#METABOLOMICS WORKBENCH bhoffmann18_20230626_900002 DATATRACK_ID:4117 STUDY_ID:ST002759 ANALYSIS_ID:AN004481 PROJECT_ID:PR001719
VERSION 1
CREATED_ON June 26, 2023, 9:34 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 (Kidney cortex)
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 - 20211007_Blank_Cowley3_C18pos_1 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_2 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_3 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_4 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_5 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_5; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_6 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_6; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_7 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_7; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_8 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_8; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_2_27-406_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_2_27-406_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_2_27-406_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_2_27-406_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_29-413_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_29-413_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_29-413_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_29-413_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_25-405_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_25-405_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_25-405_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_25-405_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_23-402_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_23-402_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_23-402_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_23-402_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_21-391_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_21-391_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_21-391_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_21-391_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_11-417_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_11-417_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_11-417_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_11-417_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_15-429_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_15-429_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_15-429_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_15-429_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_19-463_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_19-463_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_19-463_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_19-463_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_5-468_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_5-468_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_5-468_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_5-468_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_1-466_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_1-466_C18pos; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_1-466_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_1-466_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3_20220108155548 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3_20220108155548; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3_20220108145336; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_23-402_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_23-402_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_23-402_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_23-402_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_25-405_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_25-405_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_25-405_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_25-405_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_21-391_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_21-391_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_21-391_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_21-391_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_29-413_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_29-413_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_29-413_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_29-413_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_27-406_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_27-406_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_27-406_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_27-406_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_19-463_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_19-463_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_19-463_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_19-463_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_15-429_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_15-429_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_15-429_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_15-429_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_11-417_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_11-417_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_11-417_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_11-417_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_1-466_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_1-466_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_1-466_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_1-466_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_5-468_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_5-468_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_5-468_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_5-468_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18neg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3_20220110001401 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3_20220110001401; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; 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 Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_1_27-406_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_1_27-406_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_1_27-406_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_1_27-406_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_2_23-402_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_2_23-402_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_2_23-402_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_2_23-402_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_3_25-405_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_3_25-405_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_3_25-405_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_3_25-405_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_12_29-413_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_12_29-413_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_12_29-413_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_12_29-413_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_13_21-391_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_13_21-391_HILICpos; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_13_21-391_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_13_21-391_HILICpos_rep; Sample Type=Sample; Sample Group=HS14
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_4_19-463_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_4_19-463_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_4_9-463_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_4_9-463_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_6_17-434_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_6_17-434_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_6_17-434_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_6_17-434_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_8_15-429_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_8_15-429_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_8_15-429_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_8_15-429_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_11_11-417_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_11_11-417_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_11_11-417_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_11_11-417_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_14_13-421_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_14_13-421_HILICpos; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_14_13-421_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_14_13-421_HILICpos_rep; Sample Type=Sample; Sample Group=HS21
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_5_1-466_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_5_1-466_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_5_1-466_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_5_1-466_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_7_7-469_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_7_7-469_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_7_7-469_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_7_7-469_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_9_3-467_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_9_3-467_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_9_3-467_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_9_3-467_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_10_9-470_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_10_9-470_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_10_9-470_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_10_9-470_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_15_5-468_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_15_5-468_HILICpos; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_15_5-468_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_15_5-468_HILICpos_rep; Sample Type=Sample; Sample Group=LS
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220114102319 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220114102319; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_1_20220114125731 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_1_20220114125731; Sample Type=Quality Control; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4; Sample Type=Blank; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_4 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=n/a
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_2_23-402_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_2_23-402_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_2_23-402_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_2_23-402_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_3_25-405_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_3_25-405_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_3_25-405_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_3_25-405_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_5_29-413_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_5_29-413_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_5_29-413_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_5_29-413_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_10_27-406_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_10_27-406_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_10_27-406_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_10_27-406_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_13_21-391_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_13_21-391_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_13_21-391_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_13_21-391_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_7_17-434_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_7_17-434_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_7_17-434_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_7_17-434_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_8_19-463_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_8_19-463_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_8_19-463_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_8_19-463_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_9_15-429_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_9_15-429_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_9_15-429_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_9_15-429_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_12_11-417_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_12_11-417_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_12_11-417_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_12_11-417_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_15_13-421_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_15_13-421_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_15_13-421_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_15_13-421_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_1_1-466_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_1_1-466_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_1_1-466_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_1_1-466_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_4_3-467_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_4_3-467_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_4_3-467_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_4_3-467_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_6_5-468_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_6_5-468_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_6_5-468_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_6_5-468_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_11_9-470_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_11_9-470_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_11_9-470_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_11_9-470_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_14_7-469_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_14_7-469_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_14_7-469_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_14_7-469_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_4 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool
SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; 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 Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
#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 Kidney cortex
CO:STORAGE_CONDITIONS -80?
#TREATMENT
TR:TREATMENT_SUMMARY Rats (n=7, 10-11 weeks of age) were performed renal blood flow (RBF) probe
TR:TREATMENT_SUMMARY implantation and femoral arterial catheterization5. Briefly, rats were
TR:TREATMENT_SUMMARY anesthetized with isoflurane and arterial catheter was inserted. Following an
TR:TREATMENT_SUMMARY abdominal incision, RBF probe was implanted on left renal artery and the cable
TR:TREATMENT_SUMMARY was exposed at nape of the neck via the subcutaneous route. In addition to the
TR:TREATMENT_SUMMARY RBF probe implantation, renal venous catheter was inserted through the femoral
TR:TREATMENT_SUMMARY vein and placed in the left renal vein and secured to the luminal wall with 10-0
TR:TREATMENT_SUMMARY nylon. RBF and BP via arterial line were measured by conscious freely moving
TR:TREATMENT_SUMMARY rats and recorded on average of every minute for 24 h/day. After 7-10 days of
TR:TREATMENT_SUMMARY recovery period, 200 µL of arterial and renal venous blood were sampled and
TR:TREATMENT_SUMMARY that blood was replaced from donor rats before and following 7, 14 and 21 days
TR:TREATMENT_SUMMARY after the switch in diet from 0.4% (LS) to 4.0% (HS) salt diet (Dyets Inc,
TR:TREATMENT_SUMMARY Bethlehem, PA). Overnight urine (18 hours) from the day before the blood draw
TR:TREATMENT_SUMMARY was collected on ice. The kidneys were collected either at 14 days of HS (HS14)
TR:TREATMENT_SUMMARY or 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected
TR:TREATMENT_SUMMARY for comparison. The collected kidneys (n=5 for each group for metabolomics and
TR:TREATMENT_SUMMARY mRNAseq analysis) were dissected to cortex and outer medulla and snap frozen
TR:TREATMENT_SUMMARY with liquid nitrogen. Plasma, urine and tissue were stored in -80°C until
TR:TREATMENT_SUMMARY further analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY Plasma/Urine Metabolite Extraction. Metabolites were extracted from 20 µL of
SP:SAMPLEPREP_SUMMARY plasma and 20 µL of urine from each SD rat in the study according to standard
SP:SAMPLEPREP_SUMMARY operating procedures in the Mass Spectrometry and Protein Chemistry Service at
SP:SAMPLEPREP_SUMMARY The Jackson Laboratory34. Metabolites were extracted using 500 µL of an ice
SP:SAMPLEPREP_SUMMARY cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) buffer; the sample was
SP:SAMPLEPREP_SUMMARY part of the water fraction. Caffeine, 1-napthylamine, and 9-anthracene
SP:SAMPLEPREP_SUMMARY carboxylic acid were all added at 0.5 ng/ µL in the extraction buffer as
SP:SAMPLEPREP_SUMMARY internal standards. Each sample was then vortexed for 30 seconds on the highest
SP:SAMPLEPREP_SUMMARY setting, subject to one minute of mixing with the Tissue Lyser II in pre-chilled
SP:SAMPLEPREP_SUMMARY cassettes, and then sonicated at 30 Hz for 5 minutes of 30 seconds on 30 seconds
SP:SAMPLEPREP_SUMMARY off in an ice water bath. Samples were then placed in the -20°C freezer
SP:SAMPLEPREP_SUMMARY overnight (16 hours) for extraction. Following the extraction, samples were
SP:SAMPLEPREP_SUMMARY centrifuged at 21,000 x g at 4°C and supernatant from each metabolite extract
SP:SAMPLEPREP_SUMMARY was equally divided into five 2 mL microcentrifuge tubes. Each sample
SP:SAMPLEPREP_SUMMARY supernatant was divided into five equal volume aliquots, one for each of the
SP:SAMPLEPREP_SUMMARY four modes and the rest to create equal representation pools of all samples, one
SP:SAMPLEPREP_SUMMARY for each mode. Each aliquot was then dried down using a vacuum centrifuge for
SP:SAMPLEPREP_SUMMARY storage at -80°C until further use. Tissue Metabolite Extraction. Metabolites
SP:SAMPLEPREP_SUMMARY were extracted from 20 mg of kidney cortex and medulla from each SD rat in the
SP:SAMPLEPREP_SUMMARY study according to standard operating procedures in the Mass Spectrometry and
SP:SAMPLEPREP_SUMMARY Protein Chemistry Service at The Jackson Laboratory34 as described for the
SP:SAMPLEPREP_SUMMARY plasma and urine samples with slight modification. Metabolites were extracted
SP:SAMPLEPREP_SUMMARY using 1000 µL of an ice cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O)
SP:SAMPLEPREP_SUMMARY buffer containing internal standards as above per 20 mg of sample to ensure the
SP:SAMPLEPREP_SUMMARY extraction equivalents were normalized. Each sample had a 5 mm stainless steel
SP:SAMPLEPREP_SUMMARY bead added, then were pulverized in extraction buffer for two minutes
SP:SAMPLEPREP_SUMMARY usingTissue Lyser II. Samples were then placed in the -20°C freezer overnight
SP:SAMPLEPREP_SUMMARY (16 hours) for extraction and the supernatant was collected as with the
SP:SAMPLEPREP_SUMMARY urine/plasma samples. Each sample supernatant was divided into five equal volume
SP:SAMPLEPREP_SUMMARY aliquots, one for each of the four modes and the rest to create equal
SP:SAMPLEPREP_SUMMARY representation pools of all samples, one for each mode. Each aliquot was then
SP:SAMPLEPREP_SUMMARY dried down using a vacuum centrifuge for storage at -80°C until further use.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY This chromatography method was utilized for all HILIC positive polarity runs in
CH:CHROMATOGRAPHY_SUMMARY this study.
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 HILIC-Z (2.1 x 50 mm; 2.7 micron; #689775-924)
CH:SOLVENT_A 10 mM ammonium formate in H2O with 0.1% formic acid (Solvent A2)
CH:SOLVENT_B 90% ACN with 10 mM ammonium formate in H2O with 0.1% formic acid (Solvent B2)
CH:FLOW_GRADIENT 0-1 minutes at 2% A/98% B, 1-11 minutes from 2% A/98% B to 30% A/70% B, 11-12
CH:FLOW_GRADIENT minutes from 30% A/70% B to 40% A/60% B, 12-16 minutes from 40% A/60% B to 95%
CH:FLOW_GRADIENT A/5% B, was held at 95% A/5% B from 16-18 minutes, 18-20 minutes from 95% A/5% B
CH:FLOW_GRADIENT to 2% A/98% B, and was re-equilibrated from 20-25 minutes at 2% A/98% B
CH:FLOW_RATE 0.1 mL/minute
CH:COLUMN_TEMPERATURE 25C
CH:INTERNAL_STANDARD Caffeine, 1-napthylamine, and 9-anthracene carboxylic acid were all added at 0.5
CH:INTERNAL_STANDARD ng/ µL in the extraction buffer as internal standards
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME The Jackson Laboratory Mass Spectrometry and Protein Chemistry Lab
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE POSITIVE
MS:MS_COMMENTS HILIC positive kidney cortex data: The tandem mass spectrometry RAW data files
MS:MS_COMMENTS (consisting of MS1 and MS2 spectra collected) were analyzed using Thermo
MS:MS_COMMENTS Compound Discoverer (v3.2.0.421). The MS1 and MS2 data was searched against the
MS:MS_COMMENTS Thermo mzCloud database, ChemSpider database, Metabolika Pathways, and mzLogic
MS:MS_COMMENTS predicted composition in the Compound Discoverer workflow.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS Area
MS_METABOLITE_DATA_START
Samples 20220113_Cowley3_Cortex_1_27-406_HILICpos 20220113_Cowley3_Cortex_1_27-406_HILICpos_rep 20220113_Cowley3_Cortex_2_23-402_HILICpos 20220113_Cowley3_Cortex_2_23-402_HILICpos_rep 20220113_Cowley3_Cortex_3_25-405_HILICpos 20220113_Cowley3_Cortex_3_25-405_HILICpos_rep 20220113_Cowley3_Cortex_12_29-413_HILICpos 20220113_Cowley3_Cortex_12_29-413_HILICpos_rep 20220113_Cowley3_Cortex_13_21-391_HILICpos 20220113_Cowley3_Cortex_13_21-391_HILICpos_rep 20220113_Cowley3_Cortex_4_19-463_HILICpos 20220113_Cowley3_Cortex_4_9-463_HILICpos_rep 20220113_Cowley3_Cortex_6_17-434_HILICpos 20220113_Cowley3_Cortex_6_17-434_HILICpos_rep 20220113_Cowley3_Cortex_8_15-429_HILICpos 20220113_Cowley3_Cortex_8_15-429_HILICpos_rep 20220113_Cowley3_Cortex_11_11-417_HILICpos 20220113_Cowley3_Cortex_11_11-417_HILICpos_rep 20220113_Cowley3_Cortex_14_13-421_HILICpos 20220113_Cowley3_Cortex_14_13-421_HILICpos_rep 20220113_Cowley3_Cortex_5_1-466_HILICpos 20220113_Cowley3_Cortex_5_1-466_HILICpos_rep 20220113_Cowley3_Cortex_7_7-469_HILICpos 20220113_Cowley3_Cortex_7_7-469_HILICpos_rep 20220113_Cowley3_Cortex_9_3-467_HILICpos 20220113_Cowley3_Cortex_9_3-467_HILICpos_rep 20220113_Cowley3_Cortex_10_9-470_HILICpos 20220113_Cowley3_Cortex_10_9-470_HILICpos_rep 20220113_Cowley3_Cortex_15_5-468_HILICpos 20220113_Cowley3_Cortex_15_5-468_HILICpos_rep 20220113_Cowley3_Blank_HILICpos_1_20220114102319 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_1_20220114125731 20220113_Cowley3_Blank_HILICpos_2 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_2 20220113_Cowley3_Blank_HILICpos_3 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_3 20220113_Cowley3_Blank_HILICpos_4 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_4
Factors Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:n/a | Source:n/a Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:n/a Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:n/a Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:n/a Treatment:n/a | Source:Cortex Pool
Tris(2-butoxyethyl) phosphate 29057994.69 27445793.27 48451893.48 38625917.36 36836632.61 33296595.97 11499099.69 8549342.604 37470834.1 20254151.86 17655956.44 11875556.65 62494832.41 41752888.94 26914134.54 16155388.13 37534690.91 28593484.22 60350865.75 42376934.17 91230737.14 59961469.55 1948102052 1409618462 37066803.65 23303900.66 24651305290 16011198017 54432438.5 35267871.78 614577.3898 4107027636 444217.1436 4145775055 197291.0359 3962846310 382350.2824 4130639241
Creatinine 4263483759 4948877162 6925285174 5772090553 7115023282 6332041643 7196120817 4947600854 7772952019 3469226703 7157766108 4686377887 5588688404 3733008952 6592547566 4447420606 7448996171 5569746558 5890419536 4095517092 8265766164 5263961341 7423171316 5414979641 6354568367 3653405913 10498691013 7196879317 8592782804 5202928332 351475.756 8585626939 109544.8422 7616566556 720360.554 7815027660 3955444.859 8299339410
N-(tert-Butoxycarbonyl)-L-leucine 7419652079 7168000195 7872176907 6206625004 6902112452 5902430629 6337370786 3963414544 6364005772 2060656030 7869551235 4798777072 8299213972 4559146734 7355239899 4021961020 7065131118 4267249871 6888170135 4371787599 3401738543 1702334244 4945603557 3152342346 3958561841 1961518040 4415473836 2791757847 4082300841 2331944821 699210.3095 6987588479 176165.3515 6411513601 156820.8001 6058263856 157336.4089 6858563401
6-Methylnicotinamide 1725461234 1487467547 2882204444 2231961671 2772312279 2421351522 1784560134 1289917081 237913121 74915194.07 2115520593 1234381289 244556332.8 133240316.7 219644058.9 114016296.7 433609068.2 258878456.7 128538425.9 81384903.26 3207628699 1691277112 472486591.7 269023638.8 1868870831 974109186.2 4474350863 2810688082 4225403773 2382929383 42113.67399 2346022971 29823.99127 2069608361 28748.50543 1944952374 67151.48089 2274418202
2,2'-Iminodipropan-1-ol 71623193.36 114657717.3 125059297.9 97122944.01 147866050.5 135929676.1 107199297.3 70999837.3 170546360.8 54469436.67 278064490.9 171331777.8 297765746.6 160934536.3 243525897.8 113139161.7 317751026.2 193563386.4 179291525.2 106808183.7 1066883675 587976877.4 1629852434 1061413315 1576134856 760978093.9 3144284539 1874484121 1373439135 819086306.5 54447.8643 883642938 48655.82753 909625954 51626.26465 808076859.8 46896.62775 897395500.7
Creatine 1904397036 1445631246 1603217757 1164563600 1661054279 1466306173 913320696.9 591900046.4 1234484625 446413440.9 3749749102 2127659907 3501507781 1937002452 1031253009 562191539.4 1543188180 999852242.8 820367245.3 500806479.7 2148210495 1027813849 829341819.7 535638073.8 1363727906 631932775.5 818262615.6 440371964.9 830122326.1 427663138 383379.3868 1479274.35 446355.7758 1775206035 460520.4352 1332660361 238549.0514 1644250484
L-Phenylalanine 2110860642 1790360946 2040740842 1438765688 1645928642 1366203454 1612462958 936730546.6 2490968262 700622855.4 1678000087 946097760.4 1836972732 991050960.7 1825948443 930204825.9 1831764833 1050680928 1674457095 1022146993 1802384305 834305458.7 1829078117 1057492913 1604582724 834825458.7 1992517406 1060609006 2082554767 1091481684 1567937.521 1971379638 336547.5824 1693846122 568515.2435 1647858658 362135.7772 1908210988
Taurine 1455095878 1599501269 1929884945 1603766241 2426778720 2149179375 1677984324 1174790433 1784301195 735549387.1 2073332062 1332434168 1716216760 1108974112 1985112216 1133275456 1371376251 923999826.9 1720402912 1168983486 2618314498 1537471480 1853971675 1253308102 2141004674 1262120853 1566412312 1051204376 1905723802 1168237812 2069622.042 1867122085 770832.341 1789896798 1140681.994 1693146569 6584750.049 1854389438
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 2077721021 1757080986 1997709434 1408372112 1617929202 1341794553 1578284147 917620469 2439050062 687674720.8 1644434991 928321229.2 1807736701 972614010.2 1794257998 914481378.2 1797839868 1029647045 1644306687 1003825475 1774083716 821722918.5 1797969660 1039507977 1576753139 822459734.2 1951797776 1042974869 2039952938 1067073134 1738082.661 1932077474 112456.3657 1663642383 780857.7521 1620093210 301505.7042 1870773298
N,N-Diethylethanolamine 234784329.1 250365231 307262322 231632891.7 278653555.4 236083456.6 178263230.9 100489334.2 490051825.6 148004156.5 641859085.7 354281752.4 338232581.2 180806629.6 233615347 127445547.3 1309915423 734651888.7 371832600.5 225735764.6 672568742.2 317756497.7 1245967083 730898172.3 479821182 226463899.9 961018179 502730647 845804398.6 420872149.9 37553.20753 950505.4049 1211392.186 2103785941 1346396.185 1807806774 1756085.579 2024844334
Valine 1179639482 1270489902 2236840410 1253115154 865120735.4 1158687367 1502471636 764579312.7 1464783885 646964535.8 2268275177 783808744 1052959003 666278135.1 1580806404 744879103.9 1771111994 704192413.6 1211189647 735263748.9 2536267653 602073539.6 1001308539 922362694.3 1447753336 412572084 1443858151 608154333.9 1998788515 1208884297 7506000.926 1438362352 338891.3739 1582460553 979766.4298 1880887928 1301146.469 1484506449
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide 1532624569 1468841555 1688453685 1516366588 1504789997 1431410491 1630803589 1366236113 1468771899 886807272.6 1773142844 1419841445 1652367484 1206746459 1845993970 1384773360 1401850425 1099724485 1664372239 1363953774 1740538558 1346410931 2065365276 1828659349 2118553077 1549743732 1998114998 1757847179 2039851335 1519615245 51628.16356 212786.9179 53302.6095 1616911389 53879.88241 1608558820 65617.71352 1615180232
Inosine 1491146676 1623700245 1435840584 1254986876 1543441763 1351604693 1193965356 871871387.7 2051184558 916681686.7 825734299.1 556926385.1 1135273669 742130393.2 1491054940 1012187779 1451025507 932718828.3 1159352911 815976909.6 1382243860 845598215 1453280610 1019160273 1397151842 818418533.5 1364038678 883180546.6 1387973176 899925535.2 167274.7339 1599742412 165093.8618 1463363646 159817.6096 1499105892 188356.006 1563778052
L-Norleucine 963262450.3 1022564011 1190900894 814391900.7 1054765773 1039099647 1051531752 739034998.5 2070450924 596245349.6 1021274293 567031632.5 1062571392 576273347.1 1074776544 481691573.1 1204525746 560586691.2 1350700406 790883377.6 977248844.1 413388195.3 1166897750 702501926.4 967508792.4 363455115.9 1095908235 627581377 1531783981 709661011.1 152718.257 1847837684 250593.1323 1083928812 334959.772 1113136227 907972.0949 1781735669
2'-Deoxycytidine 1708701379 1551978118 1895627624 1545142877 1309243022 1072852809 1265978329 909317265.9 1590906547 718715241.2 2049481048 1585477611 1613323627 1113245143 1519329642 1079873298 1636188947 1024693402 1420712195 1028019715 1314467742 778572513 1503981478 1186259827 1168178342 788268311 1383690781 888755460.3 1355463234 845756956.7 284786.1765 1888773460 267391.0002 1557953575 273766.8851 1496762599 385499.5228 1798846455
Hypoxanthine 1565409241 1585938256 1526013904 1305375003 1635925948 1468938765 1202314875 877235631.4 2004194963 934760006.8 918612041.8 595329478 1232692731 674449301.1 1559551779 1000432842 1461165370 997860324 1171328367 851118945.3 1434282904 885416684.6 1523400709 1085188825 1524125229 842157368.3 1402216262 963942463.1 1167972929 881168284.4 74787.19507 19548940.27 69876.05105 1580533926 167401.3468 1349604176 166658.4925 1528726951
Adenosine 1402435742 1163785199 1390229370 1180731513 1148316359 1037853792 1133707864 827415717.6 1430189416 638404024.3 1603771572 1141064378 1598487253 1059372768 1787155433 1167035392 879655744.8 643391501.1 1513789816 1062341025 1310437808 831330994.1 2005463328 1451772638 1302191401 775928906.6 1269490521 910559697.5 1465069078 969588986 32482.97857 1488516892 169077.5071 1460594883 172227.9366 1463015598 333172.6863 1481313983
D-(+)-Proline 1023063349 1619255899 1309161117 996643334.3 1655030163 1455564341 1125226910 657397114.8 1880239092 617678019.4 878562007 478864212.7 847085524.2 445498901.5 1133587325 574467928.9 669293672.6 386057323.7 960418193.5 576771615.9 1424760480 647324379 1095144413 667865935.6 1146950723 576332207.1 1315723979 767113435.9 1071057206 562446156.9 265365.2108 2515282.283 372386.5143 1415046214 316835.2678 1173530853 183306.384 1345579492
Nicotinamide 1615724486 973389553.4 732470274 847010509.2 682414594.8 867248313.2 600982562.8 625617579.8 1904693394 824226657 731541374 682859259.7 975895098.9 715353117 955864880.4 784043867.9 1206387440 921490251.2 531475884.4 434861770.6 444032418.2 650415778.6 569468701.7 667931005.4 415922101.4 478875270.4 582613889.9 521113775.2 702356589.6 717513259.8 1531472.334 1591068.994 1655750.074 1170382523 792300.076 824197947.2 1333588.208 1079844918
.alpha.-Aminoadipic acid 1756195980 1587026553 1948939944 1469693329 1511032065 1295622253 1174694109 641826701.8 1595562376 404576499.8 2119331381 1040827677 1359088785 613324307.7 1638197474 774337474 1010703197 556264876.2 1286905479 732174418 1665985672 702850846.4 1229613789 643423406.3 1177155206 479971637 838417340.6 453814557.1 1006891424 472932629.5 186983.2999 17283124.89 154307.7187 1392377147 138799.9059 1267299536 138136.6047 1360865129
Benzyl butyl phthalate 13591089.17 12994413.56 11738044.83 9872543.788 8831544.193 8319469.604 5813498.15 3437514.932 9874918.731 5782934.404 11814872.11 8361254.422 24773946.35 15573544.99 14982964.51 9106564.305 23138933.69 16564832.31 13532331.81 11197083.21 27451467.17 16627249.14 205500101.5 151619486.5 13197299.07 9219292.931 1671619786 1208922337 21703543.8 14043613.48 104239.8658 355152736.4 102458.5243 331358064.5 143639.9714 314543188.4 142566.1614 351171036.7
NP-018660 356970377.6 849308312.8 263587153.5 484177714.6 607851930.6 1424011289 266230417.4 196709401.1 506044690.7 296932274.3 142278272.1 156218881.3 44394479.34 99970808.36 170084752.9 81410983.68 125976309.2 153160099.2 79758591.62 62100583.14 1284614987 242500358.8 373087203 329767238.3 830305050.9 385849112.5 224158713.9 216070558.5 228630026.9 278637109.7 10543130.46 343604460.6 9146362.766 493591858.1 8129404.684 464536464.5 8564018.509 387737552.4
Cytidine 1125876414 1019915096 1242624571 1074450635 1099061820 973996309.3 942199326.3 741302447.8 1061051595 464577310.4 837495365.9 528825432.6 946965549.2 632175876.5 1074083128 589952248.5 1230015345 920334537.6 836777979.5 614448910.3 953002213.9 546658198.4 1025672707 656556881.5 877007878.3 529812899.7 847441971.8 577143799.1 926390329.5 592153545.6 275632.4429 1173909791 264217.6956 1002784560 259106.7871 1049096881 420000.1218 1130296083
Cytosine 787039887.2 871109121.2 973843172.4 836829809.4 662096006.2 718091513.6 821828294.6 547295377.6 961960115.6 435498181.5 1180107158 786365955.1 991395326.9 623213535.2 953932809.7 615737014 870871667.5 609575308.9 931893862.9 640602085.6 727132801.1 485598703.7 880264376 679760696.2 666736712.7 409399018.8 802826714.7 523021064.3 894559987.4 582909639.5 87525.79749 646616.7417 44080.97511 873219889 109369.3499 847578640.9 108120.0517 867594632.3
L-(-)-Methionine 790327711.8 551576682.9 473413767.4 409052908.8 548179353.9 456886268.1 447808480.7 255122531.6 1037464044 302531349.8 389064741.3 217858680.5 457729250.1 239789992.7 481635192.1 231183674.2 374555623.1 218692329.9 466924470.8 270592249 484692284.3 229463113.3 474736112.2 260774003.5 409112265.3 189379533.9 529388176.6 294155791.9 546687557 289068169.1 85932.63313 500594777.4 83781.60853 480778172.5 83260.01078 457448028.9 85429.42606 498119554.9
3-Methylsulfolene 785529980.1 547576052.5 470244352.8 406366752 544393303.7 454592835.4 444726772.4 253051391.7 1029814989 298993722.9 386427679.2 216343471.7 453932489.4 238070298.4 479588770.7 229793406.9 372505624.2 217287492.1 463176878.2 268543512.7 481554697 228013682.2 471538765.8 259090238.2 407007285.2 188483076.4 525977061.1 291780086 543433923.2 286920576.7 67953.54189 497981797.5 66561.11201 477454598.7 70402.25193 454434073.2 71882.95948 495354043.6
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 705833655.1 633050219.5 485568595.2 392158680.3 1066128753 1023137664 518239794.3 343547212.6 431912596.5 216846732.4 140007250.7 102870925.9 75806987.02 65134980.9 124195426.3 82471340.26 87698778.96 77834804.45 168397450.7 130036176.5 1027290506 740842379.3 605686192.4 445139843.3 719925115.5 535802516.9 444422571.1 313150569.2 431273168.7 264659958 24968838.56 509339711.1 19797239.38 501178626.8 17684884.82 471341009.2 23752963.77 510021890.2
2,6-Dimethylpyrazine 394068530.8 295514707 428053304.8 284820406.8 466842853.2 355610377.5 977998725.8 573334709.1 401268186.7 11848750.06 333985513.8 124295635.1 243661455.6 110551685.1 275846647.1 108931542.2 381793825.9 200171033.9 230757358 139272395.6 519734987.7 212581729.9 289446592.3 228424838.2 364735775.4 160881568.4 515488763.4 274463825.6 628230478.5 317539602.8 115219.6274 367836340.4 87884.50051 309031428.4 109196.9193 299490166.9 78564.44444 352531200.8
N-Methylhistamine 380498774.7 288296319 415874720.1 277732024.3 451636134.3 4635095.074 952009363 554127268.5 386078632.7 7593013.805 322737648.7 118412029.1 236097573.1 106563873.8 267994654.5 104576075.2 375429575.2 192784074 222391358 134301863.2 501869662.1 204693491.4 278090758.3 220515008.3 353230213.1 154665804.5 497223185.7 266145597 606194569.4 309901434.8 53441.98446 354764014 40799.37429 299775243.3 47197.45172 289739206.9 36149.72979 340583575.1
trans-3-Indoleacrylic acid 617740934.1 670484121.4 715936162.2 565494073.5 722198949.7 640254823.4 687055988.4 398020608.4 895556257 295506179.2 730189440.1 361242842.6 787605194.6 402478095.5 700924860.2 334797759.2 736300134.1 435511849.1 641317581.1 420707145.1 644548478.3 292522040.8 629851914.6 378164590.9 616537087.1 260627279.7 601960268.7 391514346.3 686261239.6 356414376.4 132569.555 732269549.4 105492.665 668139257.1 126303.077 630625788.9 103418.7464 719791905.2
Trimethylamine N-oxide 279865052.2 240349501.7 298018776.1 224504144 750236317.1 623484088.8 356754340.4 188898367.7 322350876.7 99153840.99 212393784 125911690.2 840502428.1 452294637.7 252761410.2 129708835.5 250540249.6 140924625.6 225314612.4 137161996.3 405102383 184710059.9 273576513.8 164705769.2 350584947.2 166673077 580943640.7 320728322.3 686872790.5 327040536.6 75855.95009 440043826.8 96800.9877 412467975.9 239142.7426 398704549.6 110207.6352 432911586.6
Caffeine 545461478.6 547941532.7 677415696.5 510306947.4 580172836.3 489076283.3 582794617.6 370907202.9 644881994.8 294412866.7 707059651.1 505730351.1 708059566.3 506043164.9 752231335.7 434508567.8 601653818.9 408996679.6 594320207.2 412050315.3 421466667.8 227068873.2 608651476.7 422204300 516347529.4 290687539.3 485375445.2 309506347.2 523907543.2 312676305 1342893.485 706839470.9 1115602.024 673979913.8 107993.3692 622707108.3 124028.6015 700119172.6
Cyprodenate 538606485.7 535149822.1 367010924.8 333079157.5 841345584.6 758973677.5 439702091.6 289015934.7 327701156.8 155807559.5 122020519.4 86177641.84 77552415.48 60451203.55 104268065.5 60319292.97 216871196.3 159048877.3 196969785.9 147168346.7 804361662 495502672.9 498776753.8 384759891.3 579690678.9 375100853.4 366004745.3 240474486.4 394319061.9 269829260 14040732.6 406432047.8 10644748.52 404515788.8 9391170.91 353426269.5 11934041.41 409240567.6
N-Undecanoylglycine 381716791.9 348526423.6 280196942.8 210831723.9 692291195.2 562683028.8 374176890.4 64277959.46 266530938.4 45417152.75 60608528.77 13070418.84 52032795.27 11696269.34 96148320.47 817815.7622 186937907 21965673.48 126761786.3 65048656.68 533562216.2 9159982.837 479303773.2 73232256.33 427388780.1 1670720.26 307941086.7 3459010.879 357986128.4 2771490.203 15603916.47 347993724.6 15121421.17 212368921.1 15797714.28 207395064.2 28386054.85 347227592.6
Bis(2-ethylhexyl) phthalate 23304191.51 20367654.03 21704186.15 18633924.19 27568450.2 26212516.8 18613255.24 13806064.51 16161770.92 11948990.29 24639725.36 17355943.23 12102210.31 8901805.872 18649771.82 12286505.85 17906499.71 13919617.05 23915775.68 18844401.96 28043086.56 20618877.04 35647600.59 28667150 89041096.8 63247508.15 710453852.6 477965837.1 19026908.56 14089160.38 550650.5531 139144515.6 76101.09465 133758664.4 73289.17953 125127156.4 357783.1508 138573611
D-PANTOTHENIC ACID 328455883.1 429503126 729028949.9 624004205.9 394591617 344979789.8 399294915.2 268849972.6 653323070.8 279565269.2 367796453.1 239703777.7 432096671.5 271725008.7 509903185.6 330010864.2 504556289.6 325693220.6 414703017 283691883.1 501828720.5 296502465.7 539732667.2 355162214.8 484438631 270976059.3 494199116 303306373.1 506913341.8 322799053.5 185920.8398 552392858.6 169004.9255 547712723.5 183765.3701 536284859 128225.3118 552033110.9
3-Methylcyclopentene 306198954.5 209708440.9 187392502 153757643.9 252655042 209286460.1 185350784.5 132028343.1 248660558.3 95122564.97 302445881.4 188980182.9 250418070.5 166571306.2 173126871.5 122392132.1 274103647 181403597.7 201912599.8 134842865 577152356.4 332857845.9 503905903.9 354629832.4 416815928.9 255196631.7 435366579.4 309882650.9 364056881.6 220141567 57200.88375 459967094.3 402660.7746 387400702.9 450927.4633 376708019.7 67399.27291 447371534.4
L-Tyrosine 277473889.9 285866794.4 353527455.2 259307698.9 334180685.5 288421461.5 330648997.3 177688460.6 532214040.7 141347500.6 232428587.4 113078951.7 231223378.6 112429625 265843376.6 111003892.8 270804767.8 148130929.6 260508964.5 145715217.5 446013317.4 187625321 345665941.9 185836738.1 367486332.1 140509497.4 343746044.4 182975347.1 378769503.4 161531433.2 124034.0791 340113964 104039.6195 322054476.1 84621.76872 314448732.5 87369.88043 335183149.9
3-(3,4-dihydroxyphenyl)propanoic acid 268970017.2 275001973.9 338036051.2 247303037.3 320738851.7 276638979.6 313842881.5 169803489.9 506354545.2 136336546.9 224886900.4 108791712.5 221343719.4 108374202.8 255635869.9 107940903.2 260351162 141926526.5 250100403.7 140621095.1 428107782 181436785.7 330341702.1 179406720.6 352862682.6 138064289.3 329515033.7 176277417.1 364370961.2 158318844.6 111615.1525 326920845.5 84476.0736 308402215 75847.18127 300562959.6 78939.13598 322008420
6-Methylquinoline 24049542.06 30144616.88 33917892.22 26439488.04 27234160.57 25090487.98 35153957.97 19341111.88 37376155.12 15383063.44 38998299.59 24815493.83 39750877.97 20855925.76 43504013.27 21460813.46 52495687.56 33372818.54 31206579.26 22026183.55 15732749.51 8465327.394 44721258.8 26544668.06 31697771.33 16133157.05 33801607.87 19263209.11 37987586.54 22021487.69 47904.12315 472746161.5 46570.54307 489301253.1 45572.69051 447107400.5 47216.3169 480482466.4
Deanol 50938330.99 42225754 50492558.3 37324533 43296402.32 37195343.28 26814811.04 14121678.62 67083510.11 17036565.03 84082146.15 48731860.04 74450780.51 39309568.44 53735836.81 25593379.61 103981692.4 65770680.08 51673109.64 31217297.05 452423556.4 210511476.9 271984092.9 187181293.2 352829364.7 219074514.4 468225031.6 299563258.2 319469970 187959742 429879.1945 288388880.7 217804.4673 254326705.9 235308.9748 234971631.9 119853.2541 279840108
Bis(methylbenzylidene)sorbitol 294179337.7 278959319.2 333154697.7 255400532.7 290570271.6 268876771.6 244933169.5 165919405.5 298186677.1 151649928.5 465406445.5 301940941.1 441859683 282069149.4 382642268.2 270246430.5 357911439.9 261603491.2 355167411.9 255148071.4 229776134.8 135848141.8 258416405.8 190257564.6 268263205.4 158320660 143707211 130447077.2 224547342 152638912.5 203214707.4 302086337.2 143484101 283489026.8 145644061.8 272842222.7 175091978.1 297913791.1
Benzoxazolone 1230345.954 1437136.385 5512285.685 4355756.491 3631445.992 3514242.621 3643989.793 3694058.791 203330634.5 144307654.7 5541060.9 4802855.132 245694802.7 233055771.2 397868795.9 405249130 344844917.8 310080241.8 269771727.7 241411376.3 6487468.533 6556165.582 434029196.8 390779678.1 6095664.955 5307539.95 15239002.29 13857285.26 18146855.39 21587832.3 101281.7305 150504576.5 131698.0606 130136445.3 151915.8367 119526624.5 90254.91065 146057859.8
N-Stearoyltyrosine 303865524.9 250753279.3 342268978.3 289362198.4 277543909.1 294889904.3 295074858.8 263016835.7 260768111.2 167698639.8 223699379.6 189236734.4 430351213.8 332385420 408300584.4 358326600.8 363295004.8 301235783.6 329912376.8 270565414.1 107291766.1 82261770.66 191579336.7 158963935.8 170093231.3 120335820.6 122321320.4 107702432.7 152512417.1 113688525 22703.33648 213033429.3 27962.24482 235930765.1 52991.20927 211787448.7 32072.1675 220850864.6
Triethanolamine 22191945.98 20136734 53700065.67 43553193.25 87274370.68 79322935.58 59804488.73 38427670.55 402973740.5 139039083.7 36254813.89 20303707.82 52598318.81 32177118.41 97253270.62 56901656.41 33437905.43 20679646.61 79936431 53661850.49 44352348.66 26851753.03 40328876.78 26357254.26 89748629.65 46567252.88 24152956.62 16541593.26 23441502.51 12596062.02 65024.94215 113669880.9 60779.16566 88156781.22 146281.003 82237298.2 58077.81045 106823079
Ubiquinone 9 112880837.3 106754582.4 117631553.1 78677508.94 116363531.7 110425221.7 174106123.5 128328985.7 111559938.9 85214106.02 305903837.5 300368004.5 372191770.4 291542286.9 409245230.9 268520259 380425297.5 294463838 353834133.4 310454293 104703593.9 79837845.63 187004745.1 157778982.1 150052238 113265846.3 197198370.7 196141981.6 145198125.1 147998819.8 130507.3236 247154874.2 112311.5921 236164019.6 99117.75451 235713804.8 95433.71839 243299275
L-Threonic acid-1,4-lactone 247583937.9 238484553.6 272053887.7 207694023.1 115889486.2 97242035.39 108883057.1 73852070.96 126913013.3 52783211.92 402398329.7 71667144.91 262873582.6 157752302.7 403323032.6 228344501.8 104547328.8 64130726.64 284515029.4 181735972.9 134357575.3 75802620.09 227547572 154563597.7 164063719.6 86436356.31 148525942.8 92084407.06 198315806.3 114289575.3 268108.772 263480850.9 56924.65048 221720648.4 259865.2934 200902548.1 321988.6093 253301034.6
QS4476500 154951.2762 153881.1215 194230.4658 154087.5633 271690.1159 151477.9994 553579.0591 131524.6303 22115262.88 134556821.3 192454.6177 143421.21 228805519.9 216421248.8 49417832.37 375573090.6 323201055.4 287549100.6 250794077.7 223724829.8 355883.8749 6036896.677 401681773.2 363123533 161457.1195 1045045.658 14476178.65 12539475.65 17053005.47 20278409.41 72911.30812 140541136.6 31444.91567 121139827.9 100974.7649 111097581.2 65501.3844 136375762.9
Adenine 238938858.7 231083594.2 263902995.4 200534682.5 108602373.8 91128567.58 103299790.4 69614439.4 119015584.4 48747575.77 396766065.6 235802061 257010711.5 154104292.8 395075695.7 223145057.2 96667871.77 58408766.46 278522978 177472117.2 129277501 72582186.84 220631731.4 149417505.3 158917966.2 83058786.97 142223242.3 87971600.34 192464218.2 110276063.4 106852.8926 256343532.4 206486.5444 214616427.7 73640.36979 193478760.9 279104.6459 246260485.4
S-Allyl-L-cysteine 92284897.22 105581385 97409232.49 73524003.25 92420539.78 79491670.17 80613987.31 49648102.67 87882057.63 27922684.29 342503111.7 200728528.5 288986705.4 161280902.5 364268233.9 165636829.2 273539227.3 143552554.3 221575496.2 143073500.7 71400953.76 34811689.44 78555926.55 50715447.63 67139422.74 31195943.99 124383099 60160536.8 68118648.65 37139480.38 39413.45879 117909392.8 89542.92513 94047434.23 65631.15371 97734867.55 44097.18968 112426383.6
N8-Acetylspermidine 246757050.6 227668634 248321533.6 232957426.1 229320541.3 197204307.2 199972431.5 133358807.8 228994081 73398817.95 220579804.1 112289250.5 270833405.4 138877529 258988038.8 123612937.2 312570367.6 204958393.2 194199742 122924591.9 350545267 157435945 359863565.9 221629499.4 201025585.5 86371836.43 228855559.5 138095765.3 219853350.5 112106193.9 25299.29743 242806680.4 92170.34581 220660065.6 34404.49472 207020150.4 29119.58079 239017981.5
5-Methylcytidine 110325049.1 166231404.3 291591300.3 224208596.8 161404544.9 130964470.6 213274302.5 129414813 229375771.4 85597770.1 302098667.5 182926754.7 229254538.3 134034850.6 244705422.8 151531901.9 185040148.1 126429297.5 264874699.1 171124253 302577516.9 154169728.4 305761950.4 198639962.3 237562660.7 118210291.6 262715674.5 157856649.8 268176678.8 152772633.9 101271.384 320690396.8 94815.16056 242774819.1 92155.1493 248368490.4 99997.03927 301594848.6
1-Vinylimidazole 133867573.2 116949987.6 69490906.96 64146241.13 54626647.06 91197661.28 148171567.3 64495315.5 86491477.49 28839002.36 38659223.69 39891963.82 93960466.77 37078395.99 68607506.16 33361307.94 76249304.74 41427489.91 77955439.17 39745376.88 133310019.1 49763588.36 121898123.5 107837468.6 313813437.8 114957130.2 117635010.5 35722627.99 228839858.1 119417868 89423.53132 129567477.9 97982.83405 142229218.7 99364.64155 107944741 115751.5222 137219516.6
Histamine 127910011 112233394.8 65378053.72 61044843.76 51225911.77 87659826.87 144564505.4 62156258.83 82924578.17 28020645.94 35472027.66 38393450.88 90884904.13 35875625.38 66032284.72 32203000 73371004.05 39814129.05 75671371.01 38529200.4 127266007 47424216.27 115109042.9 104388549.7 301360976 110254652.5 113853058.1 33649736.36 221551456 115708155.1 42120.3941 127357454.7 40249.73853 137812736.6 41924.21356 104601610.7 75875.70848 134708829.3
Diethylamine 4424421.655 8240578.984 9899106.86 8563910.008 7071083.073 6056232.631 19046850.47 12871837.99 18203066.22 5937838.926 9863834.341 5101266.348 77534178.17 44807494.75 9336725.906 4983031.388 274592622.8 177716727.1 9866793.784 6450932.24 10595857.76 6984336.051 14663949.64 9162393.732 13307609.07 6437497.16 13534599.7 8105936.842 15060446.51 8587762.473 1454329.65 1274853.666 27844.26782 101845457.3 38259.32067 107254201 1452239.897 102931032.3
N-Acetylhistamine 70999246.96 54901815.72 49389382.24 36444623.09 80868241.68 73555795.26 131782573.5 82302469.97 106327871.2 32320402.5 38830367.19 21126177.47 46047309.5 25985226.97 41838568.92 21786702.98 53148428.61 31538929.6 46261229.51 28122964.27 187861599.7 94532566.88 106675125.6 63629113.98 123995880.6 61479663.74 271224022.9 159309339.3 159463523.2 87534944.26 41485.86718 113281811 96657.17723 105669410.3 33233.34195 97749433.96 77286.0308 111245507.9
Guanosine 166002491.8 164835466.3 160615489.8 132798950.5 181989544.7 160707728.4 156046085.3 113906636.2 257224688.6 88630576.46 134228826.4 85832175.92 167675303.9 107506396.5 179653272.4 110834598.4 124433509.9 81477584.96 160140780.4 106708326.5 202437792.5 112915455.4 206473796.3 134197951.8 194564274.3 116704675.7 170314272.2 112623753.1 154059577.2 117781233.7 115346.3741 185614397 117451.5749 185802292.6 113588.3705 178275073.2 128429.0665 186563367.3
2-(3-Phenylpropyl)tetrahydrofuran 171053625.8 154823968.5 116635501.5 90683975.81 249809643.3 239161794.2 93816107.94 84420374.85 107161168.6 59380590.15 34714980.3 25262480.39 20152381.02 17006978.18 27199010.84 16887306.94 33100219.81 27135250.71 44880203.36 34869291.01 245591093 159172472.4 143682672.6 110600028.9 178108135.4 117653334 98776069.54 70617103.17 104901248.1 77083489.67 1564600.795 119136141.5 1517247.138 124531214.2 1231663.573 116103672.7 1440813.346 121252038.2
Val-Leu 71231329.86 82711160.83 115319760.9 84392253.63 88929218.34 75611503.33 76266839.14 40195829.38 177283332.9 34901696.89 174482487.3 79081849.51 179730691.1 82146505.11 222781138.8 113967653.2 169997999.4 93463198.63 173645354.5 90028718.79 116231232.8 44064663.94 118182148.2 57591792.67 97015728.42 37572949.75 96237074.63 48543990.25 144528698.9 64724978.63 95022.83896 130636411.2 75252.26996 110249341.3 71230.56732 104032881.1 91725.79032 125048432.2
2908 172362578 133209834.1 142305932 119448743.4 150259360.5 133162211.2 150598565.6 105237412.1 216996352.9 87891447.18 111503490.9 80909057.99 130964758.4 73796399.98 122983712.5 83760675.06 130649235 88912576.66 126687572.7 92003027.38 133234983.4 75283022.85 125164609.4 90914912.63 172337400.3 68939669.39 131281225.2 89729930.08 156277947.5 91399087.24 488354.7582 1134363.569 33615.62654 144271506.6 585407.4501 131540274.4 546162.8474 141574785.4
(E,E)-2,4-Dodecadienal 151297930.4 133875910.9 109400690 89763503.45 227643694.1 206489899.6 74028597.9 73102291.65 97473485.47 41173337.99 42813644.19 29264232.61 21131447.46 16404329.87 34752258.53 19649680.08 36219537.66 28878873.47 55038137.23 29198363.09 212253385.1 134225456.1 132312905.7 104605308.9 155907217.2 88159786.96 84428189.34 57566756.53 94588777.52 63907190.95 294303.3288 112426788.4 278855.8299 98340775.59 240632.9334 104258844.2 262772.9101 108246663.3
Octadecanamine 130024305.9 78117097.37 80828622.9 86359393.21 87163795.44 73808472.71 115091602.7 50527238.98 62053784.26 6597011.396 161430518.5 31497546.48 108336075.2 25754954 185439549.7 29588667.22 108924200.8 38450509.79 163960661.5 55699747.87 92530073.76 25989830.14 107970767.1 40202179.35 84860286.52 35775576.28 72507849.04 28615659.03 58863874.4 33064002.76 7021878.273 4892977.195 9302559.908 135623834.6 8564528.279 91384965.52 20718478.66 136770015.5
L-Kynurenine 8034249.558 9486114.823 23600777.8 14028724.64 4976777.937 4722275.892 29764148.67 8963138.065 8298672.282 2251268.508 54346356.53 29510156.52 24034186.74 9522902.141 5634110.395 3088686.784 32132869.15 15409826.33 12970460.77 5882561.273 197895029.2 52616115.39 34359465.14 18430944.5 100058057.9 46052276.09 31177739.98 20930754.28 47157055.16 23381137.01 320388.9103 32772551.48 192903.1498 29659485.06 188659.8835 30691176.89 277559.2859 32120459.73
Leu-Val 79116498.27 63620223.1 139593738.1 106391742.2 88678392.65 16156222.86 81151285.63 52142733.2 66708112.05 19238162.72 108101872.6 55636335.2 63474725.65 30441342.6 85292889.51 42167327.95 82311338.04 49463808.69 68397251.94 47883432.25 210760574.4 96022260.05 120869119.7 67852282.71 143266565.9 64107327.37 146569349.5 79051609.38 131654837.4 68168531.68 28082.96972 142081161.5 21089.65718 124352834 20042.81358 112534526.8 20112.80804 137595058.4
1774244 22190766.7 49506757.55 64029756.56 48627410.09 64009593.7 52685847.19 49722279.38 29306241.62 114720899.2 19896777.02 91077007.3 39724615.43 44911542.54 25426768.56 37301868.39 20923352.98 79818492.85 35610352.8 40818406.49 20075874.67 74214739.65 48325424.49 77110237.34 45332436.24 84502046.29 40217470.28 198955385.4 109646184.7 81450307.61 40277344.27 58220.10695 656604.8109 79365.97812 85378760.69 59527.20454 82074354.66 39423.09454 84502194.71
Diethanolamine 60889141.61 57486490.96 52669582.99 39071351.38 77417680.42 55673513.84 59094507.98 34671941.46 74357248.32 21661891.42 25556565.03 12615877.6 14059883.18 7617317.66 39703751.68 18017754.2 28846519.88 15857803.23 25361118.09 15139985.76 68218747.33 28651930.61 30566769.07 16857789.58 131533739.7 57482880.77 64861650.57 41139429.46 68920462.86 33252779.69 324226.4637 188675124 128702.6448 129549391.2 141464.5547 120860890.6 146667.6839 173960540.7
LU3453000 82473449.01 80316121.11 87740836.65 68938717.28 21459420.92 77995444.67 136388248.7 106981738.4 171502747.8 91728545.57 95229017.21 62266573.35 86335893.43 87912510.85 128713404 83138500.63 195600865.9 92270315.93 114132211 107075528.5 56430876.22 34606318.66 19802965.4 75264320.5 86704162.65 53751956.23 80856811.55 61927294 126732889.9 78851044.79 20947.32008 247052.7496 25868.33346 102345594.4 31721.36025 127464815.4 139488.2416 98558777.77
5-Hydroxyindole-3-acetic acid 7468525.635 9019973.02 21509954.75 12388352.66 4652842.386 4374085.079 27353013.99 7370391.228 7684842.645 2550464.147 50640649.76 27161593.04 22427578.21 8603504.11 5315135.06 2726421.169 29392240.63 13808205.74 12048403.22 5349138.337 177289139.2 67083297.55 31348728.82 15925783.08 91578001.61 42396758.6 28240199.66 19314129.94 43893559.52 21170662.26 59754.60495 30105638.16 61205.09275 27766446.39 65130.6029 28740753.76 85530.56663 29604460.34
Bis(3,5,5-trimethylhexyl) phthalate 43402887.46 31179049.57 45801715.24 32211324.1 63759665.65 44174982.49 75270474.83 54384925.67 165132928.5 125341209.1 74573626.7 63895485.97 65480698.88 56009298.44 107522802.5 88585754.13 6586679.003 97880584.12 201257742.1 156708761.4 65664784.8 51938369.83 52910778.97 50877640.85 105028444 76493766.05 36562157.12 27402992.83 164784035.8 119592779.3 580896.2865 634902.237 772050.2968 19869915.31 889072.9053 28892311.29 1260834.372 20159031.93
6-Oxo-pipecolinic acid 41318618.69 64350013.24 57621883.35 39971363.39 56057933.93 42020656.52 46628125.08 25329368.76 91492746.21 73480086.7 152583794.5 75118781.27 141359042.8 68977800.61 181972948.5 69561750.81 141788297 67372967.32 115076006.4 60356566.77 71098477.13 86854256.83 64220423.9 32560831.3 47850481.06 80182398.65 52506928.98 30836401.48 69153300.13 31347688.23 119156.4061 89290622.92 114196.519 84379469.41 95854.86481 74548020.93 49693.46066 88485106.79
Methyl-L-histidinate 62758293.32 68387287.08 51582492.52 40008016.64 59155441.23 50041781.23 43771275.54 23457025.79 64470499.94 19413834.47 172613232.1 82315993.92 145522434.7 54517240.55 174736986.6 88959495.66 126646046.4 70051859.75 122914283.3 76541435.66 58105677.18 21264445.95 48125309.28 17289034.07 43087041.38 19721804.79 40291029.54 14550299.05 46560972.38 29813049.88 278540.3838 80064551.1 198627.3679 66622355.18 36552.29087 68146312.21 203635.6727 76713087.96
Pyridoxal 11061417.15 11812107.18 22641685.28 13462502.41 7413670.266 6726971.659 27674527.86 7576111.123 11012631.7 3554686.276 49764009.33 26783414.11 23904305.73 9362060.875 7581823.83 4065894.065 30243560.95 14357377.49 14208663.41 6576859.953 168042717.6 96111427.6 32787485.86 17323430.01 87057005.52 40354797.31 28637414.16 19338112.75 42990481.86 20962759.26 270164.5336 28672549.41 137924.3258 28452897.35 133519.0966 28697406.19 80796.40582 28598597.86
2-Hydroxy-N-(2-hydroxyethyl)propionamide 14387559.59 81428086.43 61207572.97 51141905.27 50814902.58 55774583.58 36681444.2 23439764.57 70539646.34 25449984.88 154677518.9 90679996.76 141087022.6 81045900.38 156276578.4 101689032.3 159642386.7 86416988.86 114968349.8 72543592.15 66993028.07 36143511.54 62314424.21 40956710.02 46244228.79 21208359.3 48468865.33 27850404.23 52248918.03 29501360.87 389800.9431 3027072.323 117504.3928 116295420.5 328739.6408 92254301.63 181259.1699 109015390.1
1-Methylimidazoleacetic acid 72788892.89 62176174.31 126735417.7 109449038.5 26295514.65 24564311.23 32196344.94 21422882.03 81679222.81 38290303.77 32335958.61 19711357.84 137160042.8 89098842.13 30048889.16 19492253.9 39050958.85 27891458.04 30100592.34 23626766.57 127915691.4 78699917.49 62411766.21 51317402.98 157776505 93017248.87 66350907.25 45690056.88 107761575.9 69540722.25 77255.03124 85192077.39 88715.56384 89146861.96 66218.60165 79192549.69 78846.80705 86924087.59
L-(-)-Threonine 62237171.21 62582026.1 54276671.06 38095147.45 46535006.93 36713925.44 32348188.27 19929836.3 72481842.77 21663612.88 151114333.3 72245231.23 132400952.6 67987889.86 138450317.2 69653794.54 112513633.8 65387750.96 98948490.52 57551620.25 48915747.01 5482984.446 43443553.17 26687358.28 35606828.78 19065942.78 34561770.07 18640835.76 48236954.92 26153288.74 37594.65847 125252684.8 39861.13719 73255045.03 37398.38726 67489992.17 41264.85654 113876725.5
Pipecolic acid 105160045 117938361.2 146425883.1 106086916.4 112080641.3 94198353.24 73318119.32 38459551.43 82444006.55 19938175.37 111726444.7 50525773.97 113128440.9 47891703.5 78176757.45 31499342.77 80628894.65 40528166.13 60364829.5 7095457.167 150762477.4 53208509.92 105241144.4 52193428.78 112971109.3 43020051.67 153641771.3 82443053.31 103961167.4 38720606.19 199406.4682 916051.5904 142450.387 115857707.2 122829.5679 100067911.7 105274.7113 111267333.6
Homo-L-arginine 70302149.31 49554093.95 39156186.99 28814875.23 45883667.72 41128189.42 34729679.91 24615577.37 56203670.26 14725397.24 119617924 59167599.26 139870730.7 72960844.77 145919433.1 90468805.5 123433171.7 78800380.53 106369699.3 67745022.48 58470842.23 32726901.99 51149225.88 27738038.98 39359982.16 17477951.34 45246826.96 28323110.68 48392305.43 26122714.26 32327.6002 86568520.19 32195.35055 63663590.13 30332.37189 66534731.83 28627.48165 79930578.91
lentiginosine 5377191.12 4316636.323 11987184.45 9698119.746 5788977.481 5199872.84 4760678.637 3375728.61 6511923.544 2441661.397 868283.0621 692371.182 1537045.644 1374425.375 1484582.196 1001290.78 2623780.746 1703230.636 5252247.981 3628664.952 96671504.48 47922346.75 75326111.61 46881217.37 107082615.1 54343463.42 139929140.7 84813609.38 114989295.4 67194084.36 139872.9691 44466492.68 265140.701 45349342.56 34491.60193 43977870.26 182105.4238 44805842.97
5-methyldeoxycytidine 86425619.84 79189475.59 120895903.9 89557576.27 79989897.52 64329631.7 101865673.2 67700676.27 112836252.6 43685971.14 133298250.7 79329468.7 78011706.78 46611506.12 129049226.2 69605338.23 75401074.33 50078236.8 113236956 61781329.41 64019127.43 34858860.99 105184015 65942535.62 96034329.06 51735130.67 65687228.77 39268202.84 115198416.1 65194066.94 80908.39191 144300772.7 79110.27416 93349876.21 73570.5682 92724404.05 79567.00103 131802234.7
Hippuric acid 92567917.41 90969815.13 61534587.01 51822187.03 118792618.3 103842897.7 28221169.81 19074945.57 11547370.93 4617268.927 11597330.99 7097746.159 141558255.2 85283406.78 23228146.51 14117315.27 73351525.25 48494240.41 27609901.84 19065941.79 15271235.93 7983324.011 15548507.28 10194500.21 9251852.198 4512572.087 21919091.73 13150448.91 13261050.06 7392044.111 77572.77583 44893518.5 71346.01933 37602829.73 75112.87316 33581801.49 71157.86202 42917688.18
5-Methylcytosine 102933474.8 96863710.63 143082222.2 112400308.6 99425673.82 79375172.17 98644824.78 65561433.53 107886585 38867231.84 147178006.5 90979582.68 84008147.03 51047816.54 128480641.7 68534630.57 76763277.15 49697302.01 95689721.41 58168037.71 80871481.19 44118495.14 113475859.8 73704407.14 99380591.14 53531934.2 76231888.93 47887149.55 105387185 64165382.9 45007.07695 429785.5308 36229.68617 112765491.6 33609.84625 95875518.13 36141.33637 107964094.2
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1Z)-1-octadecen-1-yloxy]propyl (6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoate 87676030.94 75315069.17 86972914.09 74037597.7 93870721.22 67694781 76895986.51 68485449.21 66581835.39 38133429.41 84939214.19 57988581.98 74544540.06 60439678.83 81596620.54 59676064.26 52825867.47 47699539.95 77232375.3 62468116.87 112546095.6 78429924.93 124272318.2 100622573.9 130229396.7 87808842.67 101492842.7 79304492.36 124451294.6 88057975.99 55697.92842 76828839.72 58378.63582 94092100.09 55161.20177 82443533.96 135843.8542 82586648.94
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 32447376.82 50903303.28 34235673.4 53591372.28 42993500.74 52494616.68 37417942.48 72276290.05 291252.8398 194105.8144 72277569.44 180119930.6 39111696.84 89288227.46 53606549.47 123785512.2 22319304.86 47357768.38 29286356.78 56419214 53261532.49 165311477.9 49857073.36 120131811.4 37923307.59 110998545.3 49617471.48 126711868.1 42059536.04 67417561.49 60379.89555 443651.6232 43877.93116 54329571.5 38049.18072 48618015.99 31077.26604 52536535.78
Phenylacetylglycine 38570714.54 70264229.13 134971637.3 99346163.51 138565951.4 116307577.5 60868564.44 38182154.5 84858602.65 25554492.76 83990533.3 49623911.32 61231477.43 34173450.08 56939123.65 31130293.81 55093360.41 35420967.55 77961055.17 48985461.27 55075006.27 24002668.19 51686296.85 31483906.02 95341067.31 49775550.26 108197959.9 66505448.59 84690993.82 45586421.43 359917.9112 110178196.6 333006.792 88943608.5 335182.017 79382651.24 322388.6098 105033162.6
N-acetyl-L-2-aminoadipic acid 122864133.5 105598387.5 95392219.02 64745372.83 99131786.86 80983704.82 89697732.62 47611913.56 111294469.6 43092644.37 81601000.47 41229381.91 87437902.99 51325488.31 77098072.05 47407709 92264133.19 65203803.33 101206575.7 57165227.92 64813477.49 35327278.03 62847955.59 45683622.24 43836774.02 25358574.12 67950159.77 34701014.58 76798505.29 39246701.04 47458.85581 87327432.78 47274.33103 74217580.66 52062.27992 85106958.3 69073.81509 83603620.83
L-(-)-methionine 28135642.58 25078427.15 75859286.65 63389954.62 39818595.59 31201800.32 57703178.98 36256645.18 56043561.05 20043247.18 40648144.06 26903869.33 45653770.77 26304286.85 73966137.67 36651594.83 65829105.65 38569389.37 50067321.43 30573371.76 91885158.63 45189954 131279293.1 81296618.1 63483843.49 37432582.38 119639883.3 74655638.32 119118318.6 61116527.85 282566.2136 84211760.96 270308.0848 77709953.02 250466.1521 77741476.71 238842.1707 82229082.99
N-Phenyl-beta-D-glucopyranosylamine 23021824.62 19035546.96 2995098.646 1371891.382 23874238.27 18921482.84 8345415.002 4444008.636 16243948.25 5207457.222 15427260.2 7843783.556 7525121.204 4483686.392 2759452.712 1652636.614 623365.1151 307909.1998 4156443.095 1737960.275 4930432.274 1888707.003 56820753.63 47606094.63 4229252.34 2040629.726 37151252.22 37253918.07 105185716.3 22904618.64 71907.79993 338266.2535 34650.65466 21863976.45 24055.13868 33966926.03 16219.15885 26370677.38
Hexylamine 40680730.56 37711967.31 44116833.73 32710097.01 36677149.02 26937087.46 65101540.39 37646541.9 122895262.4 41210156.12 36963761.2 20000736.18 49232846.86 26987821.39 27947957.83 14493835.79 81430884.38 47029052.03 67668017.24 39460703.59 38339118.25 18263715.83 67681259.22 40099998.44 50716920.9 23022633.53 53862542.3 31821170.68 58365176.87 29628579.49 222952.4729 105137943.5 21538.39336 94513117.34 371134.3734 90624324.93 442309.6844 106300064.3
3-(4-hydroxy-3-methoxyphenyl)propanoic acid 34198042.06 37843414.51 37963551.8 30533889.68 36589435.82 32519814.1 33293409.44 18424043.03 50603188.64 20021632.6 108602348.9 57420609.15 121507130 62613235.51 123866754.5 69685359.46 75095625.84 51171884.26 93150838.34 57541406.73 34990550.5 21531884.37 47194773.72 29885756.57 38222404.01 19805895.52 41172716.31 22282866.51 48057805.75 24336646.79 81838.46915 71550857.2 76946.61007 58852994.74 70479.16148 55423715.76 72165.38416 68306336.15
L-Tyrosine methyl ester 32580592.02 36189207.7 36521249.06 29389305.75 34972466.83 31010994.68 32223414.05 17734578.9 48311909.08 19210108.36 103615464.9 54696332.31 116654033.2 59820657.73 118274682.4 66513166.4 71866379.51 48755419.33 89461301.39 54917218.13 32868168.68 20779447.02 45148889.48 28796519.47 36196554.44 19051501.62 39897557.59 21496107.58 46371424.06 23403017.69 38178.19901 68398563.02 35546.40119 56099937.29 33333.63868 53248118.89 33423.42414 65229993.25
5-Butyloxazole 141821.7939 397039.6916 801126.1188 652013.0991 608046.1565 544561.9087 503570.7298 281123.4923 98546068.38 27205032.41 652571.9486 338620.8144 44007823.6 21056447.54 18938826.69 9065623.369 70064039.04 36872552.69 12335914.39 6910359.413 1247761.371 445240.2605 116936098.2 75526912.01 882663.6996 201305.9321 3580284.118 1803271.84 2740386.311 1121955.336 82501.82413 29049885.49 49319.4382 26156564.04 57546.86708 24538330.21 52364.5337 28447689.81
Prolylleucine 45152711.65 30185162.85 83050748.39 60126928.22 51646917.22 46398606.59 48781246.55 29992883.82 69411586.29 23646639.2 43172190.86 26699731.52 35295219.3 20974028.89 44358001.43 22131851.02 39330882.82 25586809.19 39645091.05 22102839.34 78453921.34 39592858.82 69745203.81 42168126.23 55098937.17 27077291.29 113161940.4 65632247.11 75198631 43323068.72 41577.08863 68393226.3 23856.29263 56805162.45 20549.84243 58719960.35 19788.9837 64425509.47
(R)-Salsolinol 10734507.61 12970766.14 15525726.19 13723416.48 14708165.41 13191093.28 12240726.07 11165785.12 27282980.18 15265615.78 39822823.24 34531178.3 42558785.52 42619833 33814716.02 31894011.44 33665006.83 30339355.86 34947490.59 28716810.17 8650688.452 6886512.984 16003544.86 15772510.21 10833078.16 10118293.05 8534758.982 8360991.338 15491651.56 14980913.42 19534.15979 105385209.5 25831.48755 82012885.84 33793.23624 71323406.39 22862.59167 99450986.02
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine 387951.949 547419.9211 1571831.296 1209611.755 416116.392 661428.0721 4844595.833 2976998.291 803468.1113 443885.8821 1877441.704 1314225.473 52183651.55 29105222.93 1666125.71 912523.3904 106173641.1 70751718.29 903048.572 747538.6568 595124.4286 695479.2519 1022475.998 895931.2333 1087798.798 832209.3037 565256.8361 752623.5095 1100551.335 865537.8743 154831.4862 12816648.68 181054.126 13829589.19 193630.7082 13289408.06 205707.0819 13162408.25
Ketamine 121109.5927 122084558.6 672781.2265 405966.8074 56291201.08 39908406.51 8072512.316 2563187.328 426103.0628 49779.01757 9819556.602 3245940.97 11688695.06 3221509.534 15251343.13 3118587.749 714038.4777 177536.191 31666749.76 12355593.63 823202.5938 135050.9452 1160489.542 265910.3816 786880.7783 52881.98712 214419.552 80604.80284 108225.8046 38426.43327 58276.38484 309749.3308 71977.54773 42869661.06 80012.55268 37574901.12 90458.42163 41646578.76
2-Quinolinecarboxylic acid 17487430.02 18158451.79 25878767.29 23658327.19 17219163.66 15869839.37 14512249.2 27994268.89 31525395.59 101276542 27001451.42 49736827.02 21651731.55 46818758.08 22861239.49 52138537.02 31063104.74 44082489.75 27825962.62 37516081.85 14444859.12 28740195.39 22460679.92 30431158.74 19773593.42 36443772.83 13383254.62 35563646.95 28009535.29 36499709.39 33623.57489 275589.2315 47456.1094 34812406.84 31890.21609 34828508.44 27719.59716 34816557.72
Allantoin 23683422.39 54068282.73 88367975.52 84008704.71 100411213 92382729.36 71278130.37 64873824.74 90253665.21 45138057.49 60568416.04 47651268.95 49475572.85 36924071.4 44350132.68 29521013.1 95014504.38 63353364.31 42014349.66 33865961.54 105128854.9 77349601.35 86226786.64 71799624.2 91656213.66 56016442.36 101600612.9 79760292.21 91144984.09 62631195.06 155292.8492 93702780.57 150084.9459 80716198.4 145873.8942 89916665.09 163053.9472 89804342.44
epsilon-Caprolactone 20811746.22 24476452.2 26521341.58 18797629.23 22510198.57 20860908.19 18061870.65 14306403.93 21677559.17 11214321.14 22004869.77 16762508.67 21625132.85 14403996.89 22716979.04 13945679.2 19876230.98 13648039.2 18366564.23 14606823.43 23360114.5 14816729.21 20604652.9 14829821.37 19789828.18 14338288.16 98620199.47 64025940.59 19581259.86 14032182.01 25889082.34 27819692.12 10840055.73 39327293.39 9994893.575 39830048.92 18334623.43 31928939.84
Stachydrine 39154606.45 32363169.91 20261746.68 12635302.88 20975877.67 19577079.35 21358256.64 12103054.21 27583771.54 7474055.536 58502777.83 29335453.06 67103106.42 33614899.06 99816780.88 47376976.77 71023565.95 39210092.4 52052707.64 34934664.25 27836448.27 10202111.12 18865072.78 11470437.79 17726379.08 7075952.129 19505543.6 8965931.127 21253421.15 9997171.166 55225.90792 35071451.67 106491.1722 32237007.48 58535.43724 24574685.55 54039.85071 35066682.34
4alpha-hydroxymethyl-4beta-methylzymosterol 70998313.35 57966847.17 97857865.04 78800792.74 54725552.41 34535276.63 58132016.72 38722720.16 59686068.34 32244255.2 68475391.39 41231353.67 73193498.32 43305778.76 77127548.06 44873998.49 53394702.63 23205945.4 48508916.75 41021669.93 24458037.67 25533152.4 62079336.04 50255322.35 52151626.4 37553442.05 34972390.07 31835731.17 40368629.48 33103927.27 92540.92594 88234.11019 67835.41337 76350514.44 55779.91909 64714957.01 46862.12347 72740547.09
Urocanic acid 12952084.33 15804402.72 10870443.36 8994320.076 28064717.36 23413520.33 6427289.224 4314471.201 13365795.09 7261090.797 111320446.2 83090856.47 12918153.9 10736451.4 14123532.13 11149647.73 31101038.34 24042320.11 11700654.15 9253805.711 17732719.42 12417238.71 10997445.1 9574060.967 17827762.72 11846062.17 14333051.86 10337351.84 13853213.01 10618035.46 39307.63231 232410.6788 43489.7157 20490030.32 38873.60266 17747439.89 36384.08401 19807691.58
D-Sphingosine 53988796.83 51843649.94 55198566.68 47260662.3 103662246.4 88743794.83 55149331.8 35665883.98 49008240.9 17904052.83 76608965.59 47114594.33 77079206.39 48587795.36 81188185.69 47059384.45 54071951.7 32792243.58 48288001.63 32548717.33 69013739.36 37052900.22 57217725.37 39078896.04 50484758.45 27929523.52 44722687.2 27808734.59 41593541.19 24674742.45 158534.9393 423366.6217 213730.1625 42476410.48 89825.59916 38253644.12 120012.6257 41541618.83
N6-Me-Adenosine 53075511.62 48431825.78 80048581.12 57135056.16 73505355.23 62137464.79 58357802.48 38185321.31 79894209.88 30586761.06 59761147.44 32011665.76 54887975.05 32345915.28 50170662.51 22087247.81 84497723.85 49679197.06 33896664.24 22710866.03 79372960.17 40263766.02 68843250.35 41868425.22 51019373.35 23871521.34 94138543.9 63429068.29 70669729.14 36017862.58 34148.37009 95305965.96 30159.72464 66041632.64 29210.08483 63569095.2 30226.11936 87839738.48
ALA-PRO 33350895.87 36824566.1 38982970.74 28949399.38 36714774.89 31541807.32 28714970.2 18135901.89 39681205.86 13694499.98 60550743.47 33781356.77 65926717.61 37383680.17 95754006.99 47239145.72 51150303.89 29755705.52 62751861.44 36466167.88 38363927.39 19545924.35 46094282.82 27520202.87 33132048.41 15720320.07 32400543.36 19656448.77 36913402.81 18042796.82 171863.158 50812763.28 51439.27596 40607965.89 37236.75678 35012962.07 128816.0102 48178506.69
Crotanecine 41327118.59 35749302.97 30011841.61 23403164.14 27335420.13 26214434.97 26338497.4 17266963.87 42723748.64 12661942.47 70406480.75 46524340.04 83314960.7 47441688.16 94908119.55 48071810.98 58553934.39 38760209.25 65735701.85 42031068.18 33851367.6 18621886.15 34933447.97 21006241.47 31074910.15 14344302.02 25177261.55 14843375.55 28887418.27 15665426.5 65669.48537 49400248.87 59889.84383 43170578.52 54872.17912 45570318.1 100312.741 47409735.18
Gly-Leu 39649626.72 34890217.19 29326232.45 22874121.84 26662906.99 25659404.45 26261504.07 17279405.04 42886385.25 12678282.29 69189309.57 45619274.12 82596253 47052732.69 94528014.96 47901791.88 58750462.01 38919297.86 66222307.59 42367666.2 32983470.4 18338024.86 34578337.82 20582757.62 30904013.67 14257832.17 24881464.28 14744823.63 28633354.26 15699434.61 53556.21521 42739401.41 25830.39295 35886670.99 77776.49332 37690903.77 24839.65242 40668742.04
ISOXYL 16312933.39 20039628.19 32383591.06 29985226.7 24228946.32 24230910.8 28544023.3 1286335.071 173089.9692 59620.4129 51376770.58 871338.9841 36013717.83 72996.98147 32792425.51 116760.6494 33109569.25 1813860.708 18744362.85 2392491.477 83858806.37 93357.63672 83632443.73 6609933.341 63284436.47 89292.19442 96912758.86 15890480.95 75506389.68 2111717.103 72600.74984 339280.8775 77873.15604 42525566.09 84293.27116 36403265.82 87262.59703 40921807.52
1,1,6-Trimethyl-1,2-dihydronaphthalene 62746665.07 56973321.84 44091463.04 29301945.25 91984208.37 87800229.95 34465333.32 32383866.37 39940835.86 22994865.43 12025033.34 8931588.899 7425011.004 5753914.95 10040775.74 5889796.681 12099437.8 8814402.348 14211399.29 12260426.34 92802573.34 60092905.75 53530906.7 41663737.3 67873857.81 44411317.24 36926237.37 26367458.63 41549608.72 30172128.91 1375403.768 42571846.98 1149840.384 46953908.6 853974.9329 44396415.58 1368158.246 43774050.53
NP-022512 101113561.6 54832670.3 87731222.73 44668357.93 93261319.82 76288697.06 47528329.7 21448603.28 79502511.11 16751160.21 72912518.62 37699087.93 51644232.83 25183076.67 45662011.7 18834645.04 33007313.44 11914227.66 35336744.59 19735819.38 36656901.87 21756519.11 30274533.64 24685450.06 55660798.7 22880603.83 26231768 17069963.49 41725617.56 9500557.444 49182.43194 60110153.78 61857.90793 79508863.95 31761.02664 49983694.71 49509.91577 67411297.21
4-Pyridineacetic acid 11543248.47 9752029.402 3304488.255 2814797.582 12817117.4 12564276.12 15974735.74 9366298.238 21561694.04 7542156.817 87154251.77 50334409.17 82392686.74 50474742.23 20136207.49 11251944.97 21765919.67 13699025.2 17163592.72 11986808.16 8411925.826 4913065.846 8285464.097 5735138.997 11531122.69 5670841.407 12945708.02 7023869.539 8335813.704 5315200.716 596369.1135 37402387.28 170327.0995 23037301.29 125445.9729 23783885.94 491314.5197 35149998.34
2-Amino-N,N-diethylacetamide 799532.509 727410.7793 118442527.2 91974218.86 317476.8254 231052.8949 196348.5683 109996.7132 334806.0962 138915.6223 2111045.175 1172906.012 2011085.21 1418666.103 2583641.511 1594320.781 6183470.987 3240693.803 2220375.83 1442112.638 331462.7118 278504.1963 877290.6335 629605.3826 504606.3213 224368.6923 267006.7034 234349.7014 153559.0731 92386.23963 41253.49465 202356.2582 82849.16038 10905271.79 97143.42491 8790462.982 43820.91203 10303828.55
acetyltaurine 43338700.24 45032971.35 68412858.68 57280727.62 68516505.1 61303153.49 70402376.37 44332150.69 64946514.62 27548410.4 67247128.33 35977719.42 47228786.22 30843248 63902090.13 38494296.53 50001397.95 34456522.83 62927609.76 41360288.29 55363926.35 30907361.81 72985226 50786144.52 59505226.23 33403840.57 55904402.59 38419197.66 84259897 47685087.33 145370.5175 51284808.29 137240.0689 52293353.07 130832.5154 53044472.51 131267.6257 51513098.98
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 25132915.44 24248126.8 20629076.91 14671155.42 18394956.89 15109118.94 16279042.93 10212160.57 19456079.42 5297615.65 87880784.83 47735133.77 67913498.21 23957914.62 76903681.82 36703873.41 59728860.17 34372739.42 51539134.76 29232376.23 15584316.01 7073975.553 16876071.06 10209968.35 12532832.39 5840181.895 21550208.81 12044279.11 16679156.48 7449953.557 167247.5444 30320288.16 171048.6653 24757108.25 166613.0353 23009927.55 173087.881 29130333.83
valganciclovir 33173152.6 52736031.53 55271024.32 61879491.62 37045353.81 54224419.62 63576578.73 46012206.72 38766270.04 19466551.21 49311133.19 46643635.65 49226906.1 29670089.8 77714502.69 38498982.98 53722920.44 44671326.69 27915291.55 35887001.66 64014558.64 32956827.66 58982365.56 49662622.94 35623688.79 30800152.13 69396091.33 42516307.96 46593424.21 45867374.98 50304.94504 585324.0373 39398.58855 69069823.79 31862.3294 59298214.43 27661.96313 66217961.6
Triisopropanolamine 78026976.03 94423932.57 52051753.61 37058727.21 89739951.36 76936541.33 30764738.12 19096122.17 33680605.66 10666925.18 30045516.12 19481336.6 42902071.02 24030392.06 27592752.71 13930776.15 44934285.36 27236036.15 21629503.25 13432811.48 16214364.74 7833559.217 17381567.02 11836610.27 17712049.94 8513166.471 19920675.79 10119614.73 16540013.76 8043483.34 31142.49922 32901976.27 47414.34127 29661967.59 52841.69141 28398535.59 50944.49875 31959828.12
Methylbutylnitrosamine 36511865.85 40691618.84 102550302.2 79691372.21 52368737.63 43359212.98 52160123.95 33162706.4 80677521.34 27933773.31 25411309.55 15066246.1 23977138.91 14431912.43 44461346.21 22114557.24 53020072.15 32432531.41 25878957.78 14792810.91 57140731.29 28236726.17 55344045.71 29859789.87 45860975.75 23571042.81 42103022.53 24648085 56672249.5 30587001.79 36401.65119 444947.119 61585.339 33037344.16 51390.91553 29762087.13 25593.77148 32182968.73
Methylimidazoleacetic acid 42024456.09 32496802.63 37548247.2 26233631.42 24251244.19 18299700.66 26216321.98 14242441.58 22153081.83 5866253.425 51091531.73 24533976.93 28572557.72 13342851.15 21808334.51 10483611.08 14546280.24 7947588.403 12305132.29 7236753.743 110002818 43129091.11 52475965.99 28848311.23 57965997.7 24985826.58 56220384.48 30346428.41 48449692.26 24429080.41 137004.7057 1319071.995 26316.99203 37179507.43 63371.92594 28329036.93 49695.17878 34455701.79
4-Pyridoxic acid 41296435.02 62793406.92 75243793.28 68098340.76 52923235.58 52929688.27 75592261.56 50107005.07 72829843.79 25174494.28 86628993.85 62458674.44 62297809.32 39002526.83 73428136.69 40333456.32 49638394.43 37287213.48 76096015.84 39827339.6 75455204.11 35551355.46 64021281.9 38308947.42 55078571.63 14745653.82 24822144.62 29746869.13 61260158.79 35902649.45 32966.20005 69311241.91 27111.25755 59256074.32 24329.42204 65061639.99 24125.9809 65869605.23
MO4650000 18437839.41 17868192.95 42382987.18 32130669.18 19798427.21 16509906.79 9450872.593 6252054.498 10188516.48 4610366.503 4880274.572 4058207.465 4691867.036 3203943.603 3770529.602 2548433.498 6825422.362 4627599.155 4161777.896 3111423.071 4268045.602 2807736.754 23742256.7 16348541.9 5555522.169 3343420.091 12176431.35 8324374.191 11220566.7 7327415.439 556683.3345 68946132.12 385326.3558 68828849.7 404879.9193 64647633.43 450706.2901 69086317.75
NP-004036 35040995.15 31603936.61 30067336.06 16559371.61 79052920.57 81475257.25 28663655.68 21036527.95 23677502.34 14910075.14 3602885.543 8192742.527 4556683.357 543147.8702 10847679.61 949846.1128 14489804.15 9685521.863 4509665.681 14089602.15 46875224.33 41136768.95 44643980.01 36189469.03 41857830.31 40190681.18 28102139.67 17953049.95 29861045.08 21483094.02 31357104.1 36492906.46 31110450.1 24269916.47 28569745.25 20368678.82 36625005.04 34573890.7
Caprolactam 65093220.68 74615078.82 79427882.72 59799076.8 68961288.82 65506901.25 53384480.76 37252924.51 61451677.97 27949261.99 53946434.75 50260267.36 70137891.22 44847948.03 79805405.59 47453298.33 60635562.55 40679249.72 46598654.32 40277891.86 59032341.65 36314245.76 82320748.57 60255586.23 54725828.65 32323169.88 53596814.93 33533259.04 54085888.01 30646369.42 16155561.17 55070230.28 15489992.48 53665226.77 14645666.89 51187340.86 25409607.64 54584632.29
Tris(hydroxymethyl)aminomethane 5769944.956 5717751.961 7124182.007 6332454.388 3770470.967 4343182.078 2101300.467 2597712.705 11636331.57 4264454.807 2223635.064 1821669.129 3311980.614 3969052.542 4198378.772 3477278.69 5057590.295 3797937.91 1435521.914 1681723.434 16822242.99 9399728.469 9002397.738 7216512.672 5231497.171 3312315.921 4768124.187 3382393.268 81411924.55 47575577.29 3454221.278 20367632.05 55451.1327 14475399.87 78147.24593 14657090.45 61842.11232 19252615.43
7-(tert-butyl)-4-imino-1,2,3,4,5,6-hexahydropyrido[3,4-d]pyridazine-1,5-dione 357736.0456 1243383.108 1354886.493 1160866.05 1632163.243 1799705.581 1588901.502 1175746.486 2035652.282 1023098.741 4777436.71 3311015.641 3123812.522 2119985.346 1301618.968 935285.5985 2723357.266 1948423.181 1782578.52 1412406.35 6199721.93 3667814.808 8802118.723 5940348.468 12203444.84 7444453.723 25673754.25 21310725.3 76382684.13 48868924.42 39199.60818 18843545.49 39078.1333 12733846.99 38876.0017 11513892.63 40986.16651 17623888.66
PEG n10 51829044.04 57728809.32 11039988.92 10489388.05 43309218.06 41421163.34 8329385.034 6746525.533 17353587.64 8839894.46 18673678.66 14940489.46 15357866.17 12193869.52 16479863.09 12085026.43 17009657.9 14676503.32 10598530.4 8338998.614 25815245.17 19882226.36 62179198.99 49501223.17 26241012.15 18453028.35 75776636.8 62410661.59 32582190.59 23210639.47 226464.1999 33589548.21 133649.8219 27661505.53 139972.2877 27304399.81 13837.1406 31794067.27
g-Butyrobetaine 4482789.284 1195566.291 1415733.485 993250.3102 967679.2473 1408668.813 6508683.717 4215350.711 597044.3849 1772715.057 11461417.11 9160786.283 18264624.6 11170303.33 14182818.24 8313056.684 8507192.963 5630522.573 16105315.8 12030279.89 84780875.57 53814481.68 39885756.01 31677597.12 68954905.21 42704676.85 62083329.27 45651840.45 59138895.02 39213700.9 2336626.039 2788598.24 38461.37999 26206070.44 1527233.004 24359372.66 33850.00699 25752709.42
THTA 740416.4698 10358928.84 9480857.88 10500843.99 6676656.542 6044809.465 5182470.086 4588760.7 883741.8163 6831037.228 21955249.14 16186153.74 1013276.566 18373949.12 19179879.81 16127356.8 773517.4787 25532803.24 17840354.92 15685767.33 4318644.031 359356.1907 8634729.522 7523685.218 3709317.958 356449.1374 4791918.813 616260.2475 7608187.177 462250.9887 1164267.365 70419231.12 56590.74648 52959944.34 105362.6301 45191338.3 106328.6082 65764917.56
homomethionine 7424722.735 9824344.733 9085285.759 9947243.605 6335928.828 5687002.626 4888776.171 4337820.561 14519405.52 6508877.24 21674543 15259190.2 21207746.77 17448586.52 18817325.08 15354629.85 30159169.54 24156008.72 17525866.07 14875198.06 3979412.159 2808218.746 8294714.935 7111224.631 3430113.901 2772642.121 4431219.06 4066439.562 7306254.544 5311784.362 35942.97976 66621787.35 93701.77064 50353155.58 90578.73172 44843568.26 142046.8835 62179884.93
senkyunolide B 2479282.561 1891422.606 2467103.853 2041234.304 2413957.752 1797137.731 1974985.171 1189000.216 2377414.401 1371019.708 2235403.191 1487384.865 2608288.343 1978626.75 2328536.852 1481397.48 2434152.491 2154066.203 2102110.267 1594837.585 2626253.768 2054358.942 9933978.67 8353438.491 2224291.326 1772086.929 71062333.62 51043893.2 2505466.841 1724880.932 60046.45023 15663925.99 645369.8097 14432213.49 54915.42732 13508986.15 55934.61966 15392190.58
Pivagabine 54300818.32 50345420.32 37605844.99 32524229.41 76926913.65 77073645.67 18077156 275248.3762 23871387.14 523355.8246 13445273.61 384281.2863 11349215.41 282682.0064 8882342.879 226720.3788 31308373.95 459448.3808 6189921.261 746938.7836 90917888.58 1278953.878 58807574.17 517605.6387 53162012.4 403005.4924 39945330.62 434855.8795 24639148.24 260295.6297 5002462.371 3620901.916 730765.7508 39607171.12 2749068.158 32900979.72 2730634.275 37621064.01
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 35812404.32 25637885.3 62898154.85 53003386.88 56810333.74 48750906.82 67397750.43 44616910.92 33611063.42 12389543.23 33142002.69 18434825.36 17111058.98 10250983.96 52912095.42 29208872.11 29282835.92 18614733.25 43263116.28 27201801.33 40713344.48 22971498.41 52420732.58 36001466.84 42104939.56 23251193.1 53427420.82 35821066.91 46248534.23 29351707.42 38696.62443 52751848.42 35911.48605 45290829.66 32459.82598 40522321.63 32535.73134 50721457.87
L-Histidine 55542890.41 32352541.12 54624734.41 25930708.4 45234080.88 28221072.81 47884953.85 21017340.03 74237850.87 16228971.13 24487074.46 11788126.06 29486840.62 7758503.096 25227486.44 12162859.79 30480091.82 18379054.88 39885985.88 14847805.63 47989693.03 12170746.79 35327785.47 12588125.09 34439128.96 10016970.34 22994148.11 15879638.87 44380345.19 19444217.09 59986.408 569933.6626 131337.1855 14421673.52 69338.60315 13442682.68 89208.64257 14312102.56
Cyclopamine 10965245.72 1407699.63 225638.5417 138825.0908 2910072.096 10171084.69 120951.1662 109117.0049 149559.0295 115802.7648 459187.9319 5809316.675 1412383.711 25003240.24 4447927.48 80330513.25 161078.9363 2379293.749 121726.2173 129235.0496 319212.0923 631987.7685 194821.5175 108226.8649 164586.7011 197484.5151 261209.2057 209321.231 136469.7359 443445.764 246763.752 999822.3762 177746.7835 370758.6846 160176.5087 417384.8885 137150.7672 386379.8674
MFCD00025555 29953510.14 24368379.16 18373371.24 14513956.3 21855520.83 19232333.4 17895816.57 11755128.22 23229971.46 13976012.19 54023090.14 40590196.93 64137845.36 43253329.25 72638057.5 51894261.04 52182590.82 37705085.57 50601968.91 40878483.17 26903148.7 20358110.19 22074965.98 19071498.01 17862196.85 13652866.3 19051648.68 14400730.46 20959225.86 15555738.66 36295.11768 463808.822 32801.86617 25139096.51 29334.44506 35183508.74 30485.64589 27572113.01
4-Indolecarbaldehyde 8921680.386 11190743.19 12114228.81 9218419.926 11031353.39 9497928.46 10311457.42 6073153.008 13237665.19 3734452.332 11189373.2 4909530.081 11317279.52 5717896.298 10452724.42 4712114.644 11191140.76 6276565.075 9056092.236 6218713.468 56428115.13 26506408.49 64521745.46 39863598.42 54190845.07 24337403.62 47657454.91 30022201.5 66122901.22 33984265.04 81385.29929 30838455.05 76902.04924 26525866.54 61473.93469 25312088.86 73652.67259 29746786.38
PEG n11 47172952.12 52339217.48 10280273.91 9181955.128 40334628.24 38907862.74 6811104.171 4877965.1 14270043.08 6347336.168 15472292.71 12004893.47 13481848.32 9458920.724 13847737.84 8985068.569 14791032.74 10786884.94 8108885.672 6845222.298 22096555.76 14084948.43 50058758.29 37869184.33 21541284.06 13439305.13 68058057.53 47072958.52 27397183.82 18141999.01 122557.8905 25368539.2 93580.67106 23986697.6 76708.46276 21632890.51 79895.94942 25052922.21
Elaeokanine C 25285160.49 28473641.19 13754675.58 11438414.03 77616826.79 84469638.72 26581815.44 13163979.54 14279348.34 5148511.491 2063613.237 64386.42459 1701136.903 180652.2299 3994664.044 218746.9503 5453215.416 5048640.487 2481551.916 3715783.846 30776141.55 23008364.97 34289824.43 28028526.99 25290051.38 24599112.82 12784707.97 11309159.3 14679431.48 16626536.48 110670.611 15384398.9 96305.47221 14860324.92 93437.46823 11482696.06 86926.61204 14997329.89
(2S)-2-Amino-8-hydroxyoctanoic acid 1608341.763 1195195.153 3824239.991 3163309.578 2753414.065 2353114.067 1612662.524 1093795.737 719974.5627 268872.0012 6362812.944 395208.9128 8708050.61 4166630.377 4117895.563 2394104.269 359260.9229 229836.3583 1125463.125 648725.718 72680973.47 34648029.13 54681723.87 32694346.64 42859093.88 19790499.13 27544014.07 14418735.77 35286609.69 17724168.07 64766.33109 20025985.21 46959.37331 16725719.3 35857.93065 16508732.96 29381.93084 19034976.77
DL-Glutamine 43536524.07 36058142.75 55082708.67 36899133.54 37427769.73 33134424.04 13390620.55 21440284.7 37883117.45 13727137.57 28780830.28 17581729.35 26960872.66 15094411.27 29045446.01 15756459.66 30030290.16 18968012.47 22596704.85 14235731.1 71750507.88 37730581.36 42593086.69 25957684.02 56906737.64 26436363.4 31649484.95 19321955.19 42963891.4 24324106.72 351853.4546 50640506.48 90965.74176 42650304.14 131699.5512 39959594.77 100781.5485 48417571.48
Glycocyamine 42786477.94 31912522.18 42546544.2 33925365.3 31067987.51 28434945.83 37635367.13 27385855.34 51962518.79 19903824.09 28725100.6 17354129.45 25940022.27 15316470.16 34157008.76 17392116.98 43810915.61 27696255.42 40172038.8 26416623.74 68976986.85 34358652.27 36456227.43 23420444.51 61501913.47 23019268.55 31507678.7 18586072.87 46671996.7 26585377.97 72154.87271 53689141.19 48636.23078 44057813.15 44628.16614 40819022.83 109155.4521 51684098.61
N,N-Dimethylglycine 79196808.63 70845526.2 89397906.04 66125553.92 49632283.14 43367910.26 24923606.05 13693248.25 46862083.21 14943526.42 47181022.26 23474954.06 36631795.02 18957914.39 30837305.62 14449218.62 64796512.35 35254862.23 17826301.03 10795225.28 60839571.71 25538834.7 33609859.25 19057263.92 29891465.32 14478813.99 35873087.35 20716432.44 25055830.14 11203819.14 45946.70721 837660.659 207258.2232 46126700.29 167204.3885 38561108.05 138179.4096 43802301.6
2-Isobutyl-3-methylpyrazine 17318355.01 16153124.2 25123915.2 19679139.48 19301877.9 16444519.41 25217974.82 15831218.43 19799730.74 5907997.711 18058861.17 10595193.69 30919373.65 18320897.53 28974010.75 15562511.84 23416010.64 14460302.05 17113377.13 12021707.33 70288998.35 36982994.31 49605909.67 33409263.52 48579058.56 27995787.88 20642599.98 13752405.48 44795973.47 26592704.21 40131.40845 32999884.93 34299.25432 33562152.08 40473.13368 30256521.43 219413.3711 33355494.36
Hexylbenzene 44283538.26 44096504.29 33895749.69 27184007.18 68563018.91 64135487.01 19951783.49 23671178.17 27605256.32 14698322.62 11166341.6 8564169.644 6715850.435 4768662.004 10663245.79 7001493.058 11893860.56 8333468.389 13212078.39 6762315.088 62711804.01 40966800.3 37156521.75 30781314.2 49094670.18 32753367.85 24704033.89 17203217.96 28204426.87 20669512.7 74686.35171 33410873.9 71508.24882 32466919.87 69295.4259 30241762.73 73624.24857 33329964.6
Dipropyleneglycol dibenzoate 1878437.659 1860680.164 2714520.119 1671056.713 3367210.665 2458680.721 3790694.577 2171573.258 3700635.921 2119240.023 2691882.869 1575935.314 3312011.111 2015057.294 4718805.911 2269770.849 8347811.417 6202623.285 1988538.616 1301887.513 4439931.413 3137839.016 67070105 45936443.24 5741065.216 3730086.376 12626823.58 9965373.533 3519384.02 2219163.667 224935.3398 761051.8077 106095.9788 10849347.92 126395.9444 9509681.449 142978.1437 10546750.94
7-Methylguanine 39396496.14 26895212.08 38617364.34 32079817.41 49592900.32 42497388.23 36687373.71 22873037.88 50510161 21751640.02 33839717.7 20682124.66 31576398.36 18991881.34 27795525.93 16573040.03 46863100.94 33086438.23 24536417.47 16535188.93 45636462.36 24920312.62 39658055.84 27501045.49 30069588.22 16883016.32 64321260.26 43003030.27 47177446.9 26721096.42 26087.0481 45761810.57 24523.88207 44215078.97 23165.44881 40512606.52 23523.05981 45637306.05
L(-)-Pipecolinic acid 33770847.88 39011342.15 40963658.37 40689533.13 26202327.98 25473464.71 18820849.35 13911049.58 18315372.5 8586393.528 40182727.92 25917426 29347163.13 25667176.56 21559407.73 14837386.39 16958432.52 16676486.29 20830166.6 18679429.08 46565672.23 30501557.93 42339871.88 30615766.95 63887315.4 45431480.09 64312630.17 44680116.2 42773192.32 20429655.3 121038.3875 46037399.95 178576.437 39437481.15 29849.51248 34415360.31 133432.3019 44725001.42
1872050 18123373.21 20502103.3 7290799.546 29955917.76 43671304.76 9596214.136 5194899.859 33794857.7 7685966.464 20692077.76 2393484.505 3757915.306 1529500.198 4342057.641 2570324.38 11185801.21 4701755.009 14684592.3 3287929.051 5479956.314 22123012.05 69225929.5 31551980.51 66940292.65 21688406.12 67515370.41 11924310 29765876.42 14446203.45 37502603.3 334018.6726 1090320.894 275490.997 12181057.85 272934.5958 9633125.197 272235.3781 11503345.02
g-Guanidinobutyrate 9086959.92 6905659.466 12387497.53 9938283.765 8762810.668 8013816.428 10983751.65 7361961.37 11567158.74 5170314.256 9277445.769 5394289.789 14951592.05 10091183.9 7118968.638 4403972.869 6882131.804 4542054.162 6646473.1 4722686.642 70918892.57 39085964.59 21702559.16 15861234.48 25393798.15 12958456.93 14988946.71 11317405.75 19281872.53 12399801.05 240340.651 18065554.94 30627.94772 17874764.82 27627.75914 15493127.75 96299.96423 18038011.2
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide 6543099.128 25877969.31 46219938.68 53751996.98 63014527.44 62827186.04 21190049.14 19030193.34 58351603.15 25612926.2 51192853.87 45820166.1 27208839.3 22573859.64 37984838.16 28055124.85 25284233.33 20830533 51051062.21 41251000.43 36287499.37 26081846.47 22923817.5 21529534.9 58167776.53 45274032.12 48566093.25 42029482.15 45119409.87 34307415.32 110381.5879 16278207.6 99948.535 52416219.37 89247.30315 50349645.5 80424.45396 28814480.03
n-Amylbenzene 50408374.32 44570923.95 35420362.91 28081841.64 71303584.33 60983747.27 34132024.64 20877067.81 29284869.48 12812278.01 17063150.05 10693140.18 9831089.328 7467971.96 12829260.68 8064054.55 13813450.15 9783496.26 16552494.22 10959900.8 67661407.7 39393768.59 41150662.46 30369335.76 44914913.56 32286941.7 22677776.24 12595835.93 27621798.16 14905264.49 188051.737 27721083.57 195640.9622 21655068.25 2023043.618 29681053.07 150050.1412 25506553.97
4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 31529550.69 29984667.85 20480843.32 15657508.77 21853887.45 16507408.99 13113385.92 8857144.424 14121093.48 4494087.833 7524088.002 4404155.012 12673243.81 7292748.971 19493086.62 10137948.69 7391344.495 4004363.862 8047244.009 4915348.695 45150841.55 24027914.53 63318744.17 38546586.49 49217548.28 24692310.47 50701483.79 30574849.48 34285965.13 18520013.52 31311.48378 30413641.11 28106.25893 25801494.74 24736.65727 24523608.85 24473.65263 29018647.88
L-Pyroglutamic acid 39637677.56 32570010.6 50059838.46 33495862.22 33498898.8 29728875.34 23040765.31 19155952.56 33080969.85 12170478.69 26007800.95 15668077.88 24229644.37 13450117.27 26053002.6 14090191.66 26898374.86 16834955.57 20266818.18 12590159.37 64427490.54 33406785.38 38294294.44 23051099.95 50296531.95 23529956.13 28238121.66 17205506.34 38820997.79 21423815.57 316761.6399 45946946.35 63412.91556 38515009.4 107944.9146 36164537.14 40904.35933 43916903.31
2-Pyrrolidone 12438653.99 11666942.98 14932881.87 14552092.34 9405695.529 8321868.579 11363065.58 8734489.646 14158474.76 10155248.47 23670022.99 16655196.62 14044789.88 19853824.25 26168319.63 19635774.85 20223672.16 30623858.3 24876969.78 20525479.96 11342006.31 5405362.869 19996260.63 15000315.34 9741019.53 4374604.103 16331436.85 8815918.398 21268203.3 8796143.374 248978.2719 56872450.54 276503.1082 25286138.17 289003.0648 55942873.99 346690.4969 47124514.55
N-Nitrosodimethylamine (NDMA) 59966638.64 70477710.25 64308665.59 53690184.46 60503688.95 58148865.3 48540636.55 30099765.55 50082644.48 21569694.26 72982875.36 46604377.19 64614818.46 44534058.45 56149250.55 41099321.14 39564120.69 27613589.99 47876694.21 32799220.7 52149676.56 32288509.18 53768820.71 40558540.14 41605910.17 25908699.27 37996652.44 28232536.15 40443639.46 26892063.94 83608.22567 615801.7212 74842.74262 22078426.96 54901.7785 16392146.92 55125.25118 20539479.61
Acetoacetanilide 814650.4438 736633.2962 1057320.255 791585.1043 267136.0619 407971.5965 458872.3458 381678.3696 509561.5644 69343.61162 147211.0965 100086.0247 191766.0767 113539.2307 254082.3163 160236.5214 272301.1845 173796.1465 358931.6662 272231.0748 46717201.9 22584627.27 55324042.63 35031431.65 45717084.6 21258744.6 39242989.47 25046753.75 56326014.9 29462720.22 46906.50613 19506937.81 32403.89847 17321875.86 30463.52978 15918092.9 30827.60782 19011548.17
1-Methylhistidine 41658008.13 24755077.84 49359922.7 29518360.85 22693359.61 12308408.28 38695573.91 19439386.42 68859204.96 8103363.317 50411308.01 23344849.78 34064154.71 12597677.8 50551303.3 13915428.3 25070794.67 12645356.32 29290208.55 17300799.89 44205654.95 11636022.91 44558374.86 17384603.88 24654486.32 15421728.48 52019835.39 13090642.16 45329249.43 24417080.36 31877.49519 20921758.19 39092.87938 15896594.52 43352.6601 17751728.71 72359.1118 20771273.95
DL-Serine 39441692.68 32947506.55 49773645.62 32939524.3 34303592.6 30603576.03 28174139.37 18936647.07 35657087.8 12694582.05 26627522.11 16034382.86 24774892.69 13631627.59 26479947.62 14398895.93 27773156.62 17314916.03 21352284.57 13135520.97 62513028.63 31988900.31 37013853.94 23214781.75 49469715.19 22541751.8 27867447.64 16886957.44 37147753.58 21100521.96 361178.9742 41840774.59 70480.78438 38398005.76 127413.868 35321526.34 89673.76902 40872565.12
2-Aminoisobutyric acid 347406.6367 1986493.336 483708.5292 398425.2157 413876.8273 371550.1848 422447.6342 316524.9212 685986.5875 1936919.446 500560.5054 2897944.381 503135.0298 308199.0172 427086.7419 295408.0429 16860408.21 9513473.711 460702.2232 3531021.305 274139.7457 203468.4307 368473.8657 388216.9711 295448.7125 192451.5033 527564.8674 375226.2163 322096.0024 616607.3003 174266.7563 56039833.48 168752.5486 41265513.57 179877.7543 891175.3712 33967.16129 51478384.36
2-Amino-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)hexanoic acid (non-preferred name) 13667812.09 15666694.3 10080337.49 14393907.55 10476626.98 10458876.53 14132269.35 15015318.37 61557203.8 34630152.09 21017246.1 21372676.96 12492804.15 11935638.24 25526726.32 15733544.68 23276186.8 29509409.98 18428834.6 17482332.02 12506234.6 7938998.959 19891795.27 13774562.08 17654592.68 11353844.13 15646135.51 13686183.99 22252793.78 16548966.5 75180.59442 385766.7309 92421.14506 10337534.98 107185.8221 13831042.49 171247.0278 10489364.89
Leu-Leu 32411337.57 24350144.47 39524292.92 38609094.98 42353296.27 53876248.83 22197976.54 12234860.58 37598612.07 14872718.74 43274516.36 29636175.99 57828409.24 31420824.55 57719481.98 42611181.73 49728129.56 32257294.85 51216918.02 33455888.27 45489055.55 20594287.18 37055527.75 23228509.8 33224830.96 19990158.17 30771835.79 15161119.46 29849918.28 17512504.32 54317.9418 32239248.04 48441.53682 29054324.33 44283.5543 27590307.95 42186.438 31300447.36
5,6-Dihydrothymidine 27580495.92 19565967.32 22247044.94 18377705.92 9621038.337 5381035.729 49018294.9 33464051.26 26435835.87 10114135.79 13509165.19 5067809.167 18711772.29 12365811.04 11416664.32 8788289.345 10913636.03 6368849.267 19813126.25 12992987.26 6831268.846 3187807.9 32251237.97 23141180.11 41789603.41 21526919 51531635.25 32888621.37 52377572.74 31742203.96 36402.95887 19140228.11 34525.12846 10285604.85 31644.59504 12366142.17 31663.71691 16428592
PEG n7 25315824.7 29374455.01 9964297.224 9051902.261 21702471 24759816.8 6648044.018 7344324.424 12878494.25 11824239.11 15413178.4 15111760.85 11778319.98 12883247.24 9052330.4 10893156.92 11554640.15 13579384.65 5371635.985 6078266.685 19950082.3 19554449.38 41281328.39 43365804.32 18073193.47 21047312.32 46795071.47 54865331.56 23301998 27850269.65 35549.11749 26534213.7 35713.07999 19165407.33 33420.24965 19178404.31 53769.89961 24459065.65
Styrene 22099123.75 18009815.08 28426952.04 22662079.29 25224576.95 21516398.34 32187733.22 20969621.63 52617280.89 22954445.63 14647246.61 8896601.163 28208748.34 17080830.32 21341209.66 13296206.15 24813397.82 17779485.47 30902601.81 20690188.88 14407362.55 8521889.928 29460079.61 18700130.83 26174773.63 14592728.39 20248521.77 13799117.55 31150905.02 17362241.89 3272854.91 36408189.01 3237672.464 31270902.36 5138163.184 30464696.98 4434585.457 35019236.46
4230434 10597349.17 17840150.59 23339601.13 15863915.68 20995823 15155424.79 18196485.4 8499427.524 35258084.29 24593031.66 58319767.4 26509562.2 45272524.07 21251747.62 42264567.26 18519893.66 43901031.45 17171017.17 35408273.84 17750920.45 17786124.48 21588144.55 23743229.36 11606893.43 18186028.77 26018998.26 24524265.22 11426538.53 32360452.29 12481407.02 47253.45702 32016757.95 64803.79469 31144523.8 43793.26703 26931541.42 37186.58083 32022929.63
Irgafos 168 47227113.71 42770619.38 51707732.86 42682039.48 46022831.91 47667831.01 32495518.85 22762023.24 52380828.81 35996042.54 23040127.72 16798193.91 27382627.27 18605780.33 34866914.58 21437592.62 30634909.4 21567894.12 29822651.11 23105286.53 30104681.32 18589211.5 43594137.79 37430505.18 31881998.84 22646274.05 40761665.84 26514117.81 37225705.9 27445599.82 13247511.73 14254135.15 17832025.4 14196249.44 15671684.29 13630825.16 14740117.36 14273319.72
DL-Tryptophan 40330000.88 38816960.62 36750459.89 31404408.99 44819411.07 42348706.27 48530343.69 24767404.8 54944227.01 16404752.15 38949168.54 16645867.26 44763796.61 20521746.52 37568856.57 16912681.17 41937127.55 29428704.06 28747962.77 24074113.85 42355730.35 13370846.99 40371236.46 19360628.92 39398557.89 11392467.37 23475035.9 19253398.18 40299846.11 20223854.38 49151.05185 40130951.96 50032.71665 38178530.26 49526.26805 37139230.79 56050.31912 39861315.66
His-pro 8710558.791 16333101.16 14443332.91 10291270.14 17344069.97 14083925.84 7718450.964 4228410.293 12596797.18 3539606.011 18484491.05 10069915.42 10733909.53 5531526.861 10226012.56 4811985.523 10490291.86 5574766.166 5498498.15 2970686.704 17722141.04 8210289.763 36581759.6 20096143.89 16468375.98 7452826.598 53280500.28 27449166.08 23483164.91 11435699.37 743430.459 30576784.85 155969.5496 22008298.54 304152.5978 20196516.44 132585.9606 28052192.66
lys-tyr 21553808.68 9985436.464 7472146.466 7153079.615 13185184.7 10805984.23 7384117.183 5995953.252 51961232.2 13273241.28 11057577.38 5003533.481 4223611.604 1897538.254 9324849.985 4869391.352 12872443.7 4368913.92 6414968.355 3959911.923 10623948.27 3202403.593 10049321.25 5685215.834 10629023.37 4989471.438 3072861.213 1711503.907 18967731.42 8112431.32 28997.93786 14411761.06 24462.79878 8561093.921 24249.41478 10998921.78 24946.25532 12806872.5
PEG n6 15268175.71 19199007.12 8013113.385 7889530.616 12609157.78 12875134.65 5596824.433 4930934.303 9438661.632 11022877.54 10997849.71 12555325.22 8914443.865 10368748.49 7024559.757 9404069.947 4152894.229 9503795.241 5062925.781 5660400.607 12434817.01 15175690.96 28024791.7 31853828.29 12396416.92 18787504.72 41797029.06 52043362.44 19727204.16 22490563.08 3689225.108 18394999.29 3459042.364 16779562.69 3474403.426 15886289.22 4626394.719 18030140.62
N-Acetylserotonin 23361241.96 26295542.86 15696041.05 11460875.45 17419282.79 13969934.5 13298985.13 8850294.168 16316459.01 5747379.304 42960234.83 24662940.45 52068169.23 30568774.16 47127963.9 24295377.05 35083928 19379526.65 30990825.54 18138488.58 17182739.65 8375994.924 18498958.6 10762031.53 12829965.72 6095343.081 13024289.04 7176135.592 12921557.68 7770734.148 453209.9742 24291734.51 521062.676 22350081.33 602388.3366 18837379.19 774190.9301 23680816.82
Tolycaine 1490102.709 17368735.11 30423303.72 25564021.81 26040357.84 23127205.56 14402715 11531398.53 39291057.79 12789367.9 47993118.58 30579200.12 27050907.77 18635927.08 54125337.43 28894499.3 39059524.83 18037434.25 36008814.87 18989785.6 32274923.56 19722883.27 23609755.16 16182526.26 20454660.23 15416042.02 17610176.07 10533184 28768529.93 12741668.08 54004.93434 814793.9328 46306.90526 24445910.38 39524.43594 16987732.95 32954.95421 22371993.2
Zalcitabine 24299183.57 18728469.51 31671680.45 25925353.25 17077576.05 15197637.81 22144771.11 15004696.54 34773458.11 13949290.28 37533101.07 23623362.95 28862841.52 17878893.92 31304449.44 18871077.55 37814990.68 24265775.33 22990592.94 15584014.91 32534131.76 18664553.8 32178391.15 22501690.07 21212414.28 11687919.78 51097719.38 33066295.75 35284104.87 22897043.8 53311.59826 1153198.24 23496.92231 31651194.74 29444.65154 33389758.08 37592.79849 32093945.61
2,2,6,6-Tetramethyl-4-piperidinol 30140390.42 31317146.65 34175820.14 26590083.01 36069970.06 29753705.51 31431953.26 20206064.71 36032470.33 12191072.73 24719725.29 13865026.09 20203003.22 11430557.01 19165766.43 10190824.86 19083408.08 10546465.77 16532655.93 10203962.41 28732474.46 13712574.85 35388236.17 22067003.66 49145333.97 24255284.01 35545376.88 18668774.66 31051672.77 15045573.48 5614639.973 28377674.65 5478550.319 25463962.02 5212659.797 25344989.61 5772002.589 27486580.44
AE4025000 44590387.2 31401747.83 25389445.85 23410564.33 26596631.52 24759215.67 27727652.19 16627260.78 33769226.26 11079813.72 31112377.58 16619309.08 19922832.58 10271600.55 27596468.55 13319465.28 18396793.28 7052276.419 25711652.18 14100401.29 20536087.71 8095187.11 46566308.92 22019964.43 28261298.27 10992436.45 31309457.66 15853668.04 37097756.7 9921791.776 78869.50835 43471754.93 49956.922 27060364.06 116989.8829 24191777.09 64448.74663 42358573.8
Pyridoxamine 46254216.67 32499264.6 26008619.32 23848280.27 27296386.32 25387704.68 26138347.23 15987320.2 31571418.94 10396822.71 31681075.08 16667045.44 19998920.23 10216034.43 27575606.49 12946401.24 17912115.92 6776646.383 24631214.44 13022855.66 20444280.97 8226969.305 40811245.93 22041254.72 28066905.06 10870186.35 30978359.61 15519718.94 35442559.83 8807422.251 71956.59794 39900616.49 29740.3464 27054966.93 40249.89357 23656265.17 47185.73314 38432572.01
PEG n16 41333102.32 38545126.39 9577801.138 8564530.861 31572158.92 26460414.94 7679869.675 4944639.826 14575366.6 4590201.229 14156231.61 8053638.123 11346753.27 6016667.28 10159087.63 5387126.026 10583066.97 6840191.527 6501856.901 3796557.065 14547013.06 7741924.847 30413900.29 18458368.89 13350744.2 6578000.463 48125248.88 27979540.85 20192183.32 10575567.85 40964.39838 17139123.82 34162.76529 17932763.61 31678.74383 15212927.91 60881.02431 17552414.92
N-(3,4-Dihydroxyphenyl)glutamine 44080027.98 55091166.58 56862580.47 42356682.49 83135058.66 71565769.6 19918558.48 15030637.8 36793201.41 13900123.05 18585050.27 11216129.93 21341888.43 15959476.99 38748529.12 21635546.55 44198602.45 27146730.08 9883416.402 9248563.475 31376501.7 14722099.62 50639426.68 35740449.91 25585117.94 14196870.66 32185392.14 20014502.52 20883453.29 10988903.71 76429.34413 605850.7078 38680.34617 22464616.89 27518.40637 28386164.65 19605.04179 24585511.01
PEG n12 42326051.41 40988761.45 8722706.441 7253349.206 33194052.64 27555702.26 5629965.012 3696168.775 11949636.68 4512675.75 13540073.56 8278284.361 9538231.818 6506302.76 11526077.2 6741960.646 11161664.37 7482324.532 6612375.241 4843833.497 18291003 10036548.3 36126936.19 26402546.19 17000864.14 9195752.349 47298913.23 30717745.24 20434819.25 13427842 57584.89439 19645529.49 25600.54553 18414697.26 28766.14683 16406667.6 27861.98843 19326365.03
.beta.-Alanine 43055974.87 30751308.51 36964033.96 26312859.76 37570857.78 30075861.43 30549906.28 20337827.56 46231354.56 16252605.77 27816908.74 15778959.9 23934823.98 14054736.1 25157146.03 13495927.02 21347462.84 15225617.05 27581926.8 17192057.49 37634479.92 19098588.13 26760577.13 17330462.76 33059094.37 16463722.3 32081734.48 19163518.08 30584185.62 16006539 28059.02115 40146842.96 214672.6975 32939608.76 204272.2259 29783347.27 60813.35777 38628875.63
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 3050271.135 4647599.066 941209.4297 1484538.321 4491783.053 3871088.501 785651.3044 948936.7619 4488375.316 185530.2773 4461021.13 820862.8462 3815670.625 113590.1224 496844.864 259254.7453 165772.4316 150027.3062 393926.4229 131803.4363 38683561.23 26405795.72 44497037.31 29866578.46 46784956.56 29614350.33 41666436.91 32568971.92 42064293.82 33378940.66 36570.79507 19087718.95 31472.00684 16875463.41 28112.61804 11924013.24 28289.27387 18636915.3
Valyl-4-hydroxyproline 4023429.85 23196102.51 16256382.36 8969971.444 25664699.07 17925650.97 16009846.58 6847810.773 41182020.54 9237201.989 9177418.575 2449985.122 7816465.489 2810950.85 14221917.27 4958960.498 4946059.557 1930974.273 12825182.88 5901898.822 20482790.1 6257205.997 12092143.83 5450083.085 14762622.06 5476527.876 15630500.35 7219987.06 15051624.6 5197332.956 43620.09422 27572032.9 33173.45219 19787646.65 28492.17129 15792375.7 24553.13207 24490481.56
Lactamide 6152133.032 5499746.843 8233592.44 7600676.478 6841009.659 5599174.224 5379893.126 4907379.42 9948359.917 6213743.623 27801280.23 16321667.12 17503419.21 11922493.25 20958412.45 7074903.351 33411052.17 18669015.45 19237065.86 10812090.73 6982532.764 2324829.949 9570466.95 5650013.095 4636054.403 2272487.101 7956068.814 3039971.422 10556738.83 5624415.129 253300.0252 752512.5556 257019.2859 34259446.05 207299.7921 45659512.16 35495.1224 37171112.42
Methylone 3192652.124 2533768.884 2834476.074 2488326.709 3541415.423 3365511.176 2747871.572 2298624.778 2040832.353 1131282.676 1286680.856 997087.9028 2587338.263 2002717.473 5856258.42 4847472.347 43247737.38 33718941.79 1549275.99 1337443.297 955223.2602 755125.7857 3315188.366 2263938.985 1985545.67 1489016.994 4312959.141 3215686.028 1770676.53 1297466.054 81398.68336 5038923.269 31091.48466 4826204.366 28469.5959 4593860.848 46450.10929 4985436.116
NP-020014 35852969.17 38718514.98 24480580.72 20148521.43 45871657.85 43627682.21 23365082.06 17553636.14 20523679.37 12272622.89 11405161.78 7256566.987 8069500.434 5891220.105 9384325.146 5475236.302 8858303.121 7140335.014 9387175.664 7362444.772 49102426.15 33946606.59 29780711.62 24031148.82 33293392.88 20374611.98 18863757.22 12950894.89 22712228.53 15875442.86 161009.1835 14678848.71 171549.6968 20588434.54 124470.5701 19144375.23 135287.8144 16771996.28
6-Methoxyquinoline 6635891.389 10379050.4 13587466.08 8643703.963 7727740.775 7073188.379 44583982.8 35805287.05 36690912.6 14294921.82 13788337.29 7698448.182 13073958.25 8508623.37 14256126.1 10346491.35 10047166.79 7063199.966 22284063.65 16402542.27 5961646.245 2746161.124 27897221.32 19514570.24 11764082.89 6763626.112 15257810.22 10159088.79 8110514.793 5288422.568 56187.37894 29114306.23 59336.71485 14923628.28 58808.22286 13799243.59 62882.48498 26501538.4
salinosporamide D 44412013.61 41008251.46 10063029.28 6746480.078 47777988.48 41353177.06 13161982.17 8331888.897 13321746.53 4425239.568 23542949.62 14954248.04 40852192.36 22521445.76 7432114.527 3843808.918 6067548.602 3641443.422 18174328.11 10144818.6 2140372.405 1003858.995 6204305.307 3771742.054 2183548.398 1008116.119 5839926.055 3340252.664 5306015.456 3094367.138 28380.65294 15712655.88 25684.90624 13013845.89 23872.80803 13327069.12 24184.54381 14884572.75
Phenethylamine 20432432.38 16790113.19 25687400.89 20810895.78 22997635.23 19322152.7 25024510.99 16250822.49 41170507.52 17822237.5 13329485.45 8129374.741 24371956.64 14244911.02 18017135.26 11218978.37 19935756.79 14115522.23 23859042.45 15967019.74 12970085.43 7888197.487 25163388.1 16042291.78 21536327.35 12036829.88 16341818.31 11114231.58 24389587.97 13340668.64 309847.0699 169164.0173 227589.0526 26843438.18 198112.4146 24152122.71 231224.174 26120387.43
2-Acetyl-4-methylpyridine 20824737.42 22168226.4 26466373.72 20124499 22654156.39 22066264.19 23597350.96 13231302.16 40319103.24 10760710.98 16956833.25 9173916.419 17603291.4 8433662.344 20190278.55 8319985.636 21323149.67 11717685 19634174.04 10977054.39 34623141.26 14767202.6 27210407.39 13990153.13 28993690.8 11080880.36 26536763.32 14057592.28 34305890.35 12147654.53 31925.54371 25566267.67 27524.97835 24731191.62 70787.55813 21766043.07 26042.76647 25513004.15
. 18132915.04 17621490.32 31169010.92 26520574.64 21677058.02 19626631.91 15632772.73 10690048.82 40719995.59 15913599.25 7519967.901 4732140.392 7394914.068 4324291.71 11287224.18 6401331.767 25285664 17169187.33 10400100.73 6961897.851 9382995.245 5406498.999 16981339.93 10913416.69 11034993.98 6077097.911 13868404.21 9011475.646 22505892.32 13058767.01 30447.49392 38560126.71 446647.8682 37364804.25 23881.42768 34297052.8 368544.5993 38479514.08
Acetophenone 14505883.73 13082095.67 18803137.79 13275199.32 14439515.62 11836386.71 17035748.41 11317006.52 25698462.16 8785932.626 7119703.484 3423173.569 11313825.95 5916774.79 10251387.04 5593823.327 18559777.45 10863380.3 15652123.95 9237046.05 9690771.566 4549762.487 12821897.25 8644283.799 13421828.19 6117318.042 21906778.51 12889394.3 41302604.16 21009260.27 328167.2677 30154858.55 279056.3133 18118386.77 327775.7691 17451485.12 447628.7338 27529821.46
butoctamide 39663047.65 37099029.17 19815888.46 15504945.69 33482995.04 27691815.23 13133602.95 11239146.63 19947594.1 8040213.769 20648358.86 15197754.77 20917958.59 9264301.353 20279080.02 12600293.9 17031055.23 10549742.58 15391121.94 9894642.424 37377008.99 17527372.81 28729617.82 18053309.85 18539022.99 11628801.58 40997198.58 23803198.95 22328433.74 11022605.75 8645570.538 22131102.8 8981680.816 20994586.13 8715461.783 18494897.97 7699346.895 21756250.03
PEG n15 40823726.12 38365653.76 8943418.863 8225194.077 29955276.34 26009524.1 5550477.772 3584659.9 12484468.04 3643934.547 12704593.6 6945293.281 8897839.975 5575737.636 9792265.742 4937085.17 9556457.987 5918592.628 5305207.818 3398524.766 13418797.41 7107764.23 26462101.27 17586694.01 12323042.08 7503493.647 41005485.79 25658071.22 18719907.48 10388214.01 148766.5209 12529030.84 35109.38925 15217841.37 94183.67806 12995629.9 67068.1318 13486251.15
2'-Amino-2,3-biphenyldiol 985444.3096 17230190.93 15682992.02 11392127.33 16504613.91 13562747.25 9370658.488 6410160.782 14084846.64 4933342.033 42116175.15 24204988.07 46109245.6 27297623.04 40761051.25 20666166.52 29336659.27 15962735.62 24903093.9 14106055.06 11233798.55 5087822.991 14620450.19 8583797.939 11497607.9 5389179.186 11478396.24 6100830.127 11287813.75 5651268.533 467551.5607 2167428.897 383911.4565 21015425.73 323421.0098 16389798.01 269234.5826 19658570.23
DL-Homoserine 39253333.77 29559807.56 24486221.15 20095702.35 33816059.35 28672867.75 23702228.03 13768262.72 34000470.45 11440522.72 20449369.34 13392683.5 14052294.55 8698632.056 22751416.77 11567703.46 23326183.1 14659669.94 20793589.03 12841842.13 26361641.59 14078326.91 19243861.94 9425627.93 27855890.01 11996157.9 18256775.35 9461280.859 25040759.06 13252005.1 45368.82463 19054268.97 21686.25014 20453670.06 47728.11119 18875559.31 50978.00185 19533122.1
6-Hydroxy-9,9-dimethyl-5-(3-methylbutanoyl)-1-propyl-9,9a-dihydro-3H,6bH-[1,2]dioxolo[3',4':4,5]furo[2,3-f]chromen-3-one 30759123.46 30181165.53 38898988.95 34440205.85 39107013.29 34672046.1 37261535.19 21547286.63 37948302.76 15208406.93 37842676.01 23677053.54 37198945.68 21394874.48 36024638.66 21634295.57 27784406.46 18321827.22 27960321.61 21058304.28 26789028.12 17387121.88 38338738.3 26083482.56 31110151.84 18637841.78 27761269.43 19434495.82 34566560.08 20965769.01 13103847.95 27617039.66 11968828.93 30390780.08 6081448.964 27565595.12 6984643.809 28573318.15
clomazone 12612914.43 15226964.74 467111.9497 574989.7719 57763426.75 47243769.18 126140.2791 90751.42259 134992.992 74895.73171 306209.6508 246975.216 6565124.827 4979019.998 2738801.09 2161472.338 145195.8341 95416.93586 122786.1452 88640.21677 175418.6434 123160.4597 182757.8056 126323.9424 153421.3379 98152.22253 160193.5826 117490.2269 122761.6325 86919.32116 394756.2851 1741614.506 275990.4293 1123497.816 214933.3779 940979.4545 163236.8585 1063530.544
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 15142433.09 17836305.8 29686230.43 27825455.64 28876856.5 23501060.23 20711118.17 15371387.85 35683009.67 20369395.1 35274786.71 23742866.25 22135378.19 16258241.95 19883058.05 15233205.62 31122927.15 26097185.45 19014722.01 15694888.86 30489293.85 22923432.93 30753148.35 27335157.7 22730171.16 16633818.53 33373931.7 24112653.8 34375115.37 27251127.6 41587.45806 28308486.11 22930.04376 29246755.02 55986.93477 25722688.73 29715.10592 28761475.91
2-Amino-3-methoxybenzoic acid 20283564.92 40274152.95 34789399.29 24449361.58 31624639.02 19188290.08 19371279.66 11269202.1 32118509.12 11345462.53 37306184.87 22002360.68 24228045.54 11815679.95 24982397.4 13698042.68 24452627.2 16048877.65 15821708.38 10512619.36 23957227.74 17876670.28 21853038.1 15620519.01 24434816.54 11600868.97 21587819.87 14403819.6 18844750.55 12919160.41 134893.4652 23032407.51 140795.9557 19454037.7 120042.4339 14847596.76 144015.125 22376677.1
7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one 36380489.6 36497003.45 39275571.26 29622442.35 34939788.68 28723679.5 33291363.57 25593066.21 36093090.25 16527189.18 3996546.089 2826746.465 4285692.768 2717584.454 3154305.542 1933772.977 3498326.034 2187327.183 2327568.927 2030351.705 26929159.17 13801692.43 38100901.01 26582826.89 34056173.1 19597960.6 26001994.15 19910507.02 30255750.2 20076479.52 104814.1702 25140785.67 364414.8663 26731839.42 748310.8574 21407109.66 954867.9095 25995106.46
Cyclohexylamine 22319893.14 19156590.2 22859100.02 17005516.79 21251131.78 18525015.31 17807840.59 12459456.29 35440326.64 9375145.701 23329982.41 14945404.34 25984746.81 15009289.13 23024750.42 12238631.55 18821844.79 11263137.92 17153282.79 11776759.13 14620109.45 7690051.355 17488665.14 12345378.4 14531149.04 8717455.337 16212809.28 9746137.57 13747140.76 7138344.629 963567.013 1191364.997 54762.77122 21024874.01 46470.80227 18055067.69 44034.14797 20212597.06
L-Proline 32623109.92 33250880.45 39762979.25 28415009.4 30034079.03 23368331.03 22317441.45 12203252.91 30749123.15 7403186.053 41123824.63 20274176.42 27182820.27 13638275.68 33964212.26 14894821.63 19192158.21 10621557.03 24075911.32 13842555.26 32774960.77 13821511.83 23773783.27 13125410.21 22948730.43 9739325.648 18358595.73 8829965.555 19646147.38 8185153.34 137440.8116 1994607.478 243820.2078 26159698.49 26518.59144 23695999.6 134156.708 25555412.56
PEG n13 31612632.89 29423951.5 6793781.579 5168004.2 23539795.83 20505471.6 4171367.778 2454078.149 9418492.092 3509672.378 8988264.219 6446618.665 7241478.804 4960025.196 8086093.668 5005040.303 7620418.939 5838543.844 5194798.324 3351277.703 12268849.99 6641268.907 24613054.12 16113443.52 11646370.24 5876795.903 35646625.27 22695758.56 14885122.27 8795268.486 19816.82781 13367035.59 18456.0753 12939117.8 16842.39573 12088029.15 16195.31517 13265217.62
O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 9077243.434 4450957.956 12432256.6 8457967.016 7709794.709 2217218.167 11270814.1 10770267.03 8534267.083 152629.1687 11295344.17 13043424.76 6040581.046 5787773.479 10859502.19 5174377.637 5289262.374 8836388.306 5800267.074 3998097.734 30073341.01 143156.2522 29661591.39 20998569.58 30824154.87 1709097.254 33932014.5 31100521.39 21162918.63 2656525.119 20006.21571 878925.9198 23546.993 16105834.12 26692.99835 15880785.77 38590.18743 16076812.49
CI-976 23426654.33 23152070.07 31620043.97 25475430.36 24680097.64 21542156.63 27251689.07 19023480.82 24348123.32 8327289.147 14606590.09 9120367.475 34563295.66 20419498.58 34995844.53 20563024.12 25263503.14 17447565.84 23767996.34 15151214.78 12696190.41 7210373.825 20946896.05 13375122.67 17882002.92 8947476.954 8860747.398 5450904.809 15124097.12 8822937.266 20856.69519 20584560.68 20382.99492 20721745.63 19257.21831 20102022.41 19601.39168 20665637.85
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 632244.9413 5041718.231 7115092.602 5048475.567 8965967.262 8450436.443 20463641.56 12777083.06 6524817.8 2354360.302 2677828.577 1848704.967 3004492.108 1676318.771 3079409.531 1714359.84 5186191.08 3210206.178 3571881.823 2226469.724 38960536.83 18069707.34 14335222.82 9289949.36 20803552.16 9898746.242 23084527.87 12772688.25 21205428.94 10393130.78 46488.08606 11374403.57 38545.78038 12794742.26 33601.08107 11330153.32 29831.66388 11891853.3
(+/-)8-HEPE 18961567.08 18925239.48 22459643.47 17263076.17 22863081.58 15478260.05 27342513.82 17382546.83 18220591.81 10064110.79 31883709.56 19948312.42 28504067.11 18603719.29 30042948.46 19275059.21 27284025.56 20716985.47 21891560.63 18304302.03 27965681.06 16608880.82 35225598.89 25221346.26 21285808.19 15204886.92 14313249.46 9841650.462 31588265.66 19102444.77 140072.268 21197219.27 143258.2387 20929700.11 183086.2668 19992860.94 94245.368 21142962.25
Propanoylagmatine 444465.4742 692316.7925 1250706.097 440568.783 819078.3936 646941.142 2361145.401 1235353.293 2554434.011 572685.0732 1089022.376 539880.671 7328664.026 2692809.317 831497.6265 390422.7023 34081757.52 15306150.34 1138769.478 888160.5489 1319500.629 429825.0177 1571991.042 723303.1282 1189669.314 412808.1231 1729965.031 718455.8541 2362997.705 959879.0908 20490.84448 14876755.2 19688.18386 13144944.47 19164.64746 11727802.45 20567.74682 14573086.2
EJ4025000 15206430.29 13713448.27 27762227.56 20743712.36 22361620.78 17819359.66 23315336.77 14152675.69 22889837.31 6706093.583 25707008.88 14218952 24559336.25 10162505.1 27482812.27 13067221.91 35436313.78 21235465.91 18372616.76 11651010.91 16983519.32 7327111.025 22813785.6 12958002.78 13719741.94 6013372.687 25474126.35 13189608.54 27364495.97 14123833.61 24892.65154 23100723.58 27117.18332 18104476.58 27686.32244 20241122.64 30738.23198 21977444.99
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 19307931.31 17260525.45 15428018.09 12476382.49 29058250.34 28264792.69 9152311.809 7619455.785 15955087.96 5862310.22 5295056.26 5473482.624 4926358.504 4382780.141 3268177.254 4393785.059 15283487.53 11184308.56 3078604.86 2090242.343 35026155.53 19317112.96 25829036.71 23578778.12 23984674.66 15308012.53 18932303.8 13988535.23 12820593.93 9030960.19 750178.2115 23994058.77 634302.4304 15991697.6 58289.0183 15101201.42 724690.9831 22182642.87
Dipropylene glycol dimethyl ether 13878398.94 13106554.23 19695060.88 15267424.29 13786639.53 11761426.82 13224744.81 8834405.047 16499375.59 9322933.082 12438443.16 9063963.263 12124403.71 8096944.655 13841848.97 8156799.573 13655190.2 10643837.25 12225453.58 9178305.781 9287449.273 5532412.809 16113315.23 12083836.12 10368708.08 6081068.544 9247450.627 6945818.652 13566946.41 8655407.945 575101.0971 29979019.06 377045.3756 29439504.26 498569.2885 28389621.74 555536.6835 29890974.53
pro-cys 8793850.242 10320693.55 7757528.011 6333531.54 9749281.59 8032360.956 6098291.687 4113522.2 6541858.352 2089437.835 30476710.03 18399765.94 35799496.54 18192901.43 26720305.9 13110544.49 17217260.31 12219713.82 21780781.66 13156567.77 5889346.897 2946682.077 5699987.805 3719044.377 4860480.36 2753036.662 9150265.431 5444195.335 4985606.422 2667347.999 104179.1161 1061761.237 106189.7556 11029962.51 88973.05434 10439028.51 103665.8168 10889183.37
Octahydrocoumarin 25649725.8 26684693.58 24464120.58 19597729.96 26489802.45 25172160.22 17877041.4 12203484.45 21272304.78 11128381.39 15973808.21 11126396.1 13291288.25 14288680.26 13204647.82 9329242.286 14645164.27 10733111.85 11127447.78 9153282.856 38715377.97 26822382.46 21071990.12 18645223.38 22561055.1 16079168.75 25915356.6 19054435.72 18132614.48 13339025.36 534354.4926 560789.1169 374016.3824 20903680.6 552296.3407 18980648.92 9245598.336 20397293.68
9-Anthroic acid 33015959.02 30802990.3 11703547 11365133.38 34074925.86 29917752.66 15675744.43 11015437.91 15343182.7 5515623.605 10966014.54 8122802.921 13175649.43 8898977.094 30268624.59 19209914.49 15340308.95 11547815.68 18920492.43 13952448.72 21457270.94 13605125.42 22479163.58 16180937.82 8813400.694 1349600.251 204620.8569 7120370.57 8265293.553 6024042.507 72065.87912 20533000.81 71364.76616 20793840.35 50696.58473 20426511.64 51799.45567 20630708.97
MFCD10024834 29795551.3 24663975.12 34684826 24193662.37 24904463.18 19723915.13 19243049.76 11718304.35 25711946.56 7469685.375 19633328.76 9819081.518 17177094.76 9026332.755 18925439.66 10199454.41 26829738.81 15850508.42 14378542.79 8554643.349 19724532.89 10187271.26 22622719.87 13461631.9 15530683.62 6305035.99 30193510.87 18303802.67 19776902.75 12114153.78 38450.9056 30504003.37 28646.19789 22642419.77 80712.00319 20977424.24 45645.64667 28500639.75
235BBF3K97 21325522.19 20519928.16 19402150.54 15363890.71 19521033.14 15522767.03 27293226.14 20343566.25 25340667.19 18690890.64 15663143.11 12331814.51 21061333.51 15675992.66 19953748.86 13983384.57 20638017.63 14973660.79 20819207.19 15193279.81 21632243.47 12277195.35 32080618.04 27369864.74 26416505.35 15945586.56 19081926.83 14402414.28 31234206.64 21919319.03 237962.5333 17998983.25 229146.452 18807880.69 238445.6226 22719660.11 260372.6879 17620100.19
Ureidoisobutyric acid 215873.2081 9357003.04 12212127.55 8623145.642 11078934.17 9401223.887 12136254.1 5143581.387 22763881.91 14705227.86 28496727.95 11500450.84 22125362.43 11640109.42 27852841.28 14621942.72 31958474.28 11607812.4 23649258.64 11264203.55 9813708.601 11385133.6 13758846.41 7162281.082 9911067.274 11561630.96 12472758.01 5616311.389 17620445.13 9197922.702 28105.01495 17284064.6 26383.74847 17937567.44 26107.4302 17207974.05 87901.19028 17509616.85
Xanthine 27014812.77 22550405.13 23818731 19099350.31 28094792.13 25439530.09 16755850.52 10732889.72 30978686.27 10688774.38 5802844.764 3504493.156 8257875.264 4290335.481 11854987.78 6712319.208 25572689.57 14550824.07 11418877.71 7589471.856 11064709.24 5824476.381 10501847.06 6293792.04 12893684.67 6693020.466 8958848.522 5205056.412 10859907.21 6075978.145 33960.38551 17739486.6 30132.16382 16250008.26 30561.46361 16235940.31 32558.99304 17346032.91
N-OLEOYL-4-AMINOBUTYRIC ACID 32691821.17 30980941.74 27940562.34 21239133.74 33009001.59 31589694.48 26261670.15 18641976.08 29531687.75 16185901.61 21229232.9 15866341.14 29997730.77 19602601.39 24551285.66 15079590.53 17173533.97 12539288.32 19807069.65 15890256 25035903.85 18263397.57 30232944 24148997.09 22637693.41 15312240.42 24639620.45 15954629.72 23748535.17 16347320.62 127113.6019 21070627.92 205333.6165 19592870.91 106465.0017 19736660.23 114739.2081 20694882.26
(+/-)11(12)-EET 19581259.72 21846554.91 26857112.09 18882093.25 19597205.59 17022015.74 16548605.77 14317223.86 18933998.56 10497777.75 26119009.15 18473800.94 22424122.38 13913402.26 28246594.74 15710577.16 19172261.81 13967134.86 22277946.52 17145768.99 20494401.4 12254696.2 20368523.41 16039944.11 18790020.89 11707992.44 14568003.05 8895993.706 19339732.04 12829174.51 268015.3409 22965559.6 173482.6285 21300288.31 106226.0421 20990933.65 89688.85572 22266119.36
3-Buten-1-amine 9514299.376 9052987.531 11864983.25 7641748.216 10915351.98 10115894.34 7997680.186 5635780.425 6530270.737 1464653.54 16004238 9812547.288 13605433.54 8277346.501 33774667.12 16195610.62 25667451.29 15231848.61 15594918.71 10638349.03 14576683.01 6308448.461 9498781.727 5614654.997 10199404.28 3193993.233 7847419.917 2776045.948 5276342.243 3000173.591 207043.0334 473503.9119 1503650.699 6728790.276 1031101.238 9042603.434 518859.4047 7350812.875
Propyl (9E)-12-hydroxy-9-octadecenoate 12271489.72 11129419.27 10511659.98 8414526.363 11275787.23 11492355.27 10445076.28 7561184.243 6853483.664 4656428.276 16240706.74 11417711.32 9454234.894 9667002.106 15737168.86 10192523.3 14871842.64 10543571.16 9901501.399 8416041.624 8163845.299 5741783.65 12195545.42 10540113.1 8881859.96 6317062.895 23406746.7 30864366.53 7610900.285 5132041.171 1779384.049 9870093.613 289859.4033 13253589.89 1135345.573 12008113.44 1019584.359 11017972.99
Hypotaurine 22602458.24 17124602.28 12818932.61 9728754.846 25811709.81 21132098.1 9249200.02 5672358.352 21613739.06 8045608.326 8333741.251 4889682.071 11916783.88 6330959.154 9500297.657 4653094.774 9984940.182 5684521.023 11403470.15 7248740.354 11805697.64 5330855.877 10415857.43 5238136.653 10652247.5 4688557.887 6148438.258 3666652.048 10119770.48 5087342.286 20913.36134 8042073.396 20829.0985 6523715.959 24701.85856 6341770.603 44300.71605 8460207.609
leu-gln 15051163.49 13085067.21 8783873.412 9202945.626 8466686.329 7695023.023 15926189.17 9825824.608 16524346.9 6427448.349 20866270.34 13603062.29 28443310.86 17423457.06 31767301.98 16484062.94 27001990.6 11623216.53 28244968.4 16673166.34 15944514.57 8287807.762 19379747.18 12160540.82 15567546.14 7989069.352 15229912.01 9905969.387 15212349.1 9654519.314 32303.33976 211789.9083 99335.13998 18315343.87 104511.1212 16290742.91 30419.79443 17873071.53
3-Hydroxy-2,4,5-pyridinetrimethanol 29314545.74 19972369.19 15629499.35 11750902.97 17791849.92 15507579.86 16613006.45 9810592.256 22533196.56 9719598.961 14305677.4 8892858.016 16374078.22 10391153.94 15391787.1 10198659.43 19158718.48 11509956.43 17131710.34 12204505.68 13069819.21 6329962.139 12580306.54 9199167.53 7942221.141 4871488.002 10939135.98 7458024.265 11911140.74 7667341.977 22187.90756 15598224.49 22722.84564 12903260.8 24176.64553 14066259.31 31738.56062 15013428.22
(S)-(+)-2-Amino-1-propanol 36595415.62 22506314.13 19958369.57 13680560.99 11572019.8 7137859.933 5638892.258 330639.9411 14944582.74 147526.1334 10706259.72 178720.8206 8304816.385 441366.2235 15123652.61 164927.2899 13544927.72 109801.8202 8271580.534 71189.83566 8933082.759 235189.9208 14228452.4 154849.4717 8958968.484 101198.3418 15904942.57 198022.6167 16038822.76 374895.243 53345.78158 611444.1028 73229.39484 14634031.3 33228.32559 16399159.53 67627.52411 15087968.96
N-Acetyl-a-D-glucosamine 39588395.62 30254206.15 31217266.04 25208986.93 29393527.23 26995763.96 18521098.44 11187995.68 3116088.682 12012111.01 23594471.08 14731824.49 20354054.2 15590153.63 11852125.22 11909322.53 2533541.899 15811022.67 1864402.654 12907802.89 20917370.74 13300802.05 16794299.01 12893323.63 18353076.96 10338465.47 408355.3679 10958560.6 1749145.252 9147102.41 62215.32206 10578748.59 45510.70892 17937580.57 36905.90502 16629986.81 31539.93238 13635814.83
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoate 16369421.1 12502972.59 19519779.29 18045071.82 22689780.16 21312120.33 21927311.34 20368671.32 23009611.66 12541522.93 15619501.19 12225859.02 21777935.42 15464291.32 24986116.7 18580769.34 16276610.8 15476381.83 28826909.85 20913783.04 20388722.67 15559320.41 16809873.44 13289705 18827731.24 18510592.35 26989312.14 19572584.14 33114136.89 18564868.57 40261.1639 193436.3081 51011.80677 24694477.29 62574.32584 24723178.88 98949.2214 24696499.52
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 3155975.928 3846027.55 4380866.209 3994197.396 5638208.91 4697833.654 8922241.393 5971859.463 6206211.061 3446650.666 16537895.62 9957236.695 30351916.4 16017644.9 6845485.467 3854874.532 2072731.375 1084190.419 4620681.771 4253621.653 1700418.57 755208.5085 3493248.122 2606994.773 2401983.088 1289300.163 3044854.528 1751797.558 2088966.349 1116914.928 31442.18843 7419233.798 28965.92272 5912609.123 34126.72446 6376943.92 26909.72313 6966903.584
pentabamate 7308438.68 9369111.001 8285710.222 5819502.701 9275879.769 8099658.634 6633219.838 4466845.062 10664013.8 3293513.604 16084379.66 8859890.093 14731356.55 10756948.41 29744945.08 16125440.03 18472304.03 10861013.21 17068991.97 11424155.39 15650520.22 8386869.271 7807488.136 4785661.962 6990866.537 4735620.259 5494262.892 3656831.106 7971215.724 4106231.788 381661.6783 13352708.52 34377.94514 7536004.78 31966.08186 8855058.415 253203.5321 11566929.02
3-Methylhistidine 24913849.04 18266508.39 25116666.56 17028399.07 11818738.31 8923356.271 20262454.66 9793745.338 24203588.81 8134574.085 27264652.22 11082431.03 11832472.13 5037990.091 19627559.39 7242379.558 11859771.65 7105910.22 13995448.46 8054458.81 22012452.83 8046882.638 12894917.71 7660834.646 17310631.82 6555268.966 16049350.33 5614928.588 18621271.03 8069120.028 24816.47078 18374914.13 28614.49474 12947556.25 29764.10732 11894877.28 38641.16639 18220265.56
CY9070000 8225188.915 7921058.355 7126545.701 6519904.571 9699909.338 9763976.117 5271939.912 4463915.9 6344646.814 2954163.781 4494065.063 3640533.802 4641902.204 3253895.695 5381193.477 3386524.336 5131096.19 3978858.652 5447247.923 4128569.461 18853737.18 13869614.31 31036681.35 21071580.57 12971325.28 9442075.207 16085158.11 10294969.11 15986460.69 8789540.078 81597.36532 283123.5845 95193.98539 9756523.364 86264.70172 8631326.648 88569.28986 9482720.526
2-(Diethylamino)ethanol 8352471.919 8297748.192 6557209.861 7345317.239 15902937.4 10559501.77 8884091.428 4941479.233 9930802.027 3204822.737 9127163.127 5059666.578 9530306.74 6051452.019 19142299.09 6651673.367 28767954.25 15853934.25 8193216.497 5193974.724 10579792.07 5181782.684 8072267.79 4410242.787 10443456.55 4766867.959 9138642.057 4898316.458 7612567.62 4607297.706 695731.2671 492809.0044 914525.1248 7379610.587 1005451.705 7380396.728 37855.16702 7379813.636
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl tetracosanoate 11561925.72 11105027.39 8585797.437 8182089.746 11456551.17 13278304.82 16489743.28 10368851.49 10566338.85 6943104.263 24157984.7 18889396 19396892.94 16951827.39 26945788.95 16143325.01 27594571.45 18915922.63 21865714.54 18022881.11 10774950.32 6608034.564 14285548.84 10948600.19 11201514.02 7707081.246 14624663.81 10067686.97 12954550.94 9896582.494 46294.58647 13541111.69 41816.24125 14092676.51 38105.06116 11652306.87 38495.74266 13806679.49
Cholest-4-en-3-one 24127971.05 22185381.77 21961202.92 17473105.53 19153294.2 17757829.16 20548234.84 14220224.74 24972036.46 12663766.69 19697335.93 15061399.95 29140610.98 18849969.66 23145857.92 14184960.68 15558927.16 11462973.26 18195933.81 14644321.25 12376466.78 8321110.428 22887180.35 18091990.52 11147908.78 7792944.021 22146530.42 13555281.53 18749553.17 12764175.05 52508.62998 14892548.31 75064.37558 14022394.01 58555.92188 14522062.3 55188.20988 14632894.99
Norketamine 20102863.15 22210285.89 2207424.757 1334766.655 29593033.83 25588595.66 149966.1071 73945.07206 79666.1592 90318.92064 4730606.344 2098276.332 1312335.118 540496.2428 1309066.124 400751.3048 4998957.294 125276.1454 791044.0704 371238.0305 87083.15088 76717.95884 82670.51778 79387.46327 132425.7287 72095.53859 222280.274 216756.0514 73258.82443 65056.53259 20591.10007 2629779.727 20395.92191 2542167.228 22017.88743 1956407.51 20395.80892 2658784.597
Edoxudine 26305953.89 18462433.11 13070727.58 10619206.81 16181589.62 14700347.97 11764732.18 8169722.493 18612396.88 7242037.448 4049256.033 2595891.167 10511183.39 5053511.943 18513984.12 10048001.12 17099433.71 12089678.1 5299255.927 3881948.552 3302800.68 1738757.075 28018356.35 19170332.68 7023905.127 3096445.031 11252230.43 6539050.865 13760998.22 6325211.201 23867.32861 10756288.78 25260.6724 9469037.554 26088.87946 10366000.42 32870.20716 10434204.97
3477 18549344.81 15117919.54 23644703.64 19267893.86 15701740.61 13159745.64 12511077.14 7432920.269 12366094.45 4605110.708 12798036.01 8197321.513 10948410.2 6029186.351 14669434.05 6653069.324 13970121.64 8363678.132 9486639.4 6678977.908 22634793.33 10909689.87 18232028.32 12755225.21 17594169.12 8735795.611 25059324.35 16348840.36 23712756.27 13821073.95 36717.72513 15158563.13 26242.31484 16174110.52 20738.78887 14343011.85 18109.48834 15511613.45
Tetrahydro-5-oxo-2-furanacetic acid 21558409.27 17078707.39 23501635.5 18231802.58 18491115.58 16440988.8 15480662.61 9481862.99 23709430.25 6262796.067 26830621.16 13040274.73 18997239.01 9399666.383 23897761.73 11245852.61 15504611.34 8467279.162 21706287.13 11023970.53 21001545.76 8915912.376 17451240.38 9063186.403 17058276.36 6936856.442 13265630 6334523.864 15646060.47 7328227.075 27317.4785 23739452.49 26764.58193 18635841.15 27585.47205 18722597.1 35412.46946 23016634.03
4-Aminobenzoic acid 13957454.84 14674487.92 15002612.35 11912221.02 11970674.49 10767235.24 12604156.18 9093548.435 29370795 11365079.07 14226537.71 9741506.919 11735069.35 7599364.414 13118496.8 7999794.454 17838444.18 11240089.73 11671691.28 8263858.817 7181299.813 4544894.621 14344507.93 9397463.676 8815339.346 6043429.653 11230913.69 7531768.009 14508242.07 8933312.144 106080.7641 7268238.122 119237.9165 7973987.922 126041.0716 8103086.522 155199.4726 7328804.132
p-Hydroxybenzalacetone 5186464.954 5399802.39 5678007.326 4824777.817 5669482.204 5064527.695 6259133.946 4401166.197 6940971.345 3840701.59 5375995.497 4265723.427 6019465.39 4392981.459 6826118.268 4546090.317 7896950.298 6421538.479 4896264.251 3959963.652 5357332.139 3936943.686 27563454.28 22215661.57 6854277.431 4132943.071 7235406.636 4644669.448 6250088.959 4777722.583 376350.7654 317720.1949 270509.3286 8903400.115 233176.9095 6745047.279 282887.234 8495161.423
L-coprine 11879282 10279429.4 14605902.1 10155459.33 8897034.434 10670858.21 5669311.058 5367220.093 15797230.01 4336969.422 25420258.79 15350675.06 24520122.32 14171750.88 30504004.11 16756897.69 15017005.91 10013605.13 13039717.09 10912594.78 9710299.61 6351388.707 15285160.51 9159469.756 10303123.59 4854634.427 6586548.405 5525541.573 8843197.748 5314731.141 218073.1668 931063.519 185475.5655 13932641.72 180561.0545 8460039.799 168672.9496 12283946.83
pentetrazol 22530924.05 15672822.02 18960425.31 16807009.09 20711728 15584014.45 11347620.46 7037097.382 16970377.09 5038549.284 26042861.86 12825472.45 18449601.18 9201468.396 22176070.45 11899296.77 17456212.83 9578191.687 16411793.99 10594340.05 14513109.78 6830981.848 17574850.69 9357795.484 14195691.19 5910280.959 18997487.96 11055353.63 13526691.97 8004474.74 46353.03996 25608555.16 36551.66291 18219001.15 32984.85314 15165940.97 31096.07464 23617510.71
DL-2,6-Diaminopimelic acid 10112373.87 13952226.32 9183278.159 7928595.047 9957544.249 6279754.114 6672814.204 3944450.591 11168279.27 3201337.179 22925583.94 14186928.62 16291494.28 10061912.88 31703486.35 15742400.2 18946529.87 8422092.744 17689773.81 9916310.177 15062467.75 6861606 8047852.684 4672578.45 5920196.053 3277100.887 5220520.122 3896150.887 6996766.287 3681093.088 71975.66182 576430.7894 43118.22621 8953106.625 31866.47595 6011013.538 24918.11623 7944881.426
afegostat 347107.1704 383362.1271 403756.9886 365551.2874 364932.8536 546372.8606 498871.26 390617.4573 419340.8781 262401.9493 378120.2959 305756.3099 446058.9805 379269.8695 468121.277 325757.7489 502497.4528 413338.9154 620135.1926 358363.6876 1765953.036 1237811.889 6579315.483 5660404.714 8104636.275 5709030.826 26712447.28 20123532.78 7693870.119 6961051.27 24018.73561 120098.952 96497.74707 3974213.215 21593.45206 6381315.781 83884.52165 4385934.891
6-Aminonicotinic acid 16390959.03 14909318.95 18712899.55 15463017.78 23092512.7 20088255.14 12992431.28 9339328.965 16614339.11 7237755.471 15697479.93 10075417.81 25152064.88 16868797.49 12715846.5 8258698.277 25454882.53 16990932.4 11867032.55 7971724.057 30065438.25 17165984.03 19323126.62 12960936.85 21844902.39 13105126.83 16471956.34 10388622.81 18378773.14 11293129.31 39316.07926 227062.7562 35399.75521 21101344.34 54118.22328 17954277.32 30364.06619 20310683.22
1-Hexadecanoylpyrrolidine 2082596.703 2243647.261 1293599.517 874970.0947 3211742.146 2432905.673 10476355.5 7634754.549 5658707.588 3191096.239 12235818.54 7804148.122 6687500.543 4195408.192 10533104.99 5697406.167 10122916.04 7571273.037 11587902.23 7743110.67 2793789.117 1802263.837 4138053.785 2811008.17 26595500.05 18838237.31 2244308.84 1842836.698 2203518.228 1461563.995 531718.7724 10388487.48 489514.8701 10950231.14 342958.0321 10051475.49 447578.8142 10607792.14
2-Aminooctadec-4-yne-1,3-diol 13559987.26 13006124.89 18465031.11 14986469.96 28709778.98 25578823.34 13293467.47 8356566.893 12945143.48 4346671.601 20338130.77 12509152.22 18939445.11 12064523.4 17581175.33 9795892.708 11778212.77 7952584.553 15035467.89 8970730.005 18740480.04 9444398.674 16685745.34 11129601.08 15203157.67 7579204.267 12249762.61 7752779.323 15369816.14 9141762.704 41529.97136 135884.1074 18533.96725 11851886.88 37389.77504 10784568.44 20737.22757 11601615.69
2-Arachidonoyl glycerol 19315939.71 22192200.54 26174192.64 20339297.1 17002462.41 15916368.55 13653904.17 11767485.57 24319314.94 12241544.15 17682060.26 11024987.86 21985345.25 13246791.54 13658044.53 6780489.968 13977730.9 8262232.069 16411218.25 10982037.19 24916215.43 15268860.6 24095259.01 15122520.46 21258025.31 13151733.71 10692460.33 7836702.041 20483445.25 11950464.37 44801.8679 46351.86009 43977.47742 15968486.55 43821.42255 15492974.74 47043.40454 15869387.76
AC-LYS-OH 11766748.33 8551286.389 16748020.23 11823248.74 10459684.5 8966356.401 9989160.474 6333191.573 18722084.44 7417661.047 19405607.36 11653022.74 21079560.69 11651437.73 26342826.2 14359832.92 16380917.22 9985329.727 19417420.86 12144727.26 18034947.46 8841919.413 14783486.39 8922931.905 13129830.2 6558982.018 11115001.39 7216538.466 13627530.67 8234290.108 25377.33167 1304191.968 21443.69007 15615141.87 22845.05114 15004046.05 19048.80684 15466053.7
Butyl isothiocyanate 627147.1116 643901.4684 738877.9367 563538.685 727164.3556 753060.9229 546772.1198 583456.269 490507.4092 296914.7745 841708.4976 461329.4007 10262465.47 6669814.802 559154.7813 417567.5669 24703691.81 18873403.98 774382.1099 403311.5562 731220.1404 486178.331 691179.182 550392.1444 595373.6227 418098.2724 2885921.291 2357524.059 451816.5012 372110.8455 86344.51611 143554.3106 73262.41471 4942260.667 65333.41624 3383080.286 71902.10101 4519498.548
1-(6-hydroxy-3-pyridyl)-4-(methylamino)butan-1-one 17505726.94 25199623.24 16709088.84 13194161.34 11627847.24 9490846.392 9325033.923 6829360.932 15329494.3 8528824.277 12479363.96 9180568.454 8834937.848 6126199.694 11501947.67 7289500.826 20444239.61 15922472.63 7128760.212 5033293.018 6402087.248 4366800.347 10154428.17 7572933.105 7355667.015 5427735.285 15560149.88 10589774.15 10722131.02 7959498.706 34497.1941 11044923.82 83465.48876 8609990.69 20328.84073 7534169.494 78721.11862 10634943.69
3360 17946882.48 20535910.54 18571797 14976558.7 31110088.26 27554578.11 14968722.93 9692863.228 14214641.49 7859543.743 10445773.96 7833418.32 8509425.482 6530159.21 9767474.93 5206908.03 8843067.858 6518858.864 8349892.967 6786838.867 28461913.74 16387027.68 19486968.63 12366065.27 20925441.98 11932302.98 7978706.69 6933827.327 13972007.35 9051859.929 992789.4146 767824.6906 677955.6755 14189596.72 573171.3278 11228133.97 506459.5863 13369116.26
5(S)-HpEPE 14507595.6 15009899.47 16714757.67 13011904.39 18103852.51 15998498.36 15346809.79 10293547.13 7570834.456 4138627.8 17924060.28 12170513.27 13431221.04 8221814.455 15749199.85 8263057.907 12051296.74 7594547.348 9902998.951 7345552.296 16806804.76 10553450.67 16767474.62 12040105.79 8257745.263 4883666.041 9405601.285 7762414.17 12870147.75 8545447.747 92658.61067 16323539.52 60133.83063 14270242.74 47106.09778 15030336.23 56441.93504 15386832.65
N,N'-Dicyclohexylurea 14271698.36 12448684.28 14511831.52 12084619.71 17622229.74 13847607.79 15784513.04 11933444.89 17923596.89 9250062.58 12052644.44 7482896.806 10056982.85 6933170.128 8825972.472 8147528.778 11505655.54 11405597.35 17477461.87 10289233.19 18082511.67 10942236.37 14698646.69 10918941.03 24394217.48 15755084.46 7967700.543 5397158.098 13950683.03 10187206.11 347063.4114 299528.1399 311020.1029 10876207.16 297794.339 9881394.686 353566.8554 10699901.73
PEG n14 22345103.49 20993316.68 4290414.075 2327550.619 16303736.56 13863283.25 3078308.079 1874759.053 6992929.022 2057109.184 6131029.427 3662713.645 4601272.92 2734637.864 5669413.452 3244173.567 5353266.202 3472703.728 3202134.806 1748500.636 7885746.711 3322202.109 15449834.94 10688031.2 6855448.421 3504016.619 24359739.92 13715625.44 10247225.25 5402294.677 19058.05284 7721304.24 16864.03555 7565753.928 15913.85728 6602363.963 15132.76656 7702138.664
4-[(3-Acetamidopropyl)amino]butanoic acid 22425673.72 17953022.05 21559149.75 15754963.91 29846678.2 25192828.72 10408599.3 6768159.582 9052305.903 2770970.535 24448517.37 13550044.15 8706165.119 5097973.572 6560945.512 3137146.557 7947605.225 5247894.633 3720538.223 2397542.692 27053515.75 13984003.09 11601788.74 6623650.301 17369274.95 8368289.97 23656851.77 12619834.83 16075006.08 8665907.658 35598.91887 415923.7481 26993.592 16152638.79 40820.42108 13626349.81 21437.00494 15457792.57
2'-Deoxyadenosine 8056209.346 8940241.914 13375590.68 12736171.84 5855034.264 6123047.456 9488905.956 7692501.945 13606746.53 7382579.116 23694673.05 20444534.21 14392778.4 9374929.806 22066804.63 13880895.04 12911386.27 8652466.811 17537815.45 13221616.8 9543463.399 6053223.577 13900014.82 9537034.396 10763640.53 7042910.947 10359847.3 7609671.676 15589139.57 9220821.007 191217.5917 914492.9716 203751.2027 9422003.53 205279.5499 10114347.73 227589.5175 9552486.602
N-lauroylglycine 22329336.56 24682926.59 20840191.95 20849326.72 28882306.86 20275347.43 19151404.41 16216411.78 22912614.98 12973515.94 9587886.389 6800231.473 4525276.852 3871057.466 7887051.241 4938971.606 8483581.431 7166813.223 14582001.62 10239878.8 24336647.02 18890867.75 19818290.65 17475079.49 20866907.54 16897250.18 8686222.558 9576702.432 16744367.79 12893497.32 74346.50313 169214.9316 148611.2465 13457393.25 6503115.447 14116553.85 53319.93655 13632911.41
thr-pro 1559336.746 1595567.237 1536427.375 1454146.272 1632027.733 1536415.687 2625463.794 2353305.047 2645763.909 888384.7126 1514256.284 1188689.612 1725797.389 1320913.352 2346873.929 1271716.788 4445643.995 3479864.122 1824132.992 2544259.301 17715756.14 10306391.73 9296257.664 7333725.956 14725440.94 8006918.515 20852789.97 17113819.37 23380708.52 15336159.03 34843.10226 200264.4942 32259.5833 8191251.028 30393.41131 9601706.679 31781.89513 8504541.864
Putrescine 6778430.023 6837861.936 8802399.013 5909393.372 7982365.833 7276814.118 5538314.047 3682244.864 3863426.562 1016463.358 12120671.48 6833811.833 10103009.82 5950168.972 25995604.61 12341078.29 18310379.06 11447295.68 11155138.86 8361180.929 11016065.56 4925302.628 7076427.862 3531866.47 8129387.488 2215309.28 5867284.669 1824208.083 3580365.682 1804960.853 37068.95345 137633.6465 615691.1703 4935251.734 28630.82128 6769069.914 366042.1927 5452839.817
(2S)-2-Piperazinecarboxamide 9015241.748 9296902.357 10842160.41 8287739.341 10353479.7 7903788.286 8209926.12 5191515.546 12380988.19 4070481.969 18209217.14 9809452.511 14986351.85 8019025.3 12182191.49 6811751.157 13973135.02 8162036.436 11194206.74 7450910.613 16788761.06 7940118.049 13509052.32 8296977.893 14181140.24 6971512.603 12296133.83 6895799.907 17303719.99 8281525.203 39078.18447 20244922.88 33845.8362 16702987.86 30334.65101 15053167.35 52155.06089 19094887.87
APM 4809830.171 9538191.037 4090372.407 3624316.866 3656915.366 3759037.092 5606392.252 5483639.768 6554099.689 5153734.569 13457005.15 14041889.88 23782640.5 15993943.62 8987128.405 18673044.02 11783985.91 13375957.84 11243838.65 11231583.55 4158424.745 3735949.105 11162855.25 8229347.011 5745381.474 3606987.379 3827525.585 5234253.027 4332038.792 5876356.583 257467.5303 23391207.89 199284.4093 19962589.25 208749.0921 20054264 39466.33133 22648916.6
octadec-9-ynoic acid 12026155.6 11146238.53 10207039.18 7765942.743 20379732.9 19663029.42 9359833.288 7502649.351 12148689.72 6658502.776 3506670.408 1965045.018 1788343.632 986909.6465 3553641.73 2751508.543 1927371.976 1272612.156 1714319.003 1271437.738 25505708.53 15833059.12 14764878.26 11920391.84 16911797.61 10072858.26 4820100.173 5450899.521 8709466.407 5189451.901 146297.7872 120718.0241 109697.6453 7596730.496 128006.4283 6684367.465 136019.498 7380436.892
pro-pro-pro 5926227.685 8996481.174 5485146.905 4347306.719 7154965.047 6086465.295 11169912.83 7274627.463 66550.70653 39597.81416 12984461.16 7905670.292 8271736.764 4534478.739 15608666.55 8161771.49 7684483.175 4235430.044 9226019.808 5537467.344 8972627.838 5176597.909 10595830.36 7374689.327 8180420.634 4564396.152 16552707 10428366.22 10988516.06 6458054.744 68539.4788 16577022.93 2333659.169 17112053.28 45959.73015 15975190.13 55634.39117 16760518.32
Val-Met 9527116.027 11994053.34 12973660.42 9517175.413 11447510.15 9318627.192 10566348.03 5246562.735 21859801.66 4312515.948 19494107.67 9000611.653 19243424.58 9157430.638 22949208.66 9139873.986 17267321.26 8230083.753 16838480.63 9301770.317 18713362.95 7385047.167 17923235.87 9044372.681 14858983.65 5509845.629 12991309.19 6789582.264 17411083.9 7646400.439 33087.48782 17150067.02 27530.20533 14303595.71 26250.12775 14425552.82 27514.2011 16326368.14
Minoxidil 1408466.969 1213976.874 1037797.765 724385.9949 512621.148 434420.2526 282696.9219 176221.555 1012515.744 300542.3819 23825438.25 11817839.15 593268.9885 273566.4087 614504.7382 405561.0916 2604077.162 1397697.162 675416.6756 404153.7178 5394532.069 2665406.702 4930147.896 2795706.854 4396641.038 2029058.075 4048184.126 2856695.893 3251583.927 1673121.404 29402.35781 5057398.2 45790.56195 3210384.629 57366.87924 3125568.343 53157.60783 4548407.634
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 10329453.35 9583901.488 15048515.65 16501347.13 14173410.06 13112233.2 14265919.89 5491458.25 16063033.64 4574974.849 12963799.59 7683002.524 23044060.74 12769333.58 7130402.81 4673123.326 13042408.39 7768943.846 10238161.56 5912176.692 10306698.66 5105606.003 10859090.93 5946860.276 11332471.57 5068292.532 14265251.2 8213222.645 8716439.267 5584121.399 42181.20354 14031183.66 39754.26489 14418186.13 37300.91037 13070051.04 37233.749 14214669.2
4-Hydroxyprolyllysine 8523219.103 5101419.562 3785902.3 2478503.963 3697727.758 3182369.355 3153731.378 1986776.277 7049287.947 1440914.48 12460579.56 5787501.824 17090851.05 6517005.189 22206901.04 9387624.513 14726583.71 7509406.745 12986490.29 7508519.821 7102105.567 2980350.641 5580335.083 2797798.331 2628243.13 1282096.197 3969590.82 1737904.779 4186324.853 1799353.948 26485.33733 6754614.098 82292.4423 5840145.356 23832.06115 5719070.342 72552.6056 6519432.546
dacisteine 22856784.03 19174108.16 8328132.26 6683657.827 8533616.944 7668916.598 4677005.577 2805014.843 9443066.286 1863808.887 9785744.138 5110783.128 5150303.013 2718619.2 16414621.58 7171247.312 2605640.338 1326827.461 4455937.487 2571981.108 5796159.907 2545090.156 6591793.014 3541632.285 4452551.583 2014654.583 7653713.5 4114321.857 4806795.231 2351804.408 136571.9028 8960945.145 139060.9287 7685178.926 134983.794 7262790.592 139340.4898 8682819.063
5-methylthioribose 8158062.53 8150298.344 14190989.92 8710585.61 8090101.178 5270860.755 12870000.28 9115539.42 11041952.21 3208448.747 14187229.51 5973806.492 7815035.992 4020297.099 8474169.249 4292382.679 9639502.87 4579104.457 6989149.045 3956081.481 15384924.52 6473550.049 16527795.62 9828326.216 8376260.578 4592668.352 22631746.28 13607616.72 12135192.51 7923770.451 42823.99754 526172.0574 37834.85533 14281137.35 32939.66824 12772939.26 31704.77735 13898377.4
Prolinamide 12742274.2 9830953.482 16503340.1 13079435.35 12761769.53 10117433.27 11050939.3 6759430.315 16798091.39 4842307.386 22425879.39 12432934.83 7927754.005 4538867.01 16300044.65 7025543.296 17966301.59 11188136.07 12625455.06 7686822.327 12516792.91 6327229.78 16873746.46 10262896.45 15850364.64 6701934.443 15878519.54 10985894.63 19354876.58 9998235.839 31645.53043 21151989.63 33358.61258 15110043.54 43237.36399 14755034.11 31296.27619 19643849.89
Leucylproline 4864622.693 10184599.49 9307938.111 9410218.42 8889259.224 8743917.928 5552440.727 4791533.753 5313936.971 2910818.324 12465752 9323079.546 11571096.6 8852391.115 19081599.79 5710885.286 8540553.739 6385987.123 7878815.118 5895761.074 24363591.87 8329894.514 13411385.35 6619733.636 11064831.71 4792091.547 10921246.76 9808654.154 19389117.31 13482209.84 61616.4941 1511982.095 52698.74037 9019846.734 47300.81929 6547420.148 43939.47977 8387492.836
N-[(5E)-5-Heptenoyl]glycine 12168390.78 12881032.14 11901463.28 9621245.564 14163561.06 12595609.82 16399790.56 9280413.202 19428747.24 6767492.191 10509812.62 5959774.393 9665438.225 6195914.22 15727860.98 8577758.837 9303641.479 5279422.081 14923569.85 9358149.315 17353076.53 8236796.177 14326287.71 8570886.549 16049996.62 7784049.037 20224814.9 11748794.01 15118211.97 7755523.14 149257.6859 342157.5904 101222.6608 16369891.75 62969.92742 15589983.05 61587.12164 16135808.57
NP-020454 9672695.555 7320325.478 7219344.928 5896205.21 9099097.258 8670134.375 12332330.4 9751859.189 14741461.74 6777481.121 6692779.648 4921759.535 11192860.63 7531849.681 11808106.03 8388486.47 8740542.374 6444758.421 9168482.609 6347325.851 9713691.884 7427229.501 15132212.18 10113641.77 7684228.628 5488182.057 21277251.63 13953458.64 15755160.38 10595430.45 109936.1564 18942891.1 216883.3694 10812205.27 365683.5962 12663330.46 141343.6916 17322215.12
DL-Ala-DL-Phe 7437975.41 6866228.506 11681923.68 9711269.749 8249295.047 7003018.108 8664869.137 4802981.586 16475032.83 3656067.631 16219833.58 6755554.866 15285892.51 7970333.271 22055130.28 9783651.119 13073581.75 7001729.177 17119263.94 9528773.337 11807357.44 5002029.698 13702481.18 7236193.458 10898633.55 4326301.91 10415941.29 5864374.051 10436459.87 4861649.885 35283.4726 1589839.155 118677.6008 11920457.39 92919.52843 10805022.59 96297.05973 11618008.58
1,2,3,4-Tetramethyl-1,3-cyclopentadiene 19885912.61 18523464.97 18174848.34 15069351.28 22041763.22 18010607.67 19117102.48 11398556.44 17618614.42 10399529.43 15132303.45 9822743.399 11396444.76 7996430.059 16021118.88 9837151.78 10743842.12 8369711.38 13900435.95 10735741.02 20611816.31 12370087.47 17631107.11 13213886.45 19519537.79 11860158.59 10452264.02 9064996.242 16977174.73 10679943.6 8995248.687 17093452.97 91481.97399 16666908.48 89361.31436 15687658.35 76835.03628 17010339.64
Supinine 5785850.429 4748679.388 6148084.881 6255151.176 6187244.046 5734376.585 3313841.323 2652116.709 7566747.501 3377413.911 13325624.8 8589062.269 20664194.81 13263195.76 8685962.89 5829447.202 10886279.71 7932638.116 4706814.177 3185859.929 5871361.952 3509413.549 7045217.822 4897604.785 6238058.547 4111331.535 3451207.709 2940840.184 4343330.417 2855648.917 31458.90346 6210253.97 187056.6318 6956219.245 163395.8201 6393785.177 136884.6269 6459268.763
Serotonin 3285693.605 4646270.41 5845053.065 4973608.671 3583349.17 3338121.397 20111651.76 15607124.64 16411512.33 6273441.871 6099490.296 3490846.047 5958858.435 3723599.736 5797710.379 4807960.875 4560918.046 3093006.421 9325685.047 7123256.004 3496015.942 1046317.704 12652681.64 8422662.262 5174794.883 2938654.351 6611395.954 4903080.033 3756759.023 2299422.816 33863.22776 13208516.25 33003.40715 6439213.851 37450.57504 5788977.445 34652.40405 11820307.05
N-Nonanoylglycine 709334.9921 22909718.38 1013164.944 14044753.87 2611001.383 4998072.812 581447.2278 10510797.65 997622.8308 6967934.596 411316.5118 6460827.503 263167.2779 3995696.724 226547.3695 5735537.865 361718.1862 10206260.28 548715.8337 5005824.232 2417213.787 24115200.93 930541.0981 22500814.09 416225.2421 19599080.73 2120277.226 16076204.12 435753.4556 13091117.14 189855.9811 1782938.273 263821.312 229017.8898 184053.6902 1041877.764 135474.2656 1782938.273
L-Hydroxyproline 10267448.21 9313921.503 5829715.411 10631410.21 2807272.321 2838630.84 2180763.415 1874008.848 10015761.22 4832596.991 1441594.027 882036.5312 1141387.363 934075.4547 1874831.159 1770463.199 2137019.995 1755428.709 3045091.63 1507704.771 11904568.8 7405738.178 11318177.91 7425878.856 19807162.47 7402060.445 16926943.72 8843607.962 10249891.6 8883684.667 162985.034 6800538.056 124353.3847 6943408.204 13710.88004 6807501.872 119791.4096 6852760.981
N1-Acetyl-5-methoxykynuramine 4893926.536 5462375.47 5224765.876 3940476.68 4850556.808 4411975.63 4992188.367 3013089.703 8653516.712 3483732.595 13373594.39 7463688.355 18573732.76 10045342.11 19774854.11 10152528.85 14059765.88 8488907.734 16928903.87 10369760.68 7574414.963 2543597.074 5976011.542 3461980.157 4847018.921 2453442.539 5259428.582 3169718.092 4791450.619 3532540.477 208311.6888 9406376.755 146334.8132 7452365.092 36622.33605 7414887.256 180259.6876 8916847.801
DL-Glutamic acid 5469840.815 4990151.304 10949531.21 8118794.411 5707265.783 5098987.65 8793327.399 6762684.004 12979737.33 6847849.757 9381432.968 6937561.639 8008465.699 6043754.36 9025582.433 6272595.987 20926399.07 16569029.15 10122883.42 7819554.829 3833640.368 1948954.594 5842701.226 7861508.698 6354045.759 3949606.669 9937235.041 8501493.243 13053227.95 9334115.159 97200.96104 10120278.98 120766.866 5136506.869 155034.288 5844092.628 237487.702 9662177.279
1,3,5-Heptatriene 11765917.48 12935657.04 9538676.474 7599582.739 19508429.3 16760961.97 10358951.56 7600512.434 8987901.373 5845302.884 4552328.198 3200160.381 3850137.201 2500752.365 4538533.114 2340010.452 4563729.974 3435441.177 5121218.725 4160465.561 18428040.84 11836736.32 12455675.73 9035717.814 15834724.27 9007423.675 8582698.97 6109530.634 9917639.221 6978536.751 71095.63459 87701.56966 79181.60775 10931736.43 70918.8234 10122335.92 81643.77911 10774812.59
2595 15457602.43 15788636.2 10124990.19 10007763.05 21401548.35 21646358.61 11366243.79 8475551.379 9316113.439 5903764.846 4437797.048 3638516.507 3491476.654 2530204.911 4292323.194 2067471.56 5805918.475 4502066.421 5242318.388 4211018.778 20221052.99 14055802.2 13327371.19 11336134.72 15324930 10851873.64 7721703.038 7385698.002 10539130.96 7318329.91 127944.7238 11534022.98 74835.44277 12021851.02 99929.06031 9569468.108 65131.36152 11762788.31
mephenesin 8078976.414 8010437.984 9444173.629 7852716.376 8079999.554 7757297.757 7531307.846 6014593.726 8477930.438 4995529.399 9724606.7 7079702.934 10938757.92 7189297.416 8430576.991 5293562.023 8596857.071 6299195.77 7004654.933 5531227.003 9264783.341 7096474.665 11716759.1 10746363.24 11612565.6 8329024.465 20047648.67 18432361.71 7719179.373 6734457.63 245748.8612 210686.7515 242018.9083 12563124.42 160276.6441 10606827.1 184123.3666 12081313.61
Atropaldehyde 1104889.151 599214.5963 1086001.984 729102.7283 1412616.067 1393897.974 736617.7861 728063.2846 764425.7785 437898.6594 390228.3028 275309.9563 924125.7586 864733.8317 2433318.862 1971532.831 18427941.23 15516585.1 534186.5926 371958.2663 369482.68 242804.946 1186338.637 1060433.441 690095.4794 562271.5008 1280095.707 1184873.202 515659.3292 512378.2338 63294.39563 1798072.61 24174.7697 2004261.771 16932.99324 1670430.747 15771.65014 1876247.5
Fenfuram 12303634.7 13212523.71 207268.6467 68588.11505 195960.5031 318576.8594 3826870.415 2477541.322 103438.3111 574548.8799 349943.6059 182691.0454 102545.3445 31579.87436 3408160.175 2287182.319 18580126.98 12954534.6 1338016.893 1053963.983 7219228.69 3780568.777 5023440.378 3014663.924 4675081.81 3057117.874 1415509.873 1338604.522 4058771.434 2205625.162 57247.43546 294145.0397 62286.44591 4291333.436 63626.82093 3389152.22 63257.53602 4040565.79
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol 5204753.98 3840169.764 5133015.987 4049562.339 6522940.432 4216379.106 17454668.41 11596554.95 4447110.753 1671148.89 4962270.491 3120413.063 4531996.284 2884158.908 5418135.866 2822333.189 7268224.305 4783486.191 5588686.62 3756134.193 6971439.247 3854851.214 8224417.408 5161371.996 7105052.253 3333550.525 9065444.556 5821155.17 14337896.25 8335557.061 56590.48832 8679980.966 107870.2689 9245819.72 44839.74961 8507001.311 43307.25981 8886153.066
Glycyl-L-leucine 8393528.503 8215336.692 10719478.6 8804199.163 11171660.62 9180650.816 7988792.193 4220737.117 17266200.43 6070274.519 15898985.5 8977280.329 14051720.49 8175185.655 19400022.73 11056062.21 14105909.01 8128335.219 16067603.05 9858432.616 16669109.11 9059517.732 12407445.43 7718673.371 12190454.77 6432826.95 10161515.23 6183430.832 14696648.44 8406691.281 27154.88129 166590.4385 34691.96287 12274514.46 38792.94963 10858578.53 25093.49087 11938713.16
salinosporamide B 4208220.409 4114936.293 10922850.48 8159712.121 20226645.03 18433407.86 6348759.188 4168911.42 8256584.572 2838243.816 8549658.451 5343343.822 12831574.58 7798885.516 4097337.095 2207159.819 2439670.895 1502158.271 11269873.05 6815785.011 2031394.651 925959.2491 4851075.049 3123743.185 9441904.116 3750050.375 6191314.907 3285903.775 4141117.453 1971615.088 28034.77667 8077954.875 24846.29583 6487969.409 23355.68394 6145526.364 23446.70248 7605821.263
Dihydrothymine 5797771.347 4404662.064 3923931.505 2984854.956 5465489.753 4864050.454 8720936.319 5699261.531 8781825.361 2644482.991 18092785.26 9713099.267 3958511.366 2177227.842 6197412.06 3013272.34 9357234.179 5549220.467 17930420.04 10772557.55 13859771.96 5899446.082 6017139.904 3625854.999 14611021.3 6463163.442 6547526.274 3583613.726 7424844.794 3612880.061 25585.5166 14548446.32 87132.55471 8863236.597 76271.71978 8384015.508 91711.44185 13647785.23
Valylvaline 8423310.227 6229775.518 12882745.38 9443790.339 6049186.536 5339611.916 8074323.652 4973330.544 5674856.561 1639612.294 19039009.33 10115884.53 7856791.344 3766338.375 12450791.89 6696909.304 10078623.29 5572452.619 8747579.547 5475679.09 10709355.11 4410532.803 9812760.505 5598773.342 9484253.022 4053417.821 9828722.872 5502796.752 11344835.2 5569281.844 27167.2792 13327013.82 21442.01733 9276840.744 20297.99139 9152632.479 58381.29314 12286603.96
Hexamethylenetetramine 561249.0862 5282649.385 4003673.736 3455029.696 4556040.937 3623419.065 1511882.293 901820.4099 2344021.159 1015179.837 1963027.006 1152688.481 19660415.88 12397779.35 4904308.736 2695053.047 5348498.706 3315707.076 2094472.755 1226136.958 750055.077 394323.5039 4137069.193 2760043.067 2129449.382 1220438.507 4193296.566 2581804.339 556938.5375 566171.7108 55157.14931 1215846.291 39011.2173 6840660.709 34678.42238 5951230.67 33858.12804 6616677.024
L-Glutamic acid 7371012.283 5337532.542 9064285.753 6200837.525 10370245.84 8841072.068 4624755.07 3540816.4 9572026.57 4291477.795 2863611.733 1807151.758 4783409.999 3133463.632 4987340.274 2795008.306 5827663.759 3608403.203 3397648.707 2505285.672 4447251.308 2597227.234 7239843.787 4234212.202 4055672.401 2196659.58 4364870.441 2587276.748 5806375.399 2852657.107 44799.92837 13150049.1 28549.66001 10708688.3 22085.33422 9318069.383 17083.8794 11944384.93
N~6~-(5-Oxo-D-isoleucyl)-L-lysine 1558931.197 4231096.732 4648854.27 3432076.749 5017724.349 3881380.687 6472901.795 4624544.249 7003340.908 2459786.77 13054921.6 7159400.126 14561034.82 8636689.347 18207042.4 11189828.44 11323841.47 6504375.057 13788470.08 8974615.061 6966869.67 4355400.334 6657439.588 4659878.96 4107495.406 2516719.967 4926342.669 3133393.338 6454694.498 3772954.371 51762.87577 8605772.062 29078.15299 6290682.39 26923.59111 6355616.129 57282.02373 7974626.279
5-Heptyl-2-oxotetrahydro-3-furancarboxylic acid 12461418.43 13176633.93 14352195.66 12509841.6 12560808.09 12257993.32 10601577.75 8018645.095 13574470.23 7911820.891 13556408.76 10705804.16 13341717.54 9266552.658 12706418.34 10607470.69 12435436.44 9923242.187 10277153.85 8846451.539 13819474.44 9738396.578 12594726.85 10535045.5 14005731.03 8772860.81 18321938.32 16005130.83 12181337.64 8814192.208 8293467.376 336346.81 157989.643 15002794.43 132595.7998 13780355.82 7342188.665 14715974.67
Rimantadine 11451891.25 13096281.54 9592642.78 10050546.39 21019108.01 23354611.26 10196712.19 6208503.74 9647949.359 4587851.726 3965140.604 2583973.257 1784061.537 1335101.86 3281833.241 2106012.573 5641675.602 4452728.626 7188232.977 5080739.703 16864982.61 12828515 10686803.51 9433289.061 13093778.71 8106611.271 4457234.499 4542339.091 6806873.358 5223388.067 99738.48075 99429.22331 79264.17017 6929538.608 67990.01033 6294005.341 57779.34736 6743617.025
4-Methylcarbostyril 8779720.315 7521193.003 13836441.17 9186284.218 8917072.348 6935649.27 13643766.49 8320206.115 15377454.37 6895263.954 14504344.13 9067288.737 10913992.32 6244746.25 13186135.82 7228121.495 8820158.417 5679467.686 12772289.81 8893066.709 6458535.848 3126232.136 11160557.26 6793643.19 9146675.451 5234568.86 7608214.83 4628132.691 16785482.85 9439235.538 36699.54916 7748883.056 46786.12773 6457185.666 60261.28463 6797827.784 142336.0937 8149098.957
1-(4-nitrophenyl)piperidine 848888.6008 424544.2589 2867451.762 2387247.716 616912.3042 427420.9099 572627.8753 583901.5107 754885.134 210769.5194 365014.9003 152718.2087 279399.1516 158143.387 1554072.296 1012724.458 1234963.784 751198.5873 1338989.67 865904.7665 11998150.01 5423783.885 11728676.63 6585225.564 9197579.811 4403663.617 18675367.04 8850767.19 12603717 5899242.866 52321.58342 1274553.977 42362.93819 5403959.043 35563.66455 4346436.142 32419.70479 5116801.686
Tetramethylpyrazine 6127827.997 5628479.414 7127621.679 5529418.609 5426340.874 4706913.44 4355092.879 2707894.832 2723447.941 915616.86 3786802.816 2163652.456 18385580.66 10646811.92 5969967.985 3267352.81 11050089.16 7104679.444 5086232.771 3141207.479 6430113.103 3359880.405 4544195.622 2835947.081 4433666.069 2322729.437 6719061.854 3997995.969 7870789.841 3331587.671 27045.99989 269147.6325 27089.36906 7590167.894 24861.43444 6892514.266 24884.02543 7427392.23
Kanosamine 17354521.85 7822874.282 8657919.267 5885353.165 8717737.346 5421495.111 5260586.818 3971371.246 6741018.817 8984203.49 6399289.53 19606675.89 6744268.469 3774286.222 8928249.048 4933639.026 8021818.422 5400061.071 7976762.345 5171607.055 4798199.134 5693716.03 8267531.262 6681858.638 5185101.356 5605794.925 8990545.164 8447601.882 8833669.449 9657851.169 40307.7163 12731702.02 182148.178 10069501.55 125351.4003 9297198.114 107817.7441 11737185.78
APV 19162149.35 17775159.21 11937689.82 9655324.492 11751647.14 8815484.681 9509907.139 7161185.907 10484570.92 5521809.533 5958512.87 4247895.882 5474878.531 4002702.662 5295112.376 3580757.421 4785036.314 3929416.74 4196422.056 3340642.884 7021597.25 5942793.224 10326401.83 7477792.583 10662036.71 7414618.754 7776040.2 5401629.972 6898536.57 5528288.979 9055320.974 10046004.42 186577.5328 8692263.134 202275.2519 8145930.135 8592510.809 9649581.144
6-Amino-1,3-dimethyluracil 1046091.702 1167524.711 1811978.092 1855570.326 2060840.326 1378174.526 1588787.173 3507218.934 156832.1367 183736.0349 3702372.779 7372721.591 1930167.719 5121036.324 2115681.013 5752027.699 1830321.855 6102382.791 1184694.305 2383300.766 8388826.762 16597459.47 2942767.377 8193464.454 3193462.239 13650165.61 5559895.32 17614793.81 3874350.261 10041159.5 29271.79003 90611.0852 25555.85591 2522903.173 23556.59996 2415723.438 20999.57463 2493305.981
3-Aminosalicylic acid 412268.4054 394945.9871 503013.5027 348073.9319 413351.6222 383480.6057 401322.6748 353677.5806 8192397.968 6737699.763 459968.6652 326220.7937 8407188.3 8696875.126 15243771.38 16911231.06 12788824.17 12314546.11 9952594.416 10034539.59 473408.4999 317026.4664 15989181.05 17280173.56 476203.1258 346758.925 459718.0723 355625.9755 875939.3237 1061779.365 17452.63159 97156.40171 19690.08112 5797413.621 28299.92381 4724558.629 17470.73649 5564534.902
Guanine 8795121.236 8947552.21 14431000.27 12627534.12 17615081.66 15178939.22 9198350.661 6629073.128 15810864.12 7564158.547 7387903.004 5422695.135 11210020.09 7234292.056 12350311.01 8242199.328 8044951.24 5782483.205 12105273.69 9067380.067 7486056.422 4440605.486 12185282.94 8560878.566 8198045.856 5404228.52 10282506.67 6672358.45 7730000.215 5192921.261 32494.52732 11698810.15 30542.69273 11023529.85 44360.3631 10053657.7 55592.85787 11599520.51
Psilocybin 9472588.206 7751581.439 15401210.53 13088264.72 8742343.038 8229647.554 11845853.75 3367323.371 15165874.57 3122165.879 11440026.95 4732092.89 7152723.408 2365926.418 11683166.04 3006193.593 6025628.851 5826075.881 11246607.83 4655333.629 4316041.168 1830183.303 10995839.42 6948153.044 10289606.28 2832366.457 9597798.717 9359618.542 17861933.84 5790069.61 31435.00975 11788434.03 35856.22585 12505649.92 40247.16641 15968717.59 99885.08696 11269100.65
Bethanidine 2534321.697 2486311.241 3178676.675 2492636.087 2062920.893 1722815.311 2047618.445 1469178.139 2146387.707 796886.4638 3078457.548 1863599.371 1010957.448 712702.8241 2691667.739 1583880.361 2190197.016 1288444.592 924358.9221 636374.9558 4064340.85 2250455.07 17044128.02 12922997.16 3106448.816 2510936.296 9760255.23 6167954.236 5165502.298 3009561.633 17744.4876 4328013.216 16525.12035 4306943.483 15547.98352 4290571.458 14360.80716 4322478.39
(-)-Lupinine 12692183.32 10250189.43 8073399.198 6541222.054 17696256.87 14795312.72 7920513.923 5450206.874 6649427.273 3884594.664 2812498.127 1426609.216 1550685.034 1141012.296 2146991.86 1364123.05 1598916.38 1906726.526 3771747.306 1762027.97 15981532.48 10186758.07 10925179.99 6805905.331 12332642.06 8216033.604 6135750.072 3704853.658 6865332.679 4614428.973 139832.6544 124824.7041 101550.0168 8851702.948 55544.19897 7974290.716 56287.86879 8650472.41
1-Piperideine 715713.487 3342735.574 2932815.533 2632889.821 2421019.925 2211311.909 2387066.918 2202320.895 834677.7935 641374.7412 5304198.458 3521941.261 948620.4 736240.2208 916982.6037 680638.8161 836160.4545 600196.5066 626376.3184 565856.0583 19213775.5 13949712.01 4776635.177 4197511.982 12285067.73 8659291.138 8998660.98 7428187.192 10043746.45 6333804.879 93347.38947 299477.7729 41709.88171 5655762.853 65492.41751 4767913.677 31543.6811 5414752.559
diethylcarbamazine 12151148.33 11034488.61 9811176.188 7175145.434 11968874.52 9812437.716 8881464.74 4948939.046 13289176.04 3376941.039 17156407.29 8816092.361 16419896.16 8220884.869 12686706.43 5930465.576 14756977.1 8077093.025 10143463.17 5748726.981 8887264.454 3979017.667 15035069.96 8322513.895 6558485.908 3582105.822 11577679.04 6203007.939 9111239.385 4330855.376 243942.6353 11450768.93 233254.9492 10178723.58 211810.5362 9362681.773 22428.97891 11132885.06
4-Acetamidobutanoic acid 5512802.275 5431267.791 13214035.7 11151884.7 7084294.702 6426025.284 7920428.419 6083407.076 6989473.771 3952868.578 4567389.423 2958879.718 3216759.724 2273341.145 5427465.941 3423124.041 7162500.482 5291616.511 5467702.38 4972932.977 15900249.22 9040675.038 12776369.52 10881254.58 11228239.15 7460454.056 11001005.38 9151723.459 12840556.13 9286076.745 21695.79313 13710558.49 125159.0412 12206933.71 111985.6204 10395201.3 136114.5266 13289454.46
1-(3-Amino-2,3-dideoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione 4889562.542 11151339.41 9586859.271 5953680.023 13451039.79 12578590.42 5549784.028 6007143.187 8071296.968 5931492.891 9963191.415 8384225.013 14127644.62 6936661.613 8107202.5 6198011.842 15428999.14 8986501.637 11774741.83 7790155.767 5703512.931 11283556.38 9371329.287 10380280.18 5391716.32 7307220.057 14687317.45 8166125.088 12183338.77 5114296.689 27413.44924 12029204.55 25066.22608 8283571.611 22799.14073 9819752.947 23429.78546 10836098.63
n-propylbenzene 10322205.38 12145550.31 12152841.04 9958987.068 16309203.33 15242376.83 11780405.6 8065756.273 11642626.46 6292405.352 7313825.851 5749501.161 8165266.48 5480900.412 8802193.538 5342688.279 8674930.354 7016936.245 8711040.939 6669527.124 16333430.26 9371466.67 12171917.93 9949344.002 14043260.52 9200853.227 7692654.684 5518569.102 11039801.92 7073495.044 106130.7551 84430.88534 79798.63312 10469681.45 85203.73097 10455556.53 115003.6321 10466804.99
NP-001346 7258156.625 9357073.75 8062592.205 6234732.361 6784194.628 6449592.316 7488424.485 6064883.414 9852199.575 7814039.316 15044040.13 12646016.96 15371938.72 12561813.03 15997960.1 14375293.76 15039608.59 11152854.55 15524994.6 12562036.81 5485913.882 4974219.197 7517505.945 7369130.452 5575588.194 4743884.51 7889311.429 7371573.941 7596894.963 7336348.392 24064.41042 128700.1893 24249.62053 7500483.882 25231.10038 7569708.232 28390.72211 7514757.874
4129939 7554010.322 8399328.07 6200752.367 8146339.774 6033788.412 6208148.1 3069981.644 2353191.259 4718192.306 2084420.705 4224360.373 3365014.413 2939095.988 2139686.165 3499408.879 1913879.846 2419675.549 1764039.932 3109845.034 2261056.195 5274674.159 2898632.891 3922485.943 3016232.418 3994662.699 2732213.375 3980091.936 3004097.298 4631507.761 3098228.398 140341.4742 377563.0156 122804.6808 11140179.19 74281.05948 8536900.069 22638.0078 10232728.4
11-Nitro-1-undecene 9058334.777 10083878.46 6654885.138 5889640.371 13570673.93 16019440.77 6996930.161 4620877.479 5530889.399 3530531.514 6280105.077 4401680.129 3516145.78 3677942.119 4667150.555 2888673.635 8001741.27 6121521.288 9758770.248 7088773.397 13451494.34 8285826.537 8263637.566 6854161.005 15685298.17 10790324.48 10153734.44 8408750.792 7448358.135 5155495.359 87811.36381 90327.48037 3051890.488 10421246.23 75861.33973 10298121.65 74071.23041 10391407.62
acetoacetic acid 12576614.2 11992291.71 13962325.25 11791955.28 15845172.47 13701597.95 11289604.67 7790537.765 11285924.78 5227107.735 13886375.09 9275496.895 16111391.93 9698620.22 12372933.02 7069351.451 9536598.846 6664942.715 10138762.63 7168318.571 10950319.32 7260257.763 10302083.02 7307627.075 10151244.2 6177364.708 8010768.411 5545394.658 8831302.71 4832153.74 119420.9889 411710.7651 84835.45187 12539511.01 72741.51182 10989280.11 62889.07063 12107006.55
N-Methyl-<scp>D</scp>-aspartic acid 4179768.377 4918430.146 7786587.662 5833131.421 8995326.294 7836992.746 7318176.199 4125608.238 8079070.934 2721681.824 11688714.16 5919962.792 11594171.06 5833773.034 14784324.17 6856728.652 10008635.7 5737965.347 9601996.971 4304622.008 11388529.61 4835281.123 8440763.656 4755577.855 8661039.501 3680457.505 6536964.055 3498625.694 7065760.403 2943706.613 27279.42487 9207443.075 24107.85176 7545315.193 22901.52038 7682169.159 25665.4311 8789688.307
LQ1825000 5262151.073 8379277.105 5897914.129 5096941.199 14187337.15 11285330.89 7158545.534 5023631.778 5585682.5 3744609.795 2444864.481 1812731.481 2201620.316 1761602.224 2898799.946 1217289.597 2850637.447 2402209.749 3137682.011 2236382.615 12341259.97 6923647.405 9248015.937 5506046.435 10427565.75 5744387.198 4483909.636 4150089.625 7954063.032 4575241.2 399762.2414 357819.9035 336510.487 7457720.46 357050.7309 6569823.211 409460.1461 7296426.484
ON1225000 15055999.64 13482916.09 14203178.64 13190136 12197431.74 11046422.22 10968412.33 6844164.098 11458633.03 4061300.735 15379396.07 9010345.941 15301909.52 8392308.798 13500399.73 7317350.644 12747007.28 7926067.043 11766325.32 8197998.235 5898772.405 3009852.46 9036895.081 5617981.893 6707916.189 3694050.377 5656679.859 5156116.163 7532005.531 4062929.796 41653.57932 282946.5531 38087.97556 11804896.48 61418.73525 10684845.17 58088.74991 11535800.69
Acetylarginine 5360191.079 3915989.131 12273191.39 8793340.809 6019356.83 5289662.922 5517412.504 3220705.604 5488758.43 1752987.35 8566441.597 4311349.501 5513750.037 2644970.269 5477689.538 2609693.059 5381778.958 2875443.534 5542327.774 3101008.27 11444008.91 4076585.492 5757117.093 3527744.379 9659726.121 4075300.991 5660897.846 3077253.919 7083789.225 3591366.006 25034.96363 14324990.4 20785.43539 8519382.088 20354.93605 7432421.645 22349.97177 13290720.77
Methionylleucine 5165351.885 5947684.167 5984471.687 4349594.7 4686226.782 4422665.561 3523443.36 1941412.138 7473232.857 1842316.144 8388559.323 4857970.248 10474916.09 4175990.986 14760505.91 5423950.949 8525827.562 3899803.166 5778370.482 5005817.195 3537525.633 3226447.268 5988407.252 3254089.772 2918164.564 2089604.413 4795107.868 2871031.417 3079362.784 2948977.536 33567.94696 321348.3005 26302.83022 6027038.983 23517.6435 6020383.904 20749.62595 6025210.883
2949 4538208.261 4880607.645 6244576.714 4594067.745 3996133.591 2763611.855 5096296.375 3745938.358 10729293.87 4469538.072 10965541.2 7511505.824 9535293.842 5614539.573 13524423.65 6222164.738 8159756.215 5558410.287 8796525.469 6087626.816 5977036.204 3875779.925 5836010.649 3630658.536 7545951.964 3556357.783 1878075.774 1092349.366 6614253.347 4124190.651 50436.19839 5725949.527 50535.40118 5841806.626 50650.87038 5203999.345 54380.37985 5820041.379
NP-002854 12056538.6 12358531.16 14052641.67 12023431.38 12122403.47 10694054.29 11348129.41 7516631.399 11369425.18 6768559.726 13832037.21 9927734.272 13419440.95 9535977.376 14218521.5 9953211.062 11696202.31 9784825.704 11333125.5 8149919.493 10848484.54 7489114.487 12478937.21 10458836.16 13028148.42 8012194.144 9721872.138 4543146.157 10448946.34 8149368.95 432355.9464 427880.2042 277846.8773 7858198.935 207910.6726 8146495.102 51119.28985 7931733.4
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 3463821.255 4283297.899 4638785.529 3320966.403 3870674.454 3185933.523 3206654.821 1829474.706 7857843.603 1851647.309 10097192.63 4471083.175 10313293.22 5222068.693 13450931.63 5723432.857 8798824.364 4315936.666 9479466.343 5356489.375 5528784.329 2606049.962 5656540.425 3501051.305 4638163.268 1944810.599 5149312.598 2774299.138 6472347.823 2800058.479 45434.32308 5770635.811 80866.50705 5587033.171 37316.87867 5302716.687 26720.76097 5739469.728
Serratanidine 159553.5964 160134.8177 4524960.742 3550417.997 749522.2717 561464.6283 181161.2631 101590.5834 143146.2957 97340.85948 128633.5813 112901.3966 4689855.108 134235.0078 103709.9855 123814.2971 140662.9251 97371.08015 120244.8446 90329.99177 4844128.056 260236.8558 8688612.444 10642468.62 5656907.795 7105512.739 3680469.324 181771.2793 8327075.963 12555925.64 37636.66752 2794807.199 88101.31245 3131888.704 63756.18184 3844816.2 61288.38465 2841431.909
3-Methyl-1-phenyl-2-butene 8632882.136 9338456.203 7427769.634 5847847.459 14244860.48 12998540.72 6916466.157 4628068.451 6175302.052 3349615.23 3417581.782 2385143.449 3094597.188 2398699.464 3458994.97 1961016.006 3610864.908 2244011.867 3277593.489 2717893.243 14224451.63 8083204.572 7922190.412 6627056.302 10271072.83 6396541.312 6185702.675 4594792.499 5901393.501 4722556.618 1212451.517 74223.01655 852640.242 6804155.015 691878.0888 6869954.222 1083415.158 6819230.593
1,5-Naphthalenediamine 8074146.518 11546542.74 11604401.09 9883718.565 11815971.7 10199604.47 10195568.83 6206857.245 13277317.54 4761366.426 11837052.59 5928525.689 10328950.56 6266484.576 10042689.82 5254235.749 10710195.32 7441465.541 8446777.491 6270701.285 10404853.99 4966372.844 9774288.751 6228739.593 10104288.36 4152471.932 9179250.218 5971973.166 9833824.474 5677062.959 32217.27631 12690974.23 32314.22041 9944647.66 31804.99085 9775081.697 35616.13083 12128089.72
4-Hydroxybenzaldehyde 6240377.731 6590450.66 8078948.19 5995852.479 7833677.895 6202043.156 7375475.858 3105453.51 12443917.09 3073613.632 5251781.365 2690944.991 5313302.897 2506585.836 6158057.18 2576598.254 6235850.442 3332990.155 5717032.901 3128689.263 10975499.53 4333502.415 8302600.523 4712462.978 8698423.628 3312288.651 7989263.649 3994347.317 8843908.383 3618042.873 30652.60019 8030416.081 25942.10224 7541046.711 23938.37143 6775437.988 23688.58349 7921652.372
4,4'-Bipyridine 10822253.96 13404928.25 15580497.51 11907411.08 14206489.06 12533108.37 8821787.941 5408963.16 10455735.18 4218335.961 13960266.01 7117170.183 10969972.16 6526079.872 11664445.03 5198775.256 11499196.83 6583977.914 8071183.465 5121567.867 11659181.06 5227754.125 10104032.41 6317397.983 9880263.921 4166629.048 9662335.088 5761009.863 9182073.077 4040425.663 148524.0752 358140.0945 39864.46359 11407621.93 33980.00801 8149928.5 30135.47898 10490678.21
Proline 5325536.048 7246195.351 5008797.193 6769597.827 5278504.913 5835051.021 3867872.971 4327551.207 4243448.152 2605096.641 2655414.608 3334110.884 2283379.949 2126934.997 2738147.924 3816616.766 5869360.025 4688001.281 2009130.594 3544529.24 3754759.852 3535867.557 4584999.114 4512056.548 1320180.535 2202158.033 5442869.722 5618075.124 3004966.099 3730048.544 144789.2048 9356095.807 165756.862 9007578.254 152294.1619 8044518.096 96434.82095 9169828.801
Cedefingol 4421286.152 3964770.788 5484579.142 3722823.922 5936222.16 4459203.982 6354285.959 2770256.642 3460989.611 591242.0635 4302291.634 1827832.053 6619022.125 2544884.075 13133210.02 5488593.505 3809694.282 1850074.008 7085376.148 3181765.134 3299265.556 1296979.436 3909102.993 1865241.147 3611667.26 1792952.429 5016375.732 2025450.328 4464000.697 2083777.665 29025.63642 102839.807 31336.44149 1749878.415 35495.97781 2052702.3 31438.99487 1811502.951
2,4,5-Trimethoxybenzaldehyde 7210854.578 6563003.187 7426331.318 5708281.916 8196275.187 8248493.772 6892805.094 5670053.481 5437160.868 3442668.651 11317480.83 9444149.028 12206437.79 8801030.632 13658989.34 8629982.864 10711439.23 8056329.07 9615672.248 7118908.507 6710070.503 4832028.287 8590642.154 6608243.613 7577817.889 5453977.119 7197424.715 4487402.814 6813187.883 5317633.383 84972.13013 85421.04261 74933.29911 7229096.644 68496.36358 6149170.604 66213.66014 6950526.44
(4S)-4-(2-Sulfanylpropyl)-4H-imidazole-2,5-diol 948420.8214 1394485.154 1856808.241 876940.5313 1422071.812 800092.1379 653911.3858 476726.597 721486.6853 292638.4368 633699.2759 377781.6893 5980426.654 3497044.185 749928.0779 463940.7105 13447454.95 9727066.358 578933.6254 409505.029 857184.0823 492503.0594 1331782.37 512323.4429 772108.5276 443571.1676 782367.7375 529116.8944 754600.2321 500658.1381 55681.70463 2839724.757 41075.59183 957593.9515 33330.81984 704387.5248 27540.19098 957593.9515
15(R)-Lipoxin A4 15974016.84 12512651.74 11987692.25 12210552.1 11438076.96 11195808.3 10147158.16 6835247.703 7648866.336 3812597.515 14350162.25 8485334.527 10827409.74 7278607.716 13806869.34 8317072.227 10319232.33 7199465.946 8120860.119 6058748.792 10324370.32 6942348.984 9621439.467 8106832.702 7426382.593 4000487.9 8440510.781 7053331.838 8795473.915 5615787.911 111220.4491 99956.86781 75799.14099 9694620.246 62638.51221 8862409.202 50856.16228 9436766.565
Val-pro 5797195.778 5175928.989 8274545.689 5227414.291 6085538.539 4649668.871 3911410.893 2086196.638 7351216.708 2131322.099 4722831.497 2833586.644 5211054.182 2167259.46 7030641.501 3078242.877 6637836.785 3661040.925 7001138.528 3352255.217 9400472.732 3934702.625 10123461.17 5496643.196 7360115.942 2777000.4 9234304.721 4042249.867 11972965.69 5614223.384 30108.30578 9426117.978 25918.47661 7006609.306 23353.48455 7736080.096 24449.0712 8690917.426
lycopsamine 229778.4131 436681.7795 483874.1759 411335.6964 470627.0682 455904.0077 378980.6101 304401.0284 10174210.1 297984.5415 318145.2136 244518.4381 13042628.21 296059.6829 455892.3559 379576.8951 427857.145 370093.537 395075.7287 331000.6474 377049.1494 279881.9063 429034.1684 349980.1737 373954.7356 289080.0888 457856.0775 333268.0073 409938.2678 299687.5762 50079.35519 6033989.717 43626.12018 4728253.074 33224.62469 4164396.24 31197.26653 5662263.138
UNII:N506B45LBE 10148807.13 9358362.667 12471457.01 10824281.29 11108898.78 10360858.28 10384463.43 7361861.088 9821761.854 5455404.879 13337812.27 9631628.594 12964903.02 7917698.649 10668162.98 8120731.535 9028726.418 7185526.18 9713858.322 7917732.456 12730128.69 8079110.545 10992130.97 9112186.68 10075258.26 6202997.929 4209815.383 3927635.147 9122020.464 6464503.444 53132.85197 1816286.362 48936.58422 1992906.494 45916.00232 1767211.936 44438.36464 1880512.467
1,5,7-Trimethyltetralin 10337476.77 6229756.818 7431148.228 6085531.476 12828396.92 13276292.46 7457298.368 5327137.519 6126805.397 3835465.593 3582925.649 2364925.862 2617302.931 1951676.82 3448586.557 2219428.449 4124041.664 2820436.319 4208561.568 2956661.579 13787165.54 8115883.722 8563192.518 6763148.96 8964491.56 6526569.565 6092500.6 4137353.545 6806772.714 5066592.789 541875.3328 72415.20344 392414.3259 6888053.657 431146.6666 6013892.798 465925.5679 6680312.82
2,4-DIMETHYL-2-IMIDAZOLINE 486267.4708 742193.1512 794627.6481 625875.0946 1200370.57 720818.3862 1870262.442 988165.1626 905364.6174 451386.4963 868253.1323 682498.2329 1468369.373 1102972.665 3354041.468 1450875.754 1881198.186 1351086.13 1551090.422 1170575.836 14850607.12 8333193.225 3979761.603 3398864.815 8442496.964 5144862.46 4007890.292 2511399.627 6381382.466 3897039.237 38133.8396 531724.3985 50956.80853 3564179.162 27896.63306 3040921.309 56137.47474 3422201.584
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid 7444956.374 8120937.681 10117185.43 8477289.547 7021734.763 6549867.703 8441783.073 6282623.473 8633093.821 6043221.328 11417051.26 8442911.587 11078028.51 8488950.87 12395343.86 8025837.387 9612774.009 7101576.89 10848355.74 9394000.921 5724937.058 4014968.79 8080235.622 6840616.828 7438286.514 5222673.04 3870319.767 1915627.414 8706449.485 7194298.608 55831.1739 8992892.404 54713.39661 8036112.869 53987.81756 8108010.988 59249.65533 8754051.607
Tetramethylurea 246036.3704 153746.2807 783735.9271 847534.8704 172924.4934 146071.4668 145995.2273 104678.3584 226149.5587 129286.4198 181516.7669 138482.3049 519256.6156 468166.9876 307484.5528 99925.96016 1277386.149 612799.8838 214977.4216 168119.98 179604.5458 103929.7834 140233.9241 151801.8824 529254.9852 94449.30098 664659.0481 349939.515 11732203.13 10193692.69 32108.92439 185288.7449 55689.18968 2038154.79 40911.70834 1616631.294 45147.02787 1933688.572
L-Theanine 6521338.841 5249560.952 6277341.673 4073830.55 6442523.711 5765768.391 5031847.898 2977035.32 11297784.03 3070425.999 7995114.747 4784370.152 7545380.316 4483271.829 9374677.34 4775697.473 6864307.937 3992147.05 7804252.962 4899110.736 11098421.4 5174789.492 6666233.988 4334983.298 7428076.47 3543479.011 5261715.394 2827506.181 7116999.157 3777456.41 39898.33833 7192022.885 28497.80269 4986995.167 22246.6772 6492623.071 21004.66849 6462357.026
N4-Acetylcytidine 2986363.771 3350783.854 7875451.342 6576082.499 4963051.628 4481409.79 6969989.441 4361552.025 6918503.821 2691153.312 4289661.732 2291894.255 2964604.858 2073643.161 7327108.871 4655105.163 5620718.371 3486442.205 8150977.316 4948629.569 5809306.856 3097526.33 8307176.638 5344389.039 9628087.132 4704691.683 4919670.006 2933228.305 12069210.6 7043203.524 26866.99139 6846226.214 51009.26763 6760718.123 43219.60303 6720504.692 53105.97809 6834452.431
capuride 4013131.695 4064437.411 8489082.864 5507991.383 6136674.209 6026467.575 4291306.438 2779482.918 6287122.871 2716823.863 2809056.333 2282252.483 2441264.067 1526937.546 1738040.235 1303669.248 4617750.916 3737955.469 1354892.095 1477036.544 13166153.59 7760614.85 6082235.067 4227982.027 8589605.916 5458188.07 4610433.859 3814724.133 7066895.299 2697757.48 75619.77424 308974.0106 77646.29098 4367530.787 84951.89419 3877064.391 101050.3116 4248713.625
C8-HSL 5878874.964 5632237.058 4909823.909 4038501.333 5440376.883 4833021.495 5134143.071 3395868.241 6512813.228 981825.3242 7725155.874 4349748.499 10973365.07 5595418.498 5501550.65 3272073.822 4801703.539 3054282.072 5826753.062 3895513.452 12352160.62 6711256.005 11282184.72 6660789.278 11420039.37 6253712.76 8522948.459 6005721.08 10368912.49 7226687.319 1555442.171 5336215.335 5982803.45 7222489.027 2183094.563 6515908.065 5163187.958 5890976.776
Methylenediurea 15072944.72 9207149.703 1459302.615 1199090.52 957444.5494 931813.3851 248149.2585 165859.0927 863928.8331 463994.2116 7762181.078 5621567.331 590305.9914 491560.2487 275329.4582 190460.61 944955.7984 896175.0501 364965.8532 242672.6812 3941212.152 3004187.506 4631321.501 3226415.973 2333664.262 1619714.938 2427742.534 2017473.428 2523026.945 1760626.392 55669.39638 1740819.315 43128.65547 2533887.852 36659.65721 2109884.908 45354.91811 2046462.328
N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 1931296.014 2188479.803 3682221.896 2921137.337 2959860.025 2669514.019 3908473.254 2854478.183 8981436.448 1707055.561 5974960.382 2819360.038 6782219.162 3172007.587 10717861.59 4602408.202 8990364.612 4471412.997 8892789.184 5838283.522 4265000.733 2038782.441 4682508.595 2394998.584 3572573.078 1430974.4 3316628.994 1910830.716 4957013.488 3545420.758 20418.45607 244037.0248 1896686.347 5028566.738 2246386.639 5430484.674 1052706.912 5044318.349
EDDA 4611424.197 5440664.968 3155344.838 3063744.963 3406012.685 3103469.684 3271117.363 2696937.856 3002334.04 2170001.897 6741343.893 5165457.448 8637687.378 4812585.599 12063563.52 6025190.46 5518267.686 4351027.908 7357675.196 6873366.123 6849629.503 2721478.046 3822073.141 2641166.885 4862566.377 1602557.324 2815092.048 2449734.517 3670402.448 2448544.865 40801.31 224456.2224 37200.35823 4460797.626 34726.09029 4261207.923 34092.34139 4413765.178
Salsolinol 9806544.078 8589150.245 11362696.79 9582393.617 9308733.518 8676823.528 9486106.616 6605815.881 11137073.8 4645247.822 8596837.414 5734754.478 8648517.283 6011834.164 11797061.98 6749147.774 10346501.28 7010960.079 8492508.124 6480142.231 7323141.71 4226942.357 10378356.66 7442584.379 8346186.152 4735854.742 2967392.688 6307600.333 9858224.69 6934682.829 134280.3599 103454.0463 68598.88072 7967488.951 55745.71352 6862528.603 41225.64198 7682215.302
meprobamate 2433605.815 3471974.422 2397461.894 2570862.343 2654497.849 2137078.715 1856735.214 1442065.821 3802135.043 1252572.033 11870865.27 7314092.112 9564068.026 5322179.062 10664026.2 6237682.812 8027160.225 4464556.022 10368590.2 4448981.944 5185207.486 2553200.483 2836969.569 1857009.775 2541939.571 1396835.994 2322044.224 1140824.296 2914245.577 1652160.429 59223.1281 823122.8435 40796.4774 4174116.588 31471.50605 3536668.1 23191.93451 3966983.198
5-[2-(3-Furyl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid 6908454.055 6200384.335 7381480.78 6416234.286 6325299.445 5895065.697 11077248.73 6356113.78 5924983.132 3137715.758 7990702.655 5382220.495 6333270.909 4039842.869 8985431.511 5280971.362 5458136.983 3683355.769 5516208.554 4747019.003 9103583.075 5603518.058 9473600.942 8371642 5824113.961 4194281.172 7583601.383 5810828.813 9521494.366 5955422.167 87000.42504 88450.00667 76204.91303 7540123.076 69753.08401 6646321.672 64988.1031 7308248.155
Formiminoglutamic Acid 7615528.768 8203915.468 9737801.489 6458599.651 9680553.735 8037261.595 5592376.516 3656990.539 6950936.448 2832856.287 9576499.353 4846853.64 8544727.708 4441702.449 8976856.013 3842265.674 8269086.848 4763199.552 6131802.773 3550385.259 8560875.578 3954625.429 6529099.12 3789873.785 5221365.445 2092717.349 11712729.48 7153563.004 5980094.456 2819563.563 74310.25839 541004.3488 55147.47105 7470813.298 46486.96079 6255711.728 43179.62803 7129482.659
asp-leu 3745392.987 2887240.821 5183277.942 3101468.455 1991709.963 2849194.038 2548359.314 1078309.999 5562723.642 613054.8017 7174202.413 5940282.958 5570501.044 4396954.567 11259979.72 612727.799 3453479.739 4448012.212 6384515.372 2951784.803 4684616.02 3598395.737 5138768.494 2979332.386 3937260.498 1512433.733 2623309.564 1407449.081 3539768.456 1455539.122 53341.63843 6961650.956 53366.92983 5236009.089 42906.10974 5499668.152 40215.50147 6304274.776
N-(2-Amino-4-methylpentanoyl)glutamine 5475623.045 4120525.943 6609850.939 5305427.679 5113472.816 4497321.194 5214668.362 3035839.665 9314733.436 3452856.191 7779566.258 5271465.984 8680162.624 4726475.473 11027889.88 5514716.322 7988690.85 4637964.989 9221892.103 5532459.674 9455822.111 4736697.596 7610940.034 4690205.666 7585003.39 3740939.294 4946533.006 2804180.376 9007375.348 4637431.428 25664.44605 7232781.582 21871.37392 6519969.4 20706.65108 6883650.875 20269.08718 7023805.566
1-Linoleoyl glycerol 8075734.866 7605142.023 8177721.296 6302002.706 6077997.858 6423006.424 7246709.831 5148802.013 7691910.612 5016670.776 6889761.054 5763319.617 6054269.088 4833451.506 7127249.386 3570371.966 6573289.567 4785694.578 5176286.534 3675187.004 10992923.81 8243866.414 8377336.856 7396509.275 10935042.52 9594558.422 6394095.743 5286104.622 10428476.69 6630115.556 353843.9431 6737225.828 390679.6194 6300130.248 53683.13578 6363153.246 186050.4541 6626124.435
NP-002322 7884560.049 8046230.222 8294077.084 6135318.861 9902646.857 6889615.119 6554244.519 4561733.207 8526333.407 4376245.658 5781178.417 3858794.897 4480584.809 3285518.511 5046585.315 3428504.905 7330750.2 4684686.677 5088318.442 3532356.465 12151318.38 6842211.829 8178386.557 6077555.985 7238100.491 4605922.928 5473569.637 3160861.695 7351953.901 4306868.467 52596.21161 108333.1896 48145.28665 6623523.626 44919.05142 7212606.801 69591.97821 6769621.273
cis-2-Carboxycyclohexyl-acetic acid 8419980.165 7648740.636 5151311.283 4423697.436 5275999.125 4366215.214 6219035.799 3710524.181 7144773.362 2203496.588 9888820.7 6015404.225 11042492.41 6412028.192 6733050.801 3367305.63 5156859.671 2957708.044 6269901.523 4421278.666 2856028.444 1468316.035 5196022.054 3166625.325 3324883.975 1621388.644 4405910.824 2475719.98 3351012.707 1786145.946 94997.13776 6265414.648 29599.87764 5542388.498 27094.40025 4943670.994 26798.32452 6056073.69
Melamine 231949.6613 423507.7301 367243.4935 290504.4532 385245.8938 278402.3319 380454.3465 273916.802 836519.8797 454257.8756 1412699.559 925045.1729 956675.8162 672446.0903 884505.7073 616093.8328 640088.6282 416630.0413 379196.557 255919.0567 2335154.012 1329486.292 1667969.694 1288390.445 1514879.11 1163871.082 10780524.71 7719154.256 1756450.443 1401634.927 16178.22232 3105265.424 17204.4866 2048575.299 18694.87154 1878567.518 25825.60722 3018174.218
3-Carbamoyl-2-phenylpropionic acid 4018205.396 382266.031 445782.863 399987.7748 11339893.94 9721271.005 475373.3843 353359.2054 490991.6315 216572.1415 479470.5904 298565.9477 389081.3599 255503.7832 447487.2395 330683.621 474939.7208 350740.8933 376117.3791 286025.2865 2607826.895 334815.7159 523943.0967 367405.416 455795.4679 269278.216 717669.9969 509448.495 4947624.79 783227.0621 38485.58543 7623022.737 25383.9064 6572811.867 24523.42419 5953735.198 26777.28049 7364021.457
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 10824998.18 10711098.51 10858533.18 9045373.717 10035383.32 9030562.552 10255634.59 6749327.767 9359153.24 4272923.672 2363283.339 1403859.373 2807666.34 1764884.487 2875373.687 1335746.05 2648760.558 1481683.51 1909304.672 1627377.796 7450738.149 4427284.491 9742640.806 7500686.758 8678074.359 5672275.835 6427485.793 3208534.106 8669323.318 5597019.346 74187.78025 77238.62468 69068.56582 6520327.586 65450.13828 6316394.704 64359.5718 6471429.847
11-Aminoundecanoic acid 6420577.236 5674445.177 3770206.16 2952819.529 12452058.32 10789340.11 4206050.177 3410049.961 2918659.974 1473648.607 1170654.831 765192.0965 973459.0791 481770.5916 987768.7759 806585.1164 1144088.577 821758.7751 1113545.621 883908.1027 6130171.364 4134523.5 4775475.702 3664261.117 4860995.459 3746434.884 3769713.436 1979047.448 3130991.463 1898791.515 122591.4075 633599.5389 146291.2332 2456018.223 493957.7556 2648355.821 477369.7012 2506577.515
Rilmenidine 710755.7985 726163.5306 1354973.218 724283.9328 717451.0162 650093.963 662632.1442 336208.8557 769064.7851 334562.8989 883475.8616 961670.0945 821559.3747 322903.1051 797523.3989 651955.2558 471814.6264 387972.7334 536554.5282 405469.4526 11747121.23 6664799.068 2419278.522 1976581.113 2749710.535 1370847.078 1204557.382 1084215.639 1174136.634 378797.322 70718.67098 269662.6715 71274.01692 1894407.763 65815.03113 1533374.046 60967.45262 1802743.56
Oleoyl ethanolamide 7489627.203 6830185.275 10896966.47 7802918.65 7985096.903 6934987.35 7312160.781 5417339.549 8332885.596 4970324.378 7229774.314 5217984.171 5346423.975 3603611.292 8536258.914 5524296.815 7997736.227 6204668.948 7988361.637 6861924.123 7076594.419 4736347.968 8588931.209 6791412.354 8074186.991 5921947.074 4833306.274 3346317.546 7489615.712 5780621.026 57514.68562 59967.41758 167464.8653 6858854.859 99057.12536 5593379.204 56878.24712 6582815.619
NP-017152 4275477.213 5208092.818 8713106.297 3968043.832 5944106.596 4295707.154 4907959.189 3125312.931 9907654.713 1189350.256 206478.5205 486004.982 1201838.27 86853.00431 764078.5064 273399.7087 100402.6897 337614.1254 246161.5052 89343.68958 4192593.406 1404623.33 4564786.218 3269320.6 5274503.723 1614891.734 5122119.28 2050737.135 5519402.765 2519711.533 1515752.359 278570.2765 68118.80206 4244742.933 805251.0512 5780757.016 70104.68412 4639045.151
Hopantenic acid 8506774.312 7482151.9 8329511.198 6716539.709 8260742.929 6229227.834 5121240.388 2649019.797 7542495.972 2803380.265 7220998.124 5048751.112 7536688.067 4047357.848 9703255.274 3989448.553 10055646.01 5271056.11 5127939.648 3403777.387 8660848.977 5857694.416 9816324.457 6370439.789 6817931.885 3474446.422 9072154.853 5636750.241 7021575.317 4035952.041 246579.7262 727088.0702 767592.4893 7239210.778 179692.696 7591426.009 196000.8731 7325155.439
Thiorphan 10914337.05 10168967.28 4756513.197 4378526.548 12139184.96 10732957.59 4002219.667 3348384.585 933377.1515 327288.3784 1516931.83 981711.0996 8101372.443 5932756.334 2636784.847 1896978.166 6870840.163 4878595.766 2993540.481 2077173.696 245505.7984 137060.039 313398.3064 209006.9763 254528.8822 165685.1861 230546.8668 175067.534 232491.8199 338223.2518 22914.40394 133973.7371 19619.7828 2701376.431 18116.15937 2529068.857 20929.31459 2655854.733
ile-phe 2524420.007 2529496.605 1383780.991 1345152.284 2036706.743 1826009.188 1013810.452 963557.6719 1909516.52 964244.8007 6302234.938 4636272.296 7517083.033 4856754.509 10169624.28 6292798.727 5413669.331 3907974.128 5029852.889 4142234.122 2887222.601 2250889.775 1913048.417 1696910.685 1618443.145 1073785.468 1627104.081 1311929.285 1429496.877 1237463.299 233551.1925 1701924.072 207406.2609 3250312.426 155853.3216 2636280.764 136820.9167 2359331.405
N-Caffeoylputrescine 1713612.114 3016301.39 2496162.23 1826098.76 3430267.95 2400514.281 2238022.899 1532934.072 2820394.961 851596.1098 6838599.332 3802799.449 10840143.38 6051577.04 10175583.75 5512010.845 7364154.781 4266481.009 7110048.463 4605842.184 2818370.494 1407744.347 3184893.848 1849714.184 2305983.027 1149181.004 2454615.957 1552216.394 1975483.844 1162374.25 208536.4333 995662.811 320951.7199 3716941.949 443489.9069 3467908.45 609420.3739 3651860.215
Carteolol 1253837.199 1733320.886 1121687.827 1367547.719 1453580.891 1235106.804 806383.8125 1174257.851 2636868.328 1518002.265 6183924.077 5127722.485 7626040.366 6181841.564 9980143.273 7142898.002 3495347.285 4837555.528 6248019.361 5430423.097 2303851.209 1401457.324 1724974.486 1820054.946 1256376.828 1441154.99 1488055.801 1209949.559 1599721.27 1267792.422 26183.23144 2179520.831 162006.2459 2765296.304 633760.7429 2163584.516 548554.9207 2383083.652
Aminohippuric acid 4852956.453 7404676.107 2995416.08 2375257.386 10067841.16 7993189.822 6439574.777 4004907.654 2950858.358 983317.2358 3012072.092 1905860.479 6086215.592 3499623.759 2428469.453 1487186.598 4809148.2 2888747.471 3152475.4 2042602.822 3369525.861 1648043.623 3934306.796 2942204.653 3512526.824 1689274.727 7306336.197 4183904.102 5153686.205 2860915.123 26740.02903 4821853.496 50358.66754 4621301.207 25586.35581 4303389.281 26589.84782 4796226.021
NP-011548 6945152.75 7028285.24 8470421.573 6563443.746 7405692.641 6722751.502 8918174.207 5098687.011 8195848.061 5717718.488 7773413.235 4761036.812 6340349.214 4773663.181 8363264.019 4762621.373 9698630.488 6823659.339 7064921.375 5033059.662 9056309.472 5782310.077 9414657.332 7152860.133 8260467.464 6055475.819 6125007.849 4883149.237 8243375.191 5978652.345 146527.9534 178095.6873 201428.5091 7173063.515 176018.5714 7516128.902 193997.5183 7235555.304
pentobarbital 1443416.4 2509806.726 2113616.623 1548638.812 2571298.975 2065525.823 3628497.482 2433308.401 531071.2074 249845.1793 13770391.48 9559357.862 5534287.051 3427974.554 4219651.396 2829697.367 2478307.016 1982186.39 2582868.043 2264956.674 1824653.114 816061.7743 2423798.929 2010538.571 2315931.058 1437983.543 2179162.75 1809630.546 1951548.429 1150628.501 104498.1329 99870.93087 72310.13927 2697333.643 57887.09053 2437931.48 45443.03274 2613341.096
D-(+)-Glucose 5590424.941 4047851.501 3946235.125 2894294.902 4190611.476 2615637.269 3189861.269 1922181.353 8518889.505 1652498.8 5170684.209 2950857.053 3538118.228 1605608.753 2801179.47 1238104.814 2401445.239 1981525.142 2840746.595 1552215.357 10835650.01 3184685.893 5689395.402 3068221.224 6506911.623 3555452.246 5784849.813 2558681.231 3257455.463 1466706.697 30496.64694 1691694.233 26220.81788 5010567.866 23931.2732 4187996.924 22978.88914 4802046.102
1-(4-Hydroxyphenyl)-1-decene-3,5-dione 467159.4618 262846.7085 7150580.935 5884470.342 1533194.619 1458104.026 197679.0565 171835.9016 215606.2027 140791.1498 197077.559 250510.6347 4527066.439 3408409.448 228557.9813 161434.3891 226341.0304 252459.9079 245989.7057 181567.7581 5916889.234 4760862.211 6444030.585 9343528.206 4988249.089 5160479.714 6808255.259 4719354.706 9405155.156 8731933.231 50092.50004 221050.2753 116711.1885 4533920.7 59266.78482 4204391.471 103202.4935 4463570.711
N-Butyrylhomoserine 875365.2443 688031.3482 2025980.813 1457412.635 801435.2943 1021331.955 2012402.325 1144901.181 1302352.001 329109.9155 631019.7915 316789.4422 698367.1618 236079.9195 1507389.928 858760.1647 1278016.555 952459.4066 1163889.456 714761.8903 4990301.342 2724077.891 5660304.567 3696668.821 3923935.653 3182793.809 9312904.998 5484856.845 6853885.824 3558476.963 120499.6365 329275.9504 123672.7577 3217829.057 30732.04186 2817956.142 35017.81513 3143585.2
2-Butenedioic acid (2Z)-, dioctyl ester 6325823.767 5966756.578 9459359.229 7444685.754 7309696.868 5929857.374 8515603.174 5741800.026 8412602.88 5051324.346 7482457.9 5632917.655 7235146.485 5330617.469 7898220.275 4956151.588 7829013.447 5941471.964 7685442.433 5374963.463 7887216.767 4192062.238 8317890.98 6752441.953 9091340.88 6687048.897 2075319.888 1705890.638 7045425.097 4759172.575 256886.5773 1586589.334 48375.17604 1120872.702 47228.5251 788252.7796 53701.89483 1513330.192
IMINODIPROPIONIC ACID 8269666.072 8425079.956 6200887.969 4213819.928 5533736.697 7285364.447 4136159.862 2704632.175 8287331.067 1760976.177 4066362.463 1256946.449 2294237.1 1063510.946 4564307.701 1466177.946 5473867.757 2065558.061 3424872.239 1278983.816 4592094.942 1459030.704 4274854.544 1790670.918 2877097.805 705155.5334 5051683.717 2836171.301 4185230.304 1588423.489 77048.50016 8016088.858 28428.57249 5702327.031 43545.93677 4477737.541 23261.89515 7229296.758
2085522 4583832.507 2760530.368 6056913.666 5170832.112 6121753.146 5607236.37 2409025.207 1473718.505 330700.4839 128698.5874 5359860.807 2162005.186 328581.7838 176940.1536 291361.8318 145962.0695 562142.6211 317313.3475 164955.9645 132500.9829 6699421.447 2905285.9 584916.639 367400.9258 1751939.366 795465.5495 5204354.49 2649711.537 6463686.861 2964780.008 17044.71749 187461.2103 42419.45292 2393567.374 61061.00515 2028570.722 55284.5549 2440009.379
dimethylformamide 7650654.5 5790887.491 6570205.147 4820252.919 3448664.243 3254415.785 3407724.209 2095406.154 6156032.769 1431641.982 5837796.494 3222309.358 6309399.554 3004543.462 5429380.48 2839543.26 8916430.656 4778389.255 7411384.398 4101187.607 3712825.086 1493161.018 6003897.312 3194906.222 2862251.099 1216055.504 4554457.628 2295501.929 5088992.769 2168472.023 341650.2236 400465.1857 268554.7154 6741484.617 206534.5527 6463781.558 170193.5146 6667665.482
Valylglutamine 3108255.989 2215726.91 2063226.344 1361001.649 1822747.319 1509519.605 1529516.53 928816.8206 3608195.936 711295.3192 6015599.699 2758813.825 7685015.061 3815490.46 9090588.044 4275666.916 6252364.096 3466354.475 5476229.734 3073097.4 2656900.095 1110489.689 2742915.73 1364266.898 1908716.631 640664.8545 2220782.078 967892.8806 2426365.574 1164027.649 31312.71956 3447374.41 28288.8187 2655205.076 27331.52502 2886420.317 27334.8569 3209840.652
Palmitylethanolamide 6126136.86 5783948.7 8987603.476 7081126.547 6613707.123 5680927.18 6532144.797 4216316.939 7296836.699 3693452.1 8474127.475 5817389.194 8589233.507 5027101.965 9275745.01 5851333.777 7531880.633 6163234.087 6418301.134 4636375.607 6170633.047 4318217.021 8069935.159 6900412.186 5522826.219 4008852.683 7168370.075 5126277.474 7256571.025 5332745.117 230018.0077 253476.2288 275192.8738 4994275.471 250389.372 5674715.725 186152.7662 5152131.875
6-(Methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol 9489821.454 8295775.717 51885.51939 32892.26766 2830892.91 2935735.246 51121.28116 28160.14205 55429.11535 20233.96266 1321555.433 831187.8736 1968702.196 1233008.517 4752152.937 3059612.188 7088869.056 5129594.274 44704.65936 24968.43874 60017.00269 29507.18864 64716.31462 34019.77149 51309.89061 28570.69858 88927.39902 50430.77906 50318.70812 27408.27979 40525.51719 1420644.188 50806.92362 1210535.154 57115.59555 1076205.878 65828.34894 1374824.443
Tryptamine 4372328.261 4134420.845 4526887.443 3605340.18 4815515.179 4812163.786 4404452.933 2303412.727 8584985.232 2925486.893 327693.5193 266218.6745 4287936.203 2149358.93 3353029.709 1683169.569 7997122.723 3816961.078 3580635.121 2772414.189 205335.2758 161418.7544 1899923.852 481597.8487 505345.1141 1220761.956 2015308.02 1440994.85 2600042.575 1239776.803 35026.8826 5037898.118 78126.15442 3816852.512 80746.8727 3899351.775 24206.09611 4705125.877
(7S)-6-[(1R)-1-Hydroxyethyl]-2-imino-7-methyl-1,2,7,8-tetrahydro-4-pteridinol 3877963.278 5881629.773 6395740.069 5198766.372 9612332.794 8353594.631 4971523.665 2567954.611 6323047.661 2104550.831 6105157.502 2686717.569 5205533.821 2380551.264 4738229.822 1994700.79 4304685.756 2666221.58 4050017.716 2535891.468 5963490.723 2774768.19 6148556.489 4589975.802 5138418.688 2500030.88 5679551.14 2991469.121 7319078.151 2967805.349 55123.09199 6729107.981 50268.30401 6776384.576 34134.61378 6772669.032 32527.81425 6743963.825
Tyrosylalanine 2908077.17 2988799.938 2281075.937 1893135.115 2402584.806 2159425.777 2002600.322 1239772.347 3619297.015 1417447.386 6845661.97 4542824.37 9179992.698 4628496.711 9011138.879 5989901.054 6484941.529 4235082.967 7684603.088 4698087.031 3130813.308 1793568.949 2558322.039 1697491.517 1934767.976 1046846.462 2314688.785 1243572.793 2176153.64 1029650.411 27711.0982 280384.0177 25252.27699 3440058.401 24217.27152 3302538.194 50638.79566 3408107.289
DL-Metanephrine 5833447.358 5228547.807 1850343.369 1549403.934 5519125.568 5381923.419 5484265.613 3203853.393 7992300.542 1757892.415 8609739.41 3809891.705 5800884.848 2279643.709 2660565.068 1172414.439 6972124.437 3755494.324 850719.171 180778.4046 3088254.174 1512434.34 2054058.414 613244.2247 880810.1886 432971.2041 2988342.749 1005288.683 952726.9909 449172.3881 113360.512 1264688.64 84585.64595 4069505.988 47497.47193 3461862.083 35593.43954 3863416.163
pentahomomethionine 97247.61032 657841.5217 5721306.631 4119594.229 972450.5856 720178.9159 2570920.58 1458735.214 1761078.552 617896.4947 3193394.728 1841856.865 1636134.934 862755.7691 1688355.115 1183337.772 8627396.75 5709008.831 921375.4285 479714.2775 4088871.851 2343171.883 2251953.615 1643763.504 2233033.524 1173311.472 2870395.14 1690892.919 1948618.823 1085625.961 30436.16924 205672.2237 91855.2054 2210293.23 27057.20322 2180120.33 25939.87067 2202831.292
NL8513000 687664.0613 557787.3296 483455.1096 400809.2597 443510.8593 399962.1212 420281.5057 302500.2442 605817.0341 267283.6799 476068.5749 316553.8366 544479.7597 336476.8422 500070.9631 305878.8697 421731.6277 288484.2307 437342.2615 318710.0103 7926829.073 5256536.887 5447883.933 4097088.248 4321925.105 2627897.017 7811249.434 5265426.933 8471831.177 5961197.249 242161.3177 1475973.148 49279.61167 2537091.859 138469.8698 2248051.729 166477.8935 2470816.126
Leucine 5623348.236 5052945.309 2898519.491 2273599.166 7554835.154 4898851.181 2686192.75 1614562.565 8217199.815 2153441.915 2047094.256 1229778.139 2746922.555 1332359.219 3369505.57 1950095.241 2505582.736 1650766.567 6665168.843 3775981.949 3599421.287 1404687.855 4115678.358 1902598.905 3284571.702 1676824.061 8900629.705 4689613.814 3844108.471 2062821.97 240708.0071 392155.1898 418382.0872 4446200.225 564294.9838 4627425.951 176322.8826 4491929.259
3-Thiomorpholinecarboxylic acid 2060079.253 2250266.287 3172370.916 3006301.226 255823.985 1213668.456 901589.893 585414.015 2043751.232 522858.7843 1165142.336 791637.8522 1017641.5 668272.6635 74472.05325 696305.5373 1033322.96 692847.6949 23130.49916 878544.1545 167512.5 590958.4938 1048513.69 873942.4004 56018.01868 542563.5759 1102909.176 901772.8796 1178149.668 735031.798 52268.29603 7010614.254 25564.14767 4932265.651 21715.82409 3897770.056 17742.59804 6153843.274
m-carboxyaniline 10443264.13 7909308.182 3949099.541 4735305.141 8051089.968 6633420.464 3370807.918 3014589.722 511923.277 2682290.16 5286883.441 3183293.3 3770306.326 3560184.244 668511.736 3059151.54 228740.5595 3379307.593 2385008.946 2977858.713 6312830.495 2914572.141 3656660.401 2834154.408 3234604.759 2671953.277 316286.3178 3407990.151 2009309.372 1657919.955 126580.9063 3186174.283 90461.31074 3246752.038 42299.46859 3113544.054 60746.69441 3207602.957
L-pyrrolysine 4840800.789 2231130.194 3014381.57 2850104.991 219488.0309 2434912.094 3180820.636 4732603.523 120300.2827 139956.5201 7728839.685 13532446.07 1616714.317 3570773.038 2759225.705 5104187.762 2316713.574 3524578.504 1424264.772 2127897.982 1389265.262 4477471.469 4908248.068 4080482.641 2536229.876 3265799.836 2169035.392 4864074.714 2839494.905 6185205.861 267620.7755 1062246.289 118433.4538 3893912.823 117826.1478 4403975.578 126663.0206 4075808.283
DL-ß-Leucine 4858961.672 3526850.267 3000931.951 2464667.611 2940082.307 2437483.708 2433202.711 1639475.924 4612988.2 1448358.703 4456772.645 1657530.218 4408936.505 1835238.443 4183572.769 2578730.02 8413302.091 4698134.306 3432013.186 3020637.95 4546686.426 1868855.707 2773982.704 1782200.978 3660459.554 1065960.246 3630262.315 2076756.111 3896455.089 2186294.015 224644.0284 649983.7595 416226.2824 5630304.978 458777.3468 4875960.381 31747.21033 5458753.085
histidinol 219518.8388 239647.0767 154857.813 145945.6847 248759.9696 252310.281 168152.2577 150971.5031 181685.0681 115319.3076 143025.7628 124291.891 2294175.553 1928486.968 162096.0851 143108.3713 8365487.429 5747013.6 158436.5633 135272.0867 183058.4678 153187.7821 168789.7497 170440.1407 164733.689 145713.7558 368568.7934 288598.7583 166342.0007 133430.0176 63992.0966 326836.4942 86747.70436 886670.4949 88988.34274 848684.4101 110832.3525 878791.118
6-Methyl-2-pyridinemethanol 406119.5968 1409081.261 5405857.225 4952883.128 1336899.346 2514644.283 2704223.488 2442163.533 7015925.855 2722515.634 1747110.59 1835172.357 1552185.354 1261077.484 2966587.211 2422155.328 2549256.053 1608085.053 1343670.219 1542901.111 2226163.647 1841377.186 2104095.215 2428785.481 2763140.768 1984727.977 6453914.423 5420914.833 1891156.186 1556468.818 113881.7593 6260210.408 125304.0454 6334767.904 31320.5787 6089323.563 105147.4479 6286790.316
Pregabalin 6397202.362 5906230.614 4656437.98 3448166.967 9560009.544 7504390.595 2564592.42 1353401.753 4136019.637 203804.7499 1211237.905 371994.5796 970504.3671 218834.9711 1248201.369 261400.5079 2055306.306 455506.4257 525963.2141 142933.9081 8978600.735 493477.7672 5062877.102 2380859.873 6660225.167 372667.6393 3971012.492 492282.5721 2512190.722 297953.8135 791343.2858 3885030.328 445985.7897 3722590.657 419296.9819 2920907.643 653566.9141 3828952.638
Trimethylenetetraurea 1826392.019 1603969.558 1852811.553 1094504.861 488554.1212 496049.125 3475921.917 1894667.053 1686256.799 409132.2382 7223204.347 4012952.249 6911003.92 3795493.308 6377082.188 3334892.955 3954752.101 2926415.948 7850971.12 4695794.067 1871951.444 688637.2143 3053182.727 1475805.474 3050488.843 1221059.579 3761791.661 2297723.377 3854591.061 1676799.464 36036.2551 593178.3569 30448.48501 1592950.284 27253.01673 1434607.306 24275.90462 1550999.221
(2E,4Z,12E)-1-(1-Piperidinyl)-2,4,12-octadecatrien-1-one 688112.7964 439714.2376 1524025.037 1631627.115 2414568.12 2525443.606 321312.119 743758.5537 7317369.793 152781.9099 11213189.58 1310099.523 1175591.714 240771.5325 505483.336 553211.1332 1147305.206 1668390.978 310813.0237 176123.3031 3893073.873 233009.1836 2784499.476 2383905.878 2147105.46 145553.2201 4539159.927 5528106.627 2499687.798 126053.078 53510.11152 398921.4177 36327.31121 2926040.126 34778.68159 2644777.229 30776.43492 2839342.607
(2E)-3-(Carbamimidoylsulfanyl)acrylic acid 3856649.146 3043502.051 3479809.636 2911672.848 5533736.287 5145078.868 2329777.92 1145139.978 4621980.25 2019188.713 3304842.652 1947956.172 5774482.981 2833619.562 4806368.9 2286942.171 4475819.811 3202965.391 4332083.016 2617511.243 6587734.228 3527892.539 4996874.501 3184602.741 4321538.679 2937171.357 7567091.829 4528117.606 7569080.487 3606304.638 48233.00075 1378469.818 34725.26807 3646518.713 28993.78634 4049969.179 24889.00356 3762330.2
15-(5-hydroxy-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0Âa,Âl.0Âl,â¸.0ÂaÂ?,Âaâ¶]octadecan-6-ol 1898695.404 1806232.828 2802255.894 2050998.079 2590989.29 2316612.907 2575431.857 2063461.907 1850115.971 1078431.713 4056274.548 2900705.914 2634597.246 1872728.04 3374295.741 2031521.786 1930837.394 1440956.755 2016473.422 2172710.723 1759326.77 1346743.726 8167738.763 6234219.915 2347166.355 1662374.103 1661676.151 1365611.359 3733612.861 2742704.593 39364.80971 2238237.402 38833.61991 2746782.459 37785.4833 2469567.536 42693.7179 2385665.097
2S-Amino-tridecanoic acid 2737209.163 2435896.052 2879413.231 2395703.242 5627791.238 5680915.71 3440707.134 2218159.58 3082559.012 1739022.354 1543258.757 1000889.425 1220606.899 892572.5258 1247764.006 815280.2378 1211306.394 917620.2455 1898188.601 1273673.929 8475994.497 5050358.373 4057041.057 2620733.8 3333758.003 2487782.192 2186513.171 1598881.483 2515442.134 1450679.437 71692.69309 2089617.03 86567.53955 2088097.119 65881.66885 1733013.271 66507.17382 2113172.613
L-Alanyl-L-glutamine 3862436.038 3376601.549 2485377.624 1902392.703 4171011.993 2319323.296 2217379.765 1408860.976 3903829.047 1240964.976 7961785.228 4042414.216 7787644.329 4408829.949 7146377.446 5397706.847 5165095.132 3192392.995 7770031.103 5103808.75 3947395.327 2151464.63 2763722.502 1730934.831 2153573.993 1041408.229 2278254.943 1553174.023 2572864.883 1258934.259 35938.33157 1832490.399 31137.52942 3392452.369 28228.38496 3417305.722 26973.55145 3398676.894
Phytosphingosine 4841283.179 3826549.467 5362419.559 3123265.899 6495273.753 4035704.266 2324247.126 1382295.149 1890278.977 514137.8474 6218002.638 2817640.943 6673538.231 3310186.437 8808301.552 4019304.382 2246679.844 1347027.579 2845387.462 1506937.028 5783418.399 2163680.635 3410477.755 1288799.58 3064855.782 1135789.19 2062349.248 957128.4545 1763976.446 703224.7476 111971.6579 831016.1052 44325.70862 234532.1576 39245.68557 182662.8011 35545.65965 218742.9268
Djenkolic Acid 2947140.796 2499606.644 1463269.022 1088634.327 2766944.176 2649185.03 1352113.346 812458.87 2562714.01 771243.3266 3998843.698 2065250.756 6025497.003 3365384.75 7682448.303 5158136.946 7277026.873 4086422.639 5518896.449 3330208.868 3480246.458 1813679.981 1319603.31 698346.2953 1338582.914 569933.832 1173601.172 584520.7927 1674897.775 694210.8164 24308.22381 359513.5547 26645.82766 2031365.313 27312.55446 1947535.339 32887.32241 2018166.6
L-(+)-norleucine 4004406.491 2315757.04 2078365.396 1801212.017 2508416.321 2207761.178 1665390.665 1120530.11 1279027.096 1270001.647 1162671.938 1060151.31 2395840.052 1504201.736 2049730.491 1651484.473 3340232.371 2466050.146 2094722.317 1772368.811 1685665.875 1177492.547 2179134.534 2268666.218 2089207.132 1517160.578 1916690.739 2065948.149 2646630.345 1748817.67 284243.0719 1027561.397 506981.1421 6214295.491 512570.6418 7520559.579 383956.4425 6556001.189
Imagabalin 5420840.075 6092864.993 8025929.032 5888140.441 5863435.218 5565536.599 3398833.392 2072836.152 4628737.88 1428625.855 1635913.802 1029566.132 2335793.89 1197387.399 3640036.977 2035952.852 5223457.187 3698949.745 3588886.492 2520436.523 2408454.625 929639.1862 3541292.49 2013493.947 3078584.407 1140193.701 5307599.141 3871582.367 4306950.878 2127971.948 406946.0775 4341671.094 161749.2768 4711094.816 323130.7656 4636518.458 369096.6404 4440081.813
Stearic acid 3842903.754 3837309.483 4081379.82 3132956.971 4474690.068 3905983.056 3406394.718 2028906.006 3558458.577 1215798.993 6732142.097 4212279.501 7218059.591 3733581.16 7166518.849 3587521.766 7766095.47 4237173.735 4263678.326 2579614.804 3347439.462 1560241.8 2709876.745 1679321.278 2574614.209 1138160.288 1805364.387 1249085.061 2153960.574 1074884.691 25801.55095 106535.7553 17589.24541 2993918.753 18296.37267 2799282.431 20649.15516 2956948.263
Asp-lys 2111298.572 1907261.825 1270736.063 1114563.028 1841130.598 1776349.197 904754.2741 545549.4382 1785192.685 449033.8171 4446814.57 2166084.403 5803202.321 2678605.28 7718105.834 3144833.749 5399965.285 2851859.242 3317579.218 2081653.954 2231827.782 1000165.442 1346620.666 710601.6059 1046598.262 371572.1573 1300637.284 671497.6761 1465240.645 573213.8379 23696.31256 2707862.365 20643.48438 2119596.581 19183.04935 1958185.732 20527.49283 2561210.959
Palmitic Acid 1298302.763 1764404.637 1294028.835 1130008.095 5593507.097 6121794.017 944173.7686 931278.8972 1737910.673 1418573.446 1186590.788 468139.3313 1767671.643 1650456.332 1898189.67 2019447.015 1419618.914 833513.6021 916664.6622 474707.8121 7501405.268 6861031.75 1743061.009 2105001.742 2891122.384 2613225.166 2523538.419 2925016.346 2253708.498 1501227.307 152545.6369 83836.71145 182038.9975 1673710.288 172912.1791 1715963.144 194216.064 1681414.446
Bemegride 2995509.495 3259244.732 2360915.587 2998950.666 4086028.284 5019528.879 1589223.111 3640550.472 532332.2862 205938.2565 3313715.252 12867955.48 2334548.843 5893117.48 3018490.956 7609159.68 1248592.318 2827844.479 699021.428 2578443.539 4112531.161 12973043.93 2764164.797 10007301.44 2584595.166 8682565.054 2220699.4 8138904.005 1464833.345 5646999.997 240650.6148 2007146.083 231459.5856 2925009.847 106051.5088 2561808.981 93936.31823 2775117.45
5-Methylbenzotriazole 667849.8649 392351.1886 285424.5036 236668.6411 505898.3832 499322.0575 255736.0195 168162.7169 413098.4161 148374.9167 506894.9386 358145.805 294847.681 237800.1925 619464.7999 191500.1076 546680.4223 174705.1142 244315.8635 316004.9564 7753407.56 3984418.378 2300110.632 1739794.854 4343713.7 2442414.618 3514086.344 2489489.256 4564237.183 2415394.774 32524.40241 2308535.558 30957.96933 1702424.672 29524.82929 1622607.135 30585.24479 2162279.727
oxeladin 4568592.905 5381747.56 6163248.573 4442680.348 6179128.408 4499216.519 6234702.059 4142528.975 3526355.372 1454370.968 7278392.023 4650529.638 6390753.877 3949436.558 7658934.188 4147302.077 5692020.295 4026244.278 4436309.932 3285060.077 6520576.864 4437842.292 6603034.297 5028885.284 3420074.557 1811686.936 2094509.863 1706232.625 4999219.403 3375019.372 71461.36876 5341741.365 55408.70052 5179242.928 46901.69397 3570184.969 40810.58772 5212178.352
S-3-oxodecanoyl cysteamine 5485765.386 6350524.557 5000450.096 4239842.956 7273809.836 5812340.633 5478289.241 4226579.999 6418156.56 4601510.184 5094545.777 3726952.92 2685074.554 2128250.903 5065241.4 4307378.622 4155051.114 4132130.302 7256389.662 6820585.993 6705121.355 6077876.985 4343384.684 4124401.718 6498206.263 4769338.027 7571802.415 5991050.424 4740346.14 3715855.533 193549.2118 177519.6022 194985.5162 4277526.562 130534.6082 4248706.943 189127.9549 4271587.559
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 4752259.264 4060163.459 5285276.997 4108116.702 4586772.622 4265995.562 4025586.669 3101127.018 5856152.652 1744890.702 4289549.675 2297976.347 5031691.742 2664643.703 3698776.534 2215359.792 4592343.41 2763166.948 3172280.804 2067421.14 5235022.49 2490152.219 7582765.054 4897024.268 3882409.366 1804565.891 4270571.897 3283727.987 5157904.712 3181476.844 35799.42764 5074831.857 29628.92541 4266746.232 27810.23049 4456234.915 29219.07611 4828656.224
N,N-Dihydroxy-L-tryptophan 1617750.938 2864994.6 2437343.97 3899808.617 2360928.177 3977772.357 2033791.998 2221011.323 3460362.273 1151361.014 3149471.166 2418400.12 2452494.827 1623070.992 2310163.876 1922993.927 2172930.424 1839947.305 2673516.969 2454237.521 1977104.237 1613303.729 2394062.616 2544894.366 2270215.025 1427260.948 2436573.862 2599751.037 6256098.569 3495021.12 40398.42947 6567649.771 37128.27477 6384909.089 34862.09459 6042863.938 63642.58748 6537697.52
Acetylcadaverine 151086.6292 268335.5734 301583.6123 273837.4091 297481.7603 286012.6019 217977.5317 144560.6299 241915.0072 117004.3915 254709.3465 209394.6241 1465889.619 1137324.504 244966.3692 189383.1171 7177662.276 4475339.842 193969.0458 175356.055 282441.7278 183764.0737 245625.2812 197804.2501 225653.9943 171790.2995 258742.9102 179144.6851 189398.2366 150480.2198 52064.39354 148491.7724 30946.05938 756940.7255 35414.18335 566304.1157 21746.86227 698281.956
Imidazoleacetic acid 5740020.899 4414759.936 3536057.156 2491147.421 1097081.731 981140.1056 4036960.952 2277377.199 1574453.742 495223.7053 972107.056 568076.7395 1115157.056 598303.1176 1839420.925 896235.7706 793324.0956 503002.8489 1131079.933 690810.3179 7439682.812 3683494.119 1645503.05 928504.2058 6847481.242 3155115.451 1468183.504 811431.9618 3131981.399 1505850.373 26986.21713 4522818.27 23310.00532 3256696.68 22365.23582 2888630.741 25027.27739 4284287.336
Leucyltyrosine 1866617.455 1715348.026 2485139.818 1744562.736 1536220.462 1750699.848 1803066.64 849350.6469 4009239.317 850922.0168 5443268.019 3128795.164 5361707.66 3208643.025 7513617.689 3727059.489 5362694.991 3382645.283 5603497.828 3430796.189 2755275.699 1116753.943 2818406.467 1608969.992 1894923.663 788471.47 2301737.749 1357821.665 2626077.481 1304304.518 34447.72552 357816.3934 31046.38695 3227078.326 30558.38899 3150725.153 31562.02406 3210303.583
D-Alanyl-D-alanine 3507905.267 3319331.547 4090352.956 3088406.859 4040776.078 3543321.355 3601699.58 2045581.129 3910548.302 1526770.927 4228983.673 2263420.7 4568764.545 2171344.306 5471117.351 2808027.796 3730530.236 2264750.658 4775588.055 2875375.085 7389661.4 3681779.914 3396203.645 2253424.578 4216306.286 2279908.193 3108128.787 1824455.876 4043404.573 2275578 28655.05211 4167867.232 23604.79502 4102876.129 22818.58943 3673393.842 23051.35586 4200003.097
C16 Lactosylceramide (d18:1/16:0) 9465364.244 6500291.28 6329866.312 6256184.183 5730149.757 3809570.276 4139871.861 3422850.669 2660784.033 4745527.888 4838712.125 6057151.522 5652884.484 2344811.824 4856335.039 1755308.272 5372324.019 2612248.187 4046189.305 3269197.494 4163054.018 5211707.617 5508098.511 5161688.757 3501703.286 4269066.872 4624963.068 5431535.54 5134609.341 3954110.551 35954.18355 4621616.036 29648.98525 3669757.38 26209.57139 4880792.441 22558.18797 4274354.736
Monobutyl phthalate 627520.3898 629828.5077 1102467.111 830652.6962 710922.226 802058.8519 342988.2419 256448.6057 696332.7977 19635.47434 545166.1051 383018.1195 532209.3735 441771.3182 627691.2955 413080.8527 907343.3346 536984.0447 407779.4902 302003.822 795697.249 562476.5699 8039375.54 5945539.067 644257.7473 408795.9803 6679944.298 3968154.396 679534.8446 530724.186 287916.4249 282338.1206 622090.2566 1652938.138 492726.3478 1286756.384 239868.215 1548148.528
Quinaldine 3708313.719 4924254.62 5240856.38 3959720.191 4971809.5 4454745.916 4777411.447 2439844.883 6743820.857 1691153.068 4762850.241 2175845.598 5081360.696 2421207.739 4663339.822 2262470.884 5098161.476 2907698.87 4088560.075 2657073.169 4301874.133 1554784.671 4150394.116 2483440.591 4202282.537 1388157.31 3735951.52 2158754.423 4609643.95 2110473.84 34194.4737 6905633.385 33039.04397 6100231.037 31590.73265 5657245.419 33477.95447 6742227.009
5-Methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole 8887840.051 6844627.978 4072459.395 3090047.021 8890585.246 7572796.633 961134.4656 397060.3023 5600308.614 1482538.219 2332290.532 1157306.282 2833025.684 1364044.34 1912847.395 896841.0925 224128.3214 119936.3709 479396.5059 297488.7131 271133.573 101047.2627 723433.3669 416805.9978 200160.2796 122581.9307 158543.826 81208.93363 132661.5431 64668.2967 39414.90621 1190079.766 33407.48103 2305940.386 26636.69321 1988164.344 18668.78617 2217998.057
7-Octene-3,5-diyn-1-ol 5175563.784 4993535.305 5675820.751 4850290.983 5994020.876 5779451.911 4987132.76 3504036.421 5282742.991 2750716.009 7156088.76 5238594.632 6625014.181 4373425.421 7142576.994 4231006.503 6855873.182 4749343.644 5825986.503 4461282.414 5298337.423 3313118.454 4988459.773 4371045.358 5578391.989 3469515.793 3947195.333 3351126.081 5719129.234 3299732.516 74491.58472 68117.35681 62573.41687 5743298.124 60898.57471 5518746.418 62821.00544 5693124.842
ile-his 2001002.012 1426668.993 2681070.36 1827010.742 2261933.605 2150898.032 2431008.977 1337065.811 6131841.119 1534703.508 4100476.829 1997960.86 4465945.681 1743264.98 6305300.764 2784565.075 4806465.166 2346081.467 6074960.125 3177712.606 4710656.543 2037603.12 3067237.714 1311995.183 4030978.17 1452611.863 2663712.626 1192273.912 5800694.373 2237143.349 22568.04175 170759.8979 22537.70088 1705385.143 26004.8238 1613248.674 38800.79434 1699081.798
Ethoxyquin 4362516.945 3405371.965 5600365.905 3921754.166 4280635.044 3864890.264 5356940.816 2266404.989 6546105.386 341898.1346 357367.7988 194766.1491 317001.9225 363622.4436 172706.9574 369829.8005 314191.8276 324567.7636 341441.6165 257068.6843 2264289.54 511112.8792 5875146.801 1727027.526 4242055.952 795203.3702 4341706.339 1341776.929 5451736.274 1321187.728 409114.6637 5668899.671 345989.7538 6231304.674 402114.0061 6129341.502 324419.0338 5827188.522
Lycofawcine 95142.55913 495933.8488 1681498.262 607061.354 554956.8427 599183.9002 364844.0053 481884.0977 1486378.888 83408.93704 318567.486 289255.5443 1860967.474 314149.248 538052.8165 300504.1754 240309.2351 345580.2758 412527.1403 373899.3059 2663028.262 401961.2358 3803327.741 849253.3968 3705229.114 428839.0842 2143517.823 635638.7432 7652867.924 1129467.456 44591.63476 181600.8497 1387325.334 1019300.08 2170823.238 1888021.194 1290728.242 1047693.505
lys-leu 1056984.169 842593.8816 549050.3369 412119.7026 671207.9613 647658.5134 572212.3692 313261.8988 958703.2985 320301.1729 2477033.736 1368192.483 4083050.109 2080458.742 6775115.615 3956171.412 3333745.259 2004782.802 3969452.008 2352383.593 1355704.55 696008.9359 862879.7972 516577.6043 613128.0279 282447.4511 900941.3953 485982.9778 1069521.895 574396.2076 25609.96794 1857630.467 23645.02176 1407752.995 101555.9946 1345477.567 26134.13917 1780190.948
Isopropyl beta-D-galactopyranoside 2688415.596 2724209.254 11412241.75 9607061.578 1204918.104 1151950.49 4360531.823 2555498.576 4857426.375 1707044.382 678663.1415 499838.0083 1601941.351 887622.4105 670346.8326 418195.5731 1289539.519 1054442.211 2197287.775 1324948.9 695110.1259 477077.4337 640953.497 515243.5829 596343.6971 327449.4044 808628.5276 417769.9262 581753.5093 290316.8678 110351.4957 368632.749 83483.34629 2720875.121 265330.9795 1985053.11 24737.58187 2468375.236
6-methyltetrahydropterin 595310.0531 797776.9598 933186.8422 1875844.92 1318918.596 2448412.966 1988879.273 2392655.858 3123298.445 1812305.361 1670285.479 1965645.232 1117334.399 1322415.713 2638589.631 4703033.925 2550420.671 3551021.216 2023641.915 1958826.809 1731575.986 1226101.464 1918105.076 2102392.277 2257770.463 3569666.986 6602738.744 2771814.732 3468476.964 2417896.695 33194.44044 255810.9023 34589.76611 2167021.461 36035.42271 2607941.24 43802.20145 2236353.377
Leu-pro 1891056.231 1582001.922 1929686.314 1840712.463 1903288.885 1529236.93 1131292.717 555818.8873 1615515.309 619121.1836 5711827.643 3464018.027 5502038.721 3004955.13 6649006.799 3960769.934 3344095.22 2094976.302 4253892.544 2356392.995 1923567.862 1063038.135 2106150.099 1377083.795 1433115.656 845334.3694 1686490.958 793778.0143 1527235.938 804007.987 46967.23271 948189.329 31234.15611 2071055.58 24757.74696 1348588.476 121799.1119 1428309.313
Fasoracetam 2666842.819 1978894.157 1280666.154 2408818.43 2097231.846 2556697.84 1365663.669 3733412.756 194775.8512 79712.4946 2801884.684 11057066.78 2410114.662 5166462.513 3020195.087 6892715.637 931995.1913 2269665.33 721638.643 2457254.145 4115861.787 8988378.645 2005916.422 7265769.931 1823625.711 5600396.407 2059856.36 7112531.447 1256436.211 5073274.988 4103509.872 3313195.639 1334671.073 2170578.222 848483.9976 2495131.556 756460.8968 2298012.766
Val-Ser 2831454.099 2606670.456 3435412.025 2605791.424 3556554.084 2913951.083 2444594.731 1396545.497 4892474.834 1560049.585 4083341.397 2353357.061 3376450.712 2011634.709 4825115.09 2461210.987 3739202.257 2118531.318 4176643.061 2610036.453 6798672.784 3369085.977 3291293.99 1951314.262 4432204.02 2095547.378 2267307.122 1306868.779 4019719.41 2201507.048 29494.25079 106412.8819 22495.22033 3500516.451 20621.4414 3428075.682 20655.05222 3484216.337
N-Nitrosodiethylamine 114646.5123 2652842.635 3041190.547 2390401.481 2764199.862 2463801.538 4043430.887 2564030.276 2300020.153 923301.9859 1667202.578 1036582.671 1719187.766 1041370.395 2229339.503 1333100.365 2118608.33 1218477.821 1652709.851 1186851.221 6571315.216 3590929.558 3954436.849 2587991.593 4217657.117 2159156.691 5043210.557 3421064.891 5468218.083 3060828.453 29190.10576 4645774.761 24109.55487 3213462.307 24443.22271 2952314.185 21205.25825 4308929.515
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 2008360.425 2425945.623 2398724.826 1844515.037 3515114.259 2813289.419 3330959.969 2072068.754 6358607.939 1824855.895 1781792.52 991459.0399 2022327.337 1111306.832 2469744.928 1280351.938 2472098.007 1583633.447 2299342.487 1335558.882 1895791.515 1004757.172 2798048.508 1803243.605 1562739.517 668766.7468 2845663.944 1835984.872 1638866.859 861154.7867 34361.3255 607716.9252 34010.34021 2799908.334 34227.39476 2848901.783 38239.15549 2809287.174
Pro-Lys 222235.9263 768314.5592 1501102.918 2144662.017 934223.542 986251.6544 1141845.795 638624.7959 880291.6264 281798.0085 3877782.74 2055138.124 3074610.271 1291598.994 2426092.786 1308829.074 2080309.269 1178244.278 1286157.5 813162.5402 1354278.186 683677.6616 7385000.085 4646428.416 1384039.175 558958.3957 2748975.151 1549826.538 1644707.247 797789.4811 46455.77566 509371.4094 31042.74614 746440.9112 22783.79965 537499.7989 16989.08827 676688.5368
L-Homocysteic acid 1612210.464 2396716.711 5285602.729 4130768.93 5062998.544 4339347.198 3658701.741 2168364.785 3988721.016 1213959.348 6648465.839 3954903.025 4058226.184 2258911.281 5854804.499 3019381.784 3896038.739 2565603.267 4265179.479 2661862.032 5957852.144 2641244.578 4878687.311 3036069.429 4908402.826 2275042.655 2951603.494 1999521.243 5633191.485 2970568.624 25346.24983 3183600.618 23087.85278 3293878.995 21373.11617 2805479.955 21600.64035 3241717.09
N-Acetyl-ala-ala-ala-methylester 2075523.957 1625475.131 1852534.919 1715574.109 1327516.523 1358760.038 1252669.484 993619.7475 2858306.635 115785.6725 3568606.69 2814538.692 2154795.973 1829228.983 5970234.257 6211433.778 1846328.143 1526899.019 3802337.332 4122509.128 2347509.864 1440994.891 2124626.185 1280973.735 1933513.636 1297677.936 1014759.003 639957.5077 1766812.197 907904.2421 42101.70832 3069982.88 36020.13857 2538096.868 32098.96793 2469475.813 29554.54236 2876207.268
Perillartine 568292.4765 435603.48 675520.7108 562297.881 925502.1999 720924.4703 820313.7428 405231.4362 765301.4278 200361.2491 933646.7179 733429.3874 395064.363 373817.342 760522.5027 487148.1739 1762789.024 911530.4611 638073.9629 371620.8963 2631386.024 1696917.112 1998257.036 1256770.967 2192696.208 1093392.223 6194407.181 3681315.947 3314068.176 1786870.337 26628.75234 203657.4466 26818.40815 2179183.526 25811.82685 1937301.292 31359.0782 2131189.177
N-Acetyl-D-quinovosamine 7116778.8 6515608.364 4670230.986 4003483.767 4724902.306 3449288.286 2170385.029 1380273.637 2149956.554 653211.6937 7048035.084 4138335.861 3527835.851 2068012.343 4521367.42 2610663.638 2946932.441 1939195.764 2032663.648 1338702.263 4295673.87 2311539.409 2991055.695 1761206.749 1780560.886 896835.374 3360857.701 2132352.939 2490528.877 1284554.51 964614.2285 3064950.647 331152.6993 4117308.899 211303.6674 2949382.14 134435.7282 3646074.256
Acadesine 1754752.966 1916530.312 1389984.12 1103628.746 6564620.318 5112929.167 1605389.247 1107041.345 1885326.872 538442.485 733255.2018 355047.8333 1585649.137 915467.6663 1171852.879 578858.756 2029221.092 1032734.774 872359.3151 403279.7961 899655.7915 444954.1553 772454.5197 499646.0634 660465.2159 350470.7199 2098137.87 1175872.425 868018.6519 679317.1079 27041.674 257012.0689 25560.23604 1382316.243 23353.07343 1145320.28 24259.52873 1328934.828
l-Histidinal 344302.0875 1084646.819 1162495.416 903809.0913 1052453.511 915963.3664 886121.0276 588876.9937 837933.5317 311647.3139 1011855.232 429718.3978 851863.8295 535839.6894 1238725.787 717389.7926 671922.4766 411825.0903 1220403.157 793033.971 6851786.198 3509727.202 3776433.023 2646227.962 6453228.893 3275058.166 3090491.518 1886727.905 4284159.435 2233852.32 72570.81647 406983.9601 47194.71273 2067097.639 30152.40546 1698015.768 28172.30578 1967968.352
Bis(2-ethylhexyl) amine 1687264.12 1241571.14 1472946.279 1585206.698 1012303.976 1219976.21 981316.2587 330155.3541 1114882.723 258239.0147 1289731.719 588545.4127 1341115.421 166169.9733 1148076.165 339921.0906 2263731.133 358812.9823 1048973.214 386739.5611 5427629.722 515818.9656 1182259.787 306640.2403 1408522.783 370463.3722 2157482.219 410804.1566 5763726.83 539813.6998 143666.3569 162419.7298 135315.6141 1765215.479 45103.1691 1737343.038 136412.9943 1758262.569
NP-019722 101729.3021 99052.13533 157536.7584 133745.4421 155026.1339 142008.2365 4076410.984 181283.3988 4498558.478 40576.20362 1590730.609 82335.36983 54627.61575 1476578.454 2690791.442 40580.29543 2855928.938 111732.404 3410161.505 3698553.891 187926.3958 107235.8827 2681770.019 132097.3934 133743.8066 81052.19355 281161.1377 192100.2015 335220.9412 250117.0532 30170.98896 3663967.876 39401.44502 5678816.221 23183.16109 5629392.204 35397.15026 3634911.902
Palmitoyl Serinol 2658321.109 2339473.656 4276463.844 3136938.293 3184201.178 2730485.724 4816917.803 2588269.148 3813593.958 1837224.62 1842849.332 990182.3552 1845000.3 888989.8554 3485208.101 1883597.412 1359034.579 1000362.603 2487675.708 1639993.645 2351575.185 898710.1103 6016711.97 3571818.297 2389484.482 1537253.452 2219332.415 1604607.558 3608526.559 2186688.659 33364.29152 45606.09033 31859.65304 2402930.983 38558.01816 2569222.908 343477.2264 2437892.62
phenylpropiolic acid 2711487.153 2839903.269 3571787.397 2749687.268 3591894.811 2962895.11 3087522.425 1680167.709 5415242.843 1422142.296 2285285.274 1203427.024 2294835.216 1113142.151 2886944.923 1066469.703 2760560.735 1483094.059 2487670.874 1454696.646 4456671.312 1937823.09 3754251.074 1902666.707 3657908.241 1391365.098 3535679.945 1837691.224 4430438.683 1565428.609 32378.76573 3502302.479 27118.29849 3264042.936 23958.87631 3164367.35 24291.89881 3433075.37
1-(2,5-Dimethyl-3-thienyl)ethanone 5605432.343 2315308.331 396257.8709 312385.398 243940.0329 218734.4882 128661.5403 53671.09382 233111.1951 213732.7082 1853800.661 1491262.179 114300.864 90570.73702 61759.30191 40747.09033 206451.2139 244154.0314 94265.48637 46521.3784 838063.445 689037.3149 1005681.444 950582.5141 547718.9171 456531.5994 535342.9036 538078.748 511638.2522 513503.3314 17218.18273 832883.8079 17416.10133 405969.5627 17858.91002 415392.9834 38604.95976 756860.6445
Citroflex A-4 3821422.505 2875328.901 4588607.416 2449186.068 3223949.549 3508254.248 3751644.67 2046275.418 4440518.439 2715695.856 5784193.256 3835075.518 5273765.562 3287716.514 5794992.858 3243853.966 3664059.867 3237247.234 4908547.458 3576813.387 4489252.615 2614130.562 3853598.612 3286049.973 5289197.683 2974849.731 1536184.317 950927.6857 3900033.248 2498039.179 27829.32782 1462863.555 245651.9877 1216115.708 283870.7749 694533.4414 29295.73757 1450517.776
g-Aminobutyryl-lysine 1793289.288 1277294.879 972421.5286 492792.0761 1345587.779 1031906.629 511081.9684 276620.5791 976200.8466 232013.4725 2834883.18 1260552.674 3837115.047 1419892.637 6254497.681 3146245.308 2330319.763 1260774.27 3171003.155 1852237.897 2649104.136 1077213.958 961813.9417 441859.4517 767331.8737 331606.1658 379195.9059 337910.9155 712552.9202 333207.8898 30027.56103 33167.60755 26341.39911 1296717.424 30289.16889 1161724.943 19582.3151 1259005.941
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 4823055.939 3619255.246 4432778.679 4282959.481 3188428.511 3136849.622 3282026.838 2815439.212 4348708.712 2066499.276 3281433.93 2304394.192 3758426.678 2501604.877 5352634.334 3590452.971 3798018.643 2886710.545 3346891.742 2206850.91 4786103.876 3110943.762 5660112.66 4089837.709 5260633.849 3224984.844 5725984.539 4166315.714 4915158.371 2954293.812 32452.15193 4848456.404 31560.33983 4396879.14 29390.29707 4680727.051 32071.77648 4711146.882
arg-ala 2663262.172 2153241.598 1628454.565 1011110.974 1535231.064 1687229.868 1298322.175 722311.0497 2065123.829 577190.1103 3281295.994 1097778.873 5046903.624 1653516.128 6040048.609 3183182.871 3402997.386 2304440.126 3913025.858 2511627.309 2999371.249 918095.078 1406223.618 741218.2375 1031098.468 356019.0287 910237.5925 544039.4916 1010546.524 580212.3985 144326.8028 127638.5814 82476.15254 1720962.348 99302.28368 1818670.472 24467.01661 1745491.773
Taurochenodeoxycholic acid 1631274.121 2019002.006 388020.9196 381086.5069 1134625.378 842827.8286 1277608.539 668923.5052 3435484.244 910546.1049 2819814.832 1551504.894 3287025.092 1733273.271 326317.0721 186882.8135 1692972.977 798388.3728 216023.0284 127309.4528 1070644.801 379688.9537 552341.9219 306318.9796 889710.6783 346937.1786 5865941.239 3385480.137 652848.8029 239236.8247 32693.5083 465281.944 72679.74709 1767588.582 27654.07234 1630248.364 29478.7639 1735007.822
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid 4647640.538 3024936.387 3082770.207 2711659.595 2477763.31 2339949.507 1850483.802 1210526.07 2572652.212 1471373.269 3707727.049 2291807.975 1800579.916 1398542.469 3465271.824 2105734.516 5466024.156 3968609.066 2756297.917 1921009.984 1059997.371 825514.2991 2130980.447 1355799.808 1409869.716 747845.7133 2675761.906 2009918.155 2439574.472 1676497.439 143946.9492 548531.6942 45593.03253 2630702.764 74084.83133 2805363.86 24824.66112 2692506.547
Anserine 1383336.573 921211.7338 845254.8559 697415.2366 874965.0881 655144.7637 5480235.862 3081904.022 1789043.445 512299.3552 1037653.216 422741.485 1173639.067 535023.6237 1196487.885 508903.7162 1373446.412 843265.9539 601200.4996 312353.1591 3505456.983 1317674.511 995400.6725 470998.1506 1849234.085 674028.4205 2148486.674 925695.2889 1915953.323 915495.4337 20914.75544 1565487.502 20894.86912 1208532.948 19741.8088 1306727.067 20114.21839 1467860.535
N,N-Dimethylaniline 3191699.618 2544472.902 4116341.491 1831499.932 3029646.68 2538118.924 2611421.042 230290.966 3070676.209 143462.6793 3301440.983 114526.2035 3262954.01 217730.1 3359017.95 192239.4828 2724335.392 218081.6699 2714742.388 202703.7644 3439231.193 153021.6132 2796679.055 200222.5707 3096032.935 179790.5775 2777343.369 94625.51544 2929520.143 141804.5164 90089.98903 323437.0937 69998.32491 4650525.147 83555.445 4967346.747 79893.59342 4731806.683
Methamphetamine 102503.676 138233.8791 218406.6833 261742.3477 165080.5803 161362.0774 126216.1012 85637.84588 186942.828 90372.16888 213796.882 182450.749 214607.7362 253998.4562 172671.4967 229503.8345 480884.5916 358537.8251 105261.9702 125068.091 668526.7868 472751.0068 2008415.251 1339817.634 404025.8042 329199.8677 5665369.057 3513375.1 592031.0226 400269.8889 37638.15097 71572.52497 39258.03533 1124052.764 28699.77349 1051985.148 39051.0016 1106338.487
MFCD01318772 1224886.207 1175448.627 1102079.92 697682.0162 779333.5118 636999.2763 567105.7593 553700.0508 1172229.093 498450.4709 5593128.13 3081703.933 3088799.759 2940407.739 2744644.572 1724850.96 1681587.621 1632431.262 1678737.311 1268682.63 1439918.66 656627.4971 1173950.701 863492.7737 945316.3196 484950.2976 1052671.394 748379.3329 1065021.348 786458.9043 41272.85261 606629.841 40985.72212 1178477.616 53743.22954 1101743.532 60475.44546 1162870.027
Marimastat 384870.6894 564415.7244 662613.7213 503307.3465 665163.5424 621368.1306 1126819.713 706481.5447 1058864.535 342820.6085 3444145.196 2119614.135 3827183.661 2359267.389 5435176.408 2981359.627 3973599.445 2324467.371 4195872.923 3233851.551 583824.3689 385243.9692 827821.8251 544387.7118 1028247.96 531099.2365 702342.3987 516672.5458 1033712.382 560560.6575 29382.9093 1743082.44 28779.4217 1446950.958 26698.64472 1273464.855 28244.73174 1674633.973
N6-Acetyl-L-lysine 6070840.687 4552282.559 4301561.343 3385382.644 5286114.452 4389557.4 3684923.383 2325468.69 5145857.223 1787549.651 4303008.471 2392258.191 3129072.708 1864829.506 3089825.162 1639067.951 2845081.224 1820913.003 3019569.846 1863570.713 5739744.931 2958792.683 3715466.416 2320843.806 5017688.052 2359311.837 2972726.564 1818113.627 3913983.302 1988798.308 33014.99332 1015030.917 64080.67254 3993851.414 32684.37649 3564490.458 27009.46526 3876029.538
Aniracetam 845989.6062 828466.1876 406039.8858 1245114.679 369704.4502 982441.0729 226133.6388 595553.2352 283742.4717 267481.5763 444676.6744 535725.3211 312681.9054 306134.9333 239860.9002 604072.2827 472537.9164 357993.3554 242251.4542 567955.4098 432948.5777 591516.4543 411847.4473 762107.5938 209062.9412 474723.1842 435748.715 812397.9923 395739.5048 922671.8657 39504.30685 100176.562 29747.87519 4166986.731 23839.17082 3878997.312 200347.2292 4080753.05
Leucylmethionine 248253.0107 2622195.669 3031213.344 1972231.693 2601000.525 2361480.834 1852595.312 1123743.305 3898355.133 1301410.59 3788236.663 2114128.034 4498188.617 2008893.289 5739711.792 2859766.31 4063916.521 2215312.701 4196465.297 2353247.254 4339827.634 1939715.395 2774738.472 1676021.067 2689537.726 1456611.406 2286079.278 1669345.681 2875855.946 1504849.98 69561.09366 156513.6795 57038.02807 2677569.363 34189.12044 2523135.653 30242.69159 2636636.386
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 2326825.811 2235890.194 2655896.962 1525538.751 2547780.58 2383764.396 1428460.857 709249.8041 1868411.339 227588.11 2855150.842 1983575.128 2896948.456 1762326.756 1580307.149 1153604.305 1449289.679 809412.2723 1964026.131 912182.4947 6714273.54 237750.0012 3366569.156 964659.984 4283597.714 359084.3689 2280730.396 106911.0551 3252463.226 272458.2622 252963.9983 348986.6944 183097.5945 2454898.926 241712.9177 2023599.965 137557.1018 2328692.891
Trimethoprim 62020.52843 66268.81936 67023.31064 67883.96973 75776.40916 66592.85404 75186.27193 49210.71352 69352.0294 34320.5002 70251.0392 50866.42113 83814.42542 47453.53353 79596.24584 46503.96966 78147.79933 50208.91483 72605.52187 48994.49477 73722.66135 37869.782 90806.94967 70714.02487 5263208.563 2943607.359 80160.45967 51228.02795 76232.11571 44597.84306 37690.73505 413467.4296 40379.95049 223958.9621 54786.12689 261126.4357 39693.72368 367677.0647
ST2975000 1192595.946 1093135.623 3457822.559 2621020.886 2152157.189 1823955.441 2843057.475 2060029.639 2945716.865 1138955.3 1675123.323 1172960.196 1545658.298 820065.6473 3207329.027 1821368.977 2369910.562 1434355.209 3273008.896 2178036.607 2330360.545 1242508.525 3866550.773 2327682.749 4148375.637 2359475.359 1879696.454 1085629.751 5247742.383 3241387.585 20864.75112 160356.5385 21443.70974 2890541.68 20995.27847 2732890.072 23265.9893 2861234.273
EPK 3978989.745 2736418.808 3825507.68 2771423.781 3570504.131 2993064.928 2601385.382 1542887.542 3469990.299 1115935.298 2548327.878 1305623.087 1913617.589 1070510.021 2372381.09 1185530.023 1558230.363 1037764.464 2401556.086 1418763.74 5105439.204 2412651.047 3398933.235 2081658.124 3722476.061 1636676.268 2327940.074 1301115.533 3298850.168 1687826.696 25038.2476 3879956.651 20934.91963 2523977.722 20648.08663 2565775.575 22473.58642 3608811.787
nicotianamine 1124242.987 1397635.121 3804356.061 2903222.565 2252707.737 1931985.168 1192436.538 702023.5408 1224760.808 335270.0937 3023540.972 1460273.513 3065415.025 1377870.719 4122893.895 1677156.749 4971519.643 2567161.672 1971523.264 1029735.867 2410041.591 912199.327 2026860.813 1027173.773 1271052.426 375761.1148 907866.2912 523025.2098 691949.5211 251391.0001 24721.79277 2448810.758 21451.04067 2049175.201 19873.59561 2068376.305 21166.27927 2338291.941
Nicotinuric acid 718429.2291 1633365.344 1432279.283 1189947.444 3842408.026 3609318.375 3953443.464 2424857.543 1786006.435 741946.4804 2104954.978 1413943.197 3335941.368 2068831.626 1680205.847 1045666.074 2816264.517 1960735.147 2141098.101 1397239.492 3420165.968 1777925.123 3069701.327 2124199.913 2511387.638 1335362.916 5080688.656 3298391.106 3632585.899 2080248.72 17574.43613 178960.1222 19319.19528 2619789.756 19097.57648 2854899.583 21949.71625 2662790.116
(+)-Australine 4868934.69 3766403.623 6017859.453 4384803.597 3592107.365 3176246.188 2734921.66 1576738.309 4346004.674 2599205.985 3923742.026 2787873.786 4239223.604 3424694.893 2818813.861 2744384.099 4716721.118 3331072.367 2018021.404 1474359.277 4145377.223 2820678.069 4598402.119 3741021.308 4529931.137 2342693.606 3626184.118 3183115.102 3264211.685 2722095.659 87848.50616 309214.1722 89543.99308 4328611.985 61407.32269 2880640.518 58094.96974 3899315.624
D-lysopine 1592866.865 1587685.8 1192711.999 885181.0682 1369005.343 1118049.068 926437.1918 661806.1067 1748863.655 556204.5456 3338113.495 1908127.48 3561748.329 2025137.225 5349782.393 2867146.136 2801821.3 1781458.965 3769366.332 2372087.535 2110546.301 1093246.481 1281489.408 893685.312 1130516.299 528190.4734 1159040.606 784396.4337 1354647.572 658364.6781 36003.54705 573410.5499 30404.47496 1663947.164 27215.71772 1586396.361 24897.88379 1643458.173
MW5604750 3615740.868 3024656.644 3254879.075 2407317.447 3489176.076 2580081.545 3029588.038 1776761.263 4691727.305 1243781.354 3358607.022 1718867.301 3938458.25 2015279.723 3283659.977 1324013.719 3588841.399 1784987.913 2404960.643 1505705.98 2633101.925 1469541.369 2695862.611 1402120.263 2352830.915 1064773.575 2214534.67 1688364.71 2635443.645 1119967.328 26787.75111 3573747.843 24700.36783 3226789.48 22803.19419 2759410.342 22377.29048 3496930.133
9-Nitrooleate 2597574.719 2296586.757 6142875.198 4568522.043 2097604.538 1778939.897 2820968.283 1796307.057 1600227.56 437797.5831 1729340.679 930377.3068 2905099.774 1658991.428 1540693.268 801233.1574 3708820.857 2362413.559 1777094.496 1078478.711 1171406.659 649800.3219 1150376.006 756400.3546 901323.9735 577704.8213 373440.9517 281407.1415 859633.0297 477916.0496 135419.1823 534898.1494 129968.0722 1738268.333 124563.4191 1660913.506 1959351.729 1717406.973
Ala-Thr 1964665.146 1751091.1 2600996.675 1999142.881 2335085.388 2275330.942 1796659.082 1083756.427 2963332.52 1047515.074 2851857.563 1650610.177 2195815.332 1260253.696 2969269.583 1690955.246 2100438.236 1198746.188 2728804.596 1767779.839 5305542.797 2977152.675 2046808.396 1101468.824 3405013.131 1660813.77 1434143.514 767811.8838 2474904.866 1288795.203 25704.30227 27151.29855 21489.15613 2174402.46 19928.30934 2202931.498 19774.83015 2181018.247
Phenacetin 2638419.823 2487472.637 180833.034 240492.8142 2842329.626 3266084.643 3242221.162 1820492.83 4471432.14 1055664.031 4680073.04 1868365.077 2880035.033 1046637.961 1657506.963 644353.2348 3839919.755 2170122.309 552128.1164 70845.7704 765264.5779 154835.4387 1276976.516 123713.3083 140976.3728 86926.77716 1401574.123 347356.7651 157912.2911 73786.17452 43156.54486 570593.2806 52382.95737 2454076.849 22710.78436 2223523.545 17225.46088 2379167.012
L-decyline 1020825.469 1180007.088 5776483.658 4478695.712 894834.5772 823003.1084 1212188.688 757683.1562 1911936.669 728625.356 732699.676 537569.7902 582491.5613 444229.3889 1035532.184 544261.1947 2542545.069 1396955.064 859067.9773 561998.8694 1869811.774 754344.6264 4145821.503 2460072.877 946642.0917 531477.1141 2478270.516 1310441.752 1846069.095 1032953.269 51682.20528 3585141.689 39417.56091 3221311.638 33244.78382 3094035.74 44845.46289 3432884.997
arg-leu 1874202.776 1839561.223 2693076.813 1859165.176 2220290.573 1880450.656 1581349.783 901895.2547 4156362.281 1088912.832 4398827.068 2920618.645 4264336.64 2066427.048 5090847.313 2650389.85 3975555.208 2235110.982 4306343.926 2491241.51 5365439.525 2350176.065 2433682.852 1339930.744 2637824.359 1186195.382 1606918.057 890563.6374 2769673.073 1300372.309 29020.37672 31009.4083 26086.6891 2837872.178 22346.53972 2829015.283 20544.60995 2835556.555
Tetraacetylethylenediamine 338452.3881 207291.1667 389594.0093 202936.5561 323812.6371 304526.8434 340134.6816 264503.072 401422.7144 192563.7058 382173.6306 300924.8354 226614.5165 121811.5032 209451.2408 234859.0294 245757.8699 178991.1294 182010.2897 244760.8967 456641.2387 207084.0733 552906.8711 361762.9854 778295.2962 388544.8753 1261747.075 782412.5046 4714514.314 2346406.693 36929.02177 1066226.312 38628.61035 627087.3273 37049.02747 610268.7118 40875.63713 980299.3209
N6-METHYLLYSINE 318548.9703 338063.4581 270667.3852 223330.2748 285455.9652 239703.4774 222519.6857 159532.8161 251219.4992 113036.9877 387594.2173 253344.6698 395932.3856 258027.9953 275973.3519 171211.9283 297536.9716 159511.3502 231102.2888 163876.221 5856350.012 2797167.505 1612174.793 925222.2873 2509772.412 1085285.639 732183.4387 229077.023 609828.9234 321730.0838 39925.83362 497390.2296 30059.07901 811694.7397 25245.83574 507572.5606 21888.61935 720965.128
MFCD02728197 1546294.037 1386622.049 1229922.642 869052.1425 2015508.323 1399642.064 1053661.792 737720.3905 1588571.076 499150.2592 3935520.971 2063655.679 4373736.279 2540423.618 4494657.105 2841978.301 3375538.252 2254886.947 2823752.196 2027759.384 1737754.736 889133.4 2059973.977 1089907.86 1007701.181 585829.8641 2705085.097 934975.0497 1358274.391 691187.3771 49602.96907 2136287.725 39315.74273 2057052.769 31780.41342 1729119.68 38282.49788 2094283.716
pretyrosine 4543641.299 4550279.546 2045025.683 1691882.547 3808400.572 3383813.285 2765998.136 1709129.274 2570785.652 1021831.069 3975276.121 2286957.497 4435533.279 2505800.348 4144037.851 2067689.513 2351820.411 1385781.478 3205195.158 1991942.464 1994051.309 912813.4807 2879567.994 1976239.673 2320844.927 1120948.517 3288190.638 2006453.358 2400010.021 1386447.431 101032.2121 3383972.307 35879.0707 3452308.592 37493.00317 3169832.117 36516.88342 3420053.876
Guanidinoethyl sulfonate 2624950.397 1485524.349 1933628.807 1578014.782 2707332.941 2451907.869 2700261.834 1992704.87 2496392.801 1310817.149 1876057.154 1489996.551 1068011.294 707546.3651 1912538.694 1368732.622 1404845.865 1197708.539 2414255.021 1898744.88 4663574.184 3120501.264 3485951.309 2794967.591 4121826.406 2525171.64 2345278.183 1732269.906 2966287.381 1973053.025 27131.04941 163944.9887 23442.10536 2418999.096 21499.24248 2729831.913 21093.03695 2493631.775
exalamide 499127.7725 248570.0458 5104737.379 3973553.072 295986.5339 307079.3095 248179.3256 164512.7048 351239.5106 159557.7275 323864.901 163041.4659 530517.1781 344143.0469 410673.4765 150033.0935 764782.8943 442699.8217 232748.7714 155791.275 387926.521 270567.3725 842265.1295 530635.1335 685597.5302 484592.6996 596802.2556 387365.8908 538927.2287 420522.8108 120074.5131 545293.9544 87279.54414 1189252.955 86986.28279 998280.8786 58035.87493 1137753.218
Valpromide 4797776.529 4643663.738 2659979.056 2048945.948 5388393.327 4967607.686 3276742.141 2124893.241 3015745.004 1263840.944 292135.4916 181584.5216 112803.2362 63901.08476 800630.9523 457623.3753 592546.7349 213562.1162 187223.9001 93799.17217 4882030.35 3098436.13 3367267.697 2423662.269 4197679.471 1973894.136 2729534.259 1915446.035 3106039.437 1294087.811 172899.6164 124517.4955 26385.81745 2509124.2 100853.0699 2255418.786 104415.4272 2434300.846
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 311636.4253 471573.648 1431571.87 1580003.15 323378.4669 290443.4032 245362.3036 262528.3768 460896.0897 237747.8476 2255782.092 1457905.515 524321.9293 438348.5654 790263.421 652767.6484 365236.282 249786.28 397562.9572 322023.9433 2552828.902 1672757.55 1334889.914 1113004.119 2550023.132 2124191.177 3896468.037 2702823.846 673722.1107 732531.7661 27149.4663 697555.2833 160622.8324 1571040.595 1664733.507 1190629.192 13029.616 1086045.283
2,3-Methyleneglutaric acid 69783.41864 54346.27543 41021.79986 32310.10982 60151.45569 50213.39469 38223.12301 33027.79586 72086.57867 74448.72009 43956.49331 38703.48533 39156.57197 36889.82319 47477.82292 65344.82974 4071017.45 2113037.748 35313.671 30350.41141 61053.84498 45132.75687 46938.55787 37403.57595 59923.03133 38545.31161 66994.76526 51072.52027 48100.78629 49829.95947 39242.09845 317258.9012 39177.69037 252156.2133 42818.77645 197622.1172 54269.71433 312095.9655
D-Lysyl-L-valyl-D-valyl-L-allothreonine 881262.2358 780498.3426 376371.8327 261254.8428 622623.6042 644426.8093 216483.704 147613.4051 270487.4312 111557.3194 1798273.386 675720.9315 406707.9304 123461.8351 381009.8698 143920.1844 477946.5958 166235.3809 92512.52457 93554.94487 739175.8606 166369.8215 3917746.018 2175444.709 1078385.17 152464.5974 3958724.16 1618704.748 1969572.222 944767.6311 32060.62683 1187330.719 34026.15886 1128262.234 31050.06247 923028.3662 34080.38769 1185092.887
7,8-Dihydrobiopterin 2016722.63 2372708.091 3101628.133 2177235.85 2274412.153 2529943.229 2776982.033 1404088.261 2782082.816 861543.3742 2085032.91 1110224.289 2652395.61 1281399.304 2376769.145 1303507.346 2042564.832 1304011.22 1820177.299 1063134.772 3597853.816 1714591.698 3899271.395 2498402.33 1660560.438 901041.0599 3835122.961 2102704.214 3181196.671 1621437.001 19682.51605 227422.679 19321.7746 2250272.778 19803.27337 2164755.156 24006.76674 2233987.159
4-Hydroxyprolylleucine 2099389.558 2937338.033 2783727.286 1696699.833 2396724.586 1964757.278 1343193.613 848308.959 3720931.753 1278328.761 4319194.788 2264428.279 2224456.02 1280076.825 2475661.977 1943106.846 3155100.309 1696792.741 2672791.978 1763945.145 4551246.554 1868112.497 2292508.39 1316809.181 2009362.923 838907.0939 1539495.502 773463.7242 2769353.842 1340373.053 135804.0613 615079.4 117368.1367 2504904.228 101819.0054 2474047.642 88095.20846 2496296.921
leu-lys 1702551.006 1289458.562 2168435.586 1407455.71 2122361.266 1788509.373 1579244.265 667793.7538 3310470.548 936262.8002 4468796.188 2424756.282 3761744.064 1835693.318 3834478.922 2508930.989 3010556.818 1832457.714 3646646.628 2331971.826 4288992.936 2013758.581 1985067.12 1021697.149 2379329.46 1034218.951 843876.2785 613765.7093 1867088.222 1043163.583 33877.70514 25833.95735 28914.15073 2222667.075 47676.33883 1855897.208 32619.08489 2123643.775
NP-016455 260395.3079 334410.9654 381356.9291 326314.2532 341099.5045 318031.139 309046.7003 232437.738 349997.6407 156193.4169 310389.0299 213841.6785 314652.1557 203306.6723 435741.0235 258084.3005 278697.7291 172453.1928 432317.1143 215737.9188 330959.0453 207547.6695 469110.4162 291993.8595 564314.3118 469757.9983 1195545.229 744761.1816 3604241.321 2015107.259 35897.26089 273214.2823 32077.08324 748551.2641 27259.28603 715593.1654 27304.79171 740126.0539
2'-Deoxyinosine 2196071.221 2297061.429 2440624.661 2064553.004 2295289.677 2041064.258 2047554.902 1321774.695 2583138.179 976798.2862 2037784.656 1203893.273 2162712.741 1423752.617 2844727.893 1645202.276 2016047.01 1456632.982 2336577.059 1615305.043 1809902.249 1101420.41 3652151.359 2277263.865 1910468.318 993184.6937 2501042.074 1808958.603 3011959.035 1683319.643 28614.94293 334361.0572 26664.97598 2311485.096 26147.25229 1953153.159 26257.32972 2228283.819
ala-cys 1581568.228 1889245.526 1383251.779 1353571.056 2495476.037 1894957.885 1722521.516 1030070.024 1025784.658 363591.6232 3851056.555 2449697.945 2930035.721 1757674.274 2917352.743 1590956.962 2722013.142 1588630.868 2499678.47 1767978.432 2465755.974 1232052.037 1543542.922 984658.9233 1766543.598 856195.0025 1533816.861 906789.45 1412347.006 770666.5354 49426.58677 617891.5944 48870.25981 1816624.539 45212.69652 1608219.058 40649.48136 1765905.439
Basic Violet 1 353463.3575 325185.9348 185624.7133 248547.9794 2261745.845 2782066.822 67622.93899 160317.4549 157460.5994 130890.7396 443957.8995 368150.1301 833553.9262 533787.4234 3499833.993 205068.4253 1857881.858 1994254.098 928639.6042 1225172.68 407768.2912 143631.486 270456.3702 163427.3195 435090.6811 150234.1532 181545.1857 159544.057 149662.5828 127947.1433 157118.0955 711795.7337 104746.2763 656634.2185 81890.45793 610384.3811 79849.48993 680906.66
asn-val 174838.0236 581747.1453 520519.1819 307682.6956 548005.0408 302536.5332 492531.9392 83790.77883 1279166.204 86379.93704 1908786.377 75868.4749 2196216.695 468552.9953 3523626.575 371975.4852 2148539.838 232469.5759 2510516.882 678998.3534 1125132.486 141726.8217 598384.952 92895.45037 366993.3543 75021.92081 516128.9051 73963.85989 716146.1482 79159.12408 24908.54187 126678.5059 21553.80603 1066739.106 19213.99989 903679.6449 19571.37237 1027367.706
6-[(1E,3Z,5E,7E,9E,11Z)-13-Hydroxy-3,7,12-trimethyl-1,3,5,7,9,11-tridecahexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 673909.7523 540165.5074 1115543.268 741970.3141 692093.224 417770.3946 1205221.442 1005908.588 836225.8663 181094.4632 782455.6538 764214.6225 626187.6604 727919.3212 1665731.398 324602.7158 674546.155 901639.8643 987651.8643 391850.3832 2939188.175 127546.0467 2563465.103 1671897.046 2921646.664 170183.8335 3276275.355 2105853.214 1546890.344 185709.0936 18758.68769 101223.7049 18434.04395 1132820.093 19578.47304 1301554.299 24212.64342 1164206.943
(2E,4E,16Z)-1-(1-Piperidinyl)-2,4,16-icosatrien-1-one 229153.2797 169738.8964 285549.2692 349733.3328 1329752.81 2762976.062 194915.6855 151268.3571 1787110.445 651094.0662 3344916.71 3492214.777 525656.0479 231442.0295 191524.7342 147929.7225 283505.3467 170353.6547 119565.9777 95798.36805 1061495.5 107604.2475 776125.9043 681627.9488 686037.3537 411077.3498 2183030.706 135322.8132 1480758.878 704052.1323 33185.88393 105622.0191 35049.95613 869807.4693 31869.08507 1014517.547 34765.33088 903231.0397
Ginkgotoxin 1333415.457 1961271.118 3306359.739 2959838.087 1785132.371 1653348.032 1932829.844 1276808.431 3129890.227 1335400.588 1677249.41 1413765.149 2023715.455 1079486.929 2554214.641 1635273.843 2260411.577 1498396.3 1836565.902 1263270.963 2351425.183 1451947.615 2568500.394 1764145.925 2354425.1 1400425.134 2371855.14 1513547.098 2471488.975 1398880.318 67931.16637 522443.7129 36101.70373 2517362.551 33920.2975 2435674.021 60184.66383 2498206.636
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde oxime 3533493.528 2019969.351 1431348.862 945420.0814 1137328.906 1474565.809 539264.4183 147568.5122 767090.3495 109768.7693 3348351.647 667317.7465 3418787.294 527660.2319 1925348.649 177240.5341 2310064.877 168861.9353 1513418.168 488913.912 1221076.826 2077251.477 470837.9617 167069.4157 733744.4852 139872.1434 796371.3322 179695.9764 429068.7942 118803.854 54933.04488 186593.4939 43373.35092 1904991.74 33224.02993 1735198.079 28615.02781 1850883.609
Codonopsine 216817.7422 402879.9079 576053.0559 821132.3854 435308.5152 456174.6336 604645.417 243330.3914 629581.6814 124376.4191 423127.149 390871.8547 410070.7943 259231.9839 505189.1171 43373.94046 431091.7805 359049.1712 345060.5306 273748.7486 798777.2054 442298.8233 3270826.503 2065004.045 491533.3474 268154.0871 2073651.286 1142707.036 523640.0728 33096.07731 107968.8032 413625.6512 116095.793 701469.7382 97572.19956 613284.4992 97113.99483 674173.9032
3-Methylcrotonylglycine 1101579.794 1377425.899 2800194.649 2225505.552 1054129.019 750305.9146 1454586.164 937658.6388 1872451.866 558456.2466 1766682.56 579034.5649 790495.967 1011705.465 1921267.069 980452.3029 2571038.645 1631223.207 1298262.08 745201.0399 1970456.012 1060636.901 2967190.305 1171660.264 1360611.99 638575.7259 1857272.794 1409203.438 1684657.507 755172.8383 35674.81911 526534.1831 29412.45863 2043134.215 24998.34049 1714951.368 57080.58876 1950082.181
L-Glutamic acid, 5-[2-(4-carboxyphenyl)hydrazide] 1340486.118 1188989.751 743322.9429 677495.2876 2134259.018 1897069.714 901254.397 548500.9828 1016505.937 290006.7237 738169.0577 440867.8049 1133543.59 546682.353 1992578.287 1092656.273 2604509.401 1705474.256 618874.0636 295636.9336 1085208.748 508214.7903 1193537.245 666706.3329 917313.8609 462193.0372 553885.2777 407937.6119 575006.258 316635.2711 83606.17958 866115.9886 95431.76658 848903.1399 102376.0274 845762.0328 130642.3741 865162.3583
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Tris(2-butoxyethyl) phosphate 46.15 398.24283 1.392 WTLBZVNBAKMVDP-UHFFFAOYSA-N 934 6292 C14446 6540
Creatinine 41.67 113.05894 3.192 DDRJAANPRJIHGJ-UHFFFAOYSA-N 13 568 HMDB00562 C00791 588
N-(tert-Butoxycarbonyl)-L-leucine 49.38 231.14664 3.877
6-Methylnicotinamide 56 136.06351 5.214 IJXDURUAYOKSIS-UHFFFAOYSA-N 272 86975 96351
2,2'-Iminodipropan-1-ol 57.14 133.11012 3.216
Creatine 45.28 131.06941 8.432 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
L-Phenylalanine 43.59 165.07885 5.081 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
Taurine 45 125.01465 7.599 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 58.33 148.05237 5.108
N,N-Diethylethanolamine 52.17 117.11541 3.395 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
Valine 53.85 117.07906 6.816
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide 29.63 805.56113 2.021
Inosine 59.57 268.08033 3.67 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1234 5799 HMDB00195 C00294 6021
L-Norleucine 41.94 131.09457 5.787 LRQKBLKVPFOOQJ-YFKPBYRVSA-N 1824 9103 HMDB01645 C01933 21236
2'-Deoxycytidine 20 227.09034 3.836
Hypoxanthine 60.87 136.03827 3.653 FDGQSTZJBFJUBT-UHFFFAOYSA-N 441 768 HMDB00157 C00262 790
Adenosine 87.5 267.09621 2.707 OIRDTQYFTABQOQ-KQYNXXCUSA-N 297 186 HMDB00050 C00212 60961
D-(+)-Proline 31.25 115.0635 6.968 ONIBWKKTOPOVIA-SCSAIBSYSA-N 1783 8640 HMDB03411 C00763 8988
Nicotinamide 71.43 122.04801 1.974 DFPAKSUCGFBDDF-UHFFFAOYSA-N 517 911 HMDB01406 C00153 936
.alpha.-Aminoadipic acid 66.67 161.06863 6.447 OYIFNHCXNCRBQI-UHFFFAOYSA-N 320 456 HMDB00510 469
Benzyl butyl phthalate 43.33 312.13568 1.381 IRIAEXORFWYRCZ-UHFFFAOYSA-N 29 2257 C14211 2347
NP-018660 44.35 226.15668 1.547
Cytidine 37.78 243.08518 4.744 UHDGCWIWMRVCDJ-XVFCMESISA-N 364 5940 HMDB00089 C00475 6175
Cytosine 46.15 111.0434 3.824 OPTASPLRGRRNAP-UHFFFAOYSA-N 365 577 HMDB00630 C00380 597
L-(-)-Methionine 76.19 149.05094 6.17 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
3-Methylsulfolene 21.05 132.02441 6.193
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 61.88 208.14615 1.405
2,6-Dimethylpyrazine 42.86 108.06882 9.316 HJFZAYHYIWGLNL-UHFFFAOYSA-N 6563 7650 HMDB35248 7938
N-Methylhistamine 46.88 125.09538 9.314 PHSPJQZRQAJPPF-UHFFFAOYSA-N 317 888 912
trans-3-Indoleacrylic acid 42.86 187.06314 5.58 SXOUIMVOMIGLHO-AATRIKPKSA-N 928 10607876 HMDB00734 5375048&
Trimethylamine N-oxide 23.53 75.06877 3.977
Caffeine 16.04 194.08023 1.621 RYYVLZVUVIJVGH-UHFFFAOYSA-N 338 2424 HMDB01847 C07481 2519
Cyprodenate 53.57 227.18834 1.452
N-Undecanoylglycine 55.25 243.18312 1.71
Bis(2-ethylhexyl) phthalate 53.85 390.2765 1.32 BJQHLKABXJIVAM-UHFFFAOYSA-N 30 21106505 8343
D-PANTOTHENIC ACID 53.52 219.11033 2.535 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
3-Methylcyclopentene 31.58 82.0785 2.921
L-Tyrosine 46.67 181.07378 6.809 OUYCCCASQSFEME-QMMMGPOBSA-N 2255 5833 HMDB00158 C00082 6057
3-(3,4-dihydroxyphenyl)propanoic acid 54.55 164.04702 6.794
6-Methylquinoline 15 143.07344 1.487 LUYISICIYVKBTA-UHFFFAOYSA-N 2933 6792 HMDB33115 7059
Deanol 66.67 89.08449 4.889
Bis(methylbenzylidene)sorbitol 38.64 386.17194 1.488 WOOQSKAMMPIQIW-HCXPZJNHSA-N 7439 90474944
Benzoxazolone 25 135.03181 2.126
N-Stearoyltyrosine 33.33 447.33422 2.093
Triethanolamine 51.85 149.10512 6.428 GSEJCLTVZPLZKY-UHFFFAOYSA-N 750 13835630 HMDB32538 7618
Ubiquinone 9 55.26 794.62065 1.31
L-Threonic acid-1,4-lactone 14.29 118.02785 2.686 SGMJBNSHAZVGMC-STHAYSLISA-N 419 466979 HMDB00940 2724794
QS4476500 30.56 152.05832 2.258
Adenine 18.75 135.05435 2.463 GFFGJBXGBJISGV-UHFFFAOYSA-N 296 185 HMDB00034 C00147 190
S-Allyl-L-cysteine 62.96 161.05081 3.266
N8-Acetylspermidine 78.57 187.16831 13.413 FONIWJIDLJEJTL-UHFFFAOYSA-N 503 110264 HMDB02189 C01029 123689
5-Methylcytidine 42.86 257.10088 4.19
1-Vinylimidazole 28.57 94.05334 11.95 OSSNTDFYBPYIEC-UHFFFAOYSA-N 7372 59558 66171
Histamine 60 111.07989 11.968 NTYJJOPFIAHURM-UHFFFAOYSA-N 1350 753 HMDB00870 C00388 774
Diethylamine 25 73.08971 3.152
N-Acetylhistamine 33.33 153.09012 5.045 XJWPISBUKWZALE-UHFFFAOYSA-N 316 62805 HMDB13253 C05135 69602
Guanosine 40.74 283.0913 4.937 NYHBQMYGNKIUIF-UUOKFMHZSA-N 1228 6544 HMDB00133 C00387 6802
2-(3-Phenylpropyl)tetrahydrofuran 63.16 190.13562 1.394
Val-Leu 60 230.16278 5.082
2908 37.93 85.08963 5.439
(E,E)-2,4-Dodecadienal 70.13 180.15124 1.413
Octadecanamine 25.86 269.30784 1.945 REYJJPSVUYRZGE-UHFFFAOYSA-N 2976 15016 HMDB29586 15793
L-Kynurenine 94.44 208.08458 5.169 YGPSJZOEDVAXAB-QMMMGPOBSA-N 478 141580 HMDB00183 C00328 161166
Leu-Val 66.67 230.16292 8.802
1774244 41.38 173.11624 4.131
Diethanolamine 42.86 105.07928 6.864 ZBCBWPMODOFKDW-UHFFFAOYSA-N 1792 13835604 HMDB04437 8113&
LU3453000 57.14 84.02105 5.862
5-Hydroxyindole-3-acetic acid 35.29 191.05814 5.177 DUUGKQCEGZLZNO-UHFFFAOYSA-N 256 1760 HMDB00763 C05635 1826
Bis(3,5,5-trimethylhexyl) phthalate 64.29 418.30721 1.36
6-Oxo-pipecolinic acid 40 143.0581 5.412
Methyl-L-histidinate 64.71 169.08495 6.348 BXRMEWOQUXOLDH-LURJTMIESA-N 474 83857 92893
Pyridoxal 28 167.05816 5.176 RADKZDMFGJYCBB-UHFFFAOYSA-N 567 1021 HMDB01545 C00250 1050
2-Hydroxy-N-(2-hydroxyethyl)propionamide 62.5 133.0738 3.957
1-Methylimidazoleacetic acid 42.86 140.05848 6.275 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
L-(-)-Threonine 48.15 119.05834 4.935 AYFVYJQAPQTCCC-GBXIJSLDSA-N 1826 6051 HMDB00167 C00188 6288
Pipecolic acid 48.98 129.07899 6.83 HXEACLLIILLPRG-UHFFFAOYSA-N 548 826 849
Homo-L-arginine 77.78 188.12722 11.393
lentiginosine 40.74 157.11026 4.978
5-methyldeoxycytidine 39.13 241.10592 3.464 LUCHPKXVUGJYGU-XLPZGREQSA-N 1412 389065 C03592 440055
Hippuric acid 32 179.05794 2.523 QIAFMBKCNZACKA-UHFFFAOYSA-N 439 451 HMDB00714 C01586 464
5-Methylcytosine 54.55 125.05887 3.441 LRSASMSXMSNRBT-UHFFFAOYSA-N 263 58551 HMDB02894 C02376 65040
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1Z)-1-octadecen-1-yloxy]propyl (6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoate 50.57 723.51864 2.066
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 60 244.08774 1.972
Phenylacetylglycine 40 193.07373 2.446 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
N-acetyl-L-2-aminoadipic acid 89.74 203.07923 5.216
L-(-)-methionine 35.29 149.05096 2.448 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
N-Phenyl-beta-D-glucopyranosylamine 18.18 255.11012 4.062
Hexylamine 36.36 101.12071 2.624
3-(4-hydroxy-3-methoxyphenyl)propanoic acid 46.67 178.06273 2.756
L-Tyrosine methyl ester 57.89 195.0893 2.784 MWZPENIJLUWBSY-VIFPVBQESA-N 3276 63818 HMDB29217 C03404 70652
5-Butyloxazole 35.71 125.08403 5.319
Prolylleucine 48.48 228.14719 7.91 ZKQOUHVVXABNDG-IUCAKERBSA-N 559 392116 444109
(R)-Salsolinol 78.57 179.09433 2.235 IBRKLUSXDYATLG-UHFFFAOYSA-N 594 49181 HMDB05199 54456
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine 30.77 133.05609 1.709
Ketamine 53.85 237.09174 1.752 YQEZLKZALYSWHR-UHFFFAOYSA-N 1062 3689 3821
2-Quinolinecarboxylic acid 31.25 173.04743 1.981 LOAUVZALPPNFOQ-UHFFFAOYSA-N 1390 6857 HMDB00842 C06325 7124
Allantoin 40 158.04375 3.376
epsilon-Caprolactone 66.67 114.06815 1.545 PAPBSGBWRJIAAV-UHFFFAOYSA-N 7295 9972 10401
Stachydrine 12.5 143.09452 12.169
4alpha-hydroxymethyl-4beta-methylzymosterol 36.25 428.36576 1.332
Urocanic acid 35.71 138.04272 2.17 LOIYMIARKYCTBW-OWOJBTEDSA-N 770 643824 HMDB00301 C00785 736715
D-Sphingosine 77.05 299.28194 2.188 WWUZIQQURGPMPG-KRWOKUGFSA-N 418 4444047 5280335
N6-Me-Adenosine 20 281.1121 6.742 VQAYFKKCNSOZKM-UHFFFAOYSA-N 10245 1798 1869
ALA-PRO 40 186.10024 3.478
Crotanecine 34.62 171.08932 3.393
Gly-Leu 57.14 188.11583 3.273 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
ISOXYL 29.55 211.13176 1.692 JLLJHQLUZAKJFH-UHFFFAOYSA-N 1643 38009 C18432 41648
1,1,6-Trimethyl-1,2-dihydronaphthalene 66.67 172.12503 1.397
NP-022512 30.91 410.28894 11.798
4-Pyridineacetic acid 46.15 137.04755 6.594 PAEXAIBDCHBNDC-UHFFFAOYSA-N 244 31540 34228
2-Amino-N,N-diethylacetamide 73.68 130.11059 7.921 CEHVLIKQGJYEJA-UHFFFAOYSA-N 112 372434 420729
acetyltaurine 40 167.02507 4.614
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 58.57 189.0821 2.434
valganciclovir 50 354.16457 3.435 WPVFJKSGQUFQAP-GKAPJAKFSA-N 3546 57721 HMDB15548 64147
Triisopropanolamine 50 191.15194 3.366 SLINHMUFWFWBMU-UHFFFAOYSA-N 2688 23121 24730
Methylbutylnitrosamine 26.67 116.09507 3.384 PKTSCJXWLVREKX-UHFFFAOYSA-N 9915 21943 23471
Methylimidazoleacetic acid 50 140.05854 8.194 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
4-Pyridoxic acid 15.79 183.05057 6.43 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723
MO4650000 35.9 134.09421 1.673 ZWVMLYRJXORSEP-UHFFFAOYSA-N 2760 7535 C20334 7823
NP-004036 68.29 212.14102 1.826
Caprolactam 85.71 113.08424 1.727 JBKVHLHDHHXQEQ-UHFFFAOYSA-N 2867 7480 C06593 7768
Tris(hydroxymethyl)aminomethane 53.33 121.07403 8.347
7-(tert-butyl)-4-imino-1,2,3,4,5,6-hexahydropyrido[3,4-d]pyridazine-1,5-dione 27.27 234.11139 4.582
PEG n10 23.53 475.29857 2.137 DTPCFIHYWYONMD-UHFFFAOYSA-N 3164 71989 79689
g-Butyrobetaine 11.11 145.11009 4.541
THTA 28.57 146.03999 2.697
homomethionine 73.33 163.06641 2.558
senkyunolide B 38.46 204.07842 1.382
Pivagabine 50 187.12068 1.939
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 50 254.12619 4.773
L-Histidine 54.17 155.06942 11.805 HNDVDQJCIGZPNO-YFKPBYRVSA-N 473 6038 HMDB00177 C00135 6274
Cyclopamine 47.06 411.3133 1.818
MFCD00025555 76.92 202.1315 3.027
4-Indolecarbaldehyde 27.27 145.05264 5.594 JFDDFGLNZWNJTK-UHFFFAOYSA-N 1723 295698 333703
PEG n11 63.64 519.32484 2.151 PSVXZQVXSXSQRO-UHFFFAOYSA-N 3165 73316 81260
Elaeokanine C 50.34 211.15703 1.748
(2S)-2-Amino-8-hydroxyoctanoic acid 41.67 175.12068 7.932
DL-Glutamine 33.33 146.06912 9.274 ZDXPYRJPNDTMRX-UHFFFAOYSA-N 2967 718 C00303 738
Glycocyamine 31.58 117.05404 8.655 BPMFZUMJYQTVII-UHFFFAOYSA-N 434 743 HMDB00128 C00581 763
N,N-Dimethylglycine 33.33 103.06365 6.879 FFDGPVCHZBVARC-UHFFFAOYSA-N 498 653 HMDB00092 C01026 673
2-Isobutyl-3-methylpyrazine 18.75 150.11547 2.263
Hexylbenzene 38.46 162.14067 1.389
Dipropyleneglycol dibenzoate 32.98 342.14634 1.339 IZYUWBATGXUSIK-UHFFFAOYSA-N 2873 91768 101560
7-Methylguanine 23.81 165.06481 2.801 FZWGECJQACGGTI-UHFFFAOYSA-N 276 10883 HMDB00897 C02242 11361
L(-)-Pipecolinic acid 38.89 129.07901 5.7 HXEACLLIILLPRG-YFKPBYRVSA-N 1813 388365 HMDB00070 C00408 439227
1872050 61.11 229.16759 1.638
g-Guanidinobutyrate 66.67 145.08511 6.303 TUHVEAJXIMEOSA-UHFFFAOYSA-N 233 486 HMDB03464 C01035 500
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide 12.5 238.13133 2.423
n-Amylbenzene 23.44 148.12503 1.395
4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 14.29 239.09429 3.469
L-Pyroglutamic acid 40.74 129.04258 9.239 ODHCTXKNWHHXJC-VKHMYHEASA-N 1831 7127 HMDB00267 C01879 7405
2-Pyrrolidone 33.33 85.05278 2.444
N-Nitrosodimethylamine (NDMA) 28.57 74.04854 3.094 UMFJAHHVKNCGLG-UHFFFAOYSA-N 3400 5894 HMDB31419 C14704 6124
Acetoacetanilide 25 177.0788 5.634 DYRDKSSFIWVSNM-UHFFFAOYSA-N 2635 7311 7592
1-Methylhistidine 62.5 169.08501 10.785 BRMWTNUJHUMWMS-UHFFFAOYSA-N 125 312567 352019
DL-Serine 50 105.0426 9.247 MTCFGRXMJLQNBG-UHFFFAOYSA-N 2964 597 C00716 617
2-Aminoisobutyric acid 40 103.06359 3.76 FUOOLUPWFVMBKG-UHFFFAOYSA-N 114 5891 HMDB01906 C03665 6119
2-Amino-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)hexanoic acid (non-preferred name) 36.84 308.1578 2.43
Leu-Leu 50 244.17829 4.034
5,6-Dihydrothymidine 56.76 244.10549 2.597
PEG n7 14.29 326.19329 2.093 XPJRQAIZZQMSCM-UHFFFAOYSA-N 1821 72017 79718
Styrene 60 104.06267 2.717
4230434 27.27 128.09505 5.413
Irgafos 168 13.21 646.45088 1.354 JKIJEFPNVSHHEI-UHFFFAOYSA-N 575 82711 91601
DL-Tryptophan 75 408.1793 5.603 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148
His-pro 16.67 252.1205 4.104
lys-tyr 37.14 309.16858 8.607
PEG n6 25 282.16721 2.083 IIRDTKBZINWQAW-UHFFFAOYSA-N 1820 16521 17472
N-Acetylserotonin 42.25 218.10519 2.473 MVAWJSIDNICKHF-UHFFFAOYSA-N 313 879 HMDB01238 C00978 903
Tolycaine 37.5 278.16263 4.261 UDKICLZCJWQTLS-UHFFFAOYSA-N 7248 65111 72137
Zalcitabine 38.46 211.09556 8.088 WREGKURFCTUGRC-POYBYMJQSA-N 1942 22498 HMDB15078 C07207 24066
2,2,6,6-Tetramethyl-4-piperidinol 45.83 157.14653 3.516 VDVUCLWJZJHFAV-UHFFFAOYSA-N 2886 68000 75471
AE4025000 20 151.06323 8.748 ADVGKWPZRIDURE-UHFFFAOYSA-N 1841 11477 11972
Pyridoxamine 80 168.08977 8.555 NHZMQXZHNVQTQA-UHFFFAOYSA-N 568 1023 HMDB01431 C00534 1052
PEG n16 20.41 739.45497 2.24 DHORSBRLGKJPFC-UHFFFAOYSA-N 3170 73318 81262
N-(3,4-Dihydroxyphenyl)glutamine 63.64 254.08991 7.069
PEG n12 56.25 563.3509 2.168 WRZXKWFJEFFURH-UHFFFAOYSA-N 3166 73305 81248
.beta.-Alanine 14.29 89.04813 8.465 UCMIRNVEIXFBKS-UHFFFAOYSA-N 599 234 HMDB00056 C00099 239
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 53.85 199.12071 5.437
Valyl-4-hydroxyproline 75 230.12651 6.961
Lactamide 14.29 89.04813 4.258 SXQFCVDSOLSHOQ-UHFFFAOYSA-N 460 85030 94220
Methylone 22.22 207.08926 2.176 VKEQBMCRQDSRET-UHFFFAOYSA-N 2312 21106350 C20126 45789647
NP-020014 34.78 236.17716 1.392
6-Methoxyquinoline 16.67 159.06824 4.275 HFDLDPJYCIEXJP-UHFFFAOYSA-N 2627 14170 14860
salinosporamide D 50 265.13084 3.366
Phenethylamine 30.77 121.08917 2.696 BHHGXPLMPWCGHP-UHFFFAOYSA-N 1191 13856352 HMDB12275 C05332 1001
2-Acetyl-4-methylpyridine 11.76 135.06833 6.812
. 27.78 101.08439 7.385 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
Acetophenone 46.15 120.05748 3.516 KWOLFJPFCHCOCG-UHFFFAOYSA-N 2744 7132 HMDB33910 C07113 7410
butoctamide 61.9 315.20375 2.252
PEG n15 52.38 695.42934 2.218 OWTQQPNDSWCHOV-UHFFFAOYSA-N 3169 107185 120062
2'-Amino-2,3-biphenyldiol 15.38 201.07864 2.451
DL-Homoserine 63.64 119.05839 8.571
6-Hydroxy-9,9-dimethyl-5-(3-methylbutanoyl)-1-propyl-9,9a-dihydro-3H,6bH-[1,2]dioxolo[3',4':4,5]furo[2,3-f]chromen-3-one 18.67 402.1669 1.513
clomazone 10.99 239.07078 2.437 KIEDNEWSYUYDSN-UHFFFAOYSA-N 50 49469 C11095 54778
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 13.95 150.05398 2.188 PQKCWHQSKRXSPN-UHFFFAOYSA-N 4332 10437318
2-Amino-3-methoxybenzoic acid 30.77 167.05799 2.531 SXOPCLUOUFQBJV-UHFFFAOYSA-N 1726 224233 HMDB60374 C05831 255720
7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one 36.76 250.1565 1.569 DPBOXKYWJVXMAW-UHFFFAOYSA-N 7612 22369916 45359408
Cyclohexylamine 50 99.10435 5.861 PAFZNILMFXTMIY-UHFFFAOYSA-N 7281 7677 HMDB31404 C00571 7965
L-Proline 71.43 115.06355 6.461 ONIBWKKTOPOVIA-BYPYZUCNSA-N 560 128566 HMDB00162 C00148 145742
PEG n13 40.91 607.37709 2.187 AKWFJQNBHYVIPY-UHFFFAOYSA-N 3167 78633 87168
O-[{(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaenoyloxy]-2-[(7Z,10Z,13Z,16Z)-7,10,13,16-docosatetraenoyloxy]propoxy}(hydroxy)phosphoryl]-L-serine 65.59 883.53404 1.969
CI-976 46.88 393.2873 2.159
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 42.11 167.10566 4.001
(+/-)8-HEPE 66.22 300.20834 1.393 WLOUCHKFBGGNEB-GXIKJMEPSA-N 9752 17220811 16061128
Propanoylagmatine 21.43 186.14787 3.214
EJ4025000 18.18 158.14186 13.211 YGJHZCLPZAZIHH-UHFFFAOYSA-N 3403 12954 C19277 13542
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 65.22 169.10998 1.883
Dipropylene glycol dimethyl ether 25.71 162.12542 1.546
pro-cys 42.86 218.07219 2.505
Octahydrocoumarin 29.41 154.09913 1.531
9-Anthroic acid 20 222.0674 1.955
MFCD10024834 35.29 130.11059 6.618 KLZGKIDSEJWEDW-UHFFFAOYSA-N 514 109095 HMDB02064 C02714 122356
235BBF3K97 38.46 268.21853 1.371
Ureidoisobutyric acid 14.29 146.06901 5.399
Xanthine 45.45 152.03322 2.507 LRFVTYWOQMYALW-UHFFFAOYSA-N 781 1151 HMDB00292 C00385 1188
N-OLEOYL-4-AMINOBUTYRIC ACID 40 367.30966 1.375
(+/-)11(12)-EET 68.92 302.22453 1.402 DXOYQVHGIODESM-LZXKBWHHSA-N 9807 23208913 40490664
3-Buten-1-amine 75 71.07403 14.348
Propyl (9E)-12-hydroxy-9-octadecenoate 64.29 340.29607 1.317
Hypotaurine 28.57 109.02006 8.742 VVIUBCNYACGLLV-UHFFFAOYSA-N 440 96959 HMDB00965 C00519 107812
leu-gln 41.67 259.15274 3.981
3-Hydroxy-2,4,5-pyridinetrimethanol 50 185.06873 5.195
(S)-(+)-2-Amino-1-propanol 36.36 75.06896 5.648 BKMMTJMQCTUHRP-VKHMYHEASA-N 2534 72545 80307
N-Acetyl-a-D-glucosamine 57.89 221.08965 5.523
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-7,10,13,16,19-docosapentaenoate 56.14 737.50352 2.073
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 15.79 318.15754 3.657
pentabamate 50 204.11082 5.012
3-Methylhistidine 44.44 169.08501 12.208 JDHILDINMRGULE-UHFFFAOYSA-N 213 491986 565965
CY9070000 29.63 134.10946 1.571
2-(Diethylamino)ethanol 37.5 117.11542 2.55 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl tetracosanoate 22.81 827.64124 1.294
Cholest-4-en-3-one 35.94 384.33897 1.365 NYOXRYYXRWJDKP-GYKMGIIDSA-N 231 427 HMDB00921 C00599 91477
Norketamine 60.61 223.07616 1.616 BEQZHFIKTBVCAU-UHFFFAOYSA-N 851 110322 123767
Edoxudine 51.72 256.10544 2.787
3477 61.9 240.14704 7.845 VQDBNKDJNJQRDG-UHFFFAOYSA-N 2368 4679 C07807 4845
Tetrahydro-5-oxo-2-furanacetic acid 43.75 144.04218 6.451
4-Aminobenzoic acid 11.54 137.04747 2.441 ALYNCZNDIQEVRV-UHFFFAOYSA-N 224 953 HMDB01392 C00568 978
p-Hydroxybenzalacetone 39 162.06787 1.364
L-coprine 20 202.09513 1.831
pentetrazol 10 138.0905 9.121 CWRVKFFCRWGWCS-UHFFFAOYSA-N 7362 5704 C13692 5917
DL-2,6-Diaminopimelic acid 45.45 190.0951 5.024 GMKMEZVLHJARHF-UHFFFAOYSA-N 1184 842 HMDB01370 865
afegostat 57.89 147.08931 2.151
6-Aminonicotinic acid 33.33 138.04265 2.725 ZCIFWRHIEBXBOY-UHFFFAOYSA-N 175 17469 18496
1-Hexadecanoylpyrrolidine 57.41 309.30299 1.407
2-Aminooctadec-4-yne-1,3-diol 64.81 297.26632 2.221 YJXGFSAKPYAXAY-UHFFFAOYSA-N 6640 2081631 2802958
2-Arachidonoyl glycerol 70.83 395.30374 1.388 RCRCTBLIHCHWDZ-DOFZRALJSA-N 4740 4445451 HMDB04666 C13856 5282280
AC-LYS-OH 66.67 188.116 8.206
Butyl isothiocyanate 50 115.04567 1.387
1-(6-hydroxy-3-pyridyl)-4-(methylamino)butan-1-one 44.83 210.10011 2.227
3360 22.22 110.07332 1.409
5(S)-HpEPE 61.82 351.24072 1.399 NKXYOIJDQPQELO-FCWZHQICSA-N 9896 5283194
N,N'-Dicyclohexylurea 26.09 224.18861 1.464
PEG n14 45.83 651.40183 2.207 ILLKMACMBHTSHP-UHFFFAOYSA-N 3168 571172 656926
4-[(3-Acetamidopropyl)amino]butanoic acid 55.56 202.13161 7.503
2'-Deoxyadenosine 60 251.10069 2.403 OLXZPDWKRNYJJZ-RRKCRQDMSA-N 159 13135 HMDB00101 C00559 13730
N-lauroylglycine 58.44 257.19867 1.462
thr-pro 71.43 216.11077 5.795
Putrescine 42.86 88.10055 14.35 KIDHWZJUCRJVML-UHFFFAOYSA-N 3394 13837702 HMDB01414 C02896 1045
(2S)-2-Piperazinecarboxamide 29.41 129.09017 3.997
APM 41.67 175.08403 2.697
octadec-9-ynoic acid 51.28 297.26641 1.422
pro-pro-pro 23.53 309.16844 2.476
Val-Met 88.89 248.11917 6.385
Minoxidil 28.57 209.12614 6.728 ZFMITUMMTDLWHR-UHFFFAOYSA-N 811 10438564 HMDB14494 4201
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 23.91 301.15182 4.951
4-Hydroxyprolyllysine 50 259.15303 5.178
dacisteine 41.38 205.04064 2.394
5-methylthioribose 65 180.04522 3.401
Prolinamide 44.44 114.07956 6.494 VLJNHYLEOZPXFW-UHFFFAOYSA-N 3432 479142 550774
Leucylproline 26.67 228.14718 5.699 VTJUNIYRYIAIHF-IUCAKERBSA-N 468 3196828 3977067
N-[(5E)-5-Heptenoyl]glycine 50 185.10501 4.011
NP-020454 50 115.09977 2.954
DL-Ala-DL-Phe 33.33 236.11582 6.55
1,2,3,4-Tetramethyl-1,3-cyclopentadiene 46.67 122.10962 1.443 VNPQQEYMXYCAEZ-UHFFFAOYSA-N 3247 121802 138163
Supinine 31.58 283.17778 2.906
Serotonin 36.36 176.09487 4.228 QZAYGJVTTNCVMB-UHFFFAOYSA-N 123 5013 HMDB00259 C00780 5202
N-Nonanoylglycine 60.55 215.15209 1.687
L-Hydroxyproline 42.11 131.05885 8.374 PMMYEEVYMWASQN-DMTCNVIQSA-N 1825 5605 HMDB00725 C01157 5810
N1-Acetyl-5-methoxykynuramine 30.77 236.11564 2.563
DL-Glutamic acid 31.58 147.05299 1.782
1,3,5-Heptatriene 72.73 94.07852 1.404
2595 60.98 192.15134 1.429
mephenesin 28.85 182.09411 1.545
Atropaldehyde 31.25 132.05732 2.157
Fenfuram 19.67 201.07876 1.762 JFSPBVWPKOEZCB-UHFFFAOYSA-N 1615 81792 C18833 90590
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol 18.6 195.10071 2.603
Glycyl-L-leucine 42.86 188.1159 7.6 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
salinosporamide B 50 279.14624 3.323
Dihydrothymine 25 128.05867 8.764 NBAKTGXDIBVZOO-UHFFFAOYSA-N 398 84456 HMDB00079 C00906 93556
Valylvaline 62.5 216.14733 8.752
Hexamethylenetetramine 33.33 140.10604 4.782
L-Glutamic acid 62.5 147.05309 9.999 WHUUTDBJXJRKMK-VKHMYHEASA-N 470 30572 HMDB00148 C00025 33032
N~6~-(5-Oxo-D-isoleucyl)-L-lysine 50 273.16841 4.212
5-Heptyl-2-oxotetrahydro-3-furancarboxylic acid 33.33 228.13631 1.552
Rimantadine 10.99 179.16721 1.514 UBCHPRBFMUDMNC-UHFFFAOYSA-N 3448 4893 HMDB14621 C07236 5071
4-Methylcarbostyril 30 159.06833 1.518
1-(4-nitrophenyl)piperidine 14.29 206.10541 4.878
Tetramethylpyrazine 46.15 136.09985 2.595 FINHMKGKINIASC-UHFFFAOYSA-N 3261 13658 HMDB36584 14296
Kanosamine 69.7 161.06855 2.595 FOEXHEVNPRRHDY-SLPGGIOYSA-N 6234 144368 164683
APV 21.69 197.04508 1.789
6-Amino-1,3-dimethyluracil 33.33 155.06928 1.973 VFGRNTYELNYSKJ-UHFFFAOYSA-N 7406 73218 81152
3-Aminosalicylic acid 19.05 153.04237 2.112 IQGMRVWUTCYCST-UHFFFAOYSA-N 192 61723 HMDB01972 68443
Guanine 42.86 151.04925 3.629 UYTPUPDQBNUYGX-UHFFFAOYSA-N 436 744 HMDB00132 C00242 764
Psilocybin 10 284.09044 1.979 QVDSEJDULKLHCG-UHFFFAOYSA-N 5786 10178 10624
Bethanidine 16.67 177.12631 2.256
(-)-Lupinine 41.03 169.14651 1.382
1-Piperideine 60 83.07395 4.522
diethylcarbamazine 29.41 199.16837 5.342
4-Acetamidobutanoic acid 52.38 145.07374 2.211 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189
1-(3-Amino-2,3-dideoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione 19.23 241.10596 6.68
n-propylbenzene 23.53 120.09398 1.442
NP-001346 43.48 297.08903 2.049
4129939 34.09 165.04596 9.24 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 2246 139840 C02989 158980
11-Nitro-1-undecene 32.2 199.15709 1.448
acetoacetic acid 42.86 102.03192 7.738
N-Methyl-<scp>D</scp>-aspartic acid 48.28 147.05304 6.856 HOKKHZGPKSLGJE-GSVOUGTGSA-N 521 4223 HMDB02393 C12269 22880
LQ1825000 62.5 127.09967 1.39
ON1225000 37.5 172.07339 3.867 IEPRKVQEAMIZSS-WAYWQWQTSA-N 2721 4436353 HMDB38601 5271566
Acetylarginine 76 216.12215 9.133 SNEIUMQYRCDYCH-UHFFFAOYSA-N 4035 92866 102807
Methionylleucine 47.37 262.13451 5.101
2949 39.39 258.15759 1.548
NP-002854 54.9 238.12025 1.443
2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 50 264.14707 5.256
Serratanidine 18.92 295.17794 1.637
3-Methyl-1-phenyl-2-butene 18.18 146.10935 1.397
1,5-Naphthalenediamine 10 158.08435 5.588 KQSABULTKYLFEV-UHFFFAOYSA-N 2844 15851 C19463 16720
4-Hydroxybenzaldehyde 18.18 122.0368 6.798 RGHHSNMVTDWUBI-UHFFFAOYSA-N 234 123 HMDB11718 C00633 126
4,4'-Bipyridine 14.29 156.06865 5.581
Proline 66.67 115.06278 2.303 ONIBWKKTOPOVIA-BYPYZUCNSA-N 560 128566 HMDB00162 C00148 145742
Cedefingol 72 343.30817 1.624
2,4,5-Trimethoxybenzaldehyde 60.87 196.0734 1.343 IAJBQAYHSQIQRE-UHFFFAOYSA-N 1283 19331 HMDB29648 20525
(4S)-4-(2-Sulfanylpropyl)-4H-imidazole-2,5-diol 30 174.04608 6.242
15(R)-Lipoxin A4 56.52 369.25135 1.499 IXAQOQZEOGMIQS-JEWNPAEBSA-N 9796 8017153 9841438
Val-pro 50 214.13166 6.817
lycopsamine 52.94 299.17287 4.565
UNII:N506B45LBE 10.26 192.03899 1.453
1,5,7-Trimethyltetralin 40.74 174.14065 1.399
2,4-DIMETHYL-2-IMIDAZOLINE 58.33 98.08467 3.109
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid 42.42 444.3594 1.369
Tetramethylurea 66.67 116.09515 5.428
L-Theanine 60 174.10038 8.7
N4-Acetylcytidine 30 285.09558 2.64
capuride 67.57 186.13663 1.659
C8-HSL 50 227.15192 1.774
Methylenediurea 27.27 132.0646 3.563
N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 35.71 328.14197 5.207
EDDA 33.33 176.07958 5.681
Salsolinol 39.51 179.09437 1.555 IBRKLUSXDYATLG-UHFFFAOYSA-N 594 49181 HMDB05199 54456
meprobamate 40 218.12638 4.287 NPPQSCRMBWNHMW-UHFFFAOYSA-N 2296 3924 HMDB14515 4064
5-[2-(3-Furyl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid 44.93 332.19826 1.439 XWKYXEIGWQYOCY-UHFFFAOYSA-N 7854 22415934 45359865
Formiminoglutamic Acid 47.06 174.06394 6.854
asp-leu 46.67 246.12121 1.991
N-(2-Amino-4-methylpentanoyl)glutamine 42.86 259.15305 8.671
1-Linoleoyl glycerol 73.53 336.26534 1.308 WECGLUPZRHILCT-HZJYTTRNSA-N 6618 4446589 5283469
NP-002322 64.41 329.25624 1.437
cis-2-Carboxycyclohexyl-acetic acid 28.13 186.0889 3.358
Melamine 33.33 126.06522 3.16 JDSHMPZPIAZGSV-UHFFFAOYSA-N 1246 7667 HMDB41922 C08737 7955
3-Carbamoyl-2-phenylpropionic acid 50 209.06845 3.178
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 68.42 220.14613 1.498
11-Aminoundecanoic acid 66.67 201.17263 1.603
Rilmenidine 22.73 180.12602 1.569 CQXADFVORZEARL-UHFFFAOYSA-N 4975 61963 C11120 68712
Oleoyl ethanolamide 58.14 325.29773 1.43 BOWVQLFMWHZBEF-KTKRTIGZSA-N 6838 4446574 5283454
NP-017152 30 247.15682 1.666
Hopantenic acid 55.88 233.12608 1.725
Thiorphan 41.67 253.07672 2.204
ile-phe 50 278.16253 2.273
N-Caffeoylputrescine 26.47 250.13111 2.475
Carteolol 23.08 292.17807 2.136 LWAFSWPYPHEXKX-UHFFFAOYSA-N 1964 2485 C06874 2583
Aminohippuric acid 21.05 194.06904 2.556 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148
NP-011548 66.13 315.27713 1.385
pentobarbital 33.75 226.13143 1.477 WEXRUCMBJFQVBZ-UHFFFAOYSA-N 7361 4575 4737
D-(+)-Glucose 50 197.08976 6.351 WQZGKKKJIJFFOK-GASJEMHNSA-N 6210 5589 C00293 5793
1-(4-Hydroxyphenyl)-1-decene-3,5-dione 60.91 260.14081 1.602
N-Butyrylhomoserine 41.18 189.09997 5.134
2-Butenedioic acid (2Z)-, dioctyl ester 80 340.26121 1.319
IMINODIPROPIONIC ACID 33.33 161.06861 5.434
2085522 13.89 138.07894 5.229 BAHPQISAXRFLCL-UHFFFAOYSA-N 7467 11481 C19218 11976
dimethylformamide 22.22 73.05342 5.227
Valylglutamine 56.52 245.13721 5.122
Palmitylethanolamide 62.5 299.28206 1.44 HXYVTAGFYLMHSO-UHFFFAOYSA-N 6810 4509 HMDB02100 4671
6-(Methoxymethyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol 16.67 237.05533 1.758 QSTGZLCZEQENNA-UHFFFAOYSA-N 6856 2026299 2744811
Tryptamine 50 160.09973 2.901 APJYDQYYACXCRM-UHFFFAOYSA-N 1371 1118 HMDB00303 C00398 1150
(7S)-6-[(1R)-1-Hydroxyethyl]-2-imino-7-methyl-1,2,7,8-tetrahydro-4-pteridinol 54.17 223.10528 5.683
Tyrosylalanine 66.67 252.11057 3.308 NLKUJNGEGZDXGO-UHFFFAOYSA-N 751 3293501 4078684
DL-Metanephrine 42.11 197.10476 3.668 JWJCTZKFYGDABJ-UHFFFAOYSA-N 413 19844 HMDB04063 C05588 21100
pentahomomethionine 60.53 219.12886 2.891
NL8513000 16.67 191.09412 4.799
Leucine 33.33 131.09455 4.178 ROHFNLRQFUQHCH-UHFFFAOYSA-N 6 834 HMDB00687 C00123 857
3-Thiomorpholinecarboxylic acid 50 147.03536 9.181
m-carboxyaniline 10 137.04753 5.505
L-pyrrolysine 30.77 255.15774 1.982
DL-ß-Leucine 39.13 131.09448 2.569
histidinol 33.33 141.09013 1.636
6-Methyl-2-pyridinemethanol 26.32 123.06843 4.077 JLVBSBMJQUMAMW-UHFFFAOYSA-N 3348 63901 70736
Pregabalin 72.22 159.12584 1.944 AYXYPKUFHZROOJ-ZETCQYMHSA-N 2362 4589156 HMDB14375 5486971
Trimethylenetetraurea 28.57 276.13155 3.658
(2E,4Z,12E)-1-(1-Piperidinyl)-2,4,12-octadecatrien-1-one 47.06 345.3025 1.96
(2E)-3-(Carbamimidoylsulfanyl)acrylic acid 40 146.01488 8.032
15-(5-hydroxy-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0Âa,Âl.0Âl,â¸.0ÂaÂ?,Âaâ¶]octadecan-6-ol 37.12 459.40715 1.303
2S-Amino-tridecanoic acid 64.63 229.20395 1.534
L-Alanyl-L-glutamine 50 217.10605 6.209
Phytosphingosine 64.86 317.29249 2.508 AERBNCYCJBRYDG-KSZLIROESA-N 545 108921 HMDB04610 C12144 122121
Djenkolic Acid 40 254.03926 10.524
L-(+)-norleucine 50 131.09448 2.921 LRQKBLKVPFOOQJ-YFKPBYRVSA-N 1824 9103 HMDB01645 C01933 21236
Imagabalin 52.63 173.14134 2.281
Stearic acid 44 301.29834 2.224 QIQXTHQIDYTFRH-UHFFFAOYSA-N 919 5091 5281
Asp-lys 53.33 261.13235 6.838
Palmitic Acid 19.05 273.26632 2.095
Bemegride 51.61 155.09446 1.965
5-Methylbenzotriazole 14.29 133.06563 2.797 LRUDIIUSNGCQKF-UHFFFAOYSA-N 985 8381 8705
oxeladin 58.65 335.24587 1.366
S-3-oxodecanoyl cysteamine 76.67 245.14439 2.066
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 39.13 229.17872 6.379
N,N-Dihydroxy-L-tryptophan 40.91 236.07944 5.681
Acetylcadaverine 25 144.12606 2.904
Imidazoleacetic acid 42.86 126.04302 8.388 PRJKNHOMHKJCEJ-UHFFFAOYSA-N 442 86856 HMDB02024 C02835 96215
Leucyltyrosine 58.33 294.15767 5.115
D-Alanyl-D-alanine 14.29 160.08476 9.625 DEFJQIDDEAULHB-QWWZWVQMSA-N 375 4573916 HMDB03459 C00993 5460362
C16 Lactosylceramide (d18:1/16:0) 25 861.6232 2.035
Monobutyl phthalate 45.45 222.08891 1.759 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575
Quinaldine 15.38 143.07349 5.617
5-Methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole 10 191.11564 8.185 HMYPRNRPYXKLOU-UHFFFAOYSA-N 6921 2084186 2805660
7-Octene-3,5-diyn-1-ol 30 120.05726 1.461
ile-his 61.11 268.15334 10.64
Ethoxyquin 20 217.14654 1.68 DECIPOUIJURFOJ-UHFFFAOYSA-N 3202 3177 HMDB39531 3293
Lycofawcine 10 323.20937 1.706
lys-leu 72.73 259.1895 10.023
Isopropyl beta-D-galactopyranoside 57.14 222.10922 2.181
6-methyltetrahydropterin 23.81 181.09627 5.659
Leu-pro 33.33 228.14706 2.853
Fasoracetam 44.44 196.121 1.961
Val-Ser 25 204.11086 9.417
N-Nitrosodiethylamine 28.57 102.07965 7.571 WBNQDOYYEUMPFS-UHFFFAOYSA-N 3401 5708 C14422 5921
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 57.14 262.09505 3.508
Pro-Lys 60.34 243.15827 3.685
L-Homocysteic acid 33.33 183.02003 5.537
N-Acetyl-ala-ala-ala-methylester 30.95 287.14763 1.944
Perillartine 16.67 165.11499 2.63 XCOJIVIDDFTHGB-YRNVUSSQSA-N 3461 4517728 HMDB35652 5365782
N-Acetyl-D-quinovosamine 35.9 205.0948 2.363
Acadesine 66.67 258.09593 3.442 RTRQQBHATOEIAF-UUOKFMHZSA-N 304 234623 17513
l-Histidinal 42.86 139.07444 3.451
Bis(2-ethylhexyl) amine 33.33 241.2764 1.942 SAIKULLUBZKPDA-UHFFFAOYSA-N 3310 7503 7791
NP-019722 66.67 169.07372 5.236
Palmitoyl Serinol 52.17 329.29239 1.58
phenylpropiolic acid 30.77 146.03664 6.801
1-(2,5-Dimethyl-3-thienyl)ethanone 12.5 154.04639 3.551
Citroflex A-4 29.55 402.22478 1.318 QZCLKYGREBVARF-UHFFFAOYSA-N 2663 6259 HMDB34159 6505
g-Aminobutyryl-lysine 70 231.15816 11.673
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 48.28 244.06877 2.711
arg-ala 71.43 245.14871 11.789
Taurochenodeoxycholic acid 21.31 516.32292 2.526 BHTRKEVKTKCXOH-BJLOMENOSA-N 1398 343282 387316
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid 47.37 216.08963 2.88 FSNCEEGOMTYXKY-UHFFFAOYSA-N 8718 88749 98285
Anserine 68.42 240.1221 12.888 MYYIAHXIVFADCU-QMMMGPOBSA-N 1308 10960 HMDB00194 C01262 112072
N,N-Dimethylaniline 11.11 121.08918 1.731 JLTDJTHDQAWBAV-UHFFFAOYSA-N 497 924 HMDB01020 C02846 949
Methamphetamine 30 149.12026 2.274 MYWUZJCMWCOHBA-UHFFFAOYSA-N 1835 1169 1206
MFCD01318772 50 183.10047 4.618
Marimastat 48.84 331.21044 3.067
N6-Acetyl-L-lysine 62.5 188.116 8.522
Aniracetam 22.09 219.08921 2.783 ZXNRTKGTQJPIJK-UHFFFAOYSA-N 5536 2111 C13355 2196
Leucylmethionine 53.33 262.13484 4.581
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 61.7 241.16726 1.766
Trimethoprim 60 290.13756 2.357 IEDVJHCEMCRBQM-UHFFFAOYSA-N 1167 5376 HMDB14583 C01965 5578
ST2975000 10 153.05355 2.626
EPK 22.22 186.10039 8.771
nicotianamine 53.33 303.14271 6.835
Nicotinuric acid 25 180.05321 2.59 ZBSGKPYXQINNGF-UHFFFAOYSA-N 520 61774 HMDB03269 C05380 68499
(+)-Australine 14.29 189.09993 1.753
D-lysopine 66.67 218.12656 3.522
MW5604750 14.29 131.07376 5.625 ACRWYXSKEHUQDB-UHFFFAOYSA-N 625 12061 HMDB34236 12581
9-Nitrooleate 57.14 327.24052 2.373 CQOAKBVRRVHWKV-SAPNQHFASA-N 6717 9820320 11645581
Ala-Thr 70 190.09516 10.03
Phenacetin 35.71 179.09422 3.667 CPJSUEIXXCENMM-UHFFFAOYSA-N 1194 4590 C07591 4754
L-decyline 55 187.15697 2.549
arg-leu 42.42 287.1955 11.171
Tetraacetylethylenediamine 30 228.1108 3.692
N6-METHYLLYSINE 45.83 160.12078 3.337
MFCD02728197 50 280.14238 2.731
pretyrosine 37.93 227.07887 2.521
Guanidinoethyl sulfonate 57.14 167.03621 7.244 JKLRIMRKZBSSED-UHFFFAOYSA-N 5878 61635 HMDB03584 C01959 68340
exalamide 10 221.14127 3.083
Valpromide 36.36 143.1309 2.338 OMOMUFTZPTXCHP-UHFFFAOYSA-N 2035 64264 71113
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 25 161.1201 2.173
2,3-Methyleneglutaric acid 18.75 156.04215 1.913
D-Lysyl-L-valyl-D-valyl-L-allothreonine 17.65 445.2876 1.955
7,8-Dihydrobiopterin 75 239.10168 5.186 FEMXZDUTFRTWPE-UHFFFAOYSA-N 828 247 HMDB00038 C02953 252
4-Hydroxyprolylleucine 55.56 244.14203 2.392
leu-lys 70 259.18956 11.666
NP-016455 35.71 242.12621 3.008
2'-Deoxyinosine 33.33 252.08541 2.553 VGONTNSXDCQUGY-RRKCRQDMSA-N 1187 58569 HMDB00071 C05512 65058
ala-cys 30 192.05658 2.489
Basic Violet 1 29.17 357.21937 1.982 AMPCGOAFZFKBGH-UHFFFAOYSA-N 8310 144545 164877
asn-val 57.14 231.12169 5.412
6-[(1E,3Z,5E,7E,9E,11Z)-13-Hydroxy-3,7,12-trimethyl-1,3,5,7,9,11-tridecahexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 66.67 384.26529 1.977
(2E,4E,16Z)-1-(1-Piperidinyl)-2,4,16-icosatrien-1-one 36.84 373.33351 1.956
Ginkgotoxin 28.57 183.08935 2.529
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde oxime 28.57 182.06859 1.956 QXKIIRAOFHLZMD-XCVCLJGOSA-N 5246 10558014
Codonopsine 25 267.14662 1.779
3-Methylcrotonylglycine 41.67 157.07372 2.588 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485
L-Glutamic acid, 5-[2-(4-carboxyphenyl)hydrazide] 43.48 281.10027 2.407
METABOLITES_END
#END