.38	9271283.487	7012127.521	6236567.257	10828180.27	8081434.278	10734181.76	6461148.639	4871568.932	7432134.874	11163886.1	11747455.31	6172722.414	5456654.668	12736224.18	10611098.94	12979310.03	21213824.27	2163783.679	2266138.061	6033290.291	9009556.059	8306320.622	15378500.27	24195490.08	25552739.87	2345615.763	1675388.765	2406676.212	1955431.205	2175562.285	9186642.392	9429690.767	3222923.359	12838024.59	10051125.78
1′-Acetoxyeugenol acetate	4735856.537	4518992.735	6466177.75	7887512.754	6401360.135	5241768.911	5009606.484	4939161.999	5729101.594	6953290.536	5037599.257	6146390.293	5043907.403	5005695.188	5724252.104	5125861.533	6782903.403	6770085.246	6442086.861	5762111.207	6079307.881	5071787.313	5457849.398	4872940.96	9099169.339	9150575.313	5071485.697	5348443.943	9462904.166	8009370.152	25470970.15	25128505.91	26498976.55	25714657.65	21458586.91	20853803.32	21122208.77	18640197.19	11636266.78	16238939.4	266614.6548	100885.4613	150951.1817	224718.1915	166492.9799	4896017.179	4815245.17	4854011.554	4788332.437	5014883.32
N-Acetyl-Trp-OH	9589346.774	8913098.099	8023669.471	6729731.681	3247963.596	2812489.171	6418448.999	6375262.329	9032909.337	8235719.624	4966527.545	6649317.512	6791049.382	6243051.505	6630269.193	6029869.849	7185179.987	7330441.996	8818794.127	8363817.579	7754092.535	6373092.704	7824972.809	6359116.244	9801428.419	9801402.216	2319823.093	1912190.29	6438141.355	5593018.906	9654997.581	9204128.734	4849060.7	4701865.954	13733278.21	13531520.91	20686339.96	18638473.42	24811958.86	23425040.93	73487.42254	125815.3856	149645.4225	34027.8873	140902.7003	4604621.424	4710339.271	5272179.142	4864667.292	5106163.202
L-Cladinpyranose	5091197.048	5897994.209	7333617.17	6528415.598	5714830.942	4940242.511	4735719.765	5414315.595	7760498.296	8101595.175	5945781.535	4113669.718	4687007.552	3952201.779	7165748.511	4270797.973	6573095.325	5830854.24	4400900.292	3988498.239	5191199.539	5167568.65	7245841.689	5879251.388	8467714.005	8156667.273	5569537.628	6465560.911	9046715.731	8207358.163	25319545.26	17995827.31	15714286.82	13487527.33	13685740.37	20170261.76	18603763.86	13488099.98	13026522.69	11814866.31	557860.8775	281410.1848	584860.8888	262204.3174	633877.7355	3654265.571	2899352.301	3384563.508	5249633.722	4628549.236
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name)	9105804.934	8866214.409	6719948.607	5847458.829	5767632.598	5473318.53	6829285.457	5755278.88	8576367.14	7641888.279	23527357.11	19033173.65	7574817.957	6461363.463	5813345.798	4608378.696	8545085.851	7614083.745	6945216.442	6947998.522	7279200.923	6856964.534	10238489.52	8597377.684	9295107.681	9769507.594	3733945.328	3387084.658	6623872.638	6088337.008	25714313.75	24268757.46	11146406.96	10902262.89	25295141.91	24674110.04	18918103.07	16232258.78	23956112.65	18074092.6	136595.919	157637.3306	152495.9283	147620.4547	141990.7617	3976617.775	3849038.902	3728657.465	5391020.314	4056051.604
QLH	498447.0298	431128.3362	513147.9646	496673.175	2232195.083	1769320.576	1697543.337	706320.1369	677009.2989	687857.8558	370251.4099	3487157.101	1101046.211	781005.7703	1140921.793	1981747.76	338443.0229	675121.5496	2978858.84	3008274.231	457935.6573	604360.1296	1433906.029	962390.359	698985.3572	858210.4946	384936.3145	360179.5669	528537.0445	443620.5501	2703364.736	2522302.727	4242803.736	4872610.792	9935034.11	10713891.44	8522267.077	8761011.973	32919878.35	35964554.94	57755.74108	37176.92454	77630.88265	40764.35882	48914.56511	1628521.962	1834830.288	1637964.618	1033176.994	1521376.732
p-Hydroxybenzalacetone	3552063.656	2504699.301	10604301.46	8444766.076	1921940.828	1960591.157	3460685.943	3388993.156	5759468.731	5452552.018	1765189.306	1594710.21	4478425.839	3450001.622	9023491.439	8004806.491	2369117.956	2505640.318	3434661.505	3569787.919	4165223.65	3975654.777	2567964.508	2054635.858	5235655.051	4974095.919	1802522.047	1787586.233	17075740.45	13483515.28	25101265.39	22610816.33	7171672.32	7657697.64	12474110.19	13609894.29	9803799.111	9513954.477	14789635.83	14424786.38	213079.6193	206212.0376	245376.7112	221392.4845	207075.85	2779689.028	2720089.306	2712522.538	3026099.2	2810696.767
2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid	6053390.155	5430465.767	10441274.72	9889081.048	6441354.59	5941877.643	7590017.328	8236429.864	11255521.65	9021687.868	5245704.526	5434358.099	6577083.253	6783545.673	10677782.85	6811678.227	6029486.223	5739470.542	8078270.005	8570584.104	8547137.85	8164213.552	6988275.265	6901316.266	13636056.07	10340280.63	4564627.971	4902321.793	11262995.53	8170405.702	25785114.82	13634936.68	16935447.72	16153407.49	24225240.82	21148876.85	16372531.22	18271143.98	18826981.18	18629446.51	143409.8959	482073.1417	272556.0917	131304.5125	258498.9289	3666732.049	3977828.626	4975265.275	4355318.371	4394043.225
(E)-2-Decene-4,6,8-triyn-1-ol	9870036.796	8781416.302	8678131.761	8068904.615	5722109.38	5022808.692	6102987.097	5305785.996	7556985.498	6608846.959	8116778.101	7319781.178	7506449.156	6834687.67	5926215.688	4927473.088	4759212.537	4603439.147	9724679.039	8694553.113	8609820.85	7022970.859	6171302.725	5050677.064	11348872.83	10073047.09	15696939.47	16180213.81	4051591.815	3172014.758	14298438.26	12309703.02	12429253.96	11814828.24	17639031.85	17886273.59	13850843.91	12566137.29	18666341.2	16001480.37	60352.39086	51987.38676	84630.77316	50058.02194	50244.59943	19206912.71	20126822.7	18643477.49	17131951.14	18115709.89
N5-(4-chlorobenzoyl)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide	619186.5508	3262375.496	1057203.764	5832480.538	862158.4415	3622481.863	824934.3522	2996824.972	438929.9511	3483274.042	1041596.494	3117547.207	1115750.206	4108729.99	867415.5914	3465315.697	772593.8597	4650194.894	515782.3577	3610472.109	1722689.986	3616199.099	1225569.245	3727940.829	1226470.158	3883683.041	2081947.245	3187617.758	971335.6205	3622568.155	1291449.397	3571231.181	1111382.419	4075318.969	571636.1305	2342365.097	583775.6587	3073816.902	633005.7978	3172933.111	4348284.639	3884208.329	3998374.793	3878843.961	4345562.905	21430200.85	21680050.18	24395238.11	23588815.32	24307922.73
Clavamycin E	9451196.149	10677089.96	13866885.23	11969184.96	8034375.885	8617518.02	8211035.636	7475273.853	10764578.19	17408865.34	13963034.32	11513443.2	9121596.101	7426080.985	11607741.66	15394757.81	12276572.26	8801603.397	13778208.64	14236389.36	6039455.484	9655497.472	949889.505	7221186.782	11374177.29	10891819.37	7036981.513	4881574.521	13684797.11	17265453.08	25379541.27	20045149.64	22522353.91	22574162.85	8543706.631	9363561.364	15912500	7397428.738	11556313.87	10073428.4	87717.26441	93667.17148	98790.1719	92189.58237	91830.39083	6647617.694	7142511.124	8785156.679	7116155.353	7818427.737
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid	2934654.91	3095530.396	3837515.097	3508494.93	4622347.459	4624862.201	4212372.517	3453139.15	8174416.397	8362175.714	6359586.243	6719477.305	3761716.13	3080231.767	7217597.377	6166398.034	7834545.402	8214861.218	5168287.385	3221321.089	3287261.902	3185330.453	5044342.391	3688321.327	8075814.255	9003832.909	3212500.974	3388797.119	4340291.095	3161686.598	17094391.49	18766868.81	23996671.12	23836159.55	17585127.06	18423939.1	14756791.53	21319279.65	16681717.8	14152190.24	787174.6835	529909.9316	599878.067	488603.8656	402220.7023	2700497.256	2776382.839	2586598.935	2466877.075	2336037.847
L-Histidine	2790637.214	2117807.054	5134535.345	2799963.131	2285637.466	1707971.158	5469365.525	1853962.687	3022123.831	1635833.64	2452510.734	1481747.127	4125814.315	2101457.62	4881680.365	2291192.002	3169511.052	1549154.068	3515505.222	1375763.145	4771318.87	1568306.695	5058283.479	2276583.809	3975149.82	2908532.399	2940255.16	2955346.936	6135258.442	3033116.985	18643380.29	17650663.04	15730470.58	8845900.427	24929310.31	20612401.83	24089571.53	15575997.39	18239041.99	8696980.606	1033085.983	1184879.815	900539.1215	722428.5922	816499.1797	23564827.57	24004819.96	14134080.97	16591796.34	13062113.29
(2E)-2-Heptenoic acid	7194833.549	7088785.887	7469721.354	7018428.415	25165902.89	24103127.72	17355217.65	15184649.47	6029949.774	6559283.235	23218813.31	21021506.25	20122813.62	18791698.91	7048676.114	7072664.801	10277273.66	9170251.195	5833265.823	6236798.882	11624054.94	11242202.91	3458646.472	4396905.109	10385313.41	12922557.25	10367661	12298345.24	5355976.767	4912934.273	6835448.99	7181304.373	7036943.135	6321838.44	12790291.16	13558833.83	7654553.35	6329674.334	12272464.38	9931065.692	813313.0752	743629.7464	895730.18	856601.5716	913261.1547	6115532.654	6007222.458	6743683.766	7109138.034	6858468.928
NP-020014	4291190.435	4120078.837	8454574.255	8015561.787	4832608.93	3640537.275	1764713.831	1715943.509	5238808.451	4246203.055	5115948.303	3667086.233	2193961.998	1950918.936	7340335.449	7047926.174	2450541.922	2701679.887	3636065.454	3856278.699	2749121.703	2077454.442	2765743.063	2395925.296	7508707.913	7105604.641	3154859.865	3338633.307	12841349.79	11129548.13	23743597.8	20884104.15	5390032.751	5754236.131	15035967.14	13224174.19	2914845.026	2544440.429	13416434.6	11721426.03	94814.33992	49740.95655	133917.4719	97855.82107	42002.5983	3420007.977	3124787.032	3794990.089	4429474.388	4051786.054
Bicyclomycin	11639678.6	14921378.23	527681.8867	12204602.34	12314000.14	12865777.95	14007579.53	13890270.24	14644845.09	15279090.46	8399810.496	11032800.9	570859.2216	8357857.967	17569639.15	15073079.3	16190164.41	14835677.16	18590027.14	17805072.12	10157609.86	8846125.236	20471865.66	16743993.35	13085777.97	13362942.42	10655370.67	11545573.23	11630374.59	12776448.64	1434779.607	1368618.241	1420602.42	1746690.268	1899308.793	2778245.557	1370190.75	1879489.291	1461734.424	1412550.271	68802.83092	65380.55946	80537.56468	67120.35471	69365.92841	12223656.13	12018776.73	12185127.13	24839821.28	11831397.96
Arg-pro	11414386.77	12504700.74	10219620.17	9276074.238	13773264.31	16707605.92	15753516.89	14796185.52	12007318.03	10841458.43	9485322.022	8723466.544	13446607.35	12873464.95	10532317.35	10161898.34	11407025.59	11925017.22	11058834.45	10019704.65	12896676.31	13811403.8	5318687.808	10745770.61	14448247.24	14525048.29	13082347.28	12617352.25	8367818.013	6536221.609	19927735.81	13810451.58	7195946.682	5819920.507	14342403.13	16011494.49	7455423.132	6170093.133	24472272.95	20961816.54	86042.2212	94300.73077	93828.92716	87866.13675	87682.96198	6182357.663	5998527.959	5845573.285	5593203.26	6204347.517
4beta-Phorbol	5539995.627	4084866.88	6418924.692	7975716.808	7027397.539	3515758.175	5009399.124	4023642.32	6587817.211	3451889.637	7013074.107	6250345.151	5529819.585	5744450.761	6340713.259	5605297.097	4414460.465	4274258.416	3807186.95	3661519.844	4192909.204	3564152.13	3023978.219	8562803.284	4022392.952	4523653.889	4425721.931	3173539.083	22607546.73	8623759.409	23147804.08	18289063.38	22819651.32	18080017.78	25144911.7	24066999.88	18510214.41	16247387.95	11387264.86	13709318.39	1265019.8	177834.4618	1274024.804	1192432.791	1169777.765	3099850.474	2696046.396	2429238.21	5406479.366	3165428.081
2-oxo-8-methylthiooctanoic acid	4103733.663	3551692.259	5865183.261	5716888.419	7062672.595	6567902.725	2693006.559	2749270.748	8939815.084	7954950.172	5835523.937	5919908.647	4103167.789	3761088.692	4249257.536	3639731.016	1985921.507	1747135.772	6981163.812	6057018.965	3634723	3001791.787	4389402.836	4014614.938	11152739.39	10363395.77	4865394.35	4951535.859	8546325.925	7105158.662	24754805.68	22952306.22	19931718.37	18631773.85	5595602.754	5151232.067	1769100.217	1838965.275	19578926.58	18019690.04	29113.867	35537.74504	33209.60401	31317.02253	29334.90074	2539102.013	2694608.26	2912352.871	2780187.186	2604297.117
N-Acetylleucylleucine	2488668.335	2274295.047	4050945.108	4216729.502	6797464.691	5942207.469	3509098.22	3137425.193	3470534.268	3399484.06	4220008.244	3936574.988	4316071.849	3726229.371	2861018.425	2688898.771	2470915.759	3775430.9	2881694.056	3281735.847	1357701.515	3193137.359	2810220.048	2398986.031	3812699.018	4127765.786	3841348.686	3480296.121	4981336.204	4753135.22	23691790.73	22515253.93	13395248.09	13542247.16	24183495.29	17781147.28	25810525.29	23482665.35	19597342.62	17932364.08	32575.02578	31038.17739	39677.82332	29831.76901	31566.11982	2966932.608	3138194.624	3008213.636	3100143.064	2685914.563
6-(3Z)-3-Hexen-1-yltetrahydro-2H-Pyran-2-one	3382039.589	422588.42	7695880.817	7813621.684	14755265.98	13032606	9379298.384	8759550.328	1036436.271	462216.223	861991.9896	6534345.844	11767721.42	10271500.02	9458778.182	8990126.544	982264.4323	626323.7982	699209.513	887514.454	9278554.932	7921615.042	3897755.749	6133816.164	5951348.134	881656.0351	120371.4031	962637.1654	4980664.98	639380.816	6546530.286	6350291.597	11755288.3	11703169.92	23618483.75	21943390.21	5980066.94	5116419.833	12141223.01	10729245.97	962787.5245	1499702.749	916469.3162	791742.3599	921716.2978	3554196.383	3489064.151	3943126.102	3782410.281	4118242.646
Fructoselysine	1725480.269	1160130.262	4480884.297	2855704.617	2763867.264	1196008.414	3887851.79	1919548.428	2723803.931	1223969.177	1772122.613	750882.8553	3905641.916	1479661.054	2753966.701	1241907.862	3079167.951	1558370.757	2411458.373	1146821.26	5839839.779	2608524.039	2310437.334	1159982.588	1165345.9	858454.8564	1931833.985	2245313.826	5408492.885	2309449.4	22400843.03	14127703.95	1561263.692	1615326.815	25004938.63	19907185.41	11670048.96	6025413.215	11739749.18	6099258.029	361117.818	276541.072	375680.1693	327006.101	346480.1136	2654053.332	2525068.933	6078511.811	2612644.308	6190020.343
Dihydrothymine	12327623.72	12410047.13	20805949.33	18304318.73	10854839.44	9840768.472	8470451.813	8350434.649	12595615.23	12068312.96	16572884.28	17002415.44	8553584.103	8373422.147	22388842.93	23807488.1	16248301.2	16182116.35	10329703.91	10175395.66	10263113.15	9958993.018	13061690.94	12387205.37	13355658.42	14234309.03	7320137.808	7090268.147	17190758.26	16667032.17	17520316.93	16267563.57	10695632.8	10239145.21	8201787.815	9711580.684	16723621.62	12966368.97	10038330.92	8723395.99	865230.307	74636.77161	1063578.98	850514.2129	77014.64052	11020940.48	10107671.97	11402190.9	10700757.61	13025111.9
(+)-syringaresinol	22091688.6	19258608.19	20219375.24	17856638.72	21251697.95	17469315.26	18649426.24	16979552.17	16618526.26	15531179.58	9555138.171	9024550.163	10095847.86	8877231.183	9090332.608	8322750.22	9521313.607	8726103.902	9021905.896	8107978.911	17021965.38	14015922.09	20244950.24	16637377.75	17375406.72	16721712.73	14846207.34	14692471.5	18862584.9	16483415.57	7204527.15	6867726.257	9636659.356	8549702.307	7588615.986	6984745.235	8304658.228	7628963.733	6747473.258	6043224.879	5782077.801	4813697.842	4770768.485	5333569.464	5694590.273	7840807.322	7908484.398	8044786.126	7727644.444	7914044.378
(6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one	7547760.457	6767122.844	5014070.663	4953757.84	11826312.9	10556330.04	10018735.92	8998567.636	14563630.28	13369688.34	12451675.24	11027911.52	4546919.068	4385110.82	11497534.36	10249284.01	12156221.01	10610056.13	14100526.11	12669310.57	4395236.48	3652779.718	9349565.878	6467196.133	6929530.424	7153930.164	8704707.296	8657631.571	5229942.99	4468499.633	23586925.03	21404143.92	11270675.36	10703032.68	7323501.119	23317496.06	24578485.94	22907043.31	19682256.03	18644207.94	69346.44348	57658.82981	114895.3489	63598.42963	42671.11992	3900754.814	4016112.234	4432792.923	4195662.481	4148790.678
g-Aminobutyryl-lysine	6440573.907	5927768.757	2944916.841	2989470.159	21371958.08	18364696.89	24761689.54	22550713.66	16030373.68	11674698.09	22819952.69	17981111.47	6496472.584	4703897.224	1805518.265	1579534.167	4854369.254	4178699.064	12129458.98	10788450.3	11516821.5	10053843.46	22402814.23	18232154.25	9721207.774	9872305.796	14397353.87	14369064.54	12199030.05	9302601.3	984068.7995	1209125.546	2755816.018	2500266.276	5683756.841	5951171.936	1407893.656	1014585.956	4185160.828	4049290.195	86356.14534	78582.18058	100223.8761	82465.55217	86080.00274	3328435.471	3236264.268	3166675.8	3459085.018	3340984.938
Formyl-5-hydroxykynurenamine	1794475.485	1669896.259	521856.3886	459945.0703	723592.3805	696843.0072	4097946.629	3435556.47	1024207.134	929426.9216	366148.7556	369988.5126	3877062.263	3689507.016	432752.8042	407505.594	1652449.787	1519177.042	960859.873	945656.7089	3536648.709	3355002.131	3020543.985	2254488.647	1117170.015	1168219.716	550048.9161	603658.1221	609131.5037	535471.1453	1699085.544	1447457.814	2962387.618	3298482.887	24730050.77	24621101.75	14848702.57	12606904.41	3205349.802	2923700.441	42795.177	41444.9931	43282.80192	44981.46285	36554.73998	1304746.637	1310039.692	1390225.769	1326767.873	1376161.58
4739227	21547128.29	25210933.17	20228975.93	17943522.22	17666112.25	17032019.92	17167664.22	17262910.61	20477087.82	15563065.46	7389332.361	6665399.298	7861610.245	6266412.14	7286522.001	6793159.472	7476499.441	8167039.787	6642744.807	7999694.346	21944181.14	19858465.28	22872471.17	20935027.12	20767357.74	22984048.72	23180796.83	22006849.57	20087696.56	20581978.39	5652592.713	4388996.247	6701141.292	6613870.476	4323725.618	5885640.163	7706949.949	5683975.015	4692468.897	4916243.481	8470263.634	9856708.903	8446375.359	10763819.63	10438703.55	14991962.66	13092182.62	16866235.61	16956317.63	21029917.53
Xanthosine	7065330.684	7419841.206	1037214.148	13233946.46	3403258.899	498124.4156	7434912.411	6919290.486	710562.7811	724864.8189	1248625.521	8706400.936	10480047.44	4476719.105	11963865.01	4352637.247	370237.162	3176837.493	886162.1374	1597770.339	10503428.78	1015318.384	8812159.551	624235.5088	11447771.7	11847361.3	2473814.755	434319.7284	9744630.376	712003.8593	936808.7453	24931133.97	7058936.387	874802.9746	6861469.16	2912044.562	987741.0139	2026974.611	608442.1018	2287998.319	92513.05428	115082.9018	99166.65066	103169.9393	97401.57869	5121749.185	401700.6146	638714.5643	5665415.232	5023273.106
Glucose 1-phosphate	13525984.54	12965491.04	3853115.104	5796099.358	9813096.233	9194592.3	6479280.065	8391279.922	3191050.583	3536326.516	5853842.308	10212805.81	8465245.011	7401585.527	7069072.33	9720614.13	6914928.208	8259331.762	4923859.634	4740134.944	5565366.061	8180882.217	12307485.59	6869192.791	2531909.74	3090985.992	13418853.77	15105472.87	5047208.124	7061936.674	3985353.898	4110272.678	5134810.637	4573564.991	4469320.641	4400913.349	3200216.534	4804534.771	3885313.068	4177016.667	5522862.673	551158.1492	6232969.073	1671044.614	2576720.741	21665215.56	20337128.22	14482596.79	18108339.76	18007826.6
13(S)-HOTrE	2509062.995	2128786.262	1555211.383	1128237.988	11057030.36	7427998.481	3256234.14	2446228.149	2947951.232	2557180.203	3635720.019	3045983.77	2563844.405	1936514.806	700988.3428	338844.5194	4053894.677	3433018.811	1054780.167	880898.9529	2615904.084	1824017.961	2204834.026	1471501.725	5756654.207	5079135.99	3745080.693	3070348.439	557880.6503	408936.1235	1792597.371	1582692.356	477679.1584	235641.1543	14246705.38	11945311.55	14553042.17	9579039.4	29219042.7	22725442.32	594113.2474	515848.8814	591898.7654	116788.0202	499139.7669	2591831.237	2526916.359	2676338.006	2532164.742	2775803.466
5-Pentylresorcinol	2751225.621	3611169.779	11602102.43	7494187.216	8279578.691	7520776.74	3658410.336	3793152.167	1883448.621	2299810.884	2018759.578	1608145.059	6137612.038	5400245.092	2991879.646	2543881.297	2184087.995	1893958.289	1627140.618	2293928.041	6990750.162	5618942.436	3517577.772	3107037.735	4452651.987	4523934.667	9323687.496	10037838.19	6588084.176	6800355.458	16496665.68	15415437.95	15848441.87	15221523.18	25854691.08	20927634.7	20868468.8	18230451.55	15329732.97	10849549.36	342600.9555	141869.1665	263857.6912	327781.8056	217147.7867	3295732.321	3274412.256	3489370.364	3966435.563	3431887.79
Iprofenin	835109.2364	840581.3647	1344844.456	483928.764	485332.6924	565620.8704	1752638.724	1655778.91	732040.5154	469833.2378	527951.4235	479949.274	534435.4561	635693.0115	451006.8223	754747.2287	487240.0319	472448.5991	476994.6335	438084.1716	3212382.457	2439770.479	521285.25	451839.1229	476794.8587	497893.5613	613659.4159	466529.5782	546610.2992	456920.3249	907535.4872	1447051.727	1446814.439	627827.0327	24228374.54	23972600.33	1432474.132	1224571.374	589592.0308	1356195.736	103518.991	80205.61259	120683.6812	36062.25733	134641.8313	883537.1092	893409.56	927488.253	841031.4578	907938.5199
(2Z,4E)-2,4-Octadien-1-ol	3433424.35	6404013.794	3284975.761	6916485.709	3330081.376	10005178.18	2888250.182	4990049.932	3488672.209	6276191.019	2189429.511	2321050.433	812651.313	2003051.527	1503333.439	5176915.218	2451138.313	7357037.427	819008.2352	9724497.046	4477106.126	4007806.471	2827167.078	7096678.567	3656066.278	9704480.109	3822837.904	9282187.801	3282926.131	12796379.73	3063448.121	3654088.624	1897955.555	8260111.108	3548383.997	5337768.717	3831821.5	5497033.353	1989331.155	10678985.53	4081789.606	6981172.364	3547169.483	3605391.706	3797811.383	19241836.14	19181836.31	22217486.99	24063711.48	22380814.24
3655	6652920.417	5468932.998	4489839.583	4503051.519	8835154.575	6691859.191	10196981.57	9066691.964	9238721.757	9556185.827	11812538.56	7377374.963	8333890.797	7970982.81	4641738.351	4915204.399	10138915.63	9255709.006	10040876.18	8382571.242	4486128.537	4454563.62	6115096.736	4753894.794	9970141.98	9924756.323	3126948.957	2892362.457	3327270.084	4194283.264	9084932.179	9818980.195	9719477.997	9932536.539	13601431.37	15436425.47	15709573.03	13577466.61	21888232.46	27436997.74	803531.5095	757201.4795	780118.774	795319.1679	795668.693	3118785.391	2944898.565	2783055.896	3093123.731	3132706.362
N-4-hydroxyphenylacetylglutamic acid	5393923.338	4997643.921	7448977.887	7469353.074	5480798.159	5074307.805	6337568.746	5813265.25	6822805.784	5992983.23	6249333.699	5599990.776	6976950.593	6176802.556	6716967.706	5995942.957	5445922.678	4797432.981	6872781.057	6755536.612	6754797.715	6779523.835	5298758.832	4257845.065	7605082.403	7180437.013	4155265.099	4076215.754	7478456.507	5956196.607	16558068.32	16056648.68	13511662.77	12650956.14	17358125.14	16537485.44	15428615.87	14682806.11	24811826.24	23390114.72	27440.44833	30175.93516	32489.92854	26793.27129	27339.92109	4492137.417	4468277.329	4671124.338	4510360.163	4709240.754
Ethyl 2-methyl-3,4-pentadienoate	4601748.785	5909751.544	3328462.85	1454896.55	2412976.882	2210956.41	9215651.52	3656701.741	1761985.437	2610357.7	6531230.514	21569989.93	3322392.589	2784451.797	5137382.926	977769.5991	3864073.494	5149409.19	7773911.675	9359718.001	4046211.935	3552237.267	5987339.929	3542881.242	12602280.14	3185598.533	826890.8256	6112354.957	2235047.847	1222276.021	14376184.49	11266727.66	12086830.18	4833606.574	10561679.54	16594797.29	8798538.753	8364324.156	3662268.586	4292418.079	2525673.29	3703812.237	2829991.878	3140245.894	2275578.954	812725.6688	940863.9375	1024535.304	778356.2383	778272.4044
Harmalane	7414955.309	6708679.224	7115164.069	6824833.971	5349702.877	4714875.651	5397894.881	3952969.801	5798417.598	4707493.771	6932441.059	4882457.984	6150269.957	6097059.769	4513052.095	3646292.453	3305756.752	3200499.08	8310489.924	7005236.857	5886467.542	5529027.399	3218524.66	3656580.978	8624853.281	8220655.12	13896416.62	12603510.28	3146736.568	2354958.826	9261090.23	9213869.395	11855864.95	10209555.75	16673695.12	13237036.53	10990120.3	9836694.338	12277801.81	13618914.25	1776865.862	89598.28666	211117.8717	107858.4621	128393.3212	18532459.17	18778741.37	15877494.54	16821710.44	16673607.37
9208635	793366.3401	859588.8508	1574767.359	1347620.339	8133267.488	3743537.942	2143601.107	1726264.054	1922202.339	1579770.971	2742718.232	2953413.819	2060483.574	2535437.861	631433.8514	837293.7872	4616509.289	3327530.777	1180920.57	955197.5265	1473317.138	1521626.353	2368157.994	229738.996	1642942.456	1394701.628	1539680.033	1620211.42	2181204.809	1565174.276	23717678.32	17918275.36	8233881.558	6867022.637	15709394.5	14989844.38	4892643.058	4556253.045	4548025.938	3544847.252	490813.2423	556828.6707	460170.3918	466388.846	432404.9177	1105197.686	1097434.997	912642.6515	997276.8704	936736.5878
2-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]propanoic acid	4648078.678	4121386.837	11438038.71	10586629.7	4223662.348	3365439.77	7222644.982	6818265.81	5206599.248	4711103.226	3044151.023	2988520.672	5975708.515	4943497.92	5571707.869	5370210.694	3352779.034	3516725.314	4366173.197	3662450.012	8721725.408	6445551.237	4016981.27	3645782.223	7492271.771	6833549.78	3235125.391	2947900.411	9314442.677	7138111.753	17574593.88	14915553.69	6414496.983	6279134.175	25586092.58	21232867.26	5375007.273	5053166.084	9341417.288	9254333.928	1094840.056	1045798.549	774853.8027	1104758.652	1122857.171	3487175.238	3449398.89	3529843.269	3405759.43	3601541.983
Sorbic acid	11396424.49	3790672.857	7654217.593	1977079.187	5435741.893	2799022.931	6868741.917	2279477.992	6518762.581	2141062.394	2756553.802	19554485.19	1475096.976	3926122.354	2079559.614	5727291.454	9986078.194	5499730.58	5649669.912	16470676.68	4962082.776	2141782.663	1474332.069	29417331.4	15161096	24960783.39	2659386.832	206818.9226	1425964.327	3245433.751	17477466.4	17455667.97	12400139.28	11245270.7	11968709.65	5567716.057	13798407.15	19070674.16	17170894.84	15957115.68	1348026.392	133479.7686	74839.55582	96833.87796	78818.27909	8989884.057	11500415.65	12289235.31	5839204.332	5099610.354
Histidylglycine	3037460.374	2623137.132	4255162.705	4252884.759	5273293.529	5030368.053	2397986.516	2341807.596	2939468.606	2656275.86	24858916.86	19566526.8	3618045.143	3036163.435	6347420.823	5231154.903	9910752.26	9072300.422	3565451.546	2702690.546	3471355.687	2668692.388	3920541.95	3413706.543	3389619.714	3320327.339	1672503.38	1560131.982	7312908.005	6741565.497	8795251.511	8314030.988	21757265.49	20383924.73	6832956.964	7223261.399	14573768.64	15119280.97	13638902.51	11413671.62	169894.6678	158105.5994	103583.3357	147081.3303	107178.7343	492452.8669	478131.4231	467611.1532	569801.2883	377385.7644
Spermic acid	11878335.25	11015588.84	4298746.408	4648053.772	12547211.58	11893787.17	4535853.87	4228955.801	868642.5541	7079270.628	20403636.42	19444476.64	8643562.18	9184520.652	4842403.591	4219539.583	13118485.28	12264502.06	654298.6113	12214015.75	6475901.157	6451073.899	2545013.104	2462868.006	15689841.14	15413476.67	4020391.976	3528301.505	1068179.531	1527537.317	1499934.225	1329241.496	1080981.595	1002118.327	1902992.177	1779628.614	1634749.011	1461375.748	1714111.533	1717944.407	50419.26322	51828.73332	44097.66163	62620.19702	79675.70457	4196297.163	4260040.069	4981375.501	4224108.508	4732722.245
Methyl (3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate	8257904.096	8039140.13	13938163.25	14588856.47	7374295.371	10206224.02	7927231.944	11626821.96	17902270.03	14174220.77	9210494.569	7875451.728	9364026.607	10692176.69	10766158.36	8703152.581	11206037.44	11588368.83	14208707.23	11924680.87	15848252.19	14527749.2	5014432.38	6377580.784	18313658.57	16703827.11	6655448.494	6232785.772	14435030.06	12517371.12	17616498.91	24410872.26	23859364.69	23525344.4	25825064.51	19363020.43	20805561.7	20277420.82	17592523.98	19356677.55	101752.0473	83069.85552	172136.0844	85595.15513	324243.2592	7649236.164	8020051.311	9227751.909	8450123.443	10064677.82
Suberic acid	8984029.922	9165693.862	10924547.1	9950689.638	19081233.82	19916066.86	14630137.54	17203416.44	7344308.243	9334529.033	19481314	21363583.57	16747556.79	18758766.74	8522542.489	8616166.482	6829861.445	7162897.276	6863601.401	6703472.666	17620097.61	11936718.02	6649494.252	7720376.795	7816039.176	7433563.174	14134956.51	13938817.45	8792650.32	9214095.558	12632714.74	11935479.09	14442294.5	13013732.51	16952009.05	22425352.48	12947312.45	12324973.52	15336227.5	11441519.17	1855567.318	3194819.566	3988426.491	1497851.262	2627368.587	6620489.103	7425262.889	8811982.915	7588384.848	7013832.981
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one	21834190.95	20791744.3	22257447.73	21131045.85	23765285.93	20392028.78	21629489.43	18760443.68	21305937.06	19242661.22	11992382.85	10858068.99	12520534.62	11559783.1	11504548.26	9982107.136	12427631.62	11237781.81	11320067.04	10347699.26	22303528.13	18440321.37	21756110.73	17751153.79	21909549.82	21452067.7	20791148.74	19383786.6	19363674.44	16200824.76	11067197.23	10114579.5	12498606.28	11393432.88	11820422.09	11413860.47	11130272.15	9848546.778	11014061.93	9658700.814	3475905.5	3300841.938	3295852.983	3321868.994	3478614.229	9665613.821	9843498.734	10209997.21	9819310.38	9830686.802
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one	4928373.694	4764655.523	4591955.297	3764204.119	5719298.716	5100090.665	3538223.38	4169907.806	4592042.218	4541777.191	7111692.418	5531679.292	13951200.52	5095953.15	11372614.39	4085220.294	8817538.064	7259487.916	11988977.41	5635370.253	4603266.432	3589351.938	3987830.013	3786116.87	4354828.368	4761325.355	5690374.799	4888821.875	5513162.713	4818003.344	22896602.95	21512700.44	23500975.39	22266047.33	6174618.091	8388241.836	9605247.689	8693351.896	6924765.334	7296145.348	4782042.796	3359302.719	4278998.583	3958126.773	4034757.249	4789492.018	5062555.496	5758702.41	6003114.19	5225679.821
1-Isopropenyl-3-isopropylbenzene	3045543.587	3144075.644	2826733.38	2498424.027	2601377.421	2115304.71	2512279.856	1923934.57	1817068.522	1777415.356	2983215.06	2718646.67	3121521.164	2870847.1	2572991.209	2193330.955	2873488.696	2739077.074	2517389.556	2278698.44	2825588.724	2393643.33	2415628.966	1882143.818	3098786.47	3160093.665	19461710.76	23238228.39	2234205.013	1577049.817	4402640.131	3766496.172	3115668.787	2827158.759	4640278.591	4389121.718	3942768.034	3439458.695	4915963.76	4915825.949	87178.96507	102302.3507	74582.70704	91361.69732	84236.07177	996815.7438	967447.2177	1204114.786	1249865.187	1281331.099
pro-asn	5726540.089	4738310.706	5881916.842	5295185.696	2660310.373	1983053.576	5943523.559	7260953.764	6338704.557	6985172.872	2385549.269	3915911.996	5899807.836	7068361.266	5864739.054	4861731.951	3295523.577	2893529.243	7955535.879	6903585.394	6339880.296	6376161.855	9213837.708	8966808.959	8185661.502	8816584.84	1063102.093	1187832.781	5810946.666	6185643.478	18433698.42	17447188.95	8656606.321	6340411.872	17586860.3	19007766.03	20336446.12	17462164.4	24416606.5	24455150.66	96504.31929	71182.59542	115421.2617	72255.52924	76141.54568	4830567.001	4688478.548	5124289.286	4882891.353	5375224.667
Shogaol	5699044.639	4799473.392	2431070.995	2657499.681	14045903.72	12269181.77	7814467.889	7450527.41	2954190.939	3133171.729	20802726.42	18258881.07	8767636.662	8697135.991	489863.2295	321979.7802	22191229.35	22917128.82	3546018.656	2610350.767	3485960.322	3351228.722	2435117.34	2037361.853	9326275.996	9856500.271	3425792.47	3389937.067	2304444.333	1947071.672	13119492.78	14142428.53	1408224.251	1555482.356	2038394.998	1803366.871	660196.3801	684307.3842	1102378.381	1146444.266	50167.87274	63481.01386	56969.56004	76359.18099	86514.69297	2437348.284	2288870.645	2331654.042	2556466.459	2600469.664
Apocynin	4374785.161	3862883.517	7509634.437	6781889.81	10183507.57	9062269.896	4344290.707	3674394.509	7713400.975	7923753.441	14422988.67	12781897.31	3285246.888	3202510.751	4821494.708	3592535.47	5261228.95	5259866.498	5364671.784	5209367.683	4782074.848	3526798.486	4174247.593	4186596.553	8921539.35	8333760.472	4988758.457	4338290.152	10234564.93	8345086.866	22584643.45	21121334.21	17715180.47	16619121.49	17276380.29	16672261.46	16811373.22	14691357.62	19912220.72	21462155.59	692656.1937	578521.2217	674284.5971	627657.0756	604688.0223	3730678.394	3870864.225	4297149.463	4318599.306	3940268.133
Maculosin	4717048.195	4889264.351	6192547.984	6822226.061	6166548.151	4053879.313	5607825.076	4702006.088	6508437.6	5216591.393	3763789.416	3938795.081	5923814.952	5432315.351	5178228.27	4808753.416	5339111.738	5087964.9	5486112.447	5072353.95	6583721.79	4612293.334	6734951.967	5238746.181	6915953.693	7687607.065	4502713.797	4381006.156	6666720.735	5727142.597	20372409.15	19690315.32	17532016.75	18259991.2	23761311.47	22492660.52	16478853.66	17608871.61	18602261.27	21977773.28	114278.1675	86079.53615	131831.6585	90600.7958	108377.0084	4865796.99	4745127.665	4394731.725	4621986.904	4655653.901
2'-Deoxyinosine	7398441.65	6932591.802	7706252.324	7540495.149	421748.1806	467129.4198	7971672.047	7082755.461	10286488.92	6920282.811	10388710.53	7476771.586	7707566.427	6831088.365	5562428.513	5153844.133	7321317.472	6710838.114	7771486.981	6462210.443	8823510.936	7146096.293	8738480.681	6888138.325	10439294.97	9643291.331	876004.3212	875550.7888	9308840.362	7093441.774	20198425.29	19451217.82	12786490.99	12374293.86	25012189.56	23948585.65	15724762.14	14171398.79	25084938.69	22382590.89	72690.27499	61936.39499	89798.4063	64886.21838	67720.1162	5215542.475	4942617.341	4778152.519	4636098.359	5380030.375
2,3-Dinor-11ß-prostaglandin F2a	2768079.128	2828179.89	1368938.294	1235590.447	7252821.382	6989573.301	4875651.276	4227513.22	1887280.606	2021335.625	11123519.94	10861772.47	4889142.699	5280003.647	346550.0893	251847.0185	22604725.34	22593003.54	2099836.487	2051477.779	2119150.738	1784955.735	1002105.657	741209.8451	6026055.103	7040644.41	1261354.966	1084680.815	885209.5225	832830.0612	4059384.759	4258629.431	907650.5737	456998.7615	1073535.068	1026677.811	257632.6179	1470629.418	927469.6028	955606.8205	118007.1904	79174.80938	108828.1035	99159.50172	41722.65763	1183776.595	1138432.396	1032455.883	1057535.059	1147773.125
3-oxo-C12-HSL	931546.4933	744013.9975	1204601.17	567267.866	3422344.159	1357240.726	539108.4338	641708.3208	930936.9439	844717.8054	1822181.915	1416184.904	1077098.933	1528901.73	866141.3894	293189.453	8744318.52	4165557.104	562139.5292	604367.0737	422518.4022	553535.4547	824144.3355	509443.6743	844397.3878	562796.3715	732864.0583	782614.2751	2389836.873	2078760.937	22050263.53	14444673.26	9174666.285	10554889.59	2915691.135	3659302.899	5694667.907	7524918.316	4422716.46	4534297.608	48874.31807	51037.67287	90387.70153	47451.34929	46250.74223	1262568.991	1198048.668	1108497.276	1505970.641	1202922.676
4-(3-Hydroxy-5-methoxyphenyl)-2-butanone	2429889.078	2498129.209	4868915.606	4890203.354	3862678.088	3180124.599	3446694.309	3012381.687	5476257.15	5423724.999	2537376.452	2695464.456	3553682.059	3400706.153	4166070.415	3720010.556	3765838.502	3259489.079	4466422.169	5091550.835	3636349.45	2795939.122	2782451.279	2575762.539	4078214.785	3645686.944	2293206.717	2167917.013	4683015.595	3854161.219	16513371.59	19798141.29	19096430.71	17709480.98	24692358.99	23775692.24	19519973.16	18921617.3	23015414.25	15452739.45	864655.023	816521.5504	878176.2715	705716.3573	866399.5741	2667028.736	2607893.575	2334927.799	2761446.954	2465929.981
Diaveridine	11839031.07	11093015.86	10381520.72	8883243.721	13829887.22	12363949.6	12723803.87	11688417.91	19791549.43	18109457.09	9748915.221	8451567.647	8288682.87	6894502.411	16412541.42	16304167.88	11694702.2	12424842.12	16763818.78	17686843.27	11811740.24	8886177.031	12820738.6	11974339.27	16706709.4	16415021.38	7476892.966	6718189.187	15963225.54	8604760.156	16131835.16	12371291.18	10359507.81	8605921.382	24485457.19	23710124.84	12474851.01	9865718.064	18014099.43	12060530.42	908087.2495	745736.4223	368694.052	761667.7892	777732.6182	3398409.395	3387890.187	3595672.395	3220688.506	3612875.261
(3S,9aS)-3-(1H-Imidazol-5-ylmethyl)tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione	262570.2701	174469.3189	1373036.431	1196786.843	506763.8822	527740.9357	402312.0214	376714.6195	977336.2029	345774.7836	390135.1637	362854.288	617620.3618	668422.5148	658028.1327	389948.2033	282696.9935	288482.4755	359260.7834	287235.071	783251.9748	869005.7809	319589.2211	310426.5958	1086705.674	919330.9143	306675.9742	229300.1208	1793444.262	1143984.144	24097667.68	21121688.89	1740005.872	1853403.954	20271413.14	18121350.74	1903983.767	1720599.676	2793438.03	2371590.626	35249.88724	54690.65209	37686.13095	43170.921	38330.70534	869036.6347	860159.9252	740567.1236	862111.2185	727381.6342
3-Hydroxynonanoic acid	1040385.285	822812.4594	601590.9069	643226.8767	23109659.49	20213804.34	1325146.598	1298769.242	778549.0174	763006.3526	16590371.25	15062348.62	1508326.472	1522320.604	237118.9385	272541.2013	7280740.68	6755121.401	812475.5842	869418.7375	1072305.192	907536.2943	539574.9048	573284.9821	2013889.509	1816858.966	4052998.192	3915870.451	620285.7877	508762.2314	524751.4551	525039.4757	336594.43	429521.3428	512664.7794	415200.3472	360460.709	409126.0148	1044981.585	1047439.542	128253.5337	117987.5627	122690.2918	99019.40974	133054.722	1395902.473	1281599.439	1333662.821	1419561.823	1541656.618
Meseclazone	639300.091	564467.2087	1640621.023	1668261.668	182740.073	210255.4705	106704.2834	109408.4776	16744268.42	14552696.05	96462.13799	137359.4567	99796.55507	117556.9981	319706.1665	313413.0222	3508797.589	3407149.462	6453652.712	5946935.272	153518.2805	130776.6354	5732255.893	4132697.81	6197337.801	5891895.405	508680.2865	738800.196	13268814.34	10918719.23	22470229.53	20724667.8	18221785.26	17357746.89	188930.6402	238171.3382	15929567.49	14166444.68	191238.6267	191709.3699	39512.48389	50068.85825	197720.5554	46712.23004	43317.32354	1979762.043	1920557.791	1861324.617	1918805.635	1983163.91
N-Acetylvanilalanine	5182072.498	4587675.421	7798864.433	6918118.409	7259667.971	6056887.505	6493534.872	5823607.351	10137997.12	8286687.191	6092277.601	5143306.748	6566856.445	6028213.193	6020872.181	5381761.229	5661141.056	5493339.662	8203903.463	6423626.371	7980674.473	7051448.688	6209988.054	4844448.424	6941274.84	9286294.592	4666943.94	4893104.757	8846043.311	6396063.134	21592154.39	21212922.91	15547873.51	14630587.94	18982005.48	22325359.84	23801051.21	20616370.32	17866908.67	19930104.36	68211.24011	72456.77567	75115.38088	66178.94486	62703.30304	4861545.477	4726923.277	4796176.985	4907247.212	5050978.261
Anibine	3209451.473	2383564.736	14919119.31	13905227.57	6880520.075	5346125.963	3967661.244	4204025.388	3143610.62	3143941.637	3137459.428	3060603.633	8270829.212	7575330.691	22247053.8	20018996.58	2087873.739	2034098.379	3564836.597	3141152.032	4476686.065	3651174.447	2156654.698	2204129.798	2407429.652	2395530.221	953850.7567	952066.3019	4197202.825	3272247.091	4005888.743	4075289.763	3126730.914	3042716.073	15349595.72	13442932.35	12255227	11066556.03	5642826.462	5174472.515	307651.1785	190444.6907	40598.90597	226539.6013	253617.5706	2812963.418	2846196.185	3292745.596	2690489.782	3205121.956
Bufexamac	2139122.964	2015149.018	1977953.2	1920201.431	2581809	2159133.493	2562827.254	2319907.729	7356716.886	6419663.993	3074441.898	2590810.472	1567081.477	1535608.177	2094415.838	1908544.092	2589460.221	2454067.842	3318149.324	2891922.879	2477417.672	2078595.375	3493485.125	2919464.478	7981190.175	7938152.141	2382469.321	2460382.505	3260185.291	2837153.922	18236028.27	16495308.93	16960156.08	15944120.31	15368862.3	15121909.25	18346846.53	16192309.24	23589734.58	21790121.45	43955.37284	53483.81198	47501.86258	47860.42619	47282.40143	3012814.352	2995174.466	3086904.431	2985504.716	3118218.983
8-Hydroxy-5,6-octadienoic acid	2976898.684	2745083.123	6933384.302	7705749.171	7691879.026	7490244.52	6295503.99	6154623.682	3915722.493	3125595.454	3062355.615	2902336.586	6393773.863	6383756.159	5172116.115	4736749.842	1195850.065	1465278.055	4461543.135	4193301.009	7602482.883	6142142.124	5190878.738	3009961.774	7108822.577	7007475.866	23434648.83	23403231.92	5061655.955	2897203.464	3781378.472	4655831.565	7469256.023	7700419.546	18431520.74	16862334.87	3936994.569	5601580.801	10668555.44	9665542.351	1331519.873	897565.7035	1604186.577	1068639.572	33629.63823	13602482.89	13510857.82	8943525.577	10344106.5	10855588.27
(10S)-Juvenile hormone III acid diol	2184730.298	1991128.76	3308790.551	3079333.722	2335855.822	2356174.01	2698492.718	2263353.306	3599899.957	2956933.963	3301550.5	3403047.902	1325795.378	1435533.148	2656227.01	2830668.615	5218131.766	4511139.069	3349399.567	2866950.367	2304020.967	1871235.228	1946651.732	1569817.182	3898341.198	4005600.435	2142578.905	2578057.131	8131866.951	6665089.934	20481447.68	19403167.24	22909096.35	21831325.23	12696424.58	13147971.39	12572442.01	13818151.62	10198928.64	7870960.857	53489.98094	81861.03094	96628.20964	60665.79119	52511.79525	2238079.874	2233058.973	2307541.05	2456935.886	2302403.088
2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-8-(3-methyl-2-buten-1-yl)-4H-chromen-4-one	6155065.353	5493975.497	2128411.419	2032892.122	7989875.139	6953528.953	5547887.339	5439873.076	16170465.09	11854461.39	3668935.985	3285113.261	4274202.606	3700525.93	4291280.768	3471776.552	2631703.225	2657961.054	10882670.21	10143288.99	4158930.18	3642768.163	5253053.047	4156697.49	9313350.26	8961968.404	5720293.294	5479552.755	3150743.738	2764407.57	6262363.576	6148172.915	21934011.82	20334592.12	22467714.41	22011211.81	10657804.45	11247171.78	19056973.04	18242983.46	39832.12327	55758.13878	39975.32433	73161.71222	36440.64543	3105252.31	2968652.87	2673782.752	3050939.819	2945882.156
(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid	14331289.16	9186061.086	21029060.26	19576471.35	13911885.82	12492214.59	9787674.177	13055869.61	12444243.62	8834418.333	7182792.689	6232610.706	7693211.435	4256158.523	3306030.803	3434367.767	6431318.265	5342087.688	5506619.657	4648974.77	15087818.94	13890513.89	10597016.35	6834310.758	17874240.94	17692185.37	12689392.24	10941157.77	20989890.25	10261463.97	21907287.19	19453767.2	22409496.67	21502134.25	14788113.58	15237656.46	8078268.608	8085812.812	9242615.117	8258189.721	1393496.119	1580597.426	1937865.8	1867542.701	1439898.738	5552695.325	5283554.902	5215884.006	5322340.765	5756793.975
3-Hydroxytridecanoic acid	11134467.02	10444116.42	13709842.71	13470583.69	4179397.936	6961526.952	2877670.186	7953448.665	7960109.779	7010465.598	5298347.582	4789005.045	6826626.285	5256067.847	5083235.22	4294804.57	4835695.77	1967957.971	5256276.339	4701642.415	3538696.502	4016770.308	7194043.252	1568935.137	1668713.165	1605577.169	22702592.65	22434796.13	9777053.773	7028255.069	3819711.671	2118236.309	2976864.842	3362331.019	4068899.465	2604152.954	2478985.54	1707630.079	2382351.339	1883959.588	4256079.148	776220.4845	2747296.33	4453974.818	3699281.98	7915341.509	6930120.559	6188297.037	8282186.476	8110114.886
NP-008095	11134467.02	4220452.389	13709842.71	13470583.69	7673596.615	6961526.952	8730773.797	7953448.665	7960109.779	7010465.598	5298347.582	4789005.045	6826626.285	5256067.847	5083235.22	4294804.57	4835695.77	1967957.971	5256276.339	4701642.415	11611325.08	8817426.3	7194043.252	5523451.322	12879203.15	12977441.85	22702592.65	22434796.13	9777053.773	7028255.069	3819711.671	2209829.418	2945351.77	3362331.019	4068899.465	2587719.995	2325198.681	1832268.661	2736706.771	1973178.841	4256079.148	4120912.731	2801477.263	4453974.818	3699281.98	7915341.509	6930120.559	6188297.037	8282186.476	8110114.886
NP-011878	2946657.162	2427906.602	6090046.474	5402225.877	5321235.395	4870277.186	2486004.515	2089412.684	5075171.656	4276419.034	7082762.236	6510044.757	2159425.885	1963434.559	5891517.496	5505488.157	4616979.226	4494490.241	3731299.901	2902449.061	3992430.25	3232258.13	1811624.852	1638442.621	6433028.563	5276569.999	4001998.39	3882420.895	7462664.13	6298337.426	21578907.16	18772082.4	6948110.443	7134766.736	10353853.18	9368275.941	1501743.553	1310052.387	4799361.201	4510382.655	45563.74884	435389.2257	557904.0725	508525.6091	421487.8237	2815219.072	2728970.146	3065044.477	2908710.581	3173912.38
(4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15-trioxatetracyclo[10.2.1.0~4,13~.0~8,13~]pentadecan-10-ol	7783154.257	7003092.714	7328204.21	6852247.882	4313960.455	3962283.744	4937319.395	4133766.328	3744461.144	3469187.09	1159399.49	1028788.753	1443015.16	1114345.397	1139353.182	914523.3596	1222828.132	1089454.484	1075082.956	1078503.29	6059923.077	5309870.363	3206903.745	2509588.38	7669501.685	7568790.657	22562188.53	22268551.63	2344125.92	1904946.909	1646363.513	1210431.104	1407928.847	1226626.103	1212429.992	1149091.586	1234154.883	1087735.267	1236687.869	1129435.973	1232597.525	1165324.316	1175962.313	1015379.109	1224621.245	5712808.873	5810562.329	6078880.49	5803287.858	5865197.394
Bacitracin A	82667.57407	106561.497	116285.1982	124247.6396	524858.8767	132130.249	186681.1009	238114.2057	563908.2772	420032.9604	106981.2532	102542.4073	110796.3874	96987.70267	153324.6816	129547.3174	690355.5625	398997.372	146060.3444	126551.5501	167552.8115	145054.5808	289777.3406	112428.3418	824610.7416	474013.1399	123066.5894	118771.2279	131156.2972	130456.2092	3802629.62	3094336.962	828154.152	837598.9383	16805554.61	18571638.64	15985816.27	13388754.03	34218318.47	30716588.86	52224.25498	38880.07588	71862.38533	40235.07182	44028.33773	221219.4731	160711.4082	205567.2978	222670.5203	376013.7912
gamma-Heptalactone	12376088.59	10970789.79	13180169.54	10981984.58	6595079.506	6099324.349	10295584.87	7661225.826	10407128.46	8647419.914	3364277.675	3157638.179	2939031.039	2889312.622	3151371.545	3053957.382	2010827.656	1976860.58	2256336.224	1807840.829	11883810.24	10188681.39	11110588.88	8745707.108	11141205.16	10644765.34	20841998.75	22455214.42	11239819.4	9661790.352	4478006.905	2216013.738	2296394.25	1966150.271	4146080.315	3392381.166	1884340.415	3644866.26	5247336.414	2517008.532	2802268.515	2505533.142	2248990.78	2782825.327	2500411.635	5323363.737	4801546.69	5367779.281	5139050.318	6372791.388
Dimetridazole	3559960.651	4322177.143	5376109.158	4479524.045	3660115.952	4789834.243	5252790.84	8103542.722	7471435.236	8901546.111	14182912.66	13407718.37	3762553.711	3317028.679	5121233.934	7218622.207	5446089.436	5949903.058	3416447.192	4501399.908	4310626.114	6217213.561	10944751.21	10604871.93	7311082.546	7186243.438	4877088.475	4723194.806	4581992.545	7555005.219	21021070.56	22684047.6	16691613.93	18117423.4	14883802.77	13658493.44	15931648.37	16149639.51	14062518.47	15144829.52	517858.8779	409711.454	456616.4675	120973.7878	485936.6182	5966949.657	6096252.788	6423193.29	5841980.611	6169800.375
Vanillin	9475098.937	9340145.509	10157106.06	9930172.896	11812956.76	11891512.74	10033450.54	12039916.39	9612380.564	9040739.773	20359783.99	19721237.14	12812821.98	11644352.9	6167671.832	6708142.064	9018543.372	11638589.81	10817568.88	11058544.5	13548611.62	14098124.1	7394000.275	7629150.022	18487573.24	17550511.23	11488811.63	13477844.4	9985865.696	10776104.77	15858673.9	14060840.59	10262532.22	10076480.53	13825536.4	13301085.76	8546740.459	6190648.04	15783151.95	17914560.27	1408663.628	2159325.43	1223534.703	1151099.929	1138666.493	8373762.107	8479167.755	10030280.35	9273740.033	9577756.56
Pramiracetam	2896483.533	2286107.078	5464397.877	4796673.92	4604593.322	4159984.291	4479148.459	3655265.309	2720273.883	2283790.171	11594521.71	10739264.14	9860908.925	8747638.365	14071130.85	11852689.82	22577378.98	21690766.98	4670082.575	4125069.727	4172850.028	3779930.874	6179544.928	5076437.354	4141372.683	4067871.864	2318668.364	2209274.839	6250134.859	5272577.344	5850194.135	4946500.02	3455528.041	3450309.558	6828909.842	6554234.101	4147984.542	3699377.487	5971941.504	5124966.662	47289.81788	42616.21812	96700.39388	117396.3582	78157.81877	1396473.134	1305201.973	1402946.067	1577285.526	1620695.957
4-Amino-DL-phenylalanine	2973086.32	2795309.389	5389574.046	4823801.616	3840499.796	3261691.955	3919999.758	3659824.151	6736225.663	4668854.593	4367360.59	3309736.317	4484562.697	3741640.711	4608715.053	3611653.476	3782855.038	3552337.854	5263095.813	3906952.521	4589585.477	4064681.232	3873690.578	3233415.318	6084863.71	6145020.046	3629631.538	3515219.54	5221159.392	4356886.944	17766684.27	17868062.5	16673212.39	14532236.67	22979019.25	21145767.88	17117243.93	14824578.91	20556125.7	19623685.54	96514.7064	36899.68561	79769.59433	35148.10693	43324.63813	3544801.456	3525162.19	3547891.813	3730165.276	3574311.749
N-Phenyl-beta-D-glucopyranosylamine	3779088.998	3735586.701	7833864.28	7828943.141	8304288.231	7258327.563	5505647.536	4551976.016	7163297.609	5213467.976	10046906.96	8397516.863	6557533.21	5479198.896	5343987.527	4384493.407	5661770.93	5295222.681	4993830.657	4888749.359	5785058.69	6671112.774	3989614.603	3563817.232	7252349.585	8840546.212	5615070.942	5227638.085	10859160.79	9005943.613	21895165.09	19816288.14	12353655.88	13719700.34	10632174.25	12850755.13	9963401.07	8303494.433	8032522.392	6935037.18	60664.64732	59156.08739	75997.27396	58165.72217	59647.58538	3422086.414	3439397.168	3150661.622	3230043.016	3132436.123
N-Propionylmethionine	2890760.106	2542634.693	7469574.2	9523681.934	4160523.995	5347737.327	5864804.112	6624876.117	7555455.816	6264088.449	3863682.605	3456550.659	5750129.02	5212924.655	8476814.392	8302678.368	3042101.645	3474212.918	7857699.363	5955642.194	6346614.974	4825481.823	2677310.344	2707592.041	5235496.558	6065269.774	3731448.577	3663534.828	9931759.94	8256581.434	18621060.71	15768870.55	9025338.732	9409090.044	21309819.07	23639979.93	12155599.02	12064547.09	19560874.53	20186538.82	113222.815	44073.86045	100165.6177	76384.389	93393.15542	3148721.522	3311600.496	3219556.151	3260103.154	2908745.753
2908	5598809.957	5380056.909	5979207.354	6009866.128	6328419.839	4880567.106	4221666.056	4072932.555	7581164.275	5908614.856	5211318.344	4218512.74	4710338.055	3706711.547	4704933.33	4512963.417	5679533.68	5205344.411	7226925.817	6201333.277	5146224.553	4592772.474	6645979.857	5497259.428	8594461.329	8229031.835	3658964.264	3099252.938	6123611.219	4908400.053	10571867.94	8536889.258	7536108.811	6500611.89	10029173.21	12468239.36	17314134.53	16247710.33	22714929.02	19630769.74	83832.16192	29447.11685	135337.7179	45385.89381	74278.21204	3309313.208	3259347.607	3707820.394	3541646.727	3779336.397
2-(2-Ethoxyethoxy)ethanol	11162660.35	9385387.469	12561347.69	12332669.15	6139745.798	6993037.596	11432463.29	13329735.38	10530445.51	7858599.196	3027325.902	3410103.379	3172834.679	2588202.597	5093763.87	4649051.593	3477539.19	4460902.351	3514301.837	3852319.709	15016358.02	12788196.3	11269188.07	10499191.22	8164962.799	9554749.135	22131610.27	20083458.77	12700988.35	15070362.3	5679083.529	5206168.541	5253774.067	5593932.105	4380289.348	4201343.526	5568773.334	6576416.098	7196514.287	7699662.3	2071115.749	3799646.493	1952589.294	2019600.775	1402914.34	7220964.666	7625479.279	8399145.102	8681059.362	7491150.423
Senkyunolide A	3502159.58	3561942.51	6206479.614	5642525.285	12800322.94	9078548.834	4292712.677	3969018.502	4961117.994	4348226.445	9298900.575	9667457.399	5835572.424	4208135.31	3920172.767	2922357.79	5477854.606	6244553.476	3876174.438	3162115.499	5570302.649	3495375.325	3963143.028	3670588.985	14502351.85	13240971.02	3337674.382	3407110.264	4656897.025	5401875.25	21578026.9	19073078.49	13650750.46	11891495.48	17181588.06	9724780.824	16515353.96	12085863.01	13919542.17	12371192.71	649439.7183	672912.8838	662632.9145	658830.2944	659096.5135	2396757.114	2334994.802	2471839.839	2587003.162	2577159.221
(10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid	6754525.099	5734594.387	3546932.653	3116893.763	15393657.29	16740996.56	8556064.951	6540324.633	5344674.257	5167317.599	21109285.21	15969738.94	9268433.268	7996025.464	931949.2475	954229.75	8349916.582	9056196.965	4276407.263	3624133.011	6632436.058	5415567.424	2535216.482	1931182.442	16149735.42	15836377.47	2747917.642	2610360.84	367548.5157	1213807.684	1547310.348	1429467.987	789188.7631	726940.5619	4848784.018	4189428.632	3950761.676	3549426.558	12047351.39	10927400.8	136052.9854	464331.543	148732.5067	481996.4585	399755.7215	2097867.346	1953454.906	2293060.924	2349037.333	2552363.101
Dibutyl malate	6039902.437	5800139.934	5599300.314	4501065.042	8551544.45	7698862.999	6837544.706	10046614.99	12514459.01	7985012.654	5790421.341	5712438.467	6358779.235	4620268.316	9025243.962	4972750.747	9896744.916	7823062.794	11480580.37	8392970.722	4981950.842	4711252.752	13895511.51	6971664.81	5752911.505	5872036.214	7462889.266	6002655.493	6263911.651	5119032.45	16574109.85	17452252.8	16044798.81	13969289.74	17687470.26	16672044.08	22050349	20170793.93	22961002.24	19592982.75	72866.27579	41581.40382	88903.89384	52620.22135	40084.90308	4132176.364	4261672.958	2860242.068	3989199.758	2697528.626
4-Methylene-2-oxoglutarate	3715219.657	1932053.207	10557692.61	4859290.933	1242899.62	559215.1349	8121412.927	7269503.024	5783192.03	10139247.27	1253176.279	2913073.069	2207477.561	1458809.515	1661522.634	9694424.724	16105381.67	11402272.79	6246733.083	7501341.258	8087135.041	4386724.845	4610627.065	3312932.793	6787989.186	7807378.128	1376083.866	1769985.516	12968838.45	7604964.773	7539978.913	7700409.336	5976249.849	5207337.864	18659492.79	20584472.47	12690501.64	10243636.71	25576091.95	19657800.37	104119.2927	325603.2301	567244.7761	313348.3379	482885.6923	16144957.17	18176406.05	19166612.23	15527082.28	15378460.11
Anhalamine	3153765.399	2944267.507	5042369.109	4593787.207	3973119.499	3401874.29	5084748.942	5329540.964	6418582.537	5682812.58	3165894.249	3127075.025	5215814.491	4808318.837	4754320.328	3975757.726	1549036.169	1482032.598	5809230.583	5401542.475	5306151.685	4834640.109	1942337.565	1437920.883	5482708.356	5160465.114	2854439.006	2698003.783	6832119.609	5670647.34	18575978.98	16890739.02	9883671.71	9768534.97	23167317.96	22940137.1	13069088.2	11771194.07	14419251.74	12165324.98	395067.4928	326116.1023	432517.1257	373296.9232	366251.0762	2609125.489	2702421.966	3159564.91	2941065.019	2903941.841
Methyl tyrosinate	694199.5529	500367.8841	967979.5697	1312878.905	8220549.077	638142.852	738052.4551	774341.2864	7002007.602	1273409.377	3822020.47	279163.0322	679905.9062	537013.567	1563220.967	1252717.041	5078993.463	1063009.997	1018552.467	925211.5576	4373337.741	531420.2634	1053217.513	982837.4111	4990222.101	5148402.108	817470.6488	1043537.399	1342983.887	1164444.785	20099265.69	21278909.43	12034692.06	15554213.41	7640142.01	6928186.798	20753964.79	17829154.89	19585674.04	17393300.61	76961.99475	74359.11898	95455.74031	74069.10487	75285.08302	11896170.26	11652665.1	12021890.24	11773597.24	12473045.16
Diethyleneglycol diacetate	1199067.882	993755.5126	11139839.23	11178742.89	1279035.909	1161236.039	1519733.495	1677397.357	1621277.65	1768451.124	2949382.385	2788877.746	1711826.445	1457674.895	21538478.69	19703817.9	1184648.353	1516951	1210492.737	1180644.157	1709648.308	2092502.994	1194438.27	1453723.6	2448927.344	2117855.802	871081.6748	1012986.675	12132447.1	10502718.5	3740057.768	3717391.851	2189806.093	2447823.797	3807020.668	4435512.915	6242413.312	5207552.957	10033904.27	7905625.358	529213.6211	327355.4338	249489.1148	414886.6551	442377.3311	2543568.948	2483235.152	2358356.608	2349392.615	2484163.78
3-Methylbutanoic acid	14443373.3	13523253.09	13064909.27	12398133.86	10300545.91	10436807.23	11554613.48	10376066.88	9618338.579	8260164.87	7291858.086	6886132.192	6803760.196	6221479.139	6331996.265	6434152.272	6547332.667	6744125.736	6250530.67	6427730.348	12995743.97	11456914.43	11054649.25	9881780.511	12289117.93	12585211.18	20908247.71	21625657.12	10939919.03	10025545.88	5197648.839	4856730.104	5502271.457	6182077.376	4344440.665	4319855.283	4284262.429	4492632.156	3743800.612	4207560.597	9542382.033	10121798.14	8960066.122	10129024.62	9778517	12346371.73	12547896.34	13912165.68	12993433.01	13468286.45
N-[(5S)-5-Amino-5-carboxypentanoyl]cysteinyl-D-valine	3572184.666	3475744.893	6138995.143	6120629.69	4604312.915	4512997.748	5210203.085	4827870.227	8351066.431	6385299.558	3482899.205	3237657.772	4508400.867	3290226.599	4489681.397	4264066.298	3642875.497	4429299.805	5547154.193	4921487.363	5423693.934	5245219.093	4833601.418	4013333.801	7584438.098	7322511.144	4201843.207	4018896.979	6602683.793	5633446.33	20892043.15	20267014.2	15976859.63	14649746.81	15202824.51	20742590.47	17633403.37	15916705.37	22654979.89	21901144.24	38702.17154	34510.7053	47602.88872	34539.79597	36883.66526	4249430.656	4301205.679	4106350.351	3943827.329	4039345.971
Maraniol	79301.03986	59870.2439	61487.28889	100405.5333	6483768.379	6108130.635	61908.52857	63304.35702	520650.32	530344.5612	19899911.43	17618601.71	59527.52237	113176.5002	68612.33733	58068.07167	78783.14915	69506.16751	62680.49208	101667.8102	183079.4478	67280.04429	64889.31525	65191.79092	261973.3447	226047.5625	1494229.417	1480586.156	60240.35827	56323.7119	217179.274	191048.5362	941564.192	802183.2322	401059.3656	318965.4575	111328.1476	111292.0329	176208.2314	134195.7963	57423.33534	72545.3069	56735.72328	57764.66011	69027.68181	506472.0513	502913.1866	546749.799	504870.7544	550182.8346
Phytosphingosine	651186.0935	542494.2604	170159.38	156506.4247	393225.3387	214075.561	249783.4755	282384.95	327509.3044	295317.9025	293371.2448	243590.3157	407876.186	283747.1527	150646.4751	63085.05425	75176.7514	296972.0368	225360.887	90858.28352	281546.5983	108715.8597	116587.9286	79064.91976	68051.73547	96366.63408	161761.4236	130488.8896	73814.87865	72784.37759	915616.3744	726667.9978	338073.2106	183565.5528	663730.2017	523106.8752	518090.0777	358493.8072	1906439.912	1709357.352	296209.7602	133369.1696	137954.3253	69762.96101	74986.57839	18095219.14	17249128.79	17369861.34	17439171.84	19011666.29
5-Phenylvaleric acid	6389769.16	5395461.426	4714343.277	4762644.595	14054033.3	12144424.59	10793604.06	9043792.256	5950202.201	4878001.415	19957661.04	17303622.91	11530579.6	10034435.05	2272631.407	2469356.913	11569945.96	12154133.7	5198059.571	5686637.335	7836535.57	5445680.304	1409674.042	967235.98	20267114.33	17065574.15	2906462.024	2864605.119	2260211.386	1890198.496	12105504.19	7110210.186	4748119.201	2145063.365	7585787.688	6838029.46	3055918.074	3965685.04	3855813.982	2803225.315	597562.5588	541265.0746	593641.4031	44132.29278	588726.4994	2289327.23	2162874.614	2414500.891	2291065.483	2642183.732
NP-020515	12774691.24	12229271.57	7007827.804	7377017.347	5162966.827	5079873.835	5794040.777	5691785.435	14286737.25	14432734.16	6173975.433	5231509.466	4755411.72	3919028.713	2200142.143	2379777.638	5634291.491	7026540.404	7581091.268	7318800.723	17877136.98	20450325.22	18449333.39	9724264.156	6766010.323	8206910.84	4883213.856	4589116.537	10552879.67	7506262.507	16865917.94	11502691.89	7781318.17	10938392.61	6753468.254	7043454.103	5181758.26	3407111.816	4544454.552	2169586.36	1553527.164	1698875.923	1422187.217	1621900.533	1683088.398	3047677.455	3065176.33	3371866.958	3274288.32	3312856.712
(8S,9Z)-9-Heptadecene-4,6-diyne-1,8-diol	885497.3257	861792.5161	1759668.432	1616818.676	2067597.547	1863349.252	614638.7154	551907.6784	1601336.886	1606822.366	3795333.016	3356571.051	867421.1891	775860.3924	1592069.405	1348774.063	4466419.918	4035822.638	1814629.912	1654896.241	900532.574	532007.3573	981059.7344	979680.235	1980781.927	2001178.122	1215770.787	1238655.784	2983166.864	2398982.902	20522278.07	19860138.18	6320756.125	5788987.196	4184379.312	4072262.537	5464932.222	4421041.981	4032254.364	3727723.458	39238.96523	43788.73835	49158.07866	40876.92334	40559.98077	1512212.094	1506782.17	1514117.649	1599737.242	1514642.55
(2S)-2-Amino-8-oxodecanoic acid	404457.5113	317784.9932	353897.16	486322.1319	498588.636	355467.7763	311746.8938	365969.7717	385359.7458	352093.8673	290119.512	315273.4706	396986.4588	423382.357	229361.6556	266481.2462	401628.5184	418294.0707	298942.3598	349616.3257	399735.7492	377726.8597	228761.8533	568839.9482	379940.8623	284557.8349	630548.1062	561592.2378	551152.4806	336903.121	1341635.35	1223883.517	909774.0054	295534.5922	1108322.384	485699.4259	21904353.27	20518291.85	344655.0522	380729.1449	143738.3735	96300.56607	119672.3902	77730.81462	107614.1103	274114.649	273596.3868	260849.5132	353137.1902	258702.1461
2085522	5203980.217	4575221.048	6000446.555	5050626.99	5882143.763	4728819.249	6143421.354	5184134.623	11031780.93	8820778.87	3615321.473	2619905.797	5773996.885	5675854.983	4190545.526	2990047.493	6961372.186	6448665.507	5311756.309	4852743.504	8849466.608	7973437.879	9497159.963	7294182.154	6378388.225	7825166.143	1998766.797	3367980.815	7491707.504	5797197.042	21186581.95	19353771.05	6395989.497	6572166.248	10112250.19	9264739.34	16637147.3	13487636.96	6819853.127	6177103.854	105642.173	101129.6287	35721.799	105134.8869	94596.77753	1646017.262	1624892.667	1750383.085	1758233.918	1794541.972
2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid	3069384.193	3450425.414	1066291.737	944984.2022	5338149.313	4714222.488	1716120.682	1615618.408	1677804.191	1627063.447	7359721.89	6173889.232	3435873.953	3086529.114	215269.9529	288446.2026	19537291.78	18332407.62	1435331.261	1223404.266	1771317.524	1400571.797	2996895.282	2511671.487	2997089.627	2560173.328	2390167.505	2410098.997	2929814.156	2719485.061	20431069.43	19210274.92	2360461.019	2429990.384	1561423.004	1767594.561	852391.1785	765212.6531	912405.5667	1020710.085	45314.9717	117958.0204	63930.70924	48051.66379	78988.24173	1491342.212	1475775.836	1441780.919	1630467.121	1461019.42
(+/-)-C75	1674398.592	3037104.157	2284363.773	2219752.573	3032798.966	2034939.223	2364525.533	1762935.223	2400838.369	2053080.651	2315174.258	2049031.956	1180805.042	1154167.749	2616586.511	1531525.569	3685012.081	2507860.76	2616567.05	3865434.587	1846515.871	1824421.38	3021527.095	1844759.748	2633028.443	2968632.586	2260981.21	2107994.025	3554553.025	3135987.139	20816496.23	10195209.64	8803485.102	7981536.327	8855533.383	13969752.88	10296676.17	9235393.452	15146467.23	10379857.15	122814.351	145966.7241	1489234.022	126849.2307	251085.5968	1502097.436	1529011.588	1763191.833	1152407.505	1714127.321
3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-amino-2,3,6-trideoxyhexopyranoside	262611.7652	234609.6917	269277.1851	262997.8974	544675.6656	578356.9035	2388591.017	1882068.465	1101482.475	1054482.007	11154490.08	10465421.27	862764.6389	710710.6476	127777.4293	110237.0311	272951.7783	277706.1821	547125.7757	415666.6331	6714996.264	5638072.978	138863.1307	157120.7795	15551459.19	13638326.19	219829.364	242585.4702	87037.89281	78919.31771	291249.1	257072.4189	125186.9128	187170.4704	150801.65	187922.3545	126635.4851	141801.1612	15544925.66	15471658.58	32849.33705	104819.5549	31526.57561	64593.02607	45813.2427	876289.9156	844967.7242	806644.3683	711519.8671	767970.0675
Propylparaben	2462433.739	2359663.826	4648191.581	4258236.916	3913637.386	3385478.571	3734211.035	3022138.621	5458748.605	4949694.435	3626208.635	3111914.45	3654972.566	3417204.73	3649217.701	3205232.829	3317120.154	2893038.284	4638256.693	4141812.019	4434922.205	4059120.368	3100733.085	2605295.92	5535428.951	6481984.903	2974507.677	2816376.071	5571015.515	2537325.674	20316726.15	19279215.07	916777.1969	844069.0621	22167570.07	20734481.27	1878975.421	1484829.648	2052401.074	1699548.97	346551.3601	298841.0985	316504.8864	282517.0145	318685.3423	1910996.978	1887428.134	1987279.643	1914068.892	2021548.312
2-Acetyl-3,5-dimethylfuran	5028596.281	6326636.148	14004993.18	14705564.85	9125469.038	10134490.42	8262735.286	10114408.64	4556325.724	7219481.914	3512846.027	3723465.377	11125419.62	11584971.48	10564445.47	9919968.697	3065189.389	3910886.302	7848084.988	7039414.303	13830026.6	13170856.03	8954036.045	8543291.382	11694627.98	11096768.7	20788614.75	18922776.3	11079943.92	9740503.014	5670419.979	11522803.23	11067779.14	10820706.5	16923505.42	15033010.02	4853317.901	7000317.509	7473825.162	6573019.294	1314333.564	44362.48855	1567500.734	1436258.399	1400698.787	6751856.979	8011880.692	11073478.58	8821990.207	8760761.914
N-(1H-Indol-3-ylcarbonyl)glycine	2142131.013	2440216.731	4427227.618	4178011.88	2742746.049	1980679.39	3001779.717	2853482.494	6719810.711	6094983.833	1531204.131	2003732.192	3512514.76	2760979.89	3592607.952	3250294.681	4066992.494	3760684.382	2932099.917	3965950.773	3928951.564	3154078.977	2822837.764	2766013.617	5622889.69	6502328.702	1577299.954	1705234.213	5920524.621	4830761.301	12045969.01	10900441.5	7684553.716	8029176.375	23314984.27	23737036.88	13971703.49	10736746.14	15266890.75	15642874.53	117808.6304	57687.98241	125353.6205	31203.04757	131198.9945	3145594.768	3470047.94	3543940.498	2632776.266	3033141.228
HC blue 2	3505677.331	2883732.089	5346408.337	4769219.151	3418764.009	2945546.902	4008234.496	3425817.031	4713975.562	3789480.937	4031831.906	3226954.11	4840737.793	4159813.127	4258263.353	4054386.806	4235741.073	3159383.826	5953003.052	5174471.716	4462876.076	3904276.598	3622767.492	2862336.258	5990790.861	5317829.817	2056082.442	2107179.457	4836103.926	4585168.183	3897396.155	19663988.4	15547659.17	15888120.01	1112622.801	1748382.312	672976.1734	557643.3892	1055586.628	14876092.05	137907.3112	155531.7978	196168.3341	176873.1708	119465.1514	2743861.02	2730097.304	2939339.971	2461698.46	2977780.412
Atropaldehyde	2421705.613	1998290.992	366331.1455	438095.5926	4294017.395	3936625.889	6245250.107	5705636.046	452095.7328	590898.7674	4635805.342	4649844.421	8684139.667	7931071.514	386462.0953	277297.6789	5326879.819	4979098.917	313724.8512	429688.3442	7336602.608	6662266.359	1015660.496	887522.9389	4065027.983	3972633.291	4356356.51	4416675.727	1806062.348	1545258.085	20068597.52	17960234.73	19317150.42	19233314.74	22074555.71	20319272.74	10923755.35	11163493.91	7523410.302	6583225.402	94884.53673	60664.81333	33159.18082	111618.6384	134815.9075	5282608.264	5048095.518	5172751.589	5207811.14	5612939.678
phenylpropiolic acid	2829253.04	5051588.975	2382706.221	5497720.046	2360283.524	5070546.499	3542973.714	5314794.966	2026303.001	4536740.742	8364994.458	12949178.72	2688058.131	4688104.778	1489020.9	3555387.578	2614535.87	5616296.378	2750301.58	5245214.488	7105674.474	8582218.258	2793815.057	5510057.188	21193681.73	7422995.968	3983171.476	5161461.545	2116501.295	5888890.969	1924343.396	2984657.892	1053954.629	3196353.968	727048.3265	1906090.077	608425.6121	2072359.714	1385986.887	3526569.609	6115300.701	5806953.24	5895487.665	5737857.839	5743429.492	14934152.03	15535928.46	18009054	18171298.56	16997322.02
N~1~-(5-Aminopentyl)-N~2~-(1H-indol-3-ylacetyl)-L-aspartamide	9057182.072	7703247.838	12706642.87	12413905.09	3274719.896	3875502.716	4772709.239	4154664.168	7837150.67	7104045.079	7189362.084	6959926.3	7097417.716	6059735.096	14822855.11	11774987.54	12573058.77	11652437.51	6666837.184	6475391.557	5159382.489	3933734.952	5117694.513	3644628.568	7373473.13	6804607.627	2835309.447	3404609.936	10077353.37	8551080.878	16185558.53	15486205.38	4224794.132	4850059.96	7449037.717	7525727.231	21032537.23	18165177.74	13289416.14	11714703.69	61234.04161	31049.94748	30931.80649	26015.05493	35426.17957	4879402.427	4957968.191	4697543.566	4850902.422	4550416.376
Sulfacytine	3733781.084	3400209.169	3949657.369	4159147.291	4908978.15	4595534.253	4837783.168	4594298.585	5556499.082	3850947.269	6369293.493	5158542.763	5752543.512	5220108.22	2858262.96	2304060.54	4786366.885	4659483.439	4292990.018	3792240.617	5503801.188	4897611.87	4363245.84	3509769.252	6258672.756	5433234.032	3352291.365	3125749.713	4439882.039	3523433.665	18552936.03	19025552.7	20095621.55	18343211.51	20303061.67	15847319.04	12346845.49	15633490.57	14887570.48	13639139.96	35467.38678	53713.24631	39795.48396	44996.84508	35246.06938	3035946.1	2975694.25	3043403.17	2840680.31	3162690.434
Isotretinoin	1952420.875	2115564.848	849269.7764	796370.5576	20626187.25	15463901.23	1992057.034	1880719.06	1557829.93	1275345.897	2535459.48	2040082.007	2641313.949	2178130.495	132144.3334	103648.3393	17887710.82	15483195.46	744849.8852	327045.4047	3615862.854	2466076.282	1339465.476	911980.4058	5451890.56	5060725.379	4142003.127	3148127.377	234435.6707	228923.6094	644764.4825	478130.5018	80913.31028	85837.4236	858916.6727	645885.7123	169834.7761	163171.976	848641.7858	978247.1939	92299.77338	108752.2577	112596.1033	99477.03611	91904.29289	2472726.59	2431010.034	2363503.399	2465065.936	2449795.401
2-Acetamido-4-methylphenyl acetate	528385.6002	593418.0925	2771092.066	526711.4664	473034.4251	3160897.016	485862.0807	339051.8947	2707072.897	1171403.686	3823905.494	765717.7554	815008.1545	259226.7859	226281.9977	2142703.823	592169.8046	1154853.146	553514.6545	753217.7706	581163.9867	373164.417	544736.9534	270997.6062	922594.3344	6769776.383	686479.4317	1903312.637	1746085.742	2738256.828	15549333.06	20428435.3	11075533.69	12037856.69	17933019.24	2615370.215	19833059.74	17214730.11	1962158.649	3760872.385	44247.17969	41920.14535	48453.7783	34266.68879	48707.79715	3644507.782	3790613.937	4046871.894	3536263.21	995433.5953
NP-006656	5184094.642	3642344.322	2280997.098	2181124.342	6766774.453	6614876.712	5769150.441	5209847.467	13861586.82	8199902.703	4562705.419	3727815.778	2490421.811	2187806.613	4734890.498	4852606.754	5055437.685	4435827.365	8377916.872	6694105.318	1879458.247	1372121.72	5285074.565	4740677.695	3594615.905	3121715.215	3703923.095	3334801.839	3447412.548	2198611.405	6249824.825	6317977.882	7770548.71	9686175.871	7976277.942	5589541.482	15580407.33	21590590.76	22788590.75	20230227.57	319305.8724	203262.0628	588349.8996	257834.5098	208609.1441	2381560.256	2448436.91	2754964.903	2260689.981	2606426.405
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol	3620487.119	3074401.138	3116376.977	3068065.211	4463771.254	4492631.926	1964774.601	1141395.88	7336686.4	6544700.518	5083908.333	4750293.405	2234055.686	2324934.229	7624043.588	6155070.948	2287233.271	2736629.752	5478046.823	5775402.254	1694998.476	1586358.052	2981118.096	2315052.584	5486649.186	5269335.198	3995322.104	3108068.309	4465282.891	3524584.912	11635343.32	20319799.4	10396682.7	6515710.18	9351169.451	3230069.224	5618680.553	5724006.052	15328881.14	13470071.7	208928.0322	245592.5949	201184.6946	218985.585	151238.5899	2014029.599	2055314.77	2125057.444	1821507.742	2040915.959
Imagabalin	19427039.23	18204026.94	15521823.78	13944982.55	19942947.57	18535316.73	16580359.99	15935128.76	19547242.35	15657830.96	969609.8995	915162.3174	1147638.807	1024348.663	1023883.538	853541.1443	1014421.569	1053724.741	1124844.092	988063.3833	15724453.95	13519099.39	16915429.88	14099239.76	15524288.77	14833300.51	17058684.59	17681745.97	14126657.98	11225936	3930774.24	988812.091	637909.9796	901794.2876	552910.1776	534226.3364	424489.5129	426553.015	541975.7057	3899823.959	465731.3685	405858.096	429510.8336	443683.8053	464248.9031	3064674.187	3026154.041	3150974.071	3086251.118	3219848.726
(3S,9S,14aR)-3,6-Dimethyl-9-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone	4175878.171	4532929.603	6173613.894	3722995.875	5944146.161	5080995.397	6202486.354	5132752.508	7699009.998	6030919.43	4792170.641	4438098.341	5782363.662	4296442.267	4171239.489	4610640.532	3726004.2	4381744.512	6085085.821	5582001.777	8639769.153	5690857.991	5163081.451	4062442.614	7769616.391	6157900.867	4764226.348	4355892.895	6021827.007	6515358.22	16551303.14	16491120.46	15845363.37	13171993.05	20809582.31	19273068.36	13251206.26	13081234.13	13773114.25	12031141.39	57260.46497	68649.59656	72719.96566	36953.80884	38665.48183	4281406.329	3783204.593	3078423.753	4117542.187	4093506.461
noradrenaline	2351383.511	2170080.268	5445342.744	5600266.34	4698204.818	4223308.549	4686856.773	4372489.415	4416007.224	4160731.838	2001342.259	1640174.74	4568576.386	4691506.221	3621860.125	3002634.852	2406258.677	2546291.899	3717870.635	2653193.992	5414366.328	4617102.102	3506051.97	2264249.817	5960382.647	5854141.566	2823480.764	2782681.144	4828918.011	4361733.276	19454196.35	17395941.44	6493447.587	7327031.531	20506863.38	21410140.64	13074141.09	7709279.928	13549331.43	11580687.19	447481.7868	267135.6425	640366.6225	131820.8606	400461.5537	2414716.767	2442937.652	2905183.968	2565048.435	2796509.525
(Z)-N-[(2S)-2-{(Z)-[(2S)-2-Amino-1-hydroxy-3-methylbutylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]-4-hydroxy-5-phosphononorvaline	925350.959	695988.3282	1531000.139	1228815.135	658821.0374	342416.8309	712800.6504	606944.0886	3717382.695	907678.5981	762141.5253	267696.5552	1061212.83	966346.8571	960661.622	622413.2942	129976.3939	276756.4872	1217585.79	718142.4127	1608299.544	1102322.931	799245.7504	204504.2006	4449622.913	3716350.804	376123.4814	406324.1594	502293.8872	231993.6442	15168899.29	13168124.51	4678081.068	3481255.851	15735712.27	3627307.227	12086593.49	12133221.24	6317494.299	7388880.294	18814.99315	54309.91625	19305.98429	33974.34666	24621.30274	234515.0432	148944.8787	161345.4824	125503.7441	120204.7238
NP-002854	9316289.196	8853597.711	9553749.108	10909002.06	9188102.466	9817253.464	9032153.174	9678043.131	8405655.206	9085764.76	8913274.982	10299320.22	8447251.06	8741828.122	8084490.685	9171501.701	8817277.502	9392006.314	8286598.734	8432671.401	9971585.163	10967218.3	9034035.159	10212380.96	8793812.697	9377209.846	12383399.99	13233687.5	9967878.946	9630923.456	15768679.62	17777434.37	15957326.94	13017280.89	19565285.12	19410797.06	17026061.8	11886963.22	10857787.52	10563366.81	7487668.406	7564613.583	6509110.317	7129993.089	6530257.734	11205615.96	11008763.45	11869963.56	5373804.68	12052158.38
Sakuranetin	1660569.214	1395472.611	2640532.628	2363632.975	7867766.729	6252193.742	1511366.66	1327154.423	1684755.299	1355035.124	15879549.74	13016857.14	18594618.2	15447212.31	466286.2816	544888.2236	3675559.535	2924440.123	3121804.983	2998638.85	2199985.983	1804731.974	1436612.296	1148532.387	3487389.154	3104867.527	3461493.059	3082012.8	2316812.592	1794411.49	9515094.789	7631782.182	3547374.999	3134048.035	20204341.93	16197744.97	1344488.006	1144313.37	2096944.648	1754944.608	86667.14237	64847.52926	76204.68273	66092.37943	61641.90159	2158059.91	2152125.111	2236791.098	2126750.982	2238338.571
tetrahomomethionine	3925510.081	3888622.755	5237540.148	4806867.872	3600244.363	3219605.036	4233255.123	3380238.906	6272891.07	5342800.645	3656418.139	2993145.513	3902493.78	2776443.598	5920535.507	5461949.471	4898254.137	3924878.745	3961871.263	3374476.52	4204644.757	3764580.159	4045607.631	3755628.429	6244182.569	5743423.58	3276194.134	2756879.098	6905704.006	5179228.756	15087370.15	12460334.96	9582882.926	9916175.887	20960405.54	20546102.8	15246461.21	12566783.1	13808917.29	14470590.19	73985.98249	93844.82579	50052.72905	96947.16706	132404.2346	2443186.998	2582117.294	3244799.553	2843301.844	2899466.952
Oxohongdenafil	3927039.839	3394940.946	5945371.978	5111060.968	2475700.889	1924308.824	3814179.322	3475948.12	3680774.821	3016393.051	2539956.123	2379587.86	3241495.346	2941369.295	3225810.115	2873008.962	3279273.805	2938240.718	4068729.307	3611883.085	5387894.884	3769407.903	3305191.624	2597007.855	5511838.009	5365751.571	1537122.714	1678157.824	14810395.45	10664024.42	18829480.73	17147655.55	4742412.895	4651701.727	19292063.85	19101049.53	4432273.656	3933063.674	10042179.01	10343032.06	937882.5347	1188172.821	918045.936	1022932.67	1086644.402	3274988.367	3165308.855	3076959.318	2960245.983	3354812.121
2-Hydroxyquinoline	5500970.869	5370010.474	10431615.35	11200712.02	9414212.691	6621492.88	8028268.986	6484281.359	6299642.06	7077891.219	8499544.143	7026668.017	14114699.98	12165386.02	5117121.56	4648858.256	8056874.466	7619136.73	6780528.637	5693270.767	9470096.562	9221039.621	6319817.209	5482423.276	10206360.09	9699717.409	6742246.357	6704503.821	11662593.44	9234754.223	19206096.61	19211260.55	11521210.58	12945072.46	19975813.12	16059536.34	13935909.18	8961275.922	10507277.33	11373364.48	519341.0276	389864.8935	761969.0768	410181.9908	520788.8052	5876049.675	5905002.949	6193162.249	5886972.334	6105138.898
Genistein	771422.4578	583457.1681	1317749.951	1126812.815	379795.2036	298211.9863	519987.7885	478744.5765	564158.7092	561515.8581	381562.5942	311244.2689	743090.4684	673511.0962	585666.0547	648889.9287	1504102.072	1315950.312	305510.394	305768.2228	842162.413	685350.4244	572613.8272	487129.334	1317443.663	1209138.963	403080.5046	306499.369	2115400.356	1745656.985	18446055.58	17542772.61	2555504.443	2322047.611	6837584.935	5900130.162	2293093.775	1671264.337	7137323.409	6117910.181	48440.8804	45353.44456	59642.25683	44154.44335	42424.88732	959843.9202	850027.697	954415.9698	855802.1316	1149579.395
L-3-hydroxykynurenine	3044046.035	2806761.551	6104822.965	5458058.215	3242370.818	3041098.242	3876306.057	3405983.474	5501920.388	4393768.077	4257367.789	4066538.167	3609427.655	3256792.525	4537522.543	3970954.644	6243767.487	4951969.155	3820165.214	3646101.553	4866011.154	3933533.558	4712415.456	3788934.253	6410893.659	5961879.554	2440940.368	1959525.547	5183337.671	4591067.576	18058426.57	16157968.74	11712983.13	10867032.81	14441924.62	14611557.41	20925321.15	18066311.85	15275903.98	15362589.16	351209.1804	25188.93831	387574.4967	381116.3031	348106.0885	3028809.039	2886849.564	2844223.997	2861147.031	3133670.286
methyl 3,5-ditert-butyl-4-hydroxybenzoate	4898338.441	4476833.045	3515058.228	3355997.446	6292171.533	5538127.59	6252853.182	5818774.713	7754802.553	7195806.345	9355095.352	9241481.547	6371241.231	5816652.78	2800238.606	2561608.649	10967128.57	10052150.7	5539199.694	5222657.888	5693784.571	4152749.108	3289703.089	2999390.942	11095689.08	9838106.651	2617630.512	2028624.674	2719689.557	2261298.908	19871397.52	13086289.13	7180713.519	6591818.066	9953528.523	12363416.65	7717678.786	7281905.98	14760615.93	12528760.91	251845.7253	396550.7131	336088.131	369191.0601	303696.8199	2573750.313	2743230.858	2634344.275	2260405.762	2269965.576
3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol	2505161.367	527165.4315	3525471.018	3591916.017	353023.9215	416368.1863	3942055.727	3484935.449	4139808.577	3225674.234	3437141.097	561470.002	2409003.891	77803.42155	3607687.683	3017438.746	3668185.285	3536999.277	480132.3308	321428.3054	3374474.469	3490130.132	144786.0196	249450.3822	2533202.361	1588608.144	3865390.446	4160498.798	8022246.822	6261553.578	18285166.36	18816629.77	8460804.229	7268028.273	9019561.443	7963525.377	10240728.02	8866756.602	8052272.031	7044579.27	42282.92788	45204.23511	37543.42001	27185.85277	28962.65079	584962.1047	637267.4154	618217.5972	711301.0698	505361.8861
(3E)-3-propylidenephthalide	2291600.541	2108058.192	440890.673	595263.569	3484197.156	2862122.597	5880809.746	5312349.387	251902.0907	322098.7755	3497741.118	3297076.178	8132135.723	7928425.069	135378.1863	264272.3336	4787766.757	4714577.984	326667.6054	213418.5171	6956301.87	7063495.13	1041874.504	1053495.392	3599648.391	3454529.119	4127339.991	4098028.761	1980945.161	1681010.553	18287478.82	17335022.88	18655295.14	20005809.98	19754126.9	18621333.98	9872771.584	10316552.96	5663257.183	5933178.862	26266.5406	35029.00001	32305.57224	24545.58933	24623.92782	4817503.661	4731378.611	5196312.462	5380963.393	5258595.482
9-Oxo-10(E),12(E)-octadecadienoic acid	2050002.671	1648817.836	1431067.251	1057954.076	3179449.226	2181063.041	1614398.095	1458635.14	3819886.699	2592982.089	603886.4647	729004.6216	851566.6166	659131.8472	905812.1496	615035.4979	768876.6958	773396.0859	539435.3713	505132.6428	1384031.225	1146150.389	3109115.575	2174240.352	2601208.991	2385960.805	5155483.744	4573647.144	840110.6126	523372.4758	2933122.185	2369374.107	536660.5102	448916.0613	7488839.932	5692141.275	19266669.09	13528092.2	21444350.58	15442160.49	349663.2182	205610.8197	468861.5695	195671.1161	274123.6603	4280343.878	4182394.328	4181807.413	4715457.557	4314291.196
Rilmenidine	2831441.738	2739111.087	1280002.134	1303258.298	3410204.472	3335528.631	3248246.233	2756241.201	8776211.959	7603340.952	1533130.468	1552284.336	2559961.223	2420746.697	2732845.962	2282685.872	1958568.5	1849326.422	7333981.939	7216951.149	2629847.083	2106649.187	3215858.776	2751857.799	5560142.517	6029239.598	2634730.979	2637000.37	1929968.312	1488994.23	2026361.625	1562432.428	7625178.033	7999543.954	9205569.38	9777079.323	5965325.703	5140659.492	19580716.64	18883798.3	99356.53234	98251.82354	131599.2911	109501.8114	120743.3883	1422530.167	1395562.811	1260386.688	1365994.287	1318249.391
N-Methylcaprolactam	13709434.56	20229329.99	13409568.31	12190090.65	12020548.62	11863029.57	11218602.55	11794548.66	12299815.91	9686790.558	4544310.714	4579351.888	5252612.739	3504678.408	4468007.209	4591020.171	4390892.819	5569087.733	3287994.134	4880566.105	14213994.54	14521415.38	16129131.58	15362512.66	14866956.68	16440242.45	16774034.03	16248587.02	12556168.94	13394938.8	2695885.85	3477563.329	2876359.662	4031473.933	2380246.327	4065781.921	3837108.767	2933798.038	1805388.218	2698249.25	4485360.519	5264821.015	5225489.965	6517876.345	5872664.984	11273043.56	9502171.725	13296115.27	12509016.26	17254551.93
nitrilotriacetic acid	12299129.17	11867898.24	1863252.424	7474420.481	10752606.09	11581901.44	11870909.03	17187940.56	4470759.389	18843591.82	3631860.965	7367183.289	2509150.85	8382237.117	7129497.583	5666060.782	8337917.554	7560709.549	11617260.87	14145622.2	9506849.53	13372007.83	17778222.89	13246252.78	12872596.06	14708965.19	8436397.533	10634911.51	5710449.761	9241703.18	1126093.676	4894909.331	3398609.661	12687364.81	1251162.511	1476136.51	5001558.88	8591330.191	1667995.888	3445401.523	63853.00884	58152.31237	77351.46457	95975.09609	53641.63721	8394912.387	6671256.581	8945255.413	13372714.74	12538585.78
(2R)-4-[(E)-2-{[(1S)-1-Carboxy-4-hydroxybutyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid	3134824.443	2823831.048	8442727.983	7932455.348	5020653.036	4647215.755	4966558.749	4805531.173	9730980.063	7147468.071	4426757.368	3486347.036	3312127.595	2875463.381	4021128.98	3459684.391	2834333.288	2583002.851	4763797.43	3853281.149	6726547.971	5262920.571	4879868.157	4128872.838	9909222.185	9219096.967	3517882.558	3283056.785	9519044.061	7617275.876	8414697.564	18329075.01	14313014.03	12386535.66	7589626.899	8576458.142	9541938.385	7890961.507	5436993.091	10155801.7	41831.33833	36120.27455	55274.80692	35804.12657	40314.71578	3183466.126	3405708.639	3489578.199	3180234.119	3063818.857
2638	7048168.787	7561294.178	984215.1189	892807.0226	18858383.18	16288400.25	12740023.34	7922645.373	836873.9049	1031720.631	9897813.523	10187809.36	6248551.366	5761024.714	721989.355	807443.625	2273399.014	1181477.598	759727.9461	932958.7781	10988883.72	9981988.288	13810095.39	9516600.608	1457564.133	1082338.378	17484377.05	15909828.43	783358.0418	679191.6391	1721726.955	1621947.785	2466511.635	1703750.318	3021382.678	3200613.885	1828123.752	1597983.613	1693438.525	1698766.072	42523.72852	48899.59814	47142.05113	47214.38844	45955.31432	1973840.24	2018082.487	2464087.97	791660.5271	2331240.587
Fasoracetam	993321.8421	960053.2439	688686.8941	678851.8913	2063394.489	1633091.668	1412152.381	1240127.915	1136691.726	985533.802	2835456.786	2242012.76	1062001.709	955019.3235	669658.1381	779545.7922	659680.1123	673579.7381	1582689.189	1404928.229	1236382.472	927661.0398	668169.4498	480773.6243	1870834.886	1814978.246	703179.2444	657882.8264	821066.7749	583218.8556	4175674.389	5920863.283	4412601.746	4039052.046	5707546.401	4979975.374	2884925.943	2979118.908	20646207.37	20191804.64	206833.5931	209276.593	135429.6543	139147.1096	163034.1124	3715941.916	3585432.962	3391003.026	3479135.321	3682947.57
235BBF3K97	476723.6117	434104.6893	346775.2218	328693.3266	280231.3813	274751.8635	275017.4906	272365.0247	240705.6607	232439.637	394061.9373	395355.1009	375844.9299	342741.8579	324934.9471	330676.6726	297342.2775	338487.7225	247741.9323	250592.3918	375712.9116	415106.0142	414939.322	457780.7842	418781.105	399549.3369	287791.6325	294656.1765	283994.3555	278964.0826	318902.4088	341247.9475	269902.912	262125.5782	247306.6531	251172.7187	254778.6027	253904.8082	243270.0751	264623.0997	300656.8579	404661.6156	254017.5937	451497.7016	331774.3734	12241874.41	12373732	16557252.68	18589331.92	17661832.6
11-Nor-9-carboxy-thc	2456755.826	2199317.52	11365189.6	11274826.61	9890038.73	9317076.36	460677.3008	298943.4417	1295839.721	1242626.691	3633535.985	3456540.303	275956.3813	216415.8668	13195788.86	12328824.35	333310.8536	217765.0622	1004683.165	1134906.599	436622.724	317013.3836	2164181.622	2129430.393	5409279.354	5302465.065	15979657.5	15679511.82	19160383.18	18245493.74	727415.3551	1256965.362	784817.4971	773308.8212	2490892.735	3312208.381	585463.3664	585824.9412	849430.2651	1144845.393	79334.3545	75009.87675	88671.79301	72490.18247	76140.41447	4015777.272	3912162.398	3945055.784	3943055.727	4145576.604
Cyclopentanone	1939317.901	1859031.982	4015440.944	4022167.466	2443505.769	2938466.872	3059643.647	3402861.454	5980744.075	2896689.291	3449353.535	2183823.24	3474885.037	2689311.822	2687433.532	2133185.196	3477009.012	2988435.743	2674474.346	2492195.273	3374213.14	3308715.261	4125238.991	3254288.178	4149968.548	4281674.149	2688688.181	2729504.478	6528670.538	4607307.756	18576450.36	17972725.88	17407971.16	17614153.59	13310832.8	12218676.74	10759270.08	12812880.16	6433477.125	5976959.194	326263.2744	478014.2015	291349.5253	451371.4278	477247.1353	2558114.681	2290744.711	2506929.579	3168343.865	3022950.067
Dipropylene glycol	8176812.013	7481581.409	9135832.158	8403505.509	6688944.843	5906142.226	16201403.13	18085701.56	6801300.089	5241163.338	6396803.919	5271969.318	6123874.841	5341181.664	5985188.846	4979163.177	4818049.406	3894750.409	4445499.16	3978472.885	9462638.922	8130815.358	7534432.702	6402288.245	7392630.897	7000500.347	8845449.261	9518631.737	10634428.76	8784758.856	9311570.858	9914293.484	4101976.37	3858836.491	4536300.566	4944836.094	4801412.165	4333557.423	4786815.5	4699052.665	251381.0679	279434.238	291384.2478	108494.4306	260261.1173	2157284.954	1928454.955	1370624.436	1451541.848	1373030.173
Methantheline	11060433.48	10789238.03	5236731.907	4838491.198	12856762.72	11603087.17	15302792.3	14385150.08	8433514.92	7636011.936	5471206.391	5461957.898	8428303.443	8448284.257	13707266.07	14752027.04	6003564.234	5925047.49	8110464.117	8473151.707	7955493.452	6932126.895	8807812.941	7574428.242	3958704.814	3943313.804	12501673.17	12160529.59	3456615.587	3478836.726	12588452.1	11675363.68	12940894.12	10853975.07	21018188.82	17176095.95	8186485.531	6299534.01	23574759.48	23876204.12	38462.54764	30623.59021	52979.79565	30980.13786	34096.94745	5441409.335	5215478.16	4850699.14	5949007.284	5215956.526
2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one	7265556.533	6828177.76	7885770.336	7008387.193	6995331.111	6162233.973	6405173.508	5668160.06	8056015.502	7814620.545	5134529.06	4565523.658	8259036.121	7323900.166	5460056.265	5125850.649	8128621.838	7970970.074	10268435.95	10043707.92	5537455.549	5029073.287	7487348.966	6462530.438	8594464.253	8916155.603	5251549.937	5663925.733	8925886.919	7918340.386	10898925.76	11719399.41	17700370.68	17835754.05	16915727.76	15804335.11	19819209.97	17053891.33	12327585.2	11969518.05	149105.4092	82567.30123	42701.97331	32222.84092	114542.9338	4817620.639	4660017.371	4842141.773	4921155.641	5119683.129
Benzyl benzoate	363113.854	299080.2178	607231.5057	327447.5037	554264.4722	517822.4148	636065.8972	612943.4189	147611.9728	164898.7882	4079834.647	3613750.869	535687.6936	301428.6453	83125.94223	184997.2651	77748.5868	205995.282	227925.6628	79191.68487	1619035.354	1211252.69	329183.4101	236970.484	16015124	16066296.5	218996.1683	91028.77801	86879.15618	80840.91477	174651.6048	163134.8663	140614.9301	131743.0992	213538.4776	215870.8671	148741.9764	146888.9736	1000083.408	1207429.137	41941.76229	36416.60508	56955.68023	37432.37912	40212.97665	348122.82	305354.7485	366418.0636	465858.1965	404192.2342
TCMDC-131928	2549478.981	2359871.97	1828353.725	1132057.852	3999051.914	3619870.085	1967770.721	1876541.152	2442059.825	2923123.293	728883.6807	2214446.129	1115117.731	1101796.234	1552029.186	2100462.554	2323404.24	1873108.668	1217466.127	720845.7678	1886815.782	2409315.979	4142255.51	2840565.257	4727378.156	4584896.781	2477752.629	3210357.74	485734.3118	436528.3107	8100432.388	7174136.146	3264388.77	3932813.908	5597094.845	7311880.785	9173438.997	8118828.898	18822106.99	20271500.14	41110.54143	38593.17555	47337.59986	37087.27215	39097.6086	4030372.179	3882512.506	3284161.371	2719527.316	3760175.122
napropamide-M	5441641.932	5912570.273	7280911.968	7380883.269	5791855.49	5378607.329	5983568.225	6536285.065	10577609.69	8281619.045	6454166.307	6712121.516	6455054.124	6092418.731	5433037.465	4702294.402	5622029.635	5204739.839	8841193.957	7185952.756	8054342.396	7998869.725	7682949.908	5127653.794	6482044.526	6884040.046	5164634.576	5117544.876	6754078.616	5949538.821	15608928.94	17505928.38	16887221.31	13713227.11	13443822.96	12680762.67	20456278.22	18666383.26	18240754.72	18995225.14	110534.6501	89568.22082	136712.8395	89604.78284	98238.63361	3752251.771	3711133.242	3701073.892	3130936.135	3878983.095
Monobutyl phthalate	5483543.689	5233071.419	5110546.359	5588569.966	5539561.402	4821522.901	5087499.986	4485919.707	7930493.847	6597823.699	4605905.018	4315149.051	4169674.826	4133930.86	3364525.156	3679741.388	6028331.042	5389212.408	4144474.61	4061806.976	7502970.507	6731711.689	12057008.96	10562346.99	3716790.207	4369440.782	4469253.129	4830797.797	8219053.363	6507221.594	18409754.81	16627766.58	14179356.03	12736039.03	6237695.819	5725102.236	3904761.908	4186170.314	6691519.618	6084534.677	2398943.286	2410563.234	1532920.071	2292421.763	2178593.925	4140550.254	4261197.275	4591745.257	4421242.419	4364401.653
2,4-Dimethylbenzaldehyde	8450951.583	6242788.418	4374490.643	7850824.351	5346667.218	4619102.403	5031794.012	4947214.758	8141159.584	9382977.862	3831118.266	6833434.841	5361440.169	4445504.945	8455804.798	8055207.389	7729479.892	5737854.478	6161725.635	5491646.228	5457161.377	5978445.474	8476662.116	7917674.404	11798889.05	14169703.31	5201702.837	4806553.16	6387720.118	5509753.859	16094098.36	13888067.25	17670086.8	16511327.39	15708563.59	14437229.34	12159785.59	11181093.83	6076773.234	7518192.088	300281.1224	365862.5548	277898.3004	343005.074	304032.6672	4858915.149	5086800.585	4741288.204	4706707.117	4203345.832
4-Ethylbenzaldehyde	8450951.583	6242788.418	3766695.332	7850824.351	5346667.218	4619102.403	5031794.012	4947214.758	616836.4977	9382977.862	3610795.577	6833434.841	5361440.169	4445504.945	8455804.798	8055207.389	7729479.892	8954592.089	6161725.635	5491646.228	5457161.377	5978445.474	8476662.116	7917674.404	11798889.05	14169703.31	5201702.837	4806553.16	6387720.118	5509753.859	16094098.36	13888067.25	17670086.8	16511327.39	15708563.59	14437229.34	12159785.59	11181093.83	1146622.806	7518192.088	303990.8977	376453.6582	285942.9871	337229.1562	311827.5904	4858915.149	5086800.585	4741288.204	4706707.117	4203345.832
1-(4-Butylphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine	1200696.115	1286241.666	1701372.702	1609337.865	523006.3277	480101.7537	781287.4291	932950.3184	1655941.61	1363310.017	1727107.311	1810892.385	562358.3546	844048.8867	707977.9603	540424.7162	1218392.685	1338291.741	984801.3438	1066119.12	1738659.215	1266443.064	1408915.586	993943.6386	1635308.338	1016710.101	845581.9337	575648.9409	2383779.607	2243690.256	16630388.23	18102430.72	8491937.09	8775165.486	2837190.254	2077221.536	4617597.302	4187546.176	6492491.351	6285738.024	801661.6464	772743.5376	531063.4952	735248.6327	553701.8631	6384694.211	6467006.104	6551890.227	6503484.435	6387419.58
S-methylglutathione	844364.8682	888884.0654	261843.5034	891183.0146	695089.6552	1079704.639	262180.1944	231452.992	678762.4225	380239.5431	185662.3473	183503.6328	1586621.609	180299.7007	247369.3043	284410.418	830833.6553	211458.4343	497944.6441	305483.9042	198231.9735	155808.2973	161928.1592	152297.3714	525274.3998	862916.0623	1543087.982	690101.1424	414363.8901	503174.284	737010.8151	1667964.141	475259.1883	954644.4681	941182.6443	1350927.595	759500.2398	784289.8643	2794679.387	2863342.093	119965.0589	70231.45979	174983.6867	81309.14134	96534.8747	12985013.45	13389827.11	12237408.7	11833175.5	12379121.94
afegostat	3500012.775	3561666.314	2967642.254	2810195.365	3013955.418	2690691.581	5950570.943	6943746.822	2820079.196	2418121.606	2589442.34	2626052.794	6377896.456	7376345.852	5697578.303	6126724.7	2440493.453	1928686.025	4832414.882	3926104.362	2862377.088	2775805.409	11350154.18	11775264.18	7150438.404	4429408.378	4854535.163	5170063.796	1498315.065	1588716.078	4668739.738	997015.0007	6519633.962	6925239.11	2235419.478	2624353.3	12932502.65	17038184.86	9389505.085	9694763.7	264882.1352	320738.3463	79484.69204	255077.487	172500.9036	2877197.667	3053675.63	2976520.688	3187241.187	2628404.798
3-Methyl-2-butenyl caffeate	6539852.821	6153951.12	12941097.65	12149370.66	9519435.616	7220230.799	9515279.032	9211453.959	8322996.033	8361156.566	13116694.22	11779977.97	11551105.53	10294682.95	5896870.394	5323516.099	12636317.92	11459774.18	8935631.867	6012834.456	11560574.81	8539005.753	4816119.331	3574413.933	17389984.42	16155560.33	4520517.195	4378757.157	9779102.761	10034666.35	17715788.24	16267219.23	5284039.802	5497264.748	18541906.89	14592818.2	6003526.605	5516408.383	15971127.65	11895778.44	450272.488	247405.4359	115928.2325	383011.0918	355749.0297	2937475.69	2724767.893	3189065.889	3245784.188	3572207.939
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one	2512531.595	2599958.682	6629529.197	4570801.672	10492025.93	8508369.125	4160831.281	3250147.038	1338825.395	1427875.415	19071695.94	19195434.45	5879422.087	4923640.86	5748377.062	4781019.995	11022648.12	11729705.41	1811728.53	1583873.125	2732074.768	2245665.281	385132.0605	326694.1739	7070956.755	7296957.415	1715834.36	1521034.37	3511123.778	1516151.701	4224033.121	997521.9918	979281.093	802987.8703	1636878.466	1696765.12	1961546.884	1543260.574	2579560.042	2270966.418	64339.30399	54851.0387	41736.40111	45287.80048	44733.43968	1186810.118	1151223.455	1154215.934	1228351.468	1231523.235
3422	7316460.185	6116373.352	4436568.615	4105203.924	18129493.27	14932498.18	7495724.426	7174515.25	6844482.41	6105846.457	15446790.98	13470109.06	8292054.075	7254948.525	2949727.476	2564797.33	11795591.31	10772858.55	6877468.158	4904504.474	6447942.774	5479267.018	4588202.472	3721743.042	12394660.43	11383296.31	8245401.59	8124243.627	1536180.27	1403344.196	2396064.677	2242065.316	1794736.81	1555306.95	8956611.085	8991830.629	7686895.237	6470965.553	18456777.67	17937785.82	168675.4602	484489.2122	379375.8757	295784.7107	180322.7316	3561390.208	3660518.671	3905358.374	3671896.571	3691156.835
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid	5660925.062	4967470.123	7724361.311	7467158.036	3784649.77	3246016.241	5906348.529	5468364.429	7705735.447	5679152.933	7184898.175	5239576.432	8335988.178	6788694.749	9178008.13	7213624.181	6117053.004	6044119.853	6150378.998	5531040.072	8379394.287	6102153.415	5237038.444	4482047.865	9872010.134	8801856.547	4238241.348	3975081.355	6914319.386	5688411.642	14055750.99	14185142.7	10878076.85	9938747.874	12454147.68	12223967.08	13330931.27	11380916.66	15234999.42	11857021.48	32627.18065	50778.73422	35713.3524	42382.63382	37154.19848	2778752.003	2817296.198	2320291.977	2078277.821	1926518.868
4-Vinylcatechol	5679810.161	5251099.272	11162753.41	9774960.609	5795452.493	5684595.333	6612192.777	5767273.914	8751981.713	8103519.958	8086008.917	6691552.16	6069538.334	5860687.037	11066077.89	9924105.032	7176573.115	6382497.137	7449193.652	7720170.237	6792228.888	6545189.951	6450624.708	5711826.601	10425399.25	9593506.677	5299290.824	5302894.383	12850987	10980879.69	18090780.4	17548897.76	11117850.48	9655146.797	17441815.66	16813930.87	12356562.48	11339598.37	12991766.42	10998145.33	772126.5042	76217.46854	783534.3062	763798.2231	719942.7795	5218077.934	5238594.119	5816157.714	5457053.901	5816790.696
5-(2,4,5-Trihydroxybenzyl)dihydro-2(3H)-furanone	11475602.34	10385742.96	17463033.61	16426708.46	8151506.748	7257794.412	12532572.59	11449407.15	11260102.96	10771463.87	7809416.144	6894778.635	8124308.824	7622347.969	12397787.18	11250876.1	7259639.577	6964110.989	6478348.098	6124669.861	13068789.34	11130440.12	9988599.342	9169735.586	15061819.5	15149285.88	7922282.546	7311719.237	14894254.53	12029313.7	13649023.14	12868718.46	13653862.89	12735580.72	18684659.47	17730705.7	13098945.76	11845468.79	10266248.47	9960172.474	72099.5596	63572.57827	190119.2973	76458.91416	71631.77397	4831023.374	4931857.016	5138311.721	5063884.708	4912252.885
3-(3-Oxopropyl)phenyl hydrogen sulfate	2230461.226	2104646.934	7115742.73	6617639.213	1886364.022	1678925.722	3309608.406	3285854.053	3614392.926	3648685.532	1686017.062	1627002.458	4732787.726	4951470.794	3677292.131	3430147.715	2140703.2	2137910.977	2845429.304	2871024.643	6095257.576	5662878.832	2205307.06	1946796.658	6616378.072	6093406.911	1802256.981	1930384.866	8607142.854	7758846.851	13512216.65	12449498.91	18372597.05	15277769.58	16733203.59	14645327.02	3670919.811	3427986.337	5833694.99	4699808.366	69981.51705	73939.38717	87062.46391	71462.49585	72171.29939	3164615.993	3108926.461	3520012.449	3521573.805	3553632.43
2,3,4,9-Tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid	4509159.335	3955820.973	6678459.998	6851635.641	7176530.765	7472329.106	5059865.282	4644397.767	5667573.539	5297530.251	5994589.471	5487671.771	6213874.534	6491007.369	5427286.097	5591056.728	5544531.714	5289439.497	5619387.929	5372737.382	3266163.173	6424677.102	4581390.453	3927693.628	6589220.922	6593839.733	5001594.275	5312995.259	6529852.956	6532638.266	14029338.62	14161954.75	9938841.348	9626802.13	11865915.73	17947873.16	10772986.03	9408127.93	12217657.64	12403216.11	67251.77575	70470.8279	78366.89231	67770.08541	69917.88467	3527060.927	3515098.235	3728755.506	3919322.646	3748583.149
NP-005519	4035252.926	7487204.885	2903462.788	5993484.212	8457017.226	7161681.812	9768883.886	4839774.189	14298445.25	13837577.98	1976450.626	1877578.12	2219561.791	1439310.701	2502913.501	1963967.262	8348478.577	5446356.358	3711240.55	8805866.973	3945641.695	6267521.946	10518899.23	5483072.823	9812096.696	4494034.079	2934035.728	6213018.67	10038253.94	7252531.026	9944767.838	8737211.416	14095719.61	18558607.65	6785611.818	5980396.722	16543559.63	14654552.08	6883845.653	6625006.008	123525.0154	762662.4339	89287.10573	698777.2001	741033.7445	2008538.59	1910849.719	1680665.219	1927179.734	1901558.099
1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid	267736.3668	366384.4879	9349373.8	8757618.469	133547.4411	225280.2193	542264.5551	387182.2843	1186484.039	1499920.805	421566.376	108239.6497	458106.164	298243.0639	11110530.96	9820564.865	270877.1005	143492.4069	939010.034	1263734.013	880419.1815	644032.945	233512.9986	223551.9514	306931.8331	160426.8031	180605.7591	308677.9195	17780114.49	14076095.87	17373354.71	17273579.3	271039.1715	232110.7639	360538.5834	274764.143	264891.9265	289227.5659	604618.2572	562491.9648	72208.41764	83765.41172	108661.1671	32018.87896	85802.84411	995681.4724	1023242.231	1089942.218	969154.9111	1035034.4
Panthenol	9625704.855	10287765.74	12528361.6	10250577.43	9365485.875	11347027.82	10887292.13	8219552.112	7879494.817	10185813.63	5686674.601	4531093.095	5127459.742	7412711.515	6107872.842	3785239.463	5073519.301	4958443.245	6557148.047	5106750.802	8489638.456	8511820.956	12307521.02	10417872.49	8285500.632	8620915.46	9255534.057	10687859.86	8758406.62	7837178.115	12413204.57	9529606.841	17694315.99	17574295.12	11825974.83	13411324.8	10441523.29	10046250.27	14474175.41	13145676.36	2296574.235	2014754.82	2212885.262	2193398.135	2119138.534	4905514.19	4974824.5	4859573.648	5649596.659	4719037.15
3-(3-Oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propanoic acid	2256942.408	2183100.874	3553789.297	3570055.607	3436433.444	3490007.152	3059624.268	2610084.557	3670866.322	3611741.798	4126042.607	3361763.262	2077169.623	2226953.095	3351135.402	2977565.548	2946330.442	2581008.852	2829568.361	2713333.861	3280588.529	2834195.65	2560262.729	2276031.746	3992365.821	4193658.661	2981427.973	2842746.373	3131445.999	3435782.558	17791480.35	17410344.48	14690897.41	14468242.43	16777813.61	17180697.55	13650839.28	10562811.92	13674362.46	14998176.13	45180.02139	49709.46515	48565.28743	47720.94335	45627.13176	2366157.197	2287272.298	2642873.956	3050363.963	2841359.604
L-Pyroglutamic acid	2371135.993	2409340.579	5759777.537	5135817.901	1773575.312	1750312.434	2647237.739	2443761.388	5157435.954	4376811.671	2012764.064	1679842.407	2809322.218	2570695.752	4979025.009	4381711.799	3094152.835	2841019.249	3516219.026	3690706.826	3939105.392	2976373.95	3187233.246	2780398.032	5562601.821	5317957.978	2096294.865	1594011.501	6126639.96	5277279.616	12814094.95	12154460.74	8842564.268	6617110.929	13494606.34	11439014.09	8061219.827	8283939.725	18963559.16	17706116.58	1146326.268	587658.8687	1913461.329	34569.08294	930815.4898	3021876.413	2754412.723	2240930.361	2610450.028	2830980.212
Buflomedil	529010.664	469401.0172	949726.5459	1236603.831	690568.9542	476002.7299	522737.9687	513941.0052	1190827.946	693851.3084	959883.596	884583.533	407781.8867	390925.6209	896130.86	394939.7048	1645856.693	1811533.508	980489.9484	700162.4046	501452.6594	308711.0187	410058.8564	410501.2416	428107.2635	472563.3789	1089105.679	1155821.177	1969773.714	1726880.946	12790902.1	17352303.36	4998732.018	3857456.319	4778094.433	4921290.075	5325283.755	4929937.573	4650579.87	4478824.355	80814.37481	70693.81157	77087.84874	100088.8227	62923.96197	1018533.938	1116405.861	1157264.49	1110752.782	959646.358
3305	2429030.944	2325153.318	10187354.14	9067638.591	3202175.295	2637784.671	3180986.276	2745756.561	7713187.92	6871698.848	3486220.547	3183537.251	2494400.088	2712924.22	10722563.84	9873192.05	3900285.759	3793719.101	3191032.669	3090011.704	3605149.914	2687444.191	3056607.606	2397881.234	5988367.046	4909074.35	2766046.278	3033658.662	12823214.53	10728665.81	17033084.17	14825461.62	6777245.275	5461414.635	13103174.34	13469654.45	11120038.41	10868914.62	6686513.918	5293041.325	606075.3344	1447010.687	666930.2248	565982.4415	1782652.26	3236308.297	3060469.878	3060955.679	3440812.434	3386215.064
Amipylo	2458097.242	166996.6735	3780566.415	3721356.198	2876373.702	3100073.723	328756.8197	398871.3496	3811804.719	4348615.348	328806.655	2532989.994	2592990.258	2025559.215	4065159.698	2570059.663	347929.4467	301546.9603	3471897.82	3554144.304	3126355.299	2492507.544	3073980.019	2541449.83	4997423.219	4181780.568	2292024.501	2221617.474	4604011.542	3692048.778	17046374.5	13394588.83	749542.9255	962613.2215	13321829.29	13037692.58	249903.0177	211241.3973	299338.9526	343068.6138	72512.35006	57560.80562	62200.87547	51977.15424	102433.7104	1462277.196	1512997.59	1845011.307	1559953.856	1719944.297
Hydroxycitronellal diethyl acetal	6972683.858	8165991.831	10719568.11	7263073.137	8516082.088	6743277.739	9001833.518	6968292.432	7916650.183	6002329.553	2523075.829	2182069.686	3221511.145	2944637.018	2367281.738	2069426.481	2679765.409	2304548.293	2855584.875	2100854.226	12155931.28	8890985.054	10023943.79	6432184.984	10032168.88	8633176.825	17581273.79	16446885.59	7604719.043	5848806.262	2788761.528	2414967.734	2850543.439	2581229.144	3380427.146	2764545.659	2784363.492	2113220.582	2732667.074	1969480.86	3435539.45	2967596.8	3402984.487	3282391.512	3670513.545	8440628.526	7700117.046	8117228.81	8514969.449	9490362.349
(2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate	4343291.675	3141910.473	3631893.503	3205666.218	7538117.365	5010600.66	2165277.136	1382074.247	5269304.172	3700590.764	339423.6131	467147.4197	2621480.445	2203300.093	2462101.249	1862532.756	2612610.92	2405839.812	4210244.535	2944332.217	2673214.253	1534674.646	855629.9409	192694.0983	5071506.942	4223683.997	4632111.534	4098026.844	1502346.693	1050075.139	7725436.611	7582914.626	7453938.645	6310877.667	10478172.3	10596604.89	5554975.815	4492073.991	26249838.05	17499605.84	40901.30229	23549.15221	57801.0153	26197.55313	32983.15976	2136746.23	2008874.666	2233462.945	2272942.665	2309223.121
Furaneol	1593863.507	1539175.138	1388527.851	1236321.255	3531786.64	2848423.673	1345592.297	2028675.608	1563891.944	1655513.061	1994952.883	1668658.758	1030971.412	1648196.104	1893570.864	1012408.429	2907187.017	2898622.543	1842190.8	1063595.676	1721907.542	1996847.31	3005598.672	2756061.622	1553096.953	1928340.926	3248539.097	3668887.446	2037252.545	796627.2765	3011812.578	3266805.09	16895109.84	16545489.2	2827446.549	3202129.505	8528602.86	8158828.204	3612029.523	2088331.76	575778.6169	735519.8659	1659083.742	1297831.55	560488.7051	1525193.028	1436594.047	1649339.859	1657498.056	1867084.188
nylon cyclic dimer	1324630.634	1077381.072	15316782.71	16291046.76	636582.5397	814346.91	1563174.263	1421572.198	6417231.688	5577957.158	934360.2146	797460.3735	7199012.901	6744375.888	9566206.622	9438169.688	1980941.046	2184698.078	4974492.045	4633763.638	690110.477	865863.0807	1167315.899	869777.9594	3208502.417	2915375.736	897434.7078	971923.6387	2204410.217	2462436.952	1874221.152	2127196.348	1267371.635	1339435.665	1630856.518	1512184.186	2111838.991	2137790.167	14373570.65	12804588.7	1491686.191	1486657.553	1580692.989	1316696	1285945.433	1977003.857	1924787.226	2243628.917	2119024.574	2258316.285
MFCD00046108	7230883.208	6212914.111	8706572.409	7548173.671	8686090.017	8193904.673	9809381.694	7359444.255	8381114.984	8727909.948	6190336.109	5027769.8	8590174.808	7618454.72	5027435.526	4844409.18	5930108.778	5879631.414	9643737.943	6761988.84	8789279.273	7849555.417	6628112.855	6793323.44	10483292.44	11367729.66	5031352.594	5079371.354	8019252.192	6417185.91	16959142.51	14636902.22	12931789.06	13028842.12	16838917.14	16272112.71	12330043.21	12840669.54	12003651.31	10567323.27	1661962.896	1332002.869	1872588.594	1626814.59	1172265.221	4128116.013	4118892.138	5248367.051	5696417.522	5103098.999
Lophocerine	3929616.548	4608351.377	11308375.63	3754286.158	5294366.011	4826099.705	5958532.181	4830397.899	4008294.954	3226476.023	6586683.166	11275136.98	13122369.26	7360570.187	7565781.314	4125627.78	17439942.43	6701771.902	8254833.53	6979885.763	4832539.361	5599019.576	6332752.832	4054278.1	6488585.323	6747652.776	3614837.47	3678680.802	9154539.678	8700765.753	3659143.258	4072564.798	3260268.176	4090170.655	4584720.062	4321564.961	2404301.77	2243098.764	2635034.748	2906684.272	2706384.126	1594413.182	2317812.16	2252408.678	1916867.047	15252552.47	13225739.77	12568489.14	11848409.62	16497780.37
N-acetyl-9-O-acetylneuraminic acid	5631106.732	5511628.726	1576420.958	1370183.958	7705490.73	6923920.354	1972994.216	2032073.949	1942741.038	1599434.916	16039377.68	13444442.2	3838895.858	3289565.86	1306242.289	1439855.532	6135083.143	5811426.394	2065366.869	2011687.1	2290367.614	1886925.139	5077710.264	4283865.584	3139630.394	2887364.859	6603787.88	7163679.112	1965097.607	736073.9852	4726672.326	4194798.055	5156136.37	4436292.437	7046725.381	6621628.881	8054012.517	7210618.784	4323240.419	4068890.684	45291.18958	69263.8499	80768.86351	30296.09029	32553.66421	5162808.754	5361445.715	5132020.17	4765228.069	4799819.539
(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid	3227188.547	3750366.359	6136880.685	8000512.217	9025974.2	9908598.132	8892070.103	7041274.593	14084654.5	8752504.984	9748687.233	9053470.908	7295620.399	9189761.07	7884622.862	8151147.611	4214710.92	8024222.472	6848257.879	7786555.447	13698125.56	9938328.589	13005511.92	11965863.2	8612670.8	9437164.307	5080408.824	6017819.266	17210337.23	14801503.47	11926043.29	12495750.64	14636731.64	13675815.7	5785495.705	7207410.764	11160357.75	15488085.25	9671898.832	9333663.169	357095.2077	132204.3912	223590.4138	232751.664	159755.8432	2820889.809	2673204.848	3055710.265	3034767.755	3335441.126
methyprylon	1938026.797	1794601.805	3676144.58	3399863.151	2974062.555	2467250.177	1773133.526	1374931.955	2627113.785	2634207.691	2541327.175	2670291.714	2574942.907	2502112.637	2395627.578	1991228.396	3105554.389	2899912.135	2365598.737	1747506.237	2698731.018	2057706.415	2049059.877	1945746.7	3103775.636	2953619.385	3269782.045	3220059.342	4409565.782	3731166.853	16922266.22	16242979.92	7746101.08	7282260.582	12007172.96	12252014.07	11335579.34	9830943.172	9745348.332	10574581.13	31591.93468	43442.1971	37899.89	32782.10252	52994.27593	2093249.357	2134516.005	2043536.11	1877200.871	1968394.562
RG7900000	3864083.569	4710172.433	4044114.96	5767604.71	3047395.786	6992620.461	2705370.169	4419627.778	2794997.147	3887378.362	1359687.577	2520276.288	2173903.267	2090790.576	1138081.848	3321423.435	1878194.315	4288213.025	1561249.225	5761826.686	4005149.003	3851150.876	2821271.793	4797545.674	3613809.586	7882587.926	4413312.196	5766591.295	3487916.237	7615965.05	2192140.087	2356715.265	1753031.996	4631173.538	1727973.502	2372745.631	1973539.031	3260711.728	1302191.642	3645042.431	1980410.015	4499084.147	1859194.857	2117486.199	2169853.081	15454023.7	14706564.49	16290289.02	17003427.25	17493399.36
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid	4879766.907	5111616.158	7133752.685	6076163.165	5492671.671	5942502.528	6376098.833	5142290.776	7029886.052	9293161.901	5311558.655	4420213.799	5416196.703	6096915.221	4917164.541	5584434.397	7778820.747	8258625.224	7235865.471	6949935.444	9365547.44	7634789.472	10366855.5	13410276.13	9644911.783	8988370.77	5371194.377	6721338.69	6676539.299	7085657.199	9468788.983	14800512.66	16976590.57	15962471.82	4868336.515	4343380.489	13559133.36	12088958.58	5865802.087	9750657.506	122140.3186	129989.3679	135208.8471	122575.1882	123746.2872	8704348.033	8301812.88	8274777.756	8709048.057	9081512.143
BIS-FERULAMIDOBUTANE	1214127.238	1123850.496	2218960.939	1907696.083	714306.1627	525529.016	1011170.57	790841.8218	1594027.129	1515752.841	368852.3893	324012.2211	941020.2418	925527.1744	1549576.054	1168702.077	683430.0891	647760.4253	1065813.253	854134.9318	1292344.632	1279577.762	1168783.553	922590.2162	2247638.746	2051039.935	593959.4717	632882.6556	780110.89	531383.4837	6372165.054	5485301.921	1583144.572	1625357.5	4782848.286	5310808.481	5236310.763	4678960.73	19623860.42	17158225.93	33364.41706	32235.52537	41886.27124	29590.36352	30324.20653	926569.5609	930599.2255	998636.2058	928710.6835	980482.9924
Allyl (2Z)-3-phenylacrylate	8401800.042	7776556.868	4308411.182	3628349.043	9803149.73	8517021.877	7109921.477	8233295.85	11007107.66	11518577.49	7881506.505	7753476.854	3576945.879	2600744.271	9923167.793	9217094.218	7756510.793	8557248.464	11036067.86	9792731.865	3001260.135	2314744.496	9161203.907	6258845.913	3824839.621	4462356.071	7387924.227	7686163.093	3870888.91	3562595.277	7551054.11	9349199.134	9127748.352	7997759.499	10571283.79	7567477.91	18509127.88	16119697.98	12777069.91	14876672.16	80513.26519	90723.70846	61332.63814	53050.73568	89567.49761	3203702.329	3046044.635	3253272.455	3710629.356	3468462.931
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol	7170498.88	2057883.551	4326331.61	8770777.352	2486438.261	6306660.53	2735096.134	6915812.235	11623870.56	9420748.337	1865736.744	1276074.144	2977631.751	2168369.106	3233191.627	2453594.683	1981104.301	1474084.348	2711194.887	2439254.263	8047459.012	7961952.704	2451210.284	7900703.583	3765507.04	9141777.972	6229936.309	1758605.559	4424310.975	7833049.233	11035544.28	9106428.935	9111854.077	8482158.427	12094287.09	14231394.47	12320639.93	16376453.36	9337700.075	8729078.277	1306912.761	284725.0807	1364454.36	283596.1602	275653.9844	1775351.06	1905070.917	2216053.792	1575028.868	1955710.407
cis-4-Hydroxycyclohexylacetic acid	5988535.524	5977670.783	7415904.665	7893230.532	10931500.72	8039596.323	9183553.464	9189053.5	8052518.059	6588087.483	11065317.99	9865173.058	9133366.399	9508745.372	4281266.69	3754839.588	9977279.322	9775857.719	8714581.225	5800388.351	9858588.291	10104814.31	5609164.628	4390359.283	10516019.06	11562151.74	6686987.573	5725982.018	7533017.055	5943528.542	17245792.63	12433723.53	16295943.57	14482823.25	13850928.29	13905922.93	9216434.176	8812319.292	9724959.227	10219266.59	539611.6141	1546003.809	422442.1999	2050035.797	2183933.376	4430344.925	3878344.921	3975067.637	4172043.329	5131362.73
milipertine	3369348.074	3094042.417	513628.0543	515145.1645	7143767.032	10030395.3	19878895.45	19719444.84	1182937.936	966615.0601	255619.9042	2236117.371	2794946.542	3415154.657	583880.3741	716935.6574	1909946.144	1331764.489	1628268.985	1118604.044	8039479.017	6957185.12	4877168.659	4275699.337	471724.3945	484155.6753	7306327.662	7406534.388	883015.108	681931.6681	902685.4516	808517.5228	832047.875	1331346.79	5388223.63	4737509.044	1446192.046	1280162.408	3367917.482	2015239.309	30137.91948	17806.3439	50722.99641	19569.45479	23118.26072	873580.8705	836184.397	528772.4075	872890.9785	718563.7325
(5S)-5-Benzyl-2,4-imidazolidinedione	1595237.271	1837376.342	3970427.376	2344692.173	1803345.331	1524678.163	1467043.701	2019493.462	1696250.628	1296610.169	1582830.054	1082759.891	2462347.763	2070422.199	1201480.599	931863.6237	2052991.238	2275211.603	1276772.561	1254699.094	2741965.357	3059505.712	1881581.397	1765286.07	2102451.26	2337125.958	1213471.499	1256185.196	2863996.487	2311111.122	12340972.85	11998556.96	3493651.577	2793000.799	16819040.46	11679143.1	10446846.64	9391299.079	4645800.763	3826900.337	29036.25899	30546.77878	44434.49176	30681.34872	43913.22692	1206343.533	1235213.343	1369673.67	1365315.535	1311168.797
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid	545031.8506	648680.5066	804834.0408	751263.0322	568021.6919	477573.4336	1758354.42	1445404.151	519259.753	660343.7961	17672435.68	486731.7104	541797.8409	1422231.652	560452.4983	907930.4495	566082.2424	2468548.754	1593253.458	551850.6899	752470.8424	1175803.431	631730.6131	608223.4206	737408.2159	656458.3855	489227.0343	5105406.159	855643.1308	568506.8406	12137792.25	9836744.53	16144139.37	964184.9573	6507077.874	7318079.262	15121294.44	12246394.66	5440247.709	4392047.247	138262.5653	237160.8014	158942.3491	151061.1916	156578.2126	567213.7784	1219788.369	1301449.437	1171394.778	1436605.76
NP-005397	2846150.952	2328951.787	1550532.121	1335710.764	7480351.921	8342869.947	5217123.927	4928606.45	2321240.589	2211044.213	13682402.02	14308971.75	4247330.298	3315529.236	378730.7701	753447.3006	4125702.07	3755507.697	2589407.424	2066937.392	2555958.766	2300085.277	470862.9935	687938.5852	8861856.748	8973639.319	851482.5389	973042.0939	1416353.963	1189679.844	2627509.105	1423427.672	1233346.909	1539507.077	2550143.274	1463487.936	1644108.009	1595281.657	1728712.984	2473393.157	275115.9283	102244.6068	216573.8288	245113.9262	253277.6775	1043848.77	995973.5546	897244.1058	941917.2551	1020918.514
(1S,4aR,5S)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	882434.5934	1159622.869	6692241.093	7009781.228	7950529.262	7509094.871	1767043.32	1776428.138	2210259.186	2182008.402	8053458.508	7747671.416	2412082.676	2283948.461	6408438.975	6935610.482	194056.1196	184650.7559	4917331.119	5050031.158	2287011.046	1551770.44	960829.853	719525.3191	2468782.539	2373500.198	5333679.24	4934068.494	16906495.09	15658322.16	1766328.365	1525323.621	541271.8249	358582.3642	3461946.12	3618588.594	526368.6728	482724.7932	890158.9245	1491717.727	35206.5938	36563.98395	43272.44356	33419.48018	34000.45745	1529603.313	1673160.991	2169804.769	1697374.521	1835276.196
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol	2979754.109	3246425.576	18426012.29	3670617.745	2106659.238	1637066.578	209332.3357	1449086.21	2277545.123	2321482.945	1164962.907	796055.4448	811647.0216	831514.8563	2868641.08	2551167.837	1792027.176	1980799.756	6164288.612	2753481.383	9290835.786	8624161.808	2184945.362	2065138.397	16028517.15	742703.9028	793799.4612	875932.519	6263094.352	3203714.316	1405796.826	7432897.14	2094815.058	2048623.648	3067080.894	3273141.363	5167664.237	5380098.1	5713792.502	5608250.445	30709.24854	1070075.301	476904.8234	741923.6706	176052.4875	482445.25	659088.4586	924348.2292	936451.5744	764518.7479
LN	15092457.33	14981424.98	7032923.626	7265564.859	9926042.852	6997593.44	6051637.823	8708796.262	7251600.362	6320050.433	13345393.11	12332857.73	8576971.938	10106301.55	11426927.23	10557981.34	6020254.38	8862478.379	7720317.016	7526514.244	9437493.034	11419782.34	17864483.39	17787925.71	11530647.98	13034171.37	12257081.15	8223107.114	1843569.869	2284172.695	3735606.233	2918705.063	2855471.941	2651415.165	2534634.457	2857879.931	5014041.253	8921738.369	8197378.108	5650768.736	363982.9204	48058.3328	525483.1557	114647.1248	207148.4062	16250934.47	14750710.06	12303903.42	10338409.99	14425332.47
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone	4846926.35	3313918.747	6393758.958	5530856.719	4627606.315	4160903.399	4915766.874	4391714.379	5522825.957	3719859.122	3273903.644	4751063.471	4363621.028	3655488.584	3912760.965	5827357.29	2365413.077	4679549.047	2658562.504	2915303.326	5302942.802	5039565.442	4937476.03	4668371.313	11542338.01	4806697.43	3086972.61	3270031.749	5038080.462	3973159.66	16519084.64	17065791.59	10445403.09	10588325.49	9222546.586	13854244.17	1374413.139	6639239.063	6085896.17	4624184.355	56047.62046	95481.44639	60979.65622	63216.10937	71754.17204	5216500.3	4088723.42	2229652.218	4502744.995	4282054.458
Indole-3-glyoxal	1187546.62	1281035.436	5490343.66	4966781.956	1986631.41	1630618.846	3001545.368	2868870.119	3802059.137	3489575.692	1774452.551	1702305.097	3510188.593	3629997.878	2543613.236	2346364.944	1862869.108	1737758.914	5538914.576	5582343.846	3517302.231	3308696.831	1288099.022	1181435.865	2377889.771	2669241.742	1679380.285	1401349.981	12077039.04	12994450.01	15275203.76	13463261.78	5288702.325	5465830.204	9389049.222	9562342.202	5849836.607	3589561.273	9724126.349	9109612.835	177550.3912	97634.14592	267640.7799	98381.25875	177126.2978	1933703.621	1866233.369	2020055.197	1943909.822	2101223.077
Ro 20-1724	4155392.83	3814456.004	2401135.049	2042893.561	1753027.301	1451523.698	5780140.752	5236099.069	4400288.727	3698129.425	5189897.65	4494949.386	3197717.05	2983676.829	2400103.414	2086337.826	1478507.55	1364806.798	7877115.954	6406006.45	5328070.254	4625411.174	4081214.595	3029582.662	5496988.095	4921642.163	1443552.302	1373145.753	3786914.695	2837554.255	14692037.57	13776753.11	5251999.863	4969359.508	11206854.67	9979124.483	8727177.241	7877921.604	17659053.85	14330543.53	45383.83981	46043.21012	56898.79303	42702.07158	44147.14337	6367391.205	6338902.722	6153297.295	5930811.037	6259463.073
arg-ser	3616438.601	3483360.408	7979039.864	8821276.024	6940682.599	5827106.598	2834189.313	2777550.723	4833989.285	2808732.581	5347927.193	5687885.569	3658997.71	4014815.909	6499123.884	4776690.627	3948647.35	4380578.427	1225761.857	1312055.07	5268361.913	5539691.463	752403.542	3633548.664	6520324.143	7916124.098	3672761.469	3625103.189	4999436.482	6266181.562	14519789.13	8092750.611	16999843.56	15459371.88	8776182.189	8936827.922	9178186.18	8836589.505	7109939.335	8125951.431	70034.99085	59474.38787	85711.59967	62607.01788	68705.59307	2950088.726	3010295.687	2956184.624	2929372.414	2853613.15
Purinol	4254925.671	4314135.7	6800144.055	8255282.355	3187162.936	2591537.441	4738297.861	5295586.858	6766905.431	3169640.892	5598677.4	3627265.911	4699592.529	4059503.153	5491908.995	5122118.282	3178497.021	4006978.196	3429001.347	2881275.761	7944421.898	5818437.074	5774105.981	3880743.02	7885262.568	6535232.931	3300783.905	2994300.397	6916893.699	5526234.445	15582934.8	14296773.88	8350593.253	7709203.422	16339550.31	15708509.29	11267122.23	10887625.97	12149849.81	11063669.32	33818.0776	39116.39177	41939.08748	33708.87686	35502.72753	2775639.98	2745918.495	2824629.23	2779825.49	2883960.499
Perazine	2709753.878	2945886.934	226497.3546	268824.5296	16526987.55	14657140.55	5493422.001	5822652.595	235462.2027	221114.3168	11730526.49	10274396.57	4808004.649	4347021.591	171138.2062	198553.7803	1297905.392	1339948.508	198909.1918	191062.2672	3989712.186	3271914.595	3830348.874	2979607.876	187736.3469	243899.7217	4419254.138	4545281.386	218804.9633	193017.4279	517296.8948	505056.6136	461869.4159	629087.8004	569799.1039	555525.7312	613676.02	501080.6581	734038.6167	671481.7856	1784211.802	1694093.121	1661483.503	1793078.145	1763945.842	621282.8194	678238.3686	772336.4322	515234.8416	667904.3501
3-(3-methylthio)propylmalic acid	8544091.606	7766371.069	6333406.484	7166718.466	9252390.77	8362757.483	4539167.719	4707877.446	14958990.3	10600961.17	6635351.44	6580336.368	3529603.317	3176863.906	2139930.745	1742406.227	2544874.055	3277063.009	9138959.999	7200560.811	2958402.633	4104571.735	8129371.179	7630333.108	11277205.2	10644013.63	6977701.522	6358227.825	7957021.894	5293302.04	9440353.982	1849700.906	6043626.874	5222652.753	744895.9554	596367.8122	2615407.265	2043579.945	9834701.419	6734077.683	387921.93	74771.03117	67423.92991	67726.978	472500.5562	3655948.802	3399180.932	3423445.363	4039004.486	4008874.726
lys-thr	896765.972	842929.7032	1292923.801	1084414.349	1108003.237	821934.0166	1160563.251	1254811.237	1978097.561	1824592.109	936896.3651	565942.9745	672820.717	678995.9067	705136.7601	748786.8815	881421.6538	756735.4229	1079881.308	1128073.907	1065742.207	951363.9779	1078294.304	750409.4469	2002531.444	1341921.874	2540463.117	2369428.097	1379795.697	1381090.202	7298682.8	7067773.399	5357144.468	5530110.712	5175649.569	6231748.504	7677072.444	6502341.612	8454667.746	18078062.46	50942.66158	281641.5176	60950.67755	49498.34294	48991.41584	913288.9746	983244.623	986896.2819	730676.9893	877717.112
allixin	11236030.71	4254040.135	4150076.13	3838126.438	2979443.935	2602337.546	5808629.131	5171081.964	5019449.09	6284143.454	4261170.323	3031968.054	6007920.196	5739000.483	1835900.903	1459729.639	15807061.41	15812949.28	6645999.386	4871754.725	7658905.442	5009548.785	2607796.398	1860219.775	8305735.792	7646641.219	1632137.636	1707174.037	1497924.88	1508453.039	1146601.515	1233416.016	3271230.352	2493488.847	5788282.432	6802747.131	3335056.299	2915258.811	8553781.346	6266132.473	929725.9642	62620.93819	953130.0345	928341.1665	894149.0273	1992240.319	1815571.035	1645818.74	1753091.511	2019210.266
(2E)-N-(4-Aminobutyl)-3-(2,4-dihydroxy-3-methoxyphenyl)acrylamide	4773133.828	4127660.328	5403074.005	4153395.486	3741817.159	3641608.868	4224763.661	4178727.561	2945584.194	2700761.782	7620602.95	7100823.854	5016801.845	4368736.329	6682410.004	6241277.161	6620761.764	6685803.082	4248152.647	3678409.615	4637485.697	3673698.591	3497103.36	3030568.007	4324776.356	3908031.499	2710707.227	3279996.54	6283526.928	5870613.378	531706.6916	563130.6096	16199455.94	14371544.08	616502.4114	512771.6677	519397.7259	560133.4229	552311.7543	605853.4741	26782.47032	26401.59506	32218.07004	26410.74793	26390.1789	3553513.282	3595517.036	3621359.295	3318580.275	3548483.563
Traumatic Acid	5353488.458	4600590.192	8948343.722	9772901.815	10423942.97	9073664.837	7016915.548	6893525.29	6105552.928	5342198.384	5484064.738	5230105.811	9902981.662	10323032.4	7365605.137	6923463.936	4988410.693	4793098.768	5497138.797	4814871.035	8279528.568	8163338.637	4711697.298	4717894.285	7963451.167	7168558.235	8795610.213	8164514.978	7861345.468	5696703.606	14287976.08	13326580.14	10830407.35	10973909.34	15627040.01	16488197.41	11028177.66	8838502.764	16783189.27	16973580.6	756693.8882	109861.7414	113149.4576	44894.63045	140634.0396	4027927.771	3909900.643	3658614.706	4091580.887	3899224.832
3-(Benzylsulfinyl)alanine	2816951.539	2883704.627	3138328.987	3490319.1	6183857.691	5604164.697	1958714.65	2165805.59	5112312.615	2566669.675	5550648.573	4083440.241	3438870.857	1493541.289	2086821.259	1516907.247	10497280.41	8048308.776	1007929.63	816061.8766	1237197.945	833194.185	831087.3885	847231.8137	3808401.796	3581359.819	4264683.246	3650043.549	5405276.844	3560674.519	259097.7558	1810726.788	16240724.45	17226484.59	672085.4435	633233.1228	511093.2157	831693.6181	496356.4055	382720.039	162301.6153	91321.52495	75901.22491	112659.6286	70010.51121	4621233.175	4392959.339	4774481.743	4246953.47	5177944.595
2-[3-(Hydroxymethyl)-2-oxiranyl]phenol	6589767.774	5685020.504	7797862.397	6110776.601	7740313.003	7641619.114	6758825.669	6024573.73	10569131.2	9447520.095	10661398.88	7998307.308	7463875.393	5959664.923	6318097.608	4419918.504	8812245.626	8118521.126	7879544.332	8958635.688	5947080.443	4965592.835	7079071.697	4764651.004	10712083.21	10008897.71	3947906.953	4348058.858	8596703.902	8429399.677	7748787.101	10243775.78	7988774.331	7931800.435	10142370.66	6595648.105	8888742.154	8317950.129	11228991.83	17489636.77	438789.6662	307225.2008	412666.2647	58774.15566	409983.1836	3327254.65	3188339.333	3176505.739	3430428.526	3430632.867
NP-007065	4802179.247	4503246.96	9859374.251	8628036.181	9015900.126	8281302.224	6628628.772	6814070.223	5632329.619	3895016.938	2394370.921	2392419.86	7751082.28	6876404.355	4388983.728	3549333.375	5642784.228	4765888.817	6271371.114	5659708.967	7093937.862	6452025.931	5106358.672	4771441.045	5543738.139	5553881.115	2494678.617	4080232.663	6771318.515	5108145.538	10727962.25	12074196.3	15854152.21	15565852.03	11421018.42	11092394.4	9824760.556	10123088.93	6982401.362	6739385.779	2614323.68	3310856.51	918497.6744	3132890.546	2741880.942	3896914.398	3999822.789	4413591.386	3917774.588	4200911.285
1722018	2941808.934	2541471.311	8834540.715	8788908.193	1390226.208	1197010.707	1459408.058	1683489.567	4919791.74	4101877.607	2173273.556	1986664.325	1756464.766	1713042.054	14441408.18	10550664.58	3135851.524	2660501.102	7088669.583	5784588.751	2021842.342	1795015.052	2010497.219	1770144.312	4360547.908	4835089.091	1142531.383	1018190.632	6381610.853	5538642.397	15183665.91	13759850.2	6541363.754	5536071.115	11843182.53	11681062.44	10110419.74	9386646.741	15869330.4	15504174.56	66135.4548	93823.62108	433052.8952	281483.1434	302338.9848	2521767.729	2510425.984	2106361.04	2345503.506	2133856.422
2-Acetyl-1-methylpyrrole	1953023.129	1995256.468	3611114.808	2728944.209	1228609.693	1043567.564	2472891.292	2099549.166	3408566.347	3226596.272	1195448.138	1277341.862	2777207.367	2162653.063	2534790.342	2918775.934	2650156.728	1883038.707	1743616.059	1102594.987	3022680.848	2690522.339	1902765.611	1095289.734	2729872.744	2559784.658	980530.2044	1349653.688	2603458.319	2184657.368	4714126.531	5552708.926	2669138.094	2073610.428	11644040.4	10487187.31	6669778.205	8446468.788	13445814.42	10700584.63	64557.21853	108697.2262	169736.1411	202671.1773	175509.8848	1628707.875	1970405.862	2531607.257	2279164.13	2052954.595
1-guanidino-1-deoxy-scyllo-inositol	5696428.959	6296161.388	7755063.414	7969133.803	6309749.978	6027286.01	6210918.807	6661315.199	6896858.284	7647411.84	5319279.277	7109152.564	331826.5628	6709549.496	8477351.327	9489808.514	4891351.626	4340713.024	6171354.133	6476297.066	7282529.984	6903797.549	7956475.255	7341757.887	8176281.427	7124577.247	6582173.495	6546268.367	9312473.257	10463216.25	745731.9965	891174.3252	724704.0025	13141852.27	968563.7177	854856.7373	871602.6712	15665073.41	1892812.158	1124920.477	34877.12553	35962.90602	37591.82382	34142.81361	42999.96913	8863111.504	8763705.464	8870977.042	8161166.728	9067108.667
Cepharadione A	61325.46767	104212.066	6073499.944	5135343.844	66128.02146	70344.69356	1006520.207	704235.7649	70385.71548	67878.83073	2251415.055	1728628.434	2713891.105	2109651.226	2698593.52	2144543.682	356899.1864	361962.0417	3605035.802	2652930.227	611850.9014	540997.5807	63555.87499	62586.34325	7951668.313	7223681.03	66519.53134	67864.31202	3760464.398	3207190.064	14900482.83	12587072.78	4955863.416	4380929.517	14681809.24	13440348.68	2398288.599	1953853.966	17430163	14866057.24	92014.73497	64897.30461	74368.45457	67332.85018	67353.574	988113.6902	1021010.414	1140256.102	963852.2195	1064265.206
Ethyl furfurylacetate	8462178.5	8939247.389	9347421.581	8904115.349	7464489.188	7957089.6	8393750.714	10405614.14	12476637.41	11805393.22	4820807.696	6759777.521	4785124.243	4517166.612	2232798.301	2820247.776	5368529.258	3649999.068	8197185.401	7047144.733	15399562.6	12518143.72	13610036.88	10865191.08	15313992.42	9423527.248	11001099.92	11089194	9890246.761	8959909.482	5243332.142	7437397.223	5413364.22	6837094.231	4499593.165	5363667.968	5505873.048	5543739.922	5381041.37	3809218.88	1989566.962	1847155.23	1519758.998	1693003.336	1654287.989	2412529.383	2582856.57	2711242.126	3014854.639	2360700.877
Methyl (3aR,5Z,9E,11aS)-10-methyl-3-methylene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-6-carboxylate	6698682.978	7161469.404	13148698.46	14780120.2	11404143.12	10579991.07	9756682.533	8625819.076	12008129.45	10982857.64	557057.5628	1162096.99	1187264.276	890788.2629	980552.3203	1014871.786	7276272.558	6503446.923	474414.0183	1367261.638	9676444.149	7996729.787	3737667.74	3232821.922	10628132.85	11971092.83	6528686.782	6308198.861	15561933.39	11370615.39	1396706.925	1394683.009	6857416.575	5977030.505	2345698.675	1004391.463	2709152.265	2392787.583	1944124.96	1579851.976	64846.25845	69382.80336	79294.20439	67786.86524	261213.9679	2667671.292	2822635.065	2451457.046	2066521.306	2324477.772
aceprometazine	928013.0215	751836.7566	4951195.439	4069168.508	1864872.182	1708978.67	1326343.53	1290329.925	1825912.625	1489011.033	1269947.479	1171558.21	2688919.058	2828509.535	1409038.023	1064846.251	811421.2181	853737.3695	1239839.746	1116524.085	3149155.327	2498422.855	845497.5091	545434.8672	3495187.29	3225524.074	1716306.772	1666027.881	4819026.842	4838767.842	14432473.49	11867143.58	5123544.304	5176027.637	16615923.28	17503775.97	3143930.116	2645633.038	3475499.356	3926226.962	38329.79067	31330.48786	51881.44744	31598.49449	36199.57185	1807520.238	1630158.347	1211479.155	1335991.817	1684757.29
DL-a-Aminocaprylic acid	2090497.647	1979716.337	2940843.897	2799846.026	2225353.193	1921913.648	1939108.22	1662299.357	3937782.804	3878210.32	1451472.6	1372157.751	1890782.467	1683534.756	2871206.39	2383304.256	1687514.584	1631029.594	3101498.843	2972120.609	2328201.422	1851187.155	2743965.362	2046636.259	4165619.301	3996400.184	1692030.509	1600212.337	3422538.883	2878002.692	10346290	9393746.881	4398692.732	4178122.561	9444273.236	8312517.6	10497045.99	8465599.69	16514779.73	14771659.8	32801.36461	44479.9025	54864.014	40291.9958	36321.28039	1429346.258	1454960.203	1612738.8	1518523.323	1546584.695
Cyclohexanone	4920460.213	4947972.793	4070374.511	3868313.73	3686882.908	3368764.551	5845176.52	5600051.188	5656822.085	5350795.349	6213349.92	5509732.973	5342931.353	5036014.796	2174196.689	1816766.259	5448997.104	5360745.6	3505675.036	3515508.404	5962414.087	5264510.318	3108242.492	2471794.724	10573658.95	10506462.13	3151300.735	3187778.461	2914958.159	2309193.098	8847126.058	8516453.427	2262229.437	2283112.462	9583456.58	10236849.41	9619277.426	3191731.612	13706524.63	15686143.66	186021.4725	176113.4553	653427.9059	712755.0954	697615.8564	2237444.001	2740324.654	2507479.524	2508366.63	1824147.849
Benzoyl-y-tropeine	4079732.734	3936502.083	3680114.229	3296302.862	2333642.683	1857654.383	3488046.434	2999487.906	2071897.165	1874574.367	2177587.749	2179635.136	2358848.204	2185464.159	1922126.245	1655430.855	2039007.414	1890950.691	6267252.493	5524505.67	4253390.408	3858313.732	2721578.287	2159415.056	3042089.706	2961480.112	15386033.53	15425634.51	1805556.089	1575654.651	3753651.54	3417899.854	2689891.037	2450536.447	3351131.352	3185687.481	3689423.144	3129742.43	4015749.273	3533456.574	95469.45502	91880.39184	92204.18127	142483.0023	75067.65372	612055.7534	626977.143	686798.5421	600209.8549	658280.4927
(Z)-1,3-Octadiene	2900010.596	2832106.403	6400148.341	7057862.97	13856864.55	14425142.46	9121270.117	10067673.93	2216201.308	2311501.44	9280573.273	8182311.975	15570164.74	13174990.58	10072292.22	11591453.87	2926406.145	3066295.555	2352618.243	2190720.647	6190291.325	5744423.463	2957475.405	2703114.134	2532693.205	2415886.911	2051231.728	2306953.016	4637095.756	4192927.151	4302236.021	4136025.677	9093246.877	8039090.958	14889194.99	13533405.94	4823788.265	4227518.779	7883533.02	7849822.77	710978.3789	499862.5651	623365.6796	653835.0675	635909.9075	1206161.593	1156546.999	1111852.797	1047692.677	1210118.595
Lathodoratin	9953704.152	8970053.801	15112205.25	14254664.54	7215351.441	6524886.893	10503407.52	9463102.609	11079951.38	10602221.28	6649202.232	5880058.087	6918158.368	6376540.572	10630241.89	9520907.516	7104024.156	6817219.069	6348070.347	6017228.204	10814344.1	9333052.603	9800189.046	9030790.984	13900863.97	14020717.24	7300036.603	6765769.857	14202868.27	11618126.36	12329839.78	11687410.76	13194724.39	12501627.09	15715418.04	14763334.36	12820755.87	11597216.67	8864149.176	8208214.419	43455.42388	30965.99878	38494.56291	45356.08951	41242.34708	4744597.971	4824953.862	5014210.6	4951668.72	4830335.99
Palmitoleic acid	9632992.209	8881266.852	11752712.95	8636087.553	11536187.58	8608430.355	8900617.212	7859341.608	9540610.952	8237475.385	3774838.329	4443268.987	4778953.741	5150729.534	4345048.5	3809088.755	3939052.979	4990383.641	3385815.622	3715385.796	13921208.33	13336078.87	14124787.47	10699363.06	9932479.156	10541215.43	15678451.13	14016997.07	9345313.236	9169302.615	3954851.914	3381076.436	3545274.234	3869372.077	4589934.095	4098522.832	4026226.475	4132250.742	4669377.995	3465414.118	5061379.301	5100906.234	6515770.572	4521375.277	4870655.551	9726588.405	9465859.527	9807644.458	10100345.24	10237080.81
3-Methylthiofentanyl	7363016.401	5399154.053	6500314.778	6822712.471	6565378.17	5323809.849	2421118.878	3633625.466	3458756.388	3571307.575	8993098.925	8599880.951	3103978.142	15273328.22	7422234.129	6293578.354	5421034.84	6410883.262	1614166.235	2448817.379	12138276.18	10156620.23	6091847.295	6457694.22	3809751.056	2847275.537	3428147.768	3399714.913	6336811.7	6639402.228	8962703.634	8568926.11	4001299.016	4125935.393	5770230.474	13925819	14309743.82	12170978.53	3914907.979	1196527.567	30229.37477	39715.71084	28039.08704	31634.17581	36926.5557	273214.138	2909834.498	2988123.198	1871977.26	1699933.591
Tetrahydrocortisone	962536.6429	972688.3923	2389374.105	2888315.278	2035865.465	1861420.728	969985.8952	933688.6399	2682695.022	2826068.471	1404195.669	1547092.2	732236.5543	684493.2226	2150928.437	1702705.761	409082.8026	375164.5856	6245482.577	5767623.947	1643639.381	1318820.102	788817.7574	671518.1361	1709800.63	1552208.892	1691051.953	1271656.105	6317010.104	5570157.193	4714536.524	5040832.741	1330502.962	775296.4713	17126962.5	8649116.302	227466.0381	565426.4415	551311.6234	883244.2191	54125.61836	50394.64939	41908.56579	32169.4535	53172.91524	1068639.958	1068899.527	1139522.795	1064984.398	1128503.523
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid	3457836.11	2522861.586	3311361.709	4756121.258	15735975.87	14740291.18	6145910.708	5788560.614	7932536.142	6974176.197	6529927.236	7985654.663	7816431.764	8950276.532	3339487.788	2977328.682	938882.3848	2396096.424	2213403.229	1635397.97	5635425.327	5505936.266	1732962.641	1639214.67	2189755.7	1521045.414	9051670.118	8806640.844	3974181.131	2195572.846	933884.1277	1235091.221	2959164.664	3491535.984	4413805.795	1799524.613	798854.3758	9520847.946	2224622.941	1926696.79	149544.4839	1209321.087	1811521.958	1271351.111	1462331.259	1884813.669	1881995.162	2707784.247	1665738.019	2576726.473
DL-Histidine	1510606.497	1528213.983	2430318.329	1960935.698	1709596.066	1707492.417	1866582.923	2042762.589	2405831.974	2190110.772	3619593.453	6156662.01	3974146.479	4541166.897	4137422.067	3637932.514	1877338.238	1600368.502	5309556.868	4731759.124	1520781.148	2140468.353	1843321.444	2025054.551	2310064.769	3260842.344	1617798.379	1481474.962	2015556.834	4878013.612	6005015.878	3661894.143	2964207.247	6543942.171	10553426.68	8887733.64	5722906.671	3800014.128	9916759.869	2680772.125	830805.3698	601562.3046	902711.3226	720664.6869	761949.0183	5111129.287	8387983.403	14413226	5941932.781	7412655.334
2444643WXK	2407922.623	2569899.274	2248890.642	2060418.948	3465317.016	2600442.845	5119700.163	2793482.66	5273241.108	5376913.733	2606950.713	2005887.721	2351950.882	1978536.325	1980844.908	1642188.606	3524662.672	2822332.175	5169284.018	4648380.143	2096495.279	2122972.646	3105659.533	2710077.643	3329399.02	2994587.429	2237971.185	2416034.448	2658220.684	1969921.941	10899410.37	9538764.606	15586019.45	14285420.36	11860545.2	10814245.8	11226818.02	9766371.823	12872740.07	11470556.01	496762.8501	668736.7711	636294.2892	689115.3346	538947.894	1513133.611	1595299.672	2147529.121	1759162.535	1942975.573
PLH	11115414.45	11153196.29	2508288.235	2176268.254	15226125.42	14338567.38	14139108.21	13916906.39	2907436.621	2487318.199	4103094.584	3993272.449	9675885.343	7413927.238	2318539.532	1506967.949	12464397.54	11104876.65	3344260.749	3275310.488	7875271.319	8108950.919	13728507.43	12074337.85	4782576.038	6391491.096	13507527.35	8534715.154	2259878.627	2271732.238	7525807.178	6705740.276	1645366.99	1986594.817	13484246.34	12013470.24	1475153.126	1251096.85	2585167.965	2085085.356	78937.84574	63953.75009	106480.3938	67842.04957	70145.44565	2330554.307	2101625.638	2078006.253	2778729.693	2437720.636
N-(2-Acetylphenyl)formamide	5698701.357	5396525.198	10214275.11	9188291.876	2997032.17	2850448.521	1897633.001	1593604.524	7084004.659	6367045.829	698804.4676	503052.3022	1877600.012	1656493.161	8158611.276	7050010.499	7100290.005	6212043.864	6074733.409	5587626.641	1300241.66	2127132.924	8275265.756	7050240.9	8672803.2	8549155.522	1513374.28	1622873.491	4292265.654	4388263.121	13219635.44	12791541.53	11680114.66	10168153.69	11950475.28	11437626.81	1568557.665	1375756.607	16279809.46	16039039.2	181271.7152	89745.46389	226152.0638	112459.0035	156049.251	3302040.228	3462059.7	3596340.339	3299297.51	3278216.134
4-Methylumbelliferyl-a-D-glucopyranoside	465154.6379	490589.4156	724252.9663	667281.979	619985.9022	796014.0669	5581799.156	4898477.855	3318530.183	3284548.855	1553425.05	1007670.595	1617000.513	1503422.207	478656.9532	382976.9805	1452792.475	1323736.08	1615561.892	1453649.493	14293501.65	11729842.29	505103.2813	464302.7218	5721220.006	4727785.254	1355518.69	1254117.954	661665.2711	638940.3448	793212.0732	614595.4381	624692.192	488536.5235	805551.8765	733832.4421	677532.0745	655338.0725	11794817.01	11800796.38	30404.23121	32223.52137	45676.91356	28559.53509	29846.55048	914933.5086	886856.3872	962030.2792	887229.4598	1011573.031
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one	1657855.097	1409207.296	4453967.727	3559897.66	855307.7162	2252544.007	1615682.383	1525333.856	1292686.584	1311468.294	1167586.245	1394126.569	1366968.222	1575950.974	2018839.375	1822141.824	1590362.052	1774570.812	1639573.931	1815793.574	2487482.232	2714767.264	1925487.162	1414759.312	2511779.722	2516969.214	560029.6827	835319.4018	4678715.011	3264876.582	6216313.321	5266779.191	3321795.261	2028778.646	14743909.56	16171896.11	1045037.525	2321898.325	1394229.079	1551622.117	401826.3838	588792.9524	451809.4467	427824.6836	543957.2464	718567.9497	797407.7177	854978.5771	803627.1467	692077.6192
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	8272392.867	9338142.03	11263708.44	6726431.109	11978110.9	10453751.72	5459955.851	6833864.393	8118272.798	8120691.752	9687829.134	10209179.91	5201207.839	6291180.76	7284252.371	6328647.633	10058242.17	9407166.637	9794135.023	11520004.35	6098201.963	6465151.718	11529835.28	10449415.16	8964583.678	10337764.96	7463437.997	7451194.105	9090931.964	8823948.184	13157973.05	12042872.61	14653165.17	14655456.78	2648615.575	3898222.827	14037988.1	15706728.17	9179555.853	11827321.84	151814.7397	214332.2907	228855.7232	171209.0746	151852.0657	6631706.966	6607246.162	6921961.848	8375925.769	6889331.091
Styrene	14395598.57	13439574.88	15092473.83	13807850.99	15080797.19	13260945.23	14139717.05	12566982.32	14082182.3	4675421.174	8098139.545	4439272.881	8550512.341	7663146.242	7375426.401	6435846.73	8516140.282	7602019.564	7625045.197	6626682.906	14386002.48	12308596.33	10828105.3	4009032.775	6119844.574	14170735.99	13178635.76	12764092.4	12546559.32	10547513.15	7681364.831	6754115.048	7920501.306	7370482.897	7423186.227	7157180.819	7087145.158	6775772.641	7086622.151	6209573.336	2273111.708	2183976.397	2311857.185	2310854.521	2362041.706	6199510.289	6182618.778	6557570.268	6453102.726	6573377.25
Benzylpenicillin	638945.2025	627601.3223	881660.7888	757700.8289	268417.9354	276326.2735	649206.5306	536027.1883	566036.9967	447874.802	725456.8559	785050.4834	667330.3849	476550.1083	786660.1152	685246.3774	1342547.393	1071519.68	445565.0945	354639.4324	1225030.153	869103.6142	788649.0232	724519.8205	1428446.327	309300.8235	392657.2926	405140.2786	1694859.721	1266975.029	15016744.61	14119586.6	4133632.473	4347794.416	12279401.74	11627685.75	3750281.28	3081873.077	9640899.615	8468186.026	221910.3679	216948.0079	212848.0689	229354.1139	240055.1759	1233670.983	1248257.776	1248038.064	1194768.964	1220498.862
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid	10698325.48	10401255.21	8008071.667	6567851.999	8008050.452	8014613.764	8040494.035	6394429.173	15454171.6	13710817.08	10597345.15	5311483.908	3846367.817	3632805.342	8574950.915	7823061.467	9440053.592	7949507.282	8826833.959	7032818.748	6835570.472	5956902.239	12959993.66	10310255.48	11724098.49	11645811.33	9084235.734	9456234.405	8046108.69	6695975.664	10558739.25	9749352.206	10121436.66	9695976.24	9441617.258	9711923.958	11695346.81	10883597.59	7425395.107	8446710.174	216377.1103	201818.8268	192064.2546	248944.3493	256595.3095	3657558.687	3726952.134	4360598.522	4429037.898	4181846.545
N-(3-Carboxypropanoyl)-5-hydroxynorvaline	4602088.149	3957267.634	6099548.949	6146853.803	4884710.311	14455136.79	5240915.212	5066571.122	6466350.233	5789087.256	4564370.245	4378805.016	5370972.495	5028631.989	5658444.506	4127620.801	4243997.583	4759857.514	6238541.992	5946739.189	5907824.599	4629233.305	4853569.995	3494092.543	5798739.975	5567366.338	3315159.056	3352287.85	6030097.623	4953405.025	14589721.73	13116297.76	11937111.3	12155922.68	11601196.86	9538825.355	13354703.5	13603413.99	13647633.55	15993716.93	67467.90022	49029.98584	39573.52903	30674.04477	32678.2639	3408779.181	3278950.644	3488454.5	3550758.238	3717082.639
2,2'-[1,2-Propanediylbis(oxy)]diethanol	11290800.23	10895491.86	12683067.5	11429154.38	11395127.39	10120879.06	14797884.64	13137689.72	12287232.16	10525200.56	11307373	9622095.098	10806600.24	9591577.994	10656195.72	9438151.454	10381522.97	10561112.81	10102005.46	9787456.476	11835586.51	9763262.781	10473957.08	9277635.567	9070080.422	9889291.775	13846007.29	14023401.64	15212723.13	11400699.02	6916747.355	6503136.017	10489222.84	9739576.483	12996264.38	13672636.51	11216240.11	8576281.852	8940832.182	10125703.36	720786.7996	1282288.478	592806.8388	674375.0935	941904.9831	1620637.315	1625351.263	1953221.52	2081032.185	1887048.661
NP-011220	11062796.04	10317691.9	8848023.348	7769021.038	8485053.412	8963945.439	5750788.768	5421005.945	7403140.967	6664338.938	10698479.47	9808179.291	7667600.383	7141543.478	6731982.683	5448963.401	9607869.051	9363741.662	7056697.777	7980138.935	6669087.393	5436984.142	9822842.51	8381185.752	8938586.115	8410120.628	6527841.378	6056945.773	10771866.13	9161213.013	14243286.38	12537675.77	9656171.66	9752285.161	13245717.07	15194122.14	15474122.32	15274580.49	13889653.99	12121521.65	60861.73973	32187.58587	65782.84288	54987.47616	57397.2918	4042034.497	3839411.802	4546883.103	4671389.932	4878642.705
lidamidine	6657307.495	5859247.055	7935711.692	7670354.316	11622154.93	10488231.96	7716370.029	6937220.732	8668792.327	7140318.564	13946080.16	12774615.69	8378686.037	6612476.27	5413015.717	4587870.059	7443693.258	6905100.402	7496353.415	7256589.323	8106079.753	7439464.239	7612879.065	6378514.365	10819787.15	10802928.12	9425902.48	9772682.788	8343112.347	6378398.825	8950778.203	8027700.275	12407833.76	12348788.73	14628183.74	14739150.63	12409527.51	12239506.59	10941870.39	12773066.9	62966.83059	80861.42173	129037.9426	88418.98652	66728.02348	4661342.825	3993338.766	4935268.703	4695119.483	6296516.754
NP-021844	4597392.225	12805205.09	1454138.916	1082037.821	8651109.628	7876140.416	5925415.43	5083916.234	10191300.43	9616776.234	7736642.036	5935222.514	740155.5264	765294.0185	7252728.863	8637832.437	9454901.226	6981376.105	11056963.92	9313321.374	143052.8377	2404039.495	3240096.213	4826299.803	2312147.829	1749482.823	4374418.565	4215770.294	1834330.477	609666.5302	10070604.76	9360965.834	2864767.196	2888690.687	3396726.658	4467359.206	4804072.238	4079103.898	9205570.742	7931045.258	945750.9883	765302.3102	893244.0652	822429.2306	76565.24551	2204114.548	2122637.187	1783244.555	2277972.096	1976738.272
NP-008952	2738256.214	2626681.951	4940603.829	5349184.243	5592527.761	4188954.874	2214948.219	1985426.536	2801874.669	2056489.277	3486221.828	2904711.881	2668343.916	2789445.153	3102124.082	3562659.264	3010065.039	3000255.53	1846671.195	1698935.942	2581314.468	2199577.375	2669876.169	2006983.671	4983016.592	4264428.298	1325421.541	1689916.561	5058369.737	3425475.913	15734449.16	14325115.4	8387275.746	4568790.28	10300962.7	9501568.371	5594307.675	4753252.86	5021408.67	5579543.799	417338.0254	609978.1416	391730.6922	525435.6738	447915.1349	2629804.723	2749504.226	2148114.265	2057075.523	1588160.438
4-(2-Hydroxy-2-propanyl)-1-cyclohexene-1-carboxylic acid	6737605.235	7658970.712	6357403.936	14272135.96	2767944.794	2031384.748	13579164.79	3988430.36	3533624.811	3176311.667	2436636.936	2181516.251	2409184.534	1814036.473	2444637.202	2270807.369	3123502.833	3191338.284	3901501.074	3655610.523	6584694.68	6384289.669	5931512.393	9356820.385	3874031.289	3229141.794	9680642.73	5975845.077	13584930.8	8078353.698	6731852.782	5972063.868	3068200.806	3216557.328	7902899.509	7279596	6037289.08	5468192.583	7597134.435	7974626.71	38328.57527	46119.58422	585020.3714	486379.584	513789.5466	1438009.276	1482380.252	1541834.005	1394066.143	1455854.601
N-(3-acetamidopropyl)pyrrolidin-2-one	1086269.411	1272408.872	4541825.825	5062377.39	1875692.628	1539706.843	2406310.328	2882234.622	4006178.408	2922896.789	1760001.973	1368828.325	2729472.985	2680370.084	4182907.981	3371563.276	951800.6004	1471393.969	2478120.881	1538185.453	3076006.619	2756033.447	1421213.373	764639.6981	2533988.507	2397927.127	1820910.275	1503014.614	343461.6502	3358895.488	11722860.97	12615072.62	3971240.433	3671790.487	14100005.05	12744894	4016465.122	3635769.714	7186231.5	7618162.232	333081.9378	280701.8929	758949.7291	231671.8419	347898.594	1295474.872	2098609.008	1278193.875	901265.4703	1412791.498
(+/-)8-HEPE	1500699.968	1406539.856	595117.2711	579710.9577	6231822.175	5232256.095	1357346.502	1163134.386	737225.9606	434915.0305	2363175.811	1471558.686	1813489.929	1040690.638	163519.8261	150457.4058	14287097.07	9944298.115	239550.0262	382400.2595	1712488.625	1440203.42	1170529.848	710968.1288	2229761.702	2759506.711	1422903.403	1272871.872	200894.4691	105642.2716	717021.1883	97650.39712	110392.3725	102498.7598	520029.9347	611244.5884	111530.4805	247683.7376	586056.7643	343045.7054	65995.0283	68309.41592	92076.86271	69669.90668	77254.62677	955692.7326	797616.0899	684700.4346	744289.4204	1023786.375
AE1300200	110653.5461	123434.1267	134031.5603	145839.2559	218387.7425	227309.9028	264975.0403	252010.3968	455874.0983	604535.9528	289005.0265	210829.1969	200998.7999	204999.7134	106617.7375	114872.5484	276791.1212	241325.3069	796255.9315	634965.0144	174867.0159	169309.3578	269383.3706	114881.3359	330787.1226	353166.7118	209412.8324	256549.6794	1474283.886	1274621.774	10632233.02	8985528.602	4099967.502	3721088.558	865022.1946	686592.4881	4012133.901	4601593.512	1189997.278	712086.5351	26089.39467	13490.10015	50960.79881	15293.14077	19094.46611	161520.9321	412152.1499	193664.7795	292890.9577	292890.9577
DG8734020	463086.8002	1044205.635	3800267.773	3930944.528	1199388.925	1167831.857	2376094.111	1994783.033	2439728.287	2286331.789	387773.1586	1575936.301	2606467.344	911081.6586	2420234.405	1937154.102	1444089.802	1413985.049	2104143.603	1878522.222	3140474.607	1119772.761	1083116.333	351159.3604	3618168.929	3425849.754	1348066.716	1086213.917	5731788.691	4782067.617	11749652.87	11218196.34	14175828.17	11902234.56	13303865.67	11310050.42	3050625.824	2920849.042	4393370.207	3989169.432	686810.9625	63769.87616	703914.3252	623869.4152	618926.2057	711312.4722	1714621.49	783544.7024	1723855.959	1925311.098
(+)-Saxitoxin	6261801.239	5137182.586	6136792.047	6226335.326	7523075.198	6550685.948	8383043.59	7380813.576	11518067.18	8559713.457	9702192.677	7547602.748	9849854.656	8708397.982	6364051.276	5463625.534	5154286.996	6295475.519	8099858.565	5961684.111	8087217.713	7510733.777	4937339.44	4216638.056	8255145.438	8367600.55	6343013.454	5756012.271	4519471.081	4695146.07	11298498.39	7800652.647	13945122.03	11245246.34	12209181.11	7295941.299	15724722.1	14759373.88	12105088.2	11981659.41	59254.70908	53376.03231	70106.46821	51887.69295	54718.84084	4301691.764	4210618.693	4797538.997	4899842.622	4856165.713
(-)-(alpha)-Kainic Acid	1108105.937	891209.414	1860691.187	1877449.115	1169668.184	1161718.432	1657931.325	1571465.629	3226048.107	2881616.983	1107212.454	1142535.449	1170726.88	895603.7587	1422569.647	1294208.818	1106729.087	1047799.129	1166734.41	1052104.397	2014073.991	1952487.552	1522358.872	1380038.545	3087367.93	3357184.663	1344490.241	1557937.12	2018308.961	1783877.156	7754283.276	7343637.907	6748921.87	5522899.444	13980226.7	14615548.75	12010704.49	11282937.94	15348304.68	13092787.87	55284.82137	39380.27772	95243.14195	56911.29167	51515.20594	1204111.564	1230334.954	1326741.367	1337566.719	1262467.656
Syringaldehyde	598339.9056	517512.3526	1063942.613	426434.8943	209793.9576	379378.9645	739861.5406	686049.8486	173583.1409	207355.6814	465463.1953	491518.5827	152832.1377	390765.2121	445715.725	404665.0742	308916.0954	353467.8538	344791.4635	352817.1285	258828.7187	219187.8862	617204.7811	576893.4729	943792.6843	1332313.774	203694.7789	264486.0428	1763340.22	1566164.016	13841635.09	12081803.26	3111385.807	2911539.935	2329985.737	2608366.065	3197909.368	2705014.762	1593398.11	927589.4127	177671.8166	141464.4156	241886.3698	162679.2423	81721.84759	380808.2796	379925.2151	307461.6879	396698.2413	317656.5207
coniferyl aldehyde	3416009.086	3457835.802	3060603.262	3631076.947	2350362.675	2067904.241	2463727.305	2722691.89	4203044.945	3500952.411	2498077.603	2209651.846	2343601.819	2763649.12	2714661.834	2558362.497	2871933.136	3605742.721	2654101.99	2257934.328	2172046.286	2212603.861	2277988.872	1868058.328	4602537.154	4445649.978	2025639.27	1954309.729	3322292.16	2927801.614	13519368.03	14310485.39	9336079.634	8467341.869	10394813.11	11933360.24	7539022.273	7027401.595	11905440.49	10495440.77	263683.4766	269348.2527	114074.4272	311924.3084	236936.7001	1930966.483	1973300.112	2286748.372	1978512.33	2188786.317
PYRIDOXAMINE	2792825.717	2596648.455	2290758.271	2047232.603	1235275.902	1155761.214	3160645.58	3058013.731	6375544.378	6407183.146	914305.3716	907254.6193	2640349.715	2329975.354	2532360.743	1986040.823	1580216.799	1289786.231	4807303.36	5645838.131	2790683.126	2577833.266	3110575.842	2450235.053	4132459.735	5593400.784	962663.5197	977989.8141	2578315.202	1934298.365	3909323.114	3632335.9	2601205.476	2297930.326	8989639.034	7964466.946	4035499.38	4028131.277	14552191.2	13813561.25	203117.532	141596.0569	260749.715	200403.9471	165678.3054	1241950.62	1259299.796	1400998.709	1473877.72	1363713.784
EUROPINE	1663613.037	1599707.562	5335704.818	5831272.268	1469621.532	774537.5402	2575391.57	2283464.368	3770111.456	3144283.223	2870951.999	2529362.219	1741724.978	1637044.126	6911786.406	5952727.516	1845034.69	1870550.855	1529086.72	950615.9057	2146510.623	2223531.032	1538017.371	1251058.822	2915408.011	2640980.92	974645.8829	1107018.581	5980377.099	5257907.917	13702311.81	11454275.89	1618740.533	1538491.445	10821681.04	9616528.36	3702524.038	7152924.647	8292896.554	8014679.333	64341.09905	35964.91069	42835.90606	28739.61131	53495.54715	1643693.973	1721682.543	1897638.447	1727582.38	1711855.492
asn-arg	2142588.701	1516291.009	4139173.659	3743326.883	2224130.657	1692908.859	2058897.806	2042897.154	3056870.781	2846697.064	3384167.756	2839128.693	1813651.037	1633876.109	3557376.758	2725999.365	3468995.102	2990325.829	1749467.894	1663871.065	1790368.739	1268449.357	2646635.96	1969628.878	2934750.648	2730504.273	597968.3516	577517.1219	4033356.866	2715923.26	8174240.711	8033265.38	2019675.249	2065070.008	3654025.573	3235482.983	15352710.82	13468540.46	7004089.736	6894680.014	33286.87586	29846.60292	72802.44158	29968.17791	32366.8442	1102576.817	999148.2727	855408.5288	981788.7869	1075854.156
ophthalmic acid	4230844.131	4011245.084	8837232.688	3496956.344	6898966.954	3670286.845	5137830.815	4546331.813	4066992.623	4096555.429	2577413.908	766827.1236	2538964.673	4527072.881	4385965.099	3773603.72	4202715.736	4064610.964	3122611.115	3255531.371	4125463.361	4261688.314	754698.9257	1975519.333	3978101.607	4592926.536	4347143.71	2143123.091	4025520.112	4551183.427	13915551.83	8774255.253	12467966.02	10772435.25	6222116.932	7429709.923	8581057.278	9569729.631	13934887.86	7783641.489	191546.1077	217224.6337	205631.4814	200881.2293	192696.3355	3084746.932	2937681.183	3214045.972	3222910.698	3531179.157
(9E)-9-Undecenal	6625247.975	5612328.589	8037505.765	7553464.329	7307363.058	6733670.5	6653813.991	6652980.519	11196482.74	9981455.98	2144500.418	1942369.312	3260162.387	3074652.888	3267205.033	2633162.051	1791530.639	1794341.017	4192092.531	3894935.038	14587681.21	11964577.2	10557550.18	8726824.445	6106687.61	5328602.043	7225581.675	7431450.706	10069891.6	8193411.595	2206801.085	2475084.987	3428811.843	3296021.253	6346853.692	5000056.62	1543754.869	1456039.735	3854033.77	2982745.894	1060667.612	982882.5105	994470.2084	1105862.813	1009274.895	1890876.555	1965587.048	2183675.557	2013419.956	2038775.472
ostruthin	4171572.695	3674126.971	1951242.148	1871133.08	5661788.628	4926755.233	4993207.671	4427572.151	2459201.358	2186622.092	7469801.795	6478533.718	6827730.206	6121234.438	223407.8591	182203.9055	14055513.16	12330608.8	1868926.507	1661634.716	3731933.165	2967886.516	1457209.613	1212830.616	8898508.455	8554366.141	801366.9152	721378.7025	263406.8267	233215.9615	832330.3401	956162.551	235039.4085	57968.84518	874128.849	806428.0223	75066.65255	103016.9407	1513236.84	1383636.104	45946.06189	56693.03293	56954.3295	52780.20442	50140.4269	1255955.532	1213322.409	1306364.101	1314020.916	1367024.489
Abacavir	868811.136	1105203.053	633979.5985	666312.4268	9915503.01	8931242.586	1829989.526	1356700.152	979596.8245	619857.3573	14128306.06	12065023	1584603.522	1774816.224	391348.0006	500597.3247	2362075.859	2579845.337	850489.6681	698704.3599	1407311.881	1063064.247	283448.0989	218696.2974	1720120.744	1844902.88	1883811.267	1937928.047	194902.4787	184518.7594	620336.9238	644496.601	592399.7649	552483.6962	1143792.246	3695879.153	512367.8702	714583.8097	2694905.005	2021663.324	31422.51348	35645.2513	33835.27743	29570.26107	29346.32569	525787.1128	498940.4478	555211.9505	527167.4038	607479.0497
(E)-2-Butenyl-4-methyl-threonine	3360146.674	2905010.657	3713436.39	4231865.025	4396471.456	3805648.261	3876422.883	3387122.193	6307560.704	4464591.855	2479201.283	2023037.191	3438102.589	3083982.751	4702954.641	3451903.981	2914945.922	2822320.149	5528689.466	4668945.772	4137308.645	4291458.639	3926429.272	3747155.353	4932809.098	4746318.984	3218999.007	3091913.415	3608599.573	3017908.726	10877536.26	8990984.878	9590240.98	10073540.19	10493424.82	11918660.92	9961533.347	12005637.47	12525173.55	13894489.97	96195.67001	110724.1165	106085.3388	236140.1905	177644.8535	2205054.792	2421382.082	2739371.91	2345992.003	2314441.053
N-Acetyl-L-cysteine	2012932.001	1867498.473	5377764.862	5055832.316	1903532.938	1591433.127	1473526.776	1527907.041	5740812.51	4982944.519	1147683.384	1209937.766	1959348.365	1700645.483	3289087.09	2870135.533	1510746.481	1253057.558	3333983.823	2897680.687	2161180.907	1702095.785	2183178.343	1948518.999	6960507.089	6260340.456	1807457.954	1845784.549	5642270.59	4699948.497	14269039.85	13072639.24	9258635.422	8457649.482	11055108.82	10944589.3	6980163.449	6552298.289	12967813.99	11838532.29	53267.26981	71709.27116	57336.05164	62894.4138	59188.96357	1880235.238	1931899.494	1919183.472	1924066.706	1815535.527
Ga	105145.1048	100315.2714	164627.0489	149984.2461	122403.8382	196518.5979	171846.5304	158014.887	4398508.288	3516717.654	568998.8865	536813.1319	486335.3512	459877.3066	696390.206	585392.7746	578887.9143	444289.404	834917.6349	792207.7581	148560.2733	217376.4218	119264.8344	1180114.289	139856.2112	138318.7044	385028.4405	309182.3269	1079022.656	130259.9511	13461472.82	11012755.39	14877204.35	13581632.65	5609478.988	6049945.03	13581354.23	12233028.96	11995574.15	11184256.84	114554.8667	79377.39456	189504.5309	79203.62105	108706.98	572527.4741	584340.2413	642427.8845	586337.4485	608879.4438
D-Erythro-sphingosine 1-phosphate	108316.9855	141866.6764	105910.7009	111994.6359	140739.8571	114158.1694	111076.362	112489.6612	207163.0818	174465.7271	110460.2844	111530.6507	100228.9378	100879.2552	106886.195	108216.1139	142811.4533	95147.63483	118375.6847	142818.2507	103599.4559	190662.0005	102405.5303	180750.0017	104616.942	99552.69549	149700.2561	105798.1112	129357.8156	160989.7302	250331.4422	107493.0338	104553.2125	104653.8587	258509.3439	264724.1406	123698.0287	269616.9091	144272.2769	151199.4252	90610.17611	160691.424	107149.9552	242379.8768	90989.60932	12436610.64	11758790.88	10786194.66	11017595.09	12363812.53
5-{[1-(3-Hydroxypropoxy)-2-methyl-2-propanyl]amino}-3,4-dihydro-1(2H)-naphthalenone	5925607.144	5760621.899	4125711.952	3771924.638	10306284.35	9007047.216	9522677.387	8676617.246	5181459.519	4619231.52	6038716.071	5465146.297	7062068.144	6454180.976	4854566.169	4439261.895	9161431.903	8758460.479	3936761.148	3644963.27	12867089.54	10007783.82	6033073.559	5350695.943	4659078.41	4467338.299	8060387.742	7592683.88	3626884.648	2693695.071	954745.5998	1025640.761	152527.6731	157243.0642	225011.4586	219185.4803	871818.0402	642782.9094	261848.056	222504.579	2601884.002	2249379.948	2321364.112	2856673.988	2323137.867	4838694.756	4739428.728	4324819.819	4847894.2	4558999.95
(2Z)-3-Phenyl-2-propen-1-yl propionate	9207374.758	8234606.401	9281718.694	8547775.655	7671713.643	6361177.299	7869652.756	6627793.896	6960180.318	6023948.96	4158258.904	3595568.93	4176291.417	3587642.899	3472161.045	3016051.303	3480113.905	3417271.223	3317078.102	3071993.846	9131167.416	7394471.489	8565752.121	7362398.322	9525838.765	8816712.12	14161600.14	12013423.65	8169695.658	6373718.568	7441452.687	6400252.884	3380728.488	3312552.443	3059696.592	2774487.421	2857358.524	2713109.194	2445681.887	2032668.134	5659422.56	4734606.518	3636234.071	4735095.383	4620165.265	6811781.052	6323201.491	5745294.974	5791026.029	6745313.046
2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose	7974473.077	13009188.43	6946512.392	7271843.383	10747792.75	10483459.72	5900028.614	7027846.324	7374889.187	4454428.566	8810999.199	9339833.794	8423925.742	8564909.822	9234285.539	9741432.95	3835183.871	7292817.014	8847385.576	5899043.712	9691933.671	11185074	13426996.69	13364866.78	10837632.65	12112918.49	10613234	8996186.106	3180293.79	3261954.034	2688331.594	3728455.723	3371539.502	4042598.576	4206857.866	11447650.31	3410935.834	5381437.715	10399031.62	10666656.33	67476.40826	58774.96722	76440.87519	58871.66683	64208.87854	8627699.038	8406053.447	9586206.412	7699667.401	9998892.489
2-(2-Hydroxy-2-propanyl)-4-methoxy-7-methyl-2,3,6,7-tetrahydro-9H-furo[3,2-h]isochromen-9-one	1536966.386	1629072.047	1533678.474	1428347.448	8844321.397	9269119.939	6042993.359	5767295.796	1370134.011	947139.0731	14252906.15	13983048.49	8561135.909	2643122.998	1398557.627	1206213.037	7904306.335	7087130.107	2359836.087	2210371.595	1897066.902	1618280.833	204766.4634	248516.5422	10127362.94	7219385.642	699595.5082	750921.7388	821647.6396	506617.8889	13840770.38	12690414.92	13815475.62	12906371.23	2422972.56	2160153.824	2096267.589	2068315.231	2629026.647	2511440.111	296195.9557	288437.1052	48458.1527	302479.3481	267910.0098	1027806.265	977935.1105	1148423.303	1126593.199	1252854.201
Guaifenesin Metabolite	5640728.521	5086540.235	3938286.418	5820601.529	4901403.363	4711654.699	7390262.635	8049213.933	6688106.926	6425711.569	7151129.94	6303105.243	7126580.901	7160591.635	2186689.313	2161276.412	11047282.99	9043423.693	5367103.76	5784814.843	6665830.127	5022148.203	3190898.533	2798795.605	11764027.4	12926305.51	3045143.591	2490493.262	6555630.044	3264624.796	2960029.262	4231019.71	4774714.997	5027406.519	1370171.078	1706954.795	990833.0396	699575.4041	3274474.673	2663453.215	410621.9938	349513.5814	45257.66044	415986.0761	341705.0238	2195907.665	2091487.352	2216907.117	2248993.758	2390044.735
Acetylhistamine	7612527.111	6379815.101	9714415.545	3810837.166	9953673.044	28742313.25	2810006.98	2650429.663	49181809.25	1848716206	6896028.097	4325604.551	6874501.322	9470849.788	11857075.82	11433810.39	14014335.55	3456000.607	25628052.43	65221701.75	5502290.198	8689810.549	8306422.471	2784108.122	9900153.378	4207404.426	13827155.91	11996433.03	11784805.88	12833302.14	8854177.282	6063055.158	40714319.1	17634999.92	33351085.88	31836933.91	68097171.21	101185458.8	292553668.7	282793959.3	20951708.85	7421443.973	18225250.96	2531161.264	12814624.05	3758653.501	38584644.15	3758653.501	11573071.44	13488631.96
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate	3907744.13	3827806.908	4052262.392	2099696.066	7724739.616	7082594.405	1648340.89	1557444.142	3522829.35	3923462.227	14810901.07	14893390.68	4184854.989	4010522.257	2542680.207	2491166.524	5186856.045	4371655.914	4373417.37	4167120.006	735946.6616	632050.5998	1847979.673	1443712.18	3273975.103	3360749.386	1176012.405	1306308.885	1937228.046	1629861.062	907112.1264	843874.2965	734656.9306	726778.4018	1059410.257	879667.524	928415.5065	719513.9974	1401432.239	1289293.87	55904.63355	77387.54061	67758.93176	39805.24483	40738.89869	363511.7983	387849.3145	457542.3328	451156.1055	419652.2791
1,2-Benzoquinone	4384998.884	4475695.772	6133789.104	6694982.418	5470547.843	4263654.989	3952017.157	3571723.761	7730289.956	7588431.546	4776924.885	4790843.299	3453034.839	3449556.406	6125084.444	6952411.684	4610612.128	5735784.994	6877632.676	5873459.855	3439532.357	2904440.219	4049836.952	3356014.362	5501696.085	6516004.145	6430309.498	6377572.236	7600317.378	7056196.546	13677710.73	10750742.14	7579319.136	6528795.862	12289314.68	11077772.12	8530014.79	8182806.067	8702483.378	7489884.509	1935092.808	1414868.836	471928.0198	361802.9402	2083524.457	3251542.096	3289768.6	3750995.258	4044503.14	3598532.854
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one	669922.2928	600430.7706	1744696.162	1613569.133	899335.2334	745070.6732	541862.5782	506117.8505	1278658.872	1174721.54	4808577.571	4292129.461	13167991.52	12163945.49	152230.1291	52198.83615	1745338.815	1659102.403	1128084.256	1023153.271	1057562.325	872646.8445	368282.8457	285621.2633	1341052.352	1304744.227	741555.8893	690304.6688	471294.5673	310839.7527	1865744.458	1277729.835	844542.5877	760340.9033	1744531.67	1614595.204	546289.0856	335992.3529	1309633.978	1193652.876	50085.95473	52564.87727	55061.66605	49305.19072	49901.95632	512905.3095	533888.4125	650954.0176	534782.6406	593332.6573
indoline-2-carboxylic acid	2010270.345	1874788.591	1483623.086	1441132.624	1283965.518	1090052.683	1162049.25	1039630.358	2865653.098	2449478.902	255897.6711	200123.665	567890.8413	560838.0332	4730536.515	4680992.989	2897371.343	2587533.521	1939721.714	1972473.779	532825.1659	418216.5288	3596352.869	2426363.984	1553343.199	1764398.54	948040.0182	839543.0756	1381061.489	1180764.026	10123875.5	9704412.804	6320379.566	5202198.198	3097865.788	3858885.359	1145712.999	905654.6541	14369948.58	13628413.31	60215.33492	26574.43233	82179.328	152332.4303	58441.05412	1277780.644	1326524.766	1467182.155	1412529.358	1361037.567
octadiene	7717912.268	7149333.233	7400320.624	6897563.765	9386850.507	8185584.885	5864036.085	5330708.734	5080417.785	4575503.043	6904937.068	6064424.137	5473826.524	4566401.96	4368132.078	4153609.185	5405852.858	5230346.325	4526889.151	5065516.862	6497198.355	6012166.285	5556335.955	4831880.255	6588494.97	6739008.373	13650696.43	13890661.74	5622717.807	5082262.317	4071384.165	3494901.548	4829259.213	4556807.411	3099883.305	3898705.051	3899683.794	4371652.605	3124204.659	3142270.73	5955074.957	5974675.505	5703944.868	6266497.107	6114501.577	8238487.259	8338538.585	9216963.579	9114239.595	9020227.975
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid	6556345.795	7176688.319	3263745.498	4922003.387	8140519.941	8429522.942	8113318.877	7428365.258	6384580.368	6440062.493	10750435.31	7136188.942	4759187.955	3566335.38	2526295.113	2947858.384	7786524.407	7424791.24	5513692.151	7674091.983	2402606.154	2371316.56	1685837.333	1705644.296	8463862.782	11173470.67	6754537.093	6216110.484	9782680.206	8434302.288	13693235.82	8280447.073	4601609.908	3816760.532	6659350.82	3407249.996	3346982.446	4212131.426	6185108.716	7629088.092	631299.4076	1575541.262	586254.3321	570656.7022	1570755.919	4001684.766	3689674.565	3067623.909	3161383.173	3745002.506
Bumadizone	1034845.931	1095968.728	5343678.357	4405698.295	783328.1475	593207.6721	1153305.658	1282243.945	1385310.073	947115.3881	2799205.05	1579853.958	1479458.636	977645.4971	2394035.273	2391182.795	1713411.49	1424789.723	1091088.239	849973.3781	2529306.201	1820507.692	1395147.417	503465.1091	2202731.252	2225726.957	678664.408	1026921.301	4399283.474	3509252.814	14287590.88	14178153.5	2225781.743	2360750.905	4963455.504	4025150.071	8802392.237	5091553.455	7158370.749	7735381.506	48749.1075	60170.43294	52831.95893	53950.69158	52972.95842	1230794.865	1247087.443	1314967.148	1260586.408	1291255.496
Indole-3-acetic-acid-O-glucuronide	698456.2251	904871.3749	1094781.541	1022908.494	3121767.005	3068510.1	2325196.308	1914713.372	1621548.375	1419360.421	6089859.446	5521698.359	3044545.741	2826473.035	906952.7595	977011.9098	1779303.131	1704399.966	1858793.33	2132507.153	2587393.044	2198790.088	568713.2428	424248.3458	1189819.196	1336711.28	1481837.599	1341602.146	2415060.057	2470948.757	5487923.567	6046689.237	8400010.115	7727285.335	6259966.758	8291658.198	13843551.75	13932692.7	5316658.019	4335804.179	82598.52783	73557.97666	67526.48771	59228.43405	81649.297	1630536.31	1554951.127	1501714.412	1592094.212	1653022.623
3-O-methylgallic acid	8395554.433	8197918.133	8253541.818	8848918.565	7565737.891	6656042.494	6700117.576	6361782.049	11422554.23	11640127.21	6710079.157	6313551.567	3864548.018	3907252.951	13736724.16	12487063.38	8348414.159	8060801.456	5298659.97	5154971.514	4541265.898	3779010.568	8734554.112	7512235.116	7540737.008	7646019.869	7471956.145	7257757.441	9274874.239	7785136.893	6577855.621	6548152.398	5783604.116	5733762.457	2707913.701	3496033.774	11225181.71	12881371.37	5946571.324	5736692.748	343455.4475	284038.9592	492625.1831	279048.057	316507.3339	4408918.087	4297611.781	4169272.103	4104247.493	4402644.47
dihomomethionine	3212551.544	2814753.4	6525454.133	6691280.599	3964795.047	3368998.544	4941432.186	3919927.669	7409045.047	5024840.085	3398784.431	3354468.633	4377669.689	3779274.747	5789943.615	5284456.47	3552399.93	3344102.394	5379683.565	4659344.574	5278539.291	4187640.252	2735715.726	2598302.862	5646364.114	5980067.496	2629916.65	2874720.711	7766473.071	5664612.956	13363905.65	13036029.16	5222446.409	4629680.494	7738299.249	7887203.86	435365.0886	929387.6323	6236146.599	8819287.081	29894.49556	39269.44739	103014.5675	47139.81883	33610.29579	2075041.594	1863936.907	2099074.68	1985298.927	2489053.594
2-(Acetylamino)-4-phenylbutanoic acid	876166.551	804651.6256	1871354.542	1545635.169	1113784.37	1251742.512	1049065.104	1008563.397	2255901.08	2101114.421	884483.754	875424.4586	1692787.424	1646041.061	1035005.787	653891.204	824025.4541	816355.8783	650439.7649	639733.7124	2208873.218	1844946.907	1739045.716	1311213.754	3474161.201	3866684.182	785640.151	883176.4984	3293727.797	2525646.807	10641752.55	10231702.11	4003633.341	3330130.37	14762112.33	15004810.04	14647286.99	13411440.32	6846773.499	5740596.792	33525.11959	36623.86076	43512.09815	33566.72711	32024.90262	1186560.965	1214156.984	1453052.107	1544398.085	1323427.374
Cuprizon	3430104.261	3268859.88	2150079.285	2131158.008	4989954.932	4891248.757	4177380.619	3330838.326	5291937.053	5247868.917	6137089.711	6262038.309	1765856.763	1733657.179	3479211.361	3142659.855	9360292.644	8620260.737	7103590.295	6306306.244	2038811.881	1992096.918	3822544.928	3305873.235	2470903.994	3157260.487	4248043.713	4202213.159	2193646.066	1820024.601	11518863.76	10642612.01	11378220.51	10440799.31	7011119.106	6030479.35	14295605.89	14343423.04	11408537.38	11561657.77	82528.62357	86212.73367	103527.8522	88598.05863	94363.47376	2445615.003	2552814	2830762.018	2761533.264	2586430.454
11-Aminoundecanoic acid	710435.173	622969.6839	715833.6837	691423.2265	538285.1576	503938.4317	697417.0095	560405.9278	485962.0537	453564.1138	492796.5632	464629.6553	476532.6355	392490.7701	374158.6633	390171.9623	535622.1129	429165.1255	569806.3127	438048.0014	831691.0656	704013.7788	518324.6711	389558.7815	544542.6816	505567.6589	1419711.485	1270384.19	1017002.679	831917.4985	13403533.9	13276021.04	453134.4512	536768.7852	13600035.22	13040935.91	300081.7799	251963.4564	463311.4477	491962.4842	365958.9316	379239.8781	306621.3429	379900.5512	391874.1692	830649.5516	836094.2119	890820.6668	875664.1185	873660.816
HC Blue 1	1653527.883	1510433.313	5066700.504	4129377.77	4578468.21	4112547.819	2483900.628	2584510.659	2211585.583	2276416.329	2621174.878	2649455.268	3366722.222	2868031.073	1682609.567	1631499.976	2169237.328	2333227.521	1998747.702	1357613.678	3739897.28	3552300.151	1799215.677	1576243.527	3482304.973	3252492.53	3074737.898	3208529.475	4510279.015	3647582.21	13066396.68	13452187.56	10648134.94	10860158.27	14004670.14	13670478.18	5842780.974	4664959.802	6285234.839	5866076.529	41684.56942	46169.88396	37149.48825	27806.57657	28478.51753	1893656.323	1922527.309	1785090.076	1990584.045	1731377.661
Exemestane	1971874.062	1874200.871	650981.1049	1441115.78	1749662.225	1503519.323	1212751.454	1828462.252	2925473.312	1954667.178	904980.4689	910841.1349	612878.797	542389.5288	543744.0511	343408.3555	752803.7926	610132.0572	941337.624	1059809.336	2497108.321	2123302.157	2629728.184	2118574.999	1361818.063	760715.0226	685065.2526	1638741.251	4196385.173	3876984.303	9449202.17	13476611.29	1074533.397	761966.5774	741463.9723	701048.0611	780946.8677	889176.6873	505002.5536	700515.5218	564380.1053	796168.4055	697193.3467	717481.3464	812053.4112	1111642.873	1201355.562	1240670.105	1096551.343	1064382.899
1783697	8566472.215	7343807.184	10267220.75	10545003.17	10080135.74	9125992.011	7462237.761	8280579.747	6967395.589	5392165.497	10403652.28	9137573.317	10566615.53	8627051.977	5555482.823	6918993.418	10948635.82	9213150.56	5678792.761	5571821.335	8071244.585	7415735.857	6967841.725	6018487.467	12569620.58	12725036.65	6209866.781	5335278.856	10904394.03	9439734.243	13766366.09	11135344.21	8144898.961	6955114.934	7000863.981	8026002.277	7069539.709	6368070.82	7478437.101	10952372.14	1914622.851	2091650.712	761898.8749	1023992.77	1732524.233	3838642.466	4499222.544	5524751.793	4723278.386	4260531.941
sphinganine	193899.7223	239751.6195	247685.0206	282741.7161	194070.3151	170319.1799	230087.2159	256437.9032	163544.317	256942.6299	221676.4046	260916.1453	258878.0472	299963.6457	242313.1746	262206.7623	306039.1727	230600.7868	293383.9563	216371.1308	150186.3993	179654.2966	200087.0552	83478.79934	224187.7443	186345.8955	290881.2293	144544.4422	304516.1762	239981.4115	961613.6557	702129.036	288191.0998	269280.7443	227815.7413	192480.6196	287624.4077	209370.3857	1117301.41	747978.7953	314019.9925	247158.7142	279299.8627	266607.1016	310926.8508	11921966.99	11804166.48	12215984.51	12418149.23	12318062.03
5-Hydroxyindole-3-acetic acid	2190979.285	2437906.312	2813472.446	2830662.053	4099149.938	2775908.984	2855595.784	2795296.364	3358285.039	3043902.552	5389583.868	4093130.476	3838676.59	2976027.062	4015572.811	2874201.738	5448753.961	6105570.85	4105439.573	3040625.631	2632076.952	2399067.566	2231327.236	1807495.817	2630568.827	2621812.951	2781627.659	2186863.664	5501332.379	3533456.126	12846363.43	13486214.14	7218370.814	7945279.303	12971886.06	10043345.47	5738002.014	5558052.422	7099664.076	5919235.29	58295.71075	41373.87948	80620.23305	37390.60004	51139.41394	2855613.458	3094591.475	3743744.51	3027264.586	3793685.554
2-Methyl-5-propionylfuran	5658434.355	3450237.85	3230879.264	2796071.574	3696014.407	3301444.736	5001796.05	4333281.147	9971442.225	9681076.765	3146835.926	2637450.186	4624962.781	3991880.803	4782864.252	4358320.506	4897654.487	4497194.047	4665579.498	4298310.415	6640630.225	6876255.075	9063466.603	7912272.198	8215803.174	5539934.253	5716642.638	5729850.431	5912215.447	5215100.359	6985012.312	8032982.039	7321979.416	8357305.935	13967907.28	13881493.64	6507751.197	12000629.76	4141306.1	3982836.173	83416.85169	1385361.525	2038986.096	265314.407	1790766.781	2889892.602	2755112.621	3125620.016	2833260.595	3370964.897
INDOLEACETYL GLUTAMIC ACID	4356207.878	4087275.556	6493870.014	6197241.922	3459960.905	3149880.885	4635406.846	4031044.021	5466718.189	4596239.513	4246238.398	4031241.768	5237649.427	4696201.556	5134060.461	4561337.357	3659099.898	3538862.046	5370554.963	4755381.247	5942710.719	4263795.76	4242606.594	3483274.474	5532581.424	5368172.191	2930766.313	2924221.307	5269156.491	4869056.472	10959410.58	9757666.277	10469870.21	9729465.049	13865038.93	12512021.83	13539361.56	12454486.46	12662061.26	11969983.8	140107.2788	140445.5636	39795.56611	126288.1491	146409.8859	2629912.81	2633265.526	2734560.9	2452548.612	2731515.556
Leu-Gly-Pro	6390734.692	5504798.375	841917.7526	481126.916	9769244.331	11080893.83	1663587.356	3322442.889	370304.7864	320842.1175	1698903.791	1140367.614	5397664.24	3909823.904	824604.43	353037.051	4040415.355	5338433.356	306493.7789	802972.1989	4832465.81	2407528.977	11873731.33	8991043.757	351373.0003	339885.6868	5344262.257	5914901.327	301924.1022	286105.7716	1861209.904	1443917.561	593438.2951	1035552.75	779931.083	728555.462	631396.1605	528218.1947	3057553.028	2278991.803	26856.759	21529.29403	35849.22988	23747.02026	50966.84617	298808.5627	348090.7837	642808.0996	427747.8292	481398.4367
Paprazine	1763553.616	1624561.231	4360458.524	4482911.184	1852571.01	1796103.256	2112574.884	2180849.423	3476248.051	1961173.405	2853899.982	2453679.257	2966112.302	2447183.417	3151983.478	3037219.851	1983768.427	2039214.48	1829465.344	1599597.091	2753919.255	2171404.885	1978430.804	1412371.279	3821465.38	3539801.808	1909733.955	1718258.288	4747445.069	4093829.003	9983486.92	13024699.44	8484943.773	9416276.82	11447881.84	10168532.65	7540115.723	4983119.691	6800916.81	7629367.018	60595.30143	55433.82683	76814.5065	57184.46442	59121.89496	2141206.479	2155101.337	2307100.559	2295439.619	2252776.112
N-[2-(4,6-Dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide	317586.6489	542165.8776	744581.4049	579257.4492	465632.6733	692541.2723	763170.2752	622716.9264	857383.3918	903557.5994	227071.2228	940960.6877	529537.6021	498357.6308	262210.3854	651881.2699	848070.5613	1100474.301	346995.3244	850160.455	665346.5388	543118.1431	762072.9629	662367.2259	507824.4131	429386.232	656338.4457	737361.9814	576639.9953	314665.7971	3101744.932	3598299.414	1264504.444	1175304.414	13836759.59	12540053.57	4312809.959	3533800.195	2875169.384	3250989.05	238128.3928	284583.6156	262155.975	252235.9365	267362.8694	366873.5681	371106.3494	454124.0141	238458.9111	448689.5142
2,6-dimethyldeca-2,4,6,8-tetraenedial	6076315.753	5492561.961	3165306.53	3367339.658	13329062.66	12252092.92	6753605.285	6824535.004	6232633.666	6015101.656	12867954.21	12269127.91	7855822.176	8385469.591	5191140.841	4618871.515	10576945.39	9942076.319	9242436.406	8836860.793	5618416.445	4394996.542	4447709.572	3866008.621	10617926.76	9942014.242	3752311.562	4180704.512	2190552.393	1239704.083	3537886.645	3357379.904	3837165.571	3779324.551	6026819.867	4344535.234	3428826.562	3062206.533	7416217.33	7113382.12	194677.252	205811.5194	170250.0121	178144.4725	187844.6012	2238059.027	2256823.713	2149583.798	2494285.368	2108887.517
N~6~,N~6~-Dimethyllysine	1508219.583	1379434.832	2982416.237	3212454.836	1841707.053	1627611.843	2661747.384	2154157.704	3239256.146	2847647.265	2248124.504	1883521.728	2483653.036	2056245.425	2903307.973	2447723.006	2195829.369	2094850.088	2196572.894	2082985.498	2676466.877	2243035.319	1668139.953	1434762.002	3009989.07	2689165.659	1487160.892	1516242.053	3537415.219	2675466.012	10245586.44	9563396.496	7440599.805	6773588.207	13535920.14	13037781.81	10750488.32	11006968.6	13486924.36	11850382.99	89208.96469	90351.85733	97420.3921	86888.79494	86618.98788	1400210.247	1466855.59	1613090.685	1513908.703	1473891.175
Gly-Phe	12804916.21	11190630.86	3371981.691	3194907.537	999348.81	819522.6224	9002155.53	7867743.694	5295522.515	3534249.42	10625061.25	8959309.249	5571274.723	4623563.794	3142152.635	2887623.976	5204314.422	4761928.605	9338759.987	8018190.3	9721833.16	8727931.613	7472212.451	6864007.367	6791344.404	5809665.827	3091765.293	2934153.709	5148337.176	4395299.348	12083825.44	11376765.76	4930804.18	5701942.348	8797583.506	9140169.891	1444880.056	1051758.425	7292498.793	7102442.348	249329.9792	34726.15495	40114.36953	233382.9917	32708.26623	5458024.922	5172344.2	5409394.613	5697100.915	5950767.745
tyr-thr	1928526.601	1840211.738	2552738.648	2789405.893	4271021.781	4056521.421	2854317.245	2746447.047	2851671.518	2892767.257	6088719.119	4934345.283	3338755.139	3801063.666	2044453.454	1816181.042	5436664.331	4821721.346	2831048.684	2667493.04	3041364.168	2681997.401	2062792.061	2088651.51	2919307.452	2580106.043	2004167.064	1940689.33	4842299.772	2651769.053	10556049.19	10963094.1	13482648.26	10213721.6	10172507.44	9550837.773	8121908.308	7884214.062	11574398.16	10425318.83	66265.27731	64281.1121	77491.97195	61885.71917	59045.96305	2428270.771	2532231.647	2699379.441	2395020.364	2489558.455
1-heptadecen-4,6-diyn-3,9,10-triol	1254647.805	965432.868	677999.0947	717312.8098	1057482.181	1044156.415	347718.5304	399373.4754	447655.3998	277298.082	1210228.537	1432720.073	521076.203	541949.4042	987886.1939	621508.9877	1439190.258	1425404.93	465617.2709	426958.2898	569591.2645	326035.1102	1260956.505	1160328.956	534023.2701	608452.8733	654441.2646	628043.763	3364606.941	2919684.622	13094048.54	12313555.17	1991862.428	2191005.798	1212413.75	1174153.444	694191.1137	893322.7626	1045240.694	430819.8941	140070.8877	126039.2504	114962.3241	157322.3945	119874.5373	704818.0914	657810.9528	904762.1877	1043793.811	977448.7684
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol	5485144.959	5514179.062	5951818.144	5400399.238	4271401.077	3738460.305	5396712.349	4498309.79	5231744.472	3529721.536	3659043.246	3839052.094	5773299.321	5619923.794	2473810.01	2148433.767	10051667.65	9889857.272	5242267.728	4066762.007	7178158.546	4785321.278	3054091.933	2588429.034	9792824.39	13383434.95	2982950.704	3512824.036	2801908.729	2165663.096	4683500.214	4697945.498	4498530.694	5182826.049	4605077.035	7309666.591	4096868.857	3939381.028	7297190.306	5754691.785	547626.65	678663.1178	474517.0447	573770.0212	696256.311	1454337.559	1416208.244	1491254.783	890631.4005	1556712.703
asn-val	1111945.094	1060728.176	3029878.139	2649716.774	2607632.949	2333893.691	2804884.364	2821499.155	4152607.339	3112329.061	3767075.328	3267596.416	3484771.274	3161246.242	2698425.87	2206057.694	2177705.632	1934996.643	3217465.851	2736017.255	3988316.063	3623414.733	1858657.812	1449975.748	2450292.572	2490119.283	854176.7285	1006132.148	5606301.7	4527842.295	12427280.76	12720439.26	10040363.02	10079238.38	12874589.14	14048017.63	10988262.34	8325227.433	8859658.754	8566408.903	31431.85952	27143.22083	41064.08829	29275.75528	29859.80205	815218.3105	821617.2195	744487.2532	655326.3188	761175.8781
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid	2724184.026	2583881.945	1135775.861	1083057.444	2489751.002	1507904.642	920008.4341	791827.7208	2976062.505	2182841.895	1793129.25	1288150.243	1314521.692	941860.2966	738945.6993	550614.2598	614086.6585	307837.7473	745361.3069	532146.554	1326466.972	1004534.053	2367523.278	1782448.504	2498187.873	2346721.54	1624643.015	1634104.099	409567.5855	1304600.892	1044765.548	911710.7145	481457.2124	442704.2428	5728168.183	4375759.912	14442760.49	10499211.47	14455625.28	8882263.532	369827.7754	346660.373	452924.9723	335422.1362	333340.5752	1471080.159	1462904.061	1350101.634	1421737.871	1385129.36
methaphenilene	4890564.06	4320077.058	2576040.946	3318081.033	2100196.568	2300072.163	5288005.643	6462767.131	7451561.87	7035700.517	5324606.664	3256490.852	4983512.579	2603444.318	5062070.505	3958047.511	1336627.271	3956593.007	5927484.153	4804494.358	5795620.126	5153952.243	7788435.059	3839209.099	6129521.909	7190140.821	2377069.11	2835734.144	5001053.967	4262961.658	8997662.081	8367099.887	7151597.397	6220069.103	9340994.705	9836803.529	10740724.89	9771327.511	14892573.63	14997576	187021.4407	30931.70766	44910.55158	31261.23803	157118.6116	9020368	7785387.166	8595858.446	8087876.523	10909270.6
1-Cyclohexenecarboxylic Acid	3537368.339	3043831.255	4248690.174	4184345.698	3721422.434	3290258.637	3798990.095	3691919.525	3977510.964	3146178.764	5140842.989	4139747.393	6711936.205	4769289.067	5087956.848	4180673.104	5795538.629	6263352.579	3555533.48	3465098.724	4186355.796	3392137.158	4250037.6	3714617.072	4136935.341	4200599.796	1665480.247	1697939.934	4292471.479	3503265.794	6196855.116	6169427.626	11328203.77	8218295.797	9297640.276	8404185.371	11806493.82	9468067.217	10557228.59	9187529.533	38721.62386	1170218.858	42986.25171	1240869.843	1025964.787	1439788.334	1323727.252	1749862.627	1431107.715	2061135.966
Piperidione	1278854.501	1335687.912	2794256.075	3469492.695	913082.4858	766817.2202	1669674.336	1637983.843	2841337.166	2013978.666	1128958.004	963509.8875	1811116.713	1701828.678	2161007.633	1836649.753	1950146.041	1679201.428	1785610.311	1553791.739	2324746.687	2614770.816	1921195.818	1355649.898	3707871.057	3243479.116	966742.2758	1452731.578	3888846.589	3149562.704	13066929.36	12584757.07	8380409.405	7518069.048	10808303.24	12052754.98	4315365.615	8112177.581	6996948.217	6849710.646	101709.0526	45624.69666	121795.771	95818.73885	83983.42365	1469605.819	1452339.884	1328825.276	1537075.091	1361898.043
N-[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide	6251784.078	9006215.672	1333767.095	2237372.361	8908838.979	4555482.682	8903403.936	4873643.236	8222399.9	10539907.78	5967196.203	5920850.301	1589042.091	1300346.08	9171302.991	5666693.373	10223199.96	9549797.1	13055096.96	11108064.94	1170217.257	919726.2537	6153501.049	10103681.5	4821905.96	2830997.334	4726629.949	4896331.649	2401421.978	1794765.767	5744611.393	4678284.667	3390927.664	3579743.998	2025048.525	5224025.349	5715695.407	5774149.239	5878954.93	6360648.334	43824.68111	333852.101	266430.4283	335699.2331	260160.3021	1781034.336	1670434.431	2046461.602	2229336.54	2247440.103
β-Methyl-γ-decalactone	1886744.614	1561540.376	1727614.055	1746316.97	6020813.693	5922892.552	3673582.607	3531309.986	2304645.073	1846495.423	4972654.524	4677714.856	12897619.87	12064926.4	1025674.786	920073.3882	4336166.561	3976431.501	1426600.991	1494125.912	2604353.005	2360611.541	1017962.452	1273283.037	5368833.153	6009789.289	1752654.952	1723150.373	1030390.886	501166.7868	1570800.584	1643014.826	1426710.027	1039378.793	2727795.074	2660252.616	1343715.077	1046226.733	2692600.872	2287648.413	429256.5717	486974.6884	199814.1019	310361.814	388441.2638	1506406	1001851.001	1629048.259	1570681.58	1527511.828
Kynurenine	2437321.214	2285160.884	2976947.767	2768303.964	2061077.323	2281146.124	2305466.434	1724442.618	355395.5464	2553433.04	1817468.548	1625659.449	2588454.744	2383142.972	2273887.627	1872663.718	2686822.234	2459893.661	2352399.834	2291012.708	2966423.787	2586756.705	2855133.852	2451466.898	3671477.451	3293011.43	1693889.654	1663312.21	3111528.314	2460598.994	9266799.169	8679561.633	7319959.098	6879597.911	12397007.91	11130948.45	10489623.84	7849539.039	9149252.366	9099222.778	71652.6265	116967.6046	86571.33849	86914.51111	72456.63301	1582225.066	1517114.14	1411998.226	1625800.906	1542453.974
Carbendazim	5678999.217	5219571.829	2109153.108	1876185.611	4649953.679	3811462.755	6311073.705	6034863.584	9577412.519	6629241.24	2412735.395	1758855.929	4441688.79	3950689.241	2094613.151	1797952.853	2279377.614	2481401.864	5515947.23	4824959.259	5251501.272	4106499.191	4571667.936	3485358.193	5479728.746	4817270.289	3202025.863	3216211.384	2509978.147	2054646.753	3561413.496	2170470.118	7111498.475	6601139.905	9536038.824	12866770.6	7949940.657	6898533.553	7611230.607	7913364.191	142906.5636	83182.0841	163093.5264	92014.95438	56040.85791	1719177.862	1724699.242	1817532.264	1718300.075	1805951.501
L-topaquinone	1828519.927	1704286.331	4548834.87	4753743.012	3287746.508	1815256.659	2433622.123	2371987.146	2685580.541	2048150.685	2557987.183	3139369.955	4517787.759	3275022.937	2371309.187	2097837.886	4011014.669	3383604.512	1914023.172	2056455.312	2387164.527	2148148.372	1996960.749	1665441.266	4057995.541	3841811.689	1314015.267	963788.5851	3739989.426	3025344.247	6526727.266	5954484.898	9470096.322	9092421.155	6848782.732	6239914.31	13025091.47	12065541.63	5898297.041	5352287.767	49678.48407	49812.5032	59773.92877	48703.98994	50267.45297	1897399.001	1894322.064	1780034.185	1732759.168	1793556.193
Matairesinol	1165889.114	1332156.34	652628.5879	1950986.807	13199371.42	9566341.469	1598605.888	1456292	1284393.845	1255650.903	4303435.953	3663051.534	1065513.124	937442.1526	323416.6387	1690300.95	3220525.447	2824275.172	861669.3276	468200.5604	873331.2923	723897.9678	233316.5534	167710.6441	3919480.103	3943034.031	1179788.964	992996.6987	548280.1998	1158164.28	3531464.705	3732146.321	249510.0889	2706324.073	386874.0121	7317723.836	1776059.671	2101533.534	2578955.487	7694485.074	51113.52989	40930.91467	70456.56291	41786.65989	42237.00385	531673.5814	708857.8266	699077.0909	435379.165	437715.1176
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid	1940203.722	1757700.002	1132017.092	2939761.229	4837322.216	4498257.24	2680819.678	2334843.638	1272352.083	1148476.416	8792052.19	11443075.62	3778886.388	3354126.396	2264110.029	1926894.253	5004017.852	4750760.349	2982649.228	2489345.539	1919477.535	2020061.511	2188428.226	451541.5858	4384509.12	4363302.084	1396135.727	2114988.066	2770810.929	2016376.311	4684599.768	4856843.823	2577454.3	2673000.786	855340.6705	5020990.337	3579341.066	3995225.479	1163659.78	5548499.48	207012.1046	205493.4663	38044.63422	200400.5437	213186.6885	909352.4997	829500.7853	888152.8679	1016663.456	1016808.008
cotinine N-oxide	634508.9993	337445.816	2139780.552	1903695.269	1193475.215	1070378.49	585751.8096	572317.4669	450808.4678	511935.5788	930110.8672	537520.8447	170098.9862	242886.4084	2292939.171	1972834.861	1980967.444	1650776.536	1024796.218	960570.7736	159004.3307	422121.6691	595117.0454	363081.3368	1090645.093	927040.563	594904.127	712704.4642	6718253.881	5338012.625	9969963.542	9855577.516	12611103.22	11697275.08	6177827.763	6445831.812	3060752.449	2809838.885	3033355.302	2983732.294	24679.23671	25854.69959	29628.3015	25941.34197	34019.74305	1088138.128	1094663.2	1136616.549	1087405.973	1124002.433
2-MeO-E1	4927397.315	4382450.047	2697800.516	2263084.192	7704505.552	6726002.299	4937385.486	3767053.275	2790263.568	2383447.838	4834535.15	4119392.7	7259226.326	6207522.801	234693.2661	234404.2731	12340016.96	10354194.36	1196913.217	1030673.978	5124013.573	4073731.661	2300605.038	1904375.335	8781896.123	8132865.569	1410694.454	1304142.074	562849.7973	407601.1803	2310462.745	1903209.587	172204.7641	166019.9588	1428235.56	1214138.837	228778.6552	154058.5995	1839266.247	1555216.06	62641.57968	86110.3379	70250.1284	83784.63855	66618.73684	1845932.057	1813867.302	1684044.34	1667391.111	1783783.5
5-Benzyldihydro-2(3H)-furanone	3914503.365	3834813.455	2462730.166	1968691.697	4945344.261	3215149.216	5729106.186	5320173.074	6941591.932	6661539.743	3683575.741	3315213.412	3007876.958	2523785.491	2961311.613	2404542.456	5822623.064	5409850.5	5515636.382	5027135.491	2082203.89	1774740.398	4188149.612	3567912.689	5313913.043	6440846.887	2652850.795	2211922.144	2392446.712	1837594.143	7441981.495	7023011.048	7365143.593	6186891.62	8128954.902	7613789.644	10722259.59	9415756.373	13873106.86	13882311	158596.7127	146657.9863	166700.6687	171065.5818	147861.0331	2048972.68	1966082.792	2049813.496	2263257.079	2174256.234
pilocarpidine	2808266.858	7001670.43	3497472.253	7831320.055	3683397.702	10332629.66	3262197.104	7219439.588	2918334.309	7235957.565	3274986.086	6681249.39	3278521.101	6081356.099	3142123.202	8978168.192	3188114.438	8040003.293	4225231.427	7608124.007	5491601.241	6549521.375	4116406.101	8565410.502	3293128.368	10607657.64	5357234.977	8810457.059	3936113.039	9214467.534	1954092.387	5729659.697	3537050.927	9399495.949	3164924.576	2460229.825	2257369.696	6151880.059	2030117.046	2806245.721	3169578.46	3891895.837	2763466.934	2069989.258	2711675.024	10300712.08	11074955.59	12532943.21	12292249.61	10983698.94
N-Acetylserotonin	2051706.526	1957777.496	4019813.451	3533459.654	2907324.638	2278891.999	1469743.152	1670520.793	2966750.701	2321211.064	2854624.762	2398883.418	2456785.749	2323491.169	2381110.143	2211132.912	1926788.415	1476909.631	2398505.037	1775791.196	3255207.989	2561985.141	1831721.541	1443932.923	3916461.609	3331011.807	1713654.452	2311089.126	4055668.886	3554286.2	7293667.984	6831109.051	4772711.329	4785687.051	12231609.77	10878154.07	4330750.094	4878993.768	7182327.692	7302699.253	97216.9879	89093.64597	25546.12026	94258.88574	84515.4479	5771030.632	5507432.522	5593425.478	5292947.243	6115555.735
3,4'-Dihydroxy-5,5'-dimethoxybibenzyl	306481.7861	412390.7705	264000.8949	347561.6575	133809.3876	324044.9178	225981.3676	244743.7385	272203.6538	194232.6639	437166.1624	167773.8601	101641.917	229387.5523	286429.7852	344315.2378	317329.293	420993.6745	316302.1934	238961.6565	288743.1309	221689.5843	323916.7225	335112.0289	146067.9279	191211.7752	389315.3309	334664.3501	369839.1677	395017.9974	12715330.78	11479119.82	341670.0699	472547.4566	312763.5818	396964.0244	291593.2113	76367.4364	256845.5531	282606.8798	174402.4209	182307.6408	46769.31764	218235.3481	58118.9501	551280.015	163934.7941	169123.9874	599349.2726	190900.809
2-(2E)-2-Octen-1-ylcyclopentanone	216786.3368	211440.1878	210096.0476	230749.283	591731.0259	573838.1425	240726.764	200111.8549	352757.8426	322004.196	1750049.884	1702582.395	169514.1258	153083.3687	177695.9499	183956.7814	193523.1299	168919.3968	202235.4795	179571.35	388400.8246	318586.3593	198163.8791	168709.1954	794311.7301	801737.7272	459262.1744	319918.7432	490475.21	437543.2882	12032828.5	11957756.96	6070434.417	5355090.506	5934397.957	5699051.678	466321.4935	355290.2738	11137661.13	10667623.5	60477.59689	78463.92739	84924.71547	77923.00025	81672.64218	1395594.286	1340439.221	1425362.573	1421577.158	1515213.306
Corticosterone	1583123.559	1358522.748	2022167.556	2243893.078	1969824.59	2001407.155	611286.4302	550971.7023	5190510.612	4650004.241	4766224.013	4504475.034	907679.7427	726095.2608	1560739.96	1336516.197	707893.2905	595413.2065	12121929.11	12468358.87	1499220.488	1205114.198	1363977.548	1243257.952	9684776.326	7416293.906	1576415.316	1424852.28	9105623.945	9798526.27	2014268.857	1595624.804	1667289.56	1108429.062	1125743.672	3033889.144	1239945.282	985412.887	1854661.174	1459071.469	49416.1202	52175.36182	52716.66212	65473.90501	49211.46441	1229872.959	1324969.184	1031468.404	1079672.277	846212.2689
Cinchonan-9-ol	777562.2982	1126894.056	2479239.178	2342042.78	1898008.767	1601045.428	1789563.751	1804651.138	4306664.27	2719433.912	1170937.279	1041749.161	2027832.985	1409953.144	2485272.413	2064622.324	1615895.006	1186527.557	1669235.425	1870395.421	2781074.442	2375468.657	1941870.222	1627708.489	3078340.386	3259661.514	1364941.901	1359115.226	2881880.566	2657536.76	12111747.04	8184894.874	3757708.133	5498681.55	10217468.83	7910983.5	6215242.616	4721595.744	5514642.343	3060751.836	30469.72614	27039.67768	37542.79722	27775.20528	28990.80554	1682459.877	1477382.781	1589132.962	1785903.962	1970247.223
.	3502062.581	3078927.746	6646541.415	6210024.763	8174009.555	7315248.103	5829734.873	5435035.839	5628248.018	5378446.933	2443285.592	2199673.649	4664434.563	4180483.58	4952621.841	4317330.03	1452103.806	1165236.763	2507091.286	2365444.766	8604471.278	7025824.324	5376785.882	4283470.209	4053161.772	3759905.021	3543581.759	3818484.247	6720577.694	5549440.945	3065290.842	2951834.015	5190587.419	4672381.836	12504366.52	11162626.66	1982022.018	1816586.864	7663263.755	6164204.24	512116.8169	458875.9698	521340.0031	527119.2146	550739.3609	1080603.422	1071807.689	1121636.213	1073616.315	1138170.581
Isobornyl methacrylate	2646002.984	2625375.673	4416447.658	3587620.2	1448424.299	1275930.746	1136825.792	1760062.778	2671701.69	2412387.336	2087437.06	1651635.297	1443451.618	1044173.451	2350812.334	2198360.539	1681832.604	1695298.239	1817741.144	1493821.533	2127071.555	1517261.728	2076656.076	2294645.5	2170293.765	2112690.184	88350.71702	143494.207	4481909.132	4179320.819	12207136.05	8328167.861	3110583.935	3457274.689	8257715.571	6639976.282	5526874.97	4505129.805	6067052.674	4051882.922	134830.7786	147970.8445	153996.5647	51081.40517	126670.2155	1061997.79	996662.7626	1237026.52	980519.8351	1361967.505
Cladinose	5236551.93	3974775.369	5450246.359	4908415.774	6260721.934	5580446.905	6063567.175	5474920.076	5889786.539	5306283.815	7110350.823	6013619.508	5999013.765	6649418.41	2993992.052	2599614.283	6586141.366	6345930.875	5261927.535	5049192.923	6594158.692	5243518.615	4049284.817	3679944.273	7629279.725	7798609.781	3871256.184	3826594.508	5793701.952	4737888.478	10678028.81	10425397.28	12224493.85	9801507.108	10423879.89	11506750.65	6482505.962	6270661	8405538.517	9181269.859	88727.64812	35572.49062	37863.21816	72798.53303	79754.81078	3176819.599	3210896.383	3200976.554	3387187.016	3135712.727
NP-004036	4806281.234	4417797.723	3577769.944	3297396.625	4168060.239	4484375.758	3858499.405	3516611.493	6574845.044	5675992.491	4179855.01	4278602.756	1656775.545	1225488.739	10006761.27	9243132.032	5799880.74	5048515.597	5565193.813	5708114.418	941867.1855	1364133.362	4842850.063	4501715.836	3187585.221	4031284.854	4827032.712	4269108.18	3223859.251	2697648.929	9102634.781	8857294.656	1565183.713	2185278.506	11196466.7	11240912.04	9388790.338	8206480.725	13266165.1	5688294.147	175521.3553	142997.3435	157994.1915	192006.5391	121338.1418	2061896.517	1721357.113	2023114.579	2089981.257	2645881.112
(-)-salinosporamide A	122857.1035	121532.9431	184095.7637	314178.1372	255957.5713	230732.8199	220757.8561	202826.764	248865.4234	197848.6284	263171.4886	237317.6839	195942.1651	185030.3397	198143.3594	278556.4247	280603.4405	263242.6848	198361.9463	179364.0869	185140.6496	172572.7915	139411.0309	117300.7647	229582.5085	232886.216	441425.6326	484248.7378	1979630.971	174008.0164	12532469.44	11537349.87	7340511.144	7442943.242	652156.795	668510.7566	1241044.324	1074899.531	589388.1795	512435.4795	79911.38092	28110.69016	104824.121	67349.96941	25900.87217	346558.9648	182584.1202	349840.8168	171086.8859	347074.9295
Brassylic acid	3318832.513	3008165.605	4081691.587	3845093.38	4609364.93	4349785.863	3923842.688	3601899.447	3734909.657	3479403.709	2608208.057	2388523.353	3482620.873	3315807.178	2937623.701	2659151.176	3594282.574	3448819.485	3043511.989	3383144.478	4517486.623	3549632.761	3713535.008	3285716.083	3433013.416	3314948.41	4439201.119	4735060.119	6109069.158	5068668.204	4738714.932	3423911.263	3067138.234	3062277.719	13184411.43	12078663.25	3644406.598	3009749.057	4740020.75	3822918.926	914635.6675	825011.653	794953.9804	730901.3324	758788.6312	2904249.299	2698618.444	3170851.391	3165592.206	3471059.123
n-Amylbenzene	5035985.455	4177159.362	3125777.402	2873136.089	10866165.89	8933400.093	5273085.989	4963728.559	4990197.391	4394087.34	9608782.26	8429682.366	4973583.789	4518521.78	2061586.829	1788527.975	7895556.063	6791599.044	5326115.516	3483568.174	4407514.613	3768850.012	3176990.443	2515052.684	8211677.957	7676622.82	3564855.447	3531554.526	1004888.296	945472.96	1798561.498	1847069.628	1275501.767	1151221.696	6330115.479	6861104.582	5620479.234	4750079.285	13114760.64	12001391.88	118664.3415	245021.9992	121090.6139	247069.7581	118097.7478	2365237.161	2424215.116	2599871.06	2416643.417	2468336.093
Ethylparaben	3751802.014	3239837.862	3125410.975	3066932.096	8807707.205	7849429.857	2611250.613	2393926.61	5526786.985	3033556.237	11757548.56	10625826.53	1167042.165	1042263.91	2908863.698	2570001.304	1229949.34	2495378.941	2137887.893	2403044.246	1805422.744	1735026.334	4065574.702	3436690.326	5199826.649	7540011.918	2701416.44	2694122.429	3536946.923	4364343.573	3768621.632	9540048.199	4485693.357	3753427.553	1794191.864	1927928.306	4402220.728	2613407.033	1763450.969	6813581.825	442954.6088	385918.2842	410613.1946	466764.7081	396248.1957	1445382.012	1403930.851	1380211.088	1682512.829	1452479.631
Trideca-1,3,5-triene-7,9,11-triyne	229057.6068	129785.5383	456330.8238	305460.9647	423376.3583	418552.4694	266755.9124	140510.1184	137012.3628	202227.3951	1365676.285	1257977.254	2849542.944	2413815.552	286170.3407	82098.65582	891265.7517	837605.3939	198370.215	240936.7715	641702.4165	444216.6008	334828.6314	305565.8278	3517365.961	3633441.294	155960.4993	120249.78	909348.7357	784229.571	12168422.93	12067223.01	4626902.45	4844977.728	3520839.668	3339644.075	5461701.099	4627361.64	3359950.146	3541527.848	31811.37455	39953.91619	38619.24377	36681.3635	35373.98827	963957.5081	972733.8143	1018386.892	1057953.226	1000393.071
Bufotalin	725819.6686	1456451.419	1223351.629	124984.0479	174787.8532	1321811.065	656604.9002	128133.423	159880.838	1156080.284	179569.6764	161993.864	122788.4638	736078.0662	707791.7509	125909.8318	292520.145	995849.5166	476023.6786	155661.5161	196985.1946	225718.3096	987858.2482	773244.7349	130470.4878	125527.6971	468489.6953	901580.4579	171590.677	136039.2719	169398.5643	152806.5589	137331.9744	131182.5116	14188603.61	12399387.61	175269.933	162493.3618	202975.0001	184009.9111	193461.5866	161409.6017	136778.2455	148222.2554	171250.3385	613828.4875	622657.9026	652124.7554	152312.8024	235935.1414
(-)-Shikimic acid	6288202.954	5452054.88	2285568.765	1418563.055	3174780.841	3694146.388	7000017.707	6989860.101	3715923.145	7309892.346	956441.2305	934142.8924	2302950.043	3969170.195	1513769.641	1520313.179	4400281.792	5038372.915	13503070.6	11616832.18	1718888.143	5074636.458	9452404.271	9328808.76	5588120.11	6906211.43	4044342.913	2555857.188	1356070.871	4828069.973	3236947.022	770635.6967	2793408.879	9421866.258	3623563.146	1595997.856	852782.8969	874386.798	2707568.375	2589285.508	265282.9433	208121.392	357560.3077	210859.3863	64689.30462	3573862.778	3202372.547	2517343.778	2475019.363	3477005.338
N-[(2S)-2-Hydroxypropanoyl]-L-tryptophan	529262.058	744830.3613	3615740.536	3110701.711	1360019.417	1060041.181	2053636.339	2445169.846	4026515.824	4187827.178	1347040.299	1250878.958	2777082.514	1770364.439	1878407.749	1372726.836	1565191.655	1698771.08	3547113.78	2962244.329	3360503.906	2718214.239	964009.0792	682960.0359	3814550.779	4335482.606	1280136.96	1341976.865	4352830.544	3420537.98	10438690.01	11764112.4	11528168.26	11464291.45	10209791.73	9837982.179	3921487.483	2949066.783	8289149.402	6888472.414	28237.69732	46139.61097	42441.63853	31633.59901	27313.5515	1509888.19	1526511.171	1516746.646	1315200.169	1503298.916
(-)-carnegine	1615672.388	1239573.485	437853.5304	401977.9884	12298146.98	10527578.96	4214988.499	3219358.488	979050.9169	953532.2024	2906727.652	2790459.646	2303352.417	1949877.277	423796.4142	401157.2109	707105.9193	830779.8103	798473.9999	1165534.901	5046367.083	4829132.618	2198720.234	1929268.783	1090920.982	725124.8871	2791134.449	2581015.494	532304.3536	336685.413	2900763.234	1849016.527	548730.6396	1868681.062	723671.1618	4106845.198	2022927.271	1800564.815	3304012.584	2152667.396	113351.138	63229.67472	131922.2878	63685.6479	76644.24975	826111.3411	940438.4336	1114211.613	743218.221	890381.0726
2-Aminooctadec-4-yne-1,3-diol	177503.5426	164749.2199	224094.7126	201038.2197	180936.3058	146626.2571	146098.61	127976.6248	136036.2303	125354.1915	164638.6628	132054.7962	254036.0862	208595.3109	163542.7562	118720.2897	148583.4757	149439.7301	269813.2608	215865.2976	194931.4888	157672.849	150583.7486	145420.2467	159067.5046	156180.912	185660.4477	201504.4129	160847.5933	141359.2523	281038.7688	185440.8791	147262.5612	129717.4717	133165.54	144571.357	219689.1599	117788.5802	202407.0183	194093.9911	95574.1993	165317.3378	162223.4542	147764.2666	120759.0257	11464597.21	12308430.16	11299820.39	10465641.55	9671646.04
3-oxolauric acid	7163295.646	6472352.679	6246339.963	5362774.887	3558004.58	4677812.866	3934888.489	3542193.522	7230505.247	6647590.676	1047587.661	2173962.245	1119068.268	1214642.408	654318.9044	963379.2791	1182733.917	1316096.229	2075331.551	1928497.545	15802115.5	13585629.68	9949940.687	8977590.194	5342521.744	4853288.006	5158450.275	5307018.487	5770705.189	4576136.389	2156836.855	8140319.103	1789767.226	2539617.716	1523809.45	1654619.087	1271064.286	1409931.584	1476710.233	1178893.962	1107470.056	864312.2895	414781.2319	596013.7552	656407.8399	1481134.953	1546692.223	1316097.177	1274526.801	996025.3211
Docosahexaenoic acid ethyl ester	93643.57166	134309.1282	105168.3	98196.86776	12304830.32	10821430.21	117799.4603	176824.2955	162930.6716	159406.6801	904270.3033	848245.9059	103917.462	95582.37737	101149.8441	99879.88003	123425.6598	108194.076	130243.001	118874.6481	94947.6324	90976.17261	338392.4079	267285.2406	104778.3101	102487.0401	3475884.987	3362714.865	142806.8447	201624.5018	142971.4076	134914.007	162048.167	132635.3025	218634.5883	225244.3432	266851.3458	162882.9389	437654.9149	277046.106	108009.6512	91904.97753	129269.9078	91022.0808	96590.36218	773787.0126	582300.7684	946156.4411	854262.0544	1168501.454
TO0127900	2651189.21	2547062.864	2645840.484	2123826.444	2661649.756	2382398.864	3938067.889	3607322.41	5117062.556	5131591.89	2618673.507	1751109.542	1913829.946	1940665.281	2634926.65	2342238.426	2963282.197	2790421.755	2375490.02	1740488.678	2090592.274	1755998.8	3450129.481	3600677.989	3288933.711	2743638.992	3366721.136	3863848.403	2162978.557	2082995.624	5115070.415	5379922.972	6083633.416	5362196.827	1943254.298	2227981.169	6846772.797	6861592.627	9874520.483	10969274.65	324853.0333	237851.289	256409.8597	147507.2409	311556.0362	1594410.465	1433498.267	982313.1226	1649344.239	1276862.98
2'-O-Methyladenosine	562718.6765	1187578.568	743104.5294	998962.6494	1992780.362	1930344.823	1476118.829	550060.2593	1841982.851	380009.0422	1270808.89	1321447.887	1484819.87	1001765.581	833453.9242	985251.2698	1428077.788	1490004.716	1348513.932	1346618.34	808740.5136	889620.6704	819661.8684	689054.4129	656696.1976	1142356.088	1634195.156	1540145.999	773417.0842	1292022.407	6916810.398	8054385.44	8632601.47	5222710.818	5072321.603	4922830.046	11344048.7	9425887.236	7172535.794	6131530.195	34326.1226	40396.15788	39284.85447	36749.2872	36090.31717	1265211.42	1138811.859	1048747.805	1197502.723	1298949.203
Plantamajoside	4062110.048	3439169.739	6692637.836	6857698.916	4791648.67	4775355.865	4500448.712	4162161.476	6650612.018	5164727.158	4839338.14	4933702.553	4382702.953	3882092.08	3700446.478	3817098.441	5350656.653	4011972.155	5069950.902	4198903.343	5255141.808	4665384.729	3923460.065	3672148.031	6523899.389	6107499.187	3083302.179	3180189.112	6428021.525	6268321.594	11322540.05	10860924.6	8118226.074	8058088.351	12350193.57	12495568.74	9815604.095	9240759.657	9495339.031	9357586.598	29963.60453	60267.37808	38025.83465	28323.0223	30793.85362	3238046.538	3148501.414	3313717.197	3102698.633	3484652.335
2-methyl-4-ethyl-5-propyloxazole	528419.1683	561436.7493	189954.1934	3402055.854	938537.4806	951983.2719	955128.0035	970005.6706	3423848.561	904555.4657	2126220.291	1977358.327	4211394.606	964157.238	113408.9388	81270.03639	4614655.97	4232915.798	3555030.09	3417087.159	872817.8332	608278.3254	317207.1913	209490.4939	1581078.68	1690187.89	145667.2178	225174.7509	341049.0846	309423.3928	554856.3665	637382.8753	255209.0463	209188.1749	8867404.337	1481766.024	5009346.03	4814903.208	3148486.078	11854944.32	49010.23401	41744.5603	39198.98546	38808.12191	43510.03619	311851.186	353291.2654	398852.1711	388765.3533	316572.8088
2-(2-methylthioethyl)malic acid	7456808.82	4081328.727	5515038.282	5560988.175	5711270.441	4314495.178	2492929.946	2382495.588	11304641.35	5359831.523	2958531.837	2605610.498	2044450.98	3063257.349	10322735.12	5712479.739	1440554.526	1535947.777	9074574.45	4091082.247	5065891.879	2410329.843	5121936.879	2135098.885	7980699.933	12347582.71	3454149.486	4365973.112	5201560.932	5717542.171	6974356.339	6062183.886	5676116.776	5628227.123	703834.7342	733964.7061	778359.0987	756837.9775	3797354.912	4832695.159	40437.57485	46905.41384	44196.91944	43793.82066	43482.54427	2697381.189	2284793.737	2976649.725	2640741.403	3876543.66
5-Butyloxazole	10844302.26	10063218.08	8985675.656	7937100.597	11802236.54	9330633.189	10687026.23	8905522.076	11058026.51	9237113.649	1304573.616	1438695.184	1691906.213	1521563.701	1384744.725	1045853.474	1623421.696	1330140.602	1677516.847	1366673.897	9915568.109	7020012.636	11084513.81	8343358.675	9906394.633	8760758.173	10704782.55	10555063.2	9190308.626	8693604.262	1249756.835	1182189.882	1294542.634	1005918.086	1465583.417	1480521.004	1233644.644	1127757.598	1438462.092	1410899.54	2509046.438	2174902.627	2488927.616	2385619.839	2454700.931	3170355.117	2905179.473	2951260.429	2873098.228	3480338.704
NP-004038	4136913.565	3125609.378	1317853.42	1091702.528	10576966.03	9527304.373	4857128.905	4884124.386	357620.8617	1469091.659	10720099.23	10460479.24	2688371.384	3557103.102	620656.0316	617812.8541	2014764.377	5990444.231	1703133.016	1474717.46	3767370.195	2042203.534	548021.1627	371673.7757	7813028.451	7114505.866	1428184.752	1427564.259	264066.5818	760997.6073	3802731.314	1708461.904	1046727.232	610887.2884	1434040.851	1612965.624	967557.3387	861329.7663	1793881.955	197667.3747	400989.7573	349895.6339	409852.0918	361204.4812	43070.58196	1148532.275	1173386.049	1267535.395	1157680.502	1208629.594
N6-Dimethyladenosine	1656776.726	1495242.86	5206315.888	4434404.11	1935438.722	1615483.323	2852585.376	2978455.072	3536867.823	2644349.743	1998684.299	1872754.333	2996740.528	2783493.942	3976464.871	3582581.641	1704046.607	1454546.116	2589239.293	2853243.454	3964596.434	2887112.066	1979154.467	1867270.029	3810453.271	3328102.356	1491272.773	1542970.702	4788128.389	3734141.33	6331525.969	6294622.359	3802216.067	4012983.268	6040401.724	5795752.67	4144302.329	3078442.086	12653800.35	11083059.25	26628.90173	24443.92943	33925.31998	24996.99538	25967.89265	1686824.888	1656284.952	1833512.52	1731046.036	1875712.482
N-adenylyl-L-phenylalanine	1762786.12	1759091.022	1907599.022	1687551.3	1489256.166	1432164.689	2583866.878	1922572.343	2193269.274	1710912.463	2238289.458	1410334.085	2444495.853	1895701.973	2698333.578	2553952.26	1483879.736	1235280.727	2028710.851	1870034.935	2308523.516	1705303.731	2757830.236	2247723.589	2258158.566	1869870.122	1147447.189	1308585.147	995591.6017	817421.4933	6519740.047	7597700.056	3855679.15	3503665.164	5254355.76	5875638.04	4671626.736	3775733.333	10456161.51	9494910.229	34298.86582	45941.49372	36294.04767	41938.3211	38272.49111	1353337.258	1352707.508	1159459.044	1108364.739	1083073.403
Eluxadoline	3007279.839	2778360.564	1223690.537	1212843.211	1345237.695	1105190.482	2685366.415	3730505.438	3306357.103	2838487.941	1022529.328	683507.8826	2181307.943	1565221.551	4225991.359	1750385.999	2792072.73	2305458.79	4079278.275	3525310.978	2312093.964	1736542.781	10601367.21	5957814.773	4633673.973	3226346.627	655549.6164	722426.7808	2585832.269	1631319.416	2145641.252	2359437.755	2650690.043	1502409.733	2650088.222	3162853.709	4554992.573	5736203.856	2844096.044	2995006.695	63635.7165	55879.06051	82422.871	55314.00148	59160.15102	956552.7281	984137.816	837678.8934	880467.6641	819243.5283
ser-trp	4081536.638	3929649.346	3720092.491	3675804.319	5169064.394	3124065.923	5998873.283	4046660.509	4754071.044	3752537.604	2189108.28	3948567.193	3394672.403	2768690.599	3849676.903	3387756.72	10646418.3	8353940.146	4774426.071	3785775.894	9316344.253	5010042.822	3895731.006	2866554.96	6351684.433	3891844.7	3279947.259	2843539.16	3405838.306	3118365.009	2106991.89	3901342.862	8889127.974	7651639.082	4385088.448	4569798.616	7426230.284	7358875.799	3861972.331	3772439.107	51812.2216	40029.42634	45439.99497	118877.8958	56205.13999	10867162.02	10765347.54	10662299.78	10822764.23	10869722.48
2-Butyl-6-methoxyphenol	1550736.351	1328688.454	1077087.737	1168943.152	2883433.877	3847662.592	1853028.58	1418809.732	2925264.779	2448081.723	5346370.886	6268849.901	3135876.314	3818624.229	552684.9475	783147.4091	4371036.895	3828418.471	3911019.373	2857087.831	1835732.969	1348211.746	1751141.014	1667058.414	2758889.245	3401550.491	2791668.967	586707.8352	2855709.095	2359559.251	4068171.192	3918613.911	6828405.691	8622524.66	1328722.122	3980172.425	16348096.81	9760006.393	14883998.99	12394757.87	836212.8454	525084.1061	1069903.009	615094.7897	764859.7306	1619015.303	3536495.594	813068.1318	710600.6757	828121.0162
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione	901278.8047	910472.0626	3496725.764	3139671.395	1008700.045	1049378.862	1088486.296	1619188.912	5980511.698	2879889.817	1125186.361	1182268.435	3215836.111	2303380.837	1438595.778	813887.4604	1877141.744	1287982.218	2223560.633	2087028.151	3594974.184	3462975.96	1556102.152	1281403.737	6735173.34	6852562.291	1488944.241	3110223.512	4564247.807	4934836.387	10514035.94	8658384.745	5161092.657	3865304.717	8078722.931	7886317.254	4274401.486	4283783.908	6064880.821	6551785.639	124512.0751	112611.1882	116225.9042	87684.74652	32761.50679	2075262.39	2094721.68	1910983.016	1953720.969	1984342.165
tetrahydrocortisol	727921.3115	701639.5553	1563669.142	1183369.364	1184827.759	277565.9944	10195747.8	9872583.7	3593754.042	3699534.848	1427340.527	1304938.543	10489194.26	9946307.99	1594984.762	1397206.417	591081.5678	759594.8268	1888698.322	2230992.395	8817311.881	7536079.528	775781.9318	679066.5217	955276.5475	541587.7644	642437.2251	589081.5964	1348696.321	3256563.866	1426531.602	1555440.271	904619.2404	1067189.111	2564068.575	2325209.06	919282.5703	837616.945	1173505.865	1194769.288	74473.55621	60880.76538	101666.2959	58727.09131	63414.75433	592047.9809	682962.5124	689322.5296	471250.2666	560082.9192
3,4-Methyleneadipic acid	8367200.848	6087311.351	7342042.422	7569794.824	9625712.134	8734585.192	8797694.407	7549366.718	7261916.508	7563909.288	5422240.7	6955004.217	6582670.869	6577777.392	5557336.318	5550394	6307763.088	5282790.284	8780480.677	9056941.311	8169512.216	6610446.247	9582469.038	7785934.556	8377831.844	7184905.853	11751501.08	8856375.273	7547415.803	7177163.224	8775337.559	9821985.996	11085302.45	11155611.67	8179862.002	7956083.384	8024876.233	7622538.13	7445508.575	6272450.919	1416968.386	1345999.687	1452753.312	929506.8229	1463593.236	5621128.971	5794153.759	6097225.162	5917018.322	5734058.287
(6R,7S)-6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate	906428.4699	858221.7118	1038016.094	1047521.8	1114727.574	1020492.913	862500.6902	979133.3445	1198272.237	1092266.065	938628.3861	766069.7762	843770.1437	737487.9415	247630.9364	196635.9214	1972369.638	1763883.646	3903850.978	3399197.141	547260.5859	403334.6566	1899588.89	1651136.986	867126.866	940934.6715	490153.0894	562677.0476	2983535.603	2589319.043	11255439.53	10103812.12	4254316.128	3836074.431	5068637.413	5545216.426	4014787.181	3428781.957	964484.5781	802839.3166	60501.45875	49225.86072	39785.56387	45889.91167	30553.06062	716352.7257	774974.1115	908324.7897	768031.9193	777471.7686
NP-016714	1859241.937	1412234.232	7267166.224	6840629.073	6888702.962	6345771.049	1779888.589	1740963.81	3190114.127	2650803.869	5892131.515	5373109.613	4148570.223	3344115.135	3226963.612	3094524.065	2202622.296	1917609.481	1725512.203	1390379.31	4949564.532	4317072.114	1992009.782	1633788.988	7407903.118	6666641.668	6384614.216	6115648.569	7454754.832	5628246.901	9029936.958	8794660.804	3176934.086	2980940.153	11789107.25	10886492.74	4945013.764	4477319.365	4877429.423	4308381.354	150752.6714	110715.3227	100785.1557	49112.56779	132766.4377	1827358.683	1880205.626	2001558.882	1996759.173	1887110.608
NL8513000	12815257.33	11781789.48	10142454.49	10125404.01	9885247.347	8487691.535	7790410.805	7481338.65	7825868.497	6948307.066	597590.451	622191.6768	693401.5667	637620.1572	470876.6572	447374.6855	540039.4679	558519.0144	479648.1104	524797.3187	11708006.12	10034690.33	11810443.61	10131350.75	9921836.361	9544024.496	8931284.527	8594451.653	10589342.77	9212649.684	847892.2353	674936.2897	778292.4639	681133.5748	792282.4701	686033.4176	952427.5253	698816.6137	819660.5636	765296.5071	217679.462	351393.0688	153823.9991	228501.5718	215519.3492	621172.2491	621940.9251	584741.3761	581636.5701	573938.8853
2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one	1205112.407	839880.718	2843775.629	2100321.131	2507340.306	2992148.082	2035859.506	1387429.059	2392787.521	1802078.243	4161514.196	2984002.223	4257902.418	3426168.92	5157621.253	4587340.268	2187566.94	1785893.374	4478477.119	4009589.238	1376539.132	1293670.352	1469430.713	934245.8128	3518812.854	3163701.429	945379.9797	825970.0013	2015957.991	1615136.778	10491037.07	8720534.133	6796826.44	6873273.171	12954134.46	13110815.59	5311521.824	4860176.991	8724399.589	7512594.941	526879.0159	423378.8626	353566.3844	336470.0038	491169.2959	1926200.786	1800718.61	1701342.924	1761081.162	1978119.739
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol	1537786.258	1453648.524	2085665.209	1667187.94	1697553.872	2104889.881	1295904.421	1570824.604	2126550.4	1927427.502	1904925.439	2080569.406	1921799.351	1559217.718	1451486.175	1385505.69	1568016.49	1561117.784	1507929.987	1464759.009	2149686.003	1519625.794	1912193.602	1387329.454	2273061.284	2101212.822	956115.8117	862930.8825	1708429.606	1436483.737	2425392.575	2397005.518	2437211.578	3064201.522	6244626.979	6789002.666	9769676.186	8594386.674	8959557.62	8714010.027	147516.3538	147346.8815	140832.6265	117848.9982	104557.4417	760273.8383	720705.0256	735227.2413	809949.3169	843853.8714
N-(2,4-Dihydroxy-5-methoxybenzoyl)glycine	5881705.467	5329175.3	8278387.517	7852426.33	8692324.64	7633495.702	6318169.138	5744739.319	11186007	8993631.177	6257341.175	5457504.495	4801240.97	4243043.55	8087073.801	6776986.391	5750266.094	5470013.307	6841160.999	5961371.374	6547099.134	4870035.049	7357440.32	5955468.27	9076621.33	8722205.129	7822671.445	7842229.778	8027013.851	7121591.315	5522508.218	5826885.219	9122982.231	11512848.28	7670888.076	8239213.533	8131381.174	7022186.473	8219615.873	9374959.885	105452.3363	59412.29362	57206.85708	36529.20839	36076.67031	3928654.1	3799543.464	3730901.103	3929123.306	3987003.201
6-[(1E)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-one	3686103.547	4318964.482	1759940.745	1668129.342	1725538.035	1567721.922	4113722.834	3852606.697	3752004.397	2457188.871	1239162.115	1145410.126	3685721.767	3482859.35	1707660.538	1503930.414	3881945.058	3843229.521	3413056.409	3145072.84	4680018.964	2880357.492	3163927.752	2781167.207	3529197.204	3541354.423	1653220.424	1542056.964	2048302.941	1416788.384	5093099.768	4319611.631	5145172.407	5313159.454	11539937.31	11244101.73	10934422.11	9467224.608	9205759.197	7110662.758	194716.9572	172749.2958	203526.501	167655.8184	32150.17266	1448559.558	1564246.017	1640921.091	1433081.206	1410913.435
N-Pentacosanoylglycine	124284.3735	115827.2085	98976.7243	103978.4552	102867.43	104024.0068	85980.18704	93809.92762	100901.5756	93479.03532	113722.2296	110400.0118	121105.8683	107882.0112	113118.3865	104954.8196	110314.9595	101119.1238	91418.18902	93862.07138	120193.7427	111103.3666	108243.3567	104955.3258	107871.7883	105965.6179	100073.494	97280.14002	108797.2093	99877.52429	114158.5488	110633.3212	101016.1702	89879.55432	89722.17844	90262.13355	105746.07	102998.9097	117845.4932	113717.0338	110269.5325	122332.0434	102518.6359	130853.0134	117332.3437	10240157.62	10245583	9834367.559	9709742.397	9921795.442
MFCD07778083	120863.1035	107764.5497	4206264.701	4321975.639	164157.2982	283330.043	1217890.744	871274.3582	1299365.445	840281.3244	182177.5233	262218.8776	3906801.053	3417805.906	273415.2149	158493.3711	119184.9241	114033.4292	474823.5957	375284.2835	4507329.305	3781162.439	209288.8585	511882.8245	4258532.858	3887241.025	104831.9515	127335.8424	4142748.36	3664019.509	11055307.38	10884123.06	929053.2495	619528.837	304029.2169	302026.126	271731.5082	276953.6117	331581.8743	357078.6335	30060.5126	26616.6003	36604.12993	27274.58819	27843.26663	903793.443	949773.3817	930032.5345	819168.3452	848452.5944
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate	5528549.416	4942228.843	3643734.576	3232680.231	9048910.098	6625255.745	9051340.387	6802308.763	9747552.456	4527940.776	7583267.086	5920688.172	6130585.168	4368658.852	3202283.76	2656448.542	6381458.899	6282098.577	4067066.749	3579318.858	9124877.564	8587312.413	5094648.135	7656169.087	10130402.74	10440554.24	4433354.009	4428753.918	8801441.989	3858667.317	8339009.521	4315237.782	3966535.831	3581171.423	7449853.436	6524856.144	5558330.639	3102691.66	4636533.592	5905399.928	555139.5931	399089.3978	569914.4845	368153.0161	305824.9723	3374642.895	3394052.623	3592778.323	3194707.765	3554024.85
CY9070000	1311306.315	1399953.813	894236.9921	854353.4189	4127382.323	2905264.752	1428395.644	1161759.89	590616.348	607298.5891	3347779.73	4238655.93	1634002.932	1619047.16	354247.722	441007.0447	1993183.964	1625642.835	459467.6189	397311.0744	1007042.522	905587.5122	1428193.751	1061657.141	1039986.72	953456.4049	2204892.807	2523483.156	3931972.235	2899057.038	11239150.23	9415675.826	3864382.464	3451660.428	5273510.229	3717219.945	5148721.114	4445952.358	814386.0712	716668.2958	107658.4479	80182.65577	32320.85226	96065.21096	102595.4023	1051206.101	951028.9141	1160191.032	1100385.564	1357737.196
Cilostazol	2136489.264	2353307.838	231717.8996	207384.2979	560192.1819	1027550.168	1107960.05	1239221.449	1083064.668	599522.4402	3333977.592	196262.8729	190192.0276	268031.2155	220516.4548	289330.7495	9934620.336	10101232.69	32308958.03	682364.2059	153861.7875	269616.2271	106242.637	2928189.719	171816.8098	169077.6611	478244.2498	503739.3928	602511.363	1044222.488	12560972.2	11362678.11	26711716.32	33372529.14	64493034.65	54295390.76	68729198.39	51201062.99	33614477.31	32794571.44	1580002.539	36139.13743	261464.1706	90493.87529	101031.3696	5139756.458	232448.6527	5139756.458	381266.6049	67908463.81
6-(5-Methyl-4-hexen-2-yl)-9H-purine	3114821.062	3752319.037	3991551.602	5128725.535	3750970.321	3773655.395	4780877.043	4018142.911	3302788.053	3109503.377	4985585.81	4541271.201	4219006.803	3724032.97	2721788.955	3021644.15	5752212.577	5160167.967	3295383.947	3327356.646	4648729.215	3624611.114	1073105.262	1002844.412	5326829.322	5100685.944	1610900.086	1513124.78	3933439.901	3078090.413	10000406.49	9216823.186	3290275.388	2844950.611	11898064.21	12615971.67	4932039.861	4755437.777	8188403.336	7515314.711	108914.9684	104464.5539	62425.18392	106581.8837	121244.5217	1947900.503	1817814.071	1722119.927	2006107.376	1966785.337
Methyl alpha-aspartylphenylalaninate	2487070.793	2386104.173	1551893.451	1580140.21	2463184.859	2228271.21	3320052.048	2971855.445	3355868.622	2872552.288	2367426.109	2986627.019	2230666.164	2123695.607	3366841.508	2846921.899	2671054.42	1620509.589	3888320.949	2320901.52	2580272.558	3030861.032	4472454.976	3588998.92	2578795.463	2548090.114	1899777.485	2699243.066	2754594.971	2693848.541	9531912.508	6088385.818	4258153.002	3814517.727	9052336.668	10072806.95	6233786.151	9180699.564	7459640.283	8481499.134	174891.8773	26334.91252	35950.58527	150128.9287	147618.9513	10251299.35	10124873.89	9962466.994	9869930.991	10250907.89
3,4,5-Trimethoxyphenyl ß-D-glucopyranoside	826901.9143	492131.0674	1183898.274	2204980.792	5890664.03	5262293.995	728844.1504	732177.845	1474497.55	1557122.741	10239343.33	9798104.694	1274038.877	1283436.841	929279.1673	834015.2048	505888.8252	770863.8918	749229.9354	837619.9466	802484.036	1143289.277	521598.7802	448084.8511	1491608.08	1998222.122	2502797.931	2055929.44	1729701.486	1240219.241	5492213.756	3019065.344	1794985.984	1865166.742	2741099.425	2689189.856	1955076.525	1855984.101	2045879.749	2070071.087	30752.25842	48657.72198	40231.62266	46105.78606	30384.25313	1069864.907	1119124.128	1137919.184	1009379.563	1048251.816
spinacine	9215055.974	8399869.297	845345.6593	861171.8725	4256211.332	3649266.973	6874164.65	5778057.845	9654504.898	6699484.894	2133551.939	1986199.666	8249787.832	6803174.595	2242838.271	1571295.528	5614477.84	5423944.215	7953207.225	7155330.661	6169454.047	5246687.939	10016734.92	6917392.244	6921003.299	6879177.362	3609351.852	3455170.494	1648136.275	1414283.015	449325.2593	468767.5095	3661712.031	4146462.267	10133469.76	10738877.65	2169565.915	740962.3678	11963468.54	3827496.766	144359.1988	133701.6521	169800.2469	131026.4643	138310.6587	3136263.613	2959133.186	2791074.873	2969004.844	3158661.786
Benzylformamide	4572638.437	3661492.898	4443692.683	5957570.246	3392739.199	3365172.406	3684516.92	3569584.52	2249375.139	2052124.675	2866101.522	2779390.816	3247403.851	2570721.807	2498515.034	2451934.38	2886925.355	2585973.198	2222555.637	1982088.526	7625159.468	4082306.633	3937054.701	3373544.277	3604490.84	3983364.711	10954668.94	10283890.99	4629800.355	3782620.319	2399054.397	2518941.278	3259519.207	2733760.238	1862024.02	1565880.51	1984284.083	1956655.576	1660303.864	1515643.109	1033784.911	957136.9128	1170693.499	889239.2774	906579.1497	1057261.049	1106844.288	1271223.342	1008289.626	1177644.897
phe-asn	2668525.663	2370621.869	3399686.776	1689000.584	2215219.822	1999633.166	4573391.614	3988903.389	4436603.149	4138344.232	2208519.185	1802818.923	3035463.019	4211569.267	2575720.452	2174714.745	1539648.644	1468070.217	6042015.731	4262252.733	4478259.586	3773125.319	4383506.52	4870634.471	5465120.66	5006662.723	1106168.085	1353961.565	3663188.904	1890641.297	4225227.102	7724528.163	8809196.531	8135425.928	2812390.619	2092172.232	1593724.346	4974493.832	12713999.54	6234878.645	40815.78046	32274.86352	52878.87237	33449.69774	51506.89253	3773503.251	3597476.84	3990784.414	2906457.63	4387881.292
(S)-Equol	199534.1982	170318.3253	914063.1804	763157.9812	131382.6617	153426.1462	239874.8516	253634.5705	399735.6835	259328.8312	114762.4781	172480.0956	623075.4748	517023.0446	590867.3453	515816.8666	314468.4242	343322.539	483330.6254	478390.0071	342973.639	355785.7257	253606.5562	258916.3026	846652.1701	804717.9176	122402.2562	132550.8882	689558.7543	570062.6306	7148738.532	6912432.068	1506930.29	1295739.832	11977025.48	10369469.37	438004.8873	279793.7794	2575021.394	2192065.567	47180.90623	50532.86263	47708.89157	47472.2472	51110.57812	697136.5566	662211.2805	789391.8267	820825.3896	822518.4853
.ALPHA.-TOCOPHERONIC ACID	1628513.278	1553501.137	653787.5706	678684.8823	2651862.156	2464872.525	3293847.874	3308304.786	988870.8019	763511.0634	6291941.637	6029861.652	2294463.385	2604855.512	1278406.415	1262733.384	3819693.671	3898796.657	1053494.534	796209.0697	1237374.27	1247138.491	1538042.457	1480963.65	4269657.161	10549540.18	442858.9114	446403.9083	293508.8772	1921656.513	3917982.682	1062075.132	2257785.228	2281424.796	1401244.259	2683501.583	2194725.531	2101287.668	2548537.031	2657338.996	495259.6475	542304.9864	458461.698	524241.9511	29616.54282	428127.4604	409885.9764	339083.7867	409095.6012	379773.287
Thiethylperazine	359157.2563	475633.4052	1173788.583	1123347.986	482096.808	686298.9996	1023206.667	588553.493	684580.013	961128.8132	417414.3656	499494.6628	720484.1794	443348.7267	828320.3329	959551.8925	689070.2492	587205.36	885486.3987	499340.7271	1152737.662	612529.0589	716945.7502	561207.7868	762004.7181	651284.258	665605.6768	640300.8642	1589653.073	640115.2651	10078055.69	8448917.922	6320142.184	7513989.558	8569819.426	7297774.649	4962583.751	6360960.669	5841019.146	5426785.763	51914.2788	33578.67726	66514.41774	38854.61923	44199.04312	1501881.41	1555957.406	1814270.324	1850286.656	1567567.617
cuscohygrine	5868339.83	5610328.95	6043749.077	5674727.103	953218.4022	738570.1159	4524719.787	3974883.34	3861819.621	3322776.024	3480314.32	3003860.486	1718210.175	1566881.524	5677497.416	4798279.395	1740659.272	1495451.394	2363000.625	2124361.907	1941150.928	1505686.903	1234196.181	923415.9023	1722891.683	1833398.871	1865246.57	1666126.513	2860845.434	2175078.749	8605320.623	8199603.046	2824639.179	2978491.994	10816949.98	10842546.95	2046045.694	1773066.711	3703580.336	3609305.407	107041.5695	271003.8535	83925.77912	83429.36957	76254.00971	1242670.81	1202980.923	1296803.76	1211555.722	1376752.479
(2Z,4E)-2,4-Hexadienedial	1021369.784	991870.3814	499370.4269	810483.8229	11297015.82	10140731.16	459370.9443	455404.1338	1697083.091	436190.4922	7891553.814	6040234.518	716872.2467	670922.3264	455960.2045	442648.8101	725204.7019	551551.6001	613682.9916	399448.997	574572.9509	334114.7936	419579.7026	415078.1725	805947.9877	528146.6531	2443457.426	2480344.861	546368.0059	891113.4194	1285617.125	1503331.366	1665615.092	1780542.479	2272476.794	831565.8721	932688.8375	1256589.352	2381279.261	2262791.763	706351.5374	433063.4024	70291.22753	548695.1561	664194.1488	327932.9609	373810.4247	505835.4983	1231637.233	335245.9388
Taxifolin	99580.42353	404730.524	187838.1123	165531.6677	5411233.77	4892559.404	293853.701	164723.9971	387429.188	452162.8793	9575710.025	8765506.344	428046.3233	397347.2598	109130.2354	124094.6219	644148.2152	817733.0931	93323.5216	242609.0329	113763.6039	194092.1287	84866.99522	75361.52216	421815.862	415506.2664	723328.3801	667248.1335	81771.56531	182656.8349	195702.8889	196862.2033	165800.6649	156819.2648	235804.7843	257669.3843	210589.2229	204686.9682	251848.7422	278095.9962	32654.38702	28421.84106	40893.35054	29182.47002	33928.62428	274578.0964	243982.6405	302208.2801	302964.6312	347208.9352
PPG n4	3643695.569	3614920.841	3852555.711	4411077.724	3402546.752	4043455.589	3734917.169	3978041.539	3136571.014	3574382.279	3901516.446	4466589.953	3084924.691	2979380.091	3641507.118	3708125.452	3592306.969	4302113.849	3055589.018	3596820.933	3662683.19	3085917.475	3324384.95	3365686.768	3140150.859	3924323.841	3761204.992	4095614.727	4181448.913	4795356.313	10862634.58	10891554.11	8479246.076	8110256.279	6945273.073	7175328.429	5624980.363	5843287.591	7532488.41	7873702.832	1877261.577	2574920.5	1986006.787	2043099.843	1801288.251	4542379.903	4663299.022	5077667.718	4876210.045	4865274.098
1937030	5771096.421	4539120.653	6643423.086	5884665.912	6346497.757	5824677.925	6454213.986	5860798.605	5412974.382	4553429.312	5119414.065	5399328.771	7258174.562	6176541.997	4782957.309	4027662.322	4370358.831	4417985.811	5721135.13	5452567.036	7939468.724	7378978.172	4728219.466	4151021.286	7742389.523	6844351.106	4694157.441	5553277.865	8961998.242	8206159.964	7602548.399	8564832.796	5210616.5	5583090.526	11162873.93	4852950.071	7885482.894	4118753.31	9051685.629	8238265.04	420691.1387	212201.0028	193295.3286	159653.6917	290478.7009	2900626.666	2833409.969	2839587.219	3083505.811	2957987.571
CU8460000	3397841.939	3176948.237	4346169.023	4003683.245	3690391.938	3483324.338	4142994.396	4715736.968	6260838.746	4484761.363	1958737.883	2215065.279	3132652.191	3390532.95	1806351.723	4052643.466	3455577.138	3217190.973	5570990.666	5714804.164	3243558.157	2268229.407	5292421.925	3894309.448	4157621.981	4118623.443	3931759.316	3709997.1	4501059.943	4331621.195	10109587.25	5338535.081	7991884.909	5883618.002	8799877.657	7976030.478	6147899.389	6520373.183	9736396.83	7849418.563	613392.5266	433391.3664	665829.8307	137694.0198	591813.4031	2454015.205	2445647.994	2086312.769	2341815.362	2179543.515
Acetanisole	327628.5523	2376759.901	1526272.15	1132284.064	2550523.124	483750.9696	1950203.196	1849167.38	910239.5536	686123.8103	341065.9759	2239177.65	1878635.65	1777997.392	980010.7775	723192.0882	666923.9884	523850.9896	2766134.9	408088.2167	2061444.624	1820575.704	768825.1405	738655.4019	1435600.786	857749.7198	1729280.902	1419420.218	2511327.854	410083.7138	5478208.664	4740542.66	1493249.926	1301650.969	3394712.668	2739458.105	2887372.453	2713042.041	10443496.28	8627057.219	35531.39556	560750.4099	475707.1415	506905.2639	535420.1567	384265.5003	411172.7254	1747191.113	369185.4064	313109.1893
U-69593	7830953.695	5449990.511	10112454.96	7232192.602	10602283.72	7365193.579	9752434.765	6061518.829	9860756.939	6408932.517	689614.1244	532890.9141	1299418.41	933514.4245	735117.2805	614185.4431	1062596.491	619224.1173	777738.6926	570449.4837	10213019.5	6929083.697	10034586.54	5582301.315	10114635.36	7076023.87	8732418.389	7271423.079	9345499.758	5911413.756	1392145.688	1110239.611	942228.166	966088.7954	1348174.486	1096475.021	919072.0206	631178.715	1320387.406	806406.7549	129594.5071	216407.0261	123057.686	170239.7778	350525.6188	1302743.255	1316453.469	1730924.831	1551182.763	1672277.209
GNH	1958169.4	1853273.238	3608214.478	3714569.292	1909319.052	1853729.14	2251172.45	1927386.252	987893.4642	1789046.391	1981370.339	1682368.384	3815947.338	3857708.879	1909701.015	2034636.858	1704322.531	1247789.03	1459517.08	1338714.805	4845885.15	4286799.049	1735299.532	1608961.555	3927749.85	3190012.413	1858065.933	1911508.33	3721326.185	4175593.031	6901504.638	9026846.18	3786410.963	3439864.893	11244191.44	10214471.32	4009594.485	4163803.888	5726844.567	5410661.355	214024.0506	220384.4524	209175.6327	195923.3852	199606.8225	2094194.311	2022156.115	1765239.446	1728167.651	1962016.756
1-(2-{[benzyl(methylsulfonyl)amino]methyl}phenyl)-4-piperidinecarboxylic acid	12325513.48	10003283.06	6902702.454	7068543.995	9664100.643	6687998.514	8588264.633	7671569.555	8291497.449	6272597.679	3028048.09	2380313.27	1813012.599	1655369.059	3994563.825	3079142.947	3262210.475	2852657.128	649311.0515	905301.0455	10743751.16	7489063.327	12367493.22	8283506.6	10667702.52	9996301.146	3976981.621	4835823.264	8879142.095	5576835.083	2132171.561	1425543.832	2535343.043	2053822.795	1994143.76	1474183.042	1496275.371	1204762.914	1018730.803	982611.8628	89961.32963	101431.0453	83114.32691	61211.72898	85177.69676	1917872.566	1839521.326	1841773.671	1922605.184	2039342.955
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone	5491627.438	4520169.177	5347431.999	4868502.438	4223204.686	3859523.272	4268543.562	3904938.637	8777001.85	7479510.382	1027359.754	990643.5895	1201733.893	969457.101	1060140.466	1018848.732	1298680.115	1221571.099	2289351.164	2122449.266	9794145.129	9182514.928	8305966.128	6446224.692	4824343.394	4386816.348	5885696.046	5960856.201	6267706.887	5079841.599	1214292.765	874019.3362	1181461.942	960340.9631	898217.4238	787942.081	949765.6156	746581.4814	743867.6148	629904.6931	886655.3135	904074.588	1094286.332	781848.9922	943026.8267	1752236.26	1606070.835	1641445.22	1741749.925	1917522.107
Dipivefrin	746915.6603	482499.1316	987742.1127	1065289.379	590532.4102	409717.8906	373124.3865	345821.4618	520627.6998	293794.3546	621844.8995	1902986.384	518332.5986	391673.5329	500199.2843	386627.6289	889240.7436	1868167.207	313418.1359	322910.8403	484747.9705	509579.637	978617.8344	368236.3217	619108.3216	675297.4584	585002.1874	292507.8596	1448170.8	809173.5766	9844259.753	8922671.047	5419694.47	3921103.215	3599415.738	2327002.945	9475942.448	9423122.244	7069770.377	5534058.288	50416.27635	77918.97135	54715.9895	58970.08473	52215.94164	587633.8197	587633.8197	356120.2624	316450.6689	290926.5651
deoxyhypusine	1077263.932	1004770.888	2767521.06	2900968.236	1940886.7	1579657.845	2545982.787	2369397.599	3383487.308	2586761.719	2080053.478	2135840.308	1569844.784	1528507.113	4695268.155	3855282.219	1790233.229	1605569.305	2915676.428	2057055.361	2675250.172	2424736.533	1814502.128	1725581.161	2710624.813	2943220.58	1401362.392	1324619.325	2469343.714	2794616.636	4210169.904	4299076.112	3580710.893	4107119.783	8759186.808	10259272.2	5196749.151	4512210.276	8326136.953	8694786.779	48989.29345	55935.87544	54703.37932	52077.80461	52297.20356	1395433.341	1378801.858	1264664.33	1272983.214	1287405.926
3,4-Methylenedioxyamphetamine	1863232.553	1396570.363	1723303.626	1809748.388	1725048.447	1200556.857	978471.0915	803573.4853	1552697.449	1129921.239	441227.5533	436495.5714	1087722.192	584408.0291	1350180.674	1280927.627	2901648.462	2569605.509	1282195.605	1222762.669	821226.6786	642336.2219	1986951.341	1520920.328	1391334.919	1342442.172	534449.4681	802264.1416	1128307.042	1066634.429	4775204.097	4757883.59	2560446.139	3058570.759	12307253.32	10220158.53	1376526.894	1506821.812	7151280.86	6255266.058	38400.90986	39831.25665	103223.5007	34501.31659	36076.03107	1221086.807	1180325.903	1260078.009	1219336.618	1250436.204
Naltrexone	285280.462	314081.0611	2397732.904	2558990.481	375018.2562	193062.806	307558.3819	414099.2626	635072.9097	637832.4674	439687.7176	138051.9816	1774493.098	1680721.46	289368.2325	208936.1287	258669.6175	490854.3373	284234.0268	436389.5544	1737401.03	1397756.806	490046.2619	383038.1702	2801642.441	2603223.457	80068.04844	298888.4207	3194267.55	2778134.27	10267644.66	9583176.05	2211590.496	2181069.809	7465411.988	7252428.558	708007.1446	629573.8322	969175.5288	835696.9724	40509.46796	181377.4137	156615.4718	208619.4212	200918.1445	590966.0035	569510.1092	559275.9606	646544.5915	597285.8832
R-Soterenol	875733.3251	850627.6981	700993.3119	647303.5004	983290.4433	827284.7244	632227.5763	479333.3492	837462.9185	802879.0034	1186025.899	880280.0822	774397.2947	717774.5559	484585.9267	498139.7542	2426313.914	2435527.814	494630.5878	564897.7497	542433.0046	375042.1962	1371256.327	1219638.161	663026.9484	691250.4254	481243.5412	592239.5936	916672.356	672862.8187	6453922.63	6750028.268	10505350.25	9713892.772	2966703.874	2933076.325	9242333.921	8162025.953	3620565.138	3298376.313	29072.02156	34144.59782	35235.94441	32339.21422	30145.00404	806964.9759	800433.6667	825155.1454	832044.4904	837742.4043
5-hydroxyindole acetaldehyde	830595.326	1058437.995	1000478.991	1749131.305	889353.7211	874882.0433	1023780.127	1254399.278	1506712.689	1338557.281	1430432.037	1733548.526	656613.2104	795785.2717	1272772.744	1516243.284	1897861.605	1741516.443	2015813.472	2212286.387	879596.4357	1046625.434	1269337.629	1585449.935	1554199.659	2049140.179	2524841.521	3261123.487	3643989.023	3454154.23	10423124.44	9585177.523	3730857.778	3781328.038	837078.9211	911941.4309	2613220.058	3054662.868	917563.7382	922186.5922	78115.93784	113056.867	61841.86107	210351.2509	59726.68077	7528067.906	7347588.427	7695305.245	7284966.099	8056559.5
Folic acid	5246917.397	4938630.436	6376959.394	5915656.151	3221261.754	3118809.363	4156515.768	4024132.066	5521515.762	4479559.016	3144030.545	3014603.461	5240939.72	4693205.609	4921918.958	4735888.34	2487181.692	2519319.642	5240658.811	4883786.436	6211512.407	6028390.31	4785817.962	3891693.5	9108068.662	9082129.818	2832895.215	3142388.064	2844585.698	2528509.716	5395884.422	5043528.744	2217542.521	1805421.942	2160706.924	1517998.363	4132052.161	3708424.541	11447643.08	10757135.45	62805.11221	54551.63376	77050.82997	56438.18161	58664.97959	2744187.432	2622914.162	2777160.877	2958045.488	2968179.323
cartazolate	2071867.265	1586106.176	2096024.792	2778867.384	2529751.15	2148773.951	2691589.648	1818045.231	3489297.79	3052342.433	2017620.886	1568233.468	1664151.03	1538162.961	2455619.885	2057334.301	2257888.76	2043572.846	3665377.7	2528658.19	2092372.538	1816316.261	2490386.031	2190351.372	4230441.16	3161219.481	1126862.48	1828117.138	2258412.745	1948629.217	10163989.63	8253011.797	4470941.15	5254700.574	6695185.46	9179714.462	9074255.167	7064646.947	8637585.219	6136116.617	89250.41521	39731.04704	52249.8721	41455.46478	77321.76229	1388665.374	1491706.074	1560801.882	1242419.119	1367385.643
lys-leu	1632901.714	1272894.929	1626045.86	1724205.299	2382248.661	2118446.789	1316775.098	1296279.211	1869662.982	628001.9727	11337479.08	4268356.067	1555511.803	712014.8963	1437915.308	900825.1037	2029027.977	1908285.546	673107.0869	419949.0606	1218973.093	652828.4676	2550263.919	1321910.47	2186679.126	1911056.418	2746864.449	2037709.299	959191.1185	475981.4432	866315.6436	816987.971	6883677.426	6563281.188	277896.7073	306583.4445	2400215.841	1695748.958	1642967.033	1387442.724	74013.72629	89738.34461	78411.29851	80960.375	77217.27736	277820.6701	195042.2209	266793.6791	481183.8285	470865.8868
Dolichotheline	2277424.751	2123483.335	4613501.563	4285013.683	1257041.551	1164844.158	2562118.869	2310301.524	4503013.297	3326663.718	705855.2273	569633.3349	2093411.919	1692593.151	1675623.029	1484864.614	838149.7471	735884.7953	2093501.394	1783568.481	2933882.483	2465563.064	1604805.269	1356160.404	2155159.93	2330322.465	1143575.569	1225339.319	2795819.432	2310061.394	10326223.65	9732233.497	428847.3317	403117.8471	458636.8174	5399032.63	494436.3096	468443.8596	594535.1928	579742.7662	29650.22622	31881.77782	35207.53424	30574.09558	29369.95136	852970.604	856388.6949	827945.8651	705721.3606	822264.9677
N-pentylpantothenamide	1582167.72	1310289.069	4890345.611	4612869.483	3928779.247	5817389.459	3582588.703	2277738.088	4663830.781	1229081.956	2304334.726	1172005.323	4511504.53	2552535.374	3260723.145	1209608.861	2058142.364	1196202.069	2792380.264	1856905.409	3321943.729	2316259.467	1613132.549	866092.4498	6331809.9	5816771.365	4124286.057	3436864.972	2290861.445	1411047.992	3251830.02	5814549.427	9779731.533	9870327.236	590052.3469	332488.0676	4247893.829	5941968.771	3563828.31	2445542.938	80917.16991	107530.5497	83856.41938	93341.5204	86544.33766	776818.4871	923975.8036	696498.7009	840218.3412	349664.7971
MI5550000	588014.0342	376413.2398	161602.5121	231165.2737	421620.9618	429352.8661	190207.7133	177897.2006	239994.705	208520.3968	596563.3346	566369.6293	288677.5784	237306.6608	184061.1385	212702.9413	958325.3841	1138537.499	195601.6708	191162.4311	200269.9804	172435.9918	453109.137	284290.5081	207522.2361	217319.8651	215731.3577	210354.6932	1831901.858	1517888.867	9750981.437	8955698.012	1528150.038	1409152.095	472405.1293	486656.1493	388951.3693	301663.1025	375326.6744	381312.3026	81248.39792	79822.79985	105785.0594	82358.50868	83824.09111	417382.7935	454459.9682	559529.8873	452685.9839	466505.7832
6,7,9-Trihydroxy-3,6,9-trimethyl-3a,4,5,6,7,8,9,9b-octahydroazuleno[4,5-b]furan-2(3H)-one	4121134.118	3946531.02	4297669.963	4194524.953	5564598.324	5256201.802	5140415.163	4257627.826	2775163.72	3009689.048	7994452.782	7901509.45	5502284.218	5146874.878	1081250.406	1171260.655	10018161.18	9086447.619	3861053.383	3242916.27	3306964.822	2947008.503	1789215.788	1570665.005	7828382.345	7662401.083	1522628.388	1415686.306	2061189.115	1976580.032	8732986.28	8689557.061	1788419.022	1618077.712	3013940.132	2804895.547	2219490.995	583167.8974	1898169.429	1392803.745	735222.5812	41901.63368	629636.9421	672563.3102	672545.8671	1343158.234	1203366.742	1309271.975	1524562.894	1532529.607
Talarozole	450770.9801	243236.061	654560.2182	603454.9902	241597.5825	387662.9892	440166.879	312545.9353	906301.7444	831942.4052	322055.3565	974667.7321	272918.0279	236975.3717	765435.447	446206.2871	663108.5358	333036.7421	380311.8679	358046.5009	901379.7111	684396.7564	577297.1635	365129.4805	302654.4889	761235.6508	274380.6008	285278.0748	736139.5489	813812.3065	7935701.255	6771020.83	5842805.942	5469684.945	5239734.011	5580027.748	7592785.095	7414649.782	4998294.577	3583293.837	30049.51313	91120.93193	26853.43197	50831.34259	36485.97439	556722.4561	449582.4316	287631.5813	437327.1796	365686.8339
3165	1897728.551	923658.9428	1617889.307	1598450.693	2032446.518	2243842.053	1602295.339	1236774.433	2968318.331	2952297.781	4064156.225	3234525.131	2081441.168	2126381.468	1663207.702	1774058.658	3433084.118	2767780.275	2557756.313	2759419.899	1486595.891	1170227.845	2238396.505	1188079.56	3199398.803	3118036.473	1319427.937	1430939.074	2005538.95	2105829.719	10263606.85	10991264.42	6063561.892	5878393.809	5982595.147	7527364.885	8181519.604	8074784.431	6131348.554	7254953.453	244085.4214	132556.0518	227130.2984	300462.6212	283385.8552	1332437.691	1537035.945	1742272.481	1683977.626	1443018.159
(2E,4E,7Z)-2,4,7-Decatrienal	1397113.892	1328569.162	1486490.003	1251704.524	2499364.898	1989826.403	1965431.43	1644454.855	1008002.479	886109.4733	9980864.925	9306519.114	2692176.548	2828517.519	636497.182	578708.0826	3328500.776	7362439.055	997578.5618	1188239.543	2013212.431	1390037.424	530315.8794	653039.7894	9851018.395	4062353.76	1217163.742	1488355.213	379963.2796	368252.155	1571903.818	1721946.658	2323833.458	2450840.109	2896806.669	2964439.098	1094277.701	780862.0304	9204992.735	8635771.275	334156.1934	377407.9652	413869.3079	587626.7321	381966.9396	3922437.874	4082044.622	4415835.609	2575867.402	4120106.833
UNII:6S7S02945H	3334746.736	2920952.012	928839.0148	736971.8602	5233617.736	4241338.296	805346.2783	707458.7559	2816602.077	2256687.347	3894990.486	3451622.725	2122768.959	1733245.123	1196186.313	1018180.715	3174558.049	2920132.04	10703138.22	9366041.738	526750.8846	441708.5013	620366.3587	526110.6272	3320700.314	3063543.312	954622.8213	988880.507	140258.6083	107801.5498	378336.6941	459232.2079	980378.5904	842689.9035	1811136.333	1904234.357	5499319.375	5138203.339	2815528.792	2484028.401	30496.16542	36074.40924	38348.53967	32203.84444	29961.70286	508782.5873	530635.1792	546560.8212	530559.5148	501558.4927
Nandrolone	874531.6058	916596.1989	540565.0344	513759.8878	1127033.991	1227783.039	448901.3376	244625.2681	801216.0411	795142.9785	2173240.595	1978102.57	483663.0427	609394.873	440789.2745	365182.6805	485142.5542	862977.9837	388983.5774	452351.831	567893.2312	471687.7939	394204.6298	485997.5022	698878.7944	614830.1975	928471.4381	773152.5719	1763351.013	1260687.441	9644691.006	9783846.834	1181999.373	998196.2066	1265289.194	1538529.286	1847884.887	1479897.191	990616.6863	1114354.091	141866.5365	76390.46695	160451.8705	80176.26654	68569.78728	610410.5038	535579.0556	399430.0588	464779.3016	571301.1091
L-Cysteinylglycine disulfide	1811721.166	1629275.73	6773815.213	6224830.2	2248319.454	2380877.73	2183026.74	2819385.433	11185845.41	9516606.581	1911174.558	1636195.643	2784068.09	2117752.448	3655852.673	3148857.824	1864201.965	2186650.385	8196122.195	1527670.357	2609784.364	2115103.602	1030515.164	986870.4657	8667472.887	9077513.108	1717454.402	1652207.309	5886189.588	4896674.329	5700605.197	5672661.247	3180525.694	3467444.85	4167673.221	6995744.732	3386431.773	3176871.182	2987661.828	6302914.866	30667.95065	25877.84301	41425.80685	28443.0004	29556.94691	1814850.821	1632758.589	1766903.35	1978205.851	2055518.103
cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol	5393016.049	3870706.376	2989925.044	2479970.007	2625102.315	1941676.197	6490918.711	6561986.778	2434531.898	2106799.333	8351920.841	6063954.21	5040645.135	7076959.044	808424.0124	693967.901	8827770.051	8425549.061	3096813.201	2723261.562	3540304.951	3512823.076	796038.4969	741708.1209	9768908.812	9314693.276	450711.6793	358840.1916	2247357.19	1887617.613	2682729.063	1933475.157	1762460.991	1644797.718	531217.6837	337156.4772	1968661.179	1516102.107	2414322.03	2350295.693	863010.0973	907875.1024	844984.7591	962411.7255	36241.12467	1041615.742	1020376.31	1091298.769	1004680.211	1131428.146
2-Hydroxy-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine	348082.015	400197.225	153325.9274	341459.9069	522376.3723	388489.7335	95115.65204	89439.48435	132827.2119	107594.448	660085.5404	604539.396	93645.18529	254219.6737	111813.1809	87838.29098	685093.9559	695049.3134	102339.7171	180424.8031	143654.7815	90484.78446	348667.6525	224345.0345	123867.3126	129411.6211	339217.4442	320611.1584	761992.1972	772644.9024	9717359.683	9313000.109	1652673.706	1371985.072	852661.6947	1112965.91	551739.6276	318280.3032	540447.9238	443234.7701	44821.92817	68881.21885	54548.34543	48694.22437	44661.22813	488619.4712	526906.5617	588581.5192	549513.1918	503859.6702
(±)-Equol	537241.7035	459763.9177	490783.9373	356214.5715	2449566.74	2123749.85	606326.0909	478369.0115	157606.1641	163620.9067	1162250.298	984988.7462	287561.1783	250307.1916	217718.0428	222808.5926	2195090.509	1517250.92	66364.38617	169110.1866	230738.2131	106819.9465	231088.7021	210189.0066	1290213.36	945425.6469	502503.5927	324393.6899	240064.4942	160957.9092	9472684.76	8097454.862	949257.8652	868573.4896	254097.9776	388967.9919	713429.365	525876.6551	273654.863	383810.7574	63818.10951	55186.91368	65643.43346	54317.02534	61409.30177	327841.2899	282605.6841	250830.6616	265151.115	349595.2378
N-Nonanoylglycine	5530171.712	5310228.493	4252291.253	3752643.906	3873752	3523146.231	4877013.084	4684076.81	4519218.401	4910118.783	2775025.216	2794943.521	3255740.468	3039546.799	3135676.672	2832660.788	6652141.928	6048135.565	2646790.611	2540912.689	4536397.7	4835773.828	5754063.208	4657516.344	4435602.947	4838701.293	3673939.803	3674794.84	9888466.088	8742256.772	4655302.703	4456135.48	2377525.343	2247792.203	2968663.108	3358926.53	2659872.321	2536518.608	2216795.018	2435920.857	1531232.007	1438176.513	1488890.995	1547312.522	1478250.144	3421994.107	3428235.214	3352594.697	3405157.486	3336117.225
riboprine	499762.0786	864111.0237	592410.8733	311595.0055	1219810.815	1257205.865	1130816.916	338096.7481	2064270.875	621832.9743	790748.5932	839077.3561	554084.0603	282858.538	543704.251	193145.0209	1011451.489	377905.0384	707597.2162	917652.1795	1090090.696	779056.9695	576838.7656	640948.2117	789594.0201	647549.6342	1035986.771	389623.6173	1102070.628	908013.1434	3890419.371	2646497.587	5264558.468	5375394.643	3488675.847	3979042.457	10736719.44	9802760.636	3791063.433	5577085.701	200687.8204	194395.171	225397.2921	219631.4308	198173.0692	417136.2268	560813.2756	728732.1431	310505.3051	449437.3217
(3aR,4aS,5R,6S,8S,9aR)-5,6-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one	494243.5199	413633.8307	1194748.972	1208858.397	972533.2316	746563.7518	964481.9116	1070343.516	1606510.472	1157958.4	457772.8092	665106.6946	769234.6475	1121591.015	1218931.668	958888.9412	666279.4769	812683.2323	1082448.759	1066317.671	905575.4899	879851.4197	592193.5538	578874.2851	1634038.782	1095759.908	1079597.097	1092393.543	2888037.431	2619802.096	9228885.507	9019077.89	8268144.826	10058249.59	7761406.986	8845788.978	4550991.131	7253458.373	3498641.277	3589676.6	37398.99278	506819.0421	451345.3859	525388.9423	522138.0308	872461.8985	856796.0259	869967.2722	694943.9115	907278.4771
1794967	708165.2676	691227.9441	1586215.439	1502133.611	1993059.897	1559810.915	1292634.112	1201993.309	1667218.601	1448006.687	1042493.166	775645.6627	1392698.228	1222314.916	1082845.205	895359.3931	928918.7024	674753.7606	1276959.584	1064554.689	1688171.386	1276671.866	1161295.709	937483.6991	1589259.199	1598856.282	1564733.995	1527865.875	1444694.821	1275843.577	8932044.891	8147172.008	10134449.26	8961761.845	9272513.948	8863829.032	6523723.522	5338508.946	8729984.037	7621062.919	34604.86257	39645.61884	49989.01836	38477.9505	34533.60832	1052468.766	1080749.63	1040760.554	1098847.835	985834.3888
3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine	5779396.578	6084911.52	4950917.529	5806053.244	5498526.373	4370213.419	6211282.587	6347029.61	9772359.739	7721513.577	2858324.695	3011272.055	3811091.983	3588913.648	3110737.497	2739248.036	4830637.003	5113985.255	4538900.099	4437918.594	9471117.323	8160461.969	8986765.958	8654599.581	6882717.099	7031259.37	7323355.548	6944449.101	8796218.336	7862215.817	5506812.332	2880409.666	4887348.313	3897501.896	2321674.058	2916561.893	2732403.48	2568219.014	2535942.99	2033780.995	3248391.557	4435002.172	3611620.592	3360851.897	3527511.92	4868019.301	4507972.431	4179721.679	4475466.704	4919927.625
N-(4-Oxobutyl)-L-glutamine	752420.0974	568112.5654	1382842.854	1346480.045	820431.6678	526279.9443	521853.5914	547452.6107	643113.0189	650130.3578	1129135.907	346285.4299	639748.0023	551061.4451	607646.5175	752137.7236	319580.7746	359054.6232	499834.3499	632170.7126	1503150.744	693999.3409	673771.0015	636439.4228	892296.8768	947893.3544	396249.1675	887248.6581	1323780.346	1046368.728	3223841.887	2474909.949	1033431.552	1024630.32	10900898.97	9086190.577	2117805.098	2085253.763	2465676.287	2914336.304	246705.9433	168186.9262	127422.9539	110677.3102	150892.3491	484774.0468	564673.1946	509740.873	393026.7088	385878.2073
Inspra	271386.9928	1068379.263	3772246.462	3500512.458	1372212.074	984719.522	2339598.09	2187227.675	299708.1573	2055524.71	145350.6327	1169409.799	1839226.89	1528763.52	2340057.13	1653173.55	1269227.675	1540787.152	1571606.563	1558855.847	2713162.319	2507584.254	167005.8341	1046708.156	300391.2111	2401260.511	131617.9857	1289806.915	4736836.53	3830590.928	8393128.258	9304330.275	6669138.737	5578609.489	9423524.84	7725444.54	7976954.946	7161197.786	9502401.239	9155413.248	36920.44749	29302.3353	47126.43786	31303.18118	34003.64454	1480151.871	1387225.531	1614512.013	1596940.697	1730822.132
testolic acid	1715941.467	1618066.623	573252.9712	680752.1922	3901693.826	3247804.767	2498114.806	2140357.813	1264974.713	1121669.669	3640267.186	3250570.744	3381429.165	3054519.275	273879.624	57919.92808	9348004.054	8672173.608	871862.386	639707.6016	1444784.113	1235677.221	593832.8522	544200.6893	3756835.695	3635860.956	486835.762	463082.2663	613413.1917	525473.5364	318908.0128	297662.5788	262627.4963	169427.0353	589809.6413	570996.0885	217270.9228	202438.8582	621457.5852	565442.979	160930.0628	101651.4491	208455.4695	64530.52386	180645.3184	577398.6268	590903.5467	594113.5146	593946.1177	566218.7746
N-Acetyl-L-phenylalanine	1270910.744	1293840.403	1401097.835	1263356.418	965267.0613	919458.7723	1227095.193	683302.1484	1569587.098	1203252.771	970089.6077	763265.3807	735639.4361	745077.7783	2191298.517	1843871.398	1547592.127	1516033.823	777471.0227	785830.0871	833447.1723	531301.1348	1259101.41	910041.859	1412999.596	1499579.849	471443.3356	581487.8856	1471415.823	1196776.855	9115187.529	8960996.894	2448266.243	2314359.681	3316567.416	3927322.579	4239694.23	4152206.622	5282909.435	6445827.737	34352.60406	117577.2266	163832.34	30437.73192	66755.54572	881252.5623	888245.6652	1149145.534	936297.5816	1092992.685
Tocainide	1375118.053	1172814.665	1363593.376	1469824.767	258162.5561	241856.2408	1761671.245	1739614.441	404007.0045	410434.95	619896.2804	305263.6736	1312818.756	1009469.922	1487315.581	1266003.363	1830100.667	1864405.99	381274.6396	408002.0706	1212654.536	1122626.353	683474.4721	520226.3821	378561.4425	420819.2484	276619.5929	265789.8054	1511041.82	1201602.782	386761.2061	372994.3779	9681248.68	8844209.169	3542948.429	452735.175	309910.639	4050635.209	2023163.028	916701.3639	38464.74199	54901.08902	68414.85435	36170.35223	36312.26118	948199.246	934039.5128	731192.4544	860777.3794	778122.4754
Resorcinol diglycidyl ether	5260285.137	4558826.965	4243103.553	3462064.877	2892749.808	4534441.275	3905447.585	2501097.688	10312863.01	9914961.838	1080618.401	891342.4837	1021760.311	1064145.897	2783831.548	1723424.41	2268140.379	3852316.956	4070295.838	1602254.188	5513561.162	3089751.855	4220975.119	3707469.049	8645696.672	8240247.287	4971777.825	5236167.403	7682548.999	5029861.324	5756140.93	6409386.25	5655588.124	4845901.917	10047734.82	10132806.66	7647908.664	7275220.523	5282278.394	3837105.28	211628.7935	176574.9949	213340.1562	187018.936	171019.8997	1844844.77	1818015.943	1685822.344	1637020.055	1782277.719
YLK	3251495.171	2830010.177	187646.423	182949.5056	8608423.559	7376503.031	5968271.912	6080305.554	166703.6233	258815.7372	8021878.835	6577661.41	2854481.222	2691587.444	147180.2969	122521.7552	3306108.359	3496455.361	340360.1481	203516.8383	8505803.413	7395959.832	2254635.507	1767044.234	793512.7162	689930.1455	5937256.826	5768429.106	170586.7534	148627.7477	1631586.251	845511.7811	2938976.995	2995638.483	9873936.181	8621634.4	4222322.801	3059603.165	677345.3662	734282.436	36451.92149	31648.39525	49013.24308	38106.84988	35512.43397	1605458.439	1592035.193	1583766.215	1455985.072	1630476.14
LT9970000	773502.7014	774909.7827	242953.7919	243006.1726	914523.3574	748395.8951	451447.5738	379780.4438	2304028.916	2062868.289	1072197.562	966927.3787	175157.2791	181177.1845	513710.6687	457991.5117	2882592.134	2517886.569	1489633.163	1356524.11	173422.2268	156003.833	1744106.548	1589946.189	914328.5555	791556.9206	842096.2066	931131.6403	659252.7222	610876.0563	9322574.443	8806102.219	8090581.74	7526676.08	1942759.323	1739431.517	7567336.29	7172706.889	2169340.342	1988684.14	49083.8241	63390.31372	51950.10164	57789.86085	54240.83804	815145.0373	936703.4901	1088319.932	803880.8506	844114.89
Leonurine	398681.0512	506152.1392	665617.8044	580670.5995	390912.1397	369064.3145	582016.7419	555324.5097	716984.9538	630644.4534	270020.4721	254295.4057	414408.023	384853.8571	492920.8991	445352.6633	981799.2621	322824.4453	582790.6587	540054.2521	428478.927	387204.5494	472410.301	377396.8505	693280.9944	930000.8808	353758.0367	348634.1135	265769.2785	1121051.745	2103147.272	1685564.775	1085861.369	479770.2211	5618355.977	2224122.958	561736.8641	807767.0716	14183188.87	1314292.545	120001.849	145411.1709	331548.0231	136554.2781	305368.7559	712702.2443	443670.6711	319187.3681	712702.2443	382421.1312
Formylkynurenine	5023467.161	4720519.383	4151624.431	4445879.52	4926736.667	4137373.925	4327993.859	4091111.005	4932283.613	3320199.163	4725967.663	3988125.335	5115920.488	3811020.439	3916628.957	3377143.926	3858584.382	3650170.059	3814297.934	3468829.97	4667451.808	5034525.367	4435172.647	4750783.491	5667887.608	5386159.619	3590502.888	3552757.109	3633795.222	3763837.525	9394802.16	8924076.044	5420076.296	8376684.714	7511765.208	6990466.109	6008983.603	5856184.75	8423411.193	7567147.256	211788.3999	237680.8112	208098.5027	219040.8733	218289.9753	5690417.147	5620192.371	5326843.352	5460631.26	5396953.952
Hexyl 2-furoate	960843.9747	1207200.304	1220393.187	899719.4807	955344.6179	1084137.698	1218989.846	768722.9304	1830662.409	1599540.491	2940446.576	1141266.476	1662552.905	5150913.869	1451062.929	1010420.914	1723439.603	1012218.382	1172483.279	1201702.887	2212309.888	1382984.657	2297862.639	2120433.466	1423457.401	2168983.955	2173531.196	2022871.903	1376462.181	1114254.503	4004282.6	2646093.956	3031270.779	2647778.276	3674164.767	4309308.719	3467507.11	3636084.72	8544393.928	2746259.725	429650.0495	604928.8962	429956.2958	763253.7911	1140718.603	1223732.266	1336038.289	1361518.09	914164.6686	1084554.355
Ethyl-3-thiopropionate	7628683.18	7851883.231	3041489.248	2651185.362	5590975.275	5962382.255	3551836.187	4359274.879	3545359.568	4224244.848	4170572.593	5052987.771	4984148.978	5136824.339	4902748.941	5352227.725	4276948.103	4935641.368	3928042.464	4570610.4	3578379.924	3916543.756	8404248.32	9077037.661	6679736.344	4568141.659	9255236.688	8411069.212	2535444.583	3664370.21	1026367.804	1868831.767	5426798.702	5989689.513	3021550.95	1040892.031	992375.1398	6417627.555	2089924.273	1654572.872	53708.76226	50371.24219	100975.2698	70634.06065	79480.15314	8966762.113	8663495.669	8996841.883	8743061.436	9586716.823
6,9a-Dihydroxy-4-methoxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one	2416894.737	676083.5977	857025.7127	996439.607	1137120.66	1148031.049	2108895.685	2190558.062	3197624.367	2980047.469	3158738.14	2896746.055	818067.1314	626993.1813	2072741.639	1940074.918	2815429.579	2523190.54	2858418.771	2653246.101	680159.8032	642813.935	443000.3973	2316604.479	3868796.342	1266918.931	1069999.593	1143291.912	368460.4647	2911807.522	4227894.433	4091724.875	3204422.585	2900829.851	4361701.955	4370569.384	5963672.567	9777667.265	3712644.595	3267431.384	42946.11532	50181.31853	394826.257	390100.7529	407139.6217	442682.2763	437129.8048	393707.0204	402010.0815	409043.6839
ML-236C	777841.1359	751689.5252	253191.0633	225626.2602	1849294.058	1655138.882	881306.6286	787207.7031	250259.8253	406405.6303	1329701.997	1411582.215	1836569.085	1756926.42	143659.8856	137683.0149	9266219.721	8076225.37	224615.3683	243514.0906	659619.0037	461128.3125	197388.1794	149673.0459	1686063.866	1343265.713	93075.98378	96118.23132	310676.6758	285720.735	284656.4593	317703.0454	108858.4336	89278.79349	425593.4678	313923.2719	240194.8977	174410.0339	454849.4061	479256.4261	58393.95024	74344.48672	60126.57918	91439.66147	56667.70512	241088.8374	248419.1407	220277.8808	266760.5755	206103.5857
Flossonol	1763234.935	1776475.175	1480108.781	1357252.653	2279994.527	1762825.64	4117600.426	2123497.664	3724908.071	3908662.717	1714381.155	1538134.306	1600737.848	1365696.67	1481606.292	1366554.671	2598486.648	2364119.514	3932814.557	3516216.149	1483892.219	1492563.296	2238270.945	1942141.359	2332158.91	1950649.598	1644063.128	1781462.358	1844427.57	1530139.589	6902904.634	6828290.263	9396825.196	8376044.965	7288797.963	6636202.92	7164868.285	6332306.793	7947438.862	7458471.048	255025.3104	250532.177	210015.387	213227.9019	236135.3996	1107959.288	1184337.07	1596394.394	1236029.37	1427561.935
Dinobuton	2238762.63	2600694.435	6490245.834	6639859.34	3766289.678	3345766.464	3676180.896	3316032.873	7606075.852	6791529.266	2587829.439	2492470.627	3614250.402	3452790.178	3346682.261	2860064.534	1712684.465	1653189.049	2795796.591	2585592.235	5666584.225	5362619.095	3723916.348	2688516.043	7268161.116	6885249.113	3345890.818	3033266.473	6724226.024	5537600.886	8755074.797	9164946.251	6819880.387	6066681.437	7026112.571	5626898.631	4021218.321	2525663.825	2263548.353	4944868.824	34731.84321	33003.44226	44104.08148	32469.92865	32827.51576	2194778.101	2197129.533	2169935.216	2300628.675	2160862.615
4-Hydroxyphenyl hydantoin	2962986.327	2789446.33	8164725.838	8034900.358	2448704.11	2147074.867	3759615.227	3701774.813	1854841.713	3147871.009	2085709.681	1669666.251	3991165.99	3287774.26	7134437.54	6384087.545	2009057.091	2017397.953	4212986.731	3537494.015	3019619.74	2608093.675	1738627.161	1304428.51	2037371.657	1918860.188	2017111.58	2137807.389	5256636.471	4132753.172	5860083.847	6280302.275	3517381.875	3775283.184	9997191.76	10099052.68	6576449.767	5484569.533	6313511.262	6848362.266	38299.46455	40241.11296	50610.3628	34365.06583	35046.51741	1749897.829	1709608.613	1827330.286	1682371.688	1896907.49
3,4,5-Trimethoxyphenyl acetate	5721757.766	5652110.58	7371954.446	8040053.532	4722429.669	4429385.608	4940082.035	4554093.431	9165783.071	8832233.059	2597027.91	2835041.007	2215114.977	2122462.129	3682697.576	3598520.854	3917172.96	3791908.527	2890511.416	2891277.281	5706477.717	4687278.121	5611270.318	5985992.024	8296601.191	8767905.56	4109032.911	4022835.171	9173071.612	7683663.776	6190447	5732274.69	6675096.963	6040675.763	6883306.235	6609420.708	8024363.568	6847573.36	3090955.421	4002537.746	152399.5009	152168.6047	161800.2988	182868.2267	185163.6181	2381188.032	2473471.116	2771615.684	2639636.341	2546993.278
Z-Maleylacetic acid	1620884.137	1607970.649	1049423.719	1307313.131	1060572.97	585032.6105	1784390.915	1617547.897	1476814.423	712181.598	719138.8404	850627.7147	1470295.4	1315913.997	1955006.886	1833198.315	1467416.136	1084237.506	728209.3854	947220.3746	1050511.78	1262463.494	1081894.095	1030607.493	1776253.695	2123566.354	480393.307	471506.2473	1752896.151	1794617.519	9532416.857	8978988.784	1169887.314	1661641.68	2887915.872	2603967.507	2121332.392	1886096.41	5305859.35	5399940.608	227667.1472	164653.2038	256659.3285	258210.8005	223755.8095	796222.9849	860766.7756	997751.626	913566.6206	887048.8439
Pregabalin	917884.3346	476788.559	681108.2982	815853.1715	7419416.805	5591554.801	774136.9891	1023095.601	652346.6655	1041727.235	3413408.836	2872489.646	541537.9612	530026.6963	647098.3731	779630.9001	9249339.105	9144580.601	457528.8508	456052.1375	849935.4435	548174.0058	770187.4683	541563.7168	709233.5159	666970.6324	1856808.125	1927000.488	758492.6218	947966.2918	4108240.731	4516979.301	1720242.902	2016779.447	6534730.904	5098592.379	5655342.776	4458592.082	7320126.104	7248209.609	24551.53454	62509.21912	36794.12092	25365.84691	25050.78235	966710.7981	1044410.922	993491.9223	1214950.997	837015.6268
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate	3577163.091	3182612.468	1579901.591	1334470.413	2364072.584	2065027.851	1931304.296	1796340.341	1899089.578	1594505.389	2235882.691	2009722.299	1459372.709	1315498.644	1087448.206	964347.2928	2431763.273	2203776.126	1966740.168	1763222.197	1657292.706	1465912.829	2021522.329	1654403.003	1926956.532	1862838.986	2225277.74	2062641.733	989280.6391	727699.9154	2770040.533	2362235.345	4910753.492	4572514.619	8600304.148	8344584.831	6962713.958	6326603.897	9704124.955	8777187.022	47385.18652	53817.58645	51056.93205	81103.50504	51120.60383	1284295.607	1274849.899	1131660.525	1257867.9	1159328.161
4-Piol	966949.21	1032360.939	2875654.222	2415420.654	1916644.416	1433706.373	1505216.412	1508241.85	2842479.051	2392707.172	1028445.265	880006.8933	2389197.448	1849834.516	1616749.809	1114398.385	736304.1114	1246453.652	1736692.302	1639055.957	4816918.349	3287383.859	4553565.279	2755508.553	2291502.793	2128951.863	1531970.521	2023297.248	5498178.135	4369504.85	9325552.232	8603394.085	3197948.562	2917007.526	3808717.387	3970632.972	3638742.682	3936191.752	4624244.52	1369055.588	218410.4903	159230.3479	236971.5462	144347.0225	175885.0848	1059808.053	1115782.897	1158979.795	915195.2781	1041579.77
Heptadec-1,7,9-trien-11,13,15-triyne	2851914.35	2774299.015	5905773.162	5024428.828	1407154.269	1299118.787	2476370.705	2591530.872	6831830.727	4261215.092	1903041.559	1679044.908	2295558.266	2030038.064	9316709.099	7905250.54	2143296.125	1642349.747	4883895.359	4406583.332	2148834.629	2044490.136	2875885.418	2066720.653	3966851.781	3592135.358	1343963.171	1220594.505	3633992.047	3549785.211	3608375.207	3282156.264	4940123.913	4531355.303	7909195.629	7575294.235	4005559.956	3417398.216	6652350.533	6585242.345	48110.83502	47363.14848	63794.73874	44215.009	61753.10789	1578754.222	1569063.585	1394099	1531163.99	1404466.981
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine	5165732.091	4091027.143	4076443.902	3154886.944	4633267.876	3345143.744	5081815.092	4131795.022	4603148.18	3138564.106	5162525.652	4398316.45	2827773.356	1854405.009	732466.4481	655468.9464	1956089.098	1884739.06	1064349.705	955836.7742	5692420.303	4104674.836	3666285.748	2752745.422	9321580.822	8379292.602	3936402.438	4868275.057	3639348.538	3195984.119	979532.9098	809387.7936	907884.445	636840.2283	2440172.768	1324219.413	798712.0279	1362044.369	2196990.749	2145075.999	113363.1569	39843.79137	115533.6353	65666.7388	107891.7073	1243274.072	1164229.605	1230580.241	1311711.294	1392405.4
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid	2034172.516	1709914.119	3742526.01	3593740.779	3342685.375	2377804.729	2153738.368	1832285.054	1428199.497	1134507.819	933679.3908	750844.7824	2636154.872	2451433.81	1825617.271	1650407.098	5864537.43	5494808.503	921408.8199	800550.9504	4498482.026	4418181.487	3040377.069	2486431.752	5585238.704	5000992.543	799477.4887	950748.4747	3070913.421	2762500.817	5304160.709	5319840.643	1474232.406	1493232.013	8227763.382	8441139.053	1100236.856	1067822.28	3373253.196	2461361.232	34827.05173	36282.15381	27222.47025	55241.00906	26986.96602	424415.8513	416358.4982	472185.661	410435.1671	495981.6956
Cyclopamine	80175.98604	80632.85896	75941.63745	116143.3122	84195.24808	87135.48862	75614.69136	84344.20232	160800.64	83329.36439	76982.84655	72450.39672	121570.6343	77902.09968	90169.34471	73279.80522	90376.16156	120688.096	79885.24794	75726.07042	85622.74612	217964.2754	76556.51682	79202.75474	77613.84205	82986.97584	80341.52971	103545.209	85052.05923	271178.8307	113255.3681	78470.26079	231415.3641	120234.7391	85992.7549	88040.87795	97160.64335	125161.9878	180291.7666	134646.2772	170231.7834	122144.4569	85246.39471	87238.2615	82770.63852	7927047.173	7789030.373	7406574.302	7324066.641	7807477.552
4-methylocta-2,4,6-trienedial	2751143.145	1184440.705	5116411.041	2257250.725	2425577.51	2547770.984	2445568.785	1842517.093	3490737.614	872391.6246	2701721.687	2014665.276	3652878.636	2033733.473	603745.8114	467353.1234	2371522.168	2193985.815	1082323.162	1620030.873	2203036.904	2407848.643	1240414.974	950643.0987	10236499.36	3959653.646	1228226.189	1765426.424	2256410.307	2087949.719	3417441.469	4349666.447	3032205.319	3269255.959	3057959.388	2296795.923	3305237.733	2079142.262	2797661.833	2815948.127	282199.5315	336760.491	166925.1226	275083.469	299434.2846	651987.6855	877336.9667	1027960.368	709701.6192	574335.3976
METIPRANOLOL	625250.1266	573170.5186	676456.5795	523032.3618	369071.8548	315359.6498	424432.582	383385.5312	1261688.421	1208384.008	907567.199	541773.8639	262209.6104	278608.0204	1215111.425	968364.3375	1539190.176	1541290.571	617808.0492	616450.8864	310603.6974	374090.5767	1130376.222	915972.3053	645702.9625	840739.1186	361098.6575	464462.7073	1133030.341	923474.4037	7975100.77	7346771.986	3417855.98	3383048.892	2522529.085	2292921.769	5158073.346	4663207.228	9527581.811	7510226.632	36817.33893	41786.72386	44611.5516	39406.69255	38906.85681	3934407.029	3838192.466	3633539.845	3801551.203	3838051.588
1-Phenyl-2-hexanone	3253986.451	4506578.503	2351219.277	2218573.647	7212599.891	5483553.99	3464763.836	3192540.892	3329852.737	3220348.386	6075868.044	5451079.57	3407841.255	2975208.233	1340058.316	1161097.534	5041038.333	4739843.999	2443558.616	2242684.185	3228024.43	2854948.275	2233369.089	2047068.219	6046287.11	4917503.714	2721392.867	2663169.788	1027238.594	787851.2508	2040499.096	1602739.354	1465483.011	1316881.653	4193205.392	3931273.662	2830447.736	2672324.467	9608254.091	7578278.932	536618.9538	431606.2338	478153.4874	218432.962	432439.9279	1473251.982	1482238.495	1587081.857	1593817.965	1556110.936
Dihydrokavain	4202004.935	3591176.288	1814299.441	1192769.677	5118364.791	4531501.659	5541953.671	3419904.699	5708879.385	5396758.698	4751788.826	4375110.779	1546110.772	1341931.053	4325753.478	4367372.575	4777389.644	4351866.754	4938553.16	4660503.188	826083.7401	601099.5271	4717584.471	4050024.994	3969989.579	2321305.399	3092100.494	3065566.108	1694200.754	1232608.899	5252927.993	5234287.309	3395239.976	4775434.54	4797306.823	4729241.202	7366795.026	5922338.138	9668279.867	10039695.65	201024.7319	412162.9076	220182.7357	289227.3113	166099.7512	1295892.248	1369060.826	1501408.054	1115524.392	1368436.642
4-phenylbutanic acid-O-sulphate	1419042.063	1262886.742	7372365.795	6935773.058	3751879.957	3414797.791	3015871.824	2649567.816	4027317.736	3865301.847	3514695.402	3157476.349	2830126.628	2613875.252	5591815.979	5369726.124	1318762.996	1122542.262	3406841.859	3218861.546	2870582.536	2490915.013	1048522.746	957433.8394	4924531.66	4817891.323	3132566.458	2996018.18	6864487.631	5811413.031	8637227.307	8038063.924	6594792.867	6217113.519	6663389.765	5847626.371	1775628.51	1767434.532	3084669.593	2991598.453	62624.44735	69729.14876	84970.73534	65114.62929	63102.57788	2014595.365	1968225.24	2068855.667	1960435.673	2147674.92
NP-013210	1239006.933	1161912.55	2013935.474	1506245.542	987703.996	1132168.27	1353043.504	1131297.499	2475270.778	2326044.438	794156.2675	905094.5984	1314249.737	759051.1575	2332876.479	1734536.691	1485963.775	1764872.942	2060060.604	1899449.651	1179072.526	836613.8531	1806623.908	1738298.44	1994926.772	2190542.942	1516687.546	1417574.257	1940927.759	1508143.804	8753511.738	8543029.74	4378558.284	4806086.688	5517817.152	6282287.699	3958341.793	3643261.994	5422534.301	5145770.2	32583.40839	57877.68186	40758.33479	46773.46313	64837.84668	839971.6823	903517.782	936500.8145	876109.3529	808885.5802
6-[(2E,6E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-6-methylhepta-2,6-dien-2-yl]-3-methyl-5,6-dihydro-2H-pyran-2-one	1656323.35	1486840.459	2428094.945	2425306.75	805784.4454	780747.7671	757451.6612	605620.6801	900133.1832	928302.1426	713743.4574	351692.9848	883082.3281	776504.5499	1427657.517	1423160.674	461062.01	391485.1073	955843.9206	905465.066	1157872.918	965703.9845	974967.6983	878656.1519	720539.9102	762456.8691	564815.8642	677094.1824	7750554.592	7027611.689	8574403.691	7850087.641	1316307.86	1154120.127	4140323.303	4960491.856	700356.9708	696876.4189	1337346.127	1483435.684	32623.65306	29979.43812	41301.53629	28661.3968	29155.69443	1067651.241	1042822.66	1133048.516	1083488.249	1162606.516
(+/-)-Tetrabenazine	532542.8901	344765.9766	357732.6275	340059.456	1937689.377	1827249.331	669369.5908	731710.7251	340660.3681	425419.3991	2883819.102	2998300.483	1852384.553	1463882.423	121323.4513	110824.7596	9010142.123	8629657.866	979906.7108	934095.6453	584922.6094	416315.6242	357817.6765	203624.3771	1598786.708	1484866.411	489750.3857	533663.7524	516625.6783	518021.5335	1840381.068	1662820.275	181014.5353	445197.5893	1906249.91	1498072.335	499778.761	251151.3122	384783.6537	926168.3276	27959.6657	32324.75616	32145.66216	29342.9345	27615.59519	309328.4235	327067.7614	409376.1284	419499.1804	376516.4546
3-Carbamoyl-2-phenylpropionic acid	5402624.44	5025602.997	6709227.436	6345726.582	8592389.874	8793766.291	6776861.356	6192443.726	9546508.717	8302348.278	852347.2719	948663.9288	528907.9778	963011.7618	540684.4827	660426.4275	5914803.714	4735528.687	402547.426	1079746.439	7450150.158	6617442.071	5695887.431	4728684.502	6828550.806	6470063.024	6484263.452	6130452.299	8336868.073	7327304.329	4657910.11	4457365.918	7072161.638	7803910.948	4867179.325	5293057.696	6775672.998	5992903.657	1843134.18	1833428.794	200366.3691	139664.4735	197442.0532	155730.1808	162686.6557	1827449.211	1846199.685	1871824.002	2103481.938	1813285.47
PEG n13	2154774.96	2267001.191	1218195.699	1395619.09	1479171.866	1493337.833	1356544.972	1280188.907	1377057.062	1195977.341	1112620.454	1264595.135	1067334.228	908098.6687	1396620.034	1316730.513	1394645.507	1188415.696	1606916.278	1626368.199	1616258.424	1379331.947	1767671.916	1476745.981	1535417.947	1540975.899	1075080.733	1017104.748	2177358.666	1926530.021	7919854.299	7280755.889	4893024.241	4871358.771	6180460.514	6505264.059	6764981.968	5399455.595	8429369.367	7867687.962	715713.9573	642095.7267	692126.0068	697503.8109	606548.9026	1540399.217	1501899.894	1528654.614	1616237.262	1616438.435
ilomastat	3811493.863	3376681.07	1496134.375	1415345.68	5143271.09	4792796.417	2680886.106	2541525.365	6622776.639	5418598.264	3356425.224	2942940.843	1308412.927	1134855.331	3862955.805	3385845.861	4148326.041	3458108.895	6352376.891	5663593.367	1105229.416	871713.925	4728049.489	3928716.974	3313578.357	3163570.972	4029285.408	3943362.223	2175679.191	1762408.306	8667172.587	6946975.641	4285182.692	4250371.293	4221767.65	4283291.188	3445706.351	3171475.948	7721510.802	6922579.962	63712.77891	54964.51687	54718.63191	79057.51136	59841.86134	1639136.736	1639390.809	1653847.824	1806923.35	1637609.501
Sulfurol propionate	812857.4536	682148.6532	2724711.645	2252654.798	2285136.525	1763103.799	1227924.544	925217.7659	1380136.752	1258552.822	753707.4892	773756.7367	1889589.772	1970023.061	459267.6717	445555.9681	669527.7205	618718.1094	961588.2869	890916.1217	2590137.269	2231462.164	692020.0766	629907.5981	2502502.321	2502575.777	987281.9236	1117722.531	2705862.508	1902689.31	6893468.096	6038728.811	3246444.726	2935158.231	10017735.41	8823975.586	3496896.788	3404060.652	3903493.156	3685429.979	188256.1716	122922.9579	278840.8279	160202.9472	192771.1938	901025.1771	1018517.538	1301448.268	1072460.782	1006039.445
NP-001501	1202191.434	1127684.47	1472707.64	1460141.688	1170342.732	1121803.248	693971.6292	540688.4812	1100466.346	1052338.471	2318479.041	2011803.992	858391.284	771455.3157	1258925.231	1027784.373	2980709.61	2931417.373	1075621.611	1016582.093	650930.5001	573299.3009	1219246.811	1031154.635	902761.1012	748570.2586	789622.6794	863380.71	2158728.942	2009941.855	6520374.846	5863553.224	6198601.15	6019096.784	2761983.54	2860242.087	9714470.108	8750212.225	3547001.531	3234933.801	27379.90636	27390.693	49160.2057	27540.669	25433.53803	1037230.752	995268.4217	926982.7169	1129947.095	1003114.524
Cervonoyl ethanolamide	1557113.329	1144357.959	463568.0693	426331.9235	8924563.346	6525407.97	3640114.874	3129940.028	1618643.361	1376747.181	235862.411	146559.2136	1018346.148	833125.6501	133488.8257	94463.12007	521265.7572	566331.3594	293654.3927	183425.1438	4687374.556	3073100.002	7116930.084	4715771.198	3261154.535	2805617.495	4086504.713	3544546.073	347532.8692	465525.5007	412420.9326	414895.2072	71821.49048	138592.9155	1989021.285	1465206.266	599596.6208	480486.9686	930375.1985	758950.3251	120393.4956	85015.74201	130811.174	87799.86143	79235.70756	1437981.091	1407343.613	1317636.597	1522377.889	1375887.729
2-[(5-Hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid	1110996.069	1126992.345	3328261.074	3074856.991	2162939.783	2028499.75	1777667.482	1624725.943	3272050.238	2627898.804	1928979.294	1642219.022	2000853.08	2029243.434	2109822.131	1975605.042	1489880.428	1352614.804	2351112.194	1984823.711	2303285.82	1885883.862	1421610.76	1183516.04	2917134.919	3108726.031	1375513.049	1283585.777	2889352.488	2806764.54	8672851.037	7672043.266	5186304.581	3753101.028	8565257.55	9041508.698	7004901.478	6092120.945	7335022.317	7062293.102	30313.76949	33058.4224	37671.45255	32118.99157	30681.39269	1313651.066	1362758.947	1472527.61	1539171.248	1358616.418
EL9600000	246526.7878	272588.7366	769870.0949	868100.8907	598582.0473	799182.0136	2440613.191	258883.2776	464544.394	678911.2572	1064272.095	940620.3944	2251702.352	2217628.208	354129.5434	2126809.674	363471.1873	349051.6789	255803.0552	2550148.111	1049817.205	799777.93	377863.5285	332841.5919	518734.2124	829315.7395	1258782.86	1003512.669	918433.9523	899906.4655	2835704.146	2589060.037	1834370.091	2196002.974	9160213.085	2671667.804	4049890.813	4245140.598	1724977.598	1074351.019	225836.2201	188739.5511	217172.2176	215759.279	199870.8043	666512.5969	601470.4424	531508.3143	572340.9592	668060.0851
L-Alanyl-L-glutamine	783852.3993	671210.061	1118130.084	1102949.053	970302.6456	808882.7193	1557305.866	1307914.893	2464256.181	1467463.453	894658.9013	716665.2596	1523456.473	1501890.755	970976.9851	960913.1271	886597.7498	757905.5065	1760487.285	1287554.38	1697164.582	1563986.795	1148379.058	1019783.766	1914597.078	1881323.294	719772.515	584024.9437	1272450.46	1269298.522	4942280.807	5061426.44	4449925.444	4229019.807	8056524.543	7965749.84	4473354.64	3727443.604	6063354.364	4789076.98	34829.94661	75954.31477	38024.11987	40810.63323	38828.96602	965536.1062	823545.8738	612370.2292	796387.8953	856294.6314
capuride	311769.0461	440224.8179	725390.3895	728309.6764	352813.9618	277583.2301	323815.9017	331579.8899	361327.7081	256524.1533	358400.7867	220545.567	299148.8749	274445.5735	634836.6501	607850.624	294118.9704	197443.3759	291563.3041	305452.346	411050.2498	529220.1094	325158.144	292477.1353	414390.5949	470831.4894	299952.7467	338438.6425	1780501.007	1439842.835	7927638.263	8710834.663	7061160.129	7014546.336	1484426.053	925265.113	641570.2023	528770.7448	1118381.459	1184630.982	37139.69664	29020.8658	34280.62061	61885.41587	28533.60827	545904.3336	515328.1405	372720.7997	527748.9045	436098.8929
PPK	5159740.775	4342798.844	353374.8844	327643.5151	5668801.645	5067248.282	5787350.703	5826489.69	426237.9805	302313.0198	1984462.904	1874800.017	3776543.814	3975444.741	409228.2257	340785.4439	4910074.144	4972593.478	345281.5259	292087.7033	8846882.468	7348142.922	8172390.112	6396845.436	512640.7716	528533.5523	4998107.247	4918845.658	196036.1986	160749.0322	1392744.625	1266842.051	362590.019	331240.4146	952278.87	1082511.722	758298.1972	646698.9864	1079211.78	932084.8549	32915.60328	36460.53861	40203.52171	36349.75197	34587.01683	587637.1796	569321.4467	660856.2319	633183.7443	699966.3312
Oxindole	1717936.579	1377901.237	2357987.429	1167453.485	2776996.687	2678169.462	3882713.131	4951866.67	7806537.725	5629303.91	2281978.567	2459457.649	2869394.159	795069.9097	2478639.998	1470912.832	1075161.942	1222083.205	16069731.66	11471685.31	4946132.954	3354338.026	737939.7269	2369039.909	1594651.173	2171533.469	2610997.527	3870755.901	2383831.152	6267161.399	10899258.96	6636729.795	10989115.73	14677051.77	69244932.25	41181561.63	8568762.974	18743527.21	12341904.97	12001564.81	3379317.762	86090.58803	1385109.239	161104.1355	444825.2416	3585012.76	2223279.055	2905257.099	3904621.32	31040598.27
4a-Hydroxy-2-methoxy-7,7,8b-trimethyldecahydrocyclopropa[4,5]indeno[5,6-c]furan-5-yl acetate	1521800.527	1321792.648	878347.1121	715813.7648	4064424.417	5621954.188	2508735.735	2335321.615	1093627.127	1160367.356	8310763.783	8195875.88	2100046.499	2001143.419	197258.7339	97862.82479	2054744.07	2131808.881	1166917.814	1056901.963	1757394.713	1319815.436	297799.2927	186486.0435	5708221.091	5583108.912	539824.9934	504599.6466	899064.9534	785214.0303	1736162.795	1617414.918	1155853.145	1173281.307	1235950.753	1404149.483	568221.1879	929475.1137	186751.2109	151059.3271	248004.6274	63251.28078	51915.35433	252679.0258	249346.5292	547913.4234	561842.3843	544276.6697	484196.0848	521805.0432
(1Z)-N-[2-(3-Hydroxy-5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]ethanimidic acid	1248948.123	1365323.082	3903433.653	3607670.564	1886299.179	1784729.43	2030632.445	1630209.573	2037329.369	1714843.895	1112694.13	821394.5238	2935200.356	2692966.771	955471.8512	832428.0733	980230.4164	951652.0856	1494642.086	1329403.089	3980169.541	3414115.337	1335190.466	1090233.241	3729691.865	3678300.954	1034108.623	796510.7214	2565578.756	2195888.117	5185744.173	4596505.464	2691227.449	2363861.804	9178826.924	9174276.697	1872050.923	1895626.637	1427788.12	1537165.104	41390.70876	51223.3231	39656.65609	33749.81768	39992.59504	871950.1351	893679.2208	915752.1841	873546.067	872132.2772
flamenol	2223482.687	2106670.956	5848631.737	6401248.378	7999032.137	7053105.438	4838751.52	5273565.544	2559903.208	2495328.856	3038356.854	2835549.527	6644972.895	6289942.019	4296952.222	4349494.53	1640487.326	1755259.33	2362386.593	2137805.361	5743108.028	4728902.506	2493246.212	2260354.285	4685711.762	3612752.39	3597088.148	3475700.085	5409575.625	3690081.125	3033217.866	3060192.333	4859129.228	4303677.656	8942201.611	9419817.743	2776823.822	2502782.577	2935263.7	2520555.386	413513.332	241099.9797	501599.9626	360620.4672	406831.2013	2387026.234	2259596.303	2254922.081	2233032.771	2513645.161
MFCD00055957	2870493.876	2379541.033	3854756.29	3327299.321	2977467.998	3168273.397	3545916.437	3842458.538	5027285.946	3875013.14	1859134.044	1668916.886	3043401.976	3151202.526	2693605.415	1909418.409	2448730.038	2140837.189	3658811.53	3381272.243	4744404.771	3864685.823	3464080.405	3334877.255	4984394.272	4851012.047	3865120.997	3494125.363	3818714.51	3419787.886	8272746.61	7811696.291	8040262.798	7984682.026	6864859.017	6114645.761	5492862.351	4507716.19	6985761.216	7353781.84	35540.90449	36843.83551	47819.59996	32361.52799	22694.0403	3232847.24	3049271.963	3051691.33	2855711.14	3446614.651
8-Hydroxy-5,8a-dimethyl-3-methylene-3a,4,4a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one	1565641.828	1292517.097	2577994.307	1977802.844	2055351.876	1598468.067	1829104.111	1551507.893	1687533.263	2044947.026	1778452.204	1700318.046	2192909.923	1711815.275	1374162.052	1457450.606	1947020.164	1727217.144	2325239.444	1869875.309	2163616.995	1962718.83	1312450.823	1222147.851	2245908.466	1943960.679	1585393.052	1484285.246	2400695.317	2027978.739	5469122.825	4788508.26	8940808.798	5366296.407	5058632.453	7406419.184	6832679.936	6429532.282	6338886.401	6581070.485	128996.1265	141688.826	115720.1525	155636.646	117817.9758	1347891.613	1383607.219	1386453.681	1344305.799	1319493.779
3-(4-Hydroxy-3-methoxyphenyl)-2-oxiranecarboxylic acid	879487.3666	587919.9968	1624942.56	1664101.783	1023322.834	941833.4066	1110490.72	900299.4677	1820450.132	1501538.208	1143757.058	985607.4718	916716.3412	775924.5392	1264901.143	1125764.096	1043831.619	883814.8913	1493972.398	1252740.231	928254.8724	723644.5801	1003903.62	780035.7253	1789981.757	1661508.021	1199541.831	1143357.956	3119777.411	2641845.621	7926913.439	8392686.24	4453490.153	4172608.647	3700554.489	2175249.964	2984528.415	3239979.486	3269355.07	2729484.056	101278.1524	36138.07981	40988.97691	67320.04866	102710.1264	1253257.92	1281075.621	1399073.468	1234368.091	1336408.796
3-methoxy-4-hydroxyphenylhydracrylic acid	196037.928	179516.8255	164910.4131	112426.4547	2291580.137	2225940.252	103671.8144	92689.31556	116964.3251	153639.1831	8915331.701	7921936.431	88645.54215	146946.3332	148514.8179	235249.7953	237942.4842	150840.3013	140416.9537	151212.9802	173616.57	114611.008	195539.7301	99601.53418	162430.7723	261354.8933	649114.0047	655340.0617	245707.3062	107601.5562	223837.6363	201897.1772	165416.8326	194093.4379	361833.9589	320647.1147	170950.0311	168102.8263	238141.4231	215269.9138	106563.3394	44256.63315	102804.0816	119005.8754	122031.0644	134875.7239	234972.8159	315266.0482	138802.4614	133990.959
Quinolacetic acid	3605230.72	2871645.685	3199627.6	2988331.294	4260792.841	3401017.872	3087228.153	2921753.975	2982887.203	2518298.381	8307376.13	5547748.986	4119504.704	3504850.322	1870849.492	1656737.413	2911596.769	2951578.093	3633521.006	3319653.031	4769448.159	3538053.191	2324515.898	2151278.17	7330945.208	7399857.692	1574316.721	1816388.926	3756914.468	2910039.537	3406320.744	3299917.93	3055675.759	2937701.4	1839357.846	1961901.711	869742.8794	1124614.814	3094688.286	3322317.206	273257.8364	284471.9828	277650.2466	59469.76233	55585.51964	1339093.785	1296397.155	1337281.211	1247161.483	1422940.836
17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~5,9~]nonadeca-5(9),6,10-trien-17-ol	3842470.125	3357061.506	1551929.039	1466755.558	7375718.64	5385000.964	4014065.828	3627160.543	2100231.053	1883025.413	7451214.388	6828450.025	3955724.047	3727222.396	201993.063	369831.5458	6782668.678	6657105.326	1610702.627	1449643.875	3809124.608	2031182.617	712277.9442	653139.8599	6723043.763	6965708.626	1151062.861	869254.2669	594057.1125	197740.1123	708743.436	1124724.983	170485.6064	276159.5165	983593.2585	753743.3763	285627.992	396672.0259	1764964.376	1708021.642	72012.51434	64627.24279	68231.48978	64402.07571	167714.5685	884762.9539	906473.3322	1004284.808	908133.0299	945335.645
Idanpramine	833244.5801	506426.6354	2194293.721	1807005.566	556424.1039	475216.2383	753523.2684	611342.6859	1297088.94	950849.3865	532818.4976	919154.0202	999686.5202	919355.9158	947165.3164	1119512.997	233706.6954	422091.5022	1059793.172	840782.078	1206032.824	1124608.08	440567.1884	280640.7652	1459039.276	1453067.593	351218.9189	325912.5873	1801721.684	1815176.077	4955265.692	1747159.328	2749751.796	2644866.741	9052122.328	6670893.571	3137397.46	3063659.239	8708114.47	9280359.771	47957.54948	41551.48989	57502.9789	44683.09728	45899.91744	1012608.934	1019214.302	1042012.905	1175599.622	1011394.31
(1S)-6-Acetamidooctahydro-1-indolizinyl acetate	2888654.909	3064364.038	1238604.997	1040893.963	4022406.069	3435639.047	2114051.435	1851433.236	2035928.735	1840623.59	6767023.541	6000776.066	3335134.335	3050599.949	317839.8208	260367.6918	2214658.996	2125481.665	1167909.301	969207.7438	3233085.059	2685169.505	560441.0502	540646.6838	8949945.857	8762038.025	1201505.403	1353642.072	616717.7536	566759.7453	566216.3891	497418.7141	486159.6113	399602.2365	541803.4137	554539.9122	443931.1164	385743.5028	1104467.66	1118223.801	33107.72794	61924.9328	35870.72817	38718.05814	36980.56597	839888.032	859984.5685	861423.2459	882288.5711	823119.0858
Methylphenobarbital	986943.7776	830354.1614	1033772.513	1155673.852	2581740.212	2233945.852	1472915.484	1303652.551	1468131.079	1446944.795	2993469.954	3070914.999	1807747.345	1803697.213	857013.2603	763539.3628	3835026.623	3521441.239	1798736.374	1655636.181	1398715.13	1273356.552	754476.8709	660793.8954	1578150.521	1536599.231	820802.5742	818109.3283	1867959.072	1472083.842	8217520.533	7434846.554	8548718.931	8137928.87	6331667.66	6313265.476	6376551.898	5828663.913	6665792.985	6523421.71	35993.40629	52452.2173	41705.62008	39729.98194	37576.87412	1674686.25	1701693.047	1588652.249	1645611.467	1544365.264
3,14-dihydro-15-keto-tetranor Prostaglandin E2	1005638.375	590418.9219	1105967.728	1175617.384	2124979.37	1784878.276	811137.9907	781244.4211	1439543.429	1190498.286	2136426.979	1388455.284	786705.0425	792147.4401	1017007.741	271183.238	692438.7871	605226.8228	864983.0276	1026891.706	485238.1198	458074.3246	722939.2285	752646.372	1831181.141	2008952.635	1451238.489	1587608.595	1618736.179	1362547.598	8404506.438	7227263.806	4858465.859	4125784.029	859284.4661	864552.8357	639346.7639	1119422.546	3509074.754	3372527.713	40813.55719	224640.3498	47944.21183	262763.1401	153178.1085	653337.4572	641824.3178	680377.8261	744178.4037	704671.6876
Timonacic	1235403.839	1102041.079	2742007.214	2120260.455	1088136.133	1180104.935	1857279.327	2056064.159	1755279.893	1185543.137	1921124.149	1534970.902	3255193.523	2854155.675	2102091.985	2995234.285	1773406.413	1810838.114	2323385.177	2421861.125	2262446.151	2636023.045	1577484.286	1392120.718	1885306.416	2103486.036	1334762.56	1081790.472	2864139.827	2377376.449	7744815.112	7823823.239	4472864.194	4106637.673	5907176.66	4652066.353	4270358.528	4026619.738	7603131.555	7208497.83	144664.9334	97311.57593	275593.0168	465585.7344	83651.54223	531300.3708	704661.7434	986867.2096	907814.627	703446.9865
L-Ethionine	229432.887	252923.6477	711159.6599	717090.6416	375410.1408	414322.2634	467481.8752	515315.24	1423505.076	735794.0967	316991.2226	152709.2199	602017.7774	494061.632	542878.1598	224300.9701	347304.2591	204962.8985	359825.7724	281143.079	571119.7365	486583.8999	319412.9237	140592.4357	785886.2024	788436.5328	525033.1848	465180.9894	517517.08	401044.6796	1262137.551	1465226.091	1003243.877	672591.0224	1857773.312	1937925.72	1630244.099	1375559.271	2122257.66	2370744.437	60119.7105	59251.25575	64155.567	44305.4516	47767.45454	7174277.201	6804690.368	7749468.241	6962186.558	8338437.741
casimiroedine	2094863.89	1771417.672	5391468.239	4865527.164	1597360.738	1725301.052	2558161.733	2320671.993	2867035.097	2557575.339	2147306.262	2139919.343	3136446.096	3311262.856	3300614.641	3449059.223	2030537.692	2310400.463	1801255.524	2007427.503	2765006.96	2974544.99	2145309.637	2170224.091	3774633.917	3732813.897	1562965.955	1529945.674	5179411.112	3754683.674	7934276.459	5629531.997	3707749.567	4343214.333	8507845.123	7034046.248	5569526.357	8154320.179	8557667.033	7287968.184	38928.61804	32737.87149	49950.97349	33915.33124	36554.24072	2521912.221	2216615.828	2634188.859	2544290.922	3141246.483
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid	514846.5991	412679.0084	824245.1011	651938.749	1145868.953	669288.4304	520967.2492	510081.5942	758429.069	632802.0665	566181.1027	498494.7154	293206.2553	338621.6475	537556.9861	341905.9666	797035.7693	792923.2305	746897.843	592055.5888	511968.0965	277637.2072	525988.9603	506422.1112	580786.6729	729534.3054	412768.9756	617041.2119	1246293.216	1161688.263	7411253.173	4250768.704	964008.9493	670336.8004	1823441.572	1721825.191	1176622.359	1295917.679	934265.0971	777125.8231	387197.5125	286096.0432	372039.8151	68351.09539	136010.7403	371977.3546	330642.07	809955.3688	310456.8786	444856.2551
7,8-dihydroxykynurenic acid	3391799.512	3028363.172	5001241.644	5294551.612	2470252.12	2162385.267	2380053.82	2286308.907	3317833.858	3214786.076	2237218.388	2490625.616	2934368.021	2539019.135	4739489.493	5276781.294	2900495.912	3060601.073	2674997.352	2797956.321	3887119.01	4194120.651	4599042.321	4401412.962	5417966.569	5139498.683	1949865.805	2176638.919	4791242.144	4374081.289	6441338.664	5547367.428	4053103.856	3702949.072	330871.3763	3458132.013	5814166.441	6043337.731	1768510.443	5630366.457	30662.96355	82992.72476	30050.41538	49191.29589	36656.4368	2964362.399	3265424.689	3818781.677	3599328.138	3867630.051
Tulipalin A	5448384.521	5110855.351	6267235.691	6181778.479	5938926.114	5169174.798	5063414.279	5176490.855	6574551.512	4952156.83	3177273.052	2976516.235	3269193.259	2887752.354	3014076.274	2639719.88	3524541.552	3007529.167	3500731.828	3357544.954	7112748.65	6713090.653	6792834.755	5396290.091	7595178.321	6701516.288	8261030.577	8314851.304	6724490.141	5766622.268	3514435.414	3429685.271	3048837.851	3017050.084	3680656.589	2871146.964	3461089.502	3627592.519	2688323.635	3190761.966	3656347.322	2868511.335	2668234.297	3135235.72	2947692.371	3660882.2	3601231.683	3725999.7	3557654.932	3837035.195
CYCLOTRIDECANOLIDE	192638.8817	182556.3581	220616.0461	194815.9685	307319.834	278105.2049	292785.0019	273175.2567	327022.2318	272246.3168	305669.1588	224782.3765	242248.3358	251827.6361	263064.1771	185962.8933	312970.893	283131.192	256465.4738	216909.6367	329652.6739	290452.1742	235236.4022	182193.844	348515.2539	496037.4305	263369.6927	223220.9954	259452.2398	290813.5683	7866224.865	7665533.878	560511.4838	585409.9677	1789525.637	1443378.97	737722.8066	637722.0031	3034957.479	2393327.613	173636.0599	163404.6143	82412.35805	72504.75691	161513.9785	681000.2787	581155.2458	723869.1213	661908.3516	899573.708
libenzapril	1883283.424	1286702.723	1519182.162	1760626.613	1799896.227	1897205.988	718910.0294	704185.8504	710892.8704	800370.0021	1259581.959	1424323.974	2159294.793	1953686.933	1341361.716	863837.2857	3091791.918	3087769.311	304175.0113	422562.1835	2014525.612	1724959	894903.8779	618243.6745	2126251.623	2228890.536	812487.9847	909796.9277	962347.0724	1184277.748	7386602.102	7139275.983	3638533.815	3914846.342	4110532.543	3687327.955	4879631.397	4073289.236	7097853.055	6501438.422	149930.4321	51360.66449	106757.1105	130319.8876	129504.6121	1362946.907	1593235.716	1479912.754	1412245.233	967886.9905
Hydroferulic acid	2778398.064	2315637.605	3627685.288	2604017.805	1370879.271	1232016.878	2057703.961	1448523.059	6481357.669	3332449.444	4173689.41	5217581.99	4242210.628	2400277.043	4666361.939	3874510.439	3975435.882	4371177.724	2229733.181	2282482.212	3010576.313	2784455.544	2263682.051	2226217.53	6336252.828	3537777.616	1657789.632	2604553.863	6356832.708	4440804.908	4146509.631	4332050.34	2097581.638	1301713.262	3231613.203	6940745.1	1858828.653	1966267.38	1837071.718	1755530.674	76570.00531	205468.2953	1196825.582	46068.63748	210591.1154	2253026.935	2364317.538	1793020.222	1786945.829	1246355.567
NP-001445	1804125.682	1186855.531	963590.98	996608.3337	5296691.535	4440063.207	1664974.826	1953723.173	877752.2064	926515.4474	6731255.662	7001595.592	2389864.27	2403958.8	317540.3754	251354.0303	2802487	2169210.693	1056705.014	775845.5164	1271022.497	846469.7217	258416.9738	1068708.701	2758762.014	2223906.334	1118432.034	918791.862	388708.1516	344630.5157	3061024.875	684453.5737	512564.0595	546161.48	717232.4545	688026.5009	2308882.942	637041.4851	992803.8745	738405.8471	151183.0891	70637.17686	135025.8907	66233.73692	66408.98658	494583.5287	392835.26	332442.1899	346382.224	552190.2391
DPK	1006915.303	733391.3371	1843710.053	1611764.169	387521.9022	428892.4368	1137611.664	1091480.196	1738811.557	1371648.465	1314486.002	1013807.477	1160794.538	1295393.673	1257058.814	1262964.377	881801.2394	688791.2212	1256302.532	1142803.978	1435135.864	1412296.498	867509.9434	719107.5382	2146571.085	2107457.907	431017.4723	577712.9597	1700417.25	1471018.136	7205947.103	8094715.024	4243370.306	4213377.229	6409818.056	5909374.569	5622935.102	4947889.333	5139368.484	5624575.616	50105.98717	59965.49041	56487.64188	52751.46107	50812.33865	949635.4831	952780.6632	1026427.318	1114716.043	1039533.085
ethylbenzoate	2822262.602	2571706.856	5387633.308	5702926.662	1786339.483	1501551.57	2780919.332	3050499.019	2541346.181	1881317.568	2248265.065	1955645.66	3902901.446	2494339.441	1994472.648	1938122.746	2396881.668	2005538.235	2755851.125	2364097.737	3242187.546	2675972.456	1444344.59	1098917.869	6672887.018	7374681.247	1700589.037	1784179.262	3950404.596	2532149.287	2235869.674	2275770.57	1831793.422	1447009.371	3451744.33	3359955.102	2782568.243	2263621.028	2482589.993	2796594.915	812559.9039	656147.8916	876572.6975	49403.86673	791872.9504	1217639.643	1147317.847	1154344.042	1104086.571	1298784.734
Cyclo(leucylprolyl)	1227813.101	879972.0449	2013357.957	1672654.481	685103.2631	1009167.463	530294.8141	841680.5971	1315546.595	547342.6059	423951.4517	368634.0866	730794.5796	1006962.434	739738.2369	566360.9192	847899.2688	1468580.054	821000.4014	293550.9304	1575363.479	1726042.99	696934.4925	956410.9401	3804264.995	833492.0026	973191.5629	873027.2409	1109169.211	1097581.06	3199593.145	3285631.922	1752853.48	1670405.25	4776291.377	7169467.564	1551642.664	1464535.196	2501332.887	2542530.427	78128.30148	104317.9874	150150.0229	85593.58496	115219.1297	503258.7005	297911	514055.2772	503326.9273	507109.4904
1-Tetradecylamine	6842297.041	4442852.501	6881471.006	5575902.321	7489100.438	4420000.579	6433031.686	4031062.008	6735661.839	4067257.931	7037481.112	4388650.418	7821761.953	5409612.923	5409454.276	3618506.947	7829052.065	4456532.03	7089440.192	5305945.693	5128373.888	3341929.345	6744040.111	4707156.396	5680651.854	4610899.789	5879831.685	5292450.834	4066719.672	2657193.732	5663436.461	4469880.951	7024182.646	5774480.803	6623760.853	6132624.578	7270104.047	4768245.225	7451495.16	5473013.999	451010.014	364700.5631	483101.9868	372380.1852	421455.7767	2340218.65	2211381.619	2058981.246	1969264.881	2321691.646
Cinnamaldehyde	393130.3825	321808.5098	810757.4296	715825.1307	706269.2861	701104.7767	443253.665	403707.963	713654.5557	645955.8082	797102.6658	617163.921	607854.1593	434043.5824	429203.2731	346734.1079	1971399.368	2072290.499	357902.8865	351268.1756	1160401.586	1199179.272	713145.6686	700502.4484	937983.0676	912966.0146	943417.3442	845811.2469	1491285.56	1176972.914	7872867.268	6976478.099	4985548.33	4789660.026	5997918.513	5889565.947	5890757.742	5339179.878	4856750.208	4657218.671	66298.13003	72196.95202	34163.19409	117713.4609	73538.15127	5601979.444	5554870.357	5747948.55	5852387.842	5848601.77
NP-014175	3026700.654	2386493.274	1688876.278	1474606.72	6145537.303	4230765.726	3230067.335	2751117.171	3140812.205	1875239.791	1658883.727	1124983.62	4333481.626	2734511.737	116168.4607	197888.798	6482966.609	5524672.242	690894.2031	527023.6363	3505270.291	2984972.605	1536704.251	1084259.047	7260466.417	5640286.335	1046133.752	853102.8386	487623.6754	106575.5757	367683.0213	574299.0249	206053.1346	240600.3556	571284.8704	341759.7698	113236.7903	262023.4754	1529774.342	1323891.913	237516.0828	177349.306	183321.6403	186918.1699	182357.7429	1729697.146	1569650.273	1561147.645	1597433.32	1879116.705
4-Ethylguaiacol	2452654.58	2526648.652	4886375.329	3745220.509	1393739.954	1551866.801	7331435.037	7577480.474	1479067.707	1564966.102	3569834.16	3204654.082	3018065.096	2813423.73	6115147.085	5674316.667	2592596.221	2663952.384	2271953.696	1731803.923	3170724.018	3134571.302	1451867.129	1469363.54	2739997.014	2030643.481	1320870.375	1992901.709	1180124.378	966258.9395	1843896.266	2207107.423	2354067.686	2410299.908	3127227.286	4556957.074	1497155.548	1405018.087	2685193.522	2409662.99	702946.185	744011.9726	654652.414	807064.8733	671813.6176	1581540.796	1100888.734	548390.1909	1290355.691	548390.1909
Cefuroxime axetil	3310472.415	2636532.892	4814430.973	4555151.4	3635552.289	2709277.862	2884790.215	2561561.3	4544525.87	3843173.406	2886095.302	2222336.106	3011502.224	2909712.055	3395373.901	3556670.889	2148483.014	2249886.471	3944663.945	3051034.978	3226395.848	2497923.493	2758118.06	2351229.884	3453913.961	3617579.302	2253160.127	2282270.254	3962886.434	3412007.288	4685478.824	5475669.894	4481497.022	4059524.128	2758918.13	2600245.163	6329316.297	7646862.018	8419141.833	8304681.33	45085.58445	39998.67358	55450.64286	42137.12605	43766.44695	1650121.409	1605822.353	1611176.604	1604401.436	1699443.893
8-Hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0~1,10~.0~4,9~.0~14,16~]heptadecan-6-one	1841376.343	1663378.064	864171.8981	795979.1787	4512765.142	3039887.02	2820765.739	2757676.183	599028.2641	526383.0618	6836582.711	5942278.91	2325935.156	1973664.99	256866.0779	245281.8677	3372089.69	3266788.188	731694.5563	471453.1222	1153190.016	930971.6337	366845.0024	223328.3655	5905139.284	4961086.762	342955.7577	484085.3295	62443.55514	58324.88702	1765035.875	1601684.121	286045.3213	282641.2287	503915.0017	99459.0629	76173.13462	77031.49278	239636.0375	299022.9957	62092.03612	62711.82099	58375.7513	75824.85704	57464.8989	512934.7706	516113.1294	523048.1176	509104.8398	516702.0525
.alpha.-Apocholic acid	785057.2475	173628.9188	121643.9749	141960.7051	400241.191	265228.1918	374090.2847	279398.799	684388.7043	595807.478	159004.2093	95173.39953	169736.1191	176947.4492	90661.86215	206997.8037	202416.1296	180539.8951	172618.8945	131212.6341	210268.7383	169056.0877	1175419.196	858769.5588	531619.9633	443075.314	242142.2418	195845.4281	212233.3668	186898.1611	594833.2595	354598.2246	122848.4261	112938.9603	1030340.394	835708.2484	9003482.449	6860015.596	2151638.585	1528918.602	95225.73748	81829.58378	71668.99837	62010.93766	83505.60774	354207.8792	353392.1489	446005.007	414195.9067	420076.8623
Piceid	190496.0275	181602.7427	348054.0401	388117.1695	326690.3691	636750.9232	147045.954	122598.2278	606028.5796	179023.7393	1547426.579	1430585.048	148525.1816	135484.1657	147977.2757	129412.6965	206280.0899	346425.4703	405981.548	398897.8518	1946766.698	1553374.703	149174.1877	128238.4364	1850114.152	1825868.709	209692.4194	149357.6339	529742.283	305321.4553	8216980.179	8218083.696	670027.6391	534566.1435	320133.6446	2453950.01	384137.0775	389695.7106	2508493.405	2870042.932	54484.21654	105556.3332	62274.04324	79051.71587	70200.19668	404239.8271	394226.0319	373797.4568	486952.6011	412553.0355
(4R,6R)-4-Hydroxy-6-{2-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}tetrahydro-2H-pyran-2-one	1862938.872	1777788.969	923153.9516	805198.6841	3233526.033	2664350.664	3100367.604	3237834.687	1304445.514	1011602.347	3126628.144	2807213.728	4066527.111	3596889.794	355556.1847	202752.6031	4624678.153	7518072.048	1339747.825	925198.6194	1541616.447	1362881.355	1022566.994	558876.3993	4623381.026	4715769.945	470157.7242	491921.7259	112131.6797	242556.7863	614425.1631	513672.58	146919.0008	164246.6896	978678.6264	1028278.595	139525.2908	144556.9225	603909.1722	722799.6176	111328.6041	103866.9355	106117.3207	107474.3801	191122.1422	797583.0897	959509.4011	923512.6165	613974.4161	655047.1435
4-HOBA	2398546.26	2544921.064	3355243.819	3267982.575	3274606.381	2186755.366	2443902.181	2230576.011	2749229.445	2326698.081	2749061.914	2285725.536	2523588.577	2750676.468	2559581.693	2824369.529	2504288.629	2347153.379	2075643.334	1883509.064	2942425.62	2441764.001	2408642.456	2187384.14	3371101.981	2819406.911	1464658.863	1323710.803	3346338.336	2715425.45	7267244.324	6717251.285	4772597.827	4312766.259	6063075.035	6265114.552	7656937.805	6312301.867	7530565.526	6514549.163	31504.81308	36757.87678	36949.78891	32036.37709	31802.44062	1516998.025	1481441.805	1694602.044	1446547.622	1766328.189
(3E)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione	937609.6168	928161.2734	332590.5438	319977.9662	607233.5138	428581.8302	1572060.437	1291730.351	1846260.198	1527282.868	328272.9242	334735.3453	1332079.163	1308047.069	248664.4564	237227.1695	967800.6992	717475.2249	1576258.301	1141340.19	1465562.194	1354650.019	1142939.572	1002735.369	1781578.11	1856777.241	326975.8321	215239.5061	346089.3629	351712.8302	1823969.373	1646726.579	3736061.269	3242275.356	7733372.458	7374833.449	7296718.503	6274228.642	5994558.714	5653981.178	29844.16397	33352.1441	59196.02239	42412.01143	30640.55799	760513.6036	766120.4427	730507.9097	679822.6197	721307.4257
NP-008993	2990525.055	3211599.84	3069044.078	2621408.907	2786419.092	2327257.046	3053871.106	2930557.501	5581667.547	3449904.269	1125127.888	1121007.7	1335851.243	1116585.749	1088302.351	1075296.888	1569420.014	1298462.864	1617971.813	1427320.495	7126694.857	4785613.562	5774754.163	3456575.131	3288398.669	2673600.215	4364350.056	3825691.171	5244801.232	4035016.464	1239758.402	1135687.512	1552236.615	1570321.326	1178965.321	1059519.745	1129273.149	1178322.94	1223815.113	1460681.514	1326776.834	1103606.496	1228261.286	1035639.474	1138706.389	1545548.511	1418080.148	1376731.202	1623295.853	1617274.122
cystophorene	3623996.956	2959995.657	3682022.195	3505077.928	2993137	2559558.419	2943567.472	2906994.304	6287793.318	5290132.018	802218.7931	692875.0389	962627.4893	890982.6683	870583.7326	669906.499	837015.7675	893461.1432	2259976.199	2105757.957	7770423.56	6265495.774	5626744.872	4933562.795	3109923.944	2612805.692	3997948.97	4040991.694	4925310.261	4058651.647	737044.2282	888745.6436	1066009.96	993382.974	947926.4669	754632.6248	528441.2071	530656.1197	673230.6374	526945.2817	623747.4862	572928.2492	551633.9438	619901.8401	559421.846	1024246.949	1064670.816	1211221.878	1078150.651	1133729.809
MFCD00056023	80160.14682	49757.66487	326074.019	279809.0379	118153.6599	92903.51025	186119.3826	152268.0787	69636.11444	1144520.909	1029958.354	866531.1585	514530.3941	417587.5801	1533109.344	1345832.546	286073.7461	211990.5389	1135178.728	1037504.48	60462.23115	57734.50441	48799.22929	46248.17872	191494.4284	192580.7982	695956.555	941170.2548	489789.9572	451533.6313	3682773.122	3118095.349	2200812.744	1922816.674	2988808.159	2596042.049	1910058.504	1548750.501	7762428.527	6795227.485	34778.42686	72939.76486	39509.25085	57025.14337	64371.12075	80122.3245	1314022.096	59160.89855	1314022.096	60406.93021
thr-ile	1418718.527	1310417.014	1588368.958	1367973.871	2364818.285	2307600.5	2423676.824	2027053.499	2499700.691	1780929.092	7802112.31	5793136.323	2831097.946	3118572.667	335768.2766	451834.2672	5055565.979	4961871.749	2241713.585	2071228.756	2900008.509	1916507.628	326950.0283	364753.6634	4611947.317	5502585.46	758214.3572	365659.3851	1324747.668	1150349.599	1536880.355	1759054.251	595845.9439	327238.8915	1043720.461	1340176.929	714611.5335	864702.5923	1979331.832	2601142.246	114995.6063	185723.1236	168596.2286	91402.62352	203438.1655	354531.8035	294032.6091	253175.1762	643334.1266	664403.4912
pentobarbital	1813523.099	1699041.369	2388718.862	2517310.569	1685837.944	1700552.683	1540984.909	1638528.78	1824462.774	1674070.703	1888131.719	1694759.229	1588766.77	2002801.099	1722729.541	1455290.782	1533874.938	1561484.186	1474452.86	1224779.551	2482595.455	2649931.295	2328472.682	1824568.013	1999017.15	2462361.342	1343054.506	1190676.464	2670361.309	2200781.375	6069553.733	5376510.713	4597675.541	4722106.064	7376207.126	6350750.247	4989716.313	6513953.345	4871710.914	3607390.493	30927.60735	52632.02742	85842.09999	58125.256	74360.33324	1353171.832	1230018.32	1332124.032	1404585.747	1593860.355
N(2)-succinyl-L-glutamic acid	3240283.388	3234803.079	4283279.648	4431394.187	5236868.404	4890717.92	3720251.284	3709921.155	4016639.066	4063868.873	3895823.639	217778.7093	3378407.786	3636793.589	4315646.269	4034875.649	5268737.07	4892651	4274939.142	4368661.952	4067657.618	3898254.824	4285401.123	426940.2397	5226953.798	4850246.263	3816196.353	4151598.445	4734774.003	4069227.606	718230.8199	482803.1682	6377480.688	6594935.979	4596296.582	651843.3821	542232.5601	8291234.753	764509.8706	775701.3179	46184.21096	41541.98086	54024.30134	42164.78278	43426.53593	3908523.113	3913187.725	3881948.935	4001292.641	3866324.672
5-Formyl-2-furoic acid	189052.5168	207365.5195	237123.5578	294853.1854	260488.654	177525.2272	177054.7559	148779.6132	3191374.964	3937666.488	173127.9416	167993.8509	167177.2228	145959.1735	141379.7692	152941.954	3528465.366	3014364.58	703065.201	659253.456	169320.4702	161526.4476	869855.3274	842466.0561	460329.6883	578600.6584	275359.1199	195872.2086	1186427.64	1089962.179	7607837.382	7204275.469	7330969.739	7042635.482	452221.6786	300371.019	4386161.567	3863328.356	342690.8068	307127.8319	89642.32093	42225.75361	37419.46193	63064.67301	32802.85534	725350.8922	674417.9124	709236.8371	867274.2183	816074.9606
N,N-Bis(2-hydroxyethyl)dodecanamide	756806.1244	685097.1692	1451109.197	1276398.152	2120285.416	1580819.138	1222376.583	1085566.617	1192983.738	1212599.59	863940.9934	726109.8083	1464427.239	1176255.574	976773.7143	714481.0535	831339.6395	802096.4724	1360368.702	1102680.564	1329400.297	1101381.435	1184164.788	833004.4998	1443868.358	1245714.946	1184553.966	1068725.371	1212549.262	946878.9752	5170420.136	4956550.78	5502369.777	4722764.947	7964972.657	7344394.118	4733612.393	3672732.125	4378001.264	3899434.367	69175.26453	37580.73136	44868.22659	35312.80764	35182.12846	787890.3874	818437.4741	801034.8613	828994.3292	740530.134
Stearidonic acid	442618.4539	482231.5285	613339.7199	496138.5855	555640.2369	328212.4313	305332.3168	332553.5333	538909.025	587701.4298	410228.2157	245852.8716	452544.8571	272139.8714	149151.1506	128744.9035	106632.2384	158632.1751	116924.4341	221180.8884	629923.3859	481412.0699	642713.5287	645840.6075	496292.0026	409569.4244	556238.1465	633824.2656	107293.682	269621.1343	1389456.803	1363881.377	199979.5491	129551.2267	933727.9973	989618.9357	2362254.6	1181296.622	7458444.506	4571501.407	147224.6607	152047.5978	111663.8932	131910.0633	113453.1997	637408.5082	606083.4272	611980.6257	534375.4043	674340.7589
Glycitein	204611.1235	177697.7983	325796.7873	309465.5114	110202.1554	70062.3536	167240.6979	245110.5537	222194.2905	158134.6089	118448.3445	63456.02143	274852.4601	222043.8565	121808.8749	221680.535	250595.3104	237940.8491	82821.77688	71153.12168	265226.7335	159194.1306	272608.4129	239803.1391	406399.9267	439539.7144	131662.9107	69909.03835	383810.1011	266942.533	7178079.374	6645914.986	1287666.223	1097944.278	2524548.014	2246885.491	910413.0631	726161.0547	2108934.684	1957683.062	34293.15297	37635.31807	46255.69406	35327.04952	37473.73119	299199.5231	297265.6181	296505.4162	334999.0511	296181.8222
4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid	319490.8179	725819.745	5788544.069	4339568.052	6263322.186	7078980.069	60657.93297	52119.56765	649146.2538	490126.224	10592819.91	10139210.88	7381081.399	6454766.48	99698.24967	5808650.175	280844.5666	1567746.355	317166.3822	188496.6506	154142.8101	4939178.444	1107605.477	771746.0666	703589.3494	752666.6058	3132608.354	3425974.045	1447467.072	431060.0369	1207781.411	963255.2378	1470862.505	1245080.72	496543.9819	387145.5036	256851.0352	200097.0166	164092.2492	485454.2993	42772.87339	504025.067	36699.6664	289474.4928	56297.69464	558343.3728	594136.6398	726059.0289	645794.9911	762275.5026
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide	1198837.142	1206861.097	470381.4263	429393.7767	3025687.558	2690045.797	1607635.219	1464261.311	1724364.078	1281790.536	6399830.369	5582482.282	2827011.608	2571706.4	642096.8194	623264.6135	2998513.88	2843842.492	2131486.65	1986576.719	819431.3827	726512.01	498777.0476	501181.3403	1561287.336	1557086.029	551323.4122	645178.9522	497528.4438	467999.3904	793295.032	747770.7813	410873.8646	340958.8518	998547.2178	948374.1178	816888.6665	701451.1933	1195179.248	1039512.89	34329.50907	27195.69592	46761.20481	30143.31788	31591.90671	325656.4493	333165.3405	381759.2096	329043.9884	358987.0613
epi-Tulipinolide	1677685.72	1552488.159	702877.7742	274601.6638	5063010.66	4831879.038	1935856.094	1942636.977	530540.1849	552518.8978	5151875.319	4633617.53	2911127.273	2848717.207	379654.3079	71246.32515	7262178.659	6297183.908	327980.8252	477638.0777	1220913.735	971340.2352	863662.3378	567968.353	3190404.528	3454546.249	544391.7593	691549.6526	769854.8633	991434.3	2279299.32	2001603.741	881775.4815	919590.9605	728212.3189	906559.7658	584448.7436	524221.4744	431724.4516	822533.9015	151560.1555	250287.9354	213105.0013	56182.7589	164122.3649	469829.204	455416.9512	559373.4373	534730.6724	568051.7441
MFCD00130070	260671.0248	308732.1297	1150386.006	1099263.041	861439.9354	798736.5058	776754.9776	789080.3533	821390.99	608150.5519	807979.1267	704659.4114	554753.1532	472353.2218	646411.4795	551464.1192	160996.1527	148065.6491	476009.474	418252.0446	885235.6787	719140.0129	593607.9132	425566.0952	1236931.45	1253127.744	545846.7642	493403.3235	798278.3149	626725.4802	7372848.146	1526904.751	634697.5078	678232.6968	4157858.365	4544861.978	294004.2686	281983.3622	4514531.593	3797376.537	27200.02844	31965.18167	32003.50874	27978.01895	27374.10985	249774.4223	244108.7778	251444.7507	244883.9706	262663.0933
9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,âµ]undec-6-ene-6-carboxylic acid	371044.1226	357024.5377	624463.4474	595017.2617	427355.7209	472892.2943	102339.6346	507428.1692	553778.4377	232280.7049	341990.2015	383295.6512	86004.50246	56032.71284	757870.206	702364.9604	868114.7619	802655.6535	149529.1487	186465.1678	757823.0901	681186.7416	480964.573	382621.2168	449106.1304	493535.6826	171621.324	217320.429	403250.8036	429318.5781	7396334.56	7210668.355	4044908.736	3876559.294	1308280.223	1198129.856	195123.9527	492055.8515	2191820.54	1952290.076	244349.0627	236558.2839	236572.0908	288707.1594	54523.54324	732699.8198	686964.7514	666806.0265	769219.0282	758237.6211
(+/-)-Coniine	6374365.538	5406684.258	629602.2391	442716.9702	5281973.727	5024586.345	1595117.818	1565114.039	5772425.034	4098148.22	5505260.848	4382674.672	430249.4903	384950.2192	1172163.013	952726.9824	4305890.095	3891256.889	7150105.718	6494391.454	709892.1291	573180.4717	4643351.137	3556800.735	570750.0903	384656.737	3444183.518	3846030.711	923093.2415	935231.5902	842679.6682	396281.4444	7221347.562	6616673.493	531168.7657	549095.3496	5637168	6121535.545	697774.3193	1059999.278	37868.61075	42673.48828	44091.7481	39363.7828	45709.48075	909992.2832	861621.2093	889559.8864	918769.4606	988990.3143
Pleuromutilin	103074.1124	111298.4419	92479.70145	88218.48949	162232.9868	102732.4677	120979.5641	92784.13695	101010.5743	143345.2953	106387.7705	92869.35906	80589.07269	178993.0776	90097.29571	86486.69942	141636.0487	86059.56788	95116.32327	112462.2771	888353.9876	668448.3836	93163.07296	112992.7495	77955.0162	100630.0527	167676.5601	110439.9802	413476.9794	270118.1552	6861719.027	5104711.418	97447.09052	92044.19493	7278352.383	6214781.407	109409.6938	110383.5312	905038.3837	598183.7409	72298.49892	65205.89873	78357.45364	64900.53411	68480.19115	1268428.816	1117418.353	1253979.696	1169163.402	1522957.365
Mesalazine	790264.7125	542848.779	1349865.422	1816189.671	1109137.154	1091501.097	858883.2145	834411.3062	816061.8186	510716.1407	759089.647	690485.2625	1453388.264	1032306.247	583495.5698	494070.3622	574917.7068	478583.851	1179919.367	985757.7081	1753743.585	1104862.927	624170.9691	583614.9589	1247860.29	1063168.02	933478.7183	716240.6155	1378722.51	1320130.68	4242552.431	4259033.276	3257562.743	2188257.111	8097671.388	4982284.362	2461930.875	1992096.775	535520.4442	499410.4317	177361.0735	103918.6765	363571.9618	22394.65462	201744.9861	794263.2328	882445.0559	1136418.891	903367.3672	912103.1417
Methyl 9-oxononanoate	3179572.781	3753379.811	5284303.486	6460982.439	6883535.459	7129350.106	3348849.33	3210698.826	2138068.095	1380408.384	2202756.533	3201685.002	5082207.285	4886157.273	5222486.255	5759202.467	3487799.543	2136178.964	750316.2519	790174.3156	4600970.845	3967619.389	2235718.897	1920782.202	3042346.551	3728262.328	4234342.04	6288577.584	4227709.352	2460988.145	1902884.909	1662968.044	6346571.828	4151518.577	2573007.36	2717309.402	1091928.727	627738.0918	1240380.286	1205993.604	436676.788	166366.2171	157774.9572	210190.0083	989143.2059	1778119.952	1811115.873	2118297.508	1788103.165	2069979.989
(1S,2S,4aR,7R,8aR)-1-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalene-2,7-diol	1786292.726	1656102.726	1306673.306	1040970.682	1624708.418	1408431.054	176899.6677	180427.3452	743802.9343	675823.6888	434413.6347	305699.4984	207109.657	200765.9544	642970.3036	495650.4941	684159.6219	567395.7749	510405.7511	433577.8694	69743.15115	88675.37717	6241616.297	5076179.748	763423.3725	674979.8179	155725.6015	218762.2734	1467278.018	1304416.297	544466.9489	352359.2865	58370.6043	59105.73982	80356.54262	163021.76	487607.0123	351427.2254	696009.7784	527504.0149	47160.3417	47940.83583	55993.95235	43745.44703	45008.62425	389741.3445	374824.0309	384018.9031	360486.1235	414776.1076
NP-020214	2679818.118	2058539.879	3969588.964	4023567.864	3656707.341	2970028.73	6252846.647	2623736.73	6675540.657	2632147.086	731895.2071	1085934.183	1063522.321	1251484.049	1538944.75	938843.9646	517294.5854	1933019.956	1083385.031	1508568.565	4953264.34	2065053.491	2730834.053	4668087.179	2683886.44	2519332.958	7457022.16	7176948.338	2403548.445	2518234.357	802878.1027	1350637.455	1480866.143	2187687.921	2967528.802	2071551.879	1547555.089	1464600.308	1428405.657	1719182.176	1604440.929	850480.4275	1610164.231	1382432.785	1921505.437	3046285.817	1651974.221	2840977.421	3596396.502	4776980.609
(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate	6148292.428	5339319.931	6153329.985	5155136.085	6360025.046	4989298.401	5879261.852	4601905.305	6915924.319	5525710.462	302054.5587	114426.7732	168088.4125	160052.0989	296874.8852	65625.15804	423133.9432	312646.8618	281973.3274	399218.846	5602987.723	4130319.517	5717804.545	4340278.153	5870645.134	5030682.117	5248377.142	4541426.127	6650182.363	4830231.519	527516.6444	716782.6572	435876.3656	600585.4248	570541.9142	576528.483	667007.7159	634726.3041	254883.0993	545810.4229	31668.86375	27561.80898	40324.1513	27577.53196	28272.26197	668414.9636	623131.1771	522327.4016	648728.2168	625048.8076
Methyl 11-(6-oxabicyclo[3.1.0]hex-2-yl)undecanoate	1829973.615	1621603.647	2488063.364	2262336.83	844391.1085	754556.8265	1161719.725	845154.523	1281832.154	983513.4583	639885.9441	228054.4656	1129670.343	871449.1598	1096491.636	770242.8909	830214.9698	567863.602	695012.8961	436068.7387	1618121.339	982465.9048	957954.8561	804248.9206	330511.1562	474763.1572	1306509.583	1287252.491	1973817.965	1317742.059	1743956.285	1227515.749	647133.1683	488545.0821	3052715.052	2088353.357	2785052.597	1841916.085	7290238.035	5657794.185	189571.9738	211238.1174	184725.1679	245546.3015	274608.8927	3777243.537	3855677.773	4586699.58	4547647.764	4388934.851
5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	1454287.514	1252404.627	277029.0234	397247.5068	3396554.25	2970707.659	1417680.677	1416609.683	1050406.468	922012.3787	2714407.653	2537900.787	678716.7009	874436.8208	361548.8422	166589.4235	7212629.627	6754041.89	304696.2023	248301.8481	1140629.397	972440.9244	1052216.556	737796.317	2145021.499	2451218.955	248602.1372	392689.8907	1106453.139	473992.0134	1485044.321	1140486.658	290077.0599	170185.3321	591411.4762	529082.3775	168547.0859	252089.8938	395738.6642	243314.4834	59245.57864	96495.66146	125531.7779	126009.0332	70350.81907	387392.6309	457564.8213	470843.6359	327022.8497	320404.3871
2-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranosyl}oxy)-2-methylbutanenitrile	824889.4418	1046258.776	1158767.377	822813.5097	718158.1237	955639.0328	1076528.527	958698.7538	2288297.96	2042604.426	1627527.279	1054866.902	1001065.571	696890.7038	2245523.153	1855599.934	1311204.08	1378098.897	981809.075	764769.6806	1012380.71	716343.3414	1009880.49	600467.6403	1136210.311	1398459.99	1294026.558	1332677.812	1287354.005	2522782.455	6264676.298	4916086.223	2580296.559	2939557.19	4711436.266	4115564.562	6426195.819	5717911.044	3933408.797	2616103.918	58602.83168	50412.71054	35471.72317	30688.82493	28835.6653	832766.7031	807137.2687	503103.1871	644944.7541	483635.2059
porfiromycin	3860632.971	3572557.318	1055695.699	1138900.179	2257489.282	1889870.599	4033017.725	2739391.335	2932728.617	2422531.687	969917.9722	641018.4579	2997999.211	3174601.922	1324182.752	805181.9213	2727732.363	2408183.947	3277384.365	2867301.417	2882858.168	1897160.772	2726859.233	2344362.154	2358394.071	2206894.345	1798833.432	1610216.799	850521.2253	957685.5929	1280364.23	2837153.358	4855154.56	4406404.005	6334056.133	7679734.843	7317129.134	6228032.679	4874711.226	4434271.009	27933.2459	25195.41789	35631.19189	39720.85211	26731.62135	1375840.703	1387403.545	1208511.86	1364681.55	1210432.69
Dimethyl octanediimidate	1612841.24	1541084.504	1850646.619	1636433.387	2527614.959	2072309.571	1622059.167	1429184.726	2050587.875	2007747.753	2950973.283	2499973.375	1943670.703	1689543.429	1587331.233	1396054.284	1920644.733	2030546.232	1684175.865	1620523.471	1245756.233	1008765.177	1619794.28	1296363.684	2028682.428	2015576.006	2712625.276	2718244.062	2188083.311	1756577.331	3292054.346	3113601.484	1486266.224	1358755.159	4467361.308	4232515.206	3059748.764	2683685.287	7171269.49	6587106.337	45902.55715	56807.4959	58754.26755	36019.24145	39377.13769	2143591.039	2070339.414	2070966.178	2216803.7	2214017.084
phe-cys	1316606.38	892713.5904	3072350.992	2517778.602	2300964.506	1992235.159	1687947.56	1451191.121	3125488.664	2198515.981	1521632.348	1563612.933	1133393.927	1188167.438	2196566.049	1938620.831	1078692.766	865006.183	1736511.513	1475137.904	2646524.021	2102932.993	1281131.072	1042781.167	2311070.59	1891160.347	2597003.91	2521227.304	3262844.799	2488259.964	3660165.682	3724117.945	6007419.717	5572329.46	5101622.348	5144273.139	7628210.497	6696165.871	3912617.29	4005656.006	28111.818	28978.24199	33458.83023	26364.85055	26892.75257	1577919.512	1464414.724	1462816.801	1701571.607	1663194.786
(2S)-6-Amino-2-[(E)-(hydroxymethylene)amino]hexanimidic acid	4501293.054	5345359.85	3692651.265	3665460.184	3622771.599	3474189.338	4991254.086	5427014.555	6123421.662	4810866.724	4204671.549	4342200.655	3012017.264	3211665.468	4207495.468	4256462.362	4115309.45	4581749.285	3563135.265	3379182.508	5213747.242	4235530.968	4369064.125	4386964.59	3386388.558	3917533.924	6365938.743	6782282.076	5655986.911	5088259.362	2765166.721	4465210.797	2491423.795	3574480.035	3069420.889	3393840.1	3396392.893	4080814.788	3307437.577	3651626.626	1420195.291	1438460.06	1587856.81	1546813.97	1532879.763	5138572.363	5285140.201	5209246.388	5145601.406	4876597.676
(+)-2,7-Dideoxypancratistatin	1163059.431	1073819.311	2321034.548	2123596.52	1977437.938	1820720.411	2082335.592	2445466.375	1325087.983	1361035.357	3362221.45	2769667.581	2765335.212	2962378.498	1773761.014	1809720.655	912527.2287	905030.8121	1202163.549	1223682.69	3749827.989	3377139.664	863478.1456	787367.4134	2104297.618	1733876.899	1592649.642	1511065.374	1722537.675	1632393.485	4882469.122	4395545.752	3979080.095	3840283.589	6578955.695	6389191.647	2621765.691	2563426.649	4655763.946	4395878.337	38457.42019	61095.96963	44123.86241	48847.98929	42928.31162	1549950.477	1474093.335	1331749.776	1452655.468	1466218.136
acetophenazine	1031134.961	1141506.702	1974564.523	1141527.665	2358230.231	1540135.593	1076822.706	1582753.268	2584458.069	1264286.275	1395544.248	492458.643	1649191.006	960948.9879	982371.7067	816783.2796	1788997.063	1318078.547	1415215.474	2161046.452	820707.6729	1448950.733	1056768.273	1133706.072	1272635.472	1626102.522	759892.1846	1242807.754	5475189.127	1567505.356	2258034.589	5138005.884	2690576.955	2658136.408	5032404.069	1327750.618	6263368.987	10173871.4	6468758.867	8273568.581	34833.81639	19711.06874	55787.13279	23786.45856	28723.19198	1304935.08	651559.6687	727648.4314	1115477.465	1827265.931
4'-Methoxy-3-morpholino-propiophenone	363461.7426	302311.8587	104133.079	67475.12591	755602.0314	645594.9557	248353.0106	293918.9731	1131846.736	1158151.71	882448.2824	792695.9534	68668.81584	62707.63901	352171.9383	302293.9057	1672933.942	1486287.994	878875.4287	731029.9325	79420.48829	63094.99663	864142.9263	692413.0893	377288.6665	305361.8223	612233.6975	721879.9476	425853.4843	293328.8098	4414738.767	4236742.751	7083562.451	6411724.285	635895.4678	432518.1985	5266831.5	4829947.129	1856127.953	1648625.612	56782.58512	65240.11534	62036.20143	60971.09016	58033.11596	498953.7433	508164.3171	573037.4227	495350.0243	550952.0653
Lindenenone	211014.5737	665718.9942	2203902.312	1923105.756	1051849.397	924702.0313	1114871.838	1050426.163	1125749.904	1049378.643	234209.7554	102024.749	2251211.099	1870111.585	877307.7127	727931.4675	881730.852	923894.4711	951723.6569	900375.1679	116697.3814	253953.8235	107448.196	184749.1166	2084355.43	249469.9915	481811.3539	683891.4081	2633744.739	1810797.143	5509683.347	4657615.126	2793190.104	2322863.692	7061942.647	6622609.143	3717112.862	3248491.883	4112138.444	4108030.758	59218.52208	76052.98797	73075.8544	67742.22876	67723.49956	205814.9975	833246.8302	837291.483	1005729.607	996422.1513
Decanamide	423515.9337	443273.5828	318966.6536	387577.7593	266863.1264	253657.1567	336897.4149	226276.4585	232411.8486	230745.0575	242405.8937	209910.3956	294751.6525	291583.0538	241985.4226	229479.6399	199103.4093	271251.0643	277943.9463	301865.2567	364458.9519	348091.7515	247478.4112	201821.7257	342955.7556	398711.8593	6940532.078	6913071.473	207848.5363	119205.6314	810035.5676	746431.3674	507572.8561	442689.5609	846713.2257	851438.9543	560143.9481	835752.9672	1239238.158	1074042.587	182990.8177	140082.5417	115544.5736	87831.60034	57165.80331	434202.5113	388160.7427	379384.0855	392836.8184	471616.6623
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	121848.0751	71488.98439	54526.26908	210678.1013	388065.4801	351090.0118	292080.2366	248228.9262	190158.4291	207281.7034	276998.8232	254886.1304	223829.6129	229433.323	125845.3626	136005.573	3221920.695	773750.0806	164545.7233	119700.0097	120468.0154	103291.9314	214212.6957	196233.0588	271087.4668	294562.8324	58386.12856	54700.44414	628594.5155	112421.0844	5703424.331	6421300.666	365352.469	380083.6893	310429.4692	261138.7581	142121.6839	96282.42171	325787.2413	362920.6709	46520.48924	50028.94145	61058.67803	53397.78267	49263.68106	59589.04471	196669.4182	54319.91803	196669.4182	102822.2915
Aceclidine	4291717.919	4150734.193	4542443.353	4084114.989	4295777.653	3498471.333	4488834.052	3943402.703	4574963.456	3816777.213	972894.7494	791246.3353	963785.3438	869353.3563	997122.5888	806683.6437	962325.5071	774960.4008	1016307.11	920921.3103	4225187.547	3580691.563	3898290.304	3169297.577	4657882.12	4031328.931	7055714.487	6283919.666	4516478.35	3519544.858	965673.7001	834516.769	1084999.484	926363.2874	1055101.323	1076605.738	966388.5715	878181.5096	1009419.133	729674.2414	1210508.844	913186.2014	1178972.43	1027249.184	1055403.832	2206961.834	2205747.168	2222768.158	2079385.469	2241739.267
6-hydroxypseudooxynicotine	662486.2212	633502.2554	986538.3703	683558.3882	744447.0688	628550.476	228963.4987	266888.2175	861536.4564	845590.9669	1569193.854	1343347.083	439046.5515	378385.2609	755288.9995	777012.7079	587089.5011	591083.0868	670990.6627	604276.0749	538552.0803	152514.4123	475990.8926	151231.2169	1734627.748	1727275.592	1020763.086	890724.9922	1028414.811	880053.005	6610875.435	7001367.012	2551439.098	2514004.865	5189429.656	4385275.379	2981277.653	2830657.609	3189265.805	2990553.061	72964.32852	31728.54383	29169.62411	48001.20919	76778.44063	1019606.971	996929.707	917608.6023	949337.5473	953007.5694
2-(1,2-Dihydroxy-2-propanyl)-6,10-dimethylspiro[4.5]dec-6-en-8-one	861877.3489	872673.6459	1213291.762	1285659.307	937497.6009	915145.518	904417.7187	1623763.186	886660.7141	893829.2073	558483.7612	841472.7693	691054.8214	1036830.558	1203746.918	1094935.466	1450159.724	1137548.022	1173311.295	1162948.459	924131.3194	802007.427	525141.9308	647257.1636	1564087.29	2389823.28	880579.8172	986171.9216	3103186.757	2064089.877	4067764.111	6013558.958	6847299.434	5950436.434	6404599.228	6210511.426	3229436.501	3759514.731	2531754.995	3259674.578	101753.2136	56689.55297	58008.47189	48306.42266	138348.2492	522796.6152	674392.1629	1002701.604	642322.5027	695530.074
3,4-Didehydroretinoic acid	2385346.035	1868956.344	1322643.223	970159.5393	5388171.318	4234180.305	3451802.222	2658602.376	1989935.57	1593481.195	2001223.395	1753701.034	3923415.127	2919793.678	139810.356	161144.6493	6865183.997	6206604.496	361853.1395	384316.4371	3111304.941	2356139.212	1312738.139	839879.0653	5937641.988	6092196.263	1094693.064	1033341.442	334940.1758	176579.9527	333246.1981	218509.0202	68685.78777	97032.3595	589624.693	536093.2851	160878.0597	130997.2882	1927181.935	1476508.356	107607.9038	105989.2589	122321.411	103870.8732	123409.917	1362406.1	1334435.668	1467148.728	1599029.008	1537652.946
Eucalyptol	905404.5004	929093.6214	588727.7054	797324.9686	5865996.45	4610183.805	975143.8468	866684.3708	1017369.955	1018507.334	3262710.38	3768036.323	3554741.369	3097962.221	289347.4638	251708.9535	6824487.287	6396765.521	3302209.143	2693990.073	1143219.823	990394.8437	336700.1871	268385.0549	2895834.191	3460429.489	940707.4354	1009247.24	766285.1563	529740.8057	716340.0674	667943.9262	515543.4136	464774.3971	734183.2151	729508.4479	693199.1747	398991.246	1335144.834	429739.4134	89017.90934	73305.86524	91862.75359	128794.9153	124472.5669	786249.379	742189.9239	935127.8937	811940.4605	1025819.121
(8E,10E,12S)-8,10-Heptadecadiene-4,6-diyne-1,12-diol	695228.9143	784997.1845	215398.48	228496.6228	1024651.351	1064721.873	583550.1643	642968.381	302193.2052	454819.9632	1134745.742	1203409.865	1028546.486	852581.8255	58563.37378	175529.0877	4320381.882	4041246.415	434590.3856	298215.3919	536662.614	691528.9176	370539.9722	134088.3613	1330653.56	1137655.369	234881.0323	137357.8892	314261.7062	73105.53058	6677414.727	6161312.851	171177.2352	676973.4987	82218.56233	85679.54799	104944.932	287702.8098	508302.3989	461841.8703	44840.57401	59674.5762	50013.2094	75766.42151	51694.03767	309434.2218	326355.9871	285387.0354	273548.4335	254655.4933
Sodium [dodecanoyl(methyl)amino]acetate	379699.8419	448766.7278	353444.3918	314701.3525	202066.394	153558.8423	822689.9838	554174.5488	330433.024	204022.9564	389971.2129	299484.6453	474706.6914	364744.3373	601250.8463	539455.1731	995684.8098	891243.5718	448276.2729	304952.1808	772326.5378	626440.8203	212473.2952	248777.5536	6305436.479	5195279.707	677170.2846	591413.1602	1946348.964	1218149.499	769490.1816	578313.6686	610243.0674	386861.8548	1461372.156	1227763.089	1132862.616	723567.5071	911502.4221	861204.2898	1869747.743	2052273.457	1627790.075	1921782.797	1613566.263	821912.5456	842335.1636	901870.5447	914225.9557	849298.0452
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one	675997.1178	997501.8044	1472534.514	1417686.131	1736968.034	1534774.688	815991.0948	644020.7039	1967286.293	1351991.315	257115.4678	1165587.532	531145.0234	338613.8941	367055.8347	330122.8344	740851.7162	868103.2026	353427.5036	425283.6406	1500440.042	1378950.185	902067.3533	1070784.975	1758442.381	1719162.643	6615889.825	6701486.637	1231299.146	414080.2001	2657748.787	2637978.179	2058558.057	2007163.56	4644341.416	4870664.336	3615392.994	2885595.442	2217059.874	1946761.271	529701.1448	656939.5508	514105.0217	547569.6477	715064.1498	4002710.907	4190464.028	4219310.863	4289171.589	3842011.82
2706	2977460.522	2638701.443	2955268.487	2756723.926	2396709.623	2145262.568	2528097.102	2415900.519	2436333.879	2043756.693	1415671.829	1333121.813	1505293.221	1201854.521	1325675.366	1214215.462	1396994.649	1294666.493	1289242.536	1221390.018	2770330.796	2390867.148	1950358.196	1665650.105	3086562.796	3089159.693	6544346.817	6707823.099	1770411.125	1472949.048	1408628.113	1232672.597	1479744.121	1434716.137	1456125.136	1430656.193	1618388.277	1372400.746	1361998.988	1348536.59	1758584.355	1637768.731	1744879.774	1754961.43	1751013.004	2652974.634	2764818.766	3170983.611	2683797.503	2938007.183
DEET	2991705.618	3005215.664	2475083.242	2735028.704	2917062.161	2721123.461	2572606.11	2683097.994	2984373.008	2695307.004	2182945.859	2435181.545	3585634.47	3662359.285	2567227.136	2366945.719	2422740.64	2528691.187	2163641.888	2571201.321	2906767.579	2780971.849	2325429.135	2363000.251	3119348.506	3275811.409	6286714.561	6516528.683	5059527.898	4493843.265	3999615.609	4006494.071	3827882.852	3911869.548	4034307.927	4153907.916	3144529.396	3077338.504	4455288.131	4461517.638	1697510.075	1623736.069	1652746.626	1631317.02	1638299.485	2837997.688	2894631.261	2895740.808	2754268.567	2773522.388
N1-(2-amino-2-oxoethyl)-2-phenoxyacetamide	567050.0221	369488.519	2540769.482	2331776.546	2223317.739	1932238.282	803257.5404	755589.6269	944679.7056	815617.7362	3574462.154	3394969.707	357509.2417	375659.1024	478080.3117	747170.792	1209495.055	751723.5048	672561.1347	1332697.784	845330.9098	498101.3983	465049.5273	459085.3787	804833.22	815628.0501	729804.2119	1124654.533	2329679.541	2854656.885	6073476.211	4752837.844	5477773.854	5297574.025	3993606.262	4197917.636	4240005.706	4036378.811	5722091.916	5380634.023	80980.15388	44205.99499	61179.00382	43343.89997	40979.67	661920.334	584746.4276	513424.9957	1009684.626	575671.2919
Antiarol	1309463.77	703938.4008	443009.8634	182206.6583	2942249.371	4159703.229	849336.045	531825.5024	1032709.324	1169805.537	6750295.055	6518900.959	1112707.673	304239.4468	812842.4469	838064.0986	742127.5383	551987.7317	943435.0313	843021.5475	403147.7684	1013250.304	855553.8349	628359.8583	1499347.472	552769.8089	978634.965	1733521.294	1399338.536	634217.104	1790128.67	606201.7461	558487.1996	1201912.984	5717478.681	4974319.261	568162.2769	2608097.27	905177.1071	853236.7855	716580.3307	820980.2516	720279.3062	778271.5576	748611.3031	379484.3838	1010518.122	133064.576	1086641.516	379484.3838
Glycerophospho-N-palmitoyl ethanolamine	127635.0072	109073.1958	80970.55993	79610.76684	102200.0158	91840.43322	76105.03954	79693.45797	81868.88948	78242.61407	80534.02355	87198.00995	82878.61746	84314.2106	82180.97577	79748.57065	80192.78214	81797.21092	79259.24781	75924.81616	88579.06043	80733.30613	77308.65382	81001.30539	85357.17211	86763.20713	77448.10954	81914.69116	83937.56812	81230.69834	175805.95	128067.2599	76925.17593	75656.244	126117.1051	159065.6886	87594.65334	164407.9607	551005.1499	341938.1774	83948.45185	88788.14257	82702.07768	95661.8765	81730.111	5762696.932	5794281.924	5972999.239	5654159.565	5904752.973
NP-017061	773777.5866	628646.0502	180064.3591	202203.5336	1829619.243	1801770.305	648294.5735	473100.1746	221385.103	179495.3419	3788589.921	2768967.583	994474.8418	808777.6714	252039.7755	278878.6452	4000740.952	4040368.638	154041.1121	209243.9045	382164.0589	241189.2897	454391.8028	268071.7987	980249.4703	977451.167	606394.2181	516849.9423	725768.4481	596401.9486	6503712.083	5325303.755	212008.6661	188565.8194	339228.7422	299383.4564	489073.8421	323728.2599	490883.8745	337169.8987	31779.89672	35312.03768	40316.55822	33316.93917	31611.44514	276497.9028	263081.6678	315912.5046	268810.7767	341820.7524
Ethinylestradiol	1553670.661	1378267.683	625099.7794	475788.8476	3749747.944	3057956.317	1603603.328	1427624.526	1040849.881	820889.9845	1436293.168	1209238.364	2554131.563	2161549.156	62221.15875	85464.53401	6398492.578	5903928.58	272199.5651	255044.4056	1426942.594	1102173.367	816060.4989	678931.4323	2682043.608	2725348.121	452616.9871	428668.1771	243801.8136	219064.0419	1067413.971	983320.883	81222.48044	85572.10591	633917.4496	540204.5928	70231.93857	71442.63987	601928.3426	482393.5676	60683.65833	63650.2476	62082.54908	66264.40759	59689.39085	680321.2421	657173.0924	692722.4121	767815.191	723752.964
2'-Amino-2,3-biphenyldiol	3856699.253	3584358.699	5301179.057	4906175.423	1732220.285	1575374.666	1507332.96	1354498.488	3514531.015	3002598.484	791889.3065	709993.6759	1360277.335	1342886.211	4181491.071	3711923.999	6560527.464	6347961.741	3920383.944	3331079.772	1042142.664	1088227.982	5370360.687	4755092.558	4367031.282	4429494.944	501793.2491	414131.5533	3032732.146	2537529.046	5506221.782	5470595.387	5986772.486	5401141.108	1097779.792	1148777.51	306026.3953	253978.6617	1750443.45	1766820.791	137941.6319	168115.7092	227503.2365	127558.7047	141574.8162	1347376.901	1400878.515	1224577.681	1424470.233	1111041.447
Tetrahydrogestrinone	826780.8036	760585.292	1862363.368	1640046.985	1451866.338	1514534.516	423212.266	520310.6611	281810.581	569330.4776	1172819.701	1101209.156	432606.2877	396278.0185	1851289.14	1656307.452	155130.3241	208661.3242	531871.2477	795755.8669	953206.7563	853058.5111	926205.4431	697480.6961	826447.5489	815983.7288	1800387.603	1586155.813	6818647.035	4915672.343	1327828.2	953339.0524	553473.1546	584334.0826	3187050.358	2760957.275	457032.5519	440615.9401	612705.7808	529340.1664	59958.21852	47937.49929	79567.42496	49998.55937	52719.5592	551825.1935	499035.2535	544946.7164	639324.6194	611025.8016
Hydroxyamphetamine	374976.1833	449980.7638	666877.0072	720825.5644	348664.387	356398.2213	333272.4641	352496.4667	4500055.202	3101072.326	653016.3225	342004.4545	307289.6077	331222.4381	551366.5415	504457.1745	241539.2131	297058.1416	4133891.837	3510266.553	990190.3114	556457.4414	1212842.291	754077.1854	7326084.007	7138469.756	262783.8096	280579.0237	1247030.532	989698.3439	1300732.423	505472.6401	4257351.519	3863354.171	335729.8388	639799.961	401691.3165	232832.8484	468358.3898	517895.9395	88131.38896	39387.2469	47935.94992	33922.5866	36236.6489	562746.1173	663518.7643	739498.615	522510.7763	525781.2763
liquiritigenin	90519.19961	69602.85042	577556.4599	566591.4799	67748.11743	102230.9876	305893.1325	317814.5707	258740.0433	230177.8476	63202.01778	89182.90908	883455.7036	785622.5662	289718.5317	270597.3402	70482.69524	65131.76258	70911.85667	61544.72295	1043702.655	843880.819	64492.59221	54085.05465	482898.2972	429289.5146	116817.3004	68943.12503	437365.3119	392616.3286	1956790.853	1871256.785	144316.3767	109934.6071	6505985.161	6612753.941	116876.6861	166385.546	1026268.662	793706.9332	29744.22026	38644.40416	36304.12227	36629.69433	32688.15184	305568.7355	329332.5746	382763.2626	291000.305	334735.6451
Hydroxy-1,4-benzoquinone	2193167.037	2362183.606	2351606	2094138.797	2416515.873	2640156.459	2214915.076	2077297.636	1593240.977	1547246.792	440155.0837	559187.7377	3268060.538	2689350.041	1083593.667	1624540.056	1249265.317	843387.7097	1995438.03	1942706.996	3568802.797	3354589.596	4113929.092	1124264.063	3545327.009	3253846.723	5732135.138	6561894.406	1973185.273	1709460.507	896997.6872	856261.2812	2841436.545	2197127.731	1043046.207	1009273.745	879830.8131	859478.3478	2953340.218	910931.7711	43817.57995	350375.7968	557165.9704	41693.0122	402829.6943	2628394.142	2243556.968	2770302.053	2959357.428	3436790.338
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone	2538091.807	2755251.85	2312928.032	2556317.957	2951366.325	2869226.576	2330160.768	2516972.538	1669419.69	2153891.157	2222001.68	2519348.081	2425075.962	2476898.94	2232895.953	2334860.416	2171840.574	2121178.39	2037159.385	2200075.376	2120810.729	2241111.683	2713270.735	2429802.616	2037301.542	2127137.945	2285433.061	2373619.062	2708908.855	2519033.558	4304007.776	4809051.932	6015943.233	3954401.746	6508037.325	6492740.469	4234247.35	3484518.546	3510916.518	3330346.79	2686480.498	2900595.661	2260403.161	3013143.104	2706051.099	2683590.105	2534065.919	2552017.774	2507954.962	2851196.243
3-[(3-Methylbutyl)nitrosoamino]-2-butanone	799824.2487	733097.3639	880793.7567	858294.2721	1079823.152	949875.6766	1171977.727	1118097.025	1159852.326	890951.9428	1668760.48	1575925.585	1985172.562	1839421.419	826115.6131	768946.1301	1786028.589	1713897.126	1173250.96	1287571.214	751858.6998	658331.7108	851097.4949	745061.9272	1837053.861	1627500.566	1508762.744	1367255.957	2375793.536	2030119.504	2157365.166	2054572.248	1252943.847	1160894.229	4467532.462	4700430.635	4063831.017	3741110.947	6684470.369	5888525.093	28099.14036	32077.47374	43277.84928	30742.61307	28230.66728	1691693.905	1736519.809	1814293.247	1651009.118	1724966.355
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline	588398.1075	654892.1704	575873.7414	805735.9439	1143229.093	1052768.617	772727.7806	698745.2645	992827.958	688802.6838	904638.5498	880905.8165	319158.2616	391448.6535	320419.7942	368804.1295	330491.94	339588.2756	458969.494	398487.2089	550702.4229	487932.9132	697831.3034	600089.8942	570907.0011	543900.2085	1156340.035	1243501.445	805641.5818	563452.5458	791645.2547	569115.5698	6562211.884	6305319.075	615020.3943	610911.0911	671929.5718	638752.363	818980.5304	801339.8941	96212.12731	72330.87588	80901.07591	65009.41051	66730.31352	387059.5583	402863.333	326278.0447	369081.1104	306361.5601
RG5927903	125373.1707	130438.5054	221819.1287	295210.1396	332463.3143	268630.1849	319443.6317	278705.616	434217.7164	318112.9086	411678.5078	221900.0284	191051.3507	195042.4612	183074.5415	166273.5337	525841.7615	286047.4978	283127.2858	241568.0775	293766.8041	255583.2607	171583.524	182651.4547	266081.0607	239711.3292	209349.5929	267376.7381	204784.6443	225525.9045	2116896.818	1376182.421	774965.883	688241.6432	6293724.973	7396988.242	734671.4273	777262.3749	1227038.793	999910.664	57188.46832	54767.29305	74832.1079	83218.03374	96585.95178	678896.9525	634465.6921	452175.0741	550474.1364	596586.494
butalbital	242884.9161	61776.71496	601066.8738	575637.185	288032.3318	268836.3066	167516.371	281250.0372	247745.6066	248896.4467	339062.912	82755.79389	281118.9966	343912.0737	254888.4684	236724.8568	108303.0127	124017.8777	256457.7278	244511.2629	428565.2928	377843.4664	236645.6108	263411.7352	108632.9969	598071.8279	243077.7215	268838.1413	608343.5119	513171.1771	2898942.699	2655423.556	1507156.223	1314328.153	6429314.772	6480804.111	1174184.513	1266928.423	1241522.907	1186396.705	35635.32161	73287.38578	60585.23055	70416.83624	62932.0695	339898.0908	342577.0528	423196.8544	407714.5109	412611.7859
Furfuranol	3883838.701	3654112.669	3707603.215	3261346.238	2987301.402	2673470.18	3397183.478	2845980.819	3618236.735	3019550.573	1466726.66	1861755.97	1699813.992	2094038.956	1778314.604	1426102.747	1944417.902	1613063.362	1769959	1971840.327	4951373.452	4165138.018	5129142.424	4464301.474	3347574.906	3577989.804	4738977.784	6456471.787	3993752.834	3658918.34	783459.8486	2105043.948	855742.2789	1232010.399	2951021.787	2847111.323	2421399.353	934203.1282	2520138.944	2171363.913	2250741.737	2010910.703	2146707.799	2391163.365	2386140.269	2096938.962	2012311.064	2264087.078	2153031.909	2382771.704
1,3,5-Heptatriene	691727.8771	612481.7637	1045305.58	950470.6834	512308.729	418598.136	786948.2632	634984.0228	1371267.722	1428962.08	1146376.397	841650.823	642921.7327	644954.742	776390.2096	612577.0564	948506.0488	1153258.474	884277.8674	941266.4013	715786.8682	533256.8774	564385.1928	672138.6425	1197029.684	1148422.541	698820.7949	388572.3569	1239103.4	1368355.457	6291481.085	5441345.407	4755099.433	4188849.817	4310058.022	4836892.488	4657980.294	4372259.584	5614332.345	5173625.22	276694.6628	283192.4965	240468.0526	276077.336	257679.4792	640903.024	640773.6084	783258.0892	734550.9237	783254.5415
2-oxo-9-methylthiononanoic acid	264957.0216	77063.45125	1126612.114	947996.6364	104946.9938	511892.5825	130133.644	93967.2586	370847.0064	142879.8643	106123.5843	90770.85352	657575.2376	666672.2271	183607.7848	285946.5067	280440.882	351889.2171	170411.0714	90620.04794	446159.646	214064.6107	380611.6866	218163.4317	844355.0312	783239.4725	146439.8628	106149.2594	1308768.957	1001636.143	6315284.874	5119127.901	2146700.832	2081368.586	4087653.025	4333154.459	1794894.87	1663483.19	1843841.541	1740544.176	39271.41245	50269.66784	43773.8341	41337.58124	38764.5847	428937.6536	365834.2492	320548.3115	472208.7671	447776.7953
4121	429240.9304	413794.6833	592017.1631	575966.7005	613949.2539	519872.9232	814131.2074	608657.9039	1029975.984	698300.9373	547624.984	594649.4865	507175.7452	540046.4754	363030.0658	327189.8294	778088.7546	912354.2633	1374176.771	1189532.799	388530.5272	351166.2795	1081475.796	763749.3127	686766.7935	681478.4791	471746.5329	568004.7196	1710575.612	1455442.573	6113550.84	6087946.184	4417660.045	3897359.465	5115239.501	5522046.837	2907149.714	2399890.088	1224357.869	1283514.51	41316.77488	50725.376	47718.27529	47844.61192	44813.23866	575089.4248	583961.202	639521.1237	611848.4866	615456.4366
N-Hexanoyl-1-(2,3,4,5,6-pentahydroxycyclohexyl)tryptophan	597237.3156	506812.1364	1009832.874	826086.563	572559.9158	697201.8604	606114.8607	560616.1773	1179745.367	936976.8739	880634.5564	737631.9807	609016.5534	541751.9161	731505.2512	586629.6362	735930.9126	526326.9517	744632.8424	696273.7023	727774.11	821235.8773	528823.3484	495336.4382	1102983.595	866972.0974	563097.4866	553375.0941	1210772.515	903380.6658	3675613.031	2443527.395	4367178.13	5085758.185	4211179.556	4459384.163	7566374.261	3635289.959	7778524.962	6730571.645	28956.04178	23412.33504	38963.96719	23360.6251	25867.94633	658345.0148	663784.9056	726574.2753	688930.3388	695896.907
NP-018348	104058.0226	62827.09158	271746.0096	194612.1883	74897.07105	59575.73469	143980.3237	136012.2513	246759.6875	169563.0491	109128.2574	86155.65891	133735.1471	69818.84108	358198.3982	57061.93711	158137.3204	147937.8093	104257.9563	91772.32032	181520.982	147605.7676	121067.3394	60450.45559	323248.9077	89359.05494	51928.50492	80506.88885	294907.4741	165064.9955	6551814.061	5736861.358	1661881.92	1688957.281	3605568.983	1578832.487	1788518.224	1543626.27	2548836.674	2547841.625	25341.0997	41099.44081	26542.40438	30714.70462	26759.75815	253696.6385	203674.2893	124126.6332	93519.61481	191718.884
9-Hydroxy-10-undecenoic acid	48201.37658	339829.8506	364178.9273	305937.7705	6341131.152	6042230.531	143942.7746	459828.1338	425416.3959	365236.579	3591237.425	3476256.209	361303.3181	54345.18739	198858.4318	226009.3154	1097067.637	1098345.788	269310.4155	227750.621	395239.2834	325985.6712	320181.7878	268267.9531	412749.2996	361450.2677	606823.9797	593675.7658	338909.9313	314706.7495	420186.0135	123495.9222	364869.2909	402940.153	473110.8794	485453.5027	337341.6085	294324.0752	134219.9877	449058.6841	181380.0982	159932.5924	209622.2755	39576.74274	198448.2684	155312.1376	125789.5108	144122.6527	218552.043	183648.4718
MFCD01182773	2396071.776	2033045.719	2636123.026	2439234.09	1779553.835	1524558.244	2693156.86	2567472.248	2395118.53	1959463.824	1344585.34	1219325.218	1400854.884	1286060.793	1607252.689	1371404.437	1408694.185	1296226.905	1373877.105	1263006.698	2732210.307	2191562.484	2236672.072	1822605.502	1869269.399	1933591.056	6258899.82	6158430.929	3066794.24	2809705.116	2486970.82	2488188.793	2624776.719	2410522.948	2504588.137	2496584.804	2741335.454	2521429.505	2793558.808	2436361.089	56802.55423	48658.03805	40264.57143	42103.05007	36003.42249	391571.9696	386627.2108	377720.6602	359431.8507	388772.3375
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide	1042054.373	849868.3696	485021.0826	465909.0616	1561457.793	1252521.218	1079943.479	988835.7039	4618442.501	3081750.197	769163.6932	617033.3579	1131858.31	1224956.887	977405.0524	749883.9368	956121.9533	852252.3365	3546988.727	2972817.801	995131.884	851702.3054	1170187.112	1062287.769	2043741.144	2108692.389	1220961.428	1004965.876	466243.4564	352656.2217	721458.8828	724355.5951	2007357.271	1726658.075	2223493.756	2210143.901	1652604.227	1554826.509	6776021.361	6266751.369	79268.95127	66685.07876	69608.17258	50024.55649	54932.75035	269502.3105	522981.1262	518748.1616	308221.0966	350195.0482
atractylenolide I	541852.5374	504433.8173	1111080.904	1014455.87	619945.3422	526968.1937	709422.0051	588567.9646	1366148.406	1331566.672	766334.3941	308755.1304	364696.5654	338101.8945	733858.3876	789358.8562	347092.569	290113.9443	793671.599	637813.4736	624945.6346	612330.031	566827.6184	517325.2535	615015.9665	629460.9174	796679.8504	871284.9388	1780467.537	1603581.703	5692290.014	5012061.188	6135245.583	5389394.102	5313608.81	5625592.041	2437486.459	2308253.143	3110136.439	2271582.989	43369.29718	37457.52291	57057.74551	35870.81009	37250.6183	553893.5695	566229.555	707710.1202	531987.777	658611.2132
2-Hydroxy-1-(6-hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl)ethanone	380790.5944	313509.8386	465061.7527	496265.4847	390251.1942	312547.0948	360121.2896	253295.8741	357666.3221	171858.2028	235746.4976	121374.9293	164025.9994	245586.0935	275944.7658	213508.3011	240479.7612	320010.333	164650.5534	81283.86142	352097.5935	292447.8946	331910.6485	317156.4159	237938.5076	395505.6231	217867.3163	517979.3711	807594.1487	480558.5738	6097358.917	5485239.559	1752961.299	1694350.759	1101258.999	1152800.454	1124661.842	1039750.939	622119.4724	521665.094	139722.4989	146510.1609	132956.623	127704.1466	117811.613	296810.3984	274950.9253	262948.4157	296258.7619	306636.4077
3093	367901.773	353059.9879	445388.6316	381280.1139	1151860.525	939713.9054	889645.112	788600.6418	995008.4721	837322.244	945126.1098	809611.3355	5949865.209	5333814.728	59440.58691	57378.28786	712226.043	639325.1038	459537.4912	414948.5607	783677.7275	624720.5268	180000.3519	158393.7405	3329849.684	2750100.037	271234.9148	302632.1932	61830.10153	89850.69918	114611.8273	114323.3026	76017.66604	73456.35595	298418.9098	295828.6834	93312.08437	98437.17641	564166.923	445134.7021	43622.83113	53363.04378	41930.27881	47930.83563	65373.60582	344753.2194	329037.9744	408007.9148	437401.8494	430778.8361
12-oxo Phytodienoic Acid	1327510.25	1188860.124	654170.0925	348950.3004	3329827.237	2822772.688	1430591.084	1220474.4	1482552.651	1068670.253	2198262.509	1781582.644	1780852.649	1584387.026	242940.408	132366.8138	3563014.387	2949457.697	824020.1506	758280.0338	1398530.692	1215816.168	870277.5585	767833.8738	2459426.322	2292714.487	905606.0201	944193.1345	412976.7183	240363.0219	341596.2835	249021.6246	153136.4473	127495.2217	3001760.604	2691006.374	2194518.413	1946909.484	6211265.469	6352768.964	159178.1953	119547.2419	55854.05992	129743.0336	57642.52477	597104.0102	728067.8303	882139.998	787420.1915	608364.8137
Erbstatin Analog	655550.997	947496.2978	701079.6883	840070.4594	2224615.226	2890960.362	3183871.057	3581614.874	999972.7129	1293507.419	4359117.323	5248732.729	3148258.863	2627357.837	153984.2843	126212.654	152819.7966	155329.8104	1041018.489	1677903.553	2726119.623	2750868.264	111680.3737	124346.5022	1742872.53	1696378.742	2576079.496	2454704.241	2144927.253	1828007.348	1009759.117	1752682.476	2183622.636	1787918.464	1090657.886	1259203.807	2672992.424	3530274.033	1389151.323	1393956.686	175013.9256	112729.3532	183152.439	117970.9993	135313.7325	1459596.841	1414821.373	1277256.127	1482655.783	1377658.512
Hydroxyprogesterone	359087.5899	379749.4811	3049479.788	1871422.416	232358.267	231186.6714	169398.4999	173915.0545	353298.7846	260770.0785	895453.3633	962159.462	138604.7274	227540.0998	4559237.798	4358421.058	695318.3415	456285.2171	368587.5416	272620.7781	174103.6384	190811.8975	341645.6101	198761.2767	341322.182	355676.1532	172033.2919	192954.2003	6226465.899	5357248.725	626158.3446	1822557.181	276343.3791	725272.8704	816476.7863	790111.9994	613777.0893	516083.1895	528892.6012	651954.5819	36549.06866	33350.04181	46438.37174	30741.85138	32077.26353	120978.9963	108738.6221	125664.4374	85092.2783	151447.4903
Homoisovanillic acid	2914766.712	3463436.958	3289920.784	3079755.358	5172206.865	3323000.366	4843303.796	4113688.008	4250634.54	4205035.362	3414901.035	3091504.124	4376476.575	3620456.358	2292151.987	1849723.674	2544810.902	2801444.196	4335622.478	3748385.769	3723905.417	3393166.378	3275382.594	3317720.989	5620918.239	4536708.233	4209512.937	3177029.839	3313537.903	2618205.388	2905845.791	3586183.337	4135484.249	4243475.335	3731755.954	3516957.043	4063631.277	3453171.242	4832798.264	3978728.505	37733.62169	203421.9502	345887.3373	324041.8015	35964.15863	1725375.485	1652003.801	1932404.801	1813859.131	2047322.11
12,13-Epoxytrichothec-9-ene-4,7-diol	1864195.907	1961751.7	3885753.805	1188756.674	1377964.881	1502371.533	1618312.398	1465961.08	3986211.057	4391261	694766.782	661591.4634	903524.9156	828429.171	756133.6804	638703.1602	1222401.809	1115895.396	1979269.814	1869436.488	2045784.752	1754137.813	2466414.359	2271635.649	4060765.557	3988105.77	877514.7101	701310.6894	3231140.586	1490184.745	5494021.268	5658714.167	1410324.312	1423604.479	6339192.017	2063920.787	862189.7849	865244.6174	4753361.614	4229959.212	782375.3217	793716.9188	722502.93	675511.6865	597498.2785	667822.366	663558.8395	679302.7389	605047.6836	692853.6234
Artemether	657733.4861	529293.9475	1139941.299	1183649.219	809689.4111	667199.9453	740605.5508	663806.697	1519899.164	1623155.092	949527.7755	824091.9801	939935.4885	784417.2089	947879.1529	770434.0505	826733.3074	711922.3041	1145862.197	984414.4971	886278.0884	763760.2743	781246.3424	600567.5194	1856235.005	1804330.627	729347.3714	709670.4388	2099276.59	1667574.042	5116921.329	5242570.403	2966106.429	2859629.459	4100977.07	3934891.892	3389323.505	3572314.427	5795210.951	5077485.27	49582.24862	159946.1858	50028.68795	212118.4802	182989.4669	954190.1613	968343.4132	893193.591	931252.454	863049.9189
4-Hydroxynonenal	2278371.546	2110477.72	1891970.214	1784489.801	2100081.878	1697139.778	1731322.504	1517621.449	1476557.11	1275092.539	1440261.685	1539769.808	1617547.151	1512489.282	1261120.567	1304020.648	1310129.517	1322481.005	1425304.397	1186803.461	2210314.228	1495773.463	2137790.507	1598389.932	1933194.185	1831153.034	5887934.977	5274650.624	1674036.85	1479055.147	1108857.073	1114833.513	1192013.624	1128521.393	1520387.886	1191835.597	975418.7463	965705.4374	933786.208	628259.5533	2090829.72	2269076.498	1818188.298	2426425.491	2083113.541	3184756.559	2570576.806	3269039.955	4197993.894	4451634.593
2-Deoxyhexopyranose	5023821.831	4955214.195	5352961.343	5095894.526	5257081.428	5400097.52	5279715.088	4393890.638	5225930.467	4596516.734	3001367.855	2539294.915	2923370.628	2741678.28	2636423.423	2327803.622	2981622.322	2615434.413	2954655.464	2820671.869	5262253.354	1788534.054	5274037.684	4526821.49	5599699.608	5005261.963	5317154.891	5157287.275	5274462.393	4062481.551	2499306.637	2210202.881	2853473.499	2557557.355	2738729.486	2451694.028	2491344.579	2065840.078	2437445.516	2041428.199	657124.5533	594898.4514	721366.2447	710328.2616	781401.4296	2416562.746	2422613.519	2480059.264	2503107.992	2458529.973
Phthaldialdehyde	4534195.421	4426576.871	4343178.547	4373052.327	5248689.709	5721415.689	5345053.275	3856564.562	3731157.654	4136787.889	4502646.694	4093632.728	3676773.246	3094110.319	3206521.994	3365968.053	4246425.089	4995536.892	3762261.793	3620179.992	3090135.829	3285564.191	5555251.726	4493369.186	4352293.946	4613465.99	3813246.98	4705975.346	4510900.654	3942315.239	2990631.09	2082573.583	2594439.618	3530690.497	2607543.769	2847379.119	2663438.136	2359872.908	2073753.909	2007919.923	1829471.27	1843304.364	1982916.868	2310419.987	2559985.71	2208949.721	2288611.329	2855700.323	2350093.587	2650351.806
3,3'-(2,2'-Dihydroxy-4,4'-biphenyldiyl)bis(2-aminopropanoic acid) (non-preferred name)	300658.0797	426874.3157	941012.3027	522325.9305	390887.2357	137275.5193	418379.666	290643.0518	513853.5977	610212.9036	200177.3214	578099.4034	495797.1094	723047.4373	874267.1336	337911.135	1187797.907	874315.0166	1718169.718	1525729.349	333410.8481	252912.5068	769195.7885	625797.8971	1013417.942	1127187.192	307478.8291	158531.4815	623248.021	833081.5898	3843908.363	3503792.721	5337106.798	5223465.595	4412505.974	3352851.342	7233726.607	5520224.052	3633600.943	2653656.016	22906.9583	17239.15237	31635.68629	18115.44225	19593.81117	850831.8911	845797.9508	964281.2004	1039462.632	897293.5422
Naringenin	140614.1489	142959.1471	419923.2129	355375.4836	2590828.287	2279214.61	165289.4259	119763.4539	158588.0137	226561.7004	5485945.356	5124285.256	699279.8318	533123.9225	128119.2099	122233.4674	114919.861	150076.2647	608498.5409	700134.0129	299381.1181	147092.0622	126234.898	100120.6355	359434.7548	327972.3294	1133548.863	1201932.879	171524.5666	141945.9684	1045194.038	366251.9239	452815.8989	224798.0433	436449.4763	440116.1291	310476.4756	273398.4631	356994.9598	352248.8718	38952.78594	38681.74277	45829.11224	36704.3085	37931.83087	273143.4743	273464.9066	240102.8174	231252.9253	245092.6784
Quinaprilat	838151.3516	679599.5361	1306426.84	1173911.176	268496.154	475599.5757	690768.9287	616738.5481	937890.6787	770285.7848	363837.0429	354669.7064	864407.9785	862502.9514	989610.4798	721222.0035	506699.5341	382068.2543	608800.832	553401.256	953506.9535	693034.4221	581103.8209	484536.6374	1352619.72	1257602.677	460161.5485	337085.9267	424774.5656	228001.8333	2676126.918	2844351.407	373592.0969	315201.3599	2223170.071	2176496.433	2032492.06	1828418.601	6459002.497	5169998.181	30317.39609	30250.74459	38959.05037	30323.36963	29760.15959	495731.8841	533224.2148	486867.1128	441199.911	427079.1383
3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,8aH-cyclohepta[b]furan-7-yl]propanoic acid	135734.8603	282081.7501	684970.1949	562421.444	286047.3482	394418.3193	700071.7029	879707.207	210206.0805	1217375.645	827103.8311	148055.9719	792107.2726	1012798.48	710099.3093	770914.9029	734317.754	722194.7309	1200251.318	1441956.449	5083845.377	3180982.371	740501.682	332427.4151	557362.5733	4850480.275	627017.4607	687164.0539	457943.1491	1287068.435	1294757.028	1852412.383	1366013.976	1227352.026	1602478.381	1614929.671	1189022.212	1402929.069	11534813.71	9934722.858	216372.5094	118856.5964	264522.4632	47041.63572	182627.8659	710662.8752	687857.1329	663862.0718	717022.3875	594544.0613
lycopsamine	6227170.227	6027210.017	5385371.002	5611251.717	5096253.569	4355209.903	4353311.504	4120143.416	4684332.731	3530456.381	851875.3088	719198.1592	702741.8498	578811.5591	338848.8817	280698.9583	656448.4666	575636.2724	405876.7496	333009.8868	5306536.322	4467879.15	6045284.965	4316899.908	5538677.291	5222978.708	3762237.775	4079284.961	5595291.294	4585622.572	1509786.702	1176797.763	1514685.688	1229572.486	1229540.851	1173005.077	1201413.271	1165007.094	1123461.82	779758.5636	26248.35496	79395.89598	29944.11122	92588.4749	28190.71428	649851.8407	584249.0327	607843.219	651260.3214	732291.6091
Ritodrine	2146364.064	1584915.921	577831.7318	726793.89	2243912.257	1569926.682	3405204.039	1383434.472	1934904.25	1519532.672	4994799.187	3554493.921	2008752.973	2341695.794	1357132.958	1252416.667	1367569.286	1341032.875	1403097.81	1183434.275	1754635.159	5291186.757	1968874.418	499174.2222	4123449.319	3444244.873	821437.0489	1024249.499	2459864.73	833046.9536	3824146.446	4012082.929	2772582.164	4005237.13	3549723.368	3735814.872	3637957.594	3381968.418	3458789.22	7303904.354	219235.7299	121515.8918	304342.0173	28387.93901	34819.96395	1100360.272	1624964.033	831643.3102	823815.0259	1097815.125
1-acetyl-3-(2-furylmethylene)tetrahydropyrazine-2,5-dione	87565.21173	102445.2521	246105.7905	267193.2339	87376.80593	99511.32952	68240.80054	90761.23155	67866.81685	57483.55512	269734.7921	291528.8512	184463.377	53892.4916	299521.8784	255589.1839	144698.6265	130182.8465	172053.2964	124586.3784	88873.07559	71514.48852	71808.58031	1275266.895	274477.6747	290965.0949	83687.43286	82441.72339	401729.5828	364626.7331	5677042.822	5133185.168	1568715.388	1551869.016	2338337.962	2184903.077	1840608.216	1711299.02	5298089.124	4796556.525	43786.08521	59795.6016	41999.99998	50198.92231	42305.49076	320565.2752	342025.4394	306847.5811	340252.7873	309917.8719
(7E,13Z)-3-Benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-1-one	71699.31194	75610.55722	71642.11906	105400.2205	556323.1516	346860.5026	95549.14531	80349.96543	119209.678	85148.52319	72210.36771	71653.26753	108309.964	69635.58612	72449.19445	88392.94054	272174.7113	135460.4235	80480.5518	75332.52998	137722.0804	130668.94	72003.11082	74411.3003	110118.0256	105481.0022	164513.5533	164962.176	80843.8957	77759.71982	163058.9171	78780.57407	73279.80271	72804.93784	109928.5091	84233.6911	226144.7063	91709.76051	412519.2935	274579.6007	73513.05088	74321.96086	103078.9361	79963.44079	78381.76642	4938132.405	4884459.471	4927697.973	4705503.197	5056704.192
C8-HSL	1716892.349	1485245.303	843616.8292	775994.968	658461.0717	444166.3154	888040.717	677279.1389	696196.9974	623909.8126	1068048.714	1058435.799	442455.3857	810795.9976	388197.1289	404503.1615	930005.1683	820983.2165	757607.3832	658785.7214	789217.421	621589.3379	1004560.698	917117.2199	750221.9894	754744.684	970215.1451	1070311.469	758702.852	828275.5248	1528598.118	1273928.151	3256932.559	2953493.319	1105899.848	1374875.582	5816950.945	5399628.069	1497175.298	1512858.685	29315.11296	55242.50108	54622.76726	45785.93747	64856.52977	553661.9231	556762.247	599840.0434	527737.0171	593415.0008
Nitrendipine	1244768.444	963926.6358	2021593.018	1835349.219	1061677.165	858301.5293	1884297.222	1605204.877	2084623.828	1884039.117	1256599.117	1181259.996	2107687.333	1907447.108	1483768.931	1277433.514	2168407.654	2099820.293	1546370.107	1575077.57	2050401.475	1680014.556	1398807.356	1122418.232	2040607.767	1777354.854	1106131.926	1049980.927	1855848.532	1827196.835	5412653.708	5110152.438	5015098.429	6008825.428	3738492.48	3777188.252	6371137.869	3876240.879	2610681.119	2708877.312	30684.6277	28520.76373	37629.61616	26966.77976	28800.875	1559672.167	1461282.335	1527393.134	1542013.629	1703794.923
5-methylthio-2-oxopentanoic acid	1419360.376	1172816.048	1827603.576	1447008.465	2169887.755	2001008.796	1696553.52	1670396.441	2188808.003	1804587.416	1368360.129	1127438.377	1790562.646	1695589.007	1572976.125	1450275.409	2309205.812	2353246.704	1319155.264	1356619.762	1991023.272	1647354.857	1845782.01	1740940.699	1678386.36	1823860.79	2140335.649	2104265.289	2044490.189	1633651.251	5632228.295	5043124.961	5237658.063	4863261.882	3997328.792	4109824.955	2864448.015	2986162.48	2486602.815	2994032.168	30962.10152	30406.31187	37915.2812	30118.13433	29772.50251	1353880.655	1365449.166	1532933.38	1266581.414	1505462.187
Carbofuran	1022503.929	893261.7343	1029757.442	901406.7427	1006928.001	846173.2965	1321405.173	1294259.46	2108684.052	2146051.563	846392.9053	834988.5049	851388.4672	771141.7458	1181929.226	1214761.436	901929.4652	890599.6628	973293.5093	890552.0817	1260724.285	1094649.737	1350733.888	1151094.144	2376815.262	2479435.649	1054641.982	1059515.549	1277403.216	1020403.373	3212237.449	3418904.708	3889755.97	3802085.826	4681699.523	5435831.433	6137710.571	5729687.245	5138011.151	5252916.281	27422.8051	27207.24293	33745.2571	34667.78756	26455.03102	962016.3508	961448.1923	978851.2529	1074916.334	967832.8867
2-Amino-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoic acid	1388427.102	1624182.497	1601724.791	1046537.905	1868056.926	2933602.514	2333616.548	2808372.009	1655980.512	1360136.362	6513235.977	6497934.413	2008661.728	2248740.372	973116.1844	808786.5818	5281711.276	4576185.871	2239617.794	2226977.037	1591447.397	1176581.652	545114.7235	623748.3807	3916566.302	3147401.844	1168573.94	1073665.037	751949.8554	600383.0968	2838467.158	982174.3982	878222.0674	871787.0778	626341.0749	1819224.947	1294682.413	453446.186	2095668.707	2528216.945	71843.0183	97892.60427	95259.49841	107744.1815	79362.65655	560888.1951	541765.4507	451076.7605	853421.3254	524848.0478
N-Sulfanilyl-3,4-xylamide	65685.2625	64425.70313	2196647.021	2169044.459	73281.61616	68226.42301	490297.7757	406659.9352	1041285.354	893519.8402	74250.41399	72344.58464	282172.9178	227650.3582	1821144.915	1605621.017	93521.25002	89505.17164	865254.212	727670.9685	868042.3456	660186.7867	59784.8344	58956.68919	92532.73044	81403.22785	61905.32928	63520.86988	4642769.609	3803737.29	5590654.854	5259787.556	62003.96314	58837.80667	76611.81756	84296.29556	111849.8967	71195.2096	89803.13853	90005.56542	46155.30552	62738.07129	53365.233	56549.36191	52102.91694	315326.9394	286436.0188	277304.8338	301685.0128	334679.9738
Troxipide	491156.4723	384227.0636	930586.489	810117.0483	662961.8528	426164.6233	796932.4189	1143813.298	861106.7793	914158.1075	855807.6019	477620.0666	1039924.139	737148.8717	445943.4702	367977.8094	712175.108	751163.4449	492640.4204	660152.9899	1995593.338	1797341.981	546255.5435	523651.1981	1678795.958	1264474.614	639924.9388	558610.587	1011791.465	1074191.199	5181368.177	5472897.262	2473867.142	2306491.904	6122835.801	3417150.556	3649507.166	3764927.768	4403353.864	4525144.502	30926.057	27261.43463	41518.81577	27302.46786	28941.55147	542687.639	576989.7627	562066.5466	507558.6433	505498.2971
Catramilast	2493092.42	3149635.757	874648.3096	793225.3197	1924596.621	2023793.453	1935673.846	2181563.693	1170776.284	995707.6055	8506282.493	8037564.882	2382952.901	2225358.389	377215.2776	428087.1487	5092286.84	4263820.287	1499553.496	1478403.368	2216229.729	2189992.051	4200496.801	2428124.589	3946548.877	4294226.834	1276835.408	1328976.486	606725.8914	578156.9221	1394979.384	775902.2631	557862.5741	599902.2315	632529.5792	563587.7294	502002.9799	479855.5303	645427.4658	1121344.943	25137.61398	173630.3377	24006.77776	38704.82413	91034.88989	457729.6021	452938.523	417579.8075	517502.5085	442731.1806
Cunaniol	457815.0936	435143.1424	1516416.644	1060708.031	790374.4763	488945.9687	1347977.859	1237684.796	729809.8779	1073002.239	1152659.397	829081.3381	2530320.456	2514327.565	787029.3023	917135.8365	648978.7531	500213.4658	879284.2144	1020970.956	2715021.017	2569235.1	369633.2313	493831.5527	1741030.559	2082764.779	644006.1219	405611.5237	2343082.194	2061559.333	3709444.252	4240603.733	2494384.22	2386133.428	6143352.336	5186350.626	460004.7905	739406.6904	931803.6447	1482125.12	35764.72093	36213.79019	44008.67947	32747.70288	32866.3783	826758.9583	794148.9072	886419.2213	865725.2908	931382.2048
fMet	2035049.067	2651861.169	4253069.462	3759849.8	5167790.204	4923032.68	3758228.933	3136927.869	2312578.324	4033821.319	2272316.934	2181527.345	4791465.373	3730541.045	1854957.63	2076327.622	2547179.96	2181849.041	3892156.985	3171524.117	4253600.12	2792067.916	3295752.74	3624784.91	3594043.64	5183547.694	3227310.528	3272958.479	3799824.313	3600952.992	3691308.247	2784503.401	2875345.965	2432783.598	443572.7343	4948847.901	2374348.064	2076914.788	596062.0174	5258086.139	26955.18715	23481.33748	35550.97333	34402.86304	26909.16489	2336974.097	2373791.044	2608407.031	2572167.563	2476385.454
Leu-pro	3342846.593	2490907.225	4038482.298	3660826.767	2587005.487	2036045.04	2641711.487	2066631.114	2891087.334	2336313.614	2082531.454	3194873.835	3802321.466	3110691.925	3600891.498	2367676.307	2611527.78	2213145.859	2544668.119	1893648.772	4970684.097	3304822.773	3114389.234	3058138.87	3399879.028	4513292.488	2101418.153	2007913.855	3820613.311	2783099.716	5347188.35	5177135.848	4205068.131	3940101.441	3802874.665	4815434.93	2805116.506	3434063.359	3537772.84	3583437.273	55656.43668	51525.58035	30615.69913	39052.36151	45961.19804	3029244.05	3094698.428	2346093.641	1963148.869	1560362.373
N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzenesulfonamide	437847.1518	276826.8414	1484979.096	1460200.677	1494052.969	1393050.363	1425751.754	1261514.065	1341570.248	1389506.568	326122.1211	559058.4224	950166.4865	1071771.378	1300869.93	1130633.175	336003.0033	293724.3143	989526.5176	839645.0615	1670714.751	1134947.625	865524.4669	723496.5865	1576838.373	1623115.227	1225209.402	1126062.051	930073.9261	669309.2488	3213865.459	2645181.366	2814805.651	2697227.665	4901741.783	5366056.837	1828570.04	2036207.753	3176861.988	3716991.48	29957.87471	35791.01886	32858.245	41976.59384	31330.77053	504556.3652	574017.7102	573728.4616	582346.3544	435415.8804
5-Geranyloxy-8-methoxy-psoralen	5144942.242	4306549.759	5131387.304	4940231.522	5577784.801	4665985.43	4675007.902	4294645.093	4877522.288	4098055.234	2368282.511	2173571.355	2752317.081	2429563.317	2273591.313	2240685.924	2448379.558	2322618.64	2332347.437	2096835.745	5124880.247	4218282.184	4860822.203	4042405.128	4983181.836	4980331.794	4667300.434	4251754.38	4331460.824	3506303.927	2409767.409	2262451.924	2549740.749	2384413.096	2356556.302	2198767.604	2250333.325	1932865.099	2137638.844	2015235.014	591604.0889	525506.6654	661872.6435	583515.4081	624788.5052	1842422.694	1924032.953	2090366.986	1976279.538	1926519.994
Lagochilin	2148661.713	1777468.141	174225.417	96151.06656	143099.3531	116191.556	5267647.301	4620278.578	4332112.131	3994039.432	118012.5834	69378.75965	2964203.481	2458690.745	61782.08067	115710.2924	849935.1529	560734.0455	2938973.64	2547536.836	4919907.158	3938787.46	5357031.407	4287869.718	3183588.865	3192483.982	63121.14046	72070.95763	116151.1694	76655.23836	387757.4022	334193.5951	169243.8436	101115.9704	4792960.583	4336306.013	4975285.217	4294805.603	3270935.302	3049734.162	56975.83027	63777.32038	61636.10478	62284.04227	58771.07768	727974.8176	725221.8595	752887.2336	689603.7482	758817.1415
Obliquine	1106646.595	1018274.294	509703.5918	470678.4495	5178241.776	4133893.602	2596127.574	2517367.572	395987.5808	431988.2011	4404934.406	3734582.855	1778725.269	1722802.244	325204.8699	295624.666	573918.4219	333266.8403	513444.9749	472995.551	2650590.115	1985227.493	851237.9224	822347.6402	943197.2528	497650.4625	772350.1721	712818.4807	413815.3473	382246.7	653843.1501	658507.2356	1143850.419	759881.6792	5318499.236	1054810.921	1707059.55	1372712.205	4855295.113	1152583.288	1082339.096	1051606.018	1242374.918	948386.881	1027183.18	542240.5558	429816.3834	451445.0309	741787.7582	584268.3936
4-Oxocyclohexanecarboxylic acid	1505843.722	1769949.645	5406029.924	4950036.168	918696.6921	861779.8481	312046.5578	263799.0282	1550990.357	1443670.414	805109.0836	864660.5794	402157.905	324950.4449	5396996.563	5515018.643	541233.168	667465.2302	2270905.306	2401470.072	368815.46	428238.6242	1055377.831	889694.0936	517755.9968	548137.9106	900365.1843	974172.511	4772882.189	4025294.024	2160524.43	2165562.726	491227.555	1397979.457	861758.2281	1116458.667	914062.6881	891956.544	1006342.832	994809.2482	543647.9296	29731.04603	632695.0696	514265.1324	504384.2262	687397.7504	666187.0273	767474.9537	813014.3725	805460.6737
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate	536878.917	499575.1038	672228.8654	602978.302	528091.6647	473935.6741	610390.1826	525443.1354	363263.9874	255025.3537	491191.2248	250698.1062	319924.9047	300103.6521	305461.1636	231402.7506	229591.1342	255716.2545	223391.9094	542029.2326	680616.1089	548183.1143	475983.0235	562939.7526	600100.2719	585038.3764	1171459.785	1405992.683	629418.5426	586871.6059	4349776.504	5455281.368	1425238.751	1278030.596	1183300.826	1263048.783	470520.1637	1030498.066	1024639.155	891237.3968	94017.35088	47338.06891	102255.6198	129754.5954	136872.5502	168207.644	155603.6478	125215.2565	163665.4937	195312.1391
MFCD27967839	262445.4482	1345926.889	567181.8398	445001.706	1134559.236	1071437.344	2337907.281	2021235.665	3658208.477	3046663.17	2600657.878	2105004.699	1674218.986	1496668.138	707089.2298	289349.6768	2237790.837	2122574.016	3823432.36	3067711.505	2124266.7	1394167.841	2041416.102	1300858.543	4581320.166	5002047.937	172194.1456	235117.476	287713.5033	255025.5397	562878.6871	511331.331	766453.9671	1206257.577	1548117.117	739739.7849	819162.2952	764931.0506	922276.3347	1944879.308	49904.61966	34269.11827	70520.69087	37418.97402	43531.18977	344097.6071	242718.1764	366694.0225	367096.0551	339512.558
1-(1H-Indol-3-yl)-1,2-ethanediol	1886094.778	1850222.548	2918183.492	3076915.556	2595150.409	2303520.914	845797.0216	730035.7558	2594966.989	2439412.533	376181.3578	477598.7203	330309.7649	370139.0982	1224489.019	1025350.86	3392476.682	2983140.137	1048321.479	955486.8476	497824.4517	529436.8885	3286825.69	3049152.197	2779139.347	2843701.335	645842.7336	542356.7204	1297735.752	1198738.597	5359104.123	5078627.242	5169663.006	4981266.685	3867418.221	3796422.454	1813935.925	1463175.755	5494203.714	5836918.365	29148.13141	78063.06823	108780.2473	27668.42072	27822.28474	1266361.473	1258785.843	1328399.65	1306129.783	1333816.644
TCMDC-132036	3559817.454	3240363.089	1711665.946	1644624.933	988182.9228	1001661.026	319812.8486	446546.6261	1149458.037	1064494.877	77632.84956	78706.05553	182051.8701	195849.0542	151061.0364	187233.065	94270.48513	143969.5654	132167.2223	109767.2664	4259302.687	3831075.561	2534403.637	2201386.158	2804864.266	2399835.122	2231734.406	2236289.043	351339.9093	476175.5714	1268772.389	1336850.749	598151.3912	391634.8717	1615282.382	1176271.576	889156.9296	254723.1401	1236552.588	1381635.824	84217.21227	45732.14419	62815.00466	53207.79531	43531.65211	137817.3725	148850.0844	73103.45144	79561.04225	117893.7482
N-(2,3,4-Trimethoxybenzoyl)glycine	114669.3242	100900.6398	504423.0378	460034.289	562187.4258	551063.3598	147057.2782	257195.325	154384.3062	158805.7082	304856.828	1115143.566	318238.7085	358396.6347	218679.3927	85278.51131	335780.7115	392066.923	309320.2192	505883.5654	201885.6886	134861.4117	199278.2487	174736.4559	1102305.637	3348765.849	370235.7543	330040.6289	470402.4128	668643.0106	642744.1921	5486984.432	341774.7476	364111.8043	5068324.172	4867840.876	385841.0775	353382.9054	4152211.186	2741474.978	26107.80215	26859.18728	31381.30215	25572.04825	25068.21792	175267.7764	95343.63194	214465.4819	208653.1818	175905.4965
delta-Nonalactone	2712100.897	2681060.392	2285672.636	2135712.266	3562637.509	3154982.441	3920617.317	3370712.568	4932238.621	4875212.805	2034416.23	1905086.837	2370701.866	2446088.107	1743437.492	1707715.37	2630757.002	2457969.941	4821988.913	4471328.884	2465359.291	2041944.867	3819592.895	2577506.648	2839779.049	2421164.374	3012904.947	2910646.187	2572783.651	2228909.971	3121086.338	2734887.395	2571338.687	2203170.581	4955005.751	4181653.905	3642348.854	3105492.236	6404058.249	4267788.588	1018208.401	849885.3641	842152.2928	781031.8643	901427.2323	1447858.856	1192019.568	1235200.707	1497446.673	1688911.381
MFCD00048696	344412.4248	1234793.922	538333.498	687832.5831	412556.8754	430084.9056	127065.8149	422905.2266	574351.0265	608330.3926	1209225.217	306541.0492	414717.9723	427618.0383	392508.4117	347076.4194	575319.1147	532059.5791	439870.1823	1217326.306	527720.9808	455217.8386	1912433.251	138085.8411	784201.9627	840719.121	216464.9596	361659.8093	1297086.477	993331.108	4453667.809	5194544.717	501444.767	447847.5941	3744031.704	3165681.424	685277.8453	177714.6274	315924.4483	482596.4006	205441.0148	169840.8524	209175.2843	174700.6818	191332.074	386511.9005	377582.046	350569.248	277548.3202	390656.0104
4-Methylcarbostyril	884169.1369	957973.0532	1208158.78	1162038.051	1119339.588	1174118.277	1247113.73	1154562.814	1381356.121	1442195.293	1357450.814	1111726.256	1499454.23	1095593.287	1175965.102	1154267.351	1214722.993	1054609.745	1664559.032	1361866.154	931389.9948	957073.3142	861553.3501	715043.8156	1384899.876	1331685.231	892597.3109	883215.061	1697455.19	1911707.601	5405444.232	4348680.786	4623779.247	4132712.401	4979719.905	4986187.451	4572442.685	4242942.379	4462799.213	4137030.876	246598.655	220522.9055	293027.2414	244983.9221	247742.3578	746407.8379	709686.1247	651468.008	918516.8479	724839.225
3618	1812684.771	1421751.541	1232872.606	1222424.003	4336078.861	4035471.562	2043160.268	1852577.466	1579776.817	1254015.977	5037103.843	4637427.249	2391779.026	2187902.77	650794.1413	582823.7207	3995890.638	2092252.118	1485707.734	1354506.187	1658455.534	1227809.308	1074731.288	890906.7155	3433010.726	3307544.815	1331370.555	1355470.043	809548.0853	730958.2485	1424090.366	1286090.784	913419.7098	963595.1146	3659950.989	3256790.09	1683464.951	1602311.317	3676523.447	3470991.144	181678.4473	188467.0721	55457.45235	218520.2424	202338.6216	671738.0149	672127.6425	806683.8703	797381.3932	785426.5417
4-oxo-5-phenylpentanoic acid	3349556.235	1919843.429	3150398.18	2731891.174	2866972.603	2693621.477	2977348.275	2429786.426	2244902.527	2188720.225	1946933.433	1828913.777	2005924.168	1787956.279	5153565.77	3371924.781	2449643.174	2344964.148	2625287.788	2839782.976	1736384.113	1605144.169	2114147.262	1899231.816	1396383.377	1558470.341	2282756.837	2413522.02	2908482.909	2074027.203	3193437.738	3116552.045	5390779.718	4594519.945	4045417.032	3413889.944	4716090.921	3932569.966	4992507.491	4620482.144	187155.8581	213484.137	45411.15437	224370.4116	233277.2869	1167089.321	1138387.809	1345494.361	1118102.201	1379357.056
Teneligliptin	121337.3495	219356.4481	830058.2671	902050.6279	149521.7512	147211.9156	188877.598	175691.0117	201177.0545	297038.8965	723172.1855	520616.1388	176285.7925	342828.6586	443864.4176	392497.4161	332537.9695	265821.9269	586960.5964	382900.6615	165772.4572	192644.8587	109191.872	190426.6306	150202.3427	234178.8693	138074.3687	125447.1892	1103384.648	1104118.299	4601284.518	4670025.51	3393655.337	2403407.956	3570341.355	3985637.542	6402240.059	5536753.811	5675067.26	6058640.38	39547.68761	28462.94821	54476.55647	30665.39216	35156.69119	511977.0609	551648.3934	493005.3596	509013.5612	436330.8231
senkyunolide B	1579098.498	1747556.758	1645097.236	1554769.357	2227556.851	1901007.907	1762291.676	1677491.724	2253161.188	2090553.123	1751007.204	1509658.019	1398110.488	1178576.765	2469134.363	1991203.672	2131057.804	2329440.596	2794069.15	2336578.159	1204952.552	1017161.253	1548127.273	1365797.661	1299264.74	1691006.65	1475718.817	1714945.095	1217941.409	1009614.866	5037408.199	3938547.656	3725455.875	3270704.001	4927040.482	3907053.834	3806269.963	3155385.624	5364995.124	4762904.219	42383.1526	75725.11947	71932.70036	41909.77814	61743.01425	1016264.457	1084562.548	1326020.015	1198884.727	1137470.564
4-Methyl-2-[(1Z)-3-methyl-1,3-butadien-1-yl]tetrahydrofuran	1851477.713	1395224.362	2292383.686	2649897.988	2134971.474	2135282.107	1970957.403	1535011.818	1954771.582	1670293.514	2181779.365	2371044.642	1893301.151	1481919.854	1695491.219	1489553.441	2398779.401	2104383.451	1387666.54	1391571.198	2255496.632	1649659.297	1901510.866	1571108.73	3648386.425	3260384.604	3543822.038	3812300.577	2046127.108	2027368.95	5001830.355	4947335.248	2828164.058	2925594.421	4128010.993	3283891.503	4541831.202	3877681.754	4851813.119	3144326.808	1086077.376	1194195.621	1045375.217	1235652.947	1101434.656	2083164.05	1998911.722	1960835.272	1910892.358	2117532.789
folinic acid	290559.0001	236195.8521	325763.2418	296075.1715	216128.5606	184568.6319	227984.4161	399514.9376	208404.2004	199611.4541	243803.2605	220663.2491	245607.4979	225510.2552	292184.7463	295843.9486	221084.9403	245188.2129	2767959.018	2622648.757	4328547.372	4049881.879	279482.6367	301772.4909	349847.7286	408099.7387	166046.1152	159719.3535	347878.5846	462466.5194	1281266.568	795063.3516	405051.3927	4973298.487	585506.5422	583510.8686	528152.5811	445783.7591	576813.3417	603829.2255	24826.5957	34730.61803	28483.09751	29730.05123	27463.6438	657020.5371	654786.1237	686901.4088	676805.7343	700879.8282
(1E)-1-(3-Oxo-6,7-dihydro-2-benzofuran-1(3H)-ylidene)-2-butanyl (2E)-2-methyl-2-butenoate	400733.7627	422287.0792	184257.1127	686300.0901	263753.2864	236389.7683	231435.3791	216740.295	396471.1461	215593.375	281003.7794	231139.6911	327859.4204	229230.4064	313829.2858	375475.5941	4545150.951	4502473.388	389388.0674	569684.6825	180610.5585	168622.4582	460198.1801	152553.6207	330627.7423	338607.6576	218352.2036	254208.8264	421712.7008	181222.2842	1216075.261	871565.6205	596187.4397	849389.4841	967166.1878	1333354.614	700921.859	1060951.132	855669.7566	962103.1275	29637.36215	26924.83082	51023.98902	26889.54283	26421.00935	148702.3741	276094.769	165718.1013	272905.5797	228219.5156
Prenisteine	340544.7578	393983.1785	3085375.153	3016533.911	1975609.339	1668585.87	1331969.73	1462223.85	3247444.946	2384356.046	1515553.911	1766813.636	1309504.743	1214278.623	3685674.717	3439628.709	530777.3574	298283.1617	1405397.931	1322518.627	1560694.064	1275326.286	506567.9011	328577.2946	2633128.901	2408426.07	1631675.203	1779878.296	3253097.006	2681210.585	3698113.567	3461280.885	3120850.563	2597935.663	5304404.195	4893105.903	1397212.73	868245.3099	4843523.416	4538427.282	51708.53907	127930.2215	54828.19394	80725.94905	63939.82805	1086802.958	1050961.936	998072.7624	1121002.113	1068829.559
Formylanthranilic acid	1743161.211	1992161.137	2413504.933	2121063.967	2201804.727	1856764.66	2215804.14	1539976.711	2294255.942	2734075.875	2078717.423	2279522.252	2190334.559	2002817.326	1964362.422	2357244.621	1885916.192	1887261.551	1885070.048	2118056.789	1920117.433	1730483.651	2145351.744	1995742.598	1749682.671	2568167.022	1657961.155	1722155.265	3310217.957	2763735.657	4599880.565	5054975.476	3109517.802	3052910.872	4737750.234	4722298.03	4477228.124	3416752.899	3237981.681	2765760.906	238547.498	85628.64027	273882.3841	112553.6299	184659.7091	1961106.102	1800981.843	2052301.718	2307868.198	2348883.939
Pelubiprofen	819051.5799	742604.4171	704210.0427	529337.4315	1244184.145	1243495.699	967564.3905	684363.2179	3010937.144	2811188.709	668130.2503	635259.792	602769.3863	453807.8651	1446903.663	1415196.354	765331.1908	1002566.494	2294606.492	2256184.792	302382.6227	320935.7232	1182763.045	737964.8267	1000557.863	1030079.407	4370723.163	4412090.956	883187.4926	902530.2705	1722583.547	4205354.966	5445700.784	4662103.496	1716493.679	1670568.669	2414818.136	1921373.883	2773862.834	3515351.747	66622.50584	56359.10146	56683.20384	84128.16669	61284.74041	596371.0317	559698.7546	561099.246	516916.5707	644524.9956
10-formyldihydrofolic acid	1404675.579	1059114.171	4942389.952	4618111.761	686414.9812	680813.8428	2384417.116	2565601.728	5244411.232	4174470.087	756510.9239	654840.3799	2224242.693	2089073.808	1444595.524	1313501.929	3218277.534	3041410.498	872209.4863	915307.6508	4699245.235	4186828.865	1613763.47	1569481.627	4209024.972	3501666.961	684432.7146	525894.7279	3655165.182	3280499.991	3788100.499	3038953.153	2208393.7	2012422.154	3240167.205	2932085.428	4224706.889	3762037.459	2835140.526	2370775.705	34723.9854	34487.79038	41155.53017	33099.8564	33011.5402	2032598.248	2062397.189	2181503.126	2362450.552	2099080.107
2-Propylfuran	2152316.95	822305.45	1475331.946	1090425.3	1219327.912	802972.6019	1230861.257	1820551.5	1886549.101	1624624.223	979093.0031	837210.6232	646766.4897	800572.4971	723180.0684	799514.6414	920042.0318	647486.2046	873394.8304	781115.1179	903788.6499	2385779.667	1095029.291	918145.5477	1636177.112	1555165.51	1451034.628	1339097.786	1603236.148	1329132.377	4420004.831	2543933.116	3683030.719	5042694.875	2475670.002	2725527.36	1941253.664	1681577.107	2877662.886	3324762.842	270620.4412	917103.5595	880763.1201	210875.1886	1023077.448	958228.6771	939038.4684	768444.4676	941777.4807	807933.4919
Epitestosterone	558959.2536	597168.0066	1157889.466	1115950.781	2394846.167	1941837.02	400977.515	161486.943	356511.5745	291689.1058	4840155.112	4510133.421	280041.9488	248080.3065	1292487.89	1210935.634	1838928.848	2209583.244	301230.9545	372338.3434	367516.1656	84074.55047	498097.1249	395237.6557	645242.1422	686099.9449	1356245.413	1168995.352	3369296.977	2636011.334	2004350.937	2117397.754	2524135.436	2389462.997	873597.5888	944675.0322	783668.9931	662929.7514	434085.8808	358669.0059	42666.46935	57631.59374	45603.11295	47344.38808	41367.46083	553908.9585	560550.3454	597693.3696	697200.2766	577509.3659
2-Monocaprin	1229794.656	1037188.077	925304.4357	765076.7754	640349.8757	543177.7202	739521.423	669281.6632	484030.3657	434489.6088	1007774.322	849442.9692	718316.3051	617896.1855	597283.7754	492674.4146	829935.4687	647266.6789	530071.992	532516.8857	893448.5897	691679.8414	766372.5312	699889.9423	818810.1571	841967.3698	4649194.43	4802213.017	438312.8059	348437.2573	860400.4169	792755.1181	722845.4227	657978.6606	669403.4126	565277.8569	796519.1328	727948.6393	820994.7575	781334.1641	79791.03455	235133.8736	82170.36269	213816.5464	100272.7209	190563.5027	227067.168	291697.609	342297.7078	268088.399
2,4-DIFURFURYLFURAN	1778054.119	1590943.907	3761287.813	3858379.666	1840838.951	1466298.639	1083819.949	854911.7625	2805003.796	2872737.52	1932876.722	1588303.765	1515930.182	1373118.638	2625448.915	2312788.165	1167909.276	908650.6977	2329762.46	2482304.439	1031898.315	993196.0302	1432684.265	1306783.406	2918078.31	2741369.447	1440043.675	1057411.49	5136698.976	4201801.199	4188425.886	4080773.454	2237161.218	1754630.524	1076292.942	938807.1255	244173.4967	350912.8306	3314678.83	3133280.518	30526.88014	28762.95655	38947.19917	29381.63147	28667.02746	726258.3378	673835.4489	601929.5241	717855.0399	711293.1561
Lactaroviolin	1673379.461	1517794.415	4254957.356	4163254.228	775354.3973	672533.0673	787384.0492	728581.0915	2301311.249	1842400.985	62680.33936	54686.89266	61411.15503	105932.0821	179736.6849	80788.69648	2577201.652	2155232.391	213401.909	61077.25885	1024055.519	911638.8402	2632326.441	2234763.255	2301866.231	2199308.098	334404.7198	359678.6946	2126393.93	1823431.922	4743981.612	4306517.969	3317618.028	3015899.191	3689936.394	3341526.792	274590.9428	965071.3403	178527.9965	205125.0518	54182.95133	55661.46225	57478.73797	53984.80524	53233.00668	619837.6107	649358.9947	648283.2889	615430.7726	594119.1815
Sorbaldehyde	1241444.808	1112828.315	3153617.72	2477928.887	4962235.557	4591118.408	3415731.42	2971755.31	740247.2146	513432.5881	2418674.256	2311391.903	4084131.231	3761907.014	3914692.395	3729219.949	1202609.019	1073943.08	435314.0085	362189.6851	2553254.576	2158104.033	536770.1579	557221.6464	992557.793	1031228.739	2163554.645	2129223.393	1324081.318	1173450.563	853058.5735	789070.8764	1255275.249	1021093.222	2014313.867	1917921.488	906562.7571	829927.2478	1421375.422	1350795.907	232250.8107	59598.4075	765816.9857	791787.7567	751101.5575	896813.7037	876119.6039	942797.3576	882170.6723	980710.5938
12-oxo-ETE	790738.2121	664594.7154	335439.5258	314006.3191	3114454.996	2425911.111	950747.4432	720316.6862	337924.5038	514487.8304	1091594.093	937476.3543	1637761.03	1413652.993	152597.7841	213638.1159	4745374.174	4214874.666	331411.7533	193459.8143	661588.7982	622071.151	137439.8314	242780.4317	1559021.101	1581105.794	433976.7754	332343.7516	357041.0035	129238.0059	297863.351	105332.808	163861.8798	112296.2232	257765.6104	277441.129	186903.6621	168932.4743	618325.268	177026.3654	88749.35004	76119.18376	142270.2735	76918.3551	130145.8526	505534.9986	460240.8321	438820.9822	735853.287	476894.8455
1-(2-Carboxyethyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid	383178.6981	353809.7412	348595.9716	359996.3378	393239.9484	293177.7262	346786.6021	305708.7656	328208.6288	301474.977	335133.2763	322341.7651	398478.838	355453.4007	349628.6534	315143.8027	367311.7582	354799.7203	390776.7476	336886.9932	325138.8104	404210.7148	385573.8998	323948.3539	327625.3033	326467.8738	310236.2169	321061.1595	393534.099	340692.1315	4593265.319	4462431.461	3066666.031	4186499.169	2297669.488	2380420.903	2285018.372	2516204.408	3198057.368	2638713.686	29325.97032	20994.38645	31387.23951	22536.82702	29400.27919	207101.0672	208811.9983	217781.629	411016.7814	411016.7814
(6Z,10Z)-4,8-Dihydroxy-6,10-dimethyl-3-methylene-3a,8,9,11a-tetrahydrocyclodeca[b]furan-2,5(3H,4H)-dione	183984.7329	122692.7895	455203.4458	320400.1544	218274.3888	197865.9886	147776.463	520330.2667	639072.9878	531309.4614	424283.8786	329193.3585	733682.2963	498207.2722	795484.4468	586644.916	171776.717	264219.6265	515455.0076	447165.7352	778337.6762	696903.5085	143151.7294	135488.3275	314743.9623	229020.0605	231126.777	223655.5195	254555.6868	327998.6314	4911889.714	4062162.541	2671263.391	2624676.247	1836819.621	1298667.828	846702.2314	680403.866	1859054.449	1167582.433	220190.5123	262683.6977	163866.9974	238778.1342	260497.697	349011.0904	315453.7137	364103.242	346669.9592	432897.6514
carisoprodol	452540.5629	430806.2903	900574.1788	921251.747	1685044.327	1342061.956	1399846.687	1359495.773	565817.7325	455931.8729	1327845.641	1176978.029	1408811.208	1348208.708	1875113.536	1445700.34	704995.9898	476272.6412	510921.0042	376125.8924	1284044.758	1017106.485	435023.705	413569.0282	793043.7472	865090.1761	243405.7114	218749.0562	651952.1248	478224.9645	1369417.432	1383896.405	1968485.665	1972248.808	4109961.795	4082974.732	1069923.385	961974.7702	2255200.367	2098886.578	44105.7368	104961.4188	40958.55786	65265.27837	63371.07588	163692.464	184269.6321	172115.7308	149247.9904	112227.6854
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one	454248.2136	385180.6994	324314.7824	285814.9381	168254.349	129096.7006	330468.6755	371015.2329	177591.8758	81143.78587	166816.105	189572.2071	204107.9017	163541.8436	180986.8058	186524.7178	328769.0331	328510.8957	628181.9689	591355.0497	255690.0061	183555.632	347396.0092	231818.5285	177994.1826	141393.2178	108880.1811	146256.5351	441329.2789	350137.1481	4012194.569	2600705.704	841662.9467	802196.1201	5767685.747	4620233.267	518332.4866	397243.1233	978855.3709	806969.0207	50134.11194	44364.69379	61863.71454	43619.31244	50537.31396	299772.4967	290368.3675	340077.0953	330723.5168	336849.482
ELK	186569.7164	176052.013	224024.1208	208785.0824	172969.6723	169270.7702	187708.5566	881229.1669	182513.5432	183497.069	232276.515	231603.9417	208180.2916	212197.8035	211760.5947	194078.3465	172073.4096	160447.5388	171667.1603	151445.485	831136.8642	255303.5841	261518.3251	735149.6863	298441.8214	2573982.38	146432.9813	130905.186	188375.1996	176936.4022	731557.4126	600055.778	334296.1753	306970.0765	710134.9807	1069149.27	610696.0395	426903.9161	4678630.792	4635508.713	50972.30009	88223.46807	50964.19583	69994.96508	59037.47261	184414.3606	4273251.054	164787.6024	148965.9619	4273251.054
1872050	3014775.207	3075047.029	2670791.125	2269632.964	1746100.697	1371514.005	2621516.975	2012223.765	2610702.884	2289008.816	2006747.248	2079236.399	1983123.472	1804644.865	2224393.171	2031990.029	2429717.267	2423558.449	1383251.93	1527463.666	2444557.562	2250753.94	4724070.265	4129954.942	1823900.366	2040009.679	2024851.67	1960650.149	4135285.503	3618090.034	3308068.795	3723181.072	2200972.035	2411895.616	1538108.793	1658630.893	2114988.829	2066962.224	1989498.096	1796079.132	973214.2107	1062418.354	989341.5935	1023531.487	1033085.021	3079386.331	3136984.864	3325687.637	3209181.584	3212180.59
(2-Methyl-3-methylenebicyclo[2.2.1]hept-2-yl)acetaldehyde	498238.9616	461416.7744	1128098.221	1101798.791	2575697.254	2230856.424	1762199.893	1422723.235	948049.5723	883249.8223	916541.3672	911002.6948	1654729.544	1583265.362	1623282.743	1396896.369	683573.156	538539.5016	810630.5381	841033.352	1081593.098	843156.4123	614285.7531	505399.3158	785173.3331	871924.6376	496932.9081	507054.6861	768413.4709	670517.7902	1374160.444	1322317.586	2264802.669	2073840.26	5203820.029	5134749.992	1609248.558	1061520.726	3116391.916	2653734.829	235399.3139	184542.1225	238928.4228	191966.4569	193777.7081	202960.022	188403.379	135223.6649	181841.9253	173729.6452
NP-020632	92673.56655	60270.56326	189743.5726	247294.1313	122057.7412	106976.7204	92946.12851	94259.90835	132272.9597	89722.21469	179224.7934	125187.9309	93913.31345	62157.37138	60748.65621	79807.42776	259473.5611	225336.675	77953.73177	83903.75995	125483.6612	61587.27234	118974.3561	126724.3995	227928.4789	258383.7412	68050.02066	114038.1291	198518.5084	292245.6145	4414850.459	4183921.429	1483072.322	1438602.088	790603.4846	616850.1391	108949.3928	88801.28413	734232.2291	717602.2409	55852.90338	54928.15479	64993.19032	58497.39591	56320.41042	219749.3923	198660.9487	155706.615	230742.6052	199757.5928
(E)-6-(methylsulfanyl)hexanal oxime	992702.5515	808571.0573	254905.4221	799595.7118	4292731.819	4699881.334	261571.8687	156321.0191	195141.567	631088.8708	118625.1736	141122.0924	195867.6669	133619.1452	101239.4982	232861.3785	222739.3067	333825.2192	213561.6021	272313.0285	885783.3436	705419.1386	923270.7053	721445.2626	725082.7522	699265.086	257992.3484	287344.0173	886706.5515	886427.017	573710.9597	430259.5705	487265.9444	372954.9638	559847.4007	660022.6769	374982.2061	415125.4357	1628773.164	498640.3348	154993.7945	181729.0726	152409.4896	161032.717	158060.057	284889.389	254998.1205	344373.5553	529810.2758	364276.6239
DSF	1967850.833	1935639.347	2106250.234	2015578.29	1697387.315	1301386.706	1637808.37	1322653.49	1347101.935	1144640.932	1514566.438	1256418.212	1286374.325	1362288.255	1242604.027	1188178.238	1346838.903	1095079.541	1469603.007	1204924.059	1517746.652	1356669.94	1717104.099	1515379.902	1770929.931	2041070.106	4651406.266	3589938.557	1911698.047	1533769.237	1240062.955	1225102.525	1485928.823	1152534.91	1035015.531	1243418.467	1108758.058	977746.0603	1226260.832	1079732.236	1470337.486	1942229.441	1615786.062	1917820.043	1926368.323	2327388.728	2414570.222	2110080.301	2663672.885	1937106.722
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol	644519.2491	493867.2065	557331.4822	453154.4178	186220.2409	232804.3366	295987.816	305626.9367	203474.9578	147246.2221	184421.4454	223458.1836	210390.8008	168595.9722	181605.7851	140140.9111	185774.8166	246579.1812	143334.138	164434.763	593812.8417	492923.3402	216275.8146	144436.9087	431867.822	441047.5501	4316037.884	4410692.17	179849.9464	159900.7773	697622.0505	584796.2517	360931.4276	332594.1711	600450.6586	529425.723	513642.0728	477463.6965	670959.1114	632694.1522	50317.09589	96027.22378	49908.11249	71242.62232	75794.20042	185116.8353	169152.6863	99971.25896	101675.1507	92935.18362
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside	154790.3718	269550.2713	571640.6126	618314.8645	349768.6097	240614.8853	391269.2943	366292.8981	191181.544	73074.10914	131960.2643	224044.7113	156425.3957	80448.81154	359962.189	139472.2534	182573.7856	115372.7651	77132.44102	245141.2844	256681.242	231300.856	371965.9877	178241.8994	131490.1758	88328.32928	442629.2231	490902.1426	1897567.207	1663030.734	2263232.663	2089423.506	4604605.802	4217177.134	2663742.981	2441766.079	583725.727	542259.7887	393428.9678	292740.7455	134643.6908	76405.53079	57837.15033	66689.67658	133356.0467	326230.1091	204088.2337	175769.9145	259857.7898	419162.6623
Mucronine B	2998753.066	2588880.543	3584268.315	3177955.043	1259298.251	1168781.443	1749940.938	1886454.066	2617516.267	2356638.636	739798.0994	1021100.223	1745265.578	1628050.498	2439064.218	2014942.062	1107347.649	693132.673	2237168.83	1758820.989	2716029.948	1964069.676	2376870.63	2035139.851	3849488.617	3386953.14	1657801.09	1139403.96	1014626.263	744729.807	1002824.992	932509.3253	1459796.324	833027.0788	1186422.062	1090397.989	1133274.054	1108815.217	5256857.209	3699501.161	222883.44	97180.05241	224438.7681	156796.5415	20228.28527	957276.9915	839669.8011	930338.6113	950147.6928	1134666.11
p-Benzoquinone, methoxy	4296685.364	3737662.144	3435991.364	3164204.368	3031186.654	2526896.894	2064475.942	2210831.53	4556010.154	4137991.659	2194109.036	2534549.65	819564.543	1040143.487	4119407.304	3866412.935	3459973.047	3292590.887	2287683.792	2132591.383	1131190.231	990168.4272	4253151.618	3779678.954	3783568.651	3461899.442	2349572.027	2769472.52	3079033.17	3096668.599	3963915.387	2930199.739	2114169.646	3169641.587	2285381.938	2233633.781	4442145.109	3177411.54	2064335.765	2463804.218	27055.92031	120682.1275	149279.4547	103050.3465	137657.4143	1254909.946	1203925.303	1358710.409	1487506.889	1459019.317
4-Hydroxy-N~5~-[hydroxy(imino)methyl]ornithine	1527578.852	1288116.078	1726095.048	2194569.873	1255911.1	1317840.732	1993521.725	1793099.061	3055141.775	2442781.326	821280.5815	974858.5448	1142149.643	1464043.984	2264415.775	270055.4903	1214784.203	1459439.477	1877377.126	2233464.349	1683017.384	1951189.342	473797.3673	446816.3153	1563274.988	2825034.571	1097096.483	984953.6617	3111778.362	1994799.599	3292645.711	4293113.584	1596021.853	2009633.609	1600675.483	594190.0302	4529984.747	3797552.826	738608.9821	2192143.042	49898.86286	43121.59353	59202.53164	44552.90774	75509.41568	1829700.027	1958521.599	1805419.556	1693420.374	1549212.746
ILK	1229695.101	1009976.488	186379.866	185134.825	2708678.384	2265587.555	1441418.953	1074917.51	482376.9255	330929.5586	4117826.197	3147782.013	750026.449	594608.4967	324899.8262	138285.6225	213137.9908	287519.7565	673338.7707	474753.0809	1138613.596	880547.5184	507292.0094	551783.6083	699180.3641	482086.4095	879351.1063	917089.7629	389940.6622	369451.7342	572796.6929	1560626.581	371922.845	523901.3244	640082.4277	624408.0616	489737.6703	481545.4076	982829.4539	909715.9184	44831.56398	39631.44738	52836.92157	38015.84374	41126.80157	664092.7685	557997.8477	638941.0768	636263.645	833884.2455
Clebopride	715005.1228	535839.5473	1563391.523	1212494.183	782077.0461	660047.1615	616617.1603	586847.8425	782470.0156	827993.0649	901121.4464	660535.3656	1171500.768	1076391.653	643417.9612	714654.7142	1017113.326	985182.1002	454958.5027	696953.0775	726827.9958	794881.7679	655734.3858	545434.5249	1283978.935	1356169.017	1570094.707	1430773.398	1160801.939	1183924.9	4014390.65	3688598.669	2042755.1	2128901.798	4417271.967	2865759.226	3138188.214	2979097.204	1611057.456	1591360.58	43922.58331	51440.52567	48777.75497	48706.16343	47805.42087	469752.4962	533449.8939	760377.0061	605089.6027	640108.3383
Cortisol	753865.2392	877565.3912	1953301.345	1696930.051	725521.1179	628452.9936	470035.7366	357983.2728	1944690.115	1657956.646	1330229.969	1153474.767	327980.9327	647715.4152	952199.4714	933814.0548	1151970.411	801238.0317	962684.461	1153282.1	468433.1015	718304.5967	713026.3084	713678.3303	1563813.744	1722942.866	1307080.882	1592359.748	874535.1171	1208857.753	1466656.377	1691188.415	2233633.985	2371656.575	2865473.424	2755083.528	5141621.308	4787633.671	3341198.565	5008855.126	61868.37284	44486.88437	71997.85996	48872.00874	50699.10301	716698.7687	710005.8646	682760.8449	744547.8635	694850.9012
3-Phenoxypyrocatechol	1008927.631	856146.7436	1573537.932	1408705.375	1162483.449	1144445.563	1113296.791	1159454.396	1965744.926	1605846.022	865171.8581	1010419.55	1227429.812	1072814.975	1462238.385	1246807.591	753685.8456	651018.2995	1413069.326	1305743.722	1376616.255	1204342.127	1059078.125	825730.1954	2017140.124	2098073.586	990436.9277	1087815.663	1725205.983	1433660.503	3906860.657	3865789.862	3250426.198	3129609.831	4491081.254	4377338.293	2251902.417	1851416.045	4779843.249	4719005.037	31703.62656	35361.78982	39627.58143	33247.74212	33191.68789	846779.9203	816461.3084	866811.3198	889540.6607	916234.2632
mefexamide	165290.5437	159889.9712	165578.7766	154635.2861	157059.9256	148105.7949	231497.3776	224075.0453	278644.6933	242131.6014	117019.4442	115107.3455	169455.1471	157225.9143	200412.6989	180891.1589	207680.0656	186554.8432	228046.7081	210973.2571	181140.5242	159932.2372	194974.0581	159675.9494	238395.196	230959.5976	141792.1377	139567.0405	106261.5186	93949.86401	264367.0815	257934.8475	199810.7913	191083.6714	4483266.023	4419995.537	761300.5403	1561768.516	639389.9794	553744.9028	19623.48018	55117.9751	27472.04791	16691.02909	30436.31552	113229.4651	197253.5951	184222.496	139685.0795	152510.7358
4-Methyl-2-propyltetrahydro-2H-pyran-4-yl acetate	1529222.336	1429421.42	1497667.131	1390845.424	1300750.067	1268923.058	857870.953	818706.0518	932654.9701	668042.8478	226286.8754	941994.3055	399567.922	475727.1646	211574.6196	177581.6315	728905.434	584797.139	170882.3889	238314.5229	1325126.258	1123705.58	1078134.164	1133617.639	1079306.58	1312095.403	1323384.457	1031960.043	1286882.653	1344296.015	2185869.16	2544103.107	1423147.898	1190890.903	4066614.657	4182913.451	1187136.436	1207030.072	1623198.58	1469504.351	380392.4007	492239.4969	310877.0917	399181.8992	358152.5309	803287.027	804111.6511	806038.6069	101862.3581	405882.2601
Valerophenone	1582851.634	1378247.59	1132881.802	1345991.909	1576980.843	1577924.119	1430476.522	1626448.546	1988580.355	1659099.455	2104282.453	1940781.817	1773030.198	1857979.59	979436.3412	901706.9045	2925362.201	2426088.74	1512657.381	1345220.211	1260797.674	1170636.656	1176485.558	934849.7685	2793999.399	2786779.148	2168951.142	2068065.902	924046.7071	812511.7613	3862188.294	2790724.579	1793353.842	1566930.493	3443547.304	2970448.025	1932219.695	1610884.911	4273255.747	3454835.473	297424.4023	134911.3387	271445.2037	70798.05386	52614.78761	782767.4782	789288.5132	896875.1026	924553.0067	888834.971
Indirubin	178559.7241	192759.8586	225334.2779	100155.3201	438125.6318	294362.0534	159357.51	136250.493	162491.6349	281194.2502	106746.8846	92512.0844	315562.055	264247.7638	208802.4007	175566.3513	556809.5516	526467.7742	177821.3133	127272.0787	1086594.592	695813.1951	92163.86548	163589.9932	2161910.198	1777422.391	257074.0058	153424.3177	70129.29815	142727.6512	775500.3852	615528.9935	270196.2769	237464.6064	3848580.962	3165813.923	104797.2401	109427.4067	1067012.32	859336.164	694906.6146	53358.36424	505931.6411	59806.45527	61210.03963	3147408.364	3169522.322	2684146.051	2763319.478	2933967.066
Flavin mononucleotide	264423.1432	243603.995	374291.0316	316975.6443	375090.6917	343925.4858	363939.1883	337568.124	473516.6679	342627.3122	408370.1892	318926.1559	270599.1393	323014.451	312660.6386	236557.2834	327141.5444	382147.6558	339650.382	376400.0308	347177.3674	249243.1746	384112.2796	350955.6193	370569.3457	393802.7052	340484.3407	322555.532	423307.0106	350227.1862	462908.9336	452893.4985	493214.4075	474534.6449	602069.4039	585670.647	427770.8015	365266.071	602166.9233	576040.6411	36362.57076	32819.26144	45950.00786	34785.63841	35390.8363	3886610.553	4009375.475	3990532.919	3599521.323	3787136.813
Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate	986739.8271	847401.4477	1442647.431	1283930.63	838850.2425	788067.1495	969280.1792	797694.8898	1180484.585	1167463.045	744232.933	740881.925	891211.5388	1133288.324	1260929.473	1159768.877	960079.3381	965634.562	941163.0417	833987.1894	1084348.973	887824.9272	959050.2062	828622.6854	1103222.974	1172819.952	647754.3833	580076.1546	1342890.633	1066763.422	3028149.701	2743614.144	2860157.094	2693888.016	4476376.401	3514139.044	3938819.497	3359524.145	3530617.453	3927828.081	28568.23329	26033.38445	35015.73285	27930.68433	27644.93153	744272.7952	709424.5146	680910.1854	709833.392	752911.3826
10-Nitrolinoleate	1016410.184	822171.4607	432547.1498	419973.5273	3209230.04	2398009.926	1515117.008	1148471.047	1414551.284	1209480.086	1866157.954	1420943.063	1949467.24	1487067.418	327851.9627	188428.7706	4185226.92	3327104.246	1582275.244	1189527.998	835680.7956	608981.4617	590161.4787	467164.2713	1925126.996	1710107	383546.4068	412064.2566	168670.7033	140614.6427	326553.9129	268478.5501	124253.6314	270166.8371	1676446.765	1564854.219	1368294.944	1094656.638	3533249.814	3124183.67	35879.13655	39522.44268	43942.36514	658805.4197	620551.2882	240283.3726	235055.2112	233613.3721	268067.8657	241905.3628
DELTA-9-CIS-TETRAHYDROCANNABINOL, (-)-	347956.4679	192340.8814	995701.3646	260252.9094	971861.6828	588599.6266	382907.9707	146464.2344	865095.5786	281340.0206	3300691.971	3067484.3	195975.7966	258214.6888	526497.6276	659689.1038	1337019.879	893963.9881	342864.0803	295072.7241	448593.4924	149444.7671	137016.6345	450307.7951	903280.9998	447676.1561	284005.4618	354256.7176	1308757.913	1426227.086	4148361.322	2088566.332	1406076.078	1535936.953	1441158.5	2500366.259	233659.2625	1038850.926	230534.5955	228953.9138	36111.41045	44828.90062	41536.51304	41395.37826	39315.57469	702706.1003	498362.7093	442822.5423	419034.0045	443393.6499
Etretinate	106445.476	99688.96148	90678.12029	86246.33805	105255.1197	95841.48819	82161.03453	84222.26019	86992.52969	80449.67212	109304.348	95168.03145	79479.2643	77685.25279	105087.1669	111263.1299	85564.17427	82627.23012	83212.78865	84480.28009	472317.8946	326913.0899	94717.86733	75803.27789	78832.4516	85666.42722	92571.7739	84051.94779	216832.9712	97520.06288	4082279.62	2608853.323	89386.90129	156789.8527	3870798.152	3020936.122	94975.53487	127111.481	433402.9496	335177.4134	64925.14663	68676.4701	128290.9788	64916.05189	65135.93323	610429.4932	602331.7868	629864.4491	577586.2434	645845.5492
1,7-Diphenyl-3-heptanone	622658.8119	621829.877	985910.6529	895073.1284	215391.2219	151625.2655	158761.8204	155527.2819	193833.0243	184330.5654	101642.1403	129382.6444	312121.2822	323577.9386	556480.8428	540325.3597	193353.2535	243242.5732	260974.2378	284988.6692	502500.9947	363439.4671	331387.8564	310060.0703	246124.6586	183539.2916	149238.0323	197220.5691	3318592.823	2703946.836	4108007.942	3428113.278	244360.3461	267496.7271	1567775.578	1527133.554	189926.8555	2116649.848	254842.6991	212763.6005	30248.34264	32559.71289	35964.1496	29538.30435	28583.4474	394080.096	386150.1268	369452.3887	444130.6799	383009.6475
(3E)-4,8-Dimethyl-1,3,7-nonatriene	2340958.025	2205543.722	2125017.774	2159176.544	1759948.978	1519408.743	1885234.74	1546809.778	1430926.349	1293946.703	1190022.686	1150456.14	1246406.6	957882.2207	940822.3192	999239.8416	1040682.269	928300.0352	962197.7502	992541.0028	2085380.053	1996309.382	1948546.72	1467161.535	2054140.785	2177794.954	4180981.094	4039180.69	1532723.847	1086102.587	857485.352	891055.6102	863406.9289	989486.3259	926263.7498	730402.8928	741368.5856	732277.6454	656505.2532	561459.9237	1353513.03	1337984.451	1213497.561	1432645.286	1231476.42	1640738.173	1733411.49	1870998.879	1842547.363	1683759.439
(-)-Lupinine	1079690.987	907395.178	1086920.245	976738.182	687533.6641	613822.8266	1093607.159	1045441.946	925911.5054	757994.927	429489.3266	410055.9852	573380.9248	430893.5553	551879.2025	424278.0856	468017.7117	422934.8191	559483.5021	448971.0902	1302288.823	1072011.055	874497.7269	818166.2126	882704.7503	863007.9991	4063387.049	4138313.278	903492.6598	868654.2271	1276059.493	1154964.196	945428.5971	927041.0166	1087269.957	1098979.07	1074765.569	939611.7078	1542658.708	1343311.458	48418.103	233902.1365	222134.8673	90232.73618	48859.58225	650796.1713	629277.0329	614319.0609	586956.6129	661501.9084
1-[2-(Hydroxyamino)phenyl]-1,3-decanedione	549400.0705	437261.3303	499296.7234	616845.0414	335583.8954	264955.7301	271365.1161	322359.2993	1790180.905	1644544.774	245499.7533	222559.1497	577681.2942	376090.6357	728179.8628	648117.646	335584.0163	450320.932	876133.0228	1018892.573	638862.8077	484524.0163	501160.9952	546955.4939	1134176.121	821203.3839	312123.7167	503001.0332	1024924.733	694093.3573	1548822.221	2489673.77	966223.3515	1225444.282	4159115.425	4792547.369	4973064.269	2800072.22	6493673.946	3583088.852	37983.30967	22818.08115	55594.49547	26018.17429	28499.65588	312329.8278	634517.0209	320254.7871	309852.7884	315527.4995
Phenothrin	469361.5747	243757.1262	377254.8393	338706.184	4373081.487	3937548.592	995363.499	881863.1976	466710.538	368283.8458	1443818.139	1629227.421	548596.9362	450336.5202	382468.8087	455643.3043	1666383.641	1845884.577	649087.6524	402043.3999	463186.0522	307325.2867	1199125.572	939270.1991	1161941.497	489684.4224	1436177.959	1120788.344	386736.8202	534723.2495	561698.5468	386111.9465	520755.055	394974.3424	613180.6531	624104.901	605565.7953	512020.223	1155132.854	1054946.695	29641.32438	25003.41087	40086.84171	25328.07751	27438.94319	271341.9405	578114.0009	548485.2898	245689.5852	271341.9405
2-Propionyl-1,4,5,6-tetrahydropyridine	567486.9637	691630.3055	4074758.532	3834897.259	649583.359	308220.1651	3310411.748	2930596.912	840140.5953	698488.2343	116570.8967	231042.0739	2412594.233	2197685.297	3087951.416	2610830.067	457130.9601	361861.225	558814.9911	653592.1926	3040514.213	2758306.196	579091.855	519150.1424	631959.5281	616140.6757	414603.7868	537825.9887	3675846.298	3195082.039	1395451.713	1239960.427	729546.5123	606695.8927	3602090.487	3788567.619	1187907.68	562203.8477	1309740.086	1256423.111	53963.70355	38735.84309	38953.46797	78324.67857	43283.5132	725860.4967	732990.2724	731762.7638	684073.9268	716459.1757
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate	474776.7472	279142.0127	242116.1547	269445.4819	481801.5035	512667.6717	359838.1424	323560.8029	797579.642	611129.3359	358476.0441	351492.2284	393583.9429	323711.2646	258673.1583	218976.1884	3898763.497	3812238.41	238180.4827	393926.5939	308196.7749	353483.2441	240672.8125	450144.2581	417420.0838	452722.773	404299.8853	285966.7767	162284.3839	234553.4639	258056.5553	124850.9655	193861.7159	260776.3348	650405.5614	201661.9821	110776.3317	553759.6102	281556.6287	639345.8079	261078.0496	217105.4167	295337.3081	282042.128	289379.0321	459314.5689	448251.5974	437835.062	513140.175	452532.4731
3-(4-Hydroxyphenyl)-2-oxiranecarboxylic acid	1322693.919	1383093.225	1586749.22	1468589.681	1446765.921	1082488.645	1232925.321	1008394.178	1166934.943	1379736.375	543881.3484	302254.3735	359249.0657	189011.6205	198146.0534	335848.0624	2167663.788	2312776.976	394658.7525	395316.5783	1356255.238	1073770.686	1865219.95	1471809.601	1575315.138	1599533.588	699280.3409	705575.4829	1040429.102	548062.2953	2139398.256	2048632.325	4094335.604	3685828.98	993011.4191	910038.9103	1102905.604	1079154.985	1572106.867	1589319.678	66890.33247	76526.01514	97878.37573	80558.45915	76164.92338	707160.7293	731588.2732	881164.6163	704424.4169	821644.88
Testosterone	340677.7994	324756.9099	183118.9617	106346.4003	4014551.683	3208116.897	291539.5757	203238.9952	237278.0465	249177.8176	1031293.31	1180193.98	459164.1743	466276.8578	84978.35914	77242.60838	1037628.956	963056.4949	78479.18449	125849.1107	455186.2552	393743.0971	155284.9441	75949.6903	260212.245	255574.7969	629846.8264	652443.9517	108688.1051	88085.9034	322949.0536	461608.639	87801.28874	82391.30447	259419.3461	281219.2627	87050.24865	92912.95134	139707.511	204533.1118	60383.0976	71005.66447	103295.0411	65517.49072	67478.7506	196158.9015	213306.9367	262070.671	167311.7287	227569.2723
4-Hydroxyphenylpyruvate	2443116.011	2212912.805	2673726.331	2481785.237	2070475.491	2126566.723	2647138.976	2382029.721	3693781.051	3573451.543	1949642.785	2042772.467	2091086.462	1960557.653	2020777.249	2006931.45	2674027.591	2350678.627	2187099.096	2448525.484	2409749.512	2083901.066	2657296.716	2228216.816	3465691.184	3533694.863	1904739.577	1807772.273	3274257.653	2759787.751	3749054.332	3562334.832	3894427.521	3715364.274	3362452.54	3604430.097	4254540.583	4300529.126	3531313.826	3391533.682	108140.0309	80003.15417	106256.8041	91476.78676	86931.81034	1576867.023	1483995.644	1579309.161	1650249.218	1737697.176
6,7-Epoxy-4,5-dihydroxy-2-octenoic Acid d-Lactone Acetate	1494113.394	1472805.529	3704987.744	3647146.568	1701110.246	1300381.591	1866015.484	1588427.743	2886967.067	2772415.284	1039126.541	904981.2642	1296153.539	1197089.44	2522438.343	2181743.631	1302949.7	1233607.036	1405231.348	1391422.304	2406123.884	1943045.705	1543991.467	1578020.268	2629588.904	2307025.532	1292438.236	1379773.562	4002721.325	3459936.744	2838287.811	3080966.108	3039660.593	2709481.115	2804330.721	2835053.756	3020826.604	2789065.461	1783251.793	1666784.277	36131.24204	119026.1145	141782.435	131643.3431	36311.81086	923692.8251	887009.2087	912010.1221	1008288.475	967059.2522
4-[(Z)-2-Aminovinyl]phenol	1395858.694	1428596.815	1494354.506	1475759.241	1351245.2	1303048.178	1662267.943	1231702.511	1509747.327	1157272.979	1195708.166	1209421.686	1534197.098	1322769.046	1313563.727	956779.785	1223581.258	1322780.496	1038761.574	922189.6324	3381041.947	1767257.714	1638371.997	1199857.848	3890531.499	1556917.388	1543274.314	1453831.616	1624305.192	1409084.252	1996398.953	2537484.623	1404902.464	1696120.564	2012005.365	1871068.68	1724161.075	2079294.485	2099993.654	1993042.287	976590.8942	945570.8713	1280001.14	31001.54525	870291.0329	726881.2866	755385.0984	797696.5234	632289.0285	740469.1133
ser-gln	1238450.281	1331408.275	789330.1475	591514.1953	487287.56	412140.2488	1384223.257	1170684.831	1181766.533	905163.5938	297084.6814	482930.8622	783931.5705	1196521.193	371904.1082	339594.0049	839511.9289	373734.9207	1141321.653	1091484.635	1117153.212	1295003.47	1898126.872	1620114.731	967869.4275	1218419.946	962369.3487	900473.0013	657955.1641	498018.9324	952492.0993	888703.0358	1366098.901	1178316.685	3773914.699	2239100.699	1529600.705	721831.3827	2634009.459	2478283.241	23735.42154	25680.97436	26302.60855	24976.26461	25360.9961	368888.3188	768380.2709	704260.4903	729099.4331	532331.7765
(2Z)-2-(3-Hydroxybenzylidene)heptanal	3110615.693	2946639.369	3217065.7	3017262.065	3835234.551	3275060.236	3265568.486	2832866.257	3514385.086	2944685.524	75371.88463	315434.9298	355622.8261	263772.0897	276730.3715	237020.3203	357316.4344	292215.3834	123934.9751	333623.5907	3011698.264	2462121.085	3341745.581	2612672.29	3080284.777	2678922.945	3091452.041	2943835.389	3288243.151	2733956.857	99390.02741	372861.3485	397320.1107	312637.4587	382177.6066	336133.5933	100826.0954	372735.7588	469311.553	271200.8491	200068.0523	206254.823	225364.7006	201189.2396	193289.8399	421059.5898	451463.1869	452151.9744	449708.268	391506.3166
Salbutamol	203002.7189	228900.0294	463287.8665	332127.5043	968619.8048	924336.6292	211493.7972	319793.9691	250522.9394	176233.3765	714576.7029	660927.1993	295463.4417	171165.006	169828.1513	200779.7276	668317.1667	759525.7791	198879.7995	212806.672	300434.1062	186405.6246	250826.7636	180679.0417	284894.4996	326484.4778	618049.2539	644925.0916	655882.1761	611772.836	3002758.637	3302485.457	3810442.413	3315147.908	1117713.772	1420563.971	1822048.641	1385908.87	1546560.321	1884251.304	35484.00606	39235.17704	42249.08418	43046.64556	33943.45517	178030.0414	157697.6229	151226.0333	229511.4383	189456.3815
Anisindione	119887.832	113404.593	308397.4253	164959.4129	140631.8513	137561.4847	235921.7844	119257.9827	151888.9194	169287.7768	1398996.449	1209687.078	297928.0993	273862.9968	112862.2231	107043.3573	156379.8603	138642.1097	121459.5499	105347.455	396099.2165	459520.3937	137328.6244	98050.39873	3442830.721	3614752.237	162149.2305	166597.4535	125071.5937	164084.1709	1519404.071	1384182.52	827179.9234	657378.5438	2016113.692	1625776.282	1330416.39	1123707.722	1868344.705	1753004.028	35756.97662	46184.03864	43585.29767	39980.61581	36177.81008	162032.697	163690.882	234822.8835	212207.1157	228282.946
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1,4-pentanedione	4022654.272	4291519.45	2273316.73	2620336.921	3017914.977	2896006.519	2743440.811	2555623.775	2082246.974	1961285.242	1107552.48	493723.5687	369162.9014	259392.3632	258069.2911	245683.7898	273023.2314	269164.8603	223804.8294	212730.3775	2950348.819	2332538.175	4046455.01	3203257.644	2893786.643	2612538.662	2732369.104	2476093.879	2158239.604	2229494.066	637470.8792	635474.1755	490366.074	463723.333	641397.0822	619123.1113	916362.8043	520365.7495	593996.2224	595085.0592	42758.72296	90829.26498	31327.06411	77561.18703	89789.20377	349387.7115	315457.4792	336917.6592	336632.9231	412807.5705
Cyclohexene oxide	253113.8983	349009.189	466935.2037	254040.87	1279828.335	906515.5405	1026653.824	817842.8885	970036.908	478639.9295	921958.1364	71055.08617	780231.5496	752519.1766	348412.6299	276477.8121	463628.3484	628014.0081	250083.7547	754457.4149	887717.9167	901237.1291	777616.9464	500205.5553	544489.1097	469261.3444	936103.4273	1194977.549	854460.0361	811495.5599	1935833.959	1828318.877	1483184.6	1092631.505	1874423.949	1613802.081	568449.5171	592261.8364	3962375.656	2753984.758	303667.0445	410988.2656	61759.42714	633403.2688	375215.0446	321055.6842	282937.9571	262010.7985	303447.4981	338291.0334
N6-(2-(1H-imidazol-4-yl)ethyl)lysine	1614597.371	1363238.273	2162418.687	1923999.726	1578351.701	1365996.378	940630.6184	766030.7991	3765787.16	3188802.687	913023.5887	767311.5906	1553583.984	1395865.905	899142.163	787638.2774	1236997.004	1065995.072	1758033.796	1570628.925	1012251.632	771621.2269	1402941.977	1161529.397	1472559.156	1327685.003	1301484.992	1205766.214	1620453.96	1267275.733	695305.7513	651005.4795	609833.8002	502192.2858	632989.4495	619906.8653	700276.3319	544714.1609	1314077.569	1181496.266	31752.89933	34587.26968	37595.50907	31247.46634	30124.15072	348336.8943	375497.3246	401178.2736	403276.4321	344263.9055
4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid	50980.30307	189190.8224	508982.1973	362370.8542	1601705.393	1443357.541	224240.6014	429002.1166	309069.862	334408.3839	1418650.673	812878.1714	369823.5414	290633.83	307780.1211	297220.0897	541076.0921	460126.8627	120275.3933	260437.6655	207228.2699	525168.1191	318337.4133	250560.4136	418067.6076	391657.703	1087030.88	1027893.768	692931.483	473485.2621	2772366.773	3465009.737	1690099.723	1641286.317	946845.924	755978.2794	608552.3706	382062.3291	510598.5127	520336.0363	175394.9141	35822.39317	41893.61412	33762.4672	156707.0647	244685.6305	254113.3791	331555.8381	225562.923	306778.9332
Methionyl-4-hydroxyproline	124926.2508	111773.4993	118547.0638	138223.7817	119223.4449	113573.5869	150417.7415	147255.5881	146866.2765	217930.8175	105547.6239	100720.3651	89138.43673	122995.6824	111330.331	104769.4905	104281.816	104976.9034	122507.9689	106703.9098	155601.0627	131673.7745	121646.3495	109526.1412	157810.8303	171552.3781	159173.7468	187546.9072	135415.8047	118734.3931	240951.4635	455918.5801	263153.1797	210048.8806	254565.8758	253952.2446	226609.4873	228521.2792	232295.2791	316703.2306	34464.6188	39653.89331	42626.07755	36187.35537	36348.68424	3304769.847	3320047.917	3448836.386	3424381.684	3403483.125
hymecromone	243670.5316	384861.933	208282.3566	317753.7161	178847.5615	178268.7305	820781.505	777722.1517	705770.0773	533508.3115	381966.5206	380515.7118	323003.0245	232869.3919	341594.8981	372696.7608	338363.5297	352624.0375	285223.6823	313216.2552	1457060.592	1371329.102	330103.4913	327098.9428	619820.2333	480144.7424	227286.1087	259101.651	223063.1326	329294.7666	1664907.531	1545156.372	463459.3214	308135.2877	765227.6503	639719.8814	451844.0432	678184.6471	3094342.894	2912054.939	119605.1746	173568.1305	103893.0833	58512.40646	52473.47432	305096.8911	290372.6152	263897.5827	223274.4521	274233.729
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid	145271.0359	149797.7333	191399.4559	167535.8927	489947.7213	412027.0276	181602.8898	180952.2331	121405.9194	106530.9287	180021.0689	159286.1915	101905.9182	103972.501	103402.6841	126592.7865	1064158.394	1299658.011	76079.19706	153896.0011	196779.0936	141337.4074	163684.0926	172700.175	229330.9487	200851.2823	319389.298	534010.216	189556.3213	170500.2416	236388.4665	341549.1407	3614708.649	3328449.564	326920.547	290602.4371	2344753.217	2540783.663	255434.3653	306599.3703	114327.8704	25887.18923	30200.64455	127847.1144	99857.47673	343250.9036	340792.9924	325333.0592	316709.8246	333156.1356
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	593632.385	636090.7457	1202613.275	1005881.205	1136752.024	135180.8604	364527.985	316802.7372	115040.9678	618990.7027	247388.7562	201252.7652	215830.3696	176516.9317	1190442.35	1227015.857	3336449.94	2312954.752	96945.5181	726468.8858	448771.7874	305214.9951	333830.574	312998.2431	732616.4034	108739.2722	382797.4512	431299.2482	1390550.633	1169702.643	1320278.087	1233101.593	649969.595	510962.3063	1494527.449	342796.7042	610445.4631	542072.5988	527217.5115	555952.2598	56237.35135	38416.82825	41463.08452	47492.70716	32786.84369	152430.4377	134606.2344	583430.3728	559220.021	190870.5293
trimetozine	794132.3563	617423.4274	166204.9447	222157.7286	819169.3602	724713.2751	942447.6618	855368.476	913284.9295	829405.4674	1094483.215	984061.7305	237635.514	162956.8542	686524.0494	648893.8534	1322144.592	1207391.67	890128.5553	929133.2841	182218.2087	55047.92238	810357.0581	575363.7158	100705.9388	53490.31208	455712.927	483495.0856	180051.9324	160514.2676	146152.655	99126.66178	1158477.128	1293590.118	1037287.292	129903.6554	3474840.184	1695199.629	3322969.155	2861017.872	19498.01945	31036.5871	24918.87217	26323.49107	23367.60714	321053.1685	366938.3223	371859.6569	289772.8754	278420.7031
3-Phenylacrylic acid	768475.3589	670184.0626	1223168.001	1395300.708	1611617.695	1534175.348	1209225	1259937.69	786485.981	535023.3167	3372078.03	2469540.213	1958109.518	1888733.119	370566.2168	297729.1625	1291062.832	1307971.474	763843.3336	603987.4762	1845690.964	1602235.285	572430.9662	527910.899	2689994.872	2339784.976	1799323.754	1552783.199	678062.9877	434021.2565	459141.1066	396845.0786	622049.3951	485237.6352	1012754.082	884727.505	529415.5605	629921.253	735174.8045	767424.5138	360535.4643	52967.56888	46180.94339	48994.66294	402105.0222	811393.4987	733906.3825	808229.3747	872622.9827	954497.8518
1-(2,4-Dihydroxyphenyl)-2-phenyl-1-propanone	1595053.525	1548996.816	1036131.926	976242.8637	1889312.818	1496804.585	1574195.93	1548055.708	1183637.87	815288.1514	2195599.481	2010642.058	2579984.119	2117827.309	351691.4236	334340.4768	2194671.586	2180691.318	1145528.716	1206743.75	1267850.111	1094125.09	499695.4111	478537.3768	3069610.008	3228836.069	243827.052	190296.2372	366652.9643	537587.0222	1972384.704	1801119.533	206270.6999	250521.6647	2008872.322	1688717.137	218162.2659	251295.7962	783875.4378	346490.4731	32986.19782	37156.52885	42276.63326	33716.91962	31858.39118	547349.1546	507634.5976	603301.2814	527697.5018	669787.6894
D-Amphetamine	1185551.407	1272528.576	1203279.001	1105085.282	1173284.277	1186817.307	3326160.862	3168336.599	1630892.94	1167771.267	1513940.635	1322878.183	1078919.924	1032689.538	2051969.494	1686110.29	1070150.211	1072498.474	1388698.479	1193964.611	1225278.04	1071527.084	1528583.44	1111461.154	1542762.018	1513674.141	1271601.274	1418599.455	1350039.214	1055383.384	901069.3394	1049864.343	981097.5035	1000777.149	774446.9122	516650.0746	383772.763	766668.2778	567088.7928	544798.5243	122252.9771	115671.1403	115251.8405	167934.5633	101878.8175	490013.4327	417328.305	356067.7842	408360.2982	495140.636
1-(2,2-Dimethyl-2H-chromen-6-yl)ethanol	301833.645	232094.0858	274590.0716	261107.2584	766688.2158	523292.8756	671485.9441	82351.69206	168488.8029	707324.4239	614938.1423	211616.2776	447727.578	347763.4757	537499.2248	299272.2716	259973.8085	715562.2647	493563.9764	398556.7398	245697.7357	200607.2169	211047.59	606208.7205	841366.0772	1022958.735	259048.3852	287698.2132	266519.556	90428.36483	2181891.42	2194031.759	1459592.004	1479235.197	1558079.134	1540995.848	1470294.272	1185344.287	3319675.918	2714661.545	56665.56606	69729.72399	50363.05283	80051.43429	162497.4534	126459.0408	118178.2624	128881.3185	73294.30693	144210.2691
2',4-Dihydroxychalcone	155473.2559	73562.49367	139538.2983	122792.1665	93964.30432	69618.01542	69036.80798	92224.72142	112651.4996	66297.53679	215083.2093	152852.0759	113143.5495	186788.3978	92985.39911	84718.44006	198405.3814	263317.3458	190587.577	275663.8567	92354.36879	67820.17114	135856.2989	122174.9471	148967.3729	139654.6827	114670.1657	114119.6837	74811.42411	130694.6901	492714.0704	585516.133	491451.1459	437806.7385	505749.85	427559.9223	857700.6705	792602.2823	795639.2987	660439.7946	71670.82006	142653.6077	71297.77185	133936.3327	72557.0498	3089451.013	3053006.418	3217995.763	3050734.58	3279361.467
cyclohexyl[4-(2-methoxyphenyl)piperidino]methanone	230834.4598	124183.1674	119758.7985	87987.52822	923623.4345	698844.9351	421706.2403	449029.2359	594203.6895	465676.1933	624384.4899	578559.2755	929807.4368	668789.7844	87269.07016	97136.24206	3173382.042	2870250.576	452312.6618	389445.6708	215865.5378	185106.5216	237233.5761	135585.8378	873345.332	854557.1329	148006.7426	113314.6098	108171.3863	103621.8599	240495.3251	833485.0323	462111.6481	2059568.607	536197.7807	505417.3479	329012.3217	203784.0447	331605.1717	319182.8888	33055.81868	29495.79892	47365.69089	28729.11784	29203.95938	133500.8305	131936.3228	135145.4453	160417.9551	130159.4701
aspergillic acid	188131.499	80872.95077	3051746.378	2941905.132	301272.5333	98201.78901	336931.6981	433344.3245	1191242.873	913860.0952	107593.2318	142094.0096	1685459.178	1414042.044	1156148.302	964264.2596	100684.8422	119153.4965	471317.6992	306554.2458	219345.3043	127848.5435	106268.0874	88605.71259	601718.8642	622909.7231	94163.05021	311606.4971	170652.1001	148519.2198	365796.8761	324452.0634	290019.7	283386.1488	509568.7527	445396.429	448967.0866	430238.7023	2206353.166	1707797.272	38749.23779	27496.78363	49214.27993	30139.1851	34220.74306	170967.3896	180820.3407	210577.4453	191200.6759	183117.0143
Lapachol	441183.6653	234902.6338	1008620.818	821704.5296	390149.5777	406938.3692	321613.5951	200620.0878	198095.9451	240086.8027	243268.0446	302027.4294	296923.0558	382886.9206	206782.1548	210387.4366	660452.3191	542171.4577	265955.5613	234634.7657	247617.3212	228549.9864	326334.1083	229277.7498	407561.1614	517331.9617	185230.6195	74725.32129	146989.7691	91506.42603	3080052.293	2330591.326	157188.8738	109983.3519	291024.2062	188903.6386	287981.5406	316446.6567	145163.7647	213896.1247	115225.4469	74564.94469	57775.5136	110424.4439	156058.7005	181117.2848	197872.8562	218604.5425	151383.2848	189163.9555
Azelaic acid	3387203.165	3279500.444	1070318.001	1707013.085	1037025.125	475096.5078	846996.3289	689348.8036	652235.4465	828279.5041	509732.8498	514759.6946	971833.783	525896.4595	632651.7636	444642.6312	1598243.038	1393297.502	508806.3424	461791.3439	599652.8142	1087268	1270604.129	761768.2512	817165.4523	973928.7752	273154.5299	810505.4221	710904.2978	912573.9224	2772263.055	3084986.122	2434378.231	1519767.953	2181213.385	1781651.562	2448756.39	2128273.624	1326451.321	2165415.947	199046.0409	221560.3205	224959.3967	213197.5301	209000.322	508079.1913	341292.0229	316422.639	382273.121	478413.3752
(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	68095.15035	93146.51761	116647.012	94092.63559	83008.67696	80129.1996	103282.5492	93516.9571	127927.8486	180628.6887	82116.82905	78304.40836	146349.8242	110986.0212	382412.6867	274035.9486	135610.9148	133684.4514	398817.0157	398734.7555	103029.9869	79648.0107	73231.1726	61874.52221	93656.01811	99772.67121	114845.0562	114621.1947	200292.6616	84347.85662	2500765.128	2259633.733	2290360.786	2049745.545	2501591.394	2500192.847	2422133.688	2089788.196	3619717.093	3588258.664	37902.91028	25292.52601	36747.02204	57570.26921	40523.59036	1446446.675	1387322.696	1126320.039	978560.146	1333061.42
Indomethacin Related Compound A	210269.7465	143977.2512	270257.6185	289908.5893	211559.7628	177839.4744	366836.2153	284275.5297	355299.533	419603.4677	225601.4926	202511.8514	303116.6555	198986.4196	128992.1919	90570.80407	362471.5193	380759.0522	280108.1699	211350.6845	326974.4711	199706.7501	315092.8307	256063.5872	427391.0479	412171.4412	173729.1891	199403.6726	800728.2634	566927.798	3135334.836	2963227.278	1743829.249	1681357.231	2554999.89	2399911.747	1295768.353	1171965.188	788025.6319	731002.4195	34090.25708	41653.65207	44130.46248	36576.50857	39149.01546	213029.9725	260175.323	312390.6065	251142.5731	215757.0455
3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one	642609.1642	685433.1906	1888055.738	1911924.672	1882366.585	1677425.872	1491155.763	1250298.645	303745.3549	325135.1609	1406907.792	1174617.297	1221249.193	1028474.633	1852359.933	1433458.191	3110420.965	3138933.994	292138.371	410920.5558	1247385.621	975330.4508	858766.6281	746731.7467	363692.6501	387419.834	1707435.717	1934265.336	457215.9707	1382862.635	635077.0113	624749.7372	563152.9912	561372.4736	761687.0778	731223.5974	609608.1384	553854.8733	754249.8618	709653.8984	33702.00157	32093.17916	68942.44069	32020.34084	34149.61531	862422.7932	849638.0245	837800.0655	771360.4337	869376.4918
Pseudoconhydrine	3346070.551	3177925.153	210603.7877	198099.3957	2183644.062	1901120.468	157812.2993	136766.4847	2659032.729	2142452.973	2817641.536	2476296.87	147662.26	131533.6677	184372.4955	178449.8273	2398691.6	2395049.086	2320821.653	2063735.129	226596.7313	201771.7404	2535988.958	2191360.037	257665.5031	243847.9865	1607180.787	1602307.215	250827.5846	152823.3274	438094.9869	502676.9826	1886976.745	1650776.947	388737.9653	285918.9961	265386.6188	256206.8033	313565.7682	309927.0595	27755.6091	127845.3659	67988.16035	33826.9308	75346.39062	386469.0642	398429.5429	417061.2099	359626.2984	387429.1115
HMBA	309242.6145	318859.5099	239671.5401	201433.2524	1810732.961	1662020.568	590090.565	540390.8264	604950.6887	529372.4852	3106796.23	2751862.367	477231.3273	463648.5005	100701.6071	101326.5525	941151.9739	797504.9094	360262.8329	372459.4313	355948.8504	286109.3556	304446.5496	231397.1792	838971.2435	865373.0777	574694.3672	608706.256	339701.2339	255344.9326	399675.8152	327114.4559	261559.166	268350.0907	1052104.833	1008378.442	464244.3805	381352.856	2827790.942	2458690.013	46234.31582	62005.36427	52890.38578	55707.01791	48151.95541	253860.5985	240984.368	248720.2332	263308.4073	274015.956
isometheptene	1934928	1948285.14	1776008.269	1669756.723	2219529.039	1935630.42	1303200.733	1140673.368	2385185.988	2059723.593	1648143.824	1550288.805	1817469.031	1497668.032	875076.7614	791357.9596	1815363.489	1613884.226	1059912.21	823518.6794	1216115.249	1040641.939	1520304.539	1292258.595	2013698.094	1933292.773	1697632.567	1724895.77	1374504.979	1106787.305	1751661.504	1703748.694	1085899.056	1077731.788	1979391.768	1908522.183	1211035.291	1214546.953	2707078.68	2462090.329	38608.35887	74633.80076	37829.17197	62153.80773	45131.20577	738259.1853	756248.3831	830341.8397	803144.5946	818898.714
cyclobarbital	310840.575	256098.0926	337951.061	320251.8743	262653.2378	283363.2193	296431.7017	267863.1705	245357.3902	259651.7363	338535.8046	246178.9606	337655.0281	281996.8996	268742.5337	275058.6683	438093.3919	390717.7892	319782.4637	273555.5182	343546.8251	265550.4648	264740.1787	182752.8157	175092.7142	244267.8887	123098.9301	153122.1996	421280.2099	281514.8267	1457491.14	1207051.661	864096.9607	881149.3873	3056909.669	3138643.68	1269386.959	1232821.939	1675876.351	1428199.219	40080.32715	53007.63804	44383.71324	48503.38404	42802.38259	177041.4432	195023.3152	225947.4308	188042.6043	189453.6241
DH2090000	246925.455	327782.1301	549985.0247	445154.6423	1649408.721	1408670.128	913091.8755	842708.6537	634690.1891	554115.6603	2678185.219	2751462.307	658145.9449	684752.7527	171491.8264	110031.8673	735960.203	709752.4916	551559.5304	498658.8145	1217412.741	819045.1756	139748.3911	230299.7701	1137221.717	929315.3192	691286.829	638035.2517	230567.5719	180866.5683	534956.3258	464616.1012	296811.8565	283517.6425	487779.8746	485136.4611	475211.5562	509884.1309	656377.9524	643113.8247	31329.919	103388.3486	149526.3275	102509.0904	117709.1222	275895.3144	258430.1009	291999.1286	326899.4144	312739.7902
Isopropyl methoxy pyrazine	226963.353	236341.7274	253060.9349	350207.2672	621917.8708	510842.8836	246533.2422	255932.1502	355232.3063	412446.8988	486173.0569	488669.1216	319280.2559	264984.6333	201873.6935	188633.2571	419983.3237	377356.9825	220244.2279	247634.6174	457387.6233	393902.8001	230486.9227	143115.9183	234060.6001	285835.146	369695.8346	333826.4836	466187.8169	403356.4659	1769358.303	1503728.462	3039706.939	3095363.813	2367632.163	2530751.466	1324258.371	1256202.786	1097655.311	1108967.31	50785.61426	61719.4996	36878.95575	30221.47031	30628.69772	183734.2551	209511.169	291682.5676	294741.6672	231540.1909
L-decyline	82142.55151	97900.66943	96926.10244	89863.25041	2994526.071	2766068.106	131151.3226	96705.80399	102274.1125	85601.98519	1893456.003	1583903.339	121868.6662	84957.13981	74421.52621	126890.8876	2342138.673	2206391.394	77263.86302	69483.74773	115243.6205	101438.795	95862.50935	89984.02329	168389.8034	138192.5015	101362.4809	106038.0343	81505.70029	72906.09823	256503.7103	228812.0572	148307.9469	146926.1442	216739.2455	206632.2317	154073.0854	144657.603	188719.8753	182834.2875	30661.2987	38764.78918	36551.92147	32452.32439	28405.26097	104712.5451	102275.4469	108113.522	151190.9465	119746.2717
NP-017379	207536.6206	189802.6234	248533.5137	392214.3944	192133.5605	191767.1066	688946.5007	650796.5839	319216.0867	241564.9909	1948593.996	1803734.182	941926.3955	757980.9629	139717.833	111787.533	324070.8905	148716.3904	278815.1279	115824.3924	2460434.919	1940375.942	193752.4314	168871.8104	2098139.474	2108566.549	185037.6533	159670.9731	384427.6866	168245.1844	3074129.448	3388310.913	528296.5526	406000.5619	1768194.081	1983114.952	193304.0202	179537.7808	1999527.348	2032122.988	24230.10114	74180.17148	23155.31803	41860.84924	29698.62415	188552.7482	206269.7122	203725.935	208205.3332	167830.7359
Hexyl Isothiocyanate	697885.8604	586390.064	915781.3543	800926.7453	581998.5433	740329.63	599650.0003	593681.6987	1231387.713	593690.6615	1932077.043	1701144.517	494439.0057	418138.9102	742859.2714	682975.3545	1003488.696	752616.2678	637131.6923	519541.4691	2155248.699	1683571.757	520587.438	445383.294	620804.9808	616365.2623	973344.0709	585963.8668	1033140.574	819230.0865	2634286.825	2347009.646	2055029.745	2044809.935	2616261.569	2412423.346	1305000.113	1693727.301	2817755.57	2434948.412	51430.08097	38208.55467	72173.36112	43247.37541	46353.97851	495471.9107	594600.6792	802857.5417	543500.7447	569838.4002
Threonylleucine	139100.0452	118427.7541	187178.8807	154953.4953	96089.62651	86524.11383	212496.6773	98192.13589	159986.8837	144233.0853	249298.5822	145721.8208	97375.10696	101751.8572	133454.8866	101481.5202	96046.80084	97477.14896	121648.6188	158568.8226	224967.0087	155148.3507	100323.2039	114796.1089	170168.9381	148802.3851	75949.84737	137304.6447	139747.729	127463.6266	446763.6519	430749.0339	261983.0567	249526.2822	416653.826	397018.2617	400867.3303	424780.2342	500452.4104	533822.5317	35966.07617	25380.51244	52042.27935	40644.42965	26841.64725	2521708.368	2527336.57	2448769.17	2406360.557	2448228.837
dioncophylline C	652006.377	362381.0199	1127692.151	1122305.63	719957.8793	703551.2661	351473.5927	361303.1059	777148.1128	617343.5615	1008319.307	896900.8521	468009.2761	399048.1933	859629.7348	551464.2066	600016.2847	671088.0532	625969.6653	508437.1084	647296.5613	614611.773	717120.8841	463704.9094	785564.7245	924574.9435	514566.0171	462516.1583	603152.9975	670297.613	1726347.667	1691847.74	1853675.549	1871560.931	1001652.029	821640.3023	1444461.181	2061417.479	1085050.78	773444.6055	26642.11241	45745.19536	30179.0135	34684.93752	31046.32933	396684.0881	343493.3138	232853.3422	282415.1251	288164.1865
5460894	676443.7947	686164.7626	815007.9688	774684.2982	704167.9362	705203.0789	679169.1082	595772.4628	485377.5296	385801.0961	596013.6172	429922.1917	561483.5324	475061.9882	404564.1041	319050.1343	214201.362	146595.9703	268926.3464	292470.046	1102772.724	734357.1061	778702.2734	543599.7393	719784.951	823877.819	635212.8956	498246.6585	437535.0713	513625.5632	1473722.746	1406555.721	1464085.592	1299872.89	2140014.239	1883285.277	2131175.82	1985047.175	2076813.343	2096600.483	15055.11598	22814.16959	16467.45579	18487.51997	16505.618	131713.5028	147742.6031	280265.5109	249683.2715	288619.2036
5-(2,5-dihydroxyhexyl)oxolan-2-one	1016244.429	1106830.491	592610.1067	431894.982	653503.1572	741188.0824	660116.0739	554242.1639	136185.3312	431757.1897	1198434.385	992028.0138	945030.4664	424891.1625	273561.9069	686237.2026	750465.1998	154107.0337	691595.1926	514393.7483	1378900.105	1074052.04	162511.4638	139517.8294	299852.3023	389596.2465	473805.4297	183227.3273	290394.33	633805.7795	978680.4298	2128878.492	321421.4283	408994.2939	1082815.613	741134.2882	260827.0385	274802.1696	1430383.3	288598.267	59050.01236	149236.9429	51346.03634	82401.75546	53293.77864	942267.3694	312013.2628	199951.5194	199951.5194	479903.4527
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	FISh.Coverage	Calc..MW	RT.[min]	inChIKey	mzCloudId	ChemSpider	HMDb	KEGG	PubChem
Creatinine	31.15	113.05907	1.551	DDRJAANPRJIHGJ-UHFFFAOYSA-N	13	568	HMDB00562	C00791	588
Phenylacetylglycine	33.33	193.07364	7.213	UTYVDVLMYQPLQB-UHFFFAOYSA-N	540	61452	HMDB00821	C05598	68144
L-(-)-Methionine	54.05	149.05104	1.823	FFEARJCKVFRZRR-BYPYZUCNSA-N	1544	5907	HMDB00696	C00073	6137
Dipropylene glycol dimethyl ether	50	162.12536	8.257
(2Z)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde	24	176.04739	7.712
Hippuric acid	26.32	179.05803	6.749	QIAFMBKCNZACKA-UHFFFAOYSA-N	439	451	HMDB00714	C01586	464
D-Lactose monohydrate	45.45	342.1159	1.591
L-Phenylalanine	55.56	165.07888	4.624	COLNVLDHVKWLRT-QMMMGPOBSA-N	8	5910		C00079	6140
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde	21.3	148.05242	4.62
1721512	45.45	115.0635	2.567
7-Methylguanine	23.33	165.06499	2.529	FZWGECJQACGGTI-UHFFFAOYSA-N	276	10883	HMDB00897	C02242	11361
Zalcitabine	28.97	211.09557	1.663	WREGKURFCTUGRC-POYBYMJQSA-N	1942	22498	HMDB15078	C07207	24066
Kynurenic acid	20	189.04246	6.012	HCZHHEIFKROPDY-UHFFFAOYSA-N	458	3712	HMDB00715	C01717	3845
6-Methylquinoline	18.29	143.07341	9.862	LUYISICIYVKBTA-UHFFFAOYSA-N	2933	6792	HMDB33115		7059
2'-Deoxycytidine	45.95	227.09048	2.007
N-(tert-Butoxycarbonyl)-L-leucine	61.54	231.14695	5.474
Pipecolic acid	46.15	129.07903	1.712	HXEACLLIILLPRG-UHFFFAOYSA-N	548	826			849
Cytosine	40	111.04354	2.009	OPTASPLRGRRNAP-UHFFFAOYSA-N	365	577	HMDB00630	C00380	597
DL-Tryptophan	51.43	204.08971	5.892	QIVBCDIJIAJPQS-UHFFFAOYSA-N	415	1116		C00806	1148
trans-3-Indoleacrylic acid	21.21	187.06329	5.916	SXOUIMVOMIGLHO-AATRIKPKSA-N	928	10607876	HMDB00734		5375048&
5-Methylcytosine	50	125.059	2.64	LRSASMSXMSNRBT-UHFFFAOYSA-N	263	58551	HMDB02894	C02376	65040
Nicotinuric acid	27.59	180.05334	6.158	ZBSGKPYXQINNGF-UHFFFAOYSA-N	520	61774	HMDB03269	C05380	68499
D-PANTOTHENIC ACID	69.81	219.11053	5.37	GHOKWGTUZJEAQD-ZETCQYMHSA-N	536	6361	HMDB00210	C00864	6613
Xanthurenic acid	10.71	205.03744	5.702	FBZONXHGGPHHIY-UHFFFAOYSA-N	789	5497	HMDB00881	C02470	5699
5-Aminovaleric acid	53.57	117.07919	1.659	JJMDCOVWQOJGCB-UHFFFAOYSA-N	251	135	HMDB03355	C00431	138
4193	39.62	100.05265	1.667
Isoprenaline	23.7	211.12072	2.894	JWZZKOKVBUJMES-UHFFFAOYSA-N	2918	3647		C07056	3779
Adenosine	51.85	267.0966	4.731	OIRDTQYFTABQOQ-KQYNXXCUSA-N	297	186	HMDB00050	C00212	60961
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione	27.59	194.08018	6.544
5-methyldeoxycytidine	40.91	241.10611	2.648	LUCHPKXVUGJYGU-XLPZGREQSA-N	1412	389065		C03592	440055
Citric acid	19.29	192.02685	1.797	KRKNYBCHXYNGOX-UHFFFAOYSA-N	352	305	HMDB00094	C00158	311
ornithinoalanine	46.05	219.12185	2.286
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid	55.47	201.11131	2.287
Acetylarginine	70.27	89.08325	1.542	SNEIUMQYRCDYCH-UHFFFAOYSA-N	4035	92866			102807
Valine	52.63	117.07914	1.49
N,N-Diethylethanolamine	38.89	117.1155	1.675	BFSVOASYOCHEOV-UHFFFAOYSA-N	2816	13842001	HMDB33971		7497
Pro-tyr	50	278.12647	5.466
L-Isoleucine	55.07	131.09466	2.062	AGPKZVBTJJNPAG-WHFBIAKZSA-N	2244	6067	HMDB00172	C00407	6306
3-Methylcyclopentene	16.39	82.07865	4.132
Cyclohexylamine	22.95	99.10522	4.18	PAFZNILMFXTMIY-UHFFFAOYSA-N	7281	7677	HMDB31404	C00571	7965
N6-Me-Adenosine	20.83	281.11221	2.116	VQAYFKKCNSOZKM-UHFFFAOYSA-N	10245	1798			1869
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol	10.94	150.05426	3.359	PQKCWHQSKRXSPN-UHFFFAOYSA-N	4332	10437318
Cyanohydroxy butene	40.23	97.05317	2.616
4-Pyridoxic acid	33.33	183.05312	3.796	HXACOUQIXZGNBF-UHFFFAOYSA-N	1	6467	HMDB00017	C00847	6723
1-(beta-D-ribofuranosyl)thymine	25	258.08496	1.673
1-(3-Hydroxypropyl)-2-azetidinecarboxylic acid	33.87	159.08949	5.19
4-Amino-3-hydroxybenzoic acid	29.21	153.04246	3.15	NFPYJDZQOKCYIE-UHFFFAOYSA-N	4992	121227			137566
2-Hydroxyethylclavam	38.78	157.07392	5.14
glu-leu	62.5	260.13706	5.444
N-Acetyl-L-leucine	48.15	173.10514	7.324	WXNXCEHXYPACJF-ZETCQYMHSA-N	512	1918	HMDB11756	C02710	70912
val-asn	58.06	231.12178	3.049
5-Nitrilonorvaline	26.32	128.0585	1.743
4-Guanidinobutyric acid	55.26	145.08513	1.755	TUHVEAJXIMEOSA-UHFFFAOYSA-N	233	486	HMDB03464	C01035	500
Aminohippuric acid	13.76	194.069	6.073	HSMNQINEKMPTIC-UHFFFAOYSA-N	223	2063	HMDB01867		2148
WKK	52.44	230.13775	2.048
N-Acetylnorvaline	47.14	159.08947	5.93	BSYFPUSAWVWWDG-UHFFFAOYSA-N	1373	270612			306106
2271703	59.72	231.11061	6.434
Leucylproline	61.29	228.14729	5.864	VTJUNIYRYIAIHF-IUCAKERBSA-N	468	3196828			3977067
a-Lactose	54.84	359.14244	1.593
1774244	36.65	173.1164	3.255
N-Acetylvaline	33.33	159.08946	6.112	IHYJTAOFMMMOPX-UHFFFAOYSA-N	1365	198159			227752
N-acetyl-N-hydroxy-L-ornithine	38.89	190.09531	3.36
L-Tyrosine	37.84	181.07387	2.307	OUYCCCASQSFEME-QMMMGPOBSA-N	2255	5833	HMDB00158	C00082	6057
(E)-p-coumaric acid	18.03	164.04733	2.325	NGSWKAQJJWESNS-ZZXKWVIFSA-N	539	553148	HMDB02035	C00811	637542
pro-phe	40.6	262.13137	6.678
Serotonin	12.73	176.09501	4.675	QZAYGJVTTNCVMB-UHFFFAOYSA-N	123	5013	HMDB00259	C00780	5202
5-Hydroxypyrazinecarboxamide	10.17	139.03786	5.555
9-Oxononanoic acid	68.97	172.10988	8.536
histidinol	33.33	141.09015	2.979
Diethylene glycol	50	106.06325	8.257
AL9450000	33.33	84.06923	17.172
Inosine	56.25	268.08053	3.838	UGQMRVRMYYASKQ-KQYNXXCUSA-N	1234	5799	HMDB00195	C00294	6021
QV1MVO1R	29.03	209.06881	5.562
epsilon-Caprolactone	35	114.06818	6.756	PAPBSGBWRJIAAV-UHFFFAOYSA-N	7295	9972			10401
N(tau)-Methyl-L-histidine	46.15	169.08506	2.938
3391	43.14	138.06803	6.664	KBSVBCHYXYXDAG-UHFFFAOYSA-N	3313	55447	HMDB29563		61527
Boc-Asn-ONp	30.43	353.12216	5.001
Hypoxanthine	40.74	136.0385	3.828	FDGQSTZJBFJUBT-UHFFFAOYSA-N	441	768	HMDB00157	C00262	790
N-Acetyltyramine	48.39	179.09435	6.659	ATDWJOOPFDQZNK-UHFFFAOYSA-N	7922	108052			121051
Urocanic acid	43.75	138.04292	1.774	LOIYMIARKYCTBW-OWOJBTEDSA-N	770	643824	HMDB00301	C00785	736715
Lys-Pro	43.72	243.15715	1.603
norketamine	28.21	223.07684	7.004	BEQZHFIKTBVCAU-UHFFFAOYSA-N	851	110322			123767
Kanosamine	53.85	161.0687	1.702	FOEXHEVNPRRHDY-SLPGGIOYSA-N	6234	144368			164683
Acetyl-L-methionine	48.39	191.06147	6.086	XUYPXLNMDZIRQH-LURJTMIESA-N	1377	395338		C02712	448580
4-[2-(2-methylphenyl)-2-oxoethyl]benzamide	27.59	253.10582	7.219
N-Acetylhistamine	34.62	153.09018	1.737	XJWPISBUKWZALE-UHFFFAOYSA-N	316	62805	HMDB13253	C05135	69602
Aceglutamide	46.15	188.07962	1.721	KSMRODHGGIIXDV-YFKPBYRVSA-N	496	158492			182230
Tetramethylurea	28.57	116.0952	6.279
9-Anthroic acid	15.79	222.06777	11.4
N4-Acetylcytidine	19.05	285.09597	5.281
Indole-3-acetic acid	18	175.06312	8.798	SEOVTRFCIGRIMH-UHFFFAOYSA-N	445	780	HMDB00197	C00954	802
3-Nonanon-1-ol	60	158.13063	8.6
DL-Carbidopa	23.81	226.09529	5.105
Adenosine 5'-monophosphate	47.37	347.06283	1.79	UDMBCSSLTHHNCD-KQYNXXCUSA-N	252	5858	HMDB00045	C00020	6083
Prolylleucine	53.85	228.14719	1.884	ZKQOUHVVXABNDG-IUCAKERBSA-N	559	392116			444109
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid	30.43	270.08501	4.503
4-Hydroxyprolylvaline	51.67	230.12669	4.962
Thiorphan	41.03	253.07697	8.789
5-Hydantoinpropionic acid	36.07	172.04834	2.544
4-(2-Aminoethyl)phenyl β-D-glucopyranosiduronic acid	62.5	313.11586	1.749
Nicotinamide	23.64	122.04815	2.593	DFPAKSUCGFBDDF-UHFFFAOYSA-N	517	911	HMDB01406	C00153	936
Pyridoxine	16.92	169.0738	2.343	LXNHXLLTXMVWPM-UHFFFAOYSA-N	570	1025	HMDB00239	C00314	1054
1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name)	48.48	277.11562	1.665
Succinyladenosine	36.78	383.10738	5.512
1-Methylimidazoleacetic acid	63.16	140.05854	2.687	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	491	68319	HMDB02820	C05828	75810
Creatine	38.71	131.06949	1.615	CVSVTCORWBXHQV-UHFFFAOYSA-N	357	566	HMDB00064	C00300	586
LNK	56.25	188.11594	1.599
Phenylisocyanate	33.33	119.03726	6.073
Methyl 2,3-dihydro-3-hydroxy-2-oxo-1H-indole-3-acetate	30	221.06914	6.483
albutoin	20	212.09927	1.648
Isovalerylglutamic acid	46.43	231.1106	6.539
5-Methylcytidine	31.11	257.10101	3.061
N6-threonylcarbamoyladenosine	41.03	412.13389	6.092
3955	75	140.12015	8.599
Prolylglycine	27.78	172.08472	1.698	RNKSNIBMTUYWSH-YFKPBYRVSA-N	558	4932143			6426709
3-Ureidopropionic acid	30.99	132.05346	1.743	JSJWCHRYRHKBBW-UHFFFAOYSA-N	221	109	HMDB00026	C02642	111
5-guanidino-3-methyl-2-oxopentanoic acid	70.45	187.09564	1.753
L-Glutaminyl-L-Leucine	54.93	259.15243	5.104
Meglutol	35.79	162.05263	1.587	NPOAOTPXWNWTSH-UHFFFAOYSA-N	229	1600	HMDB00355	C03761	1662
delta-guanidinovaleric acid	57.14	159.10074	2.543
3477	49.33	240.14711	3.26	VQDBNKDJNJQRDG-UHFFFAOYSA-N	2368	4679		C07807	4845
Vigabatrin	66.67	129.07903	5.296	PJDFLNIOAUIZSL-UHFFFAOYSA-N	3554	5463	HMDB15212	C07500	5665
4-Acetamidobutanoic acid	54.78	145.07392	3.033	UZTFMUBKZQVKLK-UHFFFAOYSA-N	222	17180	HMDB03681	C02946	18189
Triacetin	24	218.07882	7.151
gamma-Aminobutyric acid	29.41	103.06364	1.502	BTCSSZJGUNDROE-UHFFFAOYSA-N	796	116	HMDB00112	C00334	119
Bis(methylbenzylidene)sorbitol	50	386.17247	11.574	WOOQSKAMMPIQIW-HCXPZJNHSA-N	7439				90474944
(2E,4Z)-Heptadienal	21.54	110.07325	7.867
(+)-Australine	44.82	189.10004	3.56
(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serine	22.92	414.13838	2.509
N-Acetyl-L-carnosine	64.79	268.11687	1.736
Biopterin	32.35	237.08613	2.681	LHQIJBMDNUYRAM-UHFFFAOYSA-N	268	2288	HMDB00468	C06313	2380
Thymine	26.74	126.04304	3.062	RWQNBRDOKXIBIV-UHFFFAOYSA-N	677	1103	HMDB00262	C00178	1135
LQ1825000	50	127.09981	7.867
Adenosine 3'5'-cyclic monophosphate	33.33	329.05226	4.642	IVOMOUWHDPKRLL-KQYNXXCUSA-N	1344	5851	HMDB00058	C00575	6076
Allantoin	18.18	158.04387	1.601
Picolinamide	15.63	122.04809	1.74
Valylproline	23.17	214.13164	4.763	GIAZPLMMQOERPN-YUMQZZPRSA-N	773	8012993			9837272
N,N-Dimethylglycine	31.82	103.06378	1.558	FFDGPVCHZBVARC-UHFFFAOYSA-N	498	653	HMDB00092	C01026	673
Xanthine	19.61	152.03339	2.36	LRFVTYWOQMYALW-UHFFFAOYSA-N	781	1151	HMDB00292	C00385	1188
DL-Citrulline	40	175.09562	2.535	RHGKLRLOHDJJDR-UHFFFAOYSA-N	1240	9367	HMDB00904	C00327	9750
Tetrahydro-5-oxo-2-furanacetic acid	28.98	144.04234	1.603
Uric acid	30.28	168.02822	2.124	LEHOTFFKMJEONL-UHFFFAOYSA-N	753	1142	HMDB00289	C00366	1175
NP-019374	65.96	184.10989	7.745
Hexanal	24.07	100.08788	8.258
Imidazol-4-one-5-propionic acid	32.56	156.05344	1.754
pro-trp	30.85	301.14245	6.943
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	26.72	298.19297	11.91
N-Acetyl-6-oxo-L-norleucine	61.54	187.08444	1.651
2-Methylthiazolidine	24	103.04588	1.822
(2S)-2-Amino-8-hydroxyoctanoic acid	59.68	175.12024	1.731
Pro-Hyp	41.18	228.11081	1.609
N-acetyl-LL-2,6-diaminopimelic acid	52.31	232.10574	1.95
Valylglutamine	62.86	245.13731	1.707
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol	31.75	240.08579	5.065
Valylvaline	68.92	216.14669	1.731
4230434	50.85	128.09512	1.712
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone	54.55	184.10984	9.101
5-guanidino-2-oxopentanoic acid	59.09	173.08004	1.67
N-Phenylacetylglutamine	34.62	264.11077	6.738	JFLIEFSWGNOPJJ-JTQLQIEISA-N	541	83292	HMDB06344	C04148	92258
7098783	20.83	278.12667	6.982	UWVQIROCRJWDKL-UHFFFAOYSA-N	3381	48518		C18753	53735
Piracetam	44.68	142.07426	2.362	GMZVRMREEHBGGF-UHFFFAOYSA-N	2369	4677			4843
N2-Dimethylguanosine	47.62	311.12273	5.571
N,N'-Diethylthiourea	16.67	132.07212	7.219
L-Glutamic acid	34.72	147.05302	1.565	WHUUTDBJXJRKMK-VKHMYHEASA-N	470	30572	HMDB00148	C00025	33032
delta-Valerolactone	29.49	100.05281	5.31
2-Hydroxy-2-(2-oxopropyl)succinic acid	65.45	190.04759	2.125
(2E)-2-Octenal	29.31	126.10473	8.537
Melezitose	21.05	504.16869	1.634	QWIZNVHXZXRPDR-WSCXOGSTSA-N	788	190749	HMDB11730	C08243	92817
Isobutyric acid	20	88.05279	8.257	KQNPFQTWMSNSAP-UHFFFAOYSA-N	2753	6341	HMDB01873	C02632	6590
Phenethylamine	33.33	121.08937	5.586	BHHGXPLMPWCGHP-UHFFFAOYSA-N	1191	13856352	HMDB12275	C05332	1001
indospicine	45.91	173.11639	2.75
2,4-Quinolinediol	21.05	161.04764	7.157	HDHQZCHIXUUSMK-UHFFFAOYSA-N	157	6602		C16716	6864
N3,N4-Dimethyl-L-arginine	44.9	202.1429	1.605
1-Methyluric acid	37.93	182.04394	4.539	QFDRTQONISXGJA-UHFFFAOYSA-N	126	62926	HMDB03099	C16359	69726
Panthenyl ethyl ether	18.18	233.16248	10.6
4-Hydroxyprolylleucine	59.87	244.1421	1.747
Diethanolamine	34.78	105.07929	1.506	ZBCBWPMODOFKDW-UHFFFAOYSA-N	1792	13835604	HMDB04437		8113&
Metalaxyl	34.88	279.14683	7.099	ZQEIXNIJLIKNTD-UHFFFAOYSA-N	72	38839		C10947	42586
Edoxudine	36.21	256.10569	3.74
4-Vinylcyclohexene	19.57	108.09418	8.536
acetylserine	39.13	147.05305	1.816
N8-Acetylspermidine	54.62	187.16834	1.501	FONIWJIDLJEJTL-UHFFFAOYSA-N	503	110264	HMDB02189	C01029	123689
2,6-Dimethylpyrazine	25	108.06885	1.477	HJFZAYHYIWGLNL-UHFFFAOYSA-N	6563	7650	HMDB35248		7938
2'-Deoxyuridine	33.08	228.07447	3.124	MXHRCPNRJAMMIM-SHYZEUOFSA-N	140	620	HMDB00012	C00526	13712
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine	65.96	185.10521	7.896
2949	56.34	258.15768	2.02
N-Acetyl-S-2-hydroxyethyl-L-cysteine	51.92	207.05644	1.789
5-Hydroxy-DL-tryptophan	38.46	220.08465	3.095	LDCYZAJDBXYCGN-UHFFFAOYSA-N	254	141	HMDB00472	C01017	144
4,4'-Thiobis(butan-2-one)	11.4	174.07133	6.715
Biotin l-Sulfoxide	20.51	260.083	5.69
2-Acetamidooctanoic acid	53.85	201.13643	9.129
N-Methylhistamine	43.75	125.09543	1.432	PHSPJQZRQAJPPF-UHFFFAOYSA-N	317	888			912
N-Acetylimidoquinone	13.64	149.04768	5.728
Ethyl 3-hydroxybutyrate	18.18	132.07885	5.81	OMSUIQOIVADKIM-UHFFFAOYSA-N	6580	56334	HMDB40409		62572
Otonecine	48	185.10541	1.753
MFCD00025555	57.69	202.13177	1.757
N-Acetyl-L-histidine	50	197.08008	1.602
2-Oxindole	29.41	133.05277	6.549	JYGFTBXVXVMTGB-UHFFFAOYSA-N	616	284794		C12312	321710
d-Valerolactam	32.61	99.06879	5.189
Mevalonolactone	32.65	130.06305	3.376	JYVXNLLUYHCIIH-UHFFFAOYSA-N	492	9999			10428
2H-Pyran	18.18	82.04229	6.119
PEG n7	20.31	326.19386	6.41	XPJRQAIZZQMSCM-UHFFFAOYSA-N	1821	72017			79718
anticapsin	32	199.08442	3.843
1,4,5-Trihydroxy-5-hydroxymethyl-2-methoxycyclohex-1-en-3-one	27.94	204.06353	6.388
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid	30.26	330.18275	10.66	MXPXAZNVQUWDFH-ODFWGIBRSA-N	7786				72550682
phenacemide	30.56	178.07417	5.352
NJ5000000	19.74	185.11639	5.06
Dihyroxy-1H-indole glucuronide I	10.97	325.0797	5.837
L-Kynurenine	48.78	208.0847	4.58	YGPSJZOEDVAXAB-QMMMGPOBSA-N	478	141580	HMDB00183	C00328	161166
Taurine	11.9	125.01471	2.906	XOAAWQZATWQOTB-UHFFFAOYSA-N	654	1091	HMDB00251	C00245	1123
2-formylphenylformamide	27.91	149.04774	6.378
1-Methylinosine	44.83	282.0963	5.09
cyproheptadine	11.76	287.16605	5.271	JJCFRYNCJDLXIK-UHFFFAOYSA-N	2010	2810	HMDB14578	C06935	2913
Droxidopa	17.65	213.0638	5.905
Amoxicillin	14.29	365.10428	6.076	LSQZJLSUYDQPKJ-NJBDSQKTSA-N	1882	31006	HMDB15193	C06827	33613
Oxepanone	45.45	114.06835	5.802	PAPBSGBWRJIAAV-UHFFFAOYSA-N	7295	9972			10401
2-Quinolinecarboxylic acid	11.11	173.04768	6.381	LOAUVZALPPNFOQ-UHFFFAOYSA-N	1390	6857	HMDB00842	C06325	7124
Deferiprone	25	139.06333	5.13
4-methyl-5-nitrocatechol	13.58	169.03748	5.043
ascopyrone M	29.73	144.04233	6.047
MFCD10024834	41.18	130.11064	1.653	KLZGKIDSEJWEDW-UHFFFAOYSA-N	514	109095	HMDB02064	C02714	122356
ile-phe	43.42	278.16272	7.241
pyroglutamylglycine	44.79	186.06389	1.577
3-Hydroxy-3-methyl-2,3-dihydro[1,3]thiazolo[3,2-a]indole-9-carbaldehyde	17.44	233.05071	6.75
1-arachidonoyl-sn-glycero-3-phosphoethanolamine	80.85	501.28511	12.934
D-(+)-Pipecolinic acid	40.91	129.07899	2.052	HXEACLLIILLPRG-RXMQYKEDSA-N	1782	643442	HMDB05960		736316
DL-Lysine	42.31	146.10558	1.351	KDXKERNSBIXSRK-UHFFFAOYSA-N	482	843		C16440	866
Sulcatol	29.82	128.12037	6.983	OHEFFKYYKJVVOX-UHFFFAOYSA-N	2606	19533		C07288	20745
3-Methylxanthine	9.52	166.04811	8.167	GMSNIKWWOQHZGF-UHFFFAOYSA-N	217	63805	HMDB01886	C16357	70639
Thymidine	47.73	242.09016	5.109	IQFYYKKMVGJFEH-XLPZGREQSA-N	1230	5585	HMDB00273	C00214	5789
pentoxyl	35.29	156.05355	1.604
(4E)-2-Amino-3-oxo-4-undecenoic acid	51.95	213.13624	8.992
PEG n8	26.42	370.21993	6.614	GLZWNFNQMJAZGY-UHFFFAOYSA-N	1822	71135			78798
n-Hexanamide	35.14	115.09986	1.634
ala-ile	51.14	202.13166	7.151
NP-016455	42.86	242.12646	6.637
4-O-Acetyl-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-mannopyranose	42.86	263.10022	2.292
Nicotinic acid	18.52	123.03224	1.875	PVNIIMVLHYAWGP-UHFFFAOYSA-N	519	913	HMDB01488	C00253	938
(E)-Aconitic Acid	20.99	174.0165	2.052	GTZCVFVGUGFEME-HNQUOIGGSA-N	350	392201	HMDB00958	C02341	444212
Clomazone	11.01	239.0711	9.622	KIEDNEWSYUYDSN-UHFFFAOYSA-N	50	49469		C11095	54778
4-Hydroxy-6-methyl-2-pyrone	32.73	126.03176	6.064	NSYSSMYQPLSPOD-UHFFFAOYSA-N	1754	10229807		C02752	54675757
L-Prolinamide	17.07	114.07938	1.508
Val-pro	41.51	214.13173	1.986
2377	24.32	174.08917	7.725	DKMROQRQHGEIOW-UHFFFAOYSA-N	6582	13865630	HMDB33838		31249
Adenine	12.99	135.05425	4.733	GFFGJBXGBJISGV-UHFFFAOYSA-N	296	185	HMDB00034	C00147	190
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one	52.27	190.04766	2.421
AAMU	42.62	198.07521	1.579
3-(2,4-Dihydroxy-3,5-dimethoxyphenyl)propanoic acid	10.14	242.08013	8.304
1-nonanoic acid	45.71	158.13061	8.38	FBUKVWPVBMHYJY-UHFFFAOYSA-N	2893	7866	HMDB00847	C01601	8158
Tris(2-butoxyethyl) phosphate	32.26	398.24304	14.553	WTLBZVNBAKMVDP-UHFFFAOYSA-N	934	6292		C14446	6540
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose	37.5	246.12151	5.828
PEG n6	23.14	282.16766	6.16	IIRDTKBZINWQAW-UHFFFAOYSA-N	1820	16521			17472
Pro-Pro	25.35	212.11606	1.961
Crotanecine	39.73	171.08947	5.945
indol-2-one	9.76	131.03719	5.731
Ethyl lactate	33.03	118.06329	4.431
α-N-Acetylcitrulline	63.03	217.10614	1.995
1-Piperideine	40	83.07391	1.712
Vanillyl alcohol	20.27	154.06305	3.533	ZENOXNGFMSCLLL-UHFFFAOYSA-N	6572	56139	HMDB32012	C06317	62348
Guaifenesin	25.29	198.08907	7.694	HSRJKNPTNIJEKV-UHFFFAOYSA-N	2176	3396	HMDB04998		3516
2-hydroxysebacic acid	50.79	218.11554	7.43
Cytidine	19.72	243.08524	1.753	UHDGCWIWMRVCDJ-XVFCMESISA-N	364	5940	HMDB00089	C00475	6175
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid	50	185.10517	6.46
glutaral	24.39	100.05262	7.144
Phosphoric acid	10	97.9772	1.262
2-Methyl-3-phenylpropyl hydrogen sulfate	9.62	230.06113	5.776
Proxyphylline	12.31	238.10641	5.355
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide	44.44	229.1789	2.377
US1840000	13.89	108.06882	1.444
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine	16.67	133.05617	5.552
2-Acetyl-4-methylpyridine	18.18	135.06824	5.411
1733342	21.43	110.10987	6.982
1-(3a-Hydroxy-5-methoxy-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone	18.18	248.116	6.054
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate	55.56	161.06874	2.209	VNYJDSJLCWDYJK-UHFFFAOYSA-N	4223	379348			428827
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol	39.71	222.04473	8.434
CYCLO(-SER-TYR)	54.76	250.09528	7.403
NP-001346	38	297.08949	6.242
1,2,3,4-Tetramethyl-1,3-cyclopentadiene	29.63	122.10966	8.602	VNPQQEYMXYCAEZ-UHFFFAOYSA-N	3247	121802			138163
(2Z)-2-Ethyl-2-heptenal	37.35	140.12011	9.766
2'-Deoxysepiapterin	45.95	221.09124	6.229
2,3-Diaminosalicylic acid	14.29	168.05341	5.188
Lotaustralin	31.58	261.12104	2.003
n-heptanoic acid	27.27	130.09959	6.633	MNWFXJYAOYHMED-UHFFFAOYSA-N	2836	7803	HMDB00666	C17714	8094
(5E)-2-[(Carboxymethyl)amino]-5-octenoic acid	32.65	215.11589	4.88
Ureidopropionic acid	28.24	132.05259	1.599	JSJWCHRYRHKBBW-UHFFFAOYSA-N	221	109	HMDB00026	C02642	111
3-Tropanol	41.09	141.11537	5.19
6-[(6-Aminohexanoyl)amino]hexanoic acid	43.43	244.17854	6.869
L-Glutathione oxidized	44.3	612.15147	2.017	YPZRWBKMTBYPTK-BJDJZHNGSA-N	471	58835		C00127	65359
Histamine	24.27	111.07989	15.626	NTYJJOPFIAHURM-UHFFFAOYSA-N	1350	753	HMDB00870	C00388	774
5-methylthioribose	37.68	180.04559	1.705
Triisopropanolamine	40.21	191.1521	1.82	SLINHMUFWFWBMU-UHFFFAOYSA-N	2688	23121			24730
2'-deoxymugineic acid	34.65	304.12701	5.847
Phthalic acid	21.15	166.02659	6.556	XNGIFLGASWRNHJ-UHFFFAOYSA-N	875	992	HMDB02107	C01606	1017
Pentifylline	12.12	264.15736	7.741
4-Imidazolemethanol	11.76	98.0481	1.539
Homo-L-arginine	56	188.12725	1.537
3-Amino-2-piperidinone	36.44	114.07948	2.673
1H-Benzimidazol-5-ol	12.9	134.048	6.159
Bethanidine	19.61	177.1266	6.081
Methylimidazoleacetic acid	36.96	140.05849	1.959	ZHCKPJGJQOPTLB-UHFFFAOYSA-N	491	68319	HMDB02820	C05828	75810
Isoputreanine	51.85	160.12112	1.491
IN00260	21.74	388.11541	9.2
6-Oxo-pipecolinic acid	56.52	143.05826	6.085
L-Theanine	47.18	174.10046	2.063
IN00105	31.65	164.05869	5.126	PETSAYFQSGAEQY-UHFFFAOYSA-N	2279	10216	HMDB42006	C01526	10666
3-Ethylphenol	13.33	122.07264	9.017
THTA	42.72	146.04017	4.113
Uracil	26.53	112.02736	1.818	ISAKRJDGNUQOIC-UHFFFAOYSA-N	2531	1141	HMDB00300	C00106	1174
Harmalol	10.87	200.09505	8.871
2,6-Diamino-4-methyleneheptanedioic acid	47.62	202.09525	2.048
N-Stearoyltyrosine	35.71	447.33439	12.978
2,2'-Iminodipropan-1-ol	36.62	133.11044	1.626
PEG-4	14.58	194.11547	5.331
NP-020082	38.46	154.063	7.384
His-pro	36.71	252.12085	5.837
2-Methyl-4-quinolinol	15.38	159.06837	4.649
1726196	42.37	174.06392	1.695	HXFOXFJUNFFYMO-BYPYZUCNSA-N	1384	90090	HMDB06028		99715
9-(alpha-D-glucosyl)dihydrozeatin	20.69	383.18018	3.153
L-Glutathione (reduced)	50	307.0835	1.809	RWSXRVCMGQZWBV-WDSKDSINSA-N	472	111188	HMDB00125	C00051	124886
DL-Mevalonic acid	30.3	148.07351	2.404	KJTLQQUUPVSXIM-UHFFFAOYSA-N	1338	436	HMDB00227		449
oxamniquine	13.11	279.15813	3.497
Tyramine	40	137.08409	5.134	DZGWFCGJZKJUFP-UHFFFAOYSA-N	1758	5408	HMDB00306	C00483	5610
6-Deoxy-3-O-methyl-beta-D-galactopyranose	40.11	178.08419	4.397
Caprolactam	46.55	113.08427	6.146	JBKVHLHDHHXQEQ-UHFFFAOYSA-N	2867	7480		C06593	7768
L-gamma-Glutamyl-L-leucine	61.59	260.13705	5.085
Anthranilic acid	23.08	137.04762	6.123	RWZYAGGXGHYGMB-UHFFFAOYSA-N	113	222	HMDB01123	C00108	227
Ne-Acetyllysine	73.08	188.11596	2.005	DTERQYGMUDWYAZ-ZETCQYMHSA-N	501	83801	HMDB00206	C02727	92832
b-Angelica lactone	20.97	98.03715	2.592
N-(1H-Pyrrol-2-ylcarbonyl)glycine	35.14	168.05336	1.564
(2S)-2-Amino-4-hexynoic acid	44.44	127.06336	1.738
8-(3-Heptyl-2-oxiranyl)-1-hydroxy-4,6-octadiyn-3-one	39.62	276.17228	10.633
Monoethyl malonic acid	19.01	132.04236	4.212	HGINADPHJQTSKN-UHFFFAOYSA-N	1247	63783	HMDB00576		70615
EJ4025000	22.58	158.1419	5.157	YGJHZCLPZAZIHH-UHFFFAOYSA-N	3403	12954		C19277	13542
D-Erythronolactone	15.34	118.02688	2.504
4-ACETAMIDOBUTYRIC ACID	58.45	145.07379	1.622	UZTFMUBKZQVKLK-UHFFFAOYSA-N	222	17180	HMDB03681	C02946	18189
(2S)-2-Piperidinecarboxamide	58.97	128.09523	15.745
S-Adenosylhomocysteine	24	384.12145	3.325	ZJUKTBDSGOFHSH-WFMPWKQPSA-N	592	388301	HMDB00939	C00021	439155
asp-leu	62.5	246.12131	5.498
N-(3-Carboxypropyl)glutamine	48.39	232.1081	1.876
Sebacic acid	54.41	202.12047	9.081	CXMXRPHRNRROMY-UHFFFAOYSA-N	916	5004	HMDB00792	C08277	5192
N-[(2S)-2-Hydroxypropanoyl]methionine	60	221.07231	4.934
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âaâ°.0â´,âa]hexadec-10-ene-5-carboxylic acid	38.46	300.20862	12.65
Ketamine	30.11	237.09178	7.136	YQEZLKZALYSWHR-UHFFFAOYSA-N	1062	3689			3821
spermidine	34.62	145.15792	1.237	ATHGHQPFGPMSJY-UHFFFAOYSA-N	9	1071	HMDB01257	C00315	1102
Volkenin	16.09	287.10066	5.82
Leucyltryptophan	43.94	317.17373	7.455
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	34.15	314.1879	13.713
Dehydronorketamine	40.38	221.06066	6.734	BXBPJMHHWPXBJL-UHFFFAOYSA-N	2999	142954			162835
Dihydrouridine	24.24	246.08501	1.828
NP-018661	60.98	142.0994	7.527
Alanylclavam	41.86	200.07968	1.966
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol	25.64	225.11123	4.617
Cyprodenate	45.45	227.1884	10.956
(+)-Riboflavin	34.69	376.13782	6.769
5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one	17.82	277.13204	7.246
7-Octene-3,5-diyn-1-ol	36.84	120.05773	6.662
Nadolol	37.21	309.19379	8.624	VWPOSFSPZNDTMJ-UCWKZMIHSA-N	2403	35815			39147
2-[(Carboxymethyl)amino]-7-octenoic acid	56.07	215.11575	6.188
met-pro	36.21	246.10359	5.349
2,5-Furandicarboxylic acid	11.88	156.00582	2.12
Acetanilide	17.99	135.06834	2.305	FZERHIULMFGESH-UHFFFAOYSA-N	637	880	HMDB01250	C02558	904
Hopantenic acid	31.58	233.12633	6.195
phe-lys	47.51	293.17384	5.229
Desthiobiotin	67.27	214.13157	7.384	AUTOLBMXDDTRRT-UHFFFAOYSA-N	384	623	HMDB03581	C01909	643
Glycocyamine	20.31	117.05402	1.519	BPMFZUMJYQTVII-UHFFFAOYSA-N	434	743	HMDB00128	C00581	763
WMH	42.11	472.18918	6.189
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid	40.68	200.10485	7.424
Glycidyl methacrylate	9.92	142.06564	9.857	VOZRXNHHFUQHIL-UHFFFAOYSA-N	7279	7549			7837
HIAA	26	191.05821	7.346	DUUGKQCEGZLZNO-UHFFFAOYSA-N	256	1760	HMDB00763	C05635	1826
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol	12.99	208.09473	5.28
Cyclo(leucylleucine)	51.72	226.16796	6.184
Dopamine	16.33	153.07637	2.163	VYFYYTLLBUKUHU-UHFFFAOYSA-N	4	661	HMDB00073	C03758	681
Pinocembrin	44.44	256.0733	11.712	URFCJEUYXNAHFI-UHFFFAOYSA-N	7748	208593	HMDB30808		238782
Aprobarbital	34.88	210.10014	7.443	UORJNBVJVRLXMQ-UHFFFAOYSA-N	2900	6221	HMDB15441	C07826	6464
3-Isopropenylpentanedioic acid	51.47	172.07361	7.383
val-phe	56.41	264.14711	4.641
2,4-Dimethyladipic acid	41.51	174.08918	7.612
N-(Carboxyacetyl)phenylalanine	37.5	251.07926	7.037
6,7-Dihydro-3H-purine-2,6-diamine	15.69	152.08241	16.836
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate	47.62	159.08963	1.748
(6R)-5-Acetamido-4-O-acetyl-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosonic acid	44.74	351.11626	1.854
Atagabalin	24.64	185.1415	6.187
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione	31.94	244.06937	2.471
gln-phe	43.16	293.13734	5.802
L-(+)-norleucine	51.15	131.09462	1.646	LRQKBLKVPFOOQJ-YFKPBYRVSA-N	1824	9103	HMDB01645	C01933	21236
L-3-nitrotyrosine	18.18	226.05887	3.49
4-[(3-Aminopropyl)amino]butanal	47.62	144.12636	1.898
leucyl-4-hydroxyproline	53.27	244.14205	2.03
Gly-Lys	50.71	203.1269	2.419
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-ol	11.54	284.1621	5.376
L-Alanyl-3-{[(3-carbamoyl-2-oxiranyl)carbonyl]amino}-L-alanine	22.5	288.10669	3.12
3-Hydroxy-2,4,5-pyridinetrimethanol	37.1	185.06875	1.842
Bergenin	30.61	328.0793	5.192
ecgonone methyl ester	38.46	197.10517	8.205
Aminolevulinic acid	30.26	131.05838	2.158	ZGXJTSGNIOSYLO-UHFFFAOYSA-N	250	134	HMDB01149	C00430	137
LU3453000	28.57	84.02153	1.676
MFCD00066435	25.88	116.0476	3.572
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine	40.43	167.10585	1.75
(8E)-10-Hydroxy-8-decenoic acid	51.16	186.12544	8.333
N-glycoloyl-D-mannosaminolactone	25.88	235.07036	5.469
(-)-Corey lactone	25.35	172.07362	5.188	VYTZWRCSPHQSFX-GBNDHIKLSA-N	1202	2006592			2724453
3-Amino-4,7-dihydroxy-8-methylcoumarin	13.79	207.05318	6.634
Ergine	23.24	267.13679	8.334
Putrescine	25.64	88.10019	15.332	KIDHWZJUCRJVML-UHFFFAOYSA-N	3394	13837702	HMDB01414	C02896	1045
5-Ethyl-4-hydroxy-3(2H)-furanone	39.13	128.04743	7.15
(R)-(+)-Kavain	37.1	230.09409	9.195
ANISURIC ACID	25.79	209.06881	6.069
Diethyl malonate	29.27	160.07354	4.437	IYXGSMUGOJNHAZ-UHFFFAOYSA-N	6583	13863636	HMDB29573		7761
2,5-Dipropyl-4-methylthiazole	15.22	183.10792	9.028
4-aminocatechol	18.29	125.04784	3.148
(2Z,4Z,6Z)-2,4,6-Nonatrienal	57.14	136.08879	8.536
perlolyrine	10.87	264.08965	6.618
N-Amidino-L-glutamate	39.25	189.07492	1.854
(2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid	27.27	316.20365	9.061
gamma-Glutamyl-S-allylcysteine	30.67	290.09366	4.883
4-Ethoxy-m-anisaldehyde	28.1	180.07863	8.121
Cromakalim	19.3	286.1329	11.332
(5S)-3,5-Dihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one	31.43	188.06835	5.187
5,8,12-Trihydroxy-2-oxododecanoic acid	52.54	262.14159	7.963
amtolmetin guacil	10.71	420.17249	3.386
Istamycin C1	12.5	431.27305	6.787
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose	41.33	162.08922	5.074
Hydroxytyrosol	17.7	154.06309	7.935
L-(-)-Threonine	19.48	119.05836	1.602	AYFVYJQAPQTCCC-GBXIJSLDSA-N	1826	6051	HMDB00167	C00188	6288
2-sec-Butyl-3-methoxypyrazine	20.37	166.11061	2.821	QMQDJVIJVPEQHE-UHFFFAOYSA-N	6567	453664	HMDB32933		520098
6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one	20.34	186.05287	6.399
(2S,8R)-2-Amino-8-hydroxydecanoic acid	50.6	203.15204	6.108
Succinic anhydride	13.95	100.01644	2.602
1-(3-Amino-3-carboxypropyl)-5-oxoproline	34.94	230.09015	1.759
4-Amino-4-deoxypentopyranose	33.33	149.06951	2.21
DLK	57.34	374.21659	4.975
N-Acetyl-ala-ala-ala-methylester	42.22	287.14809	4.5
Benzoxazolone	23.33	135.03192	6.348
Bucillamine	19.23	223.03386	6.851
2,5-Dimethyl-2,5-hexandiol	19.44	146.13076	6.983	ZWNMRZQYWRLGMM-UHFFFAOYSA-N	605	7740			8031
D-Raffinose	37.84	521.19534	1.627	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	1505	388379		C00492	439242
Hexylamine	21.43	101.1208	1.91
Tetramethylpyrazine	16.39	136.10005	2.668	FINHMKGKINIASC-UHFFFAOYSA-N	3261	13658	HMDB36584		14296
Salicylaldoxime	14.63	137.04764	1.991
1-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-8-methyl-1,2,3,4-tetrahydroquinoline	11.67	286.13929	7.752	JDIURBAAPMQTDE-UHFFFAOYSA-N	6611	2075402			2796551
N-Methylglutamine	37.04	160.08459	1.655
Indole-3-acryloylglycine	35.37	244.08449	6.531
NS1800000	22.45	183.05308	3.013	HXACOUQIXZGNBF-UHFFFAOYSA-N	1	6467	HMDB00017	C00847	6723
2575137	27.17	151.06314	6.737
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid	45.45	200.10477	8.377
3683	38.03	158.09425	6.052
Nitrosoguvacoline	30.77	170.06908	5.736
4-Methoxycinnamaldehyde	29.03	162.06801	6.79	AXCXHFKZHDEKTP-NSCUHMNNSA-N	6556	556586	HMDB32611	C10475	641294
4-Butyloxazole	25	125.08414	5.585
Portulacaxanthin III	17.11	268.06714	1.742
Indole-3-lactic acid	44.9	205.07398	8.058	XGILAAMKEQUXLS-UHFFFAOYSA-N	450	83867	HMDB00671	C02043	92904
4-Hydroxy-3-nitrosobenzamide	13.51	166.03785	5.318
(2Z)-2-Nonenoic acid	58.7	156.11503	9.066
MFCD00065806	46.15	316.20357	10.681
4-Oxononanal	36.08	156.11505	7.921
Glutaric acid	16.67	132.04248	5.194	JFCQEDHGNNZCLN-UHFFFAOYSA-N	1231	723	HMDB00661	C00489	743
(2S)-2-Acetamido-4-aminobutanoic acid	31.51	160.08477	5.481
Imidazoleacetic acid	17.5	126.04294	1.669	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	442	86856	HMDB02024	C02835	96215
zingerone	31.93	194.09412	8.543
ISOXYL	20	211.13203	7.6	JLLJHQLUZAKJFH-UHFFFAOYSA-N	1643	38009		C18432	41648
3-Hydroxyanthranilic acid	25.58	153.04265	5.054	WJXSWCUQABXPFS-UHFFFAOYSA-N	198	84	HMDB01476	C00632	86
N-Acetyl-serotonin glucuronide	29.06	394.13741	5.768
(Hydroxyethyl)methacrylate	34.88	130.0632	2.546
Hydroconiferyl Alcohol	39.66	182.09437	8.011
Succinylacetone	38.3	158.05799	4.938
Crotonic acid	19.35	86.03707	4.709	LDHQCZJRKDOVOX-NSCUHMNNSA-N	2732	552744	HMDB10720	C01771	637090
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate	34.43	183.12592	9.433
(2S)-4-Acetamido-2-aminobutanoic acid	32.49	160.08471	3.896
xanthurenic acid 8-O-sulfate	29.03	284.99421	18.274
NI3400000	35	110.04808	1.756
Thiacremonone	28.32	160.0193	3.618
Isopropyl beta-D-galactopyranoside	40.91	222.11036	5.149
Dihydrouracil	26.67	114.04315	1.815
267Z8UAR9Q	40.82	142.09945	8.395
D-Sphingosine	70.59	299.28217	12.152	WWUZIQQURGPMPG-KRWOKUGFSA-N	418	4444047			5280335
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid	46.15	390.27658	10.243	PEFFBGFCZXFQSX-UHFFFAOYSA-N	7392	29814813			60208906
3-Methylhistidine	33.33	169.08507	1.27	JDHILDINMRGULE-UHFFFAOYSA-N	213	491986			565965
Gabapentin	34	171.1257	7.203	UGJMXCAKCUNAIE-UHFFFAOYSA-N	725	3328	HMDB05015		3446
S-methyl D-thioglycerate	11.76	136.01949	1.779
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate	53.28	230.16308	7.022	LJPDJTPZNJKXPW-UHFFFAOYSA-N	6752	2096434			2818159
1-Methylhistidine	52.63	169.08502	1.499	BRMWTNUJHUMWMS-UHFFFAOYSA-N	125	312567			352019
Seryllysine	26.47	233.13739	7.123
N-Methylpyrrolidone	35.85	99.06876	1.666	SECXISVLQFMRJM-UHFFFAOYSA-N	2810	12814		C11118	13387
Homocitrulline	55.26	189.11123	1.815
N,N-Diisopropylethylamine (DIPEA)	36.84	129.15183	6.455	JGFZNNIVVJXRND-UHFFFAOYSA-N	1413	73565			81531
Hydroxylysine	45.07	162.10042	1.23
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol	39.2	204.13618	7.462
Veronal	28.21	184.08472	2.889	FTOAOBMCPZCFFF-UHFFFAOYSA-N	8408	2206			2294
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol	51.82	204.13597	8.315
(5R,6R)-2,6-Dihydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one	35.21	158.05792	6.48
3-Methylenenorleucine	61.36	143.09466	5.009
Val-Leu	50.39	230.16293	6.046
beta-Pyracin	14.18	165.04212	3.784
YK6000000	31.25	260.12597	8.599
Methylone	17.78	207.08951	7.702	VKEQBMCRQDSRET-UHFFFAOYSA-N	2312	21106350		C20126	45789647
3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol	22.5	238.084	9.179
2-Amino-6-[(E)-(5-amino-5-carboxy-2-hydroxypentylidene)amino]-5-hydroxyhexanoic acid (non-preferred name)	62.5	305.15836	1.668
3153	44.23	142.063	6.787
DL-Homocysteine	17.65	135.03539	1.688	FFFHZYDWPBMWHY-UHFFFAOYSA-N	410	757	HMDB00742	C05330	778
4-(β-D-Glucopyranosyloxy)-2,5-dimethyl-3(2H)-furanone	17.2	290.09991	8.192
2-Propyl-2,4-pentadienoic acid	44.72	140.08372	6.124
Urothion	23.87	325.03004	6.056
Digitoxose	24.04	148.07361	2.862
2'-Deoxyadenosine	29.17	251.10189	4.814	OLXZPDWKRNYJJZ-RRKCRQDMSA-N	159	13135	HMDB00101	C00559	13730
Seryl-4-hydroxyproline	42.62	218.09009	1.772
10-oxo-8-decenoic acid	55.77	184.10992	6.835
2802457	27.14	179.08025	4.153
mebutamate	28.26	232.1422	5.212	LEROTMJVBFSIMP-UHFFFAOYSA-N	2269	5919			6151
1757862	50.79	158.0943	7.445
Pyridoxal	18.75	167.05818	2.016	RADKZDMFGJYCBB-UHFFFAOYSA-N	567	1021	HMDB01545	C00250	1050
ANAGESTONE ACETATE	24.49	372.26612	10.242
2-Hydroxy-cis-hex-2,4-dienoate	40.91	128.04739	5.91
Ginkgotoxin	23.33	183.08953	5.367
(4S)-4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one	34.41	130.06315	2.89
nicotianamine	37.72	303.14309	5.839
NP-019722	75.51	187.0844	2.544
NP-020155	48.28	231.14714	7.006
Phenytoin	18.33	252.08946	7.342
Proclavaminic acid	35.25	202.09523	1.72
2-Amino-9,10-epoxy-8-oxodecanoic acid	54.84	215.11577	5.918
4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl hexanoate	24.74	366.24049	7.896
trihomomethionine	39.02	191.09772	6.075
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid	17.44	362.15496	6.432
Nopaline	43.12	304.13824	1.853
NP-003672	28.13	226.09916	12.518
D-(+)-Pyroglutamic Acid	46.15	129.04271	6.164	ODHCTXKNWHHXJC-GSVOUGTGSA-N	417	388752	HMDB00805	C02237	439685
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate	56.52	199.12076	6.138
Adipic acid	25	146.05788	5.875	WNLRTRBMVRJNCN-UHFFFAOYSA-N	642	191	HMDB00448	C06104	196
Alizapride	25.35	315.16797	5.676
Biacetyl	18.18	86.03691	1.732	QSJXEFYPDANLFS-UHFFFAOYSA-N	130	630	HMDB03407	C00741	650
Paracetamol	13.56	151.06319	1.875	RZVAJINKPMORJF-UHFFFAOYSA-N	291	1906			1983
Bis(4-ethylbenzylidene)sorbitol	54.76	414.20385	12.441	RPMMDFYGVMKCJU-UHFFFAOYSA-N	7437	8042170			9866479
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid	57.58	312.22949	11.005
1,5-Anhydro-D-erythro-hexo-2,3-diulose	28.28	160.03724	2.497
Metaxalone	32.35	221.10505	8.374	IMWZZHHPURKASS-UHFFFAOYSA-N	3343	14709	HMDB14798	C07934	15459
Zolmitriptan	17.61	287.1607	6.621
2442	50	144.07903	6.692	GMEONFUTDYJSNV-UHFFFAOYSA-N	6578	13853514	HMDB40433		10883
NP-019811	19.51	107.03739	3.15
3,4-Methylenesebacic acid	68.63	226.1203	9.577
dihydropyranone	18.92	98.03725	3.129
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol	26.79	307.12778	5.833
6-Pentyl-2H-pyran-2-one	70.21	166.09923	7.76
pyroglutamine	34.88	128.05842	1.618
fagaramide	18.56	247.12051	9.3
N-Methylmescaline	19.09	225.13632	10.026
(4E)-1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one	27.63	318.12886	6.188	GIKJADRKBZHVCY-DUXPYHPUSA-N	7849	22912888			23786382
PEG n10	36.36	475.29923	6.948	DTPCFIHYWYONMD-UHFFFAOYSA-N	3164	71989			79689
Taurocholic acid	26.83	515.29133	9.646	WBWWGRHZICKQGZ-HZAMXZRMSA-N	923	6423	HMDB00036		6675
4,6-Dimethyl-2(1H)-pyrimidinone	18.75	124.0638	5.204	WHEQVHAIRSPYDK-UHFFFAOYSA-N	6587	9136			9508
Traumatin	58.33	212.14116	12.375
PENICILLIC ACID	37.25	170.05773	6.161
10-Undecenoic acid	60.61	184.14701	10.477
Nordefrin	41.07	183.08958	1.938
(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name)	21.62	279.12998	6.978
pentabamate	40.91	204.11085	1.972
Cyclohexanecarboxylic acid	35.48	128.08381	6.604	NZNMSOFKMUBTKW-UHFFFAOYSA-N	2728	7135	HMDB31342	C09822	7413
1-(Diisobutylamino)-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-propanyl benzoate	12.24	469.26649	7.336
N-(4-Methoxybenzyl)-3-{[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]methyl}-3-oxetanamine	20.18	330.19008	5.296	AOFJKUJDFUTOIH-UHFFFAOYSA-N	9720	29853427			56775453
1-Isopropyl-4,8-dimethyl-9-oxospiro[4.5]dec-7-en-2-yl acetate	45.6	278.18797	9.125
D-lysopine	31.07	218.12653	6.529
Streptamine	23.96	178.0954	4.455
2-Hydroxy-4,5',8a'-trimethyl-1'-oxo-4-vinyloctahydro-1'H-spiro[cyclopentane-1,2'-naphthalene]-5'-carboxylic acid	31.94	334.21409	11.793	JSXYBZIRJXMIMK-UHFFFAOYSA-N	7911	29814739			57509504
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid	24.41	282.11002	9.765
Tazanolast	19.89	289.11604	5.187
(4E)-2-Amino-3-oxo-4-decenoic acid	50	199.12073	8.953
Capryloylglycine	54.17	201.13639	9.222	SAVLIIGUQOSOEP-UHFFFAOYSA-N	339	76040	HMDB00832		84290
DL-Phenylalanine	26.92	165.07891	1.937
2'-Deoxycytosine	26.92	97.06406	14.841
6-Acetamido-2-oxohexanoic acid	50.71	187.08452	5.018
1-(2-Furyl)ethanethiol	18.03	128.0297	4.126
ß,ß-Dimethyl-?-methylene-?-butyrolactone	50	126.06822	7.936
lentiginosine	42.11	157.11036	1.743
3-Methoxy-4-hydroxyhippuric acid	20	225.06372	5.755
RI2735000	20.45	154.09933	10.827
2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid	62.9	182.09423	8.842
Lunarine	36.67	437.23125	7.336
Guanine	17.71	151.04939	4.141	UYTPUPDQBNUYGX-UHFFFAOYSA-N	436	744	HMDB00132	C00242	764
DIACETIN MONOPROPANOATE	28.39	232.09486	7.496
(2R,3R,4S,5S,6R)-2-[(3Z)-hex-3-en-1-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol	43.24	244.13104	9.088
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one	36.36	374.28151	11.32
4-Indolecarbaldehyde	12.12	145.05268	5.896	JFDDFGLNZWNJTK-UHFFFAOYSA-N	1723	295698			333703
Triethyl citrate	25	276.12077	8.148	DOOTYTYQINUNNV-UHFFFAOYSA-N	2666	13850879	HMDB34263		6506
a-Aspartylphenylalanine	59.57	280.10578	6.208
Ethyl methylphenylglycidate	40.74	206.09447	9.122
3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione	36.51	198.10039	4.526	UBLWFFBGMBRBMC-UHFFFAOYSA-N	7669				73146465
2781	36.11	156.11502	8.648
S-3-oxodecanoyl cysteamine	58.21	245.1448	8.584
1-Methylguanine	28.21	165.06492	5.066	RFLVMTUMFYRZCB-UHFFFAOYSA-N	104	63498	HMDB03282		70315
5-Hydroxy-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione	19.05	167.05825	2.586
Sedanolide	52.27	194.13061	10.016	UPJFTVFLSIQQAV-UHFFFAOYSA-N	6215	4197506	HMDB34450		5018391
AC4620000	25	119.04072	4.19
(R)-Salsolinol	42.86	179.09455	6.438	IBRKLUSXDYATLG-UHFFFAOYSA-N	594	49181	HMDB05199		54456
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid	40.91	262.0948	5.603
SECONAL	30	238.13147	7.871	KQPKPCNLIDLUMF-UHFFFAOYSA-N	2512	5005			5193
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione	27.42	196.12117	6.425
N-Glycolylneuraminic acid	30.43	325.10205	5.368	FDJKUWYYUZCUJX-AJKRCSPLSA-N	1380	3794850	HMDB00833		123802
Enicoflavine	45.61	211.08439	6.163
2-Acetamido-4-O-[2-(carboxyamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose	27.03	426.14972	6.47
N-[(5-Hydroxy-1H-indol-3-yl)acetyl]glycine	32.5	248.07953	6.581
Alvameline	9.84	193.13278	5.461
D-gamma-Glutamyl-S-[(4S,5R,6E,8E,10Z,13Z,16Z)-1-carboxy-4-hydroxy-6,8,10,13,16-nonadecapentaen-5-yl]-L-cysteinylglycine	33.87	623.29069	5.466
butoctamide	54.67	315.20428	6.234
4-Coumaric acid	33.33	164.04731	7.667	NGSWKAQJJWESNS-ZZXKWVIFSA-N	539	553148	HMDB02035	C00811	637542
3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid	21.74	235.04786	5.865
8-Amino-7-oxononanoic acid	57.14	187.12068	8.082
Cortisone	41.1	360.19328	9.633	MFYSYFVPBJMHGN-ZPOLXVRWSA-N	963	193441	HMDB02802	C00762	222786
DL-TYROSINE	26.53	181.07395	7.016
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione	25	318.15771	7.318
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one	59.18	243.18313	9.925
Ethosuximide	41.38	141.07945	1.769
Supinine	30.53	283.17804	7.894
(3Z,5Z)-6-(3,4-Dihydroxyphenyl)-4-hydroxy-3,5-hexadien-2-one	58.33	220.07349	9.054
(2E,4Z)-2,4-Decadienal	43.18	152.12009	9.375
Monomethyl adipate	33.05	160.07354	3.689
(2E)-decenoic acid	69.39	170.13065	9.38
(+/-)-Metanephrine	18.33	197.10488	5.36	JWJCTZKFYGDABJ-UHFFFAOYSA-N	413	19844	HMDB04063	C05588	21100
Tyrosinamide	30.3	180.08945	6.813
Isoproturon	14.47	206.14176	6.611	PUIYMUZLKQOUOZ-UHFFFAOYSA-N	66	33695		C11005	36679
thr-pro	53.33	216.11106	1.938
Oxalosuccinic acid	22.82	190.01015	2.005
2-Acetylcyclohexanone	54.24	140.08378	7.447
5-Pentyl-2(5H)-furanone	53.85	154.09928	8.716
cis-acetylacrylic acid	21.68	114.032	4.395
NP-013663	52.17	312.22946	10.003
Broussonin C	29.27	312.17246	10.659
Gly-Leu	77.14	188.11596	5.2	DKEXFJVMVGETOO-LURJTMIESA-N	430	83812	HMDB00759	C02155	92843
Vinylbital	20.75	224.11577	6.773	KGKJZEKQJQQOTD-UHFFFAOYSA-N	7608	65109			72135
N-Hydroxy-8-(methylsulfanyl)octanethioamide	23.33	221.09096	6.401
Osthol	31.71	244.10983	10.488	MBRLOUHOWLUMFF-UHFFFAOYSA-N	7618	9811		C09280	10228
5-Hydroxytryptophol	15.67	177.0791	5.709
N~2~-(Carboxymethyl)arginine	43.18	232.11679	1.585
(2E)-2-(2-Furylmethylene)butanal	16	150.06792	4.651
N-(indol-3-ylacetyl)glutamine	23.66	303.12184	7.1
Methyl bisnorbiotinyl ketone	31.4	214.07732	7.512
7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid	37.5	316.20367	11.793
Indoxyl-ß-D-glucuronide	27.42	309.08464	6.56
N-(2-Methoxybenzoyl)glycine	30.86	209.0688	6.506
Methoxamine	23.46	211.12075	9.33
2,3,4,9-Tetrahydro-1H-ß-carboline-3-carboxylic acid	26.39	216.08991	6.641
NP-019360	46.77	172.0736	7.045
SOLERONE	24	128.04746	6.389
3-hydroxy-L-glutamic acid	20.39	163.04937	2.776
3-Oxooctanoic acid	42.25	158.09432	6.943
Mansonone C	16.67	228.1151	8.563
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside	26.27	346.16212	7.871
L-allysine	36.36	145.07383	1.225
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one	50	252.1724	9.209
4-Sulfanyldihydro-3(2H)-furanone	14.04	118.00902	2.84
Daidzein	19.51	254.05767	8.982	ZQSIJRDFPHDXIC-UHFFFAOYSA-N	680	4445025	HMDB03312	C10208	5281708
Valaciclovir	42.55	324.15282	1.248
RLK	55.41	415.29103	1.728
dopamine	12.42	153.07916	2.182	VYFYYTLLBUKUHU-UHFFFAOYSA-N	4	661	HMDB00073	C03758	681
DL-Ala-DL-Phe	34.62	236.11582	5.903
1-(malonylamino)cyclopropane-1-carboxylic acid	29.41	187.04699	2.542
phe-asp	28.81	280.10674	5.486
2616	10.23	225.13635	9.522	XWTYSIMOBUGWOL-UHFFFAOYSA-N	924	5210		C07129	5403
mephenesin	25	182.09418	8.156
Cinnamoylglycine	26.36	205.07393	8.314	YAADMLWHGMUGQL-VOTSOKGWSA-N	345	618829	HMDB11621		709625
Benzocaine	20.69	165.07872	7.302	BLFLLBZGZJTVJG-UHFFFAOYSA-N	1803	13854242	HMDB04992		2337
(±)13-HpODE	67.44	294.21926	10.008
9,16-dihydroxy-6-(hydroxymethyl)-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0Â?,â·.0ÂaÂ?,Âaâ¶]heptadec-12-en-14-one	18.64	350.20886	11.206
Macelignan	27.33	328.16753	8.405	QDDILOVMGWUNGD-UHFFFAOYSA-N	7803	22370206	HMDB36459		13844304
ALA-PRO	52.63	186.10026	1.973
(Ac)2-L-Lys-D-Ala	58.62	301.16387	5.133
(Z)-N-[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]-3-{(Z)-[(2E)-1-hydroxy-4-methoxy-4-oxo-2-buten-1-ylidene]amino}-L-alanine	29.11	379.13768	5.592
1780537	43.8	216.13635	7.784
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one	41.77	182.09424	6.607
(+/-)-Asarinol B	36.71	182.09426	5.856
N,N-dimethylarginine	36.36	202.14305	7.484
5-Hydroxy-2-furoic acid	11.32	128.01111	1.811
N-Methylhexanamide	46.94	129.11539	7.301
metharbital	29.91	198.10032	5.068	FWJKNZONDWOGMI-UHFFFAOYSA-N	4499	3957	HMDB14606		4099
(8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione	46.28	252.13585	8.091	WTQWDNIIFGEBSZ-ROAVRGLVSA-N	7607	29814035			23760128
6-Ethyl-5-{3-[2-(trifluoromethyl)phenoxy]propoxy}-2,4(1H,3H)-pyrimidinediimine	33.33	356.143	1.764
alpha-Ketoglutaric acid	28.57	146.02169	1.803	KPGXRSRHYNQIFN-UHFFFAOYSA-N	305	50	HMDB00208	C00026	51
2,4'-dihydroxyacetophenone	23.33	152.04739	7.397
ceronapril	36.79	440.21093	5.093
NP-003399	20.83	212.08358	10.92
2-[(8E,11E,14Z)-8,11,14-Heptadecatrien-1-yl]-6-hydroxybenzoic acid	62.16	370.25068	10.431
n-Ribosylhistidine	43.86	287.11116	2.132
Formiminoglutamic Acid	38.24	174.06387	1.574
2-Oxo-6-pentyltetrahydro-2H-pyran-3-carboxylic acid	45.03	214.12042	8.77
2-Anisic acid	27.03	134.0368	7.344	ILUJQPXNXACGAN-UHFFFAOYSA-N	1252	10892	HMDB32604		11370
Gingerdione	66.67	292.16713	9.218
3-Imino-1,2,4-oxadiazepane-5-carboxylic acid	14.29	159.06556	5.777
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid	42.05	202.08412	5.738
Tetraacetylethylenediamine	37.5	228.11099	4.788
gamma-Glutamyl-3-[(1E)-1-propen-1-ylsulfinyl]alanine	30.07	306.08814	5.727
N-[(2S)-2-Hydroxypropanoyl]-L-leucine	43.02	203.11582	7.484
(2E)-5-Hydroxyferulic acid	22.54	210.05293	7.983
2-Hydroxyhippuric acid	21.8	195.05317	5.938	ONJSZLXSECQROL-UHFFFAOYSA-N	529	9835	HMDB00840	C07588	10253
(2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid	47.06	308.08911	8.11
N-(Carboxymethyl)norleucine	68.42	189.10009	4.751
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid	17.78	151.02692	6.274
Verimol J	21.88	182.09425	8.373
DL-Glutamine	49.02	146.06914	2.088	ZDXPYRJPNDTMRX-UHFFFAOYSA-N	2967	718		C00303	738
NP-006862	36.36	318.21924	10.475
MFCD00053704	23.73	150.06782	4.578
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine	42.62	254.12649	5.646
2-(6-Amino-1H-purin-1-yl)ethanol	19.7	179.08048	4.055
Quinolinic acid	15.22	167.02175	1.751	GJAWHXHKYYXBSV-UHFFFAOYSA-N	1262	1037	HMDB00232	C03722	1066
Pyroglutamic acid	24	129.04271	6.749
Acadesine	34.78	258.0964	2.512	RTRQQBHATOEIAF-UUOKFMHZSA-N	304	234623			17513
Leucylasparagine	34.78	245.13743	5.027
(±)8(9)-EET	45.15	303.24083	7.53
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne	14.29	178.07807	11.401
3-Methylcrotonylglycine	41.82	157.0739	5.408	PFWQSHXPNKRLIV-UHFFFAOYSA-N	210	148224	HMDB00459		169485
Valclavam	52.92	329.15844	5.612
(2E,6Z)-Nona-2,6-dienal	46	138.10445	7.897
Picolinic acid	12.77	123.03214	6.155	SIOXPEMLGUPBBT-UHFFFAOYSA-N	547	993	HMDB02243	C10164	1018
dacisteine	25.24	205.04103	5.024
Tributylamine	16.36	185.21429	8.667	IMFACGCPASFAPR-UHFFFAOYSA-N	3528	7340			7622
NP-016101	50	192.04234	7.966
Val-Ser	32.91	204.11103	5.064
tranexamic acid	57.38	157.11023	6.873
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid	31.48	214.1204	9.438
4-(5-{5-[(2S)-1-(4-Pyridinylmethyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)morpholine	13.33	392.20213	6.607	DARCGBYMQPGWPG-SFHVURJKSA-N	9623	29857941			45783519
4-Hydroxybenzaldehyde	17.53	122.03681	8.228	RGHHSNMVTDWUBI-UHFFFAOYSA-N	234	123	HMDB11718	C00633	126
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid	15.15	216.08996	7.875	FSNCEEGOMTYXKY-UHFFFAOYSA-N	8718	88749			98285
N-(4-Methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)butanamide	11.29	256.03436	7.162
Benzaldehyde	40.74	106.04214	7.619
miglustat	41.33	219.14706	5.733
PIVOPRIL	15.84	329.16602	8.421
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion	24.39	155.05818	2.811
NP-000124	35.85	250.12018	9.61
Cysteinylcysteine	33.96	224.02857	3.078
methoxyresorcinol	18.1	140.04733	6.467	QFYYAIBEHOEZKC-UHFFFAOYSA-N	615	108676			121805
Theobromine	15.74	180.06461	3.938	YAPQBXQYLJRXSA-UHFFFAOYSA-N	676	5236	HMDB02825	C07480	5429
Lisofylline	20.39	280.15226	6.622
(2E,4E,7E)-2,4,7-Decatrienoic acid	65.91	166.09934	7.265
1-(7-Amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-S-methyl-5-thiopentitol	11.54	297.08809	3.429
(1S,4aS,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	47.73	316.20355	11.927	ZQHJXKYYELWEOK-RNHVSHAASA-N	7848	21615429			24094148
Cefazolin	16.67	454.0294	7.153	MLYYVTUWGNIJIB-BXKDBHETSA-N	1584	30723			33255
2,6-Diamino-7-hydroxynonanedioic acid	32.04	234.12149	5.011
Boschnialactone	35.9	154.09953	7.427
2-oxo-10-methylthiodecanoic acid	44.59	232.11292	9.058
met-arg	42.53	305.15084	6.85
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	25.71	268.13088	7.938
2360791	46.03	187.12057	6.713
1-(3-Furyl)-1,4-pentanediol	46.67	170.09422	7.966
MFCD08277025	45.56	241.13129	7.486
Ala-Thr	47.06	190.09532	2.423
Sepiapterin	22.95	237.0861	5.453	VPVOXUSPXFPWBN-VKHMYHEASA-N	596	5011	HMDB00238	C00835	65253
Dibenzylamine	15.38	197.12051	7.739	BWLUMTFWVZZZND-UHFFFAOYSA-N	2722	7373			7656
glutethimide	21.62	217.10921	6.066	JMBQKKAJIKAWKF-UHFFFAOYSA-N	727	3367		C07489	3487
VLH	54.32	367.22212	6.161
Gly-thr	42.65	176.07958	1.747
3-Methyl-2,5-piperazinedione	35.56	128.05855	17.341
4-Hydroxy-5-methylfuran-3(2H)-one	23.61	114.03202	4.817
Captopril	25.26	217.07716	6.784
Myrmicacin	47.62	188.14133	7.87	FYSSBMZUBSBFJL-UHFFFAOYSA-N	200	24790	HMDB02203		26612
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine	20.14	214.0952	1.629
N~6~-Acetyl-5-hydroxylysine	15.38	204.111	5.594
NP-005982	26.04	362.24557	9.229
2-(Hydroxymethyl)-3,5-dimethoxyphenol	19.54	184.07344	6.543
N-Acetyl-L-glutamic acid	61.54	189.06368	2.346	RFMMMVDNIPUKGG-YFKPBYRVSA-N	1832	64077		C00624	70914
EPH	36.11	363.15392	3.498
7-ketodeoxycholic acid	28.21	406.27145	11.042
N-[(1S)-1-Carboxy-2-methylpropyl]-D-glutamic acid	46.9	247.10542	4.477
N-(3-Methoxybenzoyl)glycine	21.92	209.06889	3.865
Hexylresorcinol	14.08	194.13072	12.318	WFJIVOKAWHGMBH-UHFFFAOYSA-N	2857	21106121	HMDB32567		3610
DL-2,6-Diaminopimelic acid	61.54	190.09529	2.55	GMKMEZVLHJARHF-UHFFFAOYSA-N	1184	842	HMDB01370		865
nequinate	16.57	365.16205	4.77
N2-Succinyl-L-glutamic acid 5-semialdehyde	33.82	231.07407	2.439
2459	43.56	140.08373	6.35	OZZYKXXGCOLLLO-TWTPFVCWSA-N	6577	1267058	HMDB40463		1550470
N-Acetyl-L-aspartic acid	34.53	175.04799	1.842	OTCCIMWXFLJLIA-BYPYZUCNSA-N	1376	88007	HMDB00812	C01042	65065
IBMX	13.86	222.11023	5.862	APIXJSLKIYYUKG-UHFFFAOYSA-N	1737	3627		C13708	3758
MFCD00272697	19.69	300.07784	6.464
gln-lys	28.57	274.16404	7.086
Tegaserod	28.57	301.18881	5.691
L-coprine	42.68	202.09538	2.404
NP-003459	53.19	168.07859	7.777
3-[(2-Isopropyl-5-methylcyclohexyl)oxy]propane-1,2-diol	52.94	230.18808	11.037
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO)	22.54	157.14661	11.137	VUZNLSBZRVZGIK-UHFFFAOYSA-N	1418	478474			549976
N,N'-Di(2,3-butadien-1-yl)-1,4-butanediamine	11.49	192.16278	7.007
3-Indoleacetamide	19.15	174.07919	6.69
2420	27.27	180.07857	8.879
7α-Hydroxy-3-oxo-4-cholen-24-oic acid	36.36	388.26077	11.043
3-Hydroxyphenylacetic acid	20.41	152.04738	6.815	FVMDYYGIDFPZAX-UHFFFAOYSA-N	202	11624	HMDB00440	C05593	12122
DL-Cerulenin	59.65	223.11971	7.274
Lipoamide	33.33	205.05854	2.382
Oxaceprol	40.95	173.06877	1.768
Leucyltyrosine	51.61	294.15802	6.462
2-Amino-3-(1H-imidazol-4-yl)propanal	30.43	139.07448	1.998
cis-2-Carboxycyclohexyl-acetic acid	43.75	186.08922	6.604
tetrahydro-2,5-dimethyl-2H-pyranmethanol	40	144.11512	7.55
5-Pentyl-1,4-dioxan-2-one	29.41	172.10999	6.342
10-HDA	60.87	168.11482	7.557	QHBZHVUGQROELI-SOFGYWHQSA-N	6701	4472163			5312738
5-Isopropyl-2-methyl-2-cyclohexen-1-one	54.72	152.12017	7.984
meprobamate	40.12	218.1266	6.957	NPPQSCRMBWNHMW-UHFFFAOYSA-N	2296	3924	HMDB14515		4064
1-O-[2-(Methylamino)benzoyl]-beta-D-glucopyranose	28.13	313.1158	2.071
moroxydine	16.67	171.11194	2.449
Pivagabine	53.85	187.12068	7.242
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid	43.48	244.08788	6.984
DL-Glutamic acid	40	147.05295	5.398
quinbolone	26.19	352.24017	10.429
vanillylamin	27.63	153.07902	6.301
N-(3-Hydroxy-4-methoxybenzoyl)glycine	19.28	225.06372	4.563
(-)-isopiperitenone	58.33	150.10442	8.307
2-Ethyl-4,5-dimethylthiazole	39.55	125.08422	4.963
NP-011223	58.67	168.1149	8.438
Benzenepentol	15.15	158.02147	5.774
3H-Cyclodeca[b]furan-2-one, 4,9-dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a-octahydro-	48.08	264.13587	8.5
trans-Zeatin	24.73	219.11066	2.683	UZKQTCBAMSWPJD-FARCUNLSSA-N	1272	395716	HMDB12204	C00371	449093
eucommiol	54.29	188.10486	6.328
COSMENE	40	134.10959	8.978
NP-013538	32.08	288.08442	1.595
ibufenac	30.19	192.11519	8.222
N-[(5E)-2-Hydroxy-5-octenoyl]glycine	52.63	215.11576	6.562
N-(2,6-Diaminohexanoyl)glutamine	26.32	274.16354	6.537
isonixin	15.56	242.10516	7.66
adrenaline	37.74	183.08959	7.232
Methyl 3-hydroxyhexanoate	30.43	146.09435	7.486
N-Acetyl-D-quinovosamine	45.1	205.09501	2.902
Isopropyl catechol	36.73	152.08359	7.848
(1S,3R,4S)-3,4-Dihydroxycyclohexanecarboxylic acid	34.18	160.07361	5.072
(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	53.38	280.16723	9.005
his-val	51.4	254.1377	4.996
[(1S)-2,2,3-Trimethyl-4-oxocyclopentyl]acetic acid	58.33	184.10981	10.371
Tetranor-PGDM	33.33	310.14074	7.904	VNJBSPJILLFAIC-BZPMIXESSA-N	9769	28467789			44600448
11343172	17.86	215.15216	9.374
2-Hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]-4H-pyran-4-one	21.81	230.05783	7.313
Levetiracetam	50	170.10545	2.002	HPHUVLMMVZITSG-LURJTMIESA-N	780	4447633			5284583
Tetralin	15.22	132.09394	8.447
Gly-His	28.95	212.09092	3.413
Linamarin	21.19	247.10548	7.071
6-APA	35.19	216.05681	5.577
(+/-)-Tropinone	44.83	139.09973	6.255	QQXLDOJGLXJCSE-UHFFFAOYSA-N	1761	71370		C00783	79038
heptaminol	35.62	145.1468	4.853	LREQLEBVOXIEOM-UHFFFAOYSA-N	2185	3464			3590
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid	48.57	308.19852	8.647
Vitamin C	27.87	176.03194	7.315	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	325	10189562	HMDB00044
2-Aminonicotinic acid	18.33	138.04262	4.543	KPIVDNYJNOPGBE-UHFFFAOYSA-N	115	65762			72930
4-oxododecanedioic acid	69.81	204.13823	8.314
aromadendrin	28.95	288.06313	8.661
(2R,5R)-2-Benzyl-5-(hydroxymethyl)-2,5-dihydro-2,3,5,6-pyrazinetetrol	35.9	266.09017	6.415
N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-Trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide	18.87	315.18669	8.81	OADLJMMPELVTCR-LKQJQCGMSA-N	9639	22805825			28962512
TLK	33.33	180.11867	4.74
PEG n11	35.29	519.3253	7.082	PSVXZQVXSXSQRO-UHFFFAOYSA-N	3165	73316			81260
Valyl-4-hydroxyproline	32.31	230.12653	6.859
pro-gln	44.79	243.12145	1.757
4-Methyl-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10,15-tetraene-10,14-diol 4-oxide	11.76	301.13449	7.64
L-(+)-Arginine	54.76	174.11152	1.485	ODKSFYDXXFIFQN-BYPYZUCNSA-N	2977	6082	HMDB00517	C00062	6322
N-[(5E)-5-Nonenoyl]glycine	46.25	213.1362	8.247
1-Vinylimidazole	26.32	94.05314	1.703	OSSNTDFYBPYIEC-UHFFFAOYSA-N	7372	59558			66171
Metronidazole	38.46	171.06461	1.75	VAOCPAMSLUNLGC-UHFFFAOYSA-N	1085	4029	HMDB15052		4173
3219	26.67	87.1053	3.991	BMFVGAAISNGQNM-UHFFFAOYSA-N	6576	7606	HMDB31659	C02640	7894
N(1)-acetylspermidine	26.47	187.16906	1.217
Tauropine	14.49	197.03715	6.414
3-Methoxytyramine	22.76	167.09443	4.949	DIVQKHQLANKJQO-UHFFFAOYSA-N	1846	1606	HMDB00022	C05587	1669
(2E)-5-(Methylsulfanyl)-2-[(methylsulfanyl)methyl]-2-pentenal	19.72	190.04811	8.166
MFCD01318772	27.42	183.10074	1.963
2-Isobutyl-3-methylpyrazine	12.24	150.11578	3.767
N-Acetyl-L-tyrosine	36.11	223.0843	6.085	CAHKINHBCWCHCF-JTQLQIEISA-N	315	61606	HMDB00866		68310
Methyl O-sulfo-L-tyrosinate	29.85	275.04614	5.779
N-Propanoylimidazole	30.61	124.06385	1.785
2,5-Dimethyl-4-ethoxy-3(2H)-furanone	36.67	156.07863	6.354
3721	46.51	124.08894	7.755
NP-021018	76.09	208.10958	9.803
4-Ethyl-6-methoxy-1,2,3-benzenetriol	25	184.07354	7.488
Leu-Leu	64.49	244.17806	4.167
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid	54.55	212.10458	8.534
Ethanal tetramer	23.73	176.10476	6.134
2805789	14.94	181.07383	4.611	WRFPVMFCRNYQNR-UHFFFAOYSA-N	11	82607			91482
D-(+)-Proline	43.59	115.0632	6.891	ONIBWKKTOPOVIA-SCSAIBSYSA-N	1783	8640	HMDB03411	C00763	8988
Prunin	24.32	434.12102	8.114	DLIKSSGEMUFQOK-SFTVRKLSSA-N	3465	83766		C09099	92794
ARECOLINE	38.29	155.09463	6.497	HJJPJSXJAXAIPN-UHFFFAOYSA-N	5850	13872064	HMDB30353	C10129	2230
Resacetophenone	15.87	152.04744	8.061
Anofinic acid	28.23	204.07864	9.047
Gabexate	36.73	321.16751	5.043
Ichthyotherol	58.21	190.09933	9.062
Glycyl-L-asparaginyl-D-leucine	63.93	302.15865	2.798
(Dimethylamino)acetaldehyde	20.41	87.06893	3.554
FG7175000	11.11	145.05263	6.673	LISFMEBWQUVKPJ-UHFFFAOYSA-N	7177	5816		C06338	6038
Pyrrole-2-carboxylic acid	12.7	111.0324	4.871	WRHZVMBBRYBTKZ-UHFFFAOYSA-N	572	11963	HMDB04230	C05942	12473
2,4,6-Octatriyn-1-ol	9.68	118.04209	7.882
cis,trans-4-hydroxymuconic semialdehyde	28.28	142.02672	2.126
2560	22.58	98.07352	5.77
NP-014287	57.14	278.22442	14.065
Salicylic acid	22.81	138.03168	6.622	YGSDEFSMJLZEOE-UHFFFAOYSA-N	643	331	HMDB01895	C00805	338
PHENYLBUTYRIC ACID	31.75	164.08361	7.441	OBKXEAXTFZPCHS-UHFFFAOYSA-N	3074	4611	HMDB00543		4775
Asarone	27.61	208.10975	8.773
Glycylglutamine	33.33	203.09185	2.55
NP-022531	20	344.23518	9.228
(4S)-4-{[2-O-(beta-L-Arabinofuranosyl)-beta-L-arabinofuranosyl]oxy}proline	40.48	395.14247	5.386
Valpromide	47.06	143.13104	9.434	OMOMUFTZPTXCHP-UHFFFAOYSA-N	2035	64264			71113
2-Deoxystreptidine	23.26	246.14706	7.156
1721109	40	142.09941	5.933
PEG n12	25	546.32519	7.212	WRZXKWFJEFFURH-UHFFFAOYSA-N	3166	73305			81248
tyramine sulfate	12.9	217.04087	4.447
2-Phenylethyl D-glucopyranoside	42.25	284.12554	8.474
Glycerol 5-hydroxydecanoate	42.86	262.17851	9.379
S-Benzyl-D-cysteine	13.04	211.06656	8.792
2-Pyrrolidone	35.56	85.05321	2.628
2-Keto-glutaramic acid	42.72	145.03747	2.363
NP-002855	40.74	212.13889	10.193
H-DL-MET-DL-MET-OH	37.31	280.09137	6.611
(3E,5E)-3,5-Octadien-1-ol	34.09	126.10472	9.542
N-(3-Hydroxyhexanoyl)glycine	39.13	189.10013	6.486
MFCD02728197	49.37	280.1422	5.009
Guaiacol	18.42	124.05253	6.791	LHGVFZTZFXWLCP-UHFFFAOYSA-N	433	447	HMDB01398	C01502	460
4-{[3-(Hydroxymethyl)phenyl]amino}-N-(isopropylcarbamoyl)-3-pyridinesulfonamide	12.5	364.12035	5.08
Pheneturide	30.51	206.10544	2.676
JUVENILE HORMONE II	48.87	280.20347	9.096
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name)	29.82	327.12902	4.736
N-[(3E)-3-Nonenoyl]glycine	57.78	213.13621	7.424
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide	16.67	450.20763	6.816
Catechin	22.37	290.07851	6.534
4-Hydroxyprolyllysine	52.05	259.15279	2.226
N-Acetyl-5-aminosalicylic acid	20.34	195.05316	6.292	GEFDRROBUCULOD-UHFFFAOYSA-N	504	58958	HMDB60602		65512
pretyrosine	18.75	227.07912	2.54
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid	21.43	247.99895	4.75
N-Phenylacetylglutamic acid	37.5	265.09485	7.668
Piperonylonitrile	13.16	147.03202	9.691	PKRWWZCDLJSJIF-UHFFFAOYSA-N	2545	70512			78136
2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid	49.48	248.14126	7.932
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide	19.19	280.14234	8.409
Cys-pro	51.22	218.07252	5.49
4-Butylresorcinol	24.19	166.09941	8.815
MA4000000	35	113.04842	2.296
1′-Acetoxyeugenol acetate	32.95	264.09964	8.824
N-Acetyl-Trp-OH	25	246.10035	7.983
L-Cladinpyranose	33.33	176.10487	8.55
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name)	64.29	293.14672	2.625
QLH	60	396.21221	1.994
p-Hydroxybenzalacetone	37.04	162.06799	8.878
2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid	46.59	202.11998	5.859
(E)-2-Decene-4,6,8-triyn-1-ol	14.42	144.05778	9.852
N5-(4-chlorobenzoyl)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide	12.28	356.04154	11.278
Clavamycin E	31.25	287.11133	2.527
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid	33.33	258.1215	8.127
L-Histidine	13.19	155.06941	1.261	HNDVDQJCIGZPNO-YFKPBYRVSA-N	473	6038	HMDB00177	C00135	6274
(2E)-2-Heptenoic acid	34.78	128.08378	6.818
NP-020014	34.09	236.17746	9.34
Bicyclomycin	20.31	302.11114	2.528
Arg-pro	39.02	271.16399	1.685
4beta-Phorbol	23.17	364.18869	5.821
2-oxo-8-methylthiooctanoic acid	52.73	204.08225	8.391
N-Acetylleucylleucine	42.31	286.18916	8.11
6-(3Z)-3-Hexen-1-yltetrahydro-2H-Pyran-2-one	57.89	182.13062	11.203
Fructoselysine	57.89	308.15829	1.236
Dihydrothymine	37.04	128.05841	3.006	NBAKTGXDIBVZOO-UHFFFAOYSA-N	398	84456	HMDB00079	C00906	93556
(+)-syringaresinol	15.63	418.16233	10.097	KOWMJRJXZMEZLD-HCIHMXRSSA-N	7455	391324		C10889	443023
(6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one	53.85	316.18837	8.435	SGGHIPLOACRCAZ-VOTSOKGWSA-N	7962	29814617			56773907
g-Aminobutyryl-lysine	57.47	231.15814	3.903
Formyl-5-hydroxykynurenamine	18.1	208.0847	7.826
4739227	53.64	145.11029	3.711
Xanthosine	24.07	284.07522	4.136	UBORTCNDUKBEOP-UUOKFMHZSA-N	1429	58484	HMDB00299	C01762	64959
Glucose 1-phosphate	40	260.02955	1.513	HXXFSFRBOHSIMQ-VFUOTHLCSA-N	1532	58977		C11450	65533
13(S)-HOTrE	84.26	294.21934	12.624	KLLGGGQNRTVBSU-FQSPHKRJSA-N	9864	17220755			16061072
5-Pentylresorcinol	21.67	180.1149	9.12
Iprofenin	14.29	308.13706	6.539
(2Z,4E)-2,4-Octadien-1-ol	37.5	126.10458	7.552
3655	20.34	194.09432	9.161
N-4-hydroxyphenylacetylglutamic acid	34.52	281.08982	7.424
Ethyl 2-methyl-3,4-pentadienoate	32.35	140.08287	8.125
Harmalane	16.28	184.09973	9.857
9208635	39.33	294.14623	9.265
2-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]propanoic acid	23.4	250.12015	11.263
Sorbic acid	25	112.05264	2.698	WSWCOQWTEOXDQX-MQQKCMAXSA-N	2754	558605	HMDB29581		643460
Histidylglycine	15.15	212.09084	4.53
Spermic acid	17.68	232.14193	6.778
Methyl (3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate	21.35	237.06412	5.202
Suberic acid	31.08	174.08913	6.833	TYFQFVWCELRYAO-UHFFFAOYSA-N	1393	10025	HMDB00893	C08278	10457
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one	43.75	266.11506	11.572
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one	56.52	140.08369	8.483
1-Isopropenyl-3-isopropylbenzene	21.74	160.12519	12.246
pro-asn	26.47	229.10569	1.732
Shogaol	42	276.17231	9.016	OQWKEEOHDMUXEO-BQYQJAHWSA-N	7655	4445106	HMDB31463	C10494	5281794
Apocynin	33.33	166.06302	8.009	DFYRUELUNQRZTB-UHFFFAOYSA-N	5847	21106900		C11380	2214
Maculosin	19.33	260.11566	6.338
2'-Deoxyinosine	23.4	252.08565	4.53	VGONTNSXDCQUGY-RRKCRQDMSA-N	1187	58569	HMDB00071	C05512	65058
2,3-Dinor-11ß-prostaglandin F2a	42.67	348.1934	9.174
3-oxo-C12-HSL	43.86	297.19367	8.551
4-(3-Hydroxy-5-methoxyphenyl)-2-butanone	28.57	194.09366	8.121
Diaveridine	12.68	260.12582	8.813	LDBTVAXGKYIFHO-UHFFFAOYSA-N	3157	20162			21453
(3S,9aS)-3-(1H-Imidazol-5-ylmethyl)tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione	40.91	248.12752	4.966
3-Hydroxynonanoic acid	45.05	174.12554	8.484
Meseclazone	9.94	239.03472	9.766
N-Acetylvanilalanine	46.3	253.09478	6.999
Anibine	20	203.05821	8.174
Bufexamac	27.27	223.12066	10.097	MXJWRABVEGLYDG-UHFFFAOYSA-N	1933	2372			2466
8-Hydroxy-5,6-octadienoic acid	40	156.07868	6.009
(10S)-Juvenile hormone III acid diol	62.2	270.18284	8.392
2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-8-(3-methyl-2-buten-1-yl)-4H-chromen-4-one	13.21	474.24472	5.191
(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid	46.38	216.13615	8.755
3-Hydroxytridecanoic acid	50	230.19042	11.039
NP-008095	43.59	252.17038	11.039
NP-011878	37.27	268.16725	9.735
(4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15-trioxatetracyclo[10.2.1.0~4,13~.0~8,13~]pentadecan-10-ol	21.88	268.16719	13.058
Bacitracin A	34.18	1421.74841	8.097	CLKOFPXJLQSYAH-ABRJDSQDSA-N	7230	9084687	HMDB14764	C15482	10909430
gamma-Heptalactone	34.38	128.0838	7.483
Dimetridazole	16.39	141.05379	2.059	IBXPYPUJPLLOIN-UHFFFAOYSA-N	2702	2980			3090
Vanillin	25.42	152.04741	7.741	MWOOGOJBHIARFG-UHFFFAOYSA-N	2529	13860434	HMDB12308		1183?from=summary
Pramiracetam	15.91	269.21007	8.603
4-Amino-DL-phenylalanine	17.54	180.08968	5.066
N-Phenyl-beta-D-glucopyranosylamine	16.67	255.11016	5.407
N-Propionylmethionine	38.98	205.07708	6.574
2908	39.13	85.08964	7.126
2-(2-Ethoxyethoxy)ethanol	15.38	134.0944	5.826
Senkyunolide A	57.58	192.11508	10.016
(10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid	69.23	328.22464	10.686	MKYUCBXUUSZMQB-MKZMYESJSA-N	7750	22912859	HMDB35919		44559173
Dibutyl malate	35.9	246.14668	6.644
4-Methylene-2-oxoglutarate	15.79	158.02034	2.104
Anhalamine	21.02	209.10515	5.816
Methyl tyrosinate	27.03	195.08949	5.65	MWZPENIJLUWBSY-VIFPVBQESA-N	3276	63818	HMDB29217	C03404	70652
Diethyleneglycol diacetate	28.21	190.08425	6.714
3-Methylbutanoic acid	23.08	102.06843	7.75
N-[(5S)-5-Amino-5-carboxypentanoyl]cysteinyl-D-valine	29.9	363.14279	5.395
Maraniol	39.02	204.07848	11.051
Phytosphingosine	66.67	317.29277	11.752	AERBNCYCJBRYDG-KSZLIROESA-N	545	108921	HMDB04610	C12144	122121
5-Phenylvaleric acid	51.35	178.09918	9.444
NP-020515	59.32	256.13038	8.384
(8S,9Z)-9-Heptadecene-4,6-diyne-1,8-diol	65.52	262.19295	9.101
(2S)-2-Amino-8-oxodecanoic acid	64.18	201.13653	8.173
2085522	14.55	138.07929	5.579	BAHPQISAXRFLCL-UHFFFAOYSA-N	7467	11481		C19218	11976
2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid	47.62	274.1566	9.959	FXKCXGBBUBCRPU-UHFFFAOYSA-N	7532	434297			496073
(+/-)-C75	57.69	236.14083	9.189	VCWLZDVWHQVAJU-UHFFFAOYSA-N	6613	3456585			4248455
3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-amino-2,3,6-trideoxyhexopyranoside	43.75	545.18917	9.76
Propylparaben	28.21	180.07845	10.202	QELSKZZBTMNZEB-UHFFFAOYSA-N	2880	6907	HMDB32574		7175
2-Acetyl-3,5-dimethylfuran	44	138.06811	7.709
N-(1H-Indol-3-ylcarbonyl)glycine	13.64	218.06915	7.322
HC blue 2	24	285.1322	5.765
Atropaldehyde	23.81	132.05751	7.318
phenylpropiolic acid	11.11	146.0365	8.113
N~1~-(5-Aminopentyl)-N~2~-(1H-indol-3-ylacetyl)-L-aspartamide	26.32	373.20961	6.61
Sulfacytine	13.04	294.07858	5.204
Isotretinoin	77.42	300.20858	13.265	SHGAZHPCJJPHSC-XFYACQKRSA-N	1177	4445539	HMDB06219		5282379
2-Acetamido-4-methylphenyl acetate	24.56	207.08956	7.81
NP-006656	41.18	252.13599	7.804
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol	56.1	220.1463	8.629
Imagabalin	45.16	173.14154	5.499
(3S,9S,14aR)-3,6-Dimethyl-9-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone	43.33	436.23096	7.023
noradrenaline	25.71	169.07391	6.44
(Z)-N-[(2S)-2-{(Z)-[(2S)-2-Amino-1-hydroxy-3-methylbutylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]-4-hydroxy-5-phosphononorvaline	32.8	468.20987	5.948
NP-002854	39.13	238.11852	10.517
Sakuranetin	33.33	286.08378	11.6	DJOJDHGQRNZXQQ-UHFFFAOYSA-N	3487	308963			348130
tetrahomomethionine	43.52	205.11371	7.491
Oxohongdenafil	13.16	480.25469	6.952	ADYHMKHETXNXBT-UHFFFAOYSA-N	862	52084709			92135826
2-Hydroxyquinoline	15.69	145.05269	7.103	LISFMEBWQUVKPJ-UHFFFAOYSA-N	7177	5816		C06338	6038
Genistein	23.38	270.05242	9.939	TZBJGXHYKVUXJN-UHFFFAOYSA-N	24	4444448	HMDB03217	C06563	5280961
L-3-hydroxykynurenine	29.76	224.07965	6.328
methyl 3,5-ditert-butyl-4-hydroxybenzoate	11.59	264.17172	9.577	UPVYFJALDJUSOV-UHFFFAOYSA-N	804	68160			75639
3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol	16.67	244.1097	8.694	VYQXIUVIYICVCM-UHFFFAOYSA-N	7815	8642400	HMDB30636		10466989
(3E)-3-propylidenephthalide	14.29	174.06798	7.315
9-Oxo-10(E),12(E)-octadecadienoic acid	81.82	294.21931	14.406	LUZSWWYKKLTDHU-SIGMCMEVSA-N	5838	4446138			5283011
Rilmenidine	20.37	180.12619	3.496	CQXADFVORZEARL-UHFFFAOYSA-N	4975	61963		C11120	68712
N-Methylcaprolactam	41.67	127.09978	3.765	ZWXPDGCFMMFNRW-UHFFFAOYSA-N	1415	16434			17369
nitrilotriacetic acid	22.39	191.04296	2.092	MGFYIUFZLHCRTH-UHFFFAOYSA-N	2819	8428		C14695	8758
(2R)-4-[(E)-2-{[(1S)-1-Carboxy-4-hydroxybutyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid	37.84	326.11135	5.105
2638	17.95	258.16336	1.764
Fasoracetam	19.23	196.12135	5.03
235BBF3K97	71.43	268.21882	17.383
11-Nor-9-carboxy-thc	28.43	344.19869	7.841	YOVRGSHRZRJTLZ-UHFFFAOYSA-N	2472	97019			107885
Cyclopentanone	16.22	84.05759	6.107
Dipropylene glycol	25	134.09428	5.258	SZXQTJUDPRGNJN-UHFFFAOYSA-N	1367	30445			32857
Methantheline	18.18	340.19289	6.869
2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one	22.22	181.0376	6.356
Benzyl benzoate	14.08	212.08358	9.044
TCMDC-131928	16	500.16719	1.834
napropamide-M	29.51	271.15366	5.021	WXZVAROIGSFCFJ-UHFFFAOYSA-N	78	25304		C18868	27189
Monobutyl phthalate	33.33	222.08911	10.861	YZBOVSFWWNVKRJ-UHFFFAOYSA-N	2821	8257	HMDB13247		8575
2,4-Dimethylbenzaldehyde	45	134.0732	8.12	GISVICWQYMUPJF-UHFFFAOYSA-N	6558	21105885	HMDB32142		61814
4-Ethylbenzaldehyde	42.31	134.07238	8.117	QNGNSVIICDLXHT-UHFFFAOYSA-N	6570	21105903	HMDB32024		20861
1-(4-Butylphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine	18.18	273.19397	8.033
S-methylglutathione	66.67	321.0992	3.508
afegostat	49.23	147.08949	2.799
3-Methyl-2-butenyl caffeate	34.38	248.10428	9.641
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one	37.33	332.19851	9.276
3422	65.52	166.13572	10.012
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid	35.21	292.10607	4.854
4-Vinylcatechol	46.34	136.05246	7.067
5-(2,4,5-Trihydroxybenzyl)dihydro-2(3H)-furanone	25.71	224.0683	8.726
3-(3-Oxopropyl)phenyl hydrogen sulfate	15.18	230.02443	9.037
2,3,4,9-Tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid	30.19	260.07946	4.783
NP-005519	46.67	266.11487	8.099
1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid	24.05	274.09489	8.775
Panthenol	64.29	205.13141	2.752	SNPLKNRPJHDVJA-UHFFFAOYSA-N	535	4516	HMDB04231		4678
3-(3-Oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propanoic acid	16.42	207.0647	2.105
L-Pyroglutamic acid	31.71	129.04262	8.757	ODHCTXKNWHHXJC-VKHMYHEASA-N	1831	7127	HMDB00267	C01879	7405
Buflomedil	22.99	307.1788	8.696	OWYLAEYXIQKAOL-UHFFFAOYSA-N	1935	2373			2467
3305	43.1	126.06826	7.042
Amipylo	12.5	302.17225	10.34
Hydroxycitronellal diethyl acetal	50	246.2193	14.457
(2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl)methyl sulfamate	11.43	339.09867	2.014
Furaneol	22.73	128.04744	7.495
nylon cyclic dimer	28.26	226.16802	7.333
MFCD00046108	29.17	154.06298	6.484
Lophocerine	22.37	249.17041	10.983
N-acetyl-9-O-acetylneuraminic acid	30	351.11772	5.281
(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid	41.94	206.09038	1.64
methyprylon	49.02	183.12602	6.335	SIDLZWOQUZRBRU-UHFFFAOYSA-N	7329	4018	HMDB15239		4162
RG7900000	36.36	218.188	9.564
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid	25.49	321.0694	1.971
BIS-FERULAMIDOBUTANE	44.44	440.19421	8.778
Allyl (2Z)-3-phenylacrylate	29.03	188.08359	9.128
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol	30.36	175.08446	6.445
cis-4-Hydroxycyclohexylacetic acid	39.29	158.09423	5.615
milipertine	17.14	409.23804	6.789
(5S)-5-Benzyl-2,4-imidazolidinedione	20	190.07412	6.465
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid	18.92	190.04768	5.226
NP-005397	55.81	342.2037	9.464
(1S,4aR,5S)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid	32	348.22999	7.366	AKIRMBMADXTLAC-BMXXHOQXSA-N	7868	22912885			23928101
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol	33.72	252.1357	7.981
LN	55.56	383.14157	1.577	KFEUJDWYNGMDBV-RPHKZZMBSA-N	506	7975931			9800166
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone	20.37	223.09653	5.052
Indole-3-glyoxal	10.71	173.04773	7.327
Ro 20-1724	19.77	278.16265	7.078
arg-ser	43.18	261.14327	1.744
Purinol	11.11	136.03851	5.112
Perazine	11.59	678.34568	5.612	WEYVCQFUGFRXOM-UHFFFAOYSA-N	2447	4582			4744
3-(3-methylthio)propylmalic acid	42.71	222.05646	4.818
lys-thr	21.77	247.15242	8.325
allixin	51.02	226.12024	7.966
(2E)-N-(4-Aminobutyl)-3-(2,4-dihydroxy-3-methoxyphenyl)acrylamide	29.41	280.14205	6.183
Traumatic Acid	46.25	228.13406	8.785
3-(Benzylsulfinyl)alanine	10.53	227.06149	6.358
2-[3-(Hydroxymethyl)-2-oxiranyl]phenol	22.22	166.06306	4.684
NP-007065	41.67	154.06298	8.371
1722018	56.52	145.11036	6.072
2-Acetyl-1-methylpyrrole	14.71	123.06808	1.695
1-guanidino-1-deoxy-scyllo-inositol	23.68	221.10104	1.96
Cepharadione A	25	305.06854	12.386
Ethyl furfurylacetate	41.03	168.07862	6.371
Methyl (3aR,5Z,9E,11aS)-10-methyl-3-methylene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-6-carboxylate	50.68	276.13502	9.566
aceprometazine	10.19	326.14767	5.105	XLOQNFNTQIRSOX-UHFFFAOYSA-N	1865	24249			26035
DL-a-Aminocaprylic acid	53.85	159.12584	9.422
Cyclohexanone	35.42	98.07344	6.513
Benzoyl-y-tropeine	20	245.14143	12.83
(Z)-1,3-Octadiene	15.91	108.09419	9.022
Lathodoratin	26.32	206.05787	8.726
Palmitoleic acid	53.06	254.22426	13.661	SECPZKHBENQXJG-FPLPWBNLSA-N	1256	393216	HMDB03229	C08362	445638
3-Methylthiofentanyl	25.64	356.19469	6.643
Tetrahydrocortisone	26.92	346.21502	8.843	SYGWGHVTLUBCEM-ZIZPXRJBSA-N	6173	5657		C05470	5866
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid	57.69	198.08914	7.045
DL-Histidine	35.71	155.06949	1.497
2444643WXK	16.67	238.12042	10.032
PLH	55.56	182.60318	5.884
N-(2-Acetylphenyl)formamide	35.19	163.06329	6.406
4-Methylumbelliferyl-a-D-glucopyranoside	26.79	338.09991	8.31
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one	49.21	222.12529	8.669
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid	65.83	191.07935	2.663
Styrene	19.19	104.06331	11.572
Benzylpenicillin	35.9	334.10207	6.194	JGSARLDLIJGVTE-MBNYWOFBSA-N	2743	5693	HMDB15186	C05551	5904
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid	41.82	208.07349	8.582	HJBWJAPEBGSQPR-GQCTYLIASA-N	1294	626174	HMDB34315		717531
N-(3-Carboxypropanoyl)-5-hydroxynorvaline	33.01	233.08986	6.058
2,2'-[1,2-Propanediylbis(oxy)]diethanol	12.9	164.10495	5.646
NP-011220	36.05	210.13686	7.469
lidamidine	15.05	220.13101	5.701
NP-021844	76.19	270.14637	10.359
NP-008952	58.06	228.13405	10.026
4-(2-Hydroxy-2-propanyl)-1-cyclohexene-1-carboxylic acid	40.35	184.10977	9.801
N-(3-acetamidopropyl)pyrrolidin-2-one	35.94	184.12102	4.737
(+/-)8-HEPE	59.09	300.2087	11.491	WLOUCHKFBGGNEB-GXIKJMEPSA-N	9752	17220811			16061128
AE1300200	21.98	281.08149	7.296
DG8734020	21.43	150.0681	9.006	OPVAJFQBSDUNQA-UHFFFAOYSA-N	2597	11576	HMDB02237		12073
(+)-Saxitoxin	21.31	299.13487	5.018	RPQXVSUAYFXFJA-HGRQIUPRSA-N	8273	34106			37165
(-)-(alpha)-Kainic Acid	46.43	213.10008	5.875
Syringaldehyde	24.47	182.05791	9.534
coniferyl aldehyde	28.57	178.06347	8.463
PYRIDOXAMINE	35.09	168.08991	5.569	NHZMQXZHNVQTQA-UHFFFAOYSA-N	568	1023	HMDB01431	C00534	1052
EUROPINE	32.18	329.18367	6.886
asn-arg	38.3	288.15675	6.275
ophthalmic acid	68.42	289.12789	3.705
(9E)-9-Undecenal	50	168.15134	10.748
ostruthin	37.72	298.15665	10.688	INBMTJJPUABOQJ-VGOFMYFVSA-N	7507	4444768		C09281	5281420
Abacavir	14.58	286.15268	7.012	MCGSCOLBFJQGHM-SCZZXKLOSA-N	7548	390063	HMDB15182		441300
(E)-2-Butenyl-4-methyl-threonine	67.16	187.121	2.998
N-Acetyl-L-cysteine	41.18	163.03017	10.108	PWKSKIMOESPYIA-BYPYZUCNSA-N	511	11540	HMDB01890		12035
Ga	10.62	297.14765	8.366
D-Erythro-sphingosine 1-phosphate	75	379.24855	12.279	DUYSYHSSBDVJSM-KRWOKUGFSA-N	1213	4446673		C06124	5283560
5-{[1-(3-Hydroxypropoxy)-2-methyl-2-propanyl]amino}-3,4-dihydro-1(2H)-naphthalenone	35.38	291.18101	6.294
(2Z)-3-Phenyl-2-propen-1-yl propionate	36	190.09925	10.926
2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose	55	341.13199	1.573
2-(2-Hydroxy-2-propanyl)-4-methoxy-7-methyl-2,3,6,7-tetrahydro-9H-furo[3,2-h]isochromen-9-one	19.35	292.13078	8.916
Guaifenesin Metabolite	40.68	212.06836	5.928
Acetylhistamine	31.18	153.09024	17.757	XJWPISBUKWZALE-UHFFFAOYSA-N	316	62805	HMDB13253	C05135	69602
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate	20.69	198.13663	7.646
1,2-Benzoquinone	11.76	108.02128	5.477
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one	36.11	302.07877	10.346
indoline-2-carboxylic acid	32	163.06329	7.593
octadiene	14.29	110.10983	8.439
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid	38.61	184.07351	6.663
Bumadizone	21.05	326.16498	4.702
Indole-3-acetic-acid-O-glucuronide	20.75	351.09558	7.445
3-O-methylgallic acid	9.76	184.03712	6.657
dihomomethionine	51.23	177.08238	5.7
2-(Acetylamino)-4-phenylbutanoic acid	37.25	221.10507	8.563	CNQZAOFOKXXEOB-UHFFFAOYSA-N	4326	198342			227943
Cuprizon	14.63	278.17239	8.254
11-Aminoundecanoic acid	54.88	201.17282	8.127
HC Blue 1	19.78	255.12143	5.666
Exemestane	41.38	296.17747	9.709	BFYIZQONLCFLEV-DAELLWKTSA-N	1034	54278	HMDB15125	C08162	60198
1783697	20	202.08401	6.675
sphinganine	46.88	301.29789	12.422	OTKJDMGTUTTYMP-ZWKOTPCHSA-N	391	82609	HMDB00269	C00836	91486
5-Hydroxyindole-3-acetic acid	19.57	191.05818	7.037	DUUGKQCEGZLZNO-UHFFFAOYSA-N	256	1760	HMDB00763	C05635	1826
2-Methyl-5-propionylfuran	41.3	138.0681	7.492	BXLPZYAVKVFXEO-UHFFFAOYSA-N	3286	74682			82757
INDOLEACETYL GLUTAMIC ACID	18.75	304.10579	7.942
Leu-Gly-Pro	61.22	285.16871	5.909
Paprazine	16.67	283.12264	4.858	RXGUTQNKCXHALN-BJMVGYQFSA-N	7721	4523095	HMDB39521		5372945
N-[2-(4,6-Dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide	11.35	264.11087	7.129
2,6-dimethyldeca-2,4,6,8-tetraenedial	64.86	190.09925	8.777
N~6~,N~6~-Dimethyllysine	37.41	174.13678	3.779
Gly-Phe	26.53	222.10064	5.802
tyr-thr	20.55	282.12346	7.624
1-heptadecen-4,6-diyn-3,9,10-triol	43.82	278.18787	9.544
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol	28	284.12419	7.949
asn-val	52.78	231.12187	5.955
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid	80	310.21428	13.417
methaphenilene	11.76	260.13701	5.899
1-Cyclohexenecarboxylic Acid	28.93	126.06818	5.607
Piperidione	45.68	169.11021	5.327
N-[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide	14.55	300.15716	7.82
β-Methyl-γ-decalactone	41.94	184.14618	9.849
Kynurenine	30.51	208.08499	3.872
Carbendazim	13.04	191.06959	4.874	TWFZGCMQGLPBSX-UHFFFAOYSA-N	2868	23741	HMDB31769	C10897	25429
L-topaquinone	21.88	211.04802	6.489
Matairesinol	31.88	358.1411	9.953	MATGKVZWFZHCLI-LSDHHAIUSA-N	7908	106491	HMDB35698	C10682	119205
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid	47.73	244.13089	8.308
cotinine N-oxide	18.64	192.0901	6.233
2-MeO-E1	19.23	300.17223	12.345	WHEUWNKSCXYKBU-QPWUGHHJSA-N	161	389515	HMDB00010	C05299	440624
5-Benzyldihydro-2(3H)-furanone	41.38	176.08365	9.133
pilocarpidine	26.7	194.10698	9.54
N-Acetylserotonin	24.56	218.10592	7.153	MVAWJSIDNICKHF-UHFFFAOYSA-N	313	879	HMDB01238	C00978	903
3,4'-Dihydroxy-5,5'-dimethoxybibenzyl	34.29	274.12012	10.611	BMSPEISBKGSBTR-UHFFFAOYSA-N	7972	8396671			10221179
2-(2E)-2-Octen-1-ylcyclopentanone	42.5	194.16703	8.68
Corticosterone	35.56	346.21438	7.92	OMFXVFTZEKFJBZ-HJTSIMOOSA-N	354	5550	HMDB01547	C02140	5753
Cinchonan-9-ol	27.42	294.17405	5.382
.	61.76	186.16189	10.74	WWZKQHOCKIZLMA-UHFFFAOYSA-N	2704	370	HMDB00482	C06423	379
Isobornyl methacrylate	19.18	222.16191	9.042	IAXXETNIOYFMLW-UHFFFAOYSA-N	768	22575			24153
Cladinose	31.29	176.10471	5.612
NP-004036	57.29	230.15179	7.848
(-)-salinosporamide A	42.31	313.10796	7.678
Brassylic acid	56	244.16707	11.15
n-Amylbenzene	15.94	148.12518	10.014
Ethylparaben	25	166.06287	8.671	NUVBSKCKDOMJSU-UHFFFAOYSA-N	2088	13846749	HMDB32573		8434
Trideca-1,3,5-triene-7,9,11-triyne	15.52	166.07845	9.07
Bufotalin	16.67	444.24676	12.073
(-)-Shikimic acid	17.37	174.05264	3.313
N-[(2S)-2-Hydroxypropanoyl]-L-tryptophan	23.68	276.11059	5.961
(-)-carnegine	22.45	221.14095	5.828
2-Aminooctadec-4-yne-1,3-diol	58.06	297.26656	11.448	YJXGFSAKPYAXAY-UHFFFAOYSA-N	6640	2081631			2802958
3-oxolauric acid	25	214.15678	10.75
Docosahexaenoic acid ethyl ester	88.89	356.27123	10.787	ITNKVODZACVXDS-YNUSHXQLSA-N	6592	8007148		C16185	9831416
TO0127900	25.71	155.13111	2.924
2'-O-Methyladenosine	29.33	281.11214	5.301	FPUGCISOLXNPPC-IOSLPCCCSA-N	860	280913			102213
Plantamajoside	11.48	640.20564	5.979
2-methyl-4-ethyl-5-propyloxazole	41.13	153.11534	8.429
2-(2-methylthioethyl)malic acid	38.39	208.04039	2.488
5-Butyloxazole	36.54	125.08406	6.737
NP-004038	67.57	246.15914	9.58
N6-Dimethyladenosine	17.59	295.12779	5.974
N-adenylyl-L-phenylalanine	41.94	494.13051	4.625
Eluxadoline	14.81	569.26879	6.633
ser-trp	34.92	291.1221	6.345
2-Butyl-6-methoxyphenol	35.82	180.11495	8.366
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione	27.48	332.14418	6.522
tetrahydrocortisol	9.52	366.24	8.775
3,4-Methyleneadipic acid	28.3	170.05786	5.972
(6R,7S)-6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate	26.74	255.14643	9.175
NP-016714	47.37	290.11348	9.656
NL8513000	23.08	191.09461	8.067
2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one	34.62	292.13072	9.432
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol	25.86	175.08441	5.441
N-(2,4-Dihydroxy-5-methoxybenzoyl)glycine	28.89	241.0584	5.791
6-[(1E)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-one	49.41	224.14104	7.784
N-Pentacosanoylglycine	40.74	439.40225	13.992
MFCD07778083	28.36	558.31591	5.752
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate	25	204.09977	6.705
CY9070000	17.39	134.10959	7.348
Cilostazol	23.44	369.21543	7.767
6-(5-Methyl-4-hexen-2-yl)-9H-purine	13.01	216.13619	7.417
Methyl alpha-aspartylphenylalaninate	46.34	294.12156	6.36
3,4,5-Trimethoxyphenyl ß-D-glucopyranoside	21.19	346.1257	6.544
spinacine	19.18	167.06938	4.496
Benzylformamide	23.4	135.06844	7.792	IIBOGKHTXBPGEI-UHFFFAOYSA-N	817	72839		C15561	80654
phe-asn	32.71	279.12169	5.748
(S)-Equol	28.57	242.09403	10.011	ADFCQWZHKCXPAJ-GFCCVEGCSA-N	5832	82594	HMDB02209	C14131	91469
.ALPHA.-TOCOPHERONIC ACID	54.67	294.14617	8.685
Thiethylperazine	14.29	399.17489	1.94	XCTYLCDETUVOIP-UHFFFAOYSA-N	7237	5245	HMDB14516	C07132	5440
cuscohygrine	20	224.18852	11.221
(2Z,4E)-2,4-Hexadienedial	20.93	110.03698	4.713
Taxifolin	24.44	304.05809	8.014	CXQWRCVTCMQVQX-LSDHHAIUSA-N	3490	388626		C01617	439533
PPG n4	21.71	250.17787	7.72	QVHMSMOUDQXMRS-UHFFFAOYSA-N	5462	82386			91234
1937030	25	150.06808	5.704
CU8460000	20.63	196.07365	5.657	IAJBQAYHSQIQRE-UHFFFAOYSA-N	1283	19331	HMDB29648		20525
Acetanisole	25	150.06815	6.91	NTPLXRHDUXRPNE-UHFFFAOYSA-N	6574	13835344	HMDB32570		7476
U-69593	16.67	356.25325	14.424	PGZRDDYTKFZSFR-ONTIZHBOSA-N	8376	94828			105104
GNH	31.03	326.1371	6.718
1-(2-{[benzyl(methylsulfonyl)amino]methyl}phenyl)-4-piperidinecarboxylic acid	10	424.14906	11.389
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone	36	256.20344	12.641
Dipivefrin	27.56	351.20467	7.698
deoxyhypusine	41.38	217.179	4.764
3,4-Methylenedioxyamphetamine	20.83	179.09463	7.04	NGBBVGZWCFBOGO-UHFFFAOYSA-N	3061	1555	HMDB41931		1614
Naltrexone	13.49	341.16592	9.73	DQCKKXVULJGBQN-XFWGSAIBSA-N	816	4514524	HMDB14842	C07253	5360515
R-Soterenol	10.39	288.11419	8.705
5-hydroxyindole acetaldehyde	29.03	175.06328	7.037
Folic acid	23.33	441.13887	6.174	OVBPIULPVIDEAO-LBPRGKRZSA-N	1204	5815	HMDB00121	C00504	6037
cartazolate	10.71	290.17265	6.468
lys-leu	56	259.18936	4.061
Dolichotheline	18.68	195.13721	5.649
N-pentylpantothenamide	52.17	288.20476	4.05
MI5550000	48.91	232.18252	9.125
6,7,9-Trihydroxy-3,6,9-trimethyl-3a,4,5,6,7,8,9,9b-octahydroazuleno[4,5-b]furan-2(3H)-one	43.28	282.14622	8.962
Talarozole	15.52	377.1686	7.534
3165	37.31	112.08772	8.327
(2E,4E,7Z)-2,4,7-Decatrienal	47.5	150.10442	9.793
UNII:6S7S02945H	42.42	211.19351	8.544
Nandrolone	30.77	274.19478	8.838	NPAGDVCDWIYMMC-IZPLOLCNSA-N	288	9520			9904
L-Cysteinylglycine disulfide	52.08	297.04519	5.95
cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol	39.06	184.07351	5.817
2-Hydroxy-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine	28.57	319.21454	9.149
(±)-Equol	29.82	242.09415	10.458	ADFCQWZHKCXPAJ-UHFFFAOYSA-N	1363	339332			382975
N-Nonanoylglycine	46.75	215.15209	8.655
riboprine	14.81	335.15898	8.46
(3aR,4aS,5R,6S,8S,9aR)-5,6-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one	29.11	266.15158	8.927
1794967	37.44	285.23022	9.166
3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine	12.5	228.11083	7.774
N-(4-Oxobutyl)-L-glutamine	37.04	216.11141	6.256
Inspra	14.04	414.2039	5.464	JUKPWJGBANNWMW-VWBFHTRKSA-N	2079	10203511	HMDB14838		443872
testolic acid	50	320.19829	11.766
N-Acetyl-L-phenylalanine	26.92	207.08975	5.617	CBQJSKKFNMDLON-JTQLQIEISA-N	314	67404	HMDB00512	C03519	74839
Tocainide	28.26	192.1261	5.833
Resorcinol diglycidyl ether	20	222.08891	9.21	WPYCRFCQABTEKC-UHFFFAOYSA-N	7270	7305		C19228	7586
YLK	47.83	422.25304	5.127
LT9970000	25	251.15187	10.97	QTDRLOKFLJJHTG-UHFFFAOYSA-N	1630	39512		C18912	43359
Leonurine	34.57	311.14775	5.848
Formylkynurenine	42.86	236.07958	5.078
Hexyl 2-furoate	33.87	196.11025	7.473
Ethyl-3-thiopropionate	10.53	134.03956	1.867
6,9a-Dihydroxy-4-methoxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one	33.77	296.16194	8.686
ML-236C	64.29	290.1878	11.595
Flossonol	50.75	220.10978	10.032
Dinobuton	17.65	326.11098	5.416
4-Hydroxyphenyl hydantoin	13.46	192.0545	5.428
3,4,5-Trimethoxyphenyl acetate	22.03	226.08398	8.68
Z-Maleylacetic acid	14.29	158.02159	6.029
Pregabalin	67.65	159.12593	6.745	AYXYPKUFHZROOJ-ZETCQYMHSA-N	2362	4589156	HMDB14375		5486971
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate	54.12	269.19882	10.212
4-Piol	21.21	168.08982	5.267
Heptadec-1,7,9-trien-11,13,15-triyne	13.79	222.14017	5.191
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine	65.08	169.11004	7.033
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid	48.48	241.16757	7.36
Cyclopamine	24.24	411.31343	12.608
4-methylocta-2,4,6-trienedial	46.34	150.06801	6.331
METIPRANOLOL	32.26	309.19382	9.056
1-Phenyl-2-hexanone	38.71	176.12005	10.024
Dihydrokavain	71.05	232.10957	9.875
4-phenylbutanic acid-O-sulphate	30.43	244.04009	9.337
NP-013210	37.5	188.08385	8.634
6-[(2E,6E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-6-methylhepta-2,6-dien-2-yl]-3-methyl-5,6-dihydro-2H-pyran-2-one	50.94	312.1732	8.029
(+/-)-Tetrabenazine	34.4	317.19903	7.999
3-Carbamoyl-2-phenylpropionic acid	28.85	209.06872	7.588
PEG n13	28	607.37696	7.32	AKWFJQNBHYVIPY-UHFFFAOYSA-N	3167	78633			87168
ilomastat	31.94	388.20902	9.631
Sulfurol propionate	19.08	199.06663	10.08
NP-001501	30.88	283.13161	8.044
Cervonoyl ethanolamide	88.57	372.26606	13.159
2-[(5-Hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid	15.38	278.07233	8.7
EL9600000	34.15	148.08885	7.533
L-Alanyl-L-glutamine	27.69	217.10553	6.07
capuride	55.74	186.13671	5.927
PPK	48	680.4219	5.933
Oxindole	15.22	133.05278	7.318	JYGFTBXVXVMTGB-UHFFFAOYSA-N	616	284794		C12312	321710
4a-Hydroxy-2-methoxy-7,7,8b-trimethyldecahydrocyclopropa[4,5]indeno[5,6-c]furan-5-yl acetate	16.09	324.1933	9.467
(1Z)-N-[2-(3-Hydroxy-5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]ethanimidic acid	32.56	250.13168	6.946
flamenol	13.95	140.04733	7.111
MFCD00055957	14.55	156.066	6.698
8-Hydroxy-5,8a-dimethyl-3-methylene-3a,4,4a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one	55.74	248.14101	8.519
3-(4-Hydroxy-3-methoxyphenyl)-2-oxiranecarboxylic acid	21.84	210.05291	6.985
3-methoxy-4-hydroxyphenylhydracrylic acid	25.5	212.06842	8.596
Quinolacetic acid	27.27	168.04212	7.017
17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~5,9~]nonadeca-5(9),6,10-trien-17-ol	20	314.18797	11.673
Idanpramine	21.05	423.21248	5.573
(1S)-6-Acetamidooctahydro-1-indolizinyl acetate	24.05	240.14716	8.197
Methylphenobarbital	18.34	246.10041	8.146	ALARQZQTBTVLJV-UHFFFAOYSA-N	7313	7972	HMDB14987	C07829	8271
3,14-dihydro-15-keto-tetranor Prostaglandin E2	45.12	320.16532	9.066	FGACPXKRXBKDQL-MGPQQGTHSA-N	9791	29341954			71684706
Timonacic	27.59	133.01969	4.267
L-Ethionine	33.33	163.06677	4.796
casimiroedine	22.62	417.19263	5.599
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid	71.74	256.16725	10.063
7,8-dihydroxykynurenic acid	9.52	221.03229	5.737
Tulipalin A	12.5	98.03721	7.014
CYCLOTRIDECANOLIDE	23	212.17754	7.392
libenzapril	35.38	363.17929	9.027
Hydroferulic acid	27.85	196.0735	7.072
NP-001445	67.24	326.20891	8.787
DPK	50.82	680.34946	4.991
ethylbenzoate	26.19	150.06806	7.076	MTZQAGJQAFMTAQ-UHFFFAOYSA-N	715	6897	HMDB33967		7165
Cyclo(leucylprolyl)	38.71	210.13701	7.057	SZJNCZMRZAUNQT-UHFFFAOYSA-N	7656	92947	HMDB34276		102892
1-Tetradecylamine	22.58	213.24549	11.317	PLZVEHJLHYMBBY-UHFFFAOYSA-N	1724	15389			16217
Cinnamaldehyde	17.02	132.05751	8.638	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	1762	553117	HMDB03441	C00903	637511
NP-014175	47.83	316.20325	14.076
4-Ethylguaiacol	12.5	152.0837	5.87
Cefuroxime axetil	11.54	510.1087	5.712
8-Hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0~1,10~.0~4,9~.0~14,16~]heptadecan-6-one	10.71	320.19825	10.936
.alpha.-Apocholic acid	32.14	390.27665	11.98
Piceid	22.73	390.13049	9.078
(4R,6R)-4-Hydroxy-6-{2-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}tetrahydro-2H-pyran-2-one	53.33	322.21424	11.707
4-HOBA	15.22	123.0686	7.089
(3E)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione	15.79	180.08989	7.803
NP-008993	55.17	296.23488	13.977
cystophorene	25.61	150.14085	10.748
MFCD00056023	29.41	234.10034	9.442
thr-ile	39.86	232.14231	7.517
pentobarbital	28.77	226.13165	6.55	WEXRUCMBJFQVBZ-UHFFFAOYSA-N	7361	4575			4737
N(2)-succinyl-L-glutamic acid	41.38	247.0691	2.412
5-Formyl-2-furoic acid	21.57	140.01092	8.761
N,N-Bis(2-hydroxyethyl)dodecanamide	37.35	287.24583	9.197
Stearidonic acid	55.56	276.20858	13.309
Glycitein	20.83	284.068	9.084	DXYUAIFZCFRPTH-UHFFFAOYSA-N	428	4476508	HMDB05781	C14536	5317750
4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid	24.07	206.09359	10.392
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide	13.92	215.1633	5.958
epi-Tulipinolide	58.33	290.15175	9.992
MFCD00130070	48.74	171.16239	7.386
9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,âµ]undec-6-ene-6-carboxylic acid	51.35	250.15671	10.566
(+/-)-Coniine	29.79	127.13624	5.252	NDNUANOUGZGEPO-UHFFFAOYSA-N	1997	9591			9985
Pleuromutilin	17.02	400.22449	12.146
Mesalazine	15.52	153.04256	6.847	KBOPZPXVLCULAV-UHFFFAOYSA-N	1199	3933	HMDB14389		4075
Methyl 9-oxononanoate	50	186.12569	11.292
(1S,2S,4aR,7R,8aR)-1-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalene-2,7-diol	29.41	346.25039	10.33
NP-020214	62.96	270.21904	14.394
(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate	40.86	253.16755	8.007
Methyl 11-(6-oxabicyclo[3.1.0]hex-2-yl)undecanoate	12.5	282.21724	15.402
5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	15.38	372.19077	11.366
2-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranosyl}oxy)-2-methylbutanenitrile	17.24	393.1632	7.541
porfiromycin	17.61	348.14333	6.325
Dimethyl octanediimidate	41.18	200.15242	9.317
phe-cys	22.58	268.08782	6.93
(2S)-6-Amino-2-[(E)-(hydroxymethylene)amino]hexanimidic acid	25.86	173.11631	6.145
(+)-2,7-Dideoxypancratistatin	21.05	293.08982	8.587
acetophenazine	16.13	411.19832	5.57	WNTYBHLDCKXEOT-UHFFFAOYSA-N	7223	16708	HMDB15196	C06807	17676
4'-Methoxy-3-morpholino-propiophenone	23.53	249.13628	10.45
Lindenenone	15.52	228.11507	9.304
Decanamide	55.17	171.16223	11.089	TUTWLYPCGCUWQI-UHFFFAOYSA-N	683	67884			75347
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	33.7	349.22523	10.209
Aceclidine	18.42	169.11023	12.807
6-hydroxypseudooxynicotine	31.85	194.10569	6.319
2-(1,2-Dihydroxy-2-propanyl)-6,10-dimethylspiro[4.5]dec-6-en-8-one	40.7	252.17229	7.731
3,4-Didehydroretinoic acid	54.55	298.19279	13.435
Eucalyptol	33.8	136.12519	7.714	WEEGYLXZBRQIMU-UHFFFAOYSA-N	8415	2656			2758
(8E,10E,12S)-8,10-Heptadecadiene-4,6-diyne-1,12-diol	56.6	260.17725	10.146
Sodium [dodecanoyl(methyl)amino]acetate	61.76	271.21376	13.924
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one	37.21	252.1359	10.925
2706	42.22	144.11504	11.039
DEET	38.1	191.13094	10.826	MMOXZBCLCQITDF-UHFFFAOYSA-N	46	4133		C10935	4284
N1-(2-amino-2-oxoethyl)-2-phenoxyacetamide	25.26	208.0844	5.807
Antiarol	30.3	184.07353	7.847
Glycerophospho-N-palmitoyl ethanolamine	50	453.28531	13.477	FIXMIXZULLAMCB-UHFFFAOYSA-N	2955	26457961			53393933
NP-017061	22.67	316.20358	8.372
Ethinylestradiol	22.22	296.17742	11.952	BFPYWIDHMRZLRN-SLHNCBLASA-N	285	3170	HMDB01926	C07534	5991
2'-Amino-2,3-biphenyldiol	10.53	201.07878	8.551
Tetrahydrogestrinone	38.96	312.20876	7.962	OXHNQTSIKGHVBH-ANULTFPQSA-N	7226	5257020	HMDB04626		6857686
Hydroxyamphetamine	12.73	151.0996	5.853	GIKNHHRFLCDOEU-UHFFFAOYSA-N	6313	3525	HMDB60765		3651
liquiritigenin	23.14	256.07318	9.132	FURUXTVZLHCCNA-UHFFFAOYSA-N	7951	1818	HMDB29519		1889
Hydroxy-1,4-benzoquinone	14.29	124.01617	2.527
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone	50	220.10977	10.487
3-[(3-Methylbutyl)nitrosoamino]-2-butanone	25.71	186.13688	8.501
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline	10.17	161.12034	5.641
RG5927903	51.61	210.16198	7.578
butalbital	20.69	224.11597	9.021	UZVHFVZFNXBMQJ-UHFFFAOYSA-N	2963	2387			2481
Furfuranol	10.29	98.03722	6.385
1,3,5-Heptatriene	25.81	94.07866	9.015
2-oxo-9-methylthiononanoic acid	60.22	218.09753	8.888
4121	24.49	225.13619	9.763
N-Hexanoyl-1-(2,3,4,5,6-pentahydroxycyclohexyl)tryptophan	31.75	464.21915	7.443
NP-018348	25.86	342.21664	8.905
9-Hydroxy-10-undecenoic acid	52.83	200.14119	9.569
MFCD01182773	17.39	163.09969	9.093
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide	29.03	238.13158	4.759
atractylenolide I	29.79	230.13058	8.922
2-Hydroxy-1-(6-hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl)ethanone	20.51	234.08903	10.009
3093	47.62	170.16697	10.004
12-oxo Phytodienoic Acid	56.52	292.20359	11.707	PMTMAFAPLCGXGK-JMTMCXQRSA-N	9879	4444088			5280411
Erbstatin Analog	16.28	194.05832	6.666
Hydroxyprogesterone	32.89	330.21941	8.906	DBPWSSGDRRHUNT-CEGNMAFCSA-N	287	6002	HMDB00374	C01176	6238
Homoisovanillic acid	17.78	182.05802	5.495	BWXLCOBSWMQCGP-UHFFFAOYSA-N	453	141092	HMDB00333		160562
12,13-Epoxytrichothec-9-ene-4,7-diol	35.29	266.1516	10.012
Artemether	12.82	298.17784	11.799
4-Hydroxynonenal	25	156.11503	12.028
2-Deoxyhexopyranose	30	164.06869	11.573
Phthaldialdehyde	20	134.03685	8.176	ZWLUXSQADUDCSB-UHFFFAOYSA-N	874	4642			4807
3,3'-(2,2'-Dihydroxy-4,4'-biphenyldiyl)bis(2-aminopropanoic acid) (non-preferred name)	10.89	360.13035	7.343
Naringenin	27.08	272.06781	8.116	FTVWIRXFELQLPI-UHFFFAOYSA-N	18	907			932
Quinaprilat	34.04	410.18433	8.706
3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,8aH-cyclohepta[b]furan-7-yl]propanoic acid	31.82	262.11967	9.149
lycopsamine	48.57	299.17284	7.274
Ritodrine	40.98	287.15165	7.223	IOVGROKTTNBUGK-SJCJKPOMSA-N	7200	30971	HMDB15005	C07239	33572
1-acetyl-3-(2-furylmethylene)tetrahydropyrazine-2,5-dione	12.96	234.06393	9.701
(7E,13Z)-3-Benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-1-one	36	451.26942	12.665
C8-HSL	49.32	227.15209	8.608
Nitrendipine	22.33	360.13139	8.131	PVHUJELLJLJGLN-UHFFFAOYSA-N	2459	4351		C07713	4507
5-methylthio-2-oxopentanoic acid	27.12	162.03508	5.641
Carbofuran	35.48	221.10503	7.362	DUEPRVBVGDRKAG-UHFFFAOYSA-N	108	2468		C14291	2566
2-Amino-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoic acid	19.35	304.16318	8.312
N-Sulfanilyl-3,4-xylamide	12.12	304.08805	10.688
Troxipide	28.7	294.15776	5.772
Catramilast	40.43	302.16194	8.309
Cunaniol	27.49	214.0994	8.76
fMet	38.26	177.04593	5.66	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	1379	887		C03145	439750
Leu-pro	36.23	228.14731	6.503
N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzenesulfonamide	17.74	366.16397	6.194	RMTYNAPTNBJHQI-UHFFFAOYSA-N	2161	31034			33649
5-Geranyloxy-8-methoxy-psoralen	59.09	368.16158	11.573
Lagochilin	18.75	356.25576	10.465	XYPPDQHBNJURHU-IPOQXWOTSA-N	5087	5417062			7061097
Obliquine	14.29	448.19821	6.095
4-Oxocyclohexanecarboxylic acid	41.51	142.06295	7.462
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate	44.95	240.17212	8.179
MFCD27967839	21.74	264.1517	5.317	UDNMYDZHPMNIEQ-RIYZIHGNSA-N	7792	4475890	HMDB31873		5316932
1-(1H-Indol-3-yl)-1,2-ethanediol	40	177.07909	6.423
TCMDC-132036	20.59	289.13115	8.944
N-(2,3,4-Trimethoxybenzoyl)glycine	19.19	269.08985	7.347
delta-Nonalactone	30	156.1151	9.804
MFCD00048696	37.14	230.15179	10.375
4-Methylcarbostyril	11.11	159.06828	5.749
3618	42.31	164.12005	9.624	DPZMVZIQRMVBBW-UHFFFAOYSA-N	632	55443	HMDB31624		61523
4-oxo-5-phenylpentanoic acid	23.68	192.07858	8.992
Teneligliptin	14.77	426.22249	5.316
senkyunolide B	18.07	204.07864	9.414
4-Methyl-2-[(1Z)-3-methyl-1,3-butadien-1-yl]tetrahydrofuran	36.17	152.12016	9.675
folinic acid	20.93	473.16565	6.098	VVIAGPKUTFNRDU-UHFFFAOYSA-N	425	140	HMDB01562	C03479	143
(1E)-1-(3-Oxo-6,7-dihydro-2-benzofuran-1(3H)-ylidene)-2-butanyl (2E)-2-methyl-2-butenoate	48.94	288.136	7.673
Prenisteine	18.75	189.08242	5.772
Formylanthranilic acid	21.52	165.04223	6.482
Pelubiprofen	52	258.12546	9.296
10-formyldihydrofolic acid	19.23	471.14996	5.819
2-Propylfuran	17.14	110.07349	8.316
Epitestosterone	45.83	288.2085	9.5	MUMGGOZAMZWBJJ-KZYORJDKSA-N	1833	9789	HMDB00628		10204
2-Monocaprin	60	246.18308	13.674
2,4-DIFURFURYLFURAN	18.68	228.07959	8.503
Lactaroviolin	27.55	210.10443	10.441
Sorbaldehyde	21.74	96.0579	10.371
12-oxo-ETE	50	318.21932	12.193
1-(2-Carboxyethyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid	26.92	288.11105	6.579
(6Z,10Z)-4,8-Dihydroxy-6,10-dimethyl-3-methylene-3a,8,9,11a-tetrahydrocyclodeca[b]furan-2,5(3H,4H)-dione	40	278.11508	9.32
carisoprodol	45.45	260.17325	10.567	OFZCIYFFPZCNJE-UHFFFAOYSA-N	665	2478		C07927	2576
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one	28	302.0786	10.048
ELK	55	388.23152	2.854
1872050	63.64	229.1677	9.302
(2-Methyl-3-methylenebicyclo[2.2.1]hept-2-yl)acetaldehyde	26.83	164.12003	10.576
NP-020632	43.14	298.12056	10.175
(E)-6-(methylsulfanyl)hexanal oxime	16.35	161.08731	7.584
DSF	52.94	212.17771	12.244
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol	43.28	183.16233	10.993
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside	46.15	314.17276	10.575
Mucronine B	29.41	492.27218	7.142
p-Benzoquinone, methoxy	23.91	138.03167	7.374
4-Hydroxy-N~5~-[hydroxy(imino)methyl]ornithine	44.74	191.09062	2.207
ILK	60.38	186.13674	5.029
Clebopride	14.94	373.15526	8.181
Cortisol	44.12	362.20888	8.52	JYGXADMDTFJGBT-VWUMJDOOSA-N	679	3514	HMDB00063	C00735	5754
3-Phenoxypyrocatechol	10	202.06303	8.625
mefexamide	22.09	280.17833	5.897
4-Methyl-2-propyltetrahydro-2H-pyran-4-yl acetate	41.38	200.14095	8.743
Valerophenone	29.79	162.1044	9.588	XKGLSKVNOSHTAD-UHFFFAOYSA-N	935	59482	HMDB31208		66093
Indirubin	66.67	262.07381	11.966	CRDNMYFJWFXOCH-YPKPFQOOSA-N	5885	4477010			5318433
Flavin mononucleotide	39.39	456.10426	6.472	FVTCRASFADXXNN-SCRDCRAPSA-N	589	690	HMDB01520	C00061	643976
Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate	23.29	218.09868	6.214
10-Nitrolinoleate	54.44	307.21466	9.044	LELVHAQTWXTCLY-XYWKCAQWSA-N	6679	4445433	HMDB05049	C13800	5282259
DELTA-9-CIS-TETRAHYDROCANNABINOL, (-)-	23.46	314.22475	9.781
Etretinate	56	354.21916	12.149
1,7-Diphenyl-3-heptanone	51.19	266.16746	8.023
(3E)-4,8-Dimethyl-1,3,7-nonatriene	17.95	150.14089	12.378
(-)-Lupinine	23.96	169.14662	9.7
1-[2-(Hydroxyamino)phenyl]-1,3-decanedione	42.54	277.16924	7.657
Phenothrin	32.47	350.18723	6.832	SBNFWQZLDJGRLK-UHFFFAOYSA-N	1160	4603		C14387	4767
2-Propionyl-1,4,5,6-tetrahydropyridine	45.65	139.09971	8.026
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate	46.67	238.15637	12.655
3-(4-Hydroxyphenyl)-2-oxiranecarboxylic acid	31.43	180.04234	6.924
Testosterone	81.25	288.20854	12.111	MUMGGOZAMZWBJJ-DYKIIFRCSA-N	674	5791	HMDB00234	C00535	6013
4-Hydroxyphenylpyruvate	27.66	180.04229	7.477	KKADPXVIOXHVKN-UHFFFAOYSA-N	1301	954	HMDB00707	C01179	979
6,7-Epoxy-4,5-dihydroxy-2-octenoic Acid d-Lactone Acetate	29.63	212.0685	8.145
4-[(Z)-2-Aminovinyl]phenol	33.33	135.06843	7.069
ser-gln	37.18	233.10132	1.746
(2Z)-2-(3-Hydroxybenzylidene)heptanal	34.29	218.13048	11.523
Salbutamol	17.5	239.15177	7.742	NDAUXUAQIAJITI-UHFFFAOYSA-N	906	1999	HMDB01937		2083
Anisindione	18.18	252.07807	8.536
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1,4-pentanedione	25	205.11033	6.149
Cyclohexene oxide	20.45	98.07353	8.996
N6-(2-(1H-imidazol-4-yl)ethyl)lysine	41.6	240.15892	8.023
4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid	23.29	352.14903	9.091
Methionyl-4-hydroxyproline	28	262.09849	8.681
hymecromone	28.21	176.04732	8.984	HSHNITRMYYLLCV-UHFFFAOYSA-N	240	4444190	HMDB59622	C03081	5280567
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid	45.45	200.06857	8.178
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid	34.21	348.22991	8.882
trimetozine	15.28	281.12596	9.343
3-Phenylacrylic acid	22.22	148.05239	9.753
1-(2,4-Dihydroxyphenyl)-2-phenyl-1-propanone	24.3	242.09375	8.531
D-Amphetamine	15.87	135.10488	5.263	KWTSXDURSIMDCE-QMMMGPOBSA-N	681	5621	HMDB15516	C07884	5826
1-(2,2-Dimethyl-2H-chromen-6-yl)ethanol	18.87	204.11495	10.357
2',4-Dihydroxychalcone	12.5	240.07825	12.888
cyclohexyl[4-(2-methoxyphenyl)piperidino]methanone	39.53	301.20427	8.573
aspergillic acid	14.89	224.15249	5.23
Lapachol	36	242.09412	10.9	CIEYTVIYYGTCCI-UHFFFAOYSA-N	3422	10770962		C10366
Azelaic acid	54.17	188.10492	6.681	BDJRBEYXGGNYIS-UHFFFAOYSA-N	331	2179	HMDB00784	C08261	2266
(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	14.79	198.06441	6.303
Indomethacin Related Compound A	12.31	219.08907	9.255
3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one	11.54	307.13005	6.078
Pseudoconhydrine	45.65	143.13111	5.744
HMBA	12.66	200.15235	9.633
isometheptene	27.5	141.15182	10.277
cyclobarbital	17.33	236.11603	9.731
DH2090000	16.3	198.05278	5.686	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	1269	10289	HMDB02085	C10833	10742
Isopropyl methoxy pyrazine	14.29	152.09488	7.436
L-decyline	55.77	187.15719	8.432
NP-017379	35.71	407.15732	8.752
Hexyl Isothiocyanate	17.07	143.07629	5.912
Threonylleucine	49.12	232.14217	5.691
dioncophylline C	15.25	363.18004	5.128
5460894	17.72	351.15419	6.916
5-(2,5-dihydroxyhexyl)oxolan-2-one	43.59	202.12067	6.013
METABOLITES_END
#END