#METABOLOMICS WORKBENCH bhoffmann18_20230626_900003 DATATRACK_ID:4118 STUDY_ID:ST002760 ANALYSIS_ID:AN004485 PROJECT_ID:PR001719
VERSION 1
CREATED_ON June 26, 2023, 9:39 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 outer medulla)
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 - 20220110_Cowley3_OM_2_22-391_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_2_22-391_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_2_22-391_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_2_22-391_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_6_24-402_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_6_24-402_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_6_24-402_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_6_24-402_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_8_28-406_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_8_28-406_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_8_28-406_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_8_28-406_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_9_30-413_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_9_30-413_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_9_30-413_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_9_30-413_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_15_26-405_C18pos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_15_26-405_C18pos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_15_26-405_C18pos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_15_26-405_C18pos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_1_16-429_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_1_16-429_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_1_16-429_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_1_16-429_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_4_18-434_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_4_18-434_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_4_18-434_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_4_18-434_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_12_20-463_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_12_20-463_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_12_20-463_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_12_20-463_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_13_12-417_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_13_12-417_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_13_12-417_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_13_12-417_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_14_14-421_C18pos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_14_14-421_C18pos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_14_14-421_C18pos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_14_14-421_C18pos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_1_10-470_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_1_10-470_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_1_10-470_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR5; RAW_FILE_NAME=20220110_Cowley3_OM_1_10-470_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_5_2-466_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_5_2-466_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_5_2-466_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR1; RAW_FILE_NAME=20220110_Cowley3_OM_5_2-466_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_7_6-468_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_7_6-468_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_7_6-468_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR3; RAW_FILE_NAME=20220110_Cowley3_OM_7_6-468_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_10_8-469_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_10_8-469_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_10_8-469_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR4; RAW_FILE_NAME=20220110_Cowley3_OM_10_8-469_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_11_4-467_C18pos Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_11_4-467_C18pos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_11_4-467_C18pos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18positive; Biological Replicate=BR2; RAW_FILE_NAME=20220110_Cowley3_OM_11_4-467_C18pos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_Blank_C18pos_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_Blank_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_1 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_OM_QC-Pool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_2 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_OM_QC-Pool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_3 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_OM_QC-Pool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220110_Cowley3_OM_QC-Pool_C18pos_10uL_4 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18positive; Biological Replicate=n/a; RAW_FILE_NAME=20220110_Cowley3_OM_QC-Pool_C18pos_10uL_4; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_1_30-413_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_1_30-413_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_1_30-413_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_1_30-413_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_6_22-391_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_6_22-391_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_6_22-391_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_6_22-391_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_8_28-406_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_8_28-406_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_8_28-406_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_8_28-406_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_9_26-405_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_9_26-405_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_9_26-405_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_9_26-405_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_13_24-402_C18neg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_13_24-402_C18neg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_13_24-402_C18neg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_13_24-402_C18neg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_1_18-434_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_1_18-434_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_1_18-434_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_1_18-434_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_4_20-463_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_4_20-463_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_4_20-463_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_4_20-463_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_7_16-429_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_7_16-429_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_7_16-429_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_7_16-429_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_11_14-421_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_11_14-421_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_11_14-421_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_11_14-421_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_14_12-417_C18neg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_14_12-417_C18neg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_14_12-417_C18neg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_14_12-417_C18neg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_2_6-468_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_2_6-468_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_2_6-468_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR3; RAW_FILE_NAME=20220111_Cowley3_OM_2_6-468_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_5_10-470_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_5_10-470_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_5_10-470_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR5; RAW_FILE_NAME=20220111_Cowley3_OM_5_10-470_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_10_2-466_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_10_2-466_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_10_2-466_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR1; RAW_FILE_NAME=20220111_Cowley3_OM_10_2-466_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_12_4-467_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_12_4-467_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_12_4-467_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR2; RAW_FILE_NAME=20220111_Cowley3_OM_12_4-467_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_15_8-469_C18neg Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_15_8-469_C18neg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_15_8-469_C18neg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=C18negative; Biological Replicate=BR4; RAW_FILE_NAME=20220111_Cowley3_OM_15_8-469_C18neg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_1 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_OM_QC-Pool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_2 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_OM_QC-Pool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_3 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_OM_QC-Pool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_4 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=C18negative; Biological Replicate=n/a; RAW_FILE_NAME=20220111_Cowley3_OM_QC-Pool_C18neg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_4_28-406_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_4_28-406_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_4_28-406_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_4_28-406_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_5_30-413_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_5_30-413_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_5_30-413_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_5_30-413_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_11_24-402_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_11_24-402_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_11_24-402_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_11_24-402_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_13_26-405_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_13_26-405_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_13_26-405_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_13_26-405_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_15_22-391_HILICpos Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_15_22-391_HILICpos; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_15_22-391_HILICpos_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_15_22-391_HILICpos_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_1_12-417_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_1_12-417_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_1_12-417_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_1_12-417_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_1_18-434_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_1_18-434_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_1_18-434_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_1_18-434_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_7_14-421_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_7_14-421_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_7_14-421_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_7_14-421_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_8_20-463_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_8_20-463_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_8_20-463_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_8_20-463_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_12_16-429_HILICpos Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_12_16-429_HILICpos; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_12_16-429_HILICpos_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_12_16-429_HILICpos_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_2_8-469_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_2_8-469_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_2_8-469_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR4; RAW_FILE_NAME=20220113_Cowley3_OM_2_8-469_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_6_6-468_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_6_6-468_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_6_6-468_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR3; RAW_FILE_NAME=20220113_Cowley3_OM_6_6-468_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_9_4-467_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_9_4-467_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_9_4-467_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR2; RAW_FILE_NAME=20220113_Cowley3_OM_9_4-467_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_10_10-470_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_10_10-470_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_10_10-470_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR5; RAW_FILE_NAME=20220113_Cowley3_OM_10_10-470_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_14_2-466_HILICpos Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_14_2-466_HILICpos; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_14_2-466_HILICpos_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICpositive; Biological Replicate=BR1; RAW_FILE_NAME=20220113_Cowley3_OM_14_2-466_HILICpos_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220116052940 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220116052940; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2_20220116155333 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2_20220116155333; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3_20220117004515 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3_20220117004515; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4_20220117093703 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4_20220117093703; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_1 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_1; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_2 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_3 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_4 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICpositive; Biological Replicate=n/a; RAW_FILE_NAME=20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_2_30-413_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_2_30-413_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_2_30-413_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_2_30-413_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_10_26-405_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_10_26-405_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_10_26-405_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_10_26-405_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_13_24-402_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_13_24-402_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_13_24-402_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_13_24-402_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_14_28-406_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_14_28-406_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_14_28-406_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_14_28-406_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_15_22-391_HILICneg Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_15_22-391_HILICneg; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_15_22-391_HILICneg_rep Treatment:HS14 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_15_22-391_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_4_20-463_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_4_20-463_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_4_20-463_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_4_20-463_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_5_14-421_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_5_14-421_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_5_14-421_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_5_14-421_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_7_12-417_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_7_12-417_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_7_12-417_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_7_12-417_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_11_16-429_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_11_16-429_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_11_16-429_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_11_16-429_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_12_18-434_HILICneg Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_12_18-434_HILICneg; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_12_18-434_HILICneg_rep Treatment:HS21 | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_12_18-434_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_1_10-470_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_1_10-470_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_1_10-470_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR5; RAW_FILE_NAME=20220119_Cowley3_OM_1_10-470_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_3_4-467_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_3_4-467_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_3_4-467_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR2; RAW_FILE_NAME=20220119_Cowley3_OM_3_4-467_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_6_2-466_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_6_2-466_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_6_2-466_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR1; RAW_FILE_NAME=20220119_Cowley3_OM_6_2-466_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_8_8-469_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_8_8-469_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_8_8-469_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR4; RAW_FILE_NAME=20220119_Cowley3_OM_8_8-469_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_9_6-468_HILICneg Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_9_6-468_HILICneg; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_9_6-468_HILICneg_rep Treatment:LS | Source:OM | CF:OM Instrument Mode=HILICnegative; Biological Replicate=BR3; RAW_FILE_NAME=20220119_Cowley3_OM_9_6-468_HILICneg_rep; Sample Type=Sample; Sample Group=LS, OM
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_2 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_3 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_Blank_HILICneg_4 Treatment:n/a | Source:n/a | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_1 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_2 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_3 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, OM Pool
SUBJECT_SAMPLE_FACTORS - 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_4 Treatment:n/a | Source:OM Pool | CF:OM Instrument Mode=HILICnegative; Biological Replicate=n/a; RAW_FILE_NAME=20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, OM Pool
#COLLECTION
CO:COLLECTION_SUMMARY Plasma was collected through an arterial and renal venous catheter throughout
CO:COLLECTION_SUMMARY the study (200 µL of arterial and renal venous blood were sampled at the day 7,
CO:COLLECTION_SUMMARY 14, and 21). Overnight urine (18 hours) from the day before the blood draw was
CO:COLLECTION_SUMMARY collected on ice. The kidneys were collected either at 14 days of HS (HS14) or
CO:COLLECTION_SUMMARY 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected for
CO:COLLECTION_SUMMARY comparison. The collected kidneys (n=5 for each group for metabolomics) were
CO:COLLECTION_SUMMARY dissected to cortex and outer medulla and snap frozen with liquid nitrogen.
CO:COLLECTION_SUMMARY Plasma, urine and tissue were stored in -80°C until further analysis.
CO:SAMPLE_TYPE Kidney outer medulla
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 outer medulla data: The tandem mass spectrometry RAW data
MS:MS_COMMENTS files (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_OM_4_28-406_HILICpos 20220113_Cowley3_OM_4_28-406_HILICpos_rep 20220113_Cowley3_OM_5_30-413_HILICpos 20220113_Cowley3_OM_5_30-413_HILICpos_rep 20220113_Cowley3_OM_11_24-402_HILICpos 20220113_Cowley3_OM_11_24-402_HILICpos_rep 20220113_Cowley3_OM_13_26-405_HILICpos 20220113_Cowley3_OM_13_26-405_HILICpos_rep 20220113_Cowley3_OM_15_22-391_HILICpos 20220113_Cowley3_OM_15_22-391_HILICpos_rep 20220113_Cowley3_OM_1_12-417_HILICpos 20220113_Cowley3_OM_1_12-417_HILICpos_rep 20220113_Cowley3_OM_1_18-434_HILICpos 20220113_Cowley3_OM_1_18-434_HILICpos_rep 20220113_Cowley3_OM_7_14-421_HILICpos 20220113_Cowley3_OM_7_14-421_HILICpos_rep 20220113_Cowley3_OM_8_20-463_HILICpos 20220113_Cowley3_OM_8_20-463_HILICpos_rep 20220113_Cowley3_OM_12_16-429_HILICpos 20220113_Cowley3_OM_12_16-429_HILICpos_rep 20220113_Cowley3_OM_2_8-469_HILICpos 20220113_Cowley3_OM_2_8-469_HILICpos_rep 20220113_Cowley3_OM_6_6-468_HILICpos 20220113_Cowley3_OM_6_6-468_HILICpos_rep 20220113_Cowley3_OM_9_4-467_HILICpos 20220113_Cowley3_OM_9_4-467_HILICpos_rep 20220113_Cowley3_OM_10_10-470_HILICpos 20220113_Cowley3_OM_10_10-470_HILICpos_rep 20220113_Cowley3_OM_14_2-466_HILICpos 20220113_Cowley3_OM_14_2-466_HILICpos_rep 20220113_Cowley3_Blank_HILICpos_1_20220116052940 20220113_Cowley3_Blank_HILICpos_2_20220116155333 20220113_Cowley3_Blank_HILICpos_3_20220117004515 20220113_Cowley3_Blank_HILICpos_4_20220117093703 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_1 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_2 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_3 20220113_Cowley3_OM_QC-Pool_HILICpos_10uL_4
Factors Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS14 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:HS21 | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:LS | Source:OM | CF:OM Treatment:n/a | Source:n/a | CF:OM Treatment:n/a | Source:n/a | CF:OM Treatment:n/a | Source:n/a | CF:OM Treatment:n/a | Source:n/a | CF:OM Treatment:n/a | Source:OM Pool | CF:OM Treatment:n/a | Source:OM Pool | CF:OM Treatment:n/a | Source:OM Pool | CF:OM Treatment:n/a | Source:OM Pool | CF:OM
Creatinine 5418794111 4236372768 4980905714 4985250606 3788915390 3117956440 8031744926 6280442061 7502205572 5581295047 5941821379 5495835160 5167465508 4647629144 4350550092 4363533302 5453058939 4697742276 6569528891 5538158567 7037951063 6344807038 5660268115 4533165892 7644723650 6263205097 13645576094 12301804181 10661071995 9458356852 4063070.244 5079721.603 4581449.531 797514.887 4935490539 4383507029 4855222760 4800368938
.alpha.-Aminoadipic acid 6642733273 5699211377 3207961390 3197132331 5504623066 4597244431 5055612355 4294871886 5039980297 3708757884 8338950440 7734838391 7988803985 7061470227 7274764381 7123152514 4880540587 3986590020 6123131933 5748934291 7049650263 5942091981 6340387056 5080324534 6630798211 5316321179 7343818833 6318447920 9179861557 7903242798 658556.5971 807353.1667 909391.1661 436652.6755 4953252200 4797421369 5030643608 4875550662
Creatine 7695080468 6718532287 4805264066 4657511304 4535190802 3709587853 6130382078 4964434725 6130496959 4590847764 6033944109 4978655723 6990837339 6240524488 5307228765 4946308738 5993366631 5093193890 5302202269 4888449825 5040881605 4290125107 4698796977 4032976409 5202511132 3964777910 5710729177 4758359439 5905893703 5068421411 2441361.758 3664079.087 4213912.255 1336416.727 5605904648 5585673861 5721518246 5558330997
N-(tert-Butoxycarbonyl)-L-leucine 5093985004 4393024639 3028011896 2912599986 3466174637 3301764618 6857326431 5518554130 4178333278 3027732780 6381188898 5267208942 6292233882 4597141275 6086889074 6236573409 6440842699 5459391499 5618417241 5029297329 4574892325 3939731728 3153276593 2379247367 4188404312 3140755844 3103262590 2641296732 3561568191 3034470081 641900.9041 799383.3736 1002275.203 137958.3109 3568118457 3709754658 3786421209 3530754965
(17Z,21R)-27-Amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaheptacos-17-en-21-yl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate 4779631120 4669172101 4416993319 4676689992 5042510947 3510081788 5954724841 6100906232 6449564094 5850304840 6155789782 5849156885 5814979159 5507468090 6548615117 5804436115 5253080682 5051055074 5698772091 6027864148 6119514625 5764642330 5039529150 5201199354 6332866441 4922202994 6778850171 5331956123 4628862184 6876784334 4379935.103 5497629.375 5684244.112 929729.8485 5333693615 5432090284 5167492869 5425811236
6-Methylnicotinamide 1236151401 1003142837 1206519018 1203365991 1282052777 1056385303 2718723301 2127835319 262834818.6 176426236.4 379648816.3 320156706.7 224592765 189190159.9 156818303.1 157786835.5 1566292973 1354415203 259383759.2 231835977.2 356688644 273686772.8 2516544746 2046349446 2604048593 1977813475 6514686375 5516484317 3981743912 3243254934 785552.5703 534751.1353 736164.4858 238434.9023 1193522966 1086279424 1252892465 1137651757
D-(+)-Proline 5397625412 4775035392 4161426291 4275508635 3224111478 2708952586 6551832692 5276054826 6144049319 4478535611 2061461028 1805880989 3330024615 3015418197 4125661355 4303468715 2308242306 2063435919 4402429669 4068415438 3780148935 3238253968 3559169730 2811337316 3809717373 2875673067 5321368224 4487941126 3187989447 2573632057 183389.4153 876380.6718 1791306.66 1305949.859 3713252818 3463579772 3730768457 3626965827
L-Norleucine 1689340467 1249354060 1281768980 969001344 914937740 1227871051 1947062242 1741806979 3005993759 2075670478 1480640387 1439705658 2402134092 1887298370 1445375455 1138093463 1510523404 1477158660 1503736780 1395023409 2641242759 2282906307 1578084116 1300428794 1571663674 1307094026 3212222516 2611986915 2001651699 1668781336 641029.4778 635351.4695 800922.0293 2023827.873 1594000569 1399366112 1552779049 1549424864
L-Phenylalanine 1520297243 1021366408 760566148 897560852.6 1127095778 992222270.3 1513784853 1140920354 2314951789 1605352498 1921957797 1635757753 2039156391 1702350638 1352301851 1412552914 1242027388 1010864018 1385132969 1146519077 2649464641 2194558425 1313893415 1081591377 1733694434 1316462798 3034571633 2545945848 1964853340 1512514988 541443.0905 495483.6758 452400.0608 165055.3865 1311605088 992181540.6 1228429283 1232734255
N,N-Diethylethanolamine 320373949.4 272560179.5 479350356.9 407628797 128051268.7 103585032.5 534057736.6 403178334.7 734870739.1 488595085.7 581238420.3 506026741 550250395.5 458952061.5 806821913.9 856693618.3 475515814.5 430243595.4 522022863.4 469499100.5 2656424944 2104937091 1944868448 1706114723 445942676.6 320598625.9 1112382084 938227658.2 2728990263 2113826299 276230.3449 272909.6256 273928.6507 3204183.24 1586371570 1448684858 1547285608 1558021663
D-(+)-Pyroglutamic Acid 2742055572 2484586963 1887872145 138596717.4 1716981222 1440743088 1259888694 1086598898 1412463774 1071265411 1256714190 1074212135 1169582686 959045955.9 959609537.4 970296838.5 1001143779 829173915.9 956410092.7 886062321 1388096603 1190239765 2107127326 1562057608 1377504293 28333550.34 1805576490 148752857 2215299214 1820512515 242788.6963 311933.4672 642453.5761 174891.6214 1705819370 1662897586 1622753905 1717703127
2,2'-Iminodipropan-1-ol 208941188.4 185219121.7 99965496.71 100050587.4 81144754.95 67521851.31 114774353.2 88601163.64 188911846.1 138407642 231607675.5 202532708.9 233164497.2 228182218.9 281880927.6 291438726.5 463774187.3 406335825 276418029.3 272018168.8 1949953633 1685880275 786266968.3 655525891.3 1278466720 945977064.7 2661396272 2090413509 617395704.1 509225219.8 197242.9766 263656.6279 150038.6555 64186.61259 410367281.4 413128771.5 439136217.2 400933067.4
DL-Serine 2410732060 2248497591 1649501148 1689571626 1512923945 1299021827 1159241524 989518499 1265774457 1007989333 1154432323 1022999174 1123458674 898348851.1 916453939.9 933645040.5 924075572.1 801592649 920993879.7 893768123.7 1236760762 1117774438 1766963174 1519234005 1349390787 965510375.3 1609554098 1358767037 1878478455 1548681699 363469.875 533100.5009 947251.3476 292077.9523 1523588365 1496470606 1447182689 1539284546
Adenosine 489692967.4 436472166.9 286044315.5 259049378.5 418658528.9 382845607.6 612453141.6 472650612.7 357740359.7 262598960.3 820706932.8 772598696.9 1447743609 1234321262 928484303.3 930568163.9 721743140.9 628751326.2 799513949.9 724781568.2 2112957583 1746633872 866295973 653457563.6 1017197748 700246040.7 1367525274 1141830648 950348790.4 776363033.4 322565.649 416059.7329 411010.8384 63970.30973 756971407 715190624.2 748539602.6 745698322.9
L-Isoleucine 1007379372 926540779.1 685546407.1 603250932.5 766956238.2 686917929 990326596 984790247.4 1749810831 1279784519 1086603299 912771181.6 1175748272 1041936191 857203777.8 949785485.6 725691538.8 626490481.4 957706043.4 1018698024 1659269797 1380744510 819746267.1 683869783.8 1333252728 888211889.5 2051472720 1656141129 1688261311 1588093010 303630.9167 282929.3409 87911.06946 1851208.29 985319901.6 850098646.9 941365327.4 967466901.6
Hypoxanthine 1892038329 1063642217 1302389113 1015042548 1219360894 1120962198 1232590691 970289919.6 1717086042 1316788221 1808480875 1480720148 1854467478 1825285517 1103613135 1159270432 992320422.5 881058487.9 1370869570 1224186923 1872822233 1752168340 1205335145 1084579156 1549680552 1115563805 1965575855 1592278495 1587666107 1367788113 1144589.476 1489865.243 1550568.17 358384.7404 1267221346 1063405723 1226862995 1209790900
1-Methylhistidine 1748951213 1392806756 511989696.4 295007278.1 796963578.6 687294488.3 409049957.6 229585715.1 1108025376 661038494.6 1314798525 922890925.2 1164888033 675797547.9 952155284.4 809173914.8 839053401.8 419563998.3 533823915.9 468365013.9 974513828.8 854679316.9 1407788657 926293300.1 922461097.6 669953847.1 1725408155 1027496052 1583247724 1209784227 308725.4291 233172.3252 338383.801 494249.0034 736062824.7 789085390.8 924767932.3 670306697
Inosine 1572279585 1084334688 994705830.4 931827710.7 758038535.4 1119230440 1226130011 966172722.1 1646288988 1309633147 1784394546 1586268135 1800347707 1596672191 1259240304 1247369471 858198516.8 864415820.1 1346188934 1208255683 1712700476 1681243923 1209690637 1090641647 1523534591 778761879.3 1772172888 1535949727 1566610913 1469472927 670206.8494 1036409.29 1530317.45 91709.97339 1168226551 1215862069 1143201960 1192455978
N-Undecanoylglycine 1002189300 807538989.1 1065633276 789138226 1129465501 686500930.1 219515419.1 169702506.6 1003091797 709282682.3 559607645.2 641330257.9 671357123.5 694670128.8 597695100.8 296227514.7 275912573.5 251337458.7 676479282.9 447529735.3 157863558.7 151175019.7 130005144.6 134220832.4 1273267781 938937466.1 1626349382 1298121649 204233156.7 148600718.2 15084472.43 15428836.29 15110455.54 4083986.664 472558638.9 541775594.9 548526819.9 462607321.8
Triethylamine 1431293495 1277573762 63727744.18 65521588.06 73392900.81 59110054.01 86141028.4 69800019.39 58137211.06 42309276.19 71423108.01 60604450.5 59084779.48 51114799.32 66268740.17 65238808.84 86214618.67 75204674.22 42306392.83 37789183.28 113360735.5 93639896.86 104771154.3 80815888.31 43023407.82 33082007.98 82274054.45 67677260.6 189082245.8 148701169.6 2399317.44 2491591.808 3100034.105 521820.5033 6968440.033 6606334.904 7277333.108 6735137.62
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide 637085747.6 638780034.4 599375813.1 588471962.8 779621246.8 714004283.9 975276334.7 1046268205 1071208896 909949858.6 792191994.2 769121251.5 800456585.1 823404485.2 882922364.5 886960577.9 901158888.1 830834966.3 1045540150 1112727857 1006211710 961762357 705106400.2 663492512.1 1482560115 1003944886 994769115.2 971027684.9 1216222662 1192522342 382246.6865 25617.53058 28799.00448 45589.39439 721677533.8 708716753.8 638488333.5 749604821.9
2,6-Dimethylpyrazine 249057275.6 180782735.3 438463177.3 511705241.1 196881482.2 141222420.5 305981990.8 389677574.8 422523597.9 277978816.1 235445347.8 243012268.8 324510207.6 205828865.3 205137662.2 172391563.7 206302737.6 94520606.26 264562067.5 141124073.1 321104728.9 314405516.7 397417332.1 328479786.6 536681041.7 434883867.9 1409084363 1067398082 759687491.8 626782869.2 156600.9829 210331.0234 86783.50132 101516.9053 223858188.8 231133639.2 216741748.4 228547634.1
D-PANTOTHENIC ACID 509438409.9 546946837.2 319556195.7 302973638.8 617066535 551431581.6 670649423.7 576385624 980586809.5 786785586.9 725705504.4 665982004 1187353802 1165174326 589301020.8 578032145.9 379523889.9 351982387.8 517417595.2 501391611.3 711585416.7 628672233 581833734.8 465144229.3 911828505.1 687741812.4 1412165077 1318793521 1081460885 923017470 300779.6194 493419.3558 512730.2912 176617.751 648227101.1 597873336.1 657600231.9 628361676.7
Dipropylene glycol dimethyl ether 21395239.29 20714022.44 21365502.12 19731720.87 18843349.11 18387498.55 23450716.12 21676652.55 22143654.22 20444945.36 19869295.8 19507248.26 18636133.94 17031503.08 20533367.54 21949044.58 17777506.51 16480131.48 18857939.18 17545507.17 18545625.34 16151684.74 19579834.54 18640248.12 22361682.24 20390928.65 21699864.83 20802410.13 19887813.49 18030396.79 12205120.12 11176849.85 14695834.09 3509990.219 1299166805 1279331157 1344121657 1275738485
L-(-)-Methionine 697077824.1 611111588.1 256600532.4 250781005.6 295397460.9 247440052.1 519776187.9 417732035.7 973964582.8 694662866.2 531731524.3 441872361.5 964626340.3 800664546.1 476527812.6 422737157.6 318372115.8 278152778.9 408812257 364028708.5 853271275.4 702352875.4 500065572.2 334633754.8 498621906.7 369663468.7 1393453266 1015980386 718475535.6 547583499 105835.8693 180674.9784 92634.52137 272055.3656 550385161 478872459.4 495946497.5 546420767.2
3-Methylsulfolene 695590985.7 608865968.2 255566540.3 249717214.1 294483215.9 246597717.6 518340771 415958445.6 971237960.2 691274988.9 530413443.2 440445537.3 959309546.9 796636128.6 475232974.4 421622216.8 317465240.8 277294537.6 407901806 363074079.1 850007606.5 699616078.8 498634077.4 332822546.6 497630704.1 368730594.4 1389418655 1012631417 716650647.7 545630817.9 85479.31012 159375.9399 71812.2006 250837.2192 548443527.7 477476208.5 494553138 544509791
N-Methylhistamine 236541989.5 168582941.8 415776946 498588406.7 189635674.4 135561686.9 293324681.4 374461265.5 405165397.6 267705009.2 223032250.4 234315516.9 311746067.5 195562925 194042733.8 164876075.9 197806272.9 87414222.49 253910569.9 133190818.2 310958356.6 303426067.8 378919951 316270263.2 515986915.2 422372134.2 1358409371 1029311515 743140645 604893465.8 101683.1391 152952.149 54011.02378 47553.9257 213048577.6 221361935.1 206568679.9 217908691.6
Tris(2-butoxyethyl) phosphate 11620317.58 10010914.13 148621329.9 133113225.2 11160297.65 10217301.67 15463028.48 13571583.12 18237217.8 14739328.7 47585537.04 45644018.61 94724934.03 88759374 35336357.49 31945473.24 9620748.216 8898913.733 9326337.871 9054608.207 241100001.8 208891908.7 1217703193 1124950713 27482573.22 22256224.27 201458922.7 176345826.9 57766543.2 49539448.09 1928891.458 1814278.973 1963798.096 439318.9876 47190123.51 46726333.15 50508304.06 45804249.15
NP-018660 292291406.2 676364265 728202444.6 263527408.9 815385478.6 651592377.1 182033531.2 126422234.5 764765962.3 506151851.4 339485581.7 422618650.9 465819858.7 454872698.8 427285572.3 132537964.6 205965093.2 183067442.3 481572286.5 277720722 120075458.6 121597836.1 117635786.5 106096791.5 918644856 643301393.9 1242703325 916911762.8 141794164.6 133519604.3 23659231.27 21578696.44 25706499.37 6118708.819 320965440.5 401593110.5 398912666.4 311629390.7
DL-Lysine 1315541634 1054667625 367518527.9 377121714.4 159997207 125859935.1 150381036.3 92243781.09 84322645.17 56680111.86 322336646.4 264139517.3 652916819.3 520103692.5 332656436.3 319603622.9 253856135.4 191888197.3 142947749.8 137982532.4 254314331.9 209099840 301451590.9 232104940.7 201636240.5 129719397.7 204201872.4 165750677.2 264997548.5 187323185.5 210222.3714 870168.945 597132.2859 294133.5194 410726033.7 345773849.4 387109382.6 392663871
S-(-)-Willardiine 1494039315 753084215.7 58039021.46 71499063.43 21594951.43 2285016.649 38816203.74 92853.13022 22914443.52 66387.28872 45908153.1 9317498.011 68158207.36 25164009.7 43362877.58 43957064.99 70267426.79 24011724.1 40544519.37 23616833.57 34208313.01 6837569.135 18683740.5 5765181.993 14615027.91 79811.69306 123518.8582 102716.5101 7165331.624 65803.21171 29159.507 20526.18892 16753.76337 13823.88226 34600561.15 29744005.88 32208325.11 32967793.35
1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine 745306946.2 774105940.2 841321111.3 625726772.7 859453890.3 862153978.1 311112817 1016018625 1123631266 1004631751 269276483.4 905383087.8 240229529.2 864754057.9 1034747696 1001917968 239273467.4 905695986.2 344811981.7 1039184051 359642499.2 1049768479 212228913.9 927610161 1075085475 1027547659 1138721814 322354056.1 394365505.8 335315173.1 54534.90023 57491.08287 62771.68662 91792.63544 846374126.3 901157175.5 921645274.2 836922805.1
L-Tyrosine 674385694.8 579131815.2 405859270.3 416479401.7 423706922.4 360527552.5 492044509.4 392542230.1 885764590.8 627528575.2 668247595.8 593777081.1 566879537.4 509386865.8 480842788 510937734.4 408548486.6 353869611.4 489507142.4 437608175.1 1131200476 891594987.5 649563062.1 367254089.4 748802675.7 567793383.4 1115445800 1026406273 988426109.7 760937682.9 321519.8471 147257.3392 205415.2485 100326.8012 563527540.2 500226661 561573657.7 541968943.9
Pipecolic acid 1228201420 108037659 329602531.7 342594670.1 143511683.1 113782992.6 131604423.5 84054874.08 76547228.41 49876746.55 280714378.6 236463998.3 583255867.3 459276298.4 295386256.5 281256241.1 220004455.8 173159092.1 126573384 123013652.2 226195822.9 186609530.8 269165623.2 207881382.5 178195941.2 114933121.5 180279623.6 150570668.4 232519018.5 167010356.9 151847.1061 276258.9487 270826.1398 124065.4459 368770000.5 311725196.9 347664666.1 352878014
DL-Homoserine 1088996985 922751461.7 386958454.3 393775656.4 439469943.6 348241129.7 560018152.5 442830418.5 467801183.2 341497253.2 439907736.7 393648586.9 440132446.4 374656379 468405311.2 450457564.7 265447411.8 218203169.1 462321829.4 421609923.7 477915146.5 380969541.6 473779379.4 367907734.5 434350522.6 322361284.6 553643670.8 462412959.4 629045209 506696525.6 130670.6899 106561.209 175379.7038 138469.2089 459163423.7 445086621.1 457405293.1 455257850.7
L(-)-Pipecolinic acid 391184737.1 334089776.1 204808306.4 207696810.7 231207721.9 183912770.3 339674518.5 252292896 304782857.1 203510836.4 451190503.8 380217606.7 850265407 738042717.9 398621374.5 413902614.3 344263650.9 279543653.7 366834917.6 322108291.9 524875713.7 441343811.1 470258272.5 359488877.2 573943070.7 415036960.2 1080601338 907416499.5 679758668.5 548071080 122156.2157 80387.01603 148096.1724 212368.1368 407226701.1 375441332.9 400389618.4 399428284.8
trans-3-Indoleacrylic acid 441091005.1 524128746.3 549995774.6 571609498.9 525793864.4 478537224.3 655807515.8 662239339.3 928488485 915994352.6 535734045.9 635726519.6 535681980.2 659924443.1 546033587.6 431032431.7 549370087.7 493081474.2 453801887.4 440363549.9 831499881.9 770021892 624743267.1 517700795.5 731107378.3 745026116.1 1075308019 1028374001 862721503.3 777096776.5 101777.1377 146175.6367 106303.6954 63488.68266 669172600.7 635822121.4 639896361.8 667792243
3-Acetyl-2,7-naphthyridine 372727018.2 277441270.9 258608876.2 260330092.1 411879629.2 374090794 478294434 365524791.5 534413788.7 396898506.9 963142343 948380264.9 963153574 840742751.2 886231208.7 896221872.6 526896511.8 478528984.8 781212668 701706767 702837382.9 614312679.1 467537733.1 381037373.9 646861670.1 504191195.2 750771120.4 654526364.4 773709743.8 641543446.5 57578.15442 83431.74947 140087.3834 53727.08535 165264746.3 163040488.3 173165710.6 161537674.3
2'-Deoxycytidine 639948514.4 535691718.7 392823158.8 345450403.9 387727680.1 483550285.4 756983191 579579038.8 939723001.7 781796444.7 832203654.5 882193851.3 831965095.3 628874808.4 469734349.4 376505625.4 585212286.9 614055049.6 667286079.5 601681450.8 703069140.4 631877411 426504049.4 364923193.9 627554807.2 510420685.1 622580561.4 708955778.8 907264094.8 638384960.5 393169.7896 502424.7022 486528.9721 115930.2251 534060864.1 366828043.9 562469135.4 473647682
streptidine 975902979.5 898141150.9 646832127.1 623005471.9 532407509.9 457395319.8 709404569.1 583714325.6 706792949.6 586343512.5 678895679.2 586184113.4 847526166.7 757824030.6 643887497.4 629926188.4 619772427.2 501345736.4 626294688.4 578018747.8 623300444.2 566929947.3 645859540.9 525684014.4 638059712.4 519109698.2 730091068.8 585342432.3 730619786.5 618290116.4 29098.32838 29059.03905 27642.32766 27294.6608 669087770.7 703667261.1 714614680.9 666145905.4
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1Z)-1-octadecen-1-yloxy]propyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate 55332096.54 48052227.55 733171730.2 148546151.6 767297897.8 308292954.9 813841003.7 824114908.7 931046075.3 813663052.6 688693478.2 811609771.8 709611148.6 756714104.7 903771704.3 365324255.8 759174550.3 766350127.1 854349968.3 872525630.7 808793171.6 905143030.8 775685506.4 820585733.9 910962396.5 895391306.6 954422314.3 533306563.2 913938400.6 823545477.2 829271.6361 1009646.339 1024673.604 161626.6497 733219138.8 783663419.4 790155697.8 729479182.9
Trimethylamine N-oxide 208472664.9 181333488 213307580.3 194020498.2 157753665.5 138800991.7 718366728.4 520782462.6 236718321.6 170094670.2 236490336.7 188838362 936837122.8 762921028.8 179124054.1 177552713.9 171399081.6 139226935.8 218244012.4 204036499.8 259551745.8 229201109.3 413568783.1 311242443.5 380412350.1 291072283.2 731615119.1 594267423.1 562513543.7 377340599.6 2147599.729 2210973.544 2141876.004 314396.863 286642776.7 207599866.3 279322002 262664270.8
Tris(hydroxymethyl)aminomethane 107302235.8 66706483.61 12235885.72 12252910.87 5439895.689 32906046.57 13818864.39 12179149.78 18277988.69 14661607.22 7193624.146 7309775.532 8855448.961 9135077.426 42607412.63 43916821.63 4265935.188 3985316.88 22184803.99 6059627.386 928985211.3 766904887.1 12257307.05 10334156.46 29019946.84 28289885.67 28971380.07 57029461.76 64015450.45 53537171.53 3223379.555 4825773.7 5392768.069 1186777.5 74880482.11 69004412.88 98520268.97 65055000.48
Cytidine 730875582.3 632890300.8 395055670.8 373723281.3 513994087.4 484443459 536779132.8 390451180.3 570673097.5 373174540.6 771106766.1 645977852.7 712272505.1 491242666.7 403791441 481795844.9 479795029.7 402309603.4 482180189 530129748.7 920932706.5 781482565.9 481043458.9 424853558.6 547560842.5 402520662.5 716021268.6 701059480.2 679692974.8 606308376.1 382615.8213 476991.2517 432720.8186 175513.37 419938031.2 450740828.7 424743385.1 429176192.4
ISOXYL 81983092.06 71076988.65 143512510.6 138354649.7 96729985.46 88200975.14 267736640.5 234538238.9 11687775.58 9170791.928 187995020.3 169649112.5 216924052.5 184449966.9 135334492.7 133858467.8 306924899.3 287459881.5 236661336.2 216235075.9 393261080 345373541.5 253853087.2 222703350.7 683341535.8 559210237.6 883052682 776524630.1 724683566.5 595718212.2 233895.8196 332785.782 347933.8554 545736.2072 222297271.6 215642702.2 217628212.8 222145584.5
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 564829259 506729961.8 599623551.3 491534499.1 676822456.7 409354938.1 124833338 123118941.4 600115325.2 500344336.2 522532370 494476513 523187116.5 463575581.8 416312013.8 395150660.9 196860616.2 197096667 430895559.1 296934247.2 93505272.24 80473157.68 63787918.88 76066392.22 729094230.6 618459093.9 846367668.8 797713726.1 130976997.1 48623278.58 21965822.07 18378890.91 20829819.72 4400279.778 383695188.1 363568344.3 383915956.5 377259147.4
Caffeine 530075581.9 500686430.1 430792458.9 443497519.7 439781977.8 399171821.2 690366820.6 616392361 722516945.3 601780425.5 744671619.1 741539466.8 707518212.5 697679963.6 728085144.2 747939530.8 819599930.1 720710642.2 691748978.5 647272012.2 604969563.9 552512779 374579891.7 360464516.2 727199646.9 629880133.3 715139032.4 628782106.8 580345462.8 525592528.8 170003.6982 287958.0135 293300.8087 70490.22093 557300062.5 557858918.4 587417803 546852639.5
Deanol 41157471.13 33503604.14 29275427.2 29414962.78 24104650.66 20207343.98 51312510.21 40905351.1 64816212.26 45988427.37 79825650.97 61232584.71 104107592 95057370.42 79865407.87 83700761.73 80985719.77 68562403.27 75276343.02 66097391.19 729907653.2 590719707.6 374996484.5 308689771.5 298453706.5 205079089.4 583864946.6 523169892 346301799.9 277194992.4 763883.0839 4682606.299 5223866.17 4088252.043 138819519.2 143737266.3 162253523.9 130718767.3
Leu-Val 332842004.7 279394229.6 244164457 249183596.8 273213868 216652573.2 270151226.3 203840896.1 254747400.1 175690945.5 466890710.2 380854561.4 346332057.8 300563531.8 295794898.9 300133347.1 293096948.7 237081756.1 248273884 269670848.4 372422796.3 346665642.7 479670821.2 374777336.1 458707266.3 330407940.6 658095544 543596205.9 718948709.6 488286197.3 22389.21373 63109.67685 70600.15046 32383.5504 341203506.2 338963796.9 362156849 333260626.8
Nicotinamide 347409559.7 356935120.3 171569317.9 160933120 261591266.7 216697549.5 457757476.6 198600477.8 744651595.9 537207732.8 393791156.4 355641791.9 544779865.3 461000605.1 281065515.1 258329672.3 345310307.7 337974057.5 347062216.2 289421374.2 339085216.3 302032297.6 211711612.6 177125202.8 333535979.6 263336128.1 389956130.1 324143160.1 295516617.7 250056295.4 1322255.788 1586491.628 1778693.653 2051701.369 274215495.5 236210750.4 260316959 268126376.7
Benzoxazolone 12066978.66 12812263.06 5120326.406 4782098.244 23232755.49 20698986.13 6755404.238 5888441.144 273912090.1 229905296.5 493578532.5 445558853.1 353764958.3 312014452.3 324710900.8 297820309.8 7831032.318 7872862.849 567075154.5 527748885.2 688769983.8 689337515 20091865.41 18276055.29 14765268.39 13350436.39 23030070.33 19905530.22 16425294.62 12183852.15 426220.9646 388342.6479 354579.4053 316214.2725 166687470.3 153769338.4 168049415.9 161914083.8
3-Methylcyclopentene 319044466.1 250814860.3 159375224.9 164943279.5 161250147.8 144370995.5 165528846.7 125658164.5 152563769.4 123968486.6 206011961.4 192727865.9 339064136.9 280138777.4 243857759.6 241991021.7 208701031.7 190149450.8 128384957.2 138710940.2 632885961.3 547716486.6 519054974.7 431826791.2 195133801.6 142752079.2 534479525.5 472460660.8 470357835.3 370426406.4 478073.4842 364262.0593 385895.433 131194.3117 158588547.9 158041079.7 161115090.1 157423568.4
Cyclohexylamine 312816550.2 246459385 155613350.6 162063996.3 158020135 141505858.2 163521971.4 123699661.7 150402479.9 122318378.8 201945420.4 189253114.5 332856465.4 274934915.9 239635983.5 237896413.9 204810338.6 186495397.1 126100322.8 136250967.3 619896807.3 536896108 509003227.5 423648362.4 191682739 140014682.7 524958849.6 463972291.9 461966052.6 363365337 434651.4653 368122.6792 425045.4161 84948.51893 155162621.5 155166058.1 157822733.7 154107151.8
Nudifloramide 11076334.67 11260852.95 3442956.125 3568425.734 21155467.84 18890384.12 5143934.879 4627255.628 253425834.1 212726521.4 454410558.3 410481332.5 325759598.7 287417120.1 301918179.6 275475762.9 6221239.29 6351621.662 523996932.1 487475165.6 634349083.5 634898962.7 17869934.53 16620777.83 12008892.32 11441211.36 17873766.09 16416606.23 12594466.29 10836426.73 133190.3374 128625.3819 142352.4309 146999.9479 154362152.2 141986127.2 155921483.3 149712970.5
5-Methyl-2-octyl-3(2H)-furanone 535219217.3 487843273.1 410832921.2 404152338.4 524333356.7 436124929.1 75723822.51 72457222.83 478595307.1 430695286 391617868.7 387745830.9 413618858 381289345.4 303537809.7 295970512.4 124096111.7 115733673.2 309029297.1 314870194.4 51669305.98 46357779.63 47533579.08 44910633.32 573352394 476468347.9 620092070 565158239.5 61319214.86 59430621.18 16026094.76 13337402.69 13731538.85 3272433.121 298132439 301518381.9 294430625 300535600.4
(3Z)-3-Methyl-3-decenoic acid 344823446 309163471.2 471353795.2 372467881.8 489726974.2 437194276.6 90043701.29 90187904.77 417553075.1 349181275.3 371663355.3 355384155.2 362403730.8 348316998.8 293372315.1 277209874.9 140665738.8 136099528.6 312846442.3 283225670.1 72682505.1 61017576.82 48063824.21 58246834.99 538300789.3 451922866.5 606647150.3 580536154.6 90282358.46 73654579.28 14926537.06 12578958.75 12426783.53 3138479.535 269256706.4 252890139.1 268653566.4 264298653.6
DL-Alanine 580171749.1 23022475.44 280615379.4 282251673.3 259493421.4 217725901.4 352588633.1 46959541.37 346888625.4 246244215.8 220578750.2 186935806.2 301509137.9 262817725.1 367440743.6 365827249.1 177135248.9 150340796.9 337104518 304710329.1 403167456.8 335783779.4 320568818.2 250767938.9 319555914.6 235961183.9 449127566.7 393983650.9 382976235 312390620.2 59373.31781 74725.03187 70712.26896 866501.4804 335193041.3 308289209.9 352951787.8 320308864.1
Cyprodenate 497793389.3 453793844.1 381800711.2 375548911.5 491587676.4 32644247.03 67278745.3 65400178.11 444866601.7 402788272.1 362012830.2 361459805.5 383981051.6 354357811.3 282844374.7 275541827.4 112629752.1 105253019.3 289500498.1 295330273.4 44697091.23 40329287.1 40752333.77 38390263.8 536799263.3 444541306.9 580701271.6 527508315.5 54093893.81 52659090.75 11853841.46 9680611.856 10094854.34 2387389.922 276982187.3 280018346.1 273611410.7 279158438.3
S-Allyl-L-cysteine 107204247.6 98030290.6 50534043.55 50564453.48 50047546.41 65256441.92 102027519.4 73389109.35 145158265.4 97360030.95 548615610.3 455955207.6 521730652.6 446321080.4 333137178.6 353104826.3 381236452.1 298974831 343644367.6 325369823.3 131684050.4 107837973.3 65193577.07 49660897.89 123497438.2 91455875 135445748.3 123841373.2 117927580.5 94429482.06 42185.36143 65964.02625 92299.36532 91612.95247 73014326.99 82810792.88 76797071.44 74849814.69
6-Methylquinoline 35801838.4 29633950.19 19067931.79 20785122.53 13589778.39 9720392.851 56906434.98 44110606.02 60747883.1 43619594.88 50282263.6 44106953.01 40627558.78 37188975.57 38157143.62 35518732.43 43259090.94 33447589.05 31771105.41 29184889.41 49634613.54 41543506.04 43118804.53 34163685.85 104036588.2 64792706.78 60295123.21 53802942.22 63168991.43 50055567.67 268496.4584 269564.239 265571.679 108308.9967 524738388.2 537251211.6 546343043.8 522645297
11-Aminoundecanoic acid 178797569.2 134195944.2 173796054.4 190360843.7 176645894.1 148065884.2 211433934.3 162390108.9 226115216.6 158041805.9 123191343.9 110488717.4 129475526.2 104808425.6 131719065.3 128814052.1 133291171.8 108609248.7 130605889.1 121568420.3 534582381.2 480660762.8 167745807.1 133753645 223805744.7 164364053.4 221200892.9 184006906.2 207483114.2 171805509.4 37102795.56 35947714.62 38909986.3 6846053.262 163289307.6 162726263.5 172974439.9 159591199.5
Cytosine 287401554.1 336982906.1 266441835 222156665.8 283259762.7 246533759.5 410094530.5 344463957 529542735.3 407735265.6 509970549.6 442459035.4 523118371.2 426188654.1 303195764.8 302859491.2 272918344.2 397745991.2 333808884.9 347300079.6 439777947 403721144.2 242898344.1 199431757.7 365055701.1 285660845.2 474100367 389675405.5 470253201.7 393245981.7 411879.564 686466.6319 660808.4825 70968.46462 349042234.6 320262498.5 321373770.5 348093960.9
Timonacic 213274491.5 69528348.89 5132795.886 4246944.297 100585665.2 6775049.251 15631879.36 16545811.96 44996794.5 1740604.256 296419526.9 230305547.2 360570902 231319423.6 135653598.5 155777607.4 21350785.13 16718016.98 60039172.68 49350017.34 442717401.7 264662211.9 76536459.77 37238103.56 342556847.8 175287517.9 426207918.3 273495328.4 341947943.1 215147540.3 31446.63746 34477.05652 40327.20288 489954.6546 284747949.5 276252722.1 280414414.5 284704094.9
Bis(methylbenzylidene)sorbitol 257606406.7 228246374.7 264645796.9 259215557.1 266294832 274169179.1 384044131 342405554.5 361212423 316950565.9 452574038 446298079.4 433532167.5 400699349.8 487723374.5 485752601.2 491102792.1 481020474.7 465480600.9 470300716.3 311139524.6 258862030.7 262077406.4 262927856.2 330567502.9 297441001.9 312174826.9 300835011.3 363530465 342853829.7 146584678.1 100504406.1 108186988.9 22973477.83 342884088 325378401.8 334310272.3 341511217.9
Cyclopamine 191514661.7 158440267.4 592544.3701 334452.1998 318099.8497 222393.4822 499674124.9 392319248.1 255540.303 207284.618 20063629.65 19827102.37 70146246.13 67997808.47 327649.5963 307326.3929 34662031.8 25312916 299533770.9 289428890.8 4188341.65 3043477.226 269458.931 325752.6338 333781.3161 231598.2532 1004723.801 890372.3172 4032795.508 3561766.112 200964.9122 293358.8723 264336.2721 60543.98305 61589283.26 58280095.51 63614367.79 59813289.45
Hypotaurine 492858141.8 438863768.9 174168559.3 175397522.2 220379032.2 184500409 291059352.8 240085194.5 238111469 159397111.9 165189835.7 123201646.2 259871792.6 211273725.3 209275440.6 204727917.5 150519325.5 122571693.7 200933318.7 187615072.9 199892268.6 171802344.7 219599863.8 166941308.8 171631322.2 134374945.7 176383694.8 130361100.4 210607585.7 158696176.6 116611.3085 112191.9154 115643.4095 112653.7147 236162276.7 209164491.3 218843512.2 233356705.4
L-Histidine 413788614.6 187744418 10912176.73 128931227.1 313695830.9 57495247.15 85688485.46 23788835.32 12380643.48 205073044 357960723.1 146839668.1 85472758.01 97600720.1 259111976.2 476528287.1 180647700.4 115806989.7 40154878.29 48360746.27 142369446.6 48722478.1 470459900.9 111529899.9 97350745 65114232.32 326133357.5 122108176.1 256150831.6 100547553.5 152811.6895 257795.0641 183636.6232 191494.4012 74651218.35 26402901.92 47206917.37 74651218.35
N-Acetylhistamine 51456968.97 41862110.4 92432106.08 91388412.42 25893376.74 20703385.86 109930280.7 83833729.95 103200226.8 71252218.87 41178281.05 35929725.25 46361902.08 36411068.74 41044498.62 42101885.64 28143270.89 24897121.31 41414734.25 35509065.56 121168070.8 109741283.8 108267622.7 88505656.18 164632583.1 128449470.4 477736523.8 410515256 265029256.2 209878810.5 42132.85182 42985.34094 125693.1678 109914.1417 65244097.52 62411118.07 66499277.44 63888497.13
Adenine 304050774.7 238734374.8 128656558 98116227.81 93048863.31 86151655.37 236418998.2 189801328.1 334798856.1 223120155.2 202944111.9 174953396.6 237706848.7 210016500.8 226540924.9 218838739.1 211347333.1 173425975 219878021.1 214099788.9 424502773.1 353150826.1 136771528.9 112013190.1 255196628.8 182740459.5 214394841.2 189757682.9 200489145.6 163534308.1 1391040.128 1628511.132 2461745.821 374412.3045 183229792.1 152327472.5 168399906.3 180099220.9
2-(Diethoxymethyl)furan 241776953.3 210042548.3 238448599.8 234913914.9 256736705.5 254359802 332273153.2 297942342.3 330431028.7 288745748.4 387339035.5 383905501.3 383789522.4 338842568.2 425379595.5 412857540 424447650 413324963.7 397463765 400739746.5 283107888 229167045.8 238407631.5 239823069.6 291826662.3 268050486 285935940.9 277978157.2 316776918.1 299503508.2 140454324.5 100794949.7 113205993.6 25211164 305109828.6 286007543.2 296536215.9 303386538.7
Acetohydroxamic acid 408296815.4 352923250.4 144253430.5 171622723.5 253782695.3 209297670 142411947.8 112126214.6 168704772 114643855.8 253288518.4 218881514.2 221596171.5 192398704.2 246495845.9 236550043.4 137479770.9 108396705.3 160089165.2 143774573.5 201076636 184563792.7 251180529.2 207649309.5 213148225.3 161931477 253786574.3 207660169.2 274464084.1 219852732.3 24917.35292 351371.6903 57214.82489 332855.8545 228916341 190258591.3 225404623 217533563.6
PPG n7 2520625.25 1868428.781 1428011.522 2214939.301 4925957.927 6644430.975 3876728.156 2722653.831 3247229.439 3169286.799 1340725.748 1650294.664 2153757.962 2662399.737 2686435.765 3310347.695 2017504.812 1613526.876 647603899.4 613875053.6 6209579.77 5096425.093 2434375.176 1549766.933 2874577.498 1339396.927 1862741.577 1472855.154 3412079.166 3093824.919 431690.9125 962944.4943 842965.4921 862473.0734 1353252.718 1353252.718 1715726.406 2258777.76
PPG n6 19821872.2 15171149.96 3047770.883 3578283.136 16214348.01 14879858.62 23001137.5 10963867.51 4929125.286 4346228.898 12825313.92 12729569.16 10351824.1 10356541.24 9165439.393 8671093.545 7231963.154 7486255.026 366119841.9 343512176.3 12640229.64 10531069.5 5233840.932 5205497.575 5563603.034 5316430.915 6480178.149 6240496.959 7733380.779 6436952.735 1142733.352 1514831.408 1147859.434 315329.7114 6421210.214 8216766.948 7895002.293 6785956.551
pro-cys 24956103.01 30950942.8 23692590.81 23772603.12 30520268.14 24209600.1 54635407.13 41464170.76 37717722.66 30819266.86 153768490.2 137971699.8 153605802.8 128405413.6 183430297.3 164298146.4 391816389.7 237837627.6 216964153.3 205912650.6 36524265.57 30839174.57 32178178.11 24574733.22 40118001.39 32635056.61 42415751.97 37363236.87 31131494.74 26941787.67 64933.26441 79118.92066 45230.39937 64008.67898 79055249.26 52732705.51 102648650 62042971.44
Glycocyamine 310678114.5 270107148.9 90772345.3 98531123.43 209386978.8 171643908.8 88267801.89 77176119 113772083.7 88180231.56 204062347.1 160316119.2 90478990.57 92367450.98 213221879.7 215639344.6 57718425.86 53485859 158067663.5 157239486.6 215169732.6 174549789.4 170179856.9 142715639.7 199799204.9 161346600.4 155934942.8 131922393.1 381144110.8 298673843.4 128896.231 187400.3988 171027.4947 87369.49675 164706852.6 153163994.2 156407281.1 163556223.7
Acetylarginine 202801080.9 180889799 137036966.2 140823974.2 136868457.2 106426092.6 121802770.4 97372865.07 123346292.3 83947658.43 123379468.8 102768578.6 92762208.72 79035719.59 105088061.3 108818830.1 103611904.1 84029020.55 95439791.31 86593287.9 183727430 162545141.9 237672896.1 186545024.8 240566793.8 165323232.7 346773629.5 296593788.8 378951192.7 300693116.3 21587.50865 21588.71132 21321.70646 19652.34655 168572834.9 168841369.5 174405089.1 166721097.1
(3R,6aR,7S,12aS)-5,6,6a,7,8-pentahydroxy-3-methyl-1,2,3,4,5,6,6a,7,12,12a-decahydrotetraphene-1,12-dione 25476344.57 23059794.69 771841.5421 737391.7474 394929957.2 352549193.6 802300.7433 752497.8594 974283.6356 1022706.432 158496202.2 152328585.4 134251063 122108217.6 5866222.488 5560354.246 74555300.4 66428409.84 73209491.57 70746209.17 156934964.6 133621572.4 16061321.15 16101436.73 829257.3552 778007.8949 927987.1163 841483.5941 1260846.616 1063436.055 482785.5565 563761.8911 636634.57 258562.047 33155677.06 31174030.07 34561387.98 32002679.12
Dodec-11-enoic acid 240540921.6 229203584.6 328872081.5 290572611.5 351454311.7 357003046.1 37065307.26 32183424.63 257795146 234373509.7 184432599.9 183175525 164635645 147987808.4 163668801.5 156515572 34164376.07 31334614.69 179113575.3 172688050.3 23988938.56 20795849.38 28733676.52 28003119.96 274739118.4 242963079.3 287430429.3 258397607.1 27685624.33 26641937.83 6093434.633 6232421.42 6780801.273 1684911.645 103809321.9 96432140.7 101858201 102439189.6
L-Kynurenine 11485778.5 9901436.11 10629847.24 8593915.915 10869287.23 10889938.8 10593153.83 5603813.923 29675124.33 19279929.45 28504318.75 20007837.93 39412638.86 33954950.18 8727536.076 7210121.597 84774755 71569507.24 10727177.49 9305151.663 27870864.18 24686741.26 26939354.93 22168138.48 32041031.08 11312460.13 343653874.5 297771406.3 42202443.2 30303306.9 229399.3359 125034.1996 177374.469 157579.8255 31450402.7 34135058.88 33847141.26 31750374.52
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 36001736.97 21347374.31 18023370.59 18502134.09 21620496.17 18871403.31 33171773.47 33481977.86 31008044.18 26294889.53 32912050.53 30755839.42 325840853.4 23117351.46 18996104.57 19387194.66 30473720.19 26093556.83 22337381.31 21376431.53 37427992.79 37467553.89 26936115.44 24150704.47 40463973.58 32237057.55 38601909.89 34803937.17 49141275.76 40382872.14 157047.4055 150916.8174 119272.5977 213619.6876 21737932.46 21139016.39 22136945.92 21405193.99
5-Hydroxyindole-3-acetic acid 10039475.75 8588343.349 9396348.018 7215776.814 9348565.563 14421422.42 9202234.754 4506038.597 26285775 16600876.13 24837510.44 17140829.86 35044361.32 29077504.37 7398021.732 6152549.671 75928290.14 62997829.25 9468258.157 7789063.415 24905886.8 22148619.32 23900496.63 19667760.27 28474975.96 8533094.562 319197854 276250912.9 38480147.24 26013249.36 67389.69706 63425.17511 57984.25748 53537.97622 27702873 30474475.48 30320510.37 27952524.95
lentiginosine 14413993.56 13692530.01 12106362.06 12501513.43 51235387.99 40750365.8 31073110.65 26309791.56 27302545.46 19125458.49 5272492.623 4968863.063 1612305.742 1881704.714 20659537.3 21560031.75 2539278.01 2362149.978 3338309.622 3070443.204 143251953.2 118686618.4 171526187 138861260 317223357.4 240448576.4 247995595.3 208539457.3 165126505.3 140760958.9 418353.7424 512411.7199 532483.2125 66154.82099 41552184.68 42847919.17 40639795.52 42294499.7
L-(+)-Arginine 280239169.6 220751769.9 144217271 125446819.5 153940286.3 105707398.9 98992612.18 61927370.43 136569948.7 90618869.54 112689006.3 83960867.87 133975065.4 108063055.4 98361002.6 88234253.38 118049519.4 107293800 87544817.71 69155583.45 125213508.8 90648852.7 137967678 103623454.1 107957840.7 76350054.79 155888351.1 104601583.7 139020122.2 97204229.87 50583.81627 55791.95403 74846.20307 69057.99321 108981147.7 122372180.9 134140884.5 101900849.5
Pyridoxal 10776770.59 9941770.967 9460987.935 7305781.357 9239571.742 14381371.18 9394368.848 4799664.901 25402398.85 16183770.59 25114808.01 17505043.7 33457882.71 27879566.16 8050271.433 6721645.613 71507883.01 59427589.09 9630930.051 7978637.081 28619783.88 24255213.63 23994957.66 19929642.62 31087486.47 10946318.22 297008428.3 255397230.1 38779770.17 26055692.24 73047.69749 68620.65976 65160.84852 57769.30461 26781290.91 29832923.46 29574705.84 27086336.64
g-Guanidinobutyrate 7529075.135 7780278.958 49700380.92 45939316.44 39814073.04 37209519.19 8347455.433 11638965.56 19740344.18 23133937.14 19144418.59 18871700.71 48317805 48123715.38 20309825.3 19069410.68 9654648.423 12381490.04 13442610.66 12769181.54 62202042.6 66341314.08 112964323.7 97096522.12 65198044.45 65139927.24 104746683.7 91310605.32 301342139.4 273135351.1 84460.63387 84309.00726 108053.046 121314.7166 55430494.28 55386785.77 54572917.97 55727612.72
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 173599620 142909596.9 58919959.42 60558142.77 93960257.11 75081876.25 104171173.5 82686574.07 125440803.1 88294402.22 256489590 219260138.6 311947979.8 259707143.7 210614046 211747460.3 157796232.3 126447006.5 158802088.9 157313309.5 216924220.7 179496416.9 126364064.6 97830504.9 161451292.8 123454566.5 195339952.4 171830601.9 239074657.8 183431906.5 42651.05059 35875.35516 32873.28381 27761.20116 171969857 161020644.6 157193407.1 171529042.3
1774244 52625785.28 33551817.02 20032981.18 15515362.13 41908461.54 34798268.95 76244534.14 57579608.08 112723171 83234046.49 101105338.6 87403323.77 122161079.4 101025276.6 53027929.49 51565471.58 116908785.1 100192498.6 54164586.61 52219909.78 124773598.2 107199166.1 53006636.89 69385639.65 113997651.6 126939137.9 274406327.5 228218785.5 126948704 118736380.7 60054.57536 54461.52279 51149.37705 49797.6236 83102226.14 88745691.17 87629747.89 83148731.41
N3,N4-Dimethyl-L-arginine 246429828.4 236621921.1 97156955.47 94653813.18 222298562.1 155168186.7 100592998.1 70201363.18 157727586.8 108231114.6 229747061.5 198114084.5 269702433.1 198425056.8 196101555.4 194406744.9 113997544 110685074.6 115947778.3 104876465.8 202849354.8 171443483.7 245930887 168117214.2 173845377 121196589.5 183387642.6 134082772.7 211287661.7 190380575.4 32668.43889 32772.1041 41585.10344 29809.27721 184858155.4 171448961 193187439.1 177633305.7
D-a-Tocopherol 296311632.1 214430097.8 235314988.8 180307616.6 229522623.1 148988409.2 41207649.82 30640105.35 144845168.8 104584280.7 116196094.2 95844964.31 150326894.7 125617634.3 141424134.3 101858684.4 67299811.36 50428613.01 122511510.5 102042128.6 25233038.44 22641072.19 24017766.85 19145876.24 207036623.6 142250689.2 204992296.4 152387299 21523052.04 18165682.41 3712923.046 5486553.236 6436155.356 1920235.684 113110565.6 121754680.8 143330169.9 111463555.6
2,2,6,6-Tetramethyl-4-piperidinol 51930443.51 47369910.85 39026145.66 37781377.79 40950297.8 33160901.5 48816936.98 37426852.64 49770446.49 35343429.51 31444825.36 28296227.94 46596366.74 41254015.62 31787183.88 30473980.77 33261050.78 30796546.38 150863876.8 143659752.8 243189045.7 204492235.2 40320280.84 32158547.03 47820522.85 34077455.43 51135026.57 44644394.97 46902885.81 43138698.49 6512080.349 6363396.129 7107186.23 1325635.259 39454954.91 39661348.98 41572241.6 38751732.14
ET8750000 206198007 186719075.1 153804828.5 163248704.6 121507571 103037107 250059876.4 199948855.4 236858381.3 171308962 78994438.79 68529301.82 129112179.3 115268740.8 161116419 164840021.7 87777481.79 77221783.3 170101757.7 156022717 148142870.1 123416199.2 136563854.4 103325297.2 149241808.3 110830888.5 206122566.9 177692863.5 126425335.2 98076181.09 102045.0772 18725.94462 190901.4018 194145.601 140338519.9 137645415.1 143734406 138287464.2
Diethanolamine 223783802.5 177518847.5 17855941.63 21767199.55 29681227 27782853.14 57903383.31 50432884.73 87304873.04 94033632.95 40926603.83 38881777.75 95098469.7 87333556.85 7611266.851 6908392.219 30305906.63 28577702.88 13979138.59 15238138.53 172998670.5 149600776.4 46548288.2 52637329.99 17179391.56 16323697.92 42543636.86 41364042.54 45747863.25 43528798.22 1866812.276 3026501.789 2983735.782 2084593.074 33914569.23 32759690.47 33219940.27 33877776.64
Guanosine 165257075.3 107946153.2 89235163.08 100366111.7 156056641 123319853.4 118177091.4 95566415.9 101140536 108332506.4 152967143 140749299.4 247190245.3 239801017.8 115342905.4 153903000.7 119059568.9 105841984.8 150878717.1 140569568.2 190006199.8 151295352.3 148068021.6 116038755.2 159752638.5 132580633.2 222428995.4 195191495.3 223922450.1 175588032.9 146195.9362 5928964.953 165728.0507 4835970.42 141595599.6 128147442.4 132118203.8 140039434.2
4-Pyridineacetic acid 21408874.8 19296254.48 21950473.38 24753828.05 7684337.108 32343669.57 35233727.41 29347604.76 53697850.78 37151889.62 38708951.15 39374656.51 182231468.7 168085151.4 47896331.9 46985329.91 229047561.3 198489994.8 54412614.05 50588876.02 22476965.29 20798810.33 34409706.33 28537047.3 40313607.29 18926396.52 32256758.01 28975426.85 24586038.84 25389893.06 76646.302 148952.3198 182654.7807 79861.27098 63294879.68 64557592.59 68576209.22 61761173.76
Triethanolamine 18424016.16 16605580.96 15465772.34 15260768.61 33671120.3 28891519.17 53511336.68 47151133.18 54642668.3 41002626.88 19432794.19 16733325.2 25633316.83 23480041.9 12872682.19 12766567.79 15946129.31 18909484.3 23625228.3 23467201.73 214157335.4 183205572.6 68024934.88 48283870.96 16753936.34 13969100.73 26191202.09 22386090.49 21254827.23 14160792.55 143387.5658 143180.7288 151888.9022 32357.49882 32029564.38 31644602.8 33589101.2 31328084.18
7-(tert-butyl)-4-imino-1,2,3,4,5,6-hexahydropyrido[3,4-d]pyridazine-1,5-dione 701974.1967 755057.3571 946571.7372 1169515.501 834417.8898 826795.5492 1697413.824 1806063.402 1549078.583 1449604.922 764602.0486 780053.7302 1805972.395 1671691.499 1067968.97 969938.9084 1280863.864 1228860.53 864253.3748 827167.8681 17081873.81 15796859.4 17627848.08 15861404.33 5476117.435 4665520.314 231068358.3 199883790.3 7497520.28 7327546.295 42854.78695 50888.43302 60160.99986 69945.27283 13236782.7 8766922.364 10949513.87 13372433.09
(2E,4Z,12E)-1-(1-Piperidinyl)-2,4,12-octadecatrien-1-one 751404.4302 560594.0795 476698.1221 485321.4644 2063376.739 1720703.172 344840.2161 313353.8209 967430.184 697120.8043 596244.4572 600792.7614 3388802.824 3018129.457 41192067.5 29321179.98 610034.5028 546405.273 598583.0195 481590.3708 227462814.2 187219811.8 3692802.059 3017998.536 3590380.179 3206729.05 7740979.701 6801988.456 17764877.82 14047983.09 58866.23527 57807.66942 61176.47425 56631.01552 17853192.94 19658213.19 18142742.6 18394241.46
1-Methylimidazoleacetic acid 56573422.44 57858641.79 14909279.17 14880110.38 83166737.81 73958790.9 12871863.99 12004629.23 33743463.29 33114322.07 42642176.18 43002102.46 204709141.2 164712623.7 33403741.81 32943506.38 13818352.02 14638854.89 14775910.75 14414486.25 65833651.58 64002425.55 118534216.2 109722163 128189995 135902922.1 124807941.2 107483362.5 213051940.4 190282007.6 1508544.713 169618.7906 134007.9019 125091.7793 67676821.97 67145432.18 70401465.52 66514727.86
Hippuric acid 80554990.69 76395955.73 20361743.18 20270632.18 41355278.01 33010508.81 217348138.8 177280223 16120084.28 12015111.9 74565376.42 66458957.45 157040447.7 131609367.2 25882162.53 26049214 11558468.36 9704593.737 28481704.13 26975118.03 18422867.92 14990835.96 9361022.745 7886841.957 10685716.97 8119495.828 43496759.76 34853551.95 22883624.82 18597927.59 64704.94661 59546.18082 73574.6764 56564.71035 40393142.54 35658072.1 39155702.18 39449529.48
Prolylleucine 40684655.09 35199308.32 31820255.03 33472361.84 45329135.13 29443836.98 34922371.07 35315839.4 46879442.56 56702740.73 55919504.57 57016204.85 76793070.09 66122660.14 34724214.85 41718103.34 37409283.42 36922317.92 30686249.02 27080581.64 83009447.68 69690661.05 55039961.67 51292175.42 59312187.25 42921343.52 200436194.8 165116149 145846148.8 130904780.4 35544.2688 36766.64165 49059.61194 38080.69665 51760923.49 45421602.56 54897721.54 48602683.75
cis-4-Hydroxy-D-proline 199302766.2 170541253.5 72009495.78 84459294.06 143863200.9 128425058.7 75237551.04 87142722.9 79118243.92 54558440.9 23366575.84 77132604.58 78396059.06 24094108.8 105613482.2 112732957.3 24036698.58 21097665.17 86270078.69 74370344.37 125047519 151466087.4 183279135.9 148251636 124005770.2 108167976.3 184406078.1 150276618.2 196285938.7 179973684.8 250310.6622 44466.71178 32968.33266 265510.9765 98734937.67 98991055.78 103946066.9 97075159.15
Guvacine 1166502.538 1139877.737 693004.8638 662688.281 1459021.058 883042.6627 1265403.936 1122246.203 1491757.469 1249044.457 953751.3524 1092266.669 2288582.363 962303.0319 2425304.597 1766007.383 945820.6226 982477.9055 862530.2899 836727.2544 195553438.8 171834887.7 1548770.165 1466978.132 1993730.268 775938.8604 2078154.144 2108379.896 1314181.11 1887367.952 157548.5179 112821.7948 113122.7083 113120.8326 13164024.08 12909389.13 13590207.96 12932941.13
(R)-3-hydroxybutyrylcarnitine 116654794.5 105166814.6 2848541.628 19751231.43 21531329.92 16197575.23 38459640.39 29382406.99 101217320 42139204.69 39613007.73 37529233.5 195596823.7 172438408.4 51575795.07 60941594.79 12207856.7 36489721.78 39449191.52 33748742.37 84111624.32 62913373.85 37358884.65 28802791.28 37069989.28 25415357.14 52482752.86 48101847.86 66525588.12 52749640.83 247172.4352 210141.8776 205510.5804 35262.7053 67226069.61 53389806.72 98529742.4 52375306.7
Phenylacetylglycine 30158557.6 25907162.15 30625738.64 28757421.03 55124627.99 48160105.03 168180016.6 140115834.3 48360107.02 33438452.5 18852761.7 15926410.95 62997858.13 57636580.84 87000273.9 83267387.1 60870032.02 47904875.71 30829281.17 28944548.19 53842363.2 44838399.39 56552942.23 46062232.99 186901900 131634724.2 155660549.9 130568461 77547408.69 64600366.88 56671.86797 78410.00531 72424.35624 65284.46986 51095599.57 45558451.16 47827193.4 50761128.49
LU3453000 127458216.6 107011700.5 95969604.8 100779827.7 93098118.02 81628427.65 147353924.7 111460110.1 154415348 106196898.7 122674807.6 108619985.3 182538918.3 164650076.4 117377497.4 130188726.5 143617680.4 118059689.3 112677025.1 167489742.4 27175461.58 92173781.58 82117405.94 66000362.03 138144361.1 74932900.1 89432639.98 77893287.98 81373977.97 67857509.06 45530.04742 74203.37576 66159.88048 33623.39174 91722197.96 90145848.42 94566314.02 90225430.37
2-(3-phenylpropyl)oxolane 175344267.3 157845587.1 113365198.4 99242227.64 164694752.9 138316116.5 27235618.81 25268568.24 146497171.5 122905564.7 121743067.8 112839322.7 126117578.4 117679954.2 98765091.53 91361154.55 44113780.59 46107867.74 95337116.54 94800197.82 17405799.29 15330106.24 13042311.73 13097684.06 151002922.5 115129615.6 185188715.2 173797643.9 19461739.84 17171862.85 2596711.839 2189321.083 2018517.234 812876.603 90292464.73 83540690.99 88790365.13 88702362.95
Bis(2-ethylhexyl) phthalate 54612942.12 46126901.95 37136217.54 33962957.53 16614968.57 13604845.33 12607427.5 11097549.88 12476852.47 10542904.46 39688237.79 33901056.82 152988814.9 173760124.2 17146777.8 16044842.1 63455348.86 54458597.16 9345597.131 8227399.266 57274312.65 50441223.61 46335287.87 39294655.74 7983006.116 6521796.999 32805908.19 28170719.71 16583451.57 15394001.11 2426016.663 1823204.519 1822284.939 308749.9373 9871613.003 10105957.73 9894444.675 9936805.858
Asparagine 181549382.8 161714875.2 97421281.71 101122936.2 84717523.28 66031227.74 77742660.58 60838829.99 77138431.07 55123147.1 47398651.95 44530586.74 57919111.47 49840860.59 68849712.15 68845504.63 39838672.75 34080832.78 61480585.87 52371119.57 65787423.75 56986479.18 78417288.76 62766188.44 63999246.58 50299412.05 76370170.36 61514670.56 48293173 41137722.14 77470.90481 97650.02044 121455.8833 66257.33166 77953700.85 81376199.97 77237971.89 79356013.42
Dihydrothymine 75048416.58 66468871.28 69750435.25 72314416.57 38163509.41 29538852.39 54173159.28 40503877.94 73464236.54 49103354.4 82746994.71 67805581.71 78263424.92 66336559.84 166481793.2 174588252.5 123774011.1 97513759.03 58282872.83 54461235.37 61383913.15 52958348.23 63512912.23 46823461.32 87817614.86 65357749.38 80248977.42 67293349.32 107054335.6 83887999.28 100294.4058 95090.59161 115651.6584 75966.07264 106555637.9 87373105.05 99285711.34 102745763.2
(E,E)-2,4-Dodecadienal 104851426.4 104798726 137725433.5 110625591.7 155297754.2 140358528.2 25233088.58 23067717.72 94064671.27 83716861.91 81235726.19 110606777.9 111156289.7 76933045.99 95276338.4 77133999.09 42941177.45 39858192.73 85616652.28 55402872.3 18891145.92 13605673.68 15580931.13 16256383.27 141780780.1 88271766.81 173752326.3 141477445.8 19295641.81 17729497.51 5089965.917 3446330.121 3742772.265 915438.1168 58555480.58 52849107.55 54657354.9 58070500.88
PPG n5 8529182.857 7248484.226 2133011.989 2342472.571 18397553.25 17788156.8 3812546.795 2965386.225 4757082.071 4305675.977 4903821.215 5890863.607 5280545.311 4902268.255 2872300.448 2969231.365 3393952.397 3470508.103 163777529.4 173051668.8 8016808.421 6933737.136 3984770.68 3616174.846 3274203.182 3245338.045 4172441.821 3793173.617 3614557.783 3565870.599 1229003.917 1394528.124 1695673.185 322902.1629 4340392.854 4272508.054 4262214.458 4346144.668
LNK 167600227.3 142000536.6 65318420.9 62470815.61 53174144.68 45383005.98 33863732.35 28943698.37 20603762.12 14419859.85 68834806.77 58852643.53 102170494.4 91315193.42 55561045.81 18438349.65 45075776.11 29215049.03 37768886.6 31625749.22 59460774.22 53162599.97 100725946.3 78319804.37 59895488.97 47256912.88 73139212.33 59882146.88 121262034.9 96994238.06 74527.69769 46624.5529 54478.98815 49573.12523 90751285.82 81693424.6 84978262.17 89583778.18
(3beta,14beta,25R)-Cholesta-5,8-diene-3,26-diol 15517082.26 12914829.3 18562180.98 15976248.94 16199383.93 11652755.57 20817939 15693609.02 14872968.33 11693169.57 16228646.64 15098493.17 16407877.4 15647671 25556695.28 20852729.7 19222560.39 16027653.01 15488083.25 14985878.81 14829540.64 175686127.9 18760175.55 16215832.93 17293222.67 13594330.71 14853396.24 12741808.43 17346188.36 14314153.3 2744906.494 6280977.831 5654633.657 1444745.093 11431135.33 11744369.16 13139721.33 11054651.82
PPG n10 2626678.534 2559910.515 599512.1265 891125.8135 515039.2366 800889.0058 1312513.103 2128750.469 1407616.009 961009.1312 921099.0884 1019968.465 2628176.7 2433395.514 1057565.513 1494678.469 4772723.93 4660383.115 197370439.9 198427742.5 2131266.825 1311782.683 3491262.444 3075936.23 433866.6325 552994.816 1754931.098 1306012.779 7917744.77 6244295.252 169594.8791 210276.6133 271327.1493 178663.5845 1253870.853 1464392.064 1675258.615 1049556.206
L-Glutamic acid 160753083.1 115575400.8 15325525.09 26372466.9 52824922.22 25614536.01 4910330.834 5300949.426 6687613.573 1556288.77 6645692.993 5681714.022 24508279.96 17771649.75 9535557.696 15740353.86 5686734.402 8305701.282 8105085.072 6410562.331 28992344.36 20766522.13 54055631.88 44856879.07 18392978.96 17539512.12 16570925 19446059.29 64728577.23 34701555.46 66658.96952 237208.8211 56126.30526 99278.07007 41631893.7 25672746.5 35482691.55 38061697.33
2908 85427431.74 64632486.57 54415515.16 46837448.51 55503303.23 46577968.49 72829796.45 58030261.57 109730819.2 95969464.1 86485353.81 75370279.54 83957813.48 81109552.45 63044352.83 65656477.09 56974369.75 46704934.84 63335330.38 65272320.32 132542974.4 107473912.8 67771974.22 51917451.51 89054293.89 63515515.21 152507810 122022754.6 121226411.6 100272985.2 30915.8939 31123.25231 821283.4242 31216.72206 76343005.41 65151570.22 69818134.39 75071015.92
L-(-)-methionine 24643398.42 22123855.58 43727177.8 44956792.47 45158967.65 40173940.32 59160962.92 51953101.9 52539302.98 39721598.42 51240514.99 48272172.6 40230386.73 39258652.89 36703531.11 37223024.58 44624130.8 36160479.08 77897867.84 74665530.78 116713686 99339899.16 66873676.45 57296729.26 111997610.3 84913865.87 152028030.1 124088982.7 123041926.9 99775954.31 85134.45084 95821.74648 93368.10934 94411.95405 42764618.85 45215454.09 46417464.72 42098435.75
3-Methylcrotonylglycine 4334832.169 3677327.584 1739641.191 1662801.434 4546305.518 4391979.182 2584168.446 1813615.562 59434622.12 43514304.9 43548989.54 39496397.65 30441437.99 27519489.14 15993556.36 15217363.67 1954199.223 1657539.794 16942827.51 14533603.16 150815466.6 131040403.8 9448596.615 8629276.463 8810758.983 6263678.055 11395338.41 9257520.898 14990562.53 12410274.31 118580.5972 150906.635 79938.44926 124582.6326 27651709.85 25147156.59 27463250.83 26878751.63
N6-Me-Adenosine 5945954.807 17023415.44 48903243.8 38189208.15 35815322.66 32250498.91 70113820.64 65731694.82 93338981.83 58471504.69 43488665.18 58183250.63 46229317.68 47152687.16 20669499.61 30213834.21 33931093.43 33969632.34 29136423.02 40908301.11 57601525.62 61061980.82 55285801.28 39469399.97 76112903.31 55487539.99 121445574.3 151125828.3 124333864 104095552.7 32917.28087 33917.49821 34495.84717 34184.78582 46930196.57 45178583.46 55351788.61 43281142.7
Allantoin 45461146.57 45360929.69 74139698.03 77347781.43 55884154.03 52508294.43 116240279.2 97418174.71 91712227.47 71431414.84 100533401.2 88606196.03 73894399.13 59994489.76 48801863.05 50569305.94 80607567.78 59882550.65 56092356.09 66014417.93 124117200.1 108727481.9 81736972.44 68715107.68 115173829.8 96009009.36 148202729.9 136950023.2 128106021.7 120951383.4 171302.1845 228514.8981 206410.3819 144794.4973 79331613.05 70306734.02 66045778.73 80600086.61
L-Cystine 156512548.4 147712142.1 25325618.22 35071664.87 65186329.18 37520953.35 17406848.74 11508426.17 30578759.53 20722395.79 44312538.77 33588117.84 27803090.81 33864690.7 34546086.69 29709861.39 13352027.83 11725609.42 16496513.97 13739715.81 27414686.15 22964033 62734099.24 40044005 31450981.96 22091198.88 50048178.31 42503622.17 69540983.13 40127660.12 65026.4282 109602.3942 58354.10256 69874.85593 34714961.75 31445750.81 38891290.04 32351639.96
1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine 87443803.98 111011424.9 92108330.01 128555397 122088833.6 120931589.3 104020229.3 104519055 152958643.4 80563189.47 92665411.94 86271968.21 86612967.51 98992158.67 49407356.39 83274922.35 75473110.94 111989113.2 91425673.41 84153598.6 58165487.69 65388613.97 105039208.9 105103475.4 80503054.67 92788952.09 78298473.2 73645169.34 77242744.79 71595413.71 454432.7818 435939.5734 416631.9405 124271.4928 114999213 117216493.2 109775018.1 117614802
Tetrahydro-5-oxo-2-furanacetic acid 106412502.6 87503262.32 13934922.36 15807384.36 79786896.24 62913561.89 76164653.11 58556241.91 21195280.19 51688407.03 24298292.64 14032353.85 121553677 109569508.6 111109224.9 104529914.1 72069442.97 57601469.44 87714245.5 83505312.82 109728913.5 17272720.18 94705597.5 11038181.65 103082552.5 14124711.68 12414828 97032586.35 144210709.3 10704388.91 26067.45613 25434.30705 32421.10502 32166.47385 76544101.88 72266489.26 76725413.44 75081956.74
PEG n7 79089432.98 50428350.52 14330808.69 13644376.85 17631223.67 16637039.74 42862947.65 40867272.62 25435565.64 23649708.3 30165882.2 30365871.82 34826647.31 30754204.8 23984567.37 23528329.56 20224455.65 19931445.18 40595347.42 39705406.84 76536072.57 75641263.45 33630252.3 31074405.71 36892836.19 35325627.89 65985288.85 65960097.97 131289868.2 115322880.3 1597735.214 1421512.82 1414055.738 289526.4126 32462547.22 32458032.18 34030270.93 32031744.79
N8-Acetylspermidine 103509781.7 81116566.31 52585341.71 54116025.73 70980223.91 59109778.62 82295646.77 65700528.51 82808895.39 56376224.86 135279645.9 114143572.9 100000149.2 85473426.93 88402893.65 87162812.63 104872145.9 87297519.09 98791931.47 95296919.92 124734656.3 117658471 96736626.88 62602008.77 85178376.35 67859134.88 140553470.1 106932204.5 120537358 93781865.55 27074.38667 136108.0318 42337.49057 82053.98425 96112120.46 93004519.46 103934920.8 92371060.85
5-Butyloxazole 1960389.669 1780552.327 423956.5447 309808.1195 2279368.948 1813485.208 1319045.153 958942.2153 77937289.33 52380314.76 48929182.88 40015373.02 33497144.11 26390619 8340658.958 8319403.354 562074.1746 567185.9326 13905484.43 13194248 132848373.3 111029337.4 1364896.342 967248.9704 1265828.661 773643.2686 4282903.944 3923917.503 2401103.124 2093763.037 49926.44908 61413.88283 68531.00892 48134.20117 16928328.34 15959439.38 17020867.36 16589891.7
5-Methylcytidine 45163987.81 47443803.63 28947797.62 31914407.32 47294464.55 39715821.4 58175201.37 44330365.55 91578917.05 63661292.6 88674314.2 85619653.33 91551260.46 71601403.27 64680048.42 66057260.13 69220547.32 69676253.48 66192372.69 59044793.21 109073405.3 81636297.79 50112121.37 39876802.46 82905547.96 60666830.08 124469696.3 106967947 142388450 112835944.4 107462.026 236922.6342 230782.2316 108486.808 55085227.18 56107257.53 55028022.76 55433630.83
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 24154287.34 20549348.72 17521823.9 17317590.73 14332177.05 10627429.04 25708926.93 18475543.16 54688639.16 36033104.8 56517966.27 50655913.31 52146375 43920403.7 39224619.6 42039563.05 39027394.71 32911200.19 52497474.69 42158639.92 50729838.29 41245244.62 28725828.68 21737874.69 34831145.59 24602751.81 138253869 111330880.2 32066584.13 24799162.33 50495.67575 49892.91646 50515.72731 51240.55667 27441479.25 24736798.36 24356598.87 27645935.67
S-Adenosylhomocysteine 137650038.2 122788333.9 22402633.13 28167451.86 55112865.46 44725103.06 24193810.72 18593849.21 32998811.15 21115390.29 41768485.81 38622211.96 40570009.43 41407414.2 35582944.58 39646335.89 10302517.06 8296101.019 18991634.73 17161907.68 35056699.34 32597055.38 48649021.64 36006870.4 39663502.76 28870930.76 43153698.62 36827208.52 64412564.51 52213337.09 46648.43755 44907.60964 42088.05016 40589.26258 43845539.2 40660782.39 41893015.93 43374940.49
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 18562515.71 15522760.88 7757913.63 7513695.082 12645538.77 9515462.457 19621195.33 16123804.78 22189505.85 16102525.9 104606804.1 88645926.79 123369689.2 100359656.7 79078594.02 77695790.19 83146688.37 68706940.28 82625041.04 77203651.46 22374679.87 17589366.41 12796050.77 9822275.145 25409442.22 17575453.17 31411085.76 25155499.59 31504534.36 26263599.13 46711.66479 50034.59639 52847.48238 54003.78254 30308281.04 28068098.82 31334564.15 29225646.55
2,6-Diamino-4-hexenoic acid 360478.9958 440888.3706 288750.4609 224294.2071 410423.5189 384665.7922 490715.3691 482566.9559 695102.1462 532853.5055 361239.4458 341420.293 256447.213 209399.3659 1021546.941 924266.4945 268173.4671 354045.4342 193086.0842 396354.1365 119878511.3 104681750.8 707265.4406 559907.8769 1032728.49 276712.9366 1207650.753 1013591.192 229887.6848 172175.1078 37202.96921 38243.51881 40991.33462 45970.6804 8034567.406 8002941.134 8503989.136 7851182.652
PEG n6 59404625.01 56126560.71 15089553.5 16568005.46 17046187.62 18210607.43 26395151.97 28866653.49 21089695.47 21103989.57 22347265.83 21462068.15 28369165.75 27214811.81 20918798.45 22801262.55 17913216.12 20352971.27 20663571.52 22059017.92 62644575.07 67636037.49 33253583.8 33318602.47 25106031.69 24814713.13 53923862.93 58020952.82 110033185.2 109845682.7 5886000.466 4927215.893 5032654.88 1027533.326 28829923.47 27001105.85 29155976.26 28068430.9
(3beta,4alpha,5alpha)-3-Hydroxy-4,14-dimethylcholest-8-en-7-one 83394010.65 67170992.48 71103388.63 67064484.28 72366066.74 60847526.6 115400637.7 101355771 111746650.5 86619405.89 97640733.28 86026759.8 68094701.99 64003641.21 79556887.86 76518995.7 71046658.09 62136854.36 101429552.1 96842034.62 86705371.73 78219429.32 59206567.83 50612404.83 105993577.5 82872141.91 87237090.98 82129308.05 65484956.91 58755474.3 297387.3443 326081.2015 347648.4082 132760.2052 111220252.6 112075492.2 119548584.4 108695643
Istamycin C1 52283354.7 43750112.45 9945989.327 9873389.357 15716398.21 15145841.25 52701613.78 49055145.03 30878776.86 23961826.91 33871383.69 31467062.86 33789023.12 31541160.48 22407340.97 21218652.05 17255847.67 17280432.77 61075569.9 55749731.09 61747319.86 59981475.98 33264430.52 29137975.19 45971453.4 38068479.82 67991421.74 60791627.25 118606288.8 106584276.2 334304.1568 315222.1634 390697.3903 52537.18055 30750371.78 31169403.6 32745249.79 30235999
1872050 71326252.74 63447902.85 104795049.2 102411333.3 122168244 87597080.67 42151014.54 24735885.9 67438505.34 53530347.39 37064299.55 45565142.47 40080862.17 31000980.01 37273361.41 42151342.44 27347406.09 26535003.22 51250222.21 56364797.74 36955140.08 19662902.08 45521941.78 46095716.99 97889387.36 87064292.64 73986865.07 70864689.52 46192908.54 40735608.6 19226721.03 25577188.39 26371062.87 8124782.242 52946451.27 48591008.21 45210352.06 54831949.54
PEG n5 62784455.89 62544604.16 18190151.77 27354331.46 19554565.47 24561311.33 21886829.76 26227107.97 24603227.61 25621512.77 27921717.96 32923164.12 28662005.55 31255607.57 24462477.55 27652342.47 22334701.16 25627710.64 16625421.51 20054159.99 77640517.03 81536925.53 35029726.47 38328359.51 21235707.19 24854152.31 57705200.32 64516338.89 98043852.77 100867133.6 38839485.18 33906924.34 33566383.64 5471511.401 33249487.9 32538897.45 34507914.89 32665883.23
phosphonoacetaldehyde 108064732.4 96212227.61 99674287.38 99473128.63 81371164.89 78213641.28 90290449.21 65868661.5 72552819.19 58855058.1 51287205.49 48091994.58 60488892.97 50848506.69 64867739.42 67194371.14 66027847.13 61675945.26 58705754.42 61737868.23 61016730.48 62086837.12 82053897.88 65775887.72 83964478.76 70911185.83 69147130.33 66341786.72 70060725.94 62167883.35 28761.19719 27212.28923 42998.86815 25987.1263 80934197.29 84793987.05 97854820.24 76538215.81
3-(3,4-dihydroxyphenyl)propanoic acid 59349236.34 52087022.84 33410142.57 34884315.46 37680495.96 31342537.77 43856276.08 34900241.42 84388089.69 57694233.11 57073919.41 51771856.15 49094770.98 45924932.99 41493470.78 43718229.83 35678152.3 31527954.73 43472982.18 37412839.44 101994657.2 80591412.08 58332998.11 47332250.73 67080210.58 51299174.03 104614197.9 98530686.76 100277563.5 75092042.52 62731.59305 58271.16213 58138.46255 51534.1427 50965751.96 44506999.14 45217478.81 50512838.16
Adenosine 5'-monophosphate 134842127.1 135542148.9 19281449.26 19446712.39 7314088.937 6039646.389 1146540.665 823298.7614 1425413.157 1213976.86 4741758.475 4044456.984 2389508.527 2082368.638 2773221.996 2791686.108 3369535.147 2760488.709 1321833.561 1409234.377 3300986.056 2900013.4 5991699.242 5015735.84 2438049.7 1995185.84 2081441.469 1726420.414 4293159.579 2728751.799 117663.5783 71085.39499 53088.96102 42495.59589 11464943.85 9833453.185 10267947.71 10886559.34
L-(+)-Citrulline 103580518.9 87918280.79 65582711.15 68057061.91 66689695.58 64795912.18 38647941.77 40139210.57 47644272.65 36152631.26 39561987.67 37216689.31 26164333.67 23051286.88 34477642.89 34119329.1 26321217.63 22932078.08 38806381.43 34700756.05 43080838.5 31317874.77 77180538.35 67409464.38 57666171.24 45121699.76 60040811.67 56229273.68 54783959.85 48950773.58 82353.31512 227386.7789 347398.8488 121361.3714 52426090.03 50995100.16 54424368.01 51293588.29
4-Methyleneglutamine 102155633.1 85914360.01 60122769.68 62722897.6 58705935.81 56538134.45 29086310.71 32697782.84 38499004.14 28321550.59 32028555.03 30317030.76 21183772.61 18558929.48 28066075.64 27971323.62 21229547.09 18119966.97 30675394.28 27516746.96 35028521.82 24081412.09 70224017.92 60355844.13 48852022.65 38167325.73 50307715.04 47600126.66 49607051.87 44693149.58 42483.56143 41127.44019 39858.89238 37862.28603 47573942.8 46242266.78 49853498.27 46389339.53
biotinamide 13098450.19 11347108.4 19099290.5 19107261.98 21904186.27 17104938.69 26646439.82 38628050.61 100021101.3 72067039.07 12959561.34 11060757.47 24022241.08 13055440.76 19921373.78 23798439.78 21062708.69 15590383.94 24293935.73 22247965.17 33466601.66 20452893.37 23871970.97 17979016.2 44572744.5 29390951.75 23169698.97 20904001.44 31097671.6 19884494.35 54761.20973 56194.42043 57956.68891 55535.86863 21620844.32 22193541.63 21277241.27 21927941.09
L(+)-2-Aminobutyric acid 88507390.1 51640838.81 10232588.9 10707454.63 30380259.16 30030396.57 11991374.2 10482362.86 19942421.08 16477043.31 57950230.22 51814429.02 34019936.42 33289270.66 20991446.25 21375503.6 7307527.523 6912485.607 19567745.65 18839362.82 33824226.74 29887464.19 19512808.69 16329674.76 24048720.36 24025249.91 41606320.94 34199036.05 65296601.39 53820893.79 173046.9853 305931.8353 399136.6384 463189.2967 26655498.11 25416124.68 29295617.12 25222908.65
PEG n10 39979466.01 33148160.07 7202972.511 7214613.978 13230196.01 12106944.64 46400373.24 44370383.18 24326686.31 18683467.34 25665927.84 25478233.59 28238275.99 24723386.2 16644917.82 16444811.45 13821884.62 13011618.42 48890570.44 43048798.27 52143636.27 45525680.25 27425391.63 23260862 37255627.64 30583635.41 55500875.54 49253571.61 92375352.56 79892477.01 213352.7929 185143.5277 198176.0357 60953.19846 24323276.82 24497615.66 25850782.59 23887103.74
N,N-Dimethylglycine 58340526.27 46109407.65 21103262.32 21292031.01 39273994.41 31274489.84 44050981.38 34741279.65 70238135.85 50150001.2 86795722.38 72417253.87 30491885.03 27460490.34 29195880.53 31193853.18 37220200.95 30133974.15 44304828.55 38966622.83 31093183.31 26918800.39 25094172.62 19657397.87 27159824.57 17420624.16 32142820.55 29247967.52 51556664.24 42845050.56 34230.18859 22122.64126 409390.8732 439862.4747 35787450.57 31891341.01 34264053.67 35175948.7
(9R)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6lambda~5~-phosphaheptacosan-9-yl palmitate 10120016.82 7700165.365 95447212.95 85971758.03 82986549.32 77495555.9 49646028.87 46461540.88 42321362.21 33875073.16 54142721.74 50155761.07 66052863.39 61060567.18 69420661.76 70322611.06 45800621.97 41470876.1 59320850.98 55589000.09 58407682.32 63444238.56 93154398.52 93988113.63 65561912.98 56882377.38 76622116.58 68900143.34 52657403.17 48473664.12 777460.795 971860.389 1059379.66 157711.5007 73033814.64 85950363.12 79167250.11 76189118.72
N-Benzylformamide 51729617.26 44208878 30845743.8 31240135.17 29004435.29 26235863.77 37296637.28 29790297.29 66912182.69 48334400.16 52182066.63 45034454.26 44236014.27 39355393.69 35621430.44 39166383.21 30769008.56 26510068.69 38986673.5 33558447.74 83652197.24 70973487.88 49251168.05 40627867.99 58168344.34 43313192.67 90270848.79 82869037.97 80032610.18 62275735.09 69246.93635 68759.00791 72411.02008 22995.00639 42925135.31 38726342.05 38936211.18 42640437.34
Benzyl butyl phthalate 14638281.26 12753465.05 53103682.1 49532778.31 3604709.61 2692219.69 13414499.47 11269566.65 38040222.33 29611131.47 15250745.09 14314789.36 39510430.88 35681513.61 19409602.26 17166776.42 9969608.37 9080977.966 9902748.429 9971762.365 45808965.19 40046532.54 88039166.8 82578954.28 16541294.06 14300130.43 80575293.3 73283876.31 21604873.46 20141495.73 894301.9242 900324.9102 884171.6487 251668.5944 20387451.71 19669519.2 20234714.29 20239587.44
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 7855959.619 13715009.04 9561739.644 9748694.578 20790086.21 22620260.32 47257842.33 45538201.03 322924.0179 336230.4801 41276577.68 43515995.73 60170444.84 48288961.79 54011086.78 51558138.85 81424578.24 76601871.13 72108149.57 65868627.15 56863014.26 61281034.58 32047480.31 32311713.45 68784092.6 67067651.22 92056734.59 72176938.45 87517333.7 88098380.94 12450.33769 21989.14689 18165.39195 28815.30504 34792344.93 36858973.72 33973879.04 35721688.72
L-Aspartic acid 92648015.6 45720830.92 25064760.85 48707990.68 137552.1419 3030824.195 11152400.77 19851265.92 15795275.97 11152079.29 28888675.14 24711545.96 10898312.92 14895207.81 12656927.58 1007068.165 28187291.84 950934.3227 6530646.517 15042491.86 27695183.11 11859289.77 1405299.181 19428478.4 2203069.309 9291489.086 12851102.88 19348615.13 12239883.68 3050746.864 37481.81678 115908.5504 33305.79525 29866.13323 24211959.36 28832143.88 24408448.12 1452274.445
Triisopropanolamine 38125634.09 38274229.06 25232451.53 25620862.53 30948829.15 26406858.86 89525047.85 70302501.03 34980277.73 24596286.01 32304715.91 27792906.35 34022669.78 33282902.83 19012093.64 19177328.41 26888787.99 23160517.91 24904117.52 19925565.1 28186028.11 24222888.3 22429581.17 17382733.85 26265148.21 19527267 28099889.02 23628313.44 25166668.76 19684703.36 3953214.2 3901866.808 4023938.201 621457.8228 23227648.08 24225897.61 25757171.24 22711977.76
Histamine 14235268.21 12806568.82 18810198.67 23479311.1 51045749.58 35908388.24 22302523.33 11646271.79 20273817.48 14325325.68 10892909.41 9119237.555 26422961.62 20192665.14 14336799.41 13075426.23 12848665.68 11111556.17 16147811.05 17319086.78 31773009.19 30785571.2 24931562.75 14715475.67 3584878.354 47113272.12 90506995.49 66530944.69 24533901.14 17657295.13 34281.60602 43217.67458 75962.52897 45810.18497 15841701.67 18130135.15 18569087.77 15276192.67
Diethylamine 47792060.99 54464617.42 22749727.68 22302226.29 17178970.88 14625845.92 21449375.14 18641724.15 23491993.86 14548110.06 42801959.82 39113498.78 88412630.75 87824016.69 23103912.67 24581089.92 34228285.05 26758727.24 14698707.78 16802269.51 39303481.72 30746941.77 44376664.15 32655367.51 17645773.44 12087358.97 21983895.52 16553794.7 41572805.62 29575025.62 1324355.13 1208399.093 1730839.573 11628961.75 33299645.4 38426819.75 30687196.42 35878166.63
Sphingosine (d18:1) 9339178.893 9159632.559 40903842.28 38909650.71 40845034.46 33867846.61 64607668.29 52863934.8 88181285.28 60650799.35 75812563.63 65703330.52 72101938.24 62852704.27 55004332.02 48407362.35 83900809.4 71058196.24 62380606.8 55971742.41 68342402.15 59635175.18 30417210.54 24853377.6 73046930.89 51863823.62 55882660.44 46087780.27 54789757.06 46050260.19 193249.7569 192929.9141 219207.1087 811665.6377 45749939.41 43791844.95 45925058.35 45055690.78
Acetophenone 4580257.024 3878487.467 4885688.561 4733180.328 3884386.924 2918044.417 8927380.518 7379734.497 14793692.32 10568350.5 8379159.813 6906216.796 8494301.399 6734478.888 6437285.49 6294151.6 4082875.988 3697825.923 6478674.478 6157160.24 17737910.43 15498683.31 12717489.35 10429969.98 10839208.27 8132938.689 83626795.07 68600864.53 16120917.21 13054523.93 103573.549 109852.0007 115530.9239 600939.5303 8085278.791 7173695.201 7843594.181 7910453.42
7-Methylguanine 18849988.14 19510327.56 24626991.9 21686724.54 16822429.9 14702254.11 54336541.31 40437222.49 44354159.66 31608537.35 29748069.22 28624681.63 25385709.14 21040715.1 17959581.32 17806366.74 24665627.43 22219596.83 27506520.72 23799959.13 37358003.9 33004368.86 30303224.8 23654131.61 41177734.3 32599939.75 82974863.12 69709698.94 58896599.89 45712452.83 36196.90787 38887.74373 28071.15813 28084.87245 26879180.41 24034522.85 27342742.71 25835934.43
2-Amino-4-[(4-aminobutyl)amino]butanoic acid 44890168.89 38272713.09 24901870.64 25333375.72 27196204.12 23031414.47 76111880.35 59392549.94 29213215.75 20761729.87 188844.5035 28609433.12 38891859.8 33378941.36 138022.165 139998.3151 25251251.85 21577288.75 21504930.67 19356867.98 55847218.99 53906792.02 21283397.25 16496060.1 23825330.16 17950234.13 219097.0378 21216598.59 21273897.36 16549717.45 79005.91615 116439.267 37831.61507 51752.08822 3333455.694 4259983.519 3804704.718 3547445.306
NP-004036 65808322.7 54243947.37 55946569.14 52774211.17 87967346.78 53794580.23 48220529.51 28298826.02 55574028.87 48146159.1 32473581.41 46149383.37 37385385.14 31583068.49 37016258.25 43930401.33 35186202.61 33918934.27 35079119.87 46049550.34 40043949.86 21309900.35 47148503.15 45169132.81 81757492.65 68788244.23 56874211.7 58360491.27 51766322.19 50264716.68 29255573.15 29404242.93 32549556.85 8605975.237 56335465.9 50953378.2 48547746.07 58259588.51
L-Theanine 13842945.52 12751849.67 7974941.689 7575886.063 11243782.84 9252053.934 11319054.63 7591682.172 17556457.51 13898086.81 78453758.06 72504866.79 32538108.21 28860746.75 23825631.12 23173964.04 18264320.93 22416060.16 26459652.67 18570094.75 20049615.38 18251701.54 11247564.42 9665530.809 17964789.77 18124750.56 25086034.37 21162030.87 24757191.05 23015055.96 71149.55417 79536.80544 71282.53336 67569.55851 6925653.723 9006669.035 8089995.76 7174592.083
Luciduline 78151382.18 68002755.71 73243792.95 62275915.23 79574729.78 68967765.18 14866774.81 12405551.57 55199827.76 50174890.83 51644315.64 50234153.25 58935961.31 53603483.36 42592582.2 41813910.91 24730511.77 21935630.45 43272878.36 43665019.82 14645652.06 13144294.63 11541835.15 10820250.35 54448599.17 47863136.34 68239040.6 65139005.09 11783715.66 10449261.65 762673.9042 736655.0448 563382.391 572742.0091 27073535.42 24961475.91 26936520.97 26448566.85
N-Methylcaprolactam 57092470.41 48337109.24 36031815.69 36743390.44 50397268.47 41359035.35 62556876.77 50720897.2 47417264.8 32720048.45 58437244.33 51443799.58 48090278.16 42140067.48 46156374.85 44054380.51 38310090.5 30728835.26 45656945.6 42743483.43 75990564.62 63655741.75 41454815.41 35529778.28 51622517.93 38285184.51 72724279.95 60489843.81 70663373.93 58646408.25 806250.3757 878246.79 979961.286 112909.8889 41322996.21 39956026.27 44124383.46 39876715.13
Homo-L-arginine 78552713.48 5037524.664 26470354.34 24695448.57 40157205.67 32293953.09 23591125.6 14443331.71 36114396.55 22809763.25 47984317.57 41778488.95 37121178.68 31616520.95 33039175.03 32265606.44 16446543.19 12282059.14 24321966.46 17692346.54 22732487.32 20106928.75 28870271.82 19948165.87 21636789.6 16018110.64 27402702.93 20326463.18 43802228.04 31378067.5 27763.92729 27455.08772 27401.35134 25457.30156 31076449.36 29172557.99 28207822.7 31368768.74
NP-022512 73096192.61 35017007.03 55345021.54 33970030.33 57547202.76 29212200.39 35471719.75 33820236.51 37955236.48 27071185.7 43403147.14 40980328.89 32578791.86 34001462.86 39648929.81 31633252.19 38087762.64 23988759.49 26469993.88 25118306.96 48487397.86 32525985.9 60277193.99 30252685.85 45080468.65 24953744.72 51415898.55 30523540.16 69596049.31 31616673.58 64331.48412 33054.07441 30533.04789 28821.10224 53944780.31 47369446.64 53980448.14 51591823.52
1,1,6-Trimethyl-1,2-dihydronaphthalene 66860942.3 61442004.15 39906702.9 38208144.03 59166166.04 49988096.13 10143664.64 9293357.16 55183777.05 43775022.57 48387766.77 42299571.89 50047888.57 45028079.3 36172970.03 32377309.45 18980085.91 17570186.43 34608352.25 34360887.43 6042283.398 4865702.763 4461198.655 4352202.478 58026959.33 34512817.15 73003644.78 63866892.91 6698230.163 5845848.211 959844.5551 713273.3747 588988.9787 142170.2179 35771661.07 33189883.48 35451887.2 35056316.22
Valylglutamine 58272426.19 51088123.65 16469903.29 16148367.74 33517905.48 28490155.98 21744583.81 18099097.4 29767232.74 20832565.93 62879485.77 56974029.99 48260835.89 43423073.05 43420293.48 42802949.55 22403856.54 19281398.9 17129317.26 15560274.92 44094105.42 38311434.31 49810471.26 37129517.24 42871762.39 34909188.13 32768945.65 24675213.29 71475913.25 55729229.05 105333.5056 89417.87478 83643.08782 81870.5665 40948028.84 39982762.09 40756465.83 40687357.84
Leu-Leu 13730641.77 12823203.25 54726634.68 40339798.03 15833608.85 14200410.5 24809833.32 20141453.17 13050361.59 14406088.56 75658717.32 67015183.33 61276667.25 62719186.43 48709898.67 59033805.18 48593878.89 71913638.05 56863659.26 57275960.89 49266388.94 43979586.98 24552132.1 34839889.55 43187125.53 41557902.04 32869771.19 26984290.48 27912075.01 21147764.65 2504754.316 51690.9984 39156.05191 142101.9511 32915745.24 25465823.43 35506245.98 29352907.24
N-acetyl-L-2-aminoadipic acid 67202783.16 49191020.52 28532472.05 32152725.25 38948746.89 29302950.23 43156826.43 44388884.25 52459385.65 47097201.41 68812284.28 57049215.62 49481844.29 47473280.62 68047680.05 55431472.27 31639452.52 28350324.76 37230817.97 36040655.57 39281918.73 30196509.36 22546302.19 18716236.13 33930529.08 28234113.29 42949960.33 31056627.92 41279440.8 48218826.33 81324.75518 69132.49541 80019.16061 69686.71348 37956623.47 36928529.47 38001110.46 37594319.51
2-Quinolinecarboxylic acid 9198804.747 8146447.286 14369985.15 12874692 23028889.05 21461183.6 33969099.93 26386725.17 37570247.93 26999068.35 57033801.47 53592722.2 60798318.33 49858277.99 57361955.1 51695688.57 38919227.62 35051429.39 60049191.6 50009968.16 37100277.06 35289041.99 22916466.58 18079973.95 43647901.35 32959716.7 49336357.06 39218640.71 45045409.72 42504172.03 25004.90169 19059.42705 24601.36171 43295.32094 40135563.62 42090004.31 43717398.07 39122589.71
Xanthine 66243130.03 58619262.62 20746373.41 20782315.03 26373010.02 22660045.24 43495158.49 34592622.24 52008314.84 36851353.25 50677990.34 45559324.43 29858316.22 26809582.79 28350546.34 26911186.86 23274821.49 19147529.35 22848188.8 21475686.66 36214211.13 29360255.05 21099666.69 17792776.79 21897859.99 16145108.36 20063152.98 15901374.97 33771615.8 26401007.89 34481.9669 35494.17105 43380.45174 32958.11585 22511695.07 20343945.47 21155680.14 22264202.51
1,2,4-Butanetriol 6100063.423 5497955.876 6592981.401 7660250.867 6588955.418 5939791.09 7823040.345 6869712.878 6272603.247 4645958.289 5408313.732 5249512.577 5650441.567 5046264.578 6170439.902 5968899.52 5912801.093 5514790.502 6044001.082 5136892.592 5603791.638 5323196.639 7366695.147 5672677.718 6514655.484 5094888.11 6919404.976 5311556.76 5991240.332 4069726.977 4899442.063 4311231.99 4649209.434 832901.6648 65009128.93 61530013.59 61708542.05 65030029.88
1-(3-Amino-2,3-dideoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione 4673504.048 3889065.363 16915385.7 18499494.26 27999410.78 24098824.44 39311476.79 61466847.62 6874025.671 82798902.16 24263695.67 22065922.71 34452021 14542310.78 8061450.157 7693126.144 21193437.97 19531367.49 6705063.864 8456019.636 12684046.97 32043856.15 8605612.202 5632507.413 10043603.54 7652477.627 31645541.86 31269634.31 29742975.84 24449197.62 20729.645 23653.38631 28319.1386 32226.70775 17439018.81 22300860.78 33855949.77 10116773.14
N-Nitrosodimethylamine (NDMA) 59540526.4 48515456.86 48334325.74 50323989.81 50320130.25 65726898.54 28506609.34 24297573.42 24537764.69 20138986.45 61269761.37 54933874.79 57270899.62 51195835.93 46508101.71 51081442.29 48981715.4 44831486.55 43878236.75 40131096.98 61654305.93 53442718.61 39108499.34 40548189.75 35428647.14 26405688.08 44684292.09 44283332.88 37237354.74 39495109.8 52221.76303 114330.0526 109681.7212 124716.7875 1075252.014 869288.1307 1112995.091 995065.762
6-Aminonicotinic acid 41200960.83 35705365.47 29869673.35 29129180.64 22071151.73 19331430.78 28557065.8 21136860.85 27220875.76 22261957.11 26194984.55 26057884.05 58999600.06 52325732.51 21343143.2 18676186.65 30450672.43 27474189.87 18913486.25 17608134.63 33272380.16 29739918.5 31467848.11 26686371.39 35987149.99 28171998.87 45312518.1 40507739.83 30412406.12 25355684.73 48601.57987 35486.03363 45625.78721 24088.26032 31280956.74 28205402.4 29775707.39 31009659.37
DL-Tryptophan 14187685.57 15515018.77 25748336.02 25102695.59 24993021.06 21035550.44 21368723.97 29066817.62 55921151.67 67913497.97 19139755.13 23717376.53 19022976.86 21172310.82 14455008.42 10910695.78 12943999.04 14875558.32 10233171.86 10948571.53 28729753.98 34609035.23 30783849.48 26080410.92 36915301.63 40436102.39 64853756.93 63386980.88 50482507.21 52353107.93 47241.09866 47999.18077 50676.70773 52503.09252 34512321.78 31902183.33 32118747.1 34644090.63
PEG n11 270990.9351 13536653.73 5250152.825 4991822.519 9937542.454 8497801.889 39902520.14 35066983.21 19814041.36 15445317.14 17046978.41 15770955.45 20145715.79 18775351.64 11356105.23 11409486.59 10878747.83 9465649.19 34577825.36 29629621.45 33318896.57 33154846.87 19777461.73 15351028.75 27146823.24 21062492.07 39264931.61 33779859.5 64743384.19 54252828.22 114947.4211 106683.5395 121582.4731 43206.84443 17477438.92 17825363.29 18789750.79 17123790.59
Elaeokanine C 15656713.63 17683149.01 58921050.45 58697166.47 47892004.37 45460884.04 4399839.373 5747172.468 22903489.77 19189378.85 14403029.14 10735733.3 10807248.49 10257600.38 9987603.332 9043933.599 2948339.842 4448565.759 23286534.63 22424412.5 8777095.742 5652226.651 8706510.925 9462365.685 33109010.86 29929494.19 31060269.1 25571161.25 5631038.821 5767450.64 122338.0281 234773.9767 251803.413 91068.64226 12204542.91 11332174.72 10524509.53 12622546.49
Sodium [dodecanoyl(methyl)amino]acetate 48405605.69 41360913.4 48158618.87 46803982.99 58226181.85 43106661.88 9334371.737 8865954.416 40529104.42 36308281.71 28160313.34 28570456.16 24095086.77 21138400.26 18399440.15 16795819.47 10407799.89 10290880.7 18078828.44 21211515.44 8339985.626 7723411.556 9658322.128 8119297.743 53656627.8 43783714.71 61746447.27 53048450.83 9304391.533 8022087.918 4226497.534 5375264.413 5394741.911 1495308.442 23104542.24 21772839.14 23660191.88 22479918.16
Irgafos 168 45797833.42 39595026.8 61009489 51367910.94 57539200.95 46943881 43023842.79 36122467.04 40109173.19 30949273.41 33341060.27 30141803.42 33199520.67 30883278.3 38836364.64 34854910.56 30462343.9 28328424.03 18427290.69 21264933.64 36845573.74 30221165.97 52956389.28 48043814.44 45526587.61 35320239.99 26124747.77 26089744.17 30502834.1 28690944.99 18022806.27 14705038.92 12497048.1 2360386.05 16175378.8 17348403.2 16490957.68 16469226.23
N-(3,4-Dihydroxyphenyl)glutamine 5332777.003 6127608.455 3205863.926 2989434.854 5408179.662 5921049.523 6087853.93 4775741.269 5378107.038 4501781.978 9167896.075 8563479.809 13526591.05 12011412.52 5624118.289 4650240.99 2679450.845 3074699.31 4872077.889 5582220.163 60958371.06 55498902.07 12737835.68 10823550.1 7282047.05 10731989.75 10961237.92 9369113.092 10743436.36 9334772.318 48099.37623 36321.7043 42673.28146 21803.27548 8961926.378 10005790.42 10166670.58 8919095.007
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 26665192.78 26509183 36167770.55 35740165.12 33512530.06 27033797.35 65803329.87 56393844.74 51454445.09 42609840.43 12995212.33 10197871.69 24859437.83 21729207.94 32486867.92 19625815.27 22678254.06 19184747.47 34977146.55 37780015.86 24987551.54 26111910.02 27433350.7 22952755.84 32173453.58 26178057.59 37892788.7 33392116.51 22863886.17 18922055.35 90786.34142 92707.35793 78013.98398 110139.2927 32015440.23 31702825.42 36498592.84 29954717.56
7,8-Dihydrobiopterin 50319011.5 36297467.21 23809734.29 25096687.83 29396268.39 23523111.49 36769666.02 32643563.13 43964676.12 31343691.44 57395053.13 49088611.93 35748406.35 33324683.25 35566083.26 32365732.34 25147854.08 20807859.48 30859739.92 34526874.91 35026803.98 26533343.33 22134738.45 16883595.55 26701432.08 24237645.62 34793015.1 25800770.86 36580107.55 35270479.13 65819.74997 68078.6534 71800.13611 66327.60659 27824404.99 25249286.98 27203719.93 27210903.72
Panthenyl ethyl ether 28916386.96 24805336.7 29354384.89 30088811.09 33203969.94 15861921.14 21726844.7 18912263.59 25290415.32 27359647.67 12102799.55 16240857.1 23991494.04 24330087.74 22379964.99 21723358.78 18924987.26 16107269.94 9667878.333 26052698.07 20665460.29 9184601.752 26670033.08 20380553.82 28262578.16 24866812.51 31303026.85 13770848.47 18499430.23 10478245.06 12755474.19 15429848 16509758.56 4623769.024 49376813.77 46690287.94 47399703.53 49478470.7
D-(+)-Maltose 58344816.24 54992066 18622466.48 19406908.89 10123284.76 9139630.879 30942607.41 24883365.95 36856470.23 30788202.25 4602768.166 4126223.3 16725651.19 14789425.55 11976530.64 12616272.19 5705405.472 5220241.235 17189828.07 16777075.82 22889784.84 21095307.16 54185785.49 45595515.52 25481448.31 20650574.51 56527432.94 53554119.22 21622483.19 18248018.14 44832.0041 96671.73974 85935.35657 16007.70961 28728827.83 24864565.51 29039171.18 27275099.22
Imidazole-4-acetaldehyde 46680592.63 37075542.57 16532285.99 15237235.52 39411532.58 19796878.48 5972024.761 27599417.73 33212514.76 23045470.28 31173667.74 23829621.27 25781448.15 20234503.93 21879724.31 10505556.25 13744174.09 12157888.66 18859191.4 18578608.02 20671822.75 21201015.69 27789444.78 14516983.13 24888012.25 19368027.36 35229088.9 28832573.01 66117198.72 27112730.26 34141.5645 42016.59339 52031.95372 206361.4104 24381535.09 21107653.84 25970903.03 22771993.25
N6-METHYLLYSINE 14265705.29 11210247.81 4671664.353 4180140.676 5574980.789 5356013.945 15468625.23 11719738.69 10842796.32 7508559.194 41506261.89 32334539.86 53762768.26 44399812.53 29609497.42 26810813.05 17880848.12 13643413.06 23472897.96 18813434.65 30084758.11 20099729.26 12147620.06 9542223.855 25404840.64 19244147.56 27095689.61 22806077.51 33944302.44 25301063.05 28595.81277 29913.02442 31507.35394 31006.91279 14289346.5 14970609.54 14519300.47 14424406.42
thr-pro 1901018.951 1909806.722 1905258.653 2029066.353 5609918.374 3895424.914 1961278.853 1780068.92 2112480.335 1895774.287 6490333.047 5240080.804 3063251.436 1804477.888 1845066.922 3733715.641 1851828.704 1746736.921 1941277.506 1867359.057 11581306.04 9238529.484 26279806.56 20593878.43 15423323.38 13624296.72 54408691.71 43558712.69 32921436.02 29026406.33 37723.34843 35715.55652 35066.27646 32270.13089 7004823.92 5725099.831 5862238.887 6917966.431
vinylglycine 59330701.6 52058580.77 16690005.06 16321882.25 13240360.93 11769695.71 11219873.07 9746551.135 12360261.48 9148520.905 13185421.8 5009961.833 11963528.03 11476892.67 9757953.461 9213673.017 3790473.884 8415337.73 8316207.885 8100447.491 14018913.69 4773441.061 11532619.13 9198236.587 5090398.59 9457522.673 17229604.93 14041784.1 9133211.844 7557422.833 196869.5411 48819.74565 89840.16118 237402.9231 11000109.83 9941986.894 10938834.91 10624148.71
5-Methylcytosine 24178401 17698087.52 13277904.03 18204504.02 24851641.28 29472404.23 37323695.42 21433157.14 35606210.61 34775542.2 39840731.13 21674248.71 36002571.22 30880341.32 31843620.77 24430525.75 33758117.65 30768525.07 16340323.87 25720318.26 30860130.45 32595155.5 16455464.43 21830636.94 54088130.9 35152720.3 39727528.83 39965500.65 45858272.27 36363475.86 61835.03633 47392.09044 66406.82696 45123.3072 26670454.85 25025095.23 27783374.4 25746667.4
Sedanolide 10549139.82 9183080.578 12832445.39 11755273.13 12716523.62 10727203.02 14297784.74 11909985.8 12128891.32 12731553.09 37613222.43 36751918.68 21940111.76 22344063.13 41153398.23 41911555.64 53592365.44 52780710.79 51923797 50361139.03 20524458.94 7922089.431 11660757.6 10629496.24 12022843.06 10203697.99 10324038.34 9795430.154 8361984.591 8702450.962 7599704.143 6642269.427 7526438.871 1851995.515 22903858.79 21282087.21 22072047.79 22756665.12
(S)-(+)-2-Amino-1-propanol 12074490.88 13541445.71 1972219.665 2093628.569 5847950.578 3736966.499 11242416.15 7540190.819 16996146.31 9732408.229 14465670.78 13130041.37 23341871.94 21948947.55 13418080.51 12654610.19 14299500.86 12432658.9 12357507.98 13051654.4 43534019.29 48612630.85 7875104.365 6614142.314 12488784.16 6014128.76 27779672.9 16012378.62 23731734.94 9884953.264 65778.39458 102167.205 98896.61908 99063.91323 11492227.65 11483243.29 10295091.37 11973134.74
6-Amino-1,3-dimethyluracil 4368739.076 3824269.501 7615807.23 7181461.993 5266143.41 4759362.356 15203491.81 12126431.08 350828.676 41553369.77 10371399.2 9386302.076 11852072.11 9444346.737 7470824.336 7310038.981 16688292.19 15884921.36 12853061.4 11664698.87 22881447.05 19493411.19 15078844.43 12386629.16 39695142.76 32091437.36 53220172.35 45714800.81 40817181.99 34497464.8 20248.15935 76113.33203 90859.60229 85014.19643 12185134.65 11653313.28 12586537.09 11863556.03
6-Methoxyquinoline 8930464.899 8819492.258 17609523.16 19512822.09 10586945.55 9587022.893 15029972.37 12792683.93 35373473.33 28396065.57 11810472.42 11439133.97 21637791.23 17597852.24 15336160.27 17768031 12257236.77 11334478.63 20975289.53 18876493.26 51014066.76 38730034.83 7474329.427 5919394.931 24734901.61 20217358.78 27840042.77 22862296.16 10580181.28 8766372.637 70896.73954 94096.92293 73924.42437 87610.18994 14868656.74 13216761.84 13997653.94 14646330.42
DL-Glutamine 1252569.369 992997.4607 683556.5199 681834.1624 618698.9571 722836.5591 1553433.215 1030879.689 1884902.239 902586.4213 1220391.722 899703.2861 1527996.762 1182354.268 1391329.683 1435657.786 1544544.282 1197274.083 1901654.747 1643315.326 48358489.26 37058088.71 712848.1282 796294.2336 1120235.681 999496.9225 2410007.176 2386175.548 1460809.052 1736804.237 38447.30224 93695.75167 42134.2908 88630.88113 2251083.693 1719081.355 2346748.123 2053093.607
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 3064483.944 3764677.622 10838712.83 10643938.31 3412563.541 3127991.994 10877316.7 8257838.27 9957636.421 6634722.747 4372298.513 4206500.991 3442263.818 2972304.658 3591761.411 3495856.125 2110156.614 2066846.667 3751061.461 3438858.201 17537817.73 18718102.18 17948830.12 14458121.4 33131106.83 28631667.39 52446752.72 50893646.92 52085156.23 52432815.44 204523.8474 57019.03048 58191.05893 187006.4828 9641190.922 9494963.899 10200519.49 9401280.26
Chlorhexidine 281105.3804 330150.3984 242513.8952 228482.8473 244993.1541 209619.7097 3180673.273 2306123.659 1119419.036 434709.7063 46806168.62 35199007.14 326235.7569 274092.3209 27393428.05 36362296.6 1182954.834 648879.3156 2751350.667 2622755.189 398395.8645 582709.2043 307760.9091 250446.9261 383424.8185 267600.6316 297121.6315 238688.0927 430452.379 318324.1376 33548.86862 35417.21096 36892.21955 39191.19492 1704965.096 1540450.851 2469729.336 1340691.171
MFCD01318772 47433078.65 38610189.74 15728761.34 15786146.25 22423205.75 16756932.18 15896469.48 9910174.486 24646060.04 14693711.61 30933842.9 26701003.03 28845539.82 23507768.93 26299180.93 24912597.98 19858911.57 15196207.63 24461565.17 21680633.56 26007663.75 24355190.27 38156479.16 26920387.43 24269470.07 14792302.26 34408798.77 25021359.02 53381890.77 38592034.31 68002.21 31202.4643 50440.54758 30760.65446 29674668.45 28455896.96 27672467.54 29999199.39
METIPRANOLOL 12243556.61 8125734.861 8386746.87 8538136.141 13266445.97 11047611.05 10596254.42 9748977.828 23400791.82 18006465.98 36145651.65 34570991.34 27987372.52 25886631.53 12490774.78 12247318.97 40707783.59 37886751.67 30298771.65 26066470.86 33441334.5 30508449.85 20467907.39 15162197.84 51725920.69 43888899.65 26363460.01 21588728.93 40276385.26 29123070.36 33223.84917 34087.19362 35693.39784 34685.29786 18193096.89 17712438.52 18740878.14 17841669.96
C16 Lactosylceramide (d18:1/16:0) 24790871.69 26144671.47 29855411.5 28602274.94 32301206.26 26835826.66 50221123.98 49225269.7 52244197.87 44567880.83 34555419.57 32282047.09 32680572.25 30382996 48145177.06 44752140.63 31817266.95 31004353.72 45880087.67 43871829.84 42312017.76 40458917.16 27705065.66 23885630.09 50271038.12 45500127.67 35164642.27 35048727.17 54405089.2 45165563.08 33327.05982 38522.19012 45554.15759 66003.76638 32161925.69 33386018.35 33989472 31758663.33
Hexylbenzene 39631992.76 48458868.14 40794970.97 38819646.97 38552730.7 39368724.39 5259683.632 6120372.541 34580669.01 26289336.84 41042317.25 35502593.26 39920393.44 37060786.76 28059666.45 24869387.14 12790655.65 12716012.8 24009924.64 21938804.3 6040020.021 5394924.689 4765773.632 4559032.973 42624079.28 37474624.97 48962137.71 44769161.84 5503974.61 4382328.852 1780047.407 1205449.656 900642.9076 183971.7671 11911033.16 10312432.46 9944886.848 11790040.18
5194073 1793279.446 5717280.368 47067093.57 44201136.28 38999959 36162916.08 31728243.04 30258303.69 27397112.4 27671129.13 30262526.13 30070095.88 26593552.34 21968194.92 36029707.99 33748242.61 29195562.82 30504017.29 36468795.98 28381270.74 30275736.84 29892317.78 48418096.95 44025096.74 39477593.32 32826717.22 43101543.71 37610454.75 48241195.45 39155716.01 433949.3601 431166.5998 391874.8101 121618.3509 38683450.84 45580802.58 44212133.36 38796224.53
L-Cysteinylglycine disulfide 60017306.23 45809942.53 19541866.8 16116177.05 12373151.14 9627354.893 2491968.87 1804355.06 2150641.587 1399433.254 10167672.81 6875207.427 4729319.761 3968462.138 4073300.446 5021909.775 3151991.172 2155140.088 2577253.29 2018922.955 3405619.546 3240906.047 13852002.74 10500115.04 3029261.461 2347273.677 4181961.689 3604337.22 5966259.606 5625379.103 86634.73579 94918.90172 53702.45412 44167.48634 7686095.221 9741594.378 6789579.81 8690829.756
CI-976 2381272.585 2830264.334 36980387.76 35008067.38 28843932.41 25368928.56 37426387.06 29326085.43 29568983.59 22072452.66 33498347.83 30491634.2 46845953.01 41390526.12 25323372.17 25052809.96 34258141.48 27009935.02 47756854.99 42836786.25 29069442.08 26774222.07 18662702.2 15304414.92 31456974.69 23653366.04 16796011.01 14106597 25630679.94 20844758.42 40086.17157 42876.29246 47118.5915 34049.97748 23106679.54 21916704.34 24066653.4 22380353.63
met-pro 3607604.335 2231268.328 1772252.151 2479268.747 2675559.599 1750332.24 3759753.517 2441294.997 2221100.905 2613474.113 14366916.51 11730110.72 11334405.75 11913130.78 27891477.52 23780708.62 48360564.14 18891467.6 20550175.88 16952122.84 3437432.529 2325561.568 2876711.606 2080769.123 4300467.221 1964379.292 3223657.074 2005172.37 2579538.085 1887739.468 59926.19786 57927.49319 56225.72681 50057.93606 5762434.578 5051268.096 4566844.6 5871457.093
4-[(3-Acetamidopropyl)amino]butanoic acid 26008894.18 20394911.04 3025687.535 6765228.593 13865012.96 14863591.91 23808098.55 25101534 10041635.76 9882349.362 12455761.52 11618119.97 5719904.493 12061221.63 1930601.898 1182251.151 917594.2354 16422441.37 6527686.757 9220919.007 10929938.71 12200737.84 27509872.3 25077010.56 20169154.28 22409673.9 44797345.54 48084785.01 42272295.05 38081795.46 39997.8296 51852.16962 41510.60389 32516.02139 15459439.01 16814775.61 17160994.48 15226657.09
MFCD10024834 9158432.864 6768369.251 4097037.839 5036981.345 7177498.461 10625678.43 16578100.38 16074405.6 16680788.85 12563971.22 15627111.68 13938646.54 9904715.843 9168650.557 7378574.031 8568743.213 7820332.055 8983548.675 12304091.2 9111550.034 16540579.14 15769937.98 7271778.977 6909392.006 16073187.97 10546624.64 47830815.98 43289368.67 27830245.48 23225020.37 30826.88859 33706.88206 116156.329 70371.10067 8127703.088 11034928.26 12826716.9 6914867.306
Urocanic acid 23435401.11 21301437.17 27094660.95 26755843.69 14221818.94 11885388.01 12105257.75 9355059.372 22469788.38 16366613.19 23075526.86 20306101.56 24340173.81 22275945.98 34613347 33699557.64 45392338.34 40044813.66 13572610.5 12996935.38 22846737.04 20163141.28 23999689.02 22672373.51 34945645.31 26049102.72 32877069.17 27579178.29 16491856.72 12727581.23 126817.8318 102607.7297 194524.824 69761.05415 20215713.01 19620823.05 21691320.51 19509559.93
n-Amylbenzene 34184817.89 29913866.3 36829409 31400931.62 42989333.81 35938857.61 10708112.05 8958876.17 29286648.31 32316481.66 23812971.62 29215938.09 32606629.53 23308036.75 27369231.96 19668780.44 14115755.65 12800620.65 19476337.25 16948642.48 7881776.195 6671932.908 7511383.465 7189581.744 42538489.38 23990200.75 44616988.9 33600145.52 8512387.795 7337650.494 3310752.153 2657717.201 2726813.789 698644.7632 16713047.14 16231476.5 16814410.22 16522755.74
3-Thiomorpholinecarboxylic acid 33495329.91 29614355.76 12844428.84 13314363.58 19284127.26 22736077.72 32081133.35 18421288.91 36046505.16 24697832.6 28017474.27 20656640.01 23129222.86 24971337.33 19224546.73 19703865.6 22517694.36 15722934.12 18730107.31 20726629.65 22230035.98 15735919.23 18152615.87 11002266.14 18263958.27 15796696.38 45663377.61 15565094.61 26145510.61 23634868.3 48948.99859 80576.69824 78635.00896 93317.05246 3660423.254 2897686.087 3164993.312 3795798.267
EDDA 18875711.68 16784425.23 5755050.14 5950753.133 9710380.277 8295749.735 4278161.902 4097819.577 6297123.309 4681415.581 40428987.81 33604244.44 29576876.78 27241855.98 10854948.36 10829168.37 9029660.366 6834438.697 10369234.03 9262650.502 14804167.89 12385791.95 13632918.59 11947020.08 15128512.11 11191094.17 23021598.23 21194663.26 44346178.8 34825421.59 52781.68184 51468.34234 46443.19385 44948.29031 18458716 18093927.4 18441086.31 18347603.4
4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 25761579.39 22105923.07 8785720.987 9257009.775 10839474.77 9787618.617 30425444.6 21849573.32 13151803.75 9091748.949 6177479.368 4968860.393 9133623.259 7892368.214 7092116.141 6816044.648 5834322.114 6764837.75 9447891.218 15040457.26 35990002.41 31327069.1 18488665.75 13216756.92 42823182.02 31677035.37 32252667.91 27122512.35 28333328.25 22948582.45 36017.98812 36634.10258 36978.12838 33930.92782 13242830.57 7293745.359 12309578.9 11685655.72
PEG n12 8301008.537 16417129.43 3778392.516 3631325.725 7152257.514 6121627.903 29126535.52 24356218.56 13272993.21 10342711.95 11127597.91 9661941.469 13784271.75 12359578.46 7550200.618 7362590.051 7363450.623 6318083.84 21430760.45 15986086.65 23826191.9 20750698.61 13273219.85 11676233.53 17818444.4 12243170.66 25412775.26 21199825.33 42973431.88 35100591.19 61705.12014 60969.23712 64110.84494 42864.56006 11727885.71 12069361.08 12076849.63 11723036.99
Tegaserod 29937664.69 26636243.14 28736334.27 24333098.37 30058478.08 27481647.38 29568545.26 29875346.68 39437440.66 26122733.7 33145965.86 22057759.24 34356688.55 26845148.25 27061350.27 31841616.39 27703566.74 26991401.66 37297665.7 25989762.59 42567534.09 25811746.09 27426287.85 20664346.58 40547264.45 28999155.46 35231372.21 31223585.11 35510089.84 26451357.95 4075352.03 3441852.354 3502170.457 603617.6314 28284500.24 25815951.39 31017784.74 26548881.17
butoctamide 18583486.4 17468215.09 19059373.78 24917412.91 24889831.3 23158373.67 39893388.74 31425597.84 31827967.71 28554275.47 23503763.02 26447678.34 33768644.13 27465368.02 30338483.2 28671312.06 27807474.25 26090355.87 31977385 25186077.86 39076121.27 35560132.33 27061734.39 21876706.45 33804941.11 20496237.92 39057820.89 31757520.33 39422197.05 28797144.98 8114736.851 9650063.34 11039520.02 1479419.738 25867436.82 26313192.97 24943128.06 26358954.33
nylon cyclic dimer 1562392.404 2139477.474 1149220.052 1077223.724 1149679.472 971758.7916 1050179.396 962051.7077 1134761.347 940439.5006 1347786.606 1328163.199 1344043.031 1290370.718 1258202.074 1149281.798 1257149.568 1177978.252 1138134.088 1084773.954 46178099.97 38880808.59 1192627.641 1068185.121 1155325.311 1140803.298 1289449.489 1135495.255 1212628.475 1129405.106 377570.9124 319093.1386 254604.2083 95583.29694 3629149.165 3342105.135 3418531.192 3577345.624
4-(Stearoylamino)butanoic acid 19293285.37 16905809.98 38490725.3 31451335.51 42490857.46 39976076.41 35359136.25 30552485.42 22034214.58 19105824.03 16911017.31 16388945.68 11744117.38 10362656.89 7903544.313 6759503.836 5214604.288 4913510.494 17011073.99 16722969.35 26129798.27 22128328.4 34293139.01 30787207.69 25643178.86 20566652.63 39266062.85 36131809.3 33094058.31 29847710.15 776383.0693 1132644.828 1005437.849 270966.2956 16454465.19 15173077.75 16212833.31 16152768.73
2-Amino-4-methylpyrimidine 19110592.85 2023681.794 7166503.282 6820487.615 9958273.806 23275308.69 36688967.45 25715913.44 24797790.65 18283528.82 16185261.86 3240142.657 35792372.25 28932324.72 31638635.23 13143675.53 11853762.53 10607898.75 10078982.93 11944388.7 11293164.84 11830024.53 1590137.293 1916390.562 32249706.75 19453693.79 2023179.296 10997769.72 25544187.58 14086298.07 21438.1776 25176.9985 35360.63395 39323.33588 28383960.02 19650844.59 32761340.95 24013331.48
2560 29956980.82 29339226.6 34764221.51 34079821.64 40687501.8 40199821.39 11669654.28 10248124.19 36663684.31 33006088.5 25659444.22 27071755.95 26049221.35 24753007 19776031.25 18930913.45 10648182.75 9752683.535 28524974.34 27817170.5 11983669.59 10507337.08 11207804.2 11152803.04 40438408.71 38045500.47 35655119.18 33602768.21 10387481.2 9800477.007 7227940.923 5480778.094 6258452.042 1258808.303 26246490 22947643.99 26212896.67 25151729.87
NP-021797 23030137.77 23134493.94 13738803.5 13872668.91 40333958.97 12657328.33 3773414.067 6380564.709 6185573.691 27812721.21 20218629.34 22252545.36 21707341 20163909.8 15665777.79 2947787.217 3340329.285 3413973.564 27503655.26 7358266.172 4233142.259 840924.4486 744036.9115 785736.9607 36413186.07 33672976.13 30986927.58 28149276.62 3999151.674 6478921 318931.1228 3702735.034 203317.2146 64104.29761 19098304.64 15972384.88 19432817.87 17930060.17
N-Acetyl-L-leucine 6068322.157 5142872.303 1932533.229 1716690.929 2422952.072 2267684.054 2989574.197 2719403.122 3962312.721 3334575.686 4009532.33 4126918.939 6107672.673 5541084.223 4299496.717 3892468.621 2756990.202 1913436.004 2877265.917 2818598.632 7701048.711 7081591.612 8846393.455 7903995.193 8067553.41 6178916.232 39650665.09 35454745.73 7327633.816 6771833.231 75364.17545 142415.129 166947.2961 133321.6862 4494710.523 4359544.678 4667085.079 4391938.764
N-lauroylglycine 34882074.46 33697061.33 39956182.59 37431585.03 36745226.19 31911348.27 12640958.92 10774182.63 29825133.67 26004557.1 24729184.21 20850980.98 17030903.36 16638756.34 16155959.4 15565256.79 10534950 9676491.631 21581361.3 19122946.68 13340703.93 12075539.23 14628807.01 12722726.5 30380895.16 25080238.64 31048776.18 28577523.61 12508303.27 10809359.75 5733387.277 9373553.053 8856718.069 2645379.618 15086804.8 14308101.26 15340016.72 14741587.93
NP-020454 7483596.087 6413294.221 7052096.707 7856414.165 4056793.49 4178302.601 8965344.222 9749560.295 11100429.83 9990673.709 11913714.06 9732422.379 15972691.86 15143712.49 7585479.046 6998545.207 5259736.128 5972812.638 10932990.59 11254217.29 17739899.75 15947286.25 11541305.25 9874786.916 11643942.24 11443756 39541876.88 35642203.8 24539224.16 23241473.57 68085.60922 468711.2143 1262135.762 988282.1933 9554874.017 8288625.054 7753418.537 9731023.977
Leucylproline 7914282.203 9106367.574 5691261.865 3464471.42 8579919.219 6384980.398 19710512.5 10243407.9 33548010.01 22806464.74 6781254.149 7644644.915 8827257.761 6806556.937 6297872.158 7502184.85 4159074.812 4650742.716 5009228.952 5501212.192 16991287.01 14353464.63 7322790.752 9048139.809 11546226.16 6915936.177 39468040.33 40460915.95 10585181.1 6599195.266 39045.63756 44472.98284 54862.64841 67186.61116 9641271.093 7365121.074 8508334.573 9773922.169
7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one 26343244.72 23446960.77 15264937.49 17591179.54 20689892.64 22023740.51 37789332.41 34838334.7 36752168.39 34117129.4 2113849.393 1959852.169 2177647.828 2250586.978 1584650.93 1718737.033 2095824.25 1883991.081 1848281.625 2054711.975 32260664.03 29219815.07 16680027.71 16649223.66 37127654.15 33588337.01 39169621.25 34919846.5 32690998.96 32314165.13 881725.7745 666388.8485 912691.9019 221635.0366 14418672.86 12460072.59 13805837.49 14100043.75
3-Benzoyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazin-4-one 8703728.937 7606015.658 6621232.555 7423374.446 6739339.342 6533338.769 6227060.363 6400192.422 7337716.084 5454770.578 7130744.355 7372365.51 38456652.33 35589470.81 8264875.61 8951625.091 28046814.24 25413695.67 4949206.152 6254764.049 6766679.749 5863776.542 7434099.566 5104133.886 6238303.232 4660973.748 4880895.894 3902085.199 6604812.315 5061720.272 29708.18203 28328.44609 28505.02655 26144.07578 13275893.68 12009229.75 12891608.11 12980079.8
Val-lys 35591767.78 24136879.05 24248956.07 12294315.62 15558846.96 13008285.68 9594368.814 6241347.356 8485881.435 5104158.921 9217493.447 7754442.257 8763082.175 6966815.458 7792863.409 8650973.848 7711278.974 6171973.453 7088316.928 6321398.151 6980843.373 5961827.561 11780777.11 7305051.082 8109143.916 5181108.238 10453170.69 8262248.716 12860597.3 9712661.154 46963.72772 28941.27012 46588.49468 31012.69707 7569789.509 12828169.82 6544537.341 9556815.776
Acetoacetanilide 3892492.176 3904821.295 1536453.238 1549920.712 1616520.131 1322953.533 2674019.681 1904615.113 6352208.65 3878082.674 1293923.732 1165753.392 1032592.144 909573.1148 850479.3068 933584.057 1807325.072 1669221.883 1102570.519 848839.8418 28304503.82 27028954.68 24216513.12 18530432.05 37774738.45 29557519.89 34203585.18 26551932.12 32450777.04 26340617.01 30610.75736 59912.70361 40444.30791 31049.67951 5862885.005 6052624.217 6079264.52 5845488.757
3-Hydroxytridecanoic acid 28327764.73 25844854.4 34186568.41 32914238.12 38894037.42 29867629.18 11028732.83 10658509.16 26236088.17 25025218.93 17288187.84 16883404.64 16369959.93 15028961.6 14891503.61 14771726.1 10568914.39 11270414 14851711.8 16092431.1 9170065.891 8530435.575 12289743.68 10235688.74 34077811.34 26083246.8 38183645.66 32503629.44 10753352.4 9523685.724 8306872.442 8724420.501 9295901.78 2309463.686 18563523.56 17197100.15 19315755.41 17851837.71
3-Buten-1-amine 26494979.9 16136578.66 15056394.28 11886888.16 18253628.01 20649133.48 13880751.04 11442498.25 9752787.022 7495812.175 30154351.73 34333204.61 35059855.13 34838216.28 34389673.85 35225395.56 22256691.46 24706187.34 36233247.76 33241997.87 21564291.8 19256148.1 10071163.31 8236281.334 12674478.97 8971346.95 24897210.21 29106874.57 16588370.27 13644741.01 911348.6067 483111.0378 2001019.516 3826389.958 23565520.01 22004501.99 22418001.94 23368434.06
EJ4025000 13114803.12 10557327.13 6917839.559 5209534.905 9687227.428 8378229.981 16514118.02 11470840.6 14761016.91 9686608.913 30429541.98 26015548.47 25705108.69 20931500.1 16002908.12 13285636.97 15059322.97 12305225.03 14850949.65 13766219.51 24657598.46 20115981.41 14834930.52 11309260.7 19163223.34 12359335.75 36165279.31 32880330.54 27245980.68 17312846.8 27274.13588 27715.10203 32947.088 74126.21912 3740409.953 3862626.579 3948243.333 3703156.602
N,N-Bis(2-hydroxyethyl)formamide 31989502.59 28274229.65 3000763.527 2055515.769 19633271.05 10596177.54 4763586.396 4748208.644 3483483.431 2794040.501 18864187.52 18404022.04 27629089.53 24470404.71 5933060.259 6161123.647 7815130.407 8725786.597 5840212.62 4606910.795 9317937.66 8491023.02 7580427.97 7331689.314 35188511.44 21129626.61 35350328.09 31591126.61 26622217.39 24271057.4 106106.9469 101281.0475 35888.04197 82332.33433 15027831.05 12419058.04 12409340.13 14684293.83
NP-020014 28536447.69 26102964.9 26742258.15 26332235.91 34689615.69 30460900.67 8702116.778 8224164.324 26758485.53 24059839.14 19433621.51 19538985.51 16924776.24 13781443.36 12181360.96 13614521.77 10391061.06 8836407.51 12426127.44 14506347.55 7985265.909 7317822.616 7414248.435 6713014.176 32194599.94 28624389.01 35990212.41 32350888.19 8122084.127 8352507.14 3551817.442 3395674.832 3677562.693 1031125.968 15981473.59 14014737.2 16311998.08 15247849.03
n-Ribosylhistidine 39665099.72 40941741.65 14923228.09 27749618.62 16017103.99 6404067.944 3246045.292 3982307.99 6049817.593 3191991.492 9177374.278 7076300.681 16581579.11 8006975.311 6617067.5 5584927.037 5280314.807 3017746.515 6390919.108 5572524.785 14617756.35 10718661.71 7948657.6 6231333.621 7371348.488 3074921.117 26017877.16 13906608.25 15130742.88 5659891.068 42108.41874 33847.95483 30167.49134 24661.94952 9282131.86 7359568.502 8219638.466 8753647.496
Imidazoleacetic acid 15019155.61 17520623.4 11221776.49 11426933.95 10867442.68 7381790.081 2407465.975 1759581.705 5719656.788 3256199 2860156.867 2772125.801 3891666.657 3532464.154 4372704.781 3820910.995 1850083.508 1594161.312 6614252.776 6319428.533 5964489.059 5140037.963 8398899.399 6270970.57 25544324.44 19482922.12 8731281.222 7217561.153 37417758.02 31197013.29 23893.3271 25358.0829 25696.33421 25660.17069 8708560.48 7812090.268 8367127.371 8561395.505
(2S)-2-Amino-8-hydroxyoctanoic acid 778702.1787 758304.374 490242.951 493563.182 1322292.394 1202742.249 902635.1175 916100.5396 340930.5639 249552.7606 467386.2319 342275.4912 8567544.429 7090809.312 563703.9648 692179.493 7896809.95 216440.6085 5543352.303 5125067.613 20794479.25 20243904.52 17194926.28 14077798.57 10323741.14 9542905.416 14050730.57 11858368.38 37417212.21 32794311.68 20585.58145 22239.73471 31839.4092 39991.86159 6128062.057 6412165.274 7172312.471 5793478.019
NP-001346 29646289.94 37551303.49 19480062.34 19034484.66 13906245.03 13170434.29 13335216 14423663.48 18249731.7 16905387.89 25439773 24307330.18 37169023.29 35450486.74 22486103.87 20213217.9 19437488.77 22113530.64 22211577.32 24005955.71 20257745.98 20254076.11 17691753.26 16970146.4 16059716.44 14988285.56 19967426.35 21600133.83 18206115.37 18021727.84 269048.0193 225566.1193 178987.6768 46970.878 17151705.24 18826472.58 18589853.07 17409765.91
NP-011548 23934842 21492519.32 23739950.91 21336054.73 23937297.89 22680165.88 25361566.91 21626063.66 21762127.35 17685797.4 17814110.84 15045639.27 22333745.96 17086777.34 16357954.21 15942334.71 21196337.62 16052822.95 20527953.26 19996917.11 24937210.91 22794471.29 33791162.36 29572402.2 23092376.72 17672013.6 27848896.64 25450246.84 29168463.76 25739255.87 7278002.742 7740308.689 8180939.699 2109938.871 16855346.78 16036581.06 18196353.63 16110514.14
3-Ethylphenol 30833701.27 26530020.52 24682132.28 26722585.16 28562326.94 25563003.05 32423821.12 31814724.39 35047652.51 30430042.05 32173692.15 28984694.7 29019071.53 25034392.71 25583175.76 26248242.7 29610147.91 28537763.6 29790272.09 23399012.29 25746490.67 23512200.7 27747357.97 26358677.27 29365104.77 26916238.13 31885402.08 30159358.35 19842638.09 17504204.93 16086305.01 14949837.75 15297066.68 3461309.883 29293740.24 28522838.85 27658693.87 29636821.48
3165 28042201.91 24878661.92 27734421.41 27365063.34 29107198.36 26117351.84 27332989.62 23649864.42 30420228.79 25306256.44 31667914.02 29869362.97 27286456.22 26044284.98 28258337.4 27797704.75 26748462.37 23859657.83 28255045.09 26925463.29 28029448.71 24412155.48 23680671.15 20489368.24 30728840.69 25656971.85 33543815.04 29269918.88 27692973.89 25650596.37 15814793.36 14080818.21 15378597.8 3588373.95 21958496.79 21632102.89 21914956.18 21867037.16
Valylvaline 19413868.88 16547831.47 11212312.61 11904157.99 11724593.48 9495112.824 14868211.94 10898818.19 14697210.97 8794712.507 26030134.94 21889776.55 17778948.55 14774766.37 17354030.23 17210724.37 21343906.75 18210567.26 16847302.4 15414947.13 14113096.97 15076564.68 29222389.76 21865628.37 19206938.37 14656656.34 33478551.79 26280683.17 21006033.84 15770944.67 21148.99629 20759.13185 21155.0115 19997.58395 19214634.53 16998410.81 19699308.82 18316575.08
4-Acetamidobutanoic acid 17548548.68 18547531.3 6140718.518 6065511.836 12625801.31 11453701.88 7688067.172 7053971.124 10636064.33 7817886.622 13952663.42 13597478.68 8006814.507 7228857.423 7904755.899 8072744.977 6508493.766 5533837.896 9026396.078 7997093.437 30184658.01 27250542.15 20852857.61 16829348.97 19194387.48 14552525.56 29644580.68 25055321.53 34880147.39 28169524.46 57184.24961 43472.23739 34489.56441 148791.3558 12958626.11 13158318.39 14074649.02 12607750.37
2-Arachidonoyl glycerol 12638941.36 10683862.79 9763411.51 7109048.441 6526423.765 6064944.551 10141824.04 8428434.638 17171870.56 12769044.84 9142982.913 8924839.119 7991822.394 6858610.847 22998893.47 21144547.54 10942413.84 10197485.68 8874401.931 8605442.175 14397879.33 8555570.43 5496906.629 5018559.586 16836728.92 13587004.65 14594882.88 14806984.32 31965468.61 22208896.22 524084.1644 952402.1428 1096817.37 303873.682 10979998.39 10265565.07 11260758.49 10645681.88
Pyridoxamine 18634413.57 17789035.92 5492112.144 5091503.125 13207802.72 10762257.15 19399772.43 17600934.9 16558439.63 12221422.37 16383364.99 13324210.49 20782026.47 17650065.34 16867217.68 14459402.54 6857551.922 6626807.874 16043538.89 13551650.92 29379050.94 26770121.25 12980182.85 9008574.29 19170701.39 15748260.67 29172496.22 21986865.68 30642304.59 21148352.73 34753.6504 26468.42441 29083.62216 51226.71347 14800949.03 11704830.42 10813609.32 15622539.97
Tyramine 1112289.921 1080021.9 1248656.054 1279412.358 1288279.8 820357.3176 2587357.122 1633221.778 4177018.631 2611468.507 3124673.532 2528210.007 3453442.31 2719738.879 2164453.059 1716005.385 1560875.211 1421845.872 2384914.961 1780737.477 6245589.275 5662892.157 5220663.564 4008098.099 4641797.284 3439464.523 33401803.41 27312323.68 6618033.246 5289180.933 528415.7659 44711.67744 49032.5275 50738.92092 3013012.469 2341074.298 3035159.201 2817572.024
1-(5-Amino-5-carboxypentyl)-5-oxoproline 2906961.382 2859136.864 2324251.788 2012974.141 2215062.57 1909813.623 3524118.929 2657787.537 5050182.539 3790313.205 3193236.21 2573767.79 3796134.842 3165750.757 3350103.493 3529107.663 2391648.516 1824575.282 3483403.539 2825509.989 30092588.75 24963680.21 2295768.211 1689432.008 4004167.176 2827895.083 7561801.091 5593134.862 4355570.756 3444991.854 56973.77109 42670.27963 44745.66562 79193.53755 4920342.903 4107706.404 4387826.541 4893008.511
9-Oxohexadecanoic acid 14359069.76 14839142.42 13441745.52 14813972.39 17311886.9 18816253.59 20122350.28 17697837.08 21372137.44 17776223.52 12571092.81 11268613.79 16027177.17 15618662.03 17302427.56 16203092.37 16061270.29 14479336.63 27324912.91 27514315.2 23034164.75 19966377.35 24220849.05 21938755.36 20355682.16 15065571.14 22015964.52 18240831.82 33926509.24 30184266.56 8136963.274 7522209.675 8379665.409 1886085.738 17393309.15 13848636.87 17123461.53 16390121.17
2-(Diethylamino)ethanol 31680960.34 30873790.92 10829733.13 11810081.02 11090559.65 9387475.808 4848134.044 4224851.123 10375046.1 6344979.674 18062623.01 15863975.16 17121710.94 13627302.95 13607436.35 13604144.04 11275247.59 9839788.553 15090443.73 13769800.86 5828466.167 4803183.177 6796571.196 4935443.571 10353909.63 9206396.565 11889131.9 12149009.85 7026201.14 5069093.856 1451398.018 1391317.224 1380693.777 2657360.9 6847532.861 8345562.247 7312669.05 7170210.287
a-Lactose 18732103.71 16898529.2 4754135.077 5259908.108 3144634.425 2763062.132 9531678.99 7456536.366 17166009.66 12709114.33 2013970.212 1780016.232 7496838.262 7082048.511 3958693.528 4030131.825 3329505.415 2576361.891 6066872.969 5232204.782 8384351.616 7489562.459 25896647.39 20742486.69 11797408.82 8785968.729 32215938.63 28547472.75 9153810.721 7161871.032 47875.09196 100657.2013 85025.57377 33836.56755 10210334 10189021.17 10597552.19 10072066.42
1,4-Nonanediol diacetate 29584647.93 26956437.9 25364256.84 23564128.19 29203273.21 27723677.36 10699129.76 9724034.868 26872262.03 23844398.55 21191406.9 19316335.59 22058472.7 20220637.49 17987748.73 16684435.81 10639428.7 10809578.83 18000266.62 18144328.55 7723083.692 7129306.005 8136990.124 7475518.68 30708213.93 28017180.96 31806527.68 31692588.51 10385288.88 8937940.772 4593335.908 3804606.133 3775007.347 844900.1856 17440079.95 15725881.09 17982366.27 16707691.46
(+)-syringaresinol 23676669.47 21684688.7 25929815.72 24430170.49 24668769.67 19719051.49 31979417.24 26413670.56 27058559.61 21869720.93 21435550.49 21190003.06 20256933.21 19654877.37 23400980 21790426.85 23087436 20980690.33 21089579.91 20802365.16 27926955.4 23438237.69 19338272.69 19364260.64 29507420.69 23869353.58 27623715.18 24469647.89 30557091.55 24151561.09 6349882.698 3972849.756 9239665.048 1373790.385 23630004.07 22138750.01 24548157.95 22822606.98
Norketamine 7135203.724 16886155.61 14628594.47 14666260.13 3980188.526 3325791.022 27420442.37 21098387.53 11058983.71 8535355.539 5031612.746 4308958.826 8186438.564 6957069.635 7423280.031 7001510.413 3015022.372 9136340.957 6929958.451 6011438.028 7669856.768 6727973.811 10571240.14 7684362.662 10769227.86 7976482.073 9535541.961 7680826.103 8688916.828 6526760.901 10538401.76 11284169.26 10630965.42 22774.32192 8591371.767 11026019.25 10399183.19 9161914.611
N-Acetyl-L-carnosine 5875627.696 5022727.991 5032064.541 5592156.399 6848694.979 4625099.51 4017872.457 3403983.029 5077386.344 3222720.704 5400769.519 4087472.929 2782626.327 2817437.141 4105509.957 4235186.488 2486146.161 1896669.143 3439306.354 3309540.738 10023467.95 8908164.845 11100357.51 8952639.721 9402378.375 6664621.896 30579763.53 24243026.45 25315542.67 19807163.56 51587.91463 45232.7915 40915.13143 37508.20548 8761258.648 7880675.523 7210465.754 8856096.424
N,N-Dihydroxy-L-tryptophan 1709731.664 2118475.779 1610988.043 1376026.655 1035704.699 1203270.83 1104268.518 1528596.101 1679800.666 1598189.998 1652042.093 2246396.645 2208838.277 2789700.007 1119775.875 1197969.701 2710079.872 3318505.088 789019.6491 1311235.068 5271512.105 4963195.309 4121651.865 3321802.354 1887949.217 1630339.239 29898954.98 22957146.36 2217510.632 2151043.01 77313.72152 150490.8489 112705.7065 42342.53105 3157448.849 3223846.956 3037060.073 3216718.457
Ginkgotoxin 28594865.94 23211697.36 4335486.151 4206903.868 8334998.022 7495200.15 25851339.09 26407680.86 6335247.143 5473134.568 15463070.52 10799791.44 32044911.82 27857536.14 7225771.482 4868912.042 4721153.106 4188706.486 7724233.967 6251075.118 7825576.554 5826350.704 5008193.31 4127944.605 7001746.068 4856980.614 9289199.965 11827135.86 7996112.386 6502805.171 108184.3155 86955.0583 78753.54495 177021.5638 9230381.25 6628817.343 9890362.117 8105140.172
Purinol 14801857.31 9018519.266 16491134.61 7976186.981 21495240.7 13707336.96 8334712.938 8289353.124 8546452.437 8487158.755 16188269.92 17856928.28 14143174.54 15565583.75 469711.708 7500719.816 477840.1828 1290323.988 9064874.321 2036460.316 26809633.06 25203293.07 9306962.128 10841218.55 12288719.43 12724601.66 29090186.54 9526798.234 22160077.21 8200358.196 87458.31881 59800.44485 53401.89165 47075.72209 7544843.652 11251448.42 16820846.7 6518470.425
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl formate 19518956.93 16386832.33 14655770.1 14115877.26 16883585.31 15108949.51 12299769.78 10098965.55 17971140.95 15996853.36 27584355.02 23270787.13 25078718.68 24269451.07 18876252.13 17402823.5 13031250.06 12169699.69 21394490.95 18026997.43 8742190.796 8318185.056 9639783.406 8571453.27 17061803.23 15594537.76 17023052.94 16084919.43 10510544.87 8516910.368 7664792.826 6479576.867 7131964.137 1902122.333 17691943.48 16477505.22 17187903.41 17505451.75
4129939 5844084.74 5600834.703 5323946.371 5539920.109 10321876.93 8726436.787 10538779.79 8476407.198 12237718.16 8757327.374 26046731.5 25349707.09 27183165.13 23730909.32 27576383.79 27646932.14 21246100.75 17558522.58 24235975.43 21346016.6 7452143.826 6553765.97 7907803.494 7428584.827 9561696.977 6781662.192 10112747.16 8680070.569 12180582.15 9548495.649 80674.22354 41435.7302 201419.7612 42696.2563 16842095.33 15596789.07 17487169.5 16210870.67
4-Hydroxybenzaldehyde 15969499.84 15165240.59 9313372.906 9845258.573 10048090.58 7969652.014 11111883.66 9158355.458 21548596.18 14871309.15 15418457.09 13411543.14 13524923.64 12139284.68 11354456.14 11821922.65 10116091.66 8232106.427 11430644.58 9990344.513 25509387.15 21068938.31 16109792.94 11990976.09 17672024.61 13855600.9 28522627.81 24818001.28 25359010.6 19474724.12 29483.90216 26909.81279 25097.33029 23167.87611 13343011.5 12739840.7 11708624.27 13617335.24
Putrescine 22606056.74 13143984.36 12113527.18 8677949.679 13718037.71 16775621.52 9203889.62 8086177.122 5895520.508 6377631.054 4886111.528 25786555.93 27538736.49 29739472.28 26297150.85 26420084.39 17420300.31 18947381.68 26769600.47 22779178.34 18418420.41 17062614.41 7673872.03 6347765.212 9587751.1 6803660.243 17526006.71 23160756.17 12033593.43 9098650.391 251701.1606 1827361.998 1572039.953 2814210.276 18305544.92 12710392.18 16320147.38 16772171.13
Pivagabine 15520583.35 20994674.38 22524222.68 20070457.17 29711337.61 31991311.77 12324802.28 12433156.39 31258711.16 29934559.31 19621246.46 19907129.48 11536267.83 11429271.86 9117613.778 8600692.664 15358683.1 15025438.53 15180941.77 12244754.16 10165150.07 12570913.73 25576983.47 25611411.4 20764099.27 20574999.09 28090974.57 28794197.87 16540866.74 14769804.62 319629.5196 304174.325 373390.8316 270428.9492 11428231.37 10419353.26 11169211.77 11296565.17
PEG n13 8599126.612 22226191.83 2107197.187 2090697.238 4837155.43 4847687.56 23226877.45 23095341.21 11476779.06 7727747.395 5333809.597 5272435.107 8122044.483 7250080.338 5186313.344 5047611.211 4618201.056 5567541.787 11399217.34 10552547.11 13860193.28 10652825.27 9063046.141 6529202.546 10650640.02 7986474.022 18248345.87 16920774.25 31063304.5 24127171.25 41539.59769 45788.26154 51845.85603 46743.92279 7177855.827 8116242.738 8822541.42 6755895.452
Isobutyric acid 6080316.05 6109691.019 6809468.146 7321873.735 6715312.69 5587719.285 7883789.9 6679031.945 6776333.585 4877113.003 5510444.075 5462296.459 5535360.924 5184788.885 5903994.746 5841060.583 5992670.636 5184502.388 5541537.451 4998592.478 5117587.559 5009090.339 7027874.281 5094969.568 6136771.495 5142636.67 6363964.869 4996500.001 5206987.982 3745403.388 6379729.626 3296154.825 3618850.79 709960.3035 27519318.68 25839591.38 25754503.6 27576972.85
(2E)-3-(Carbamimidoylsulfanyl)acrylic acid 6857430.327 5390018.751 2369051.524 1836334.502 3304517.895 3701839.463 20334745.15 14584819.05 15322152.91 13393250.12 13347817.85 10238231.02 8931580.534 6952519.62 11155014.51 9065632.043 18994402.24 28057522.62 18781410.81 16364311.73 20102277.48 16699054.83 7466282.405 6486935.491 23593480.07 18057946.1 11369904.36 7631599.767 8418932.585 6378424.257 38141.74526 33289.94725 30360.73779 26458.73383 6408414.482 6240542.856 6169330.231 6405271.611
Propyl (9E)-12-hydroxy-9-octadecenoate 6440175.491 7295871.876 7728559.223 6135613.975 21651844.51 23181073.07 7644807.944 7243870.384 9317708.936 9114153.911 23959593.36 15088935.16 21089418.99 18084622.34 14694926.04 9867182.334 21620795.04 22546528.62 11063763.53 16868679.99 26742571.48 23138602.76 9019680.438 8322471.25 7696273.453 7854250.097 11185747.04 7651382.736 9983436.747 10205920.58 466749.8266 1606088.798 584757.4232 181186.9781 12302296.24 11639475.82 11369909.45 12434991.01
acetoacetic acid 15122889.55 14856048.28 25920144.03 22197367.75 19795492.06 23437716.56 28776153.71 28265736.56 27372543.11 27175250.41 16386517.89 17486405.38 18405302.62 19151620.02 21147073.56 19285204.93 21677647.93 21948236.28 22640914.54 20288607.29 15622863.25 15162781.66 13880237.5 13833797.65 18513023.67 18151453.99 18668693.88 19080222.34 15335404.19 13572251.14 89750.98677 89805.80761 94167.32199 92286.57862 20370062.61 20620375.86 20888146.34 20261540.78
L-Methionine sulfoxide 25765731.11 24538013.46 7570626.771 8189474.393 7625966.794 6329119.62 8846804.963 7133655.192 13310686.98 7187488.703 7742700.928 6932590.815 14814832.25 11306632.17 6074637.98 7996718.106 5240509.065 4403946.437 5096101.056 5131631.864 10008736.06 9510384.82 12349944.79 13817403.42 7177953.435 5141006.967 27581562.36 15317646.74 9119781.958 7491785.537 209433.8423 245776.3332 190323.5606 32067.61033 15131940.98 15035647.49 15802640.5 14917540.36
Spiroxamine 11055071.63 10032334.68 13017401.05 12771946.7 17656764.94 17524825.79 15435779.16 14367495.73 10397624.15 8734535.219 1556697.227 1533119.443 1663069.878 1671683.561 1649313.359 1067822.37 2900506.483 2724253.074 2250916.885 1446765.443 12676852.68 11403032.41 27334718.54 25589974.38 10999039.87 9387597.025 14297664.4 12542550.8 16558591.22 15512208.4 475752.283 573848.7705 646584.7922 270817.8258 5099141.078 4469371.899 5240163.049 4851824.671
pro-met 2853534.725 3062882.321 2555506.763 2142868.241 3434134.39 3589395.427 4993553.194 4097067.002 3975294.638 2888474.677 21986136.85 19713162.04 3175932.39 8882367.448 20336890.48 21039041.54 26795598.5 26595103.39 29108476.66 26582211.51 2964318.482 4010046.481 1895815.551 3846712.866 4952268.741 1787167.913 1041289.56 2248332.65 728959.8251 862495.7022 2474325.806 2077353.001 2182495.601 665063.9679 9384409.357 8708654.562 8311448.816 9601352.524
S-3-oxodecanoyl cysteamine 16045173.23 19283674.61 29175517.79 28176578.08 26117102.09 25319411.65 4866973.714 4350978.893 21188479.49 18514356.04 29994813.28 26791467.8 25258100.34 24112967.04 18813467.57 17490616.15 6551711.197 6633067.839 20822296.83 18108302.76 4790444.154 4988067.622 5178127.853 4575468.368 18223028.31 16463177.82 25680448.98 23838671.54 6709899.043 5522217.427 346958.1424 332724.3972 245866.8754 45641.78046 11137118.23 10871182.17 11888513.88 10840819.11
L(+)-Ornithine 28304564.76 23921958.76 5891641.534 4791172.261 2882645.663 2355182.975 1997332.125 1299024.917 1743232.115 1287920.776 5854304.202 3173593.665 4749482.445 2808556.218 3295167.817 3387685.357 2676383.925 1917218.301 2363010.57 1861476.533 3664221.627 2429089.649 4116705.859 2882190.161 3043153.289 1933822.761 3373611.559 2563472.342 4100858.487 2459627.394 36208.37448 40820.84334 32073.72062 32486.43397 5024856.162 5082769.212 4589206.552 5177616.613
8-Azabicyclo[3.2.1]octan-3-ol 19293088.73 15322844.74 22242292.52 6021407.683 9635756.555 9560993.248 28529009.82 3974859.005 34673399.01 10882062.79 18989870.6 17077272.27 19140675.81 17075542.11 25281076.07 23952613.88 25724344.54 20737410.21 31211025.22 7441315.88 20059668.66 16933786.25 21587850.88 2345271.493 9887688.059 8293177.39 11862894.25 10013891.68 30552855.08 3424533.315 594783.5258 680488.1998 1040700.1 436702.5162 18858296.23 21119046.91 30653172.13 12231982.62
3-Aminosalicylic acid 1176231.379 1006733.679 1415326.679 1352219.661 868740.339 654110.7582 1823641.412 1555402.248 12595486.34 11040428.94 20850264.24 18911268.55 15063527.67 14240537.24 11827796.08 13081413.28 1295665.571 1079131.335 22443546.22 21265950.32 27277636.75 27262637.94 1731249.13 1271346.07 1204486.254 838112.7555 3106407.339 2682071.799 1805816.36 1537043.283 216542.6116 192657.3869 136322.4501 54705.19799 7717373.038 7023435.278 7529754.248 7544168.684
Rimantadine 13449231.89 13119937.49 26896610.89 26403639.41 21814492.92 18814426.27 1893748.444 1961463.664 11123361.15 9411869.666 8733606.985 9167986.038 7729626.674 6874892.734 7377734.681 6552169.172 2037544.358 2066317.506 8234265.481 7742908.995 1598551.813 1486534.7 1392870.973 1351172.706 11454428.11 8879233.293 12891047.3 10947760.24 1211474.128 944049.3416 198443.5349 217371.6261 255903.6813 130266.7839 668564.6734 534247.8439 623725.8481 639010.1004
Carbocysteine 10560205.15 12833270.45 11828321.11 18199508.79 11056631.18 9603810.065 16646306.99 15428414.51 23242397.41 10708530.58 19724990.54 19196462.6 16434354.12 19781075.25 20916852.97 27082373.4 17079816.34 12183044.39 14553147.47 13219200.93 18173773.07 19241913.19 10743678.42 12446677.41 17695658.73 10808827.11 22341860.79 19973571.96 11091789.84 14606260.29 111010.7881 120386.3911 169530.8027 45997.60787 17120376.89 18090185.17 13423282 18520565.09
N-(2-Cyanoethyl)-L-glutamine 13963479.19 14708502.11 1712864.672 1457463.396 6961851.353 4946553.753 3304251.547 2016583.576 9391644.038 8994876.888 21714507.95 17473898.84 11828792.36 8761786.492 12933312.03 11796316.74 2729644.88 1717710.296 7979443.622 6559940.889 11914672.05 9876155.177 13670009.54 6176996.502 8880242.868 6809547.853 26935449.6 18991476.09 30750726.79 15907942.24 21252.86826 75095.30382 113961.6434 113998.2605 11123477.64 10448898.14 13064676.65 9956597.683
2,3-Dihydroxybutanamide 15559696.25 13127709.91 1781216.452 1626470.426 1469704.615 1657067.209 4515946.648 7819856.487 9512052.152 2692730.547 27270960.64 10544513.23 22957850.77 9685229.024 5126012.873 7190854.619 5455866.265 18020215.31 8063030.134 7952654.8 21371956.56 17295516.41 7793398.456 8043921.563 7806736.419 12012053.35 19004001.72 17624340.46 5305878.445 13762489.83 75415.16837 70809.47114 71585.05966 67585.41002 9287770.314 3203505.428 8912116.965 7340694.108
N-Nonanoylglycine 22243802.62 19551624.82 11501632.45 19379643.51 15958668.29 20286923.52 4821896.838 4030750.908 11072719.73 21765928.42 9886074.209 12704741.27 5824200.62 10732839.29 7705905.685 5466488.182 3847839.475 4304637.762 7957974.692 9990828.898 9401198.406 11402236.36 4390862.445 9416340.211 16264390.36 17461713.4 14359075.92 16554845.52 8128201.954 10277844.23 405144.7056 617256.8411 1025858.735 260712.8452 5987275.41 4555314.487 5474232.124 5928717.199
Tussilagine 1164216.87 1458642.661 284627.4598 392938.4709 225918.1443 262064.8842 851061.8421 290202.3614 458606.6068 208905.0831 164374.7 121439.2796 172344.0388 140602.5848 132792.9036 387373.9704 202705.6805 126967.1399 212078.0062 163161.9099 23500148.18 20260014.29 11368228.22 15241905.28 22045104.39 15867776.41 26597904.91 22354612.61 14470182.76 15893359.75 60357.00498 31543.8832 69366.27156 34321.08366 3393770.264 2865683.434 3152214.234 3333876.18
2595 25017903.91 21771279.89 18669369.07 17127757.67 21105593.54 21416527.09 5193655.576 4488419.643 23344292.29 17949951.65 19483268.56 16237231.24 18607212.74 17028110.99 14436234.92 12730046.88 6660826.13 5957337.894 14030093.85 13745640.94 3969213.95 3814438.838 3798448.005 3722484.244 24460300.61 20790722.93 26227922.52 25156289.17 4294633.36 4715241.123 1458761.632 1358781.824 1079436.149 349099.532 13999528.43 14264696.63 13326618.64 14313189.82
4-Sulfanyldihydro-3(2H)-furanone 6281163.392 5348308.147 3784709.257 3637753.91 6588810.229 5706913.785 4084198.417 2936310.725 6198821.88 4026759.715 10918938.17 9188134.966 7643219.916 6709126.368 7769599.198 7772947.555 3753366.217 3182143.064 6786600.872 6081546.649 15593587.93 11603696.21 8826597.335 7157191.096 14043060.48 9510911.041 20444961.44 17216897.35 25975323.94 21360936 56302.09257 53886.96971 54060.83497 49735.47458 7289604.092 6345115.765 6881655.153 7107014.654
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 13552221.01 12788837.42 1990804.298 2069814.392 3914403.709 1936843.457 10673037.98 7485892.648 17035572.02 8296152.249 12491314.76 10629052.75 11507298.95 9803858.152 7460515.521 7518162.013 2393661.997 2187876.412 9201874.277 9675828.73 16486355.51 13027391.78 3944330.082 2793642.098 8785267.994 5574204.439 26246926.1 18522614.07 22066620.66 15071975.05 26574.85437 233460.0984 331483.5276 403117.2961 7714309.478 7976903.395 8337617.166 7511255.899
Hypotaurocyamine 25601958.81 22052074.93 4825058.369 4863491.223 12919405.53 9532519.493 11236429 8348107.522 10119966.7 7123418.461 7646695.761 6297392.105 6718510.078 5310540.5 14926609.16 13731828.69 6967737.457 5148137.368 7590024.235 6880804.325 11523802.32 9714417.336 9868230.234 7764360.263 8461909.951 7135250.087 6897995.42 7303372.626 15261677.29 11190704.31 23519.59561 23700.13933 23643.43349 22473.72052 12910074.27 10831056.92 11735939.61 12613447.06
butalbital 26959028.52 21349213.2 2884228.342 2812686.453 5057084.257 4140541.137 22596473.49 23195868.72 1606043.368 1524061.927 11429768.13 7624846.663 26274861.49 22770661.41 3429504.176 2256708.76 2259597.385 2089652.388 4503430.326 3695955.486 1827124.972 1661901.836 1249108.868 979605.7877 1186840.26 918036.9187 2438951.644 3432056.203 1803736.722 1545195.067 30108.31384 25965.85968 83234.53465 47907.38452 5429065.687 3663641.894 6222551.687 4568807.74
PPG n4 15555673.6 14393934.19 3394217.995 3950887.923 3774303.856 3868433.57 3876333.238 4016687.122 4726476.36 4314673.139 4143685.227 4200832.831 4346412.677 4647058.53 3969246.834 4356112.271 3782269.975 3996897.566 25583536.42 23115063.44 4259924.051 4426959.752 4203301.087 4687793.819 5277236.348 4682298.849 5396139.167 4883585.169 3920076.802 4226675.943 3283228.635 3347182.139 4332454.223 976098.3177 7646490.859 7025108.145 5347393.041 8256656.096
Prostaglandin J2 13325673.43 14265898.69 8483910.391 7613879.335 8369946.575 7328845.125 21246925.5 17643899.6 17719013.64 14994620.5 13176889.72 12828637.64 13345026.41 12630692.78 9938403.929 9480453.001 10260242.02 7943184.48 9595313.59 9431528.766 18734945.61 11359606.86 14476105.8 12643639.69 13570564.99 10062542.03 22046278.52 19912331.15 25115761.89 18812591.12 900871.2077 766099.16 737787.4332 453586.0161 10273903.38 10360016.98 10551745.72 10207059.63
NPEO 2543141.832 2360222.153 2063201.788 1784256.612 1737677.358 1337817.886 981166.7805 951773.0203 860680.0002 645458.6585 1583681.102 1282688.885 5239346.036 4835455.629 2010191.913 1411780.799 1289714.377 1394891.266 940932.8939 879835.2907 23966924.42 20249658.14 2436532.599 2289076.966 1208400.247 1178873.518 1829046.071 1820063.603 2282137.416 2009389.52 253340.5979 555022.607 542411.6321 120231.394 1760035.861 1839639.828 2148377.547 1647956.345
Ketamine 25338499.3 20288160.71 525404.4505 570312.8604 541165.4843 680269.271 10042332.33 12498796.61 455173.675 398631.1654 651419.9266 581723.8562 1596616.525 1369445.803 3298548.105 3147453.251 1256454.496 1894016.834 1652406.007 1658398.793 625174.5192 580409.9802 529456.6078 449264.7865 465881.075 440739.7671 492827.1013 440642.3489 548928.5573 453777.4135 194574.8064 178154.8442 150897.2691 41882.20438 3334009.573 3406271.773 3292929.847 3371659.064
Valylproline 5985534.536 3711502.668 2260353.12 2683425.704 2608402.017 1778730.84 6181221.343 2725366.921 13207565.73 6157534.406 5354811.56 4387698.23 4813072.323 5818548.906 3209501.703 4155469.34 3133039.932 2663689.131 4355524.183 4072180.02 8772850.518 9392162.865 8293199.055 6261382.104 6409134.137 3312665.464 24498981.31 24410981.94 5737414.267 4716737.804 42038.4747 24813.89761 23793.84275 22382.22866 4673806.667 5174799.461 5901876.627 4459284.533
MFCD00025555 7061283.231 5956644.987 1275583.905 1612568.857 6731212.686 6540564.916 5102771.527 4528117.153 4037419.81 4462275.317 10548894.01 10760846.42 7809220.065 9393910.389 3755991.414 3967601.606 1483796.815 1269306.765 4248519.037 3590758.417 10294921.02 10086382.86 6069939.512 6708408.475 6131782.992 5913948.227 17133229.92 18335957.27 24221907.49 24386897.51 27502.06052 38450.22685 38459.64599 25315.99624 5622787.876 5854431.834 6292249.57 5475890.123
N~2~-Acetyl-L-ornithine 4767408.628 4851274.213 1545062.108 1971872.983 1712877.88 1151482.061 1721288.223 1471493.65 7351640.468 5882472.206 4721689.403 3452896.089 5105128.251 4862851.463 2655155.241 2078420.211 1273293.076 1179402.069 1007859.79 1080473.487 6029701.988 5236426.82 24532993.48 19445828.57 12868501.39 9057296.797 18288354.51 17217142.87 15235787.39 12510007.87 32952.45739 25215.6205 22588.19363 21712.86374 6678404.148 6192217.274 6826000.233 6465146.714
PEG n15 13957374.99 10987986.55 2954480.021 2402359.935 6470160.884 4797382.721 22696387.36 18249722.43 11683957.58 7858382.597 5033145.667 4538675.854 8712455.001 7930181.651 4986074.957 4808746.38 6301751.539 4832144.943 7115614.891 5836074.085 15961309.13 12709129.51 9323155.139 7769921.761 9168182.637 6462186.639 17760953.03 14359950.41 24975490.89 18703382.13 125107.5168 140151.655 153867.3056 77369.08507 7853347.046 8095231.421 8288837.933 7775657.886
Cys-pro 4038078.425 3920263.447 4475432.302 4072692.822 2950753.436 2974250.232 7714728.632 7362305.86 5666706.316 5379345.297 16436799.27 17000978.54 7625708.159 7471111.505 18750730.21 17392965.1 21936513.18 21440777.39 26323511.68 25133985.23 2819353.96 2381572.911 3668275.972 3332662.105 3235795.047 2911314.938 2560535.452 2451591.745 1336106.373 1694870.436 136818.8789 166073.3549 200379.8966 143116.329 5752443.467 5052451.309 5726792.543 5564385.843
Guanidinoethyl sulfonate 12218117.16 11418410.34 14168765.85 13218596.04 10775164.88 8347146.939 12100365.36 9996394.534 14224073.63 14251046.15 15205743.81 14818646.73 11844782.75 10409183.6 23813543.85 20915401.45 20288241.83 18623087.17 12968836.56 12706862.26 18252790.4 17859998.86 16846957.21 14228777.57 18419865.11 15582890.66 13465600.82 13247648.54 19735880.32 18898612.68 46129.75794 50127.13553 53348.33262 51877.57346 14010762.86 17950139.59 15039786.42 14841297.44
(2S)-2-Piperazinecarboxamide 11269791.52 8352138.946 5848299.751 5674213.568 7708416.815 8012857.009 6480935.631 4869635.262 9150384.006 6807534.696 13107035.24 12030995 19762332.75 17238005.15 11833066.74 11902074.56 11707207.42 10368253.55 12172262.27 10865002.92 20429094.08 18337998.81 17282067.84 14698903.68 15707823.71 11212525.69 16064172.07 16307804.22 16027570.2 13424573.62 57884.03587 76664.74417 100629.3563 65818.41647 21577616.29 18994851.22 22743119.05 20337435.99
4,6-Dimethyl-2(1H)-pyrimidinone 11114574.34 11502329.35 4347627.619 4169493.831 8536930.625 6471662.9 9012175.824 4200168.92 17458490.9 10915395.72 18523106.62 14979264.37 18796282.27 15889428.36 14140440.84 11407336.77 14283251.8 7915458.517 9954883.998 8596215.597 15127288.13 12311996.74 17148484.39 10017374.91 15517072.55 10834937.77 24409915.43 16726052.82 15927469.95 14369234.92 43103.17633 48520.94719 56912.33491 1046776.602 9490894.774 9558557.23 10375791.67 9099681.045
ala-cys 5064333.572 4539269.006 4571651.241 4296030.43 8146072.937 6991667.052 7280155.09 6270295.736 9592157.189 7186921.683 20432613.34 19075672.15 19891800.04 18709362.29 20410397.21 21253392.91 16653402.13 14753073.3 18141627.6 18007466.12 6120523.008 4780755.77 6828691.839 5906899.292 7581781.52 5463229.081 7700135.986 6986611.331 9370037.607 8139891.429 72102.92434 80953.40702 199709.7154 203883.0315 12631924.87 12335202.44 13244542.65 12275330.9
5-methylthioribose 4336629.938 4141023.365 7326978.487 6917964.313 5867785.559 5180937.717 9675918.203 7434191.057 10137048.62 7367344.274 6686585.374 6566345.336 7526875.379 6078091.105 6576140.454 5694497.221 8344684.062 7436408.469 8034887.382 7805427.329 8903176.917 8465134.958 9319447.209 7253540.069 12084642.14 8412505.912 23268902.27 18008730.81 15320811.83 12562778.1 38370.55749 40557.90522 42414.43152 40476.69587 7262528.378 6263614.729 6746479.034 7166303.55
S-Methyl-L-Cysteine-S-oxide 10189080.57 9481720.655 7860469.735 7225645.409 14749055.77 13055584.11 12153907.36 8869659.764 15817457.97 11227111.92 20294533.6 19663767.78 19366724.24 20727470.4 21399089.65 21216439.34 17715932.91 15082231.65 20193016.12 15976600.6 8758690.166 8374641.164 13884140.18 11865740.22 11206697.56 8284103.429 14132577.29 12331025.86 15499647.11 13607112.39 29361.62768 31112.75218 33034.67005 34690.49461 16162752.63 15020063.95 12555695.95 17305031.41
Carbutamide 5283119.783 3905553.512 6417442.277 8892546.558 10459330.77 12438958.4 5294592.853 6017988.089 8010539.178 4916616.333 4121478.233 3719626.035 6138248.942 6909545.881 12521513 11495858.24 7062813.824 5641887.878 7827397.316 6958387.453 7899466.532 8814310.184 21599373.3 18808796.86 9818179.324 6972444.745 5589326.345 4797264.268 21720821.57 15163404.11 25880.9775 28243.51842 32133.54465 34089.443 10522412.73 8644111.273 6720469.517 11737776.91
N6-Acetyl-L-lysine 19178235.69 16619540.41 8291018.475 7863161.128 8907942.568 7572367.11 12813231.69 9152035.385 9460675.128 6031338.41 9117954.004 7884103.406 14464924.11 13010408.43 11693976.44 11034606.68 7393878.145 6441145.34 8539248.247 7788607.373 14362580.6 11197552.54 14125086.7 10358769.29 12236855.51 9041688.889 17364899.86 14193284.4 22269706.51 16810229.02 42136.77263 21881.91492 21859.83478 44834.5694 14630757.68 12955279.38 14638334.32 14072313.36
Benzylideneacetone 20668521.91 18103987.2 2159004.582 2135309.706 1843332.581 1631198.52 2465727.856 1901024.845 2246677.811 2213566.163 1557278.025 1760590.906 2800258.19 3165786.711 1817153.458 1651253.971 3199011.007 2960492.997 1572606.094 1382362.924 2187724.622 1643946.288 2388522.64 2312491.508 2332746.262 1769324.845 1868395.706 2039455.152 2737435.535 2355478.89 734047.726 734413.333 691875.5763 135356.099 1440266.123 1646565.443 1495015.121 1479556.327
6-Oxo-pipecolinic acid 13432990.7 10613573.14 1925429.296 2227120.714 2572556.429 1877420.878 9098574.798 5910733.525 10488130.53 5293246.528 19145531.39 14620361.63 18719086.85 16141872.23 10222039.18 10218228.87 7052183.055 15552744.32 11491782.02 10178626.7 17657291.61 15047353.23 6191487.722 6281502.419 12007377.09 8484733.727 22064625.4 16006932.74 19072189.38 13730346.84 88763.73768 50160.97939 124926.1643 147675.052 5767965.483 5372033.242 5632856.017 5686565.139
N-Ethylglycine 11680857.95 10619540.92 4393123.379 3208772.262 11966550.06 10896573.88 5664561.734 5299343.234 7165375.915 6810478.348 19298744.04 15204370.05 12087947.81 9937759.39 10384286.22 9381636.54 4663723.57 4051971.763 6682814.349 6395078.631 8999831.666 7411149.404 9132562.682 7892561.968 7330143.72 6669376.538 13252254.59 8228737.099 16780945.42 13056409.44 22030.77697 334779.0976 422028.4397 597855.0308 9450132.544 9878174.966 10481483 9124816.129
4-Isobutyl-2,6-dimethyl-1,3,5-dithiazinane 9817242.891 8980040.386 1616613.851 1545809.899 2569567.752 2044021.563 3533996.978 2700336.224 5844101.837 3423830.408 5529433.886 4828104.938 7956627 7385613.722 4902925.43 5044671.559 4060984.819 3408591.478 4413138.533 4553849.241 19087732.26 16575142.52 3508873.137 2967602.774 3872451.106 2790862.444 5812474.135 4623898.081 6566309.957 4886253.648 87766.74127 97518.98202 107505.3639 201902.5081 10066678.06 8147008.693 9514290.159 9783386.98
S-OXY CYSTEINE 13939168.56 8748190.639 12979997.89 13877944.98 19207687.44 18122018.39 11948347.21 9791693 13889261.75 9509328.474 14214355.53 13455082.82 12043417.1 10185740.51 13102592.9 13510152.67 10083729.34 8669538.058 12764570.99 11369980.68 16946548.06 14702477.77 21085307.71 14881785.24 16287558.17 12073047.4 14638085.51 12172723.21 18860237.36 15438379 47108.27684 43716.3208 41049.43691 34423.47185 20390396.3 20219062.65 20095434.94 20417465.24
NP-017152 9532614.418 4936962.137 14408055.02 14569614.09 4359293.224 4390255.084 8070609.487 3114228.046 8705448.833 6261498.529 462936.0174 115340.3214 117798.479 166196.1089 321940.5879 140261.3097 404769.4842 507099.6222 1001903.522 122342.6668 8905589.98 6590074.048 22050411.45 16200307.23 6335154.641 6220604.925 5875829.171 5542991.678 10896835.19 7790276.682 176953.5494 594500.7991 87911.87362 143946.8574 2391521.567 1464323.948 2340099.326 2076270.605
3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(4-methylpentanoyl)-2-cyclopenten-1-one 11609989.22 10275502.35 10805315.71 9502468.167 12160449.92 11642764.78 20621845.19 19692990.19 25204605.09 13304831.86 1177382.799 1468841.032 1684416.976 1432854.159 933613.7676 643673.6299 1464946.645 1406681.848 869722.5038 1421342.406 17362123.5 15972095.82 9538889.038 10465315.33 16042644.02 15781083.47 17840080.31 17107322.16 23194457.02 19395147.46 470801.6801 336897.3856 456896.8247 253882.3587 7429535.363 6169162.748 6386205.46 7565554.562
Bethanidine 3934572.477 4140511.766 2654214.978 2821125.75 4342223.721 3661273.762 10941147.75 8488108.18 3247699.448 2476327.399 8860493.807 8029328.554 7820634.828 6745641.193 1749940.268 2009151.728 1548366.828 1343772.254 21742739.32 19813265.31 16450166.32 14702147.72 12240643.11 9571848.082 13001688.44 9394248.528 20360582.69 16744248.58 10675983.08 8385441.848 37094.89087 37820.17766 45911.89833 36839.90949 5045728.477 5162084.889 5387030.519 4963341.377
11-Nitro-1-undecene 13128780.98 10324393.87 7554577.205 7335217.155 9230081.615 8358714.436 4330201.862 3626506.192 10008938.71 8743834.148 20232493.96 16113863.63 17166116.58 17959342.77 11720898.5 10800064.75 6542667.966 5368464.183 14092358.93 11340848.75 3181956.591 2922060.492 2648122.615 2166973.739 9757051.38 8938844.268 9469567.095 9002200.609 3241564.605 2561311.364 2130117.719 1806374.647 2028511.462 452445.8883 9846236.406 9418239.919 9850591.913 9707892.018
2-Amino-3-methoxybenzoic acid 8255919.369 8282067.293 3410721.154 4771105.845 5426694.342 3844137.631 15363104.12 10297379.45 12171787.35 9431910.808 14850158.05 7214888.027 14891176.55 18973856.17 9245914.537 9336645.046 9349690.636 6855476.755 9550708.812 7591265.285 4458053.474 7873344.884 7507308.023 5512812.772 13962983.23 8639989.805 10591463.46 9580553.662 12181626.66 11305311.13 55705.42638 62505.1689 65517.98335 84414.81629 7426111.182 6392284.435 6128586.809 7692413.783
5(S)-HpEPE 7375903.21 6311034.431 2336673.185 1888970.656 2611932.175 2362862.709 8364765.089 5837526.384 8150757.605 6110971.644 9701787.227 8360880.7 9591642.129 8682775.025 8422421.034 8479884.576 6080754.707 6241916.107 4900779.112 6024623.501 9885093.282 9861390.515 7646223.887 7473249.202 8423407.48 7301388.178 16596719.99 16242897.4 21746677.35 15871457.38 241685.7797 277310.0186 307952.9703 202232.9321 6951340.607 5861434.641 6746286.26 6687713.05
Alvameline 17820055.7 10660076.58 877924.1056 668152.6442 326325.4935 159658.1446 2434687.281 2400326.804 2958173.43 2392503.464 1407529.019 1241790.101 2860418.819 2617546.567 572902.091 506686.0028 2407152.206 2580035.94 1089828.182 968962.7019 1895353.206 1733425.494 8543970.186 7800151.394 221683.7069 119021.2338 1180510.688 1017560.734 6871446.921 5980739.654 25862.08718 36065.00595 40237.22493 29562.31066 892430.4997 779557.2671 932134.5996 844325.8711
Styrene 2209696.248 2391585.21 3279516.705 2449797.082 2177987.883 2075512.099 2626328.083 1839711.035 6465296.573 5559750.26 4479956.228 3947952.042 4580173.878 3953507.477 3917339.065 4082842.376 2858895.989 2376864.237 4066886.02 3709069.702 8148398.337 7349215.864 6681223.707 5225935.605 5973936.24 4780195.138 20655493.38 17573424.63 8513305.501 6670805.882 4041952.12 56155.39225 8105462.203 60644.48333 3783969.873 3665500.661 3951731.375 3679802.017
4-Hydroxyprolylleucine 5793451.379 4673592.048 4213114.581 3851080.838 5332884.581 4184815.806 6847622.928 4414317.559 6144238.145 4406946.243 7654368.004 7205300.787 8218811.381 6614182.031 7130925.316 7218260.909 4952261.273 4209577.811 7274452.182 6630222.834 13336220.84 10214405.88 9890027.903 7018747.554 11401989.67 8484128.576 19748578.48 15410506.06 21284387.94 16880809.42 90472.97534 73453.19158 81220.00215 116880.96 6740333.874 6678217.54 7245376.927 6531492.963
2-(2-Ethoxyethoxy)ethanol 4162950.207 3748024.185 5612528.413 4936236.434 3821903.679 3188329.497 18081964.55 15256603.04 3714902.509 2799234.885 2540668.703 2632277.191 2307461.184 2130961.659 5240907.855 6149823.164 3030121.157 2345968.218 3151670.4 2439555.965 8778575.116 8151393.612 3940841.686 4041387.324 2503056.571 2295443.258 6288234.836 6156100.336 3401267.541 3299729.879 3070132.087 3209332.656 4538981.951 1029097.834 18000322.22 16612464.33 15414804.11 18636178.46
Aceglutamide 14959784.47 14334185.62 13839196.6 15574802.33 9442973.341 8363616.544 9818780.136 6990327.739 6767365.098 3378624.42 9984931.033 7751086.103 7762440.822 6681156.445 4309983.113 4940423.388 5036385.853 4401971.242 4909707.651 4361462.433 12024391.5 9340930.501 16817861.77 10483375.67 9035962.252 6213339.143 12022351.72 10017127.59 18673992.21 13313353.6 41057.00743 36138.04379 33486.10016 29677.87341 14508060.87 13133627.85 12638087.23 14535440.18
4-Indolecarbaldehyde 8016716.391 8261010.714 7898544.961 8138456.307 8004809.834 7067850.139 9302892.728 10095422.38 14499812.13 13318256.84 7750828.339 9300280.691 9156434.033 9319280.599 7928157.397 5489368.081 8276140.74 7519186.925 6097888.845 8184877.153 10826754.8 11799416.39 9195412.969 7308852.871 11974018.07 10870168.72 19929218.35 16256387.28 13527699.36 12699287.25 31233.45248 31325.12532 31256.98493 31105.9161 9867937.363 9829321.115 9769764.442 9890110.078
3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl}-2,5-dihydrofuran-2-one 7673840.292 7155793.73 1221998.483 1371901.329 2419449.782 2198568.951 6910053.533 5859767.63 5040287.626 3792292.655 8001764.298 7184912.156 7969624.057 7234131.088 8372733.943 8542085.195 6040115.815 5260439.758 3875526.573 3429531.581 9803584.433 8271553.663 7312589.552 7029461.229 7893410.696 6307758.763 12698044.01 12136812.89 20399960.93 19227095.83 264423.7193 321799.8271 317379.8523 218253.4883 5838902.087 5365619.573 5211161.423 5917313.378
L-(+)-norleucine 328100.0689 312765.4399 225940.5815 5045996.937 318288.0008 4933969.563 666208.1447 324356.8051 719924.1374 620126.8812 609594.6563 545573.8865 1055565.253 744649.5768 2077711.414 1949584.69 1287951.59 1434486.477 1914122.171 742527.1605 15768531.86 14111952.85 5439209.145 3977373.927 6424632.049 4852272.395 3750661.588 2565742.864 3168291.423 3137249.216 314299.1302 599258.8342 164391.5754 1395989.595 2904520.431 2957047.73 2831801.122 2955383.8
(+)-castanospermine 13685545.04 12550722.47 11478231.94 10748182.63 11576094.23 10622308.6 14030773.26 11538161.09 14711204.04 11168814.86 9471953.813 6812667.762 12477308.77 10890068.87 14225425.06 12167374.17 8371982.997 7066910.866 13079710.38 11883390.77 15751484.46 13935732.12 13646282.16 12016965.87 13827648.97 10626806.96 18993169.47 16550526.18 17292188.1 14688361.84 185935.5866 111069.9819 55221.78574 156627.1866 13092349.43 13931625.23 14345795.5 13087030.65
Guanine 4827832.077 4230971.19 7215432.917 6343899.725 9256896.269 9101314.458 11293094.11 12170808.68 1167841.701 1329355.157 8918593.204 9319115.808 5780664.931 7194312.22 11221341.6 7098037.968 6030436.607 5562448.991 7485837.483 6975229.351 13693382.12 13600887.62 14738995.28 10653870.92 10738203.82 9481677.053 19436967.8 15937030.02 7374679.58 11051094.28 81168.36261 91139.13408 119750.9067 44312.76748 7668657.323 5962810.389 7307905.154 7321122.284
pentetrazol 10502089.71 8516280.072 5466734.667 5697381.932 6785107.63 5235407.424 10800333.96 8001362.419 12198093.77 8014537.397 14698624.67 13068273.08 16635310.95 14639572.57 13191910.45 12964436.86 9525557.334 8167630.044 13344359.79 12037392.02 16601840.27 12873081.29 9560087.844 7107570.943 13557483.03 8560143.831 19131678.32 12272753.45 17931048.72 13254096.96 34502.25954 36331.33419 36047.56655 35568.09423 15645459.27 13895721.21 15988453.48 14964638.1
(4E)-2-Amino-3-oxo-4-nonenoic acid 10604558.49 12386532.77 11521471.71 11527408.99 8882089.843 12797115.19 16075963.71 13053650.28 16640301.61 15687279.81 15257789.41 13598448.95 15811697.43 14421244.18 13445028.81 14485094.38 13993267.72 7946879.74 13899203.28 12257809.16 17881961.31 17264053.1 14514780.18 14832620.3 16493343.55 15235952.35 18439394.7 16162978.52 18204215.06 18822300.63 8115024.412 6600587.359 7549348.653 1651052.316 16034192.89 8294627.631 15292716.82 13903825.99
1-Hexadecanoylpyrrolidine 3344019.909 3066807.168 8311118.029 6958904.435 2831437.052 2360434.524 13492309.25 12524010.34 9891263.071 7725331.975 13213469.62 12389134.84 17894013.48 16278938.26 8735237.111 8734187.174 6845163.098 6216405.83 18227584.85 17136169.75 4888614.858 4635837.835 5125844.04 4884210.133 2656995.222 2204599.408 1540212.237 1570541.561 3581818.634 3315782.762 277639.3125 451183.0132 416577.3373 110371.3349 6258857.449 5819775.242 6477023.097 6039773.54
afegostat 263111.9474 386116.43 600057.7505 603849.6192 611773.475 474050.7721 725209.8375 593221.4647 494065.5037 367088.6459 687052.2318 655854.2303 750723.06 716914.1037 555395.6685 584309.566 918309.059 788108.3252 720973.9964 626718.1214 17545755.27 15313841.88 4572055.614 3977758.266 10171370.33 8310294.011 18596542.94 16619831.75 1468747.553 1194061.596 70149.72038 67914.21097 78145.2734 48189.26563 3890141.772 3886346.927 4047697.193 3836153.267
Prostaglandin E2 7382298.865 6876116.695 7149908.477 6236193.432 7253856.055 5722543.012 18869006.97 16983913.52 16041133.94 13778845.39 8667069.086 9729215.795 8492049.201 7725820.076 6971712.918 7103265.866 5149040.391 4364402.869 7726515.891 6603171.749 15318696.35 13484052.39 8544155.116 7896622.951 11247416.98 10237818.2 18081149.17 16821630.5 12686125.51 10456318.47 239930.517 280092.9417 289066.3509 153431.1119 7244195.814 6644299.758 7313317.316 7025606.397
Bis(3,5,5-trimethylhexyl) phthalate 2643861.958 1863164.291 1765055.7 697195.1245 18538833.97 16201786.5 1420667.077 1537187.209 2719572.891 3028003.185 11007175.65 9252073.339 8643656.042 6578425.441 2661041.445 2866641.609 7513452.683 6448020.396 3932767.697 6102176.39 17549086.89 16146903.28 5107144.151 4793947.011 1504010.026 1388243.626 3352026.729 3314511.516 2870986.269 3070649.055 270855.1904 1421238.186 318449.4202 104706.673 4004191.677 4061157.083 3586076.62 4164964.02
ACETYL PROLINE 11130925.32 2276150.693 9501660.428 9106699.274 18392719.53 15276590.4 8752844.614 6608433.598 1478895.748 9184499.267 10834092.5 1649748.817 10391207.21 3001603.597 12774518.48 12829247.87 7947595.364 7435554.989 1880331.541 8818420.818 3096604.795 2704234.149 16208932.57 13293746.92 12317040.01 9347343.766 15007272.05 12725195.6 18884518.7 16238898.88 80091.43899 84163.75653 31284.84206 31199.64307 4853232.213 5411812.507 4826619.866 5041651.75
(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) 19649397.91 15544596.33 5197614.686 4716977.846 5433500.658 4433090.956 1408826.259 1172252.521 1538916.364 917817.8524 3997683.423 3543801.98 3086550.195 2958969.074 2415856.117 2278318.89 1479543.459 1329301.064 1435009.842 1425191.251 3899078.814 3266174.923 6797103.109 5140017.375 3458788.603 2652787.304 3468614.432 3513145.378 6068078.784 5301248.664 28262.34888 24643.80519 22882.91177 19720.3294 5694738.058 3907383.289 5062002.066 5189532.099
(Dimethylamino)acetaldehyde 1591135.276 1363750.082 1982343.683 2881860.966 1759348.234 1476557.734 2216839.511 1185726.951 2519832.732 1277167.059 2486668.799 2696444.834 2105780.154 1478834.683 2237496.85 2310188.463 2486911.907 1575896.695 2508029.191 2205715.484 10666684.38 7857670.914 16954486.9 11522989.25 2424943.639 1526308.974 9563532.626 6298160.559 14692618.69 13030610.91 1792789.926 4113324.07 3704450.936 49196.50271 5996229.634 7327672.365 5772663.7 6438830.533
1,2,3,4-Tetramethyl-1,3-cyclopentadiene 15188940.01 13439424.57 13853930.2 13280761.55 15349141.93 14093047.6 12015125.88 10960330.4 17379649.89 14719416.55 14744675.23 13777535.64 13999567.74 11377270.45 11809989.87 12065423.04 11647033.99 10055265.1 12317961.83 12141309.86 10419235.97 9009967.064 10606336 9240006.302 16809969.25 13159495.22 17646808.37 15564620.14 10999805.43 11846952.14 7226122.012 6328480.029 6317737.456 1401839.76 13684215.72 12057797.52 12867725.64 13480510.65
6-keto Prostaglandin F1? 4790330.528 4100314.594 9066457.105 7805949.612 9528902.722 6608335.523 14554733.06 17638650.05 8837752.77 9450832.451 7577771.502 7119276.212 8678073.973 5278133.297 9405805.07 9003855.647 6688664.379 6104945.362 10189876.75 9567453.414 14938633.22 13275312.08 6732315.83 5549436.814 8810737.192 9853073.975 9738261.208 8561097.396 5070176.327 4514895.614 181185.7483 100325.218 138816.0801 77522.02015 7096261.469 6543617.361 7542380.127 6761594.727
Papaverine 407377.6799 401418.4935 267713.9653 276331.5462 7664407.758 4069841.822 159303.4528 141000.9832 140996.0422 128704.8777 2467443.01 1247688.315 2541768.73 1767561.385 345991.4571 251887.865 1616744.398 1351208.629 1793624.594 1125955.525 2195349.453 1931293.048 265284.0739 196089.7647 190933.0088 179983.7727 16680568.28 14382880.98 223659.4498 187421.9809 528689.6007 156801.4769 74071.49235 30720.09441 672054.1399 1018874.095 1177875.059 782717.8064
N-(2-Methoxybenzoyl)glycine 2024138.164 1498667.119 3733346.132 3804402.133 1776158.755 1347918.396 12200696.95 10179923.44 1901655.377 1255134.622 2209222.079 1682053.408 8201200.734 6045150.672 3076014.668 3444128.714 3059364.638 2372044.599 1192236.095 1292032.811 4574985.918 3882774.82 6411462.628 5269572.57 7635552.656 5888813.962 17386155.35 12128480.1 8666022.908 6189310.738 28535.23443 29285.71204 28090.4121 24819.31421 4501961.101 4080729.898 4847680.435 4244845.379
3-Methylcyclohexanethiol 9334919.48 7364416.935 8168172.073 8425269.37 8327182.691 7310632.837 8374064.197 6866295.184 17861871.39 14906320.37 6852940.23 7363467.79 8227357.408 7437142.659 7414589.832 7498707.016 9700899.814 7674208.824 8143290.8 8252919.134 10812216.62 7889270.416 9388647.174 7510260.205 7352236.96 6595540.165 8185133.582 7230235.925 9196876.232 7758734.837 5258434.504 6081847.88 6523317.792 1695385.568 6392163.908 8277503.857 6571078.569 6933468.212
2-Oxindole 596313.5093 626294.5774 2530281.364 2240419.91 2669860.929 2104235.331 13927551.07 11058290.95 5863060.851 3349745.995 1029466.426 699717.8885 2660629.657 1917359.875 3140934.366 2792812.787 8280492.456 6346979.759 2284840.115 1517694.657 10542482.38 9233167.179 15654626.64 11214867.9 17165783.2 12064922.34 16634845.91 11889696.07 17640791.51 13909080.37 22354.82277 25459.32078 32551.43108 45294.30916 4836707.91 5147161.72 4952739.658 4876303.306
N-OLEOYL-4-AMINOBUTYRIC ACID 13566198.04 12133100.92 13324641.14 10419504.84 14836984.73 14376873 8009429.842 7389954.06 11599636.2 9092745.932 12144089.28 10000935.79 11617838.27 11757029.99 11391744.55 11083440.3 5762558.661 5638761.212 7300975.899 7321171.282 9852477.57 8508138.269 7816613.903 7471402.451 15868382.12 12540017.69 16944564.63 16957560.83 12947962.44 10589079.82 619652.4301 635828.0129 603557.1784 264442.6482 8477676.257 8016391.339 8814682.789 8209746.014
8-Hydroxyquinoline 466394.1347 491380.1671 399241.0374 412916.8969 539747.799 541541.4214 780215.3721 682626.5758 1671576.595 935793.0637 1223364.257 993454.0161 1674442.285 1222539.952 1175009.587 1098177.181 2310160.106 1416681.277 1271149.288 1228703.353 1180466.774 877842.0882 1089834.281 693840.9907 16943981.25 9453817.271 7770069.813 5830813.93 1605947.338 1067487.221 19159.43242 20303.24546 25237.11497 41310.14733 1580355.036 1393323.977 1582489.975 1532788.801
2-Isobutyl-3-methylpyrazine 298470.9842 341304.0414 221987.3685 340482.3028 348792.038 327938.5161 379187.2261 421185.7953 454406.0965 375599.7618 605883.5364 633834.6659 2030160.524 1745667.464 202923.8576 226906.0799 255743.8077 202167.7643 214724.9922 386522.7662 2621502.525 2256153.856 1604974.3 1168411.993 3502768.594 2493356.889 2778287.686 2161005.893 16979154.62 12997532.87 58670.71441 40029.6795 74323.22919 40644.78511 1705469.036 1651483.17 1925374.288 1611210.338
Benzoyl-y-tropeine 16585916.81 12080098.03 3114410.813 3506817.378 3675784.106 3679283.099 4422864.361 3988641.891 4375890.615 3880493.6 4778208.735 4983314.16 5566419.435 5095847.077 4894472.293 4322783.666 5027359.881 5429298.776 4029624.275 4742756.143 5160544.073 4752540.156 4051986.49 4175728.339 4496189.59 4199892.429 4496435.741 4265944.824 4759300.589 3988392.444 1872738.101 1408511.089 1621491.035 373275.5848 2539086.686 2473883.457 2933261.705 2385746.97
NP-002854 15514308.91 13919459.26 7422690.073 8064447.451 7498234.872 7803575.707 10795324.14 9658627.234 13541219.66 12256256.07 10885096.29 10946834.51 11404209.33 11160387.74 9347035.855 10641107.78 10689187.16 10507318.48 13401668.13 13168934.98 8892784.481 8667311.433 7456645.706 8072329.001 8551708.141 7838612.961 9833367.41 10144761.74 10477062.11 10038702.65 4580163.563 4292134.607 4837577.572 1306820.568 6939168.692 6951763.709 6847894.182 6979353.753
D-Alanyl-D-alanine 4222138.942 4155132.656 3729140.955 3636867.802 3630053.795 3016474.074 5274344.268 4633782.129 5665128.504 4446611.659 16431271.31 14718637.32 14621467.62 13861154.75 13149588.86 12111019.34 16584266.09 14391763.8 11899966.58 10980602.71 7736526.413 7081686.825 6119360.589 5481238.054 6226338.865 6141462.925 7179312.612 6615451.873 6780870.42 5711329.567 41147.94871 39856.65143 37879.51522 34890.7843 1464174.559 1594119.278 2008430.759 1339121.662
Phenethylamine 1701732.512 2063521.084 2058374.918 2099087.817 1916893.297 1978465.612 2113556.61 1236221.857 5422248.209 4730405.647 3451638.958 3415176.921 3644794.891 3096960.66 3257218.092 3285633.236 2351261.594 1866689.595 3465735.983 3247750.913 6483926.54 5836044.661 5311323.883 4255928.708 4818682.399 3871752.055 16783196.4 14438237.32 7268301.089 5430081.29 186811.2817 30703.20486 257980.8886 300870.8978 3142796.422 2957566.758 3314763.903 3014668.257
(+/-)11(12)-EET 7425414.291 5862458.03 4484063.883 3381571.942 5050984.624 4364228.777 8237107.125 6995442.241 7027939.682 6422437.735 12820362.06 11032194.16 11322835.72 10133626.18 10377061.1 9004817.868 5396273.596 5331555.79 9586341.545 8239837.159 11507195.25 9655423.873 8952196.42 8350609.819 9197087.505 7855616.574 15322469.54 14644613.65 15191644.09 13410747.07 711062.2174 355561.2309 728043.0404 124722.923 8971804.931 8712076.704 8696826.582 8952023.256
Metalaxyl 1386942.394 1182802.197 3704866.788 3504758.817 5817847.044 4956105.084 16830269.3 13377593.94 6425224.556 4380632.686 1343935.167 1181426.316 10512431.8 8937284.309 12070864.36 11131160.66 6690963.493 5453296.476 2613885.669 2695900.551 2006290.341 1868555.481 3455514.754 3063315.783 12571127.92 8984150.919 5753759.158 5238140.518 2212347.827 1775745.532 28691.04585 29146.47234 28583.30389 25483.75925 5080522.788 4055874.981 5238768.81 4697517.494
(2S)-2-({[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 15517480.81 13387185.01 6710954.951 6597587.27 6428681.765 5094121.194 2400451.308 1880550.715 2026575.958 1533090.062 5916665.344 5572297.357 4246014.976 3820725.273 6987871.885 6808809.553 1929955.612 1507008.887 2834592.452 2688441.856 4478322.546 4253251.8 16438429.39 13359974.49 5986915.248 6137806.791 5380441.749 5780129.852 11596248.74 9314363.003 22976.16563 22457.98527 21139.20738 20201.1154 7136830.512 6541759.905 6439974.382 7147625.445
GLY-MET 2692480.679 2619573.882 3633069.986 3793119.14 6243529.313 5384865.519 5772860.957 4885911.457 6687845.623 5172883.79 14055405.26 12690464.39 14714786.4 12743214.32 14907364.32 15192490.47 11166844.34 9755305.292 12889095.46 11636139.27 4792742.238 3947187.408 5657258.803 4700213.497 6152104.668 4376432.299 6850567.007 5621430.019 7385666.618 5753522.406 39393.43091 41313.95486 45814.89761 45290.81633 9773387.313 8937409.283 10558733.37 9206221.793
CYCLO(-SER-TYR) 4616044.293 4819825.383 5108525.466 4672061.865 6149889.673 5454692.72 5604217.1 4423761.282 8892612.987 6787801.727 7631594.26 6928140.187 4138815.049 3713142.316 3394728.134 3396624.319 5241912.713 4400882.06 6279792.289 5819379.717 7666839.709 6425367.157 6871977.864 5740385.652 15551985.84 12114474.24 15932587.48 13753850.41 8270886.202 7258180.013 29758.52217 30266.82603 30459.71929 29523.73066 4804254.246 4375630.883 4818296.719 4660180.346
(+/-)8-HEPE 6261821.873 4856691.061 1290476.964 517733.139 766762.9355 1556710.685 7077143.944 4660405.647 7402530.862 5548349.007 4705792.754 4270037.748 6150313.786 5147533.955 6277602.451 5395673.251 5535024.707 4186332.34 5894939.877 5319215.184 6712600.542 5597103.877 7583591.555 5614135.802 7350800.933 5320778.857 10656777.81 10388183.69 19747544.19 16682660.13 197050.8679 277500.9878 319745.7186 177689.6479 3407179.598 1919220.65 2768274.326 3412500.067
PEG n14 7060950.036 8113516.776 1142646.146 227256.5835 3786039.824 1932576.362 13931209.93 9706538.379 6860709.984 2273508.485 2904282.165 2560825.275 4753437.434 986114.6879 1564324.377 1402818.301 3286983.968 1425093.553 4241100.939 1979173.014 8415800.613 5813779.86 5213103 3117379.366 5622191.022 2556444.977 11338231.42 6913131.966 17512060.46 11527967.69 33890.53104 48933.86272 66469.98311 41258.00507 3783791.969 2726133.229 2651367.877 3971993.013
Crotanecine 12089559.74 10818774.82 10268878.26 9564491.894 9714427.808 8850926.175 12630600.5 10398493.38 12880150.42 9686169.656 7747694.317 6845216.861 10984641.89 9606945.148 12944575.49 11898558.01 7130829.003 5988379.564 12014996.05 10865928.67 13113890.17 11352702.56 10511748.93 9400599.713 11318509.34 8761775.679 15359162.64 13335403.92 13854472.31 11572388.05 97097.89424 670175.9257 31443.34218 63184.5609 11160507.89 12131148.46 12482588.58 11216872.9
2-Hydroxy-N-(2-hydroxyethyl)propionamide 7719536.75 9513890.767 2460516.018 2737634.532 3320623.521 2879326.355 8205611.857 6305966.707 6667390.981 4538010.452 13220978.33 14030165.45 10653308.56 11299078.27 8982776.351 8925333.22 7265793.772 5822187.041 9646942.105 8940078.01 11457347.46 10521946.82 4280095.012 4190808.652 8593499.39 8019947.353 11011106.71 11812617.66 16214750.02 12316024.45 52887.32097 86081.54176 71992.95923 59663.14307 8392228.604 5334506.688 6666094.287 8195233.881
Xanthurenic acid 2542801.224 2253108.535 4728574.319 4809290.5 4899954.742 3934242.464 4242559.538 3156295.098 8729771.914 5821172.084 9629489.871 7249873.918 3477656.754 3427090.004 1520898.67 1568502.109 3710574.975 3612840.107 2009074.384 1710995.762 8464569.295 6716423.499 8925667.872 6710381.133 9120819.398 6134253.018 7491649.791 6802447.433 15979336.01 13671391.41 44994.52533 44021.54998 45108.37127 44005.99887 4976422.946 4402090.064 4480773.392 4973841.681
oxazolidinone 20493521.05 15797619.55 3766648.593 2869231.523 1204167.18 1156449.757 393079.4677 300855.5852 354970.7888 230254.6523 599594.7655 649067.3979 504499.8019 299581.7497 465685.0939 386561.6119 524915.2915 419545.597 380055.9708 234841.1457 584106.1098 419557.7902 1562180.73 1613680.905 399526.8063 350342.7068 272247.8489 316632.7689 924232.1814 349565.5266 45661.97437 27973.60574 21845.35942 20123.95454 1813242.207 1157005.183 1520991.446 1561730.862
1-Linoleoyl glycerol 4802558.787 2994749.723 14218703.65 5745231.568 4046293.207 5359292.106 8046398.935 5935997.91 11213435.31 8072585.542 3984544.515 4331863.855 2197636.168 3863386.28 6946964.532 6424268.574 8135890.072 5677955.512 5553419.621 3816981.247 7883918.921 7260632.34 4338623.813 3507510.817 11027730.05 9267865.674 11772853.15 10564737.46 10401008.95 7833024.639 267145.2866 381222.2207 375540.4534 158375.5473 7169264.67 5183885.265 5765051.415 7193974.433
n-propylbenzene 14572611.94 11420124.83 10545266.83 10430192.1 13097162.63 11615143.09 10134812.38 7595973.072 14201679.94 11198033.16 11775458.47 11720915.95 12807917.6 10567832.92 10157836.3 9966732.358 8532836.68 8689460.892 8972065.122 10009270.54 7194862.016 6204363.795 6467432.742 6545161.871 12442102.14 10999498.64 13673335.96 12600661.34 6864488.623 7146359.812 3870997.941 3198365.242 3426088.325 756992.8268 10543334.98 9462052.187 9585604.375 10562759.88
Glycyl-L-leucine 2904281.127 3305201.094 2243875.485 2118255.68 2901357.156 1614322.053 4010945.901 3291160.973 7672270.764 5597909.293 4354017.277 4412389.064 4610540.027 4014989.767 3233758.218 3321088.793 4743312.89 3639227.661 4138450.401 3475547.177 5728336.512 4757496.154 4101367.648 3324982.183 3868680.791 3092621.483 15245225.01 12550171.37 4358252.163 4378754.709 43185.78232 39444.39699 24369.98459 46682.68301 3465546.552 3733438.467 3944157.896 3374960.103
Linoleamide 4316738.737 3844010.912 4672397.623 4132876.525 6989070.786 6301050.32 6624193.528 6566972.331 4318454.69 3337070.819 523313.2863 432675.0243 366244.7215 332040.3713 486144.4745 441800.8343 1030741.979 1016234.583 480480.1795 484249.9086 4956801.956 4798662.006 14887040.48 13511294.3 3578334.324 2988025.102 4563617.653 4317894.077 6926633.648 6434485.745 191128.7945 227485.5264 223684.4707 111530.6165 1763566.661 1679734.375 1717778.704 1755472.277
alpha-methylstyrene 8662309.278 8311609.825 5128120.012 5262580.557 6577331.016 6116389.478 4361185.12 4053410.473 7347488.97 6137194.263 6272165.345 5962925.722 6485111.852 5864494.192 8211666.384 8845337.599 4766727.42 4744973.466 4878350.355 5136410.642 14609535.7 12337344.83 4935760.343 4375996.438 6129420.456 5748907.524 8827027.4 8439413.548 11064917.46 7659198.618 2352159.836 1935753.613 2066993.96 439993.9456 5798866.158 5058159.854 7157820.342 5076714.349
2949 99151.47015 85809.90786 85146.45288 94667.54189 97133.07428 105587.8047 132272.1788 98221.73525 99898.68102 86506.03525 519065.4061 519715.7833 452749.4909 110637.7563 110311.0962 115041.1711 126149.4766 114014.4851 115377.7004 115350.0334 13804649.46 10575752.59 102630.229 88198.81157 105749.2648 86247.03282 151591.9478 87815.19692 140524.876 195137.4726 32862.44118 36580.77581 39530.08653 39321.16061 1185641.688 1102783.503 1185727.009 1160664.896
3-Hydroxy-2,4,5-pyridinetrimethanol 13077922.35 12103929.76 5236212.367 7000432.199 7532223.766 5979968.044 10956558.64 8095091.766 9698295.576 9394741.755 15819042.28 16059584.36 10454219.61 9569725.613 9279383.729 11584124.74 6300219.587 4807509.887 7005733.639 6479489.205 14994306.92 9050667.894 7110029.42 4572072.415 10868934.62 9545274.203 9060101.475 7703651.404 10920877.32 10733835.15 65402.43465 61241.88585 57326.16145 51094.10381 6850549.583 8130412.035 6743489.496 7339116.762
N-Acetyl-ala-ala-ala-methylester 4699816.062 4586319.691 1449580.091 2119995.968 2674151.823 2497850.882 1934644.859 1418202.72 2493302.152 1594253.098 7667835.595 7201709.237 5136809.766 6930375.912 3883407.622 3394704.311 2392633.21 2069233.417 2105675.531 2007671.585 8066184.5 7020155.408 5545088.33 3424757.609 5647528.702 4364621.897 8136452.827 7367035.542 15474080.32 12767323.61 24614.19306 25162.14115 26140.08557 25565.27706 4418973.4 4022593.84 4153910.305 4392941.769
3477 3872115.38 4599475.297 5509007.907 4646528.241 5532203.96 5350362.684 8078136.473 8221592.218 9393025.705 10786453.58 7722424.952 9070601.486 7553326.506 6481300.497 5713458.781 6064133.702 7313316.644 7741168.487 7436273.57 7581757.452 8416392.091 9205629.606 7864767.052 7447968.893 8344433.69 8176551.597 14145441.26 14957365.74 15315925.94 14726140.94 17968.01018 18879.67703 21624.22554 23333.0994 6611343.971 7070618.585 7084455.584 6537377.512
Gly-Leu 6348025.137 7412221.415 2129849.793 2358749.104 3058836.112 2618567.086 5978428.547 4500848.355 5509084.296 3876120.61 12210439.18 13642488.21 13033497.45 11704151.16 10213389.85 10201214.27 6183868.092 7968054.544 10766787.3 9361963.536 6151975.167 8121621.801 5008448.198 3645789.35 8171870.152 6792602.37 8476326.956 7593126.974 8084419.383 6455568.866 45787.78865 59616.29144 37900.25349 59405.0691 4414412.539 4353115.653 4547807.037 4344021.377
1,3,5-Heptatriene 13475910.55 12688927.25 8877138.986 9009995.9 14152441.18 11196394.62 4538003.862 4147237.3 13206105.01 11992436.33 10150533.02 9756324.249 10610116.49 9120895.765 8260880.752 7263585.816 5819624.016 5204322.003 7977914.514 8105208.721 3358786.203 3013174.58 3517146.269 3351976.556 14216002.72 11636179.61 14632765.62 12848095.29 4028660.976 3419880.835 1749636.796 1558910.647 1654162.802 405623.0174 8667816.001 8014797.329 8195060.592 8647820.868
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 6780218.881 9908172.56 10727956.13 9286320.246 15225110.77 16505230.31 5670401.798 5986141.402 16993574.03 15681738.46 8443233.142 9766776.11 4683643.915 5084857.052 4472545.415 4398552.691 5796188.605 6894883.365 7203341.237 6720873.585 4650677.695 3805602.983 12556352.59 13727437.52 10455384.77 9303909.144 13348362.81 13785305.86 7731584.394 8427086.151 114576.7542 137850.5938 182113.8019 83459.74678 6362809.152 5182140.671 5791696.214 6414394.6
lavoltidine 7774149.413 6402972.452 5742591.697 5659408.292 6387103.166 5773219.937 9478363.06 7714649.471 15088167.9 11017124.56 2894414.498 3411155.896 3774444.92 3359631.119 4215217.301 3370401.137 4217756.007 3502234.516 3904407.463 3373788.657 7750543.097 7146956.199 6148027.297 5688994.758 8409299.721 8160588.39 7804244.142 7674998.79 8434466.572 7016298.988 2327149.258 3183020.055 3172242.959 842827.2973 5082786.515 5040162.226 5275654.524 4997991.613
2762577 12585396.13 12538161.67 2420572.402 2429295.389 4858291.692 3371694.066 4125245.512 3523287.182 7342837.899 4498924.472 5409009.373 3951119.193 5635538.451 5186453.158 3781063.578 4302127.659 2849554.455 2337412.442 5192828.501 3364759.593 10634693.22 7091646.806 10994259.63 8549710.532 8774296.923 6116166.069 9339926.55 6774712.269 14534796.68 11456935.67 23840.55379 23785.20136 23941.90395 24277.12555 6615980.202 5804247.471 7111152.775 6179653.635
4,4'-Bipyridine 7281989.613 6700011.377 5219777.006 6171191.682 7038536.653 6347417.432 8196070.984 9116274.781 15230189.24 11559630.63 7447210.612 10053155.23 6051842.198 7244124.016 6850602.756 6206216.849 5984353.236 7721559.166 5243011.069 8093117.786 8237332.868 9831895.302 7300321.069 6261602.594 9925043.279 9636805.016 14463924.5 14100760.27 12291718.18 10777827.61 77323.96774 30836.99717 101500.4973 35089.32991 9266475.007 8499963.551 8870083.172 9202722.216
1-{[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol 6688922.725 4202838.209 2632889.614 1986907.813 2261686.146 1315430.555 4213396.362 3682299.623 3784578.359 2451203.22 1013119.376 877368.446 1816480.752 955473.3579 3695519.96 2884789.599 1748368.935 530868.5426 732306.8085 612860.6767 4228851.424 3950879.131 5030650.589 3247894.001 5097078.667 3922435.43 6686754.998 5860994.287 11314506.42 7021921.224 695931.4778 489524.6033 398882.9428 123061.761 2108328.234 4250861.695 3680549.836 2849079.021
N-Methylglutamine 8007454.613 6406488.041 1602567.27 1802391.351 1867093.994 1514760.354 6339863.408 4449776.836 6720145.671 3870685.131 13590054.09 10473693.83 12368915.72 11449012.34 7563306.349 7098354.68 5391746.906 4658754.706 7807442.659 7443595.325 11876137.97 9876721.825 4667336.751 3385026.392 8812192.816 6756099.054 14339212.89 10824861.67 12623412.35 8967926.062 22481.32545 22986.33376 23505.99141 23090.49583 4183582.66 3967599.239 4214240.674 4103966.917
(2S)-4-Acetamido-2-aminobutanoic acid 8160880.429 6521887.414 2096961.479 1525119.381 1748527.084 2049590.207 6222085.478 4361684.462 6562446.577 2837699.862 13943190.85 10733995.7 12634153.56 11681464.24 7594402.576 1707724.82 5401242.654 1162199.638 7681379.684 7314373.817 12157825.04 10099761.98 4697453.584 3831879.243 3863021.805 6744063.665 14296670.4 10779888.42 12358095.84 8768470.37 28366.29554 27526.97902 27855.66254 27566.84412 4306451.725 3152355.052 4171622.234 3977336.349
2-Butenedioic acid (2Z)-, dioctyl ester 6926508.123 6440371.572 6831246.361 6312262.262 6937947.806 5254522.326 2233062.009 1670834.505 2518783.154 1750995.369 8590507.519 4232251.652 15642032.62 13468668.44 5989113.947 5247672.615 8411271.48 6680311.776 5866539.89 5016795.405 8315005.956 6970605.296 8059283.083 6344494.322 1925544.896 1825627.846 5246223.091 5083953.849 5754036.534 4852824.82 310430.7027 303889.9391 296629.7648 104384.328 653118.8043 792496.0087 1017222.636 608805.8938
capuride 8425161.387 7680354.841 11851262.19 12785137.69 14012943.94 13310656.26 2523783.581 1985062.157 9419901.919 7380447.03 2684652.959 2732918.525 3602408.728 2954487.287 1711090.418 1414408.653 3126236.177 2969746.313 3197929.487 3030798.729 2863601.556 2810118.805 4626537.966 4158995.567 2665843.874 2515617.057 5098460.497 5217843.434 1872869.26 2129023.51 94349.3674 134500.1312 164107.2294 60639.18232 486270.8212 304413.6497 556507.3197 467892.8536
2'-Deoxyadenosine 7565343.067 7966543.445 3878467.163 3574470.588 4834237.852 4589269.359 5312087.726 7274497.067 6622804.794 5729872.902 9816302.211 9674803.175 13163865.59 11784741.13 5730898.437 5830231.372 8476043.369 7470552.319 6885513.257 6095396.656 13517412.37 11278715.07 6485564.088 6046564.299 9715007.285 7736371.937 9069983.128 7892902.539 10387933.05 8565060.702 66422.19268 97226.64541 108756.7193 66021.85186 3823464.664 3848123.184 3999197.763 3769769.567
dacisteine 9838334.493 8800934.773 1138711.884 1122281.221 1828901.767 1479288.786 6600051.564 5672507.833 4393090.665 2906326.81 13005479.58 10935631.46 7048267.108 6826632.738 7182761.314 6725201.614 3779293.437 2986062.149 7491173.323 7717141.584 6730541.297 6430741.535 2587291.604 2095934.864 12111597.15 7957468.662 11535166.45 8996757.646 10630520.62 8178807.713 37289.32812 37679.07225 39406.66499 39630.84493 4193681.973 4021004.774 4143548.581 4157973.12
Cyclamic acid 1838151.84 2031071.12 2954806.182 3147237.853 5642844.94 4010749.057 4730183.687 3873530.63 5415072.188 4038121.02 12763802.38 12001318.47 13158466.61 12174104.54 13247521.99 12475731.33 10038577.13 8816252.631 11084897.19 10257302.41 3584934.428 3300502.067 4555068.56 4063286.372 4888935.894 3592827.25 5306956.617 4345906.577 6319809.046 4764075.509 38797.7492 40334.46302 43042.13622 40747.18541 8159573.616 8219963.018 8197849.942 8164540.667
pentahomomethionine 1573548.84 1329750.799 2379530.3 2482325.033 3504620.82 2555549.891 1436022.086 864335.3172 1615524.162 1176746.575 12588182.8 11876636.71 3425388.225 3238803.819 1657025.265 1565881.557 4100942.871 3513023.099 3029467.011 2931565.659 4973240.736 4450641.485 2168499.769 1793407.656 6781100.539 5151261.854 4925849.4 3739116.646 12905724.52 10164459.22 20170.08097 20142.41814 21119.60936 23394.56435 2725179.94 2700069.44 2668055.487 2739492.928
Cadaverine 1607778.525 1503153.95 736450.1668 859654.4583 1721616.396 1216587.081 1265737.102 912726.5782 581324.0669 428479.3172 5622335.073 4436877.383 13342770.5 7118814.6 5527674.033 4539494.607 4970542.088 4142232.948 6833706.991 6058650.895 1257665.411 1116444.632 703911.4969 483655.9815 465339.5912 304333.6283 5991230.692 4607986.966 2227493.318 1765569.411 27518.51049 200027.908 28741.99797 228140.79 3459125.971 3299771.084 3449992.596 3409422.258
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 8074475.956 7310196.643 8368583.206 7969276.142 9179641.205 7896577.299 11120431.76 10038744.77 10985655.95 8917520.077 12071649.05 10109041.61 10893557.31 9804403.908 12217594 10713389.3 11211029.11 11299660.39 10287813.68 10516424.36 8975441.222 8210488.751 8980913.69 7981518.27 9916145.088 9257475.695 10065768.71 8807000.159 10506513.39 9876368.658 4503696.84 3434119.102 3800855.223 679647.9082 9734530.551 8733004.342 9353549.563 9596616.755
(3beta)-20-Oxopregna-5,7,9(11)-triene-3,21-diyl diacetate 1225045.128 413799.3823 742798.9448 610940.3519 412696.4261 395626.3895 518057.766 340410.3504 668739.3572 579026.1292 567314.1715 1013511.436 506939.9901 1089861.829 670245.0091 1533977.506 455577.1346 420501.6502 514464.1547 456522.9986 7830489.607 5839785.862 14216506.26 13228951.99 428247.6822 398448.1937 4219975.931 2776636.996 2320383.405 1205709.342 324390.2207 319238.0134 312776.6336 112673.1582 408074.0744 548298.4556 438680.1545 542829.2444
Fucosamine 285156.7936 224863.6372 134404.0519 525238.3456 158203.7015 142484.0314 222697.1812 308867.1672 228470.6952 178496.565 391851.4586 409999.9532 638091.6727 514394.2904 567716.3956 163796.0044 391509.9784 451322.4639 409121.914 342340.1701 12555457.23 9898352.103 169350.2047 149173.0986 197232.1575 167643.5234 265813.817 246544.3479 361621.5896 267899.3763 43636.40957 46079.32623 73309.2814 62697.28929 724741.5599 642598.8935 702436.3041 707422.1923
apronalide 12878084.29 10912372.83 10386540.24 9000972.1 10569913.78 8709433.565 5848337.836 4169781.595 5680275.136 3018611.212 5516691.928 5219342.709 5322477.146 4176981.371 4770587.789 4753253.94 4681857.101 3562367.153 6622046.685 3793939.468 5065971.684 4140590.18 7168934.243 4286234.791 6888603.616 4218580.477 6799400.813 5382494.622 10275456.13 8119952.705 45910.03517 49149.41137 32008.25781 51139.54089 6786025.25 9240957.309 9107418.872 6819170.509
D-(+)-Glucose 10720472.8 6141860.486 638335.4053 1288131.394 953873.8176 967072.2264 3078007.48 2259697.14 12281772.66 5888111.11 1723449.575 1569979.483 3673127.353 2341064.488 1388398.377 1062623.323 3517503.148 1811169.464 1406591.265 1887036.626 5461445.657 3744136.698 3136572.314 2264121.011 2561959.853 1570193.466 13064312.95 10173373.96 3641540.137 2593163.472 162559.0241 76765.13144 289287.9815 88322.21455 2564057.147 2057132.032 3163684.668 2161621.306
(-)-Lupinine 12255007.13 10149587.16 7263916.407 6252117.436 9445077.3 9771083.633 1204101.667 1469152.666 9950267.667 7975326.023 9745781.823 8654412.949 9593248.539 9199510.945 7591675.85 6832251.962 3469218.701 3486732.346 7280168.207 7059047.919 1476283.098 1466802.922 1877746.442 1209396.281 10678143.27 9583406.713 12274257.26 11554401.62 1753221.164 1096349.127 288340.3764 331657.8663 369160.5177 147527.4727 6599916.874 6151959.545 6499412.342 6498373.827
L-Tyrosine methyl ester 1480668.747 2126060.056 1129441.348 1205264.011 1543415.284 1179320.012 5034364.906 3136762.076 3256938.322 1752898.615 11626259.02 7831162.268 5685043.642 5954102.927 6913784.066 6501831.867 5174678.422 4115335.37 6691690.051 6264923.405 5797261.101 5055410.89 3848725.758 2315303.327 7336351.961 4851681.46 6601001.42 4886300.724 8039410.192 5539763.979 35071.49581 37425.79649 38764.35855 40531.65148 3586494.039 3300660.399 3579147.092 3504444.414
Tetraacetylethylenediamine 712683.9003 658549.7503 473596.6881 518866.9335 911642.5674 719304.5498 462797.727 388275.8707 640495.4551 421208.8134 1510478.06 1160716.207 1316630.761 1148110.152 1162322.251 1128750.125 866823.4182 739276.4189 1177240.881 963990.6068 1773329.952 1785306.003 2273023.127 1745648.738 1421218.773 880010.5327 12889117.91 11328776.84 2110049.554 1517475.974 35001.85728 36693.89097 36972.24451 43785.23284 1587331.886 1356588.496 1506587.57 1546765.345
. 7903957.034 9182210.743 2703774.275 4016531.353 5422097.313 5316169.865 6248020.853 4736225.078 4538319.667 2727681.054 7852956.134 6423196.592 7339228.201 6153106.193 3141796.624 3148088.578 2575033.275 3091657.556 2687258.355 2755163.064 13617481.1 9933801.923 8186234.273 4504508.432 4736093.028 3551524.352 6387570.925 8553069.552 10575494.2 8669563.707 30565.42254 54290.93048 26081.53424 24089.4419 6535839.048 6718133.195 11062651.31 5305717.624
Methamphetamine tert-butyl carbamate 1165797.672 1314597.834 634669.1322 584617.8406 1006497.513 892099.5107 888935.7474 675249.1684 1407175.324 950260.0674 1034807.16 909571.1393 1124053.086 903321.0851 660941.6751 743595.3825 837557.0597 697220.606 12284326.09 10440318.19 7344455.33 7327548.986 1657881.467 1440981.912 1047296.126 773064.0846 1750781.43 1484614.747 1493428.233 1302775.029 40265.73553 114275.3224 103495.1181 41892.36649 1168208.61 1222125.353 1338717.983 1136208.322
Anserine 9858477.551 11155730.9 13109271.13 12299213.79 5472207.99 4241354.893 5038275.591 2535153.085 4175636.836 3092297.248 4510867.779 3679377.294 5176203.651 4160016.074 3810221.333 4065012.878 4336027.431 3828823.634 3703779.235 3599256.011 5188878.119 4515835.637 7620883.849 6214745.384 5123814.502 3417223.533 9119999.423 7083354.085 9164389.974 7026415.765 28873.37782 27533.60983 25847.50796 24839.51076 6291623.462 5757310.903 6612089.557 6008566.317
Nitrosoguvacoline 11481244.3 9258940.505 3332387.089 3332620.602 3320238.496 2538135.321 1133492.139 805359.5315 1417441.939 735139.9978 1892639.64 1593511.117 1372927.722 1010883.922 1454817.747 1222307.686 727053.0088 420907.2038 583779.8914 518806.1243 1696383.32 1332796.288 3399108.523 3262276.935 2090488.009 1098259.055 3186034.517 2081347.183 4345045.116 3079387.997 37707.3875 41015.93299 44263.47638 48441.36397 3062132.167 3020412.239 2983749.396 3083469.543
Uric acid 12287417.26 8896909.449 4415464.423 4803574.402 5354107.985 4150862.309 8537239.292 6049172.255 4659707.798 2755057.76 8544535.083 6794646.859 6155514.545 5425611.257 4194173.664 4392291.979 6595386.221 5135063.768 3975602.241 3385598.658 4190963.518 3295463.302 5866771.09 3728521.69 5580839.387 3441831.885 7134795.057 5575189.645 10081732.92 7602822.582 31188.22642 32149.07931 31547.46998 29936.70247 7574686.716 5838593.947 6310412.894 7447562.388
2,4,6-Octatriyn-1-ol 10349223.73 7880770.057 10510558.43 9888135.412 9928366.202 8789348.103 12687687.18 9715012.803 10754896.66 8994690.783 9603270.21 8911379.541 10334195.44 8103594.992 9048633.417 8737084.51 10254169.61 9748394.954 9203069.62 8312270.463 10849685.85 9864359.124 10405828.58 8264079.251 11245343.2 9748401.838 11038299.52 9713992.784 10224931.97 9295305.968 5835220.456 5277810.52 4792711.696 886207.1903 10243948.91 9785404.525 9535216.558 10346245.03
Djenkolic Acid 3105788.728 2722899.508 653518.7162 707789.1845 914238.7273 777480.6019 1917529.988 1656238.326 1457495.81 1004062.409 11577670.3 10484570.43 5239044.747 7059142.091 6122128.705 5693413.839 3078841.633 2686358.444 6244825.116 5698697.325 3609380.405 2959411.33 1941216.636 1578534.443 3211802.458 2523235.87 3766191.54 2983533.242 3460879.093 2944640.021 28137.25187 28527.41469 29524.34536 29849.42213 2809861.149 2266062.779 2573392.093 2724119.943
ON1225000 9215470.173 7306777.446 5264242.008 5010427.302 6568653.193 5553966.524 12726758.08 10037053.45 7282831.806 5062560.843 10213066.83 9210025.695 11040209.88 9216071.328 10583317.03 9978058.025 12044567.55 10055186.97 9844710.795 8819625.455 7514337.633 6879056.649 5077049.932 3859451.726 7434797.263 5911113.86 5181194.946 4302263.627 5941065.935 4976827.223 54199.44247 51662.6645 39155.32357 62914.20041 6297969.798 6345319.654 6424054.967 6264432.314
(1R,2R,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.0Âa,âµ]undecane-9-carboxylic acid 9204021.387 8241964.407 5312687.752 6199862.876 6520013.291 5071548.695 10657424.6 9593816.561 8147349.735 9464911.267 610231.4916 569865.4257 762311.0496 604121.7159 796510.6826 1862135.201 634169.8864 526978.2583 1316556.994 744813.5765 11338278.15 9062237.937 6048458.279 5921828.169 12085434.58 9227773.128 8702999.815 7910307.78 9474931.763 8908927.841 323350.5169 822362.0551 353996.9447 165961.6361 4073708.475 3600892.032 4578080.785 3748576.533
1-Methyladenine 1157151.73 1078670.185 1640976.1 1617424.921 1505511.233 1418456.538 2849447.02 2223360.479 3339260.685 2797681.002 2518831.496 2467080.678 1785976.03 1756914.995 1401781.245 1498525.624 3172528.176 2649813.669 1597891.684 1636717.291 3464863.263 2829913.665 3299141.161 2992283.299 4436545.438 3820601.557 12131894.8 11589594.95 6435001.264 5897553.712 26908.46466 35715.80381 28127.5015 30546.48596 2395968.649 2188337.207 2453094.292 2309226.897
D-lysopine 6309086.579 5439689.537 1568869.434 1762995.776 2375075.44 2046327.951 2420124.884 2048513.083 4505157.306 3412093.248 6197455.95 5783737.73 4675870.015 3564561.773 3788857.338 3906793.248 2427677.406 1405096.451 3948377.805 3143759.058 5845343.78 5005034.288 5263039.204 3683908.015 4165622.556 3119915.479 9377881.054 8292997.319 12119987.48 6666188.131 32367.70611 31406.07957 30935.07838 30940.63793 4216262.323 4342582.015 4716366.257 4088671.092
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 8495105.31 7963671.404 7897092.583 7854603.413 4534536.42 5822139.428 10390427.01 7820885.788 7986304.536 3712775.19 9349542.236 8341239.546 8355260.854 8520919.157 9659696.395 10696294.66 6962475.796 6566778.316 9500629.697 9204431.704 10132015.86 9899970.042 5891582.048 4952765.073 8949181.789 7949349.522 12069275.24 10240021.13 12134307.13 9310384.787 33556.83758 32897.89197 31957.62199 30816.79512 6867595.641 6685149.111 7336653.731 6645870.308
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 1473667.356 1698536.478 4956290.587 4760707.526 3067337.019 3285012.326 684164.0991 526939.0194 1564100.518 1565301.572 968601.0602 1419586.876 675805.4387 674802.7597 1112931.736 1362504.077 326009.707 534546.4477 1497149.864 1208802.759 11020082.12 9768564.375 4526815.685 4773087.357 3431076.59 2833482.4 7335125.709 7187235.032 3796775.093 3703813.643 92163.03939 119383.3379 135749.4803 93074.45342 1325684.436 1163566.104 1264787.495 1301579.225
Tandospirone 3856885.419 3567239.411 1635087.498 2159820.97 2062285.285 2396922.949 3761790.175 3036663.06 5110195.795 4112091.481 3995386.547 4059257.053 4142043.582 3820227.799 5090009.219 4027844.195 2300447.416 2850319.115 890699.8283 1326123.303 7496571.903 5709346.157 4671147.707 4046368.227 5725109.888 4959554.459 3005956.981 8028819.908 11700987.85 12025490.94 216886.9394 244427.004 253798.5741 108142.5706 3368829.606 3387161.111 3220714.433 3425084.661
1-Piperideine 4651279.841 3951704.355 2400436.822 2357553.873 2527775.684 2013092.284 3681973.988 2743581.504 3349214.4 2197601.07 5354697.471 4850564.774 10769790.54 8882959.783 4481324.924 4672959.539 4069379.625 3269541.647 4116090.103 3558461.36 6363758.006 5357861.995 5340139.038 3886298.852 6431366.942 4385921.307 11870984.66 11297554.33 7723584.079 6221549.366 34526.10441 42505.21143 32990.67869 16599.37025 4932900.539 4633067.61 4730132.222 4892643.047
Palmitic Acid 463003.7841 387138.4473 6206400.118 6759014.318 9456251.076 9542267.183 740038.9851 1182679.958 4116736.426 3822140.243 3845573.265 3084501.393 10928518.31 10401231.86 2604266.647 2824234.733 3955368.455 3372469.962 3212344.985 2691036.094 939387.8305 1026316.671 3325110.305 3892121.203 7172167.825 7168566.59 11844629.68 10342468.5 3161459.31 3274021.334 311291.2118 336997.5463 295410.5404 75502.85146 2950423.274 2468811.939 2962126.689 2779276.065
ALA-PRO 4430567.55 3618426.054 2360668.207 2312374.752 2786676.957 2366615.24 6864749.726 5678270.698 5025744.64 3450921.279 10192002.49 9163635.286 7661209.459 6200160.609 8076014.263 7574824.731 6284516.838 5545376.362 8873317.449 8185483.462 7258019.028 6094444.489 4001070.309 3443118.152 8568384.754 6494256.342 6388083.072 5551270.142 8110995.495 6879545.105 47077.26494 40337.25238 65686.14364 45686.8501 2541133.381 2169864.287 2520313.16 2447744.266
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol 11008525.98 8854773.449 1208546.825 2779234.192 11103620.14 12968357.6 11272529.46 15061911.61 13818014.25 16981202.87 1747155.479 2099054.161 1226014.908 1690718.678 1231170.156 2057173.37 1040844.257 794703.1996 1658961.36 1746972.865 6894647.38 6534607.731 10124312.86 12016965.51 7726710.806 8138764.778 6945415.148 6858456.381 40774223.53 43873594.34 18601.29612 27750.24295 270302.4416 854977.3027 827379.4868 827379.4868 1367381.227 5422103.968
DL-4662 5673678.099 8057767.393 5821694.043 9041013.645 10197586.95 12296096.42 6553354.615 6038489.285 5765602.791 8005369.166 7280998.058 5976388.615 5500711.043 6037735.078 6161490.183 5967513.644 4916702.932 4492110.886 6110702.555 6765856.759 9029354.419 7261645.604 5184176.474 4990945.278 10743710.71 6149111.197 10554079.49 10873598.07 7041771.825 7511502.34 276161.0933 97152.7676 803417.2681 444535.4029 6482725.819 4258071.959 5164247.249 6354878.989
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 7480231.759 7472877.556 5560965.002 5508921.13 5703362.052 6383563.362 7757536.387 8280781.045 9817123.388 9507695.649 8562365.142 8175460.572 7395412.061 7442703.112 7377861.737 7223536.064 7546676.143 7905092.066 7133092.295 6335366.107 10514654.08 10198790.54 8147867.904 7936918.49 10975272.56 10612143.32 8552171.009 7385533.114 9157294.744 11147820.52 3812310.064 3370825.435 3332540.73 894587.4801 7835238.037 6817198.146 7708705.067 7587621.297
N-Acetyl-b-D-glucosamine 247352.1391 242922.4856 169179.4273 162423.2472 262955.2049 233609.0591 266843.7562 225237.1809 446121.4937 277817.2098 324455.3399 304353.9273 307234.7448 271803.8254 341665.589 318760.0176 253985.4915 233802.863 366875.8941 342138.548 10113038.85 6400875.578 282133.8443 247068.9551 345993.3501 280593.7274 456956.5991 402930.059 457449.2099 391271.7046 46642.38114 51514.54849 56420.35203 60009.43213 5479184.794 4254509.541 4575344.74 5543377.462
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 6776723.946 6692583.247 3023789.632 3142846.989 5475318.411 5301331.892 8521474.381 8448328.017 9205717.928 8316013.393 1845297.034 1394665.858 1242573.966 1169585.425 1437056.069 937377.9958 1228699.085 1562908.768 1385771.26 1249628.848 7984782.753 6710522.189 3207233.066 3253581.854 11368249.29 9735013.614 9338439.032 9864121.926 9660964.035 8465523.656 1075099.986 1084324.901 1050526.052 210224.7019 4889905.085 4003901.921 4711377.067 4709506.977
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 10865584.4 10548347.67 4212273.326 5348428.586 3645947.386 4152894.816 5794818.394 5799482.99 11462201.15 9488088.445 6578405.393 6452052.42 7435865.076 7088050.608 4362601.929 4654083.293 6299351.112 5549075.313 9486414.549 9444874.14 4822168.532 4532815.176 7960554.888 6674370.464 4582868.312 4296088.836 7118140.644 6380324.741 9461482.045 8331694.567 1092351.09 990783.8052 1115801.779 357882.3609 5338750.459 4673154.441 5376755.046 5107601.203
clomazone 1088961.677 1124739.648 103848.6613 104712.6067 737531.4852 895304.194 12173150.99 12949609.56 214090.2038 186055.3504 158095.0717 148333.2422 939343.951 1122655.769 145381.6385 149303.6859 134411.2715 130525.0846 469707.2546 705224.3667 157951.4219 135399.9287 152045.2651 134601.074 174812.7574 156046.28 248759.663 231984.2215 250011.6532 204969.846 35094.15618 40382.16887 46089.9199 49448.65284 676509.9347 539379.8256 673822.0194 641300.8013
Tetramethylurea 949926.4072 832257.3897 604355.2153 561280.5291 365093.2292 356201.8742 606731.3217 539739.5713 555174.1769 530141.7941 716819.7201 679183.6713 547862.0879 654635.3398 460756.1835 678889.5468 547243.7623 499689.8472 550206.1354 535178.816 422874.8105 452432.7477 400212.1691 443272.1161 467647.6551 347472.6751 574272.7598 511087.397 557959.5472 520933.8578 101075.0284 158071.0115 154559.6262 309995.5713 10762877.58 9663620.942 10650031.57 10450374.56
N-(2-Amino-4-methylpentanoyl)glutamine 2641474.244 2116402.402 1443983.996 1475576.877 1186604.947 894961.8774 1350930.207 994972.9631 5688722.026 4003645.285 3254220.566 2282961.6 1865612.901 1503434.491 1637247.373 1621869.701 2604344.087 1809820.829 2051745.273 2123421.585 2119592.766 1933751.919 2499743.82 1980360.002 1118462.473 795454.5405 11184595.12 9972628.475 1315775.296 1085150.657 21854.87952 22613.25938 21722.43881 21431.85185 2339337.939 2032629.737 2118949.518 2311317.805
phenylpropiolic acid 6383539.11 5426790.027 3680978.809 3707377.88 4357872.246 3373186.437 5036298.927 3831063.593 10046994.13 7059034.686 6133806.367 5294137.477 5341042.461 4668252.872 4347778.61 4744972.119 3877001.105 3356254.216 4799890.055 4020344.508 10399794.83 8410886.285 6259143.566 4884563.703 7801932.106 5781053.966 10516800.44 10871956.56 11015720.68 8885257.055 25997.5497 25016.09376 24358.58343 23437.41355 5204617.067 4928996.472 4821162.133 5241282.681
Methylone 826823.6594 1117703.805 331297.9448 352743.0005 295731.1951 437323.8738 408652.8066 446850.3844 323734.0112 225501.5804 11441999.58 10461558.17 1433436.626 1424158.789 797934.4458 919135.4218 474098.7543 430185.0956 406847.8161 337630.8189 804307.7941 1145274.205 665028.8165 453453.8176 967604.274 833715.7157 1093791.947 992394.6421 1856819.029 1278451.234 72701.05732 45044.63889 57634.19642 43083.47231 717048.6774 582730.647 623256.4429 699172.8241
n-Hexanamide 1411414.097 1116821.934 575324.2914 644780.7122 780205.7946 464108.8634 1638567.009 1084889.2 1969914.437 941082.4716 1390415.033 1023192.236 1728188.655 1765924.567 1528644.431 1574151.085 1690088.689 1307407.294 2014982.839 1737321.827 10428714.19 10164703.09 3824459.584 1711971.293 5267438.86 2603290.643 9835370.699 6240987.632 5410318.773 3611934.314 44421.72668 43991.00837 1211342.014 976017.6629 1749185.616 1792912.51 1379737.099 1897943.28
(9Z)-9-Octadecenamide 2326684.467 1836476.688 4780889.415 1387770.966 4718092.756 2057509.366 7456673.096 6581691.502 10313025.13 7417476.311 9505059.3 8084451.238 9209118.234 7013566.627 7325422.717 6476643.379 10866770.79 8771682.056 7832169.819 6857024.175 8016581.076 7616581.622 10478494.4 9476172.718 9256621.872 6102290.073 7268672.686 5744753.17 8070882.971 5921478.785 285458.9176 311129.9325 330010.3297 125377.1144 5893384.32 5409753.435 6062650.759 5675740.453
Citroflex A-4 4275359.471 3530394.903 3634175.922 2927457.083 3362956.116 2721968.614 1172328.277 864956.7486 1632930.978 1162913.508 4986663.996 4514921.175 11002904.51 10343673.54 4068651.093 4265175.539 5638005.837 5219885.214 3906489.041 3601857.296 4006924.324 3216213.32 3777623.954 2819344.353 800834.5416 661048.1443 4270755.226 3255426.603 2793405.506 3430928.925 329888.1742 323393.3902 283558.5552 104780.2693 474395.2106 636680.6992 477565.0932 332773.0493
Basic Violet 1 3051063.617 4671125.461 787670.9717 697516.3407 274438.6769 340312.2183 629939.4105 826533.4641 3457318.66 2586602.59 9339027.863 4939478.015 3706615.46 3510435.387 3109311.696 3605829.347 2626611.979 1776109.17 1930023.953 1844987.184 7395693 6911290.044 10945166.65 8828959.738 1397734.491 882497.9174 1529903.254 1213711.937 1327837.128 498319.6924 80399.67624 62010.07508 29987.58046 48121.62093 1538370.541 2246879.585 2108274.303 1642833.683
diethylcarbamazine 4873772.749 4261547.902 2504528.424 2492741.893 3273322.355 2592444.152 6170690.823 4574471.548 6300449.846 3916839.438 10015922.6 8714737.65 7868619.503 6378314.029 5627409.907 5702157.315 6874651.258 5917127.178 6397923.635 5871888.542 7505872.442 6968607.739 4409194.614 3388496.287 5341876.84 3952478.026 10567347.88 8617619.978 8172516.128 5912269.087 21043.38076 220997.0359 224138.9367 258443.8435 5095085.418 5120693.242 5418626.004 4981174.818
Methylimidazoleacetic acid 10001209.4 9766274.661 3047361.662 3959979.864 466784.5843 439165.5557 1683200.094 444206.24 735255.3786 182493.9372 856497.6693 87369.2907 344139.2086 657614.5018 1110135.681 1084121.052 921950.6077 527547.4313 1379829.721 902137.0537 6843046.335 2271631.81 7527496.985 1272813.7 5458027.012 125529.0836 3180326.243 764761.9762 8482490.956 1662504.959 15035.13637 31416.08765 38110.79793 35534.45613 2325809.489 2631702.606 2172987.379 2478677.342
2085522 439059.6224 307652.5423 710776.9846 1062119.08 1199546.788 1140735.755 2662956.949 2123852.701 180944.8005 109646.1424 380803.4092 212865.3321 246698.798 336105.0352 290224.3228 226475.5286 2052756.41 1763421.335 230567.0383 182570.779 357174.0993 340851.7324 3366521.1 3173705.342 3679659.392 2795189.56 10515432.93 9201960.084 7700829.458 6530826.414 55982.67147 53800.41432 37664.26231 99311.54473 929980.4946 851828.7542 972195.3961 889943.9549
CY9070000 7005354.259 6311499.337 5786545.012 5460951.569 6881269.019 6593261.998 4516309.655 3701258.406 8454770.458 6383376.495 8420910.336 7397996.359 8361294.795 8583811.889 6715346.97 5694047.191 4318692.082 4317213.725 6869484.873 6432467.341 6350246.816 6781114.598 5450938.359 4836198.707 8192172.911 8578768.806 10629763.7 10395842.84 6451652.184 4923451.217 1384517.862 1198563.885 1263604.002 238395.7937 6352843.545 6225697.612 6625886.884 6205866.958
Amorolfine 527690.9325 619266.3991 309719.3418 395486.3087 598905.3299 351079.7043 332212.8919 282428.765 645673.4718 466577.7906 278120.0211 281862.1497 771674.1094 720287.4304 1861505.967 2167617.599 286824.9012 225132.9006 250413.3208 238813.3345 11162504.16 9479160.74 1131741.883 834915.3085 639730.4987 417135.7264 895049.5369 891252.0454 832129.5492 938757.5681 35219.24745 49429.46996 35580.8477 42193.81358 1480213.045 1706655.586 1815391.259 1465364.529
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 808736.83 776921.4683 706328.1693 607678.6326 622679.2227 549604.0116 1324135.134 1212650.801 3479852.121 2402003.059 366893.6886 329409.5199 9533426.44 8183939.889 1267809.197 1398558.391 3603913.612 3008746.162 1243869.054 1200663.402 579004.5389 785465.6933 221178.0172 120715.2416 816255.0557 634391.7425 797512.9371 626404.5104 879530.3304 578673.1898 24835.86954 36423.25506 39888.15573 29044.60114 1725191.795 1767575.843 1820740.552 1699046.293
Betahistine 1051386.154 1224685.822 993544.1518 1203706.073 1779306.889 1444929.708 715796.8415 622165.1951 1264803.362 945716.704 1474576.121 1551681.615 10900665.34 9225455.768 623208.4277 531663.0632 1454734.743 1015096.416 1319677.559 838432.2644 678219.3898 914452.356 2236775.284 1823695.828 2930051.642 2440308.151 6145232.239 5453944.733 5845462.28 4069297.259 39784.34306 36548.89999 35060.49509 31276.00978 1994221.294 2081065.991 1937590.875 2041399.017
N-Acetyl-a-D-glucosamine 8009028.651 8464742.516 5580416.56 5154136.912 6126237.56 5505953.716 5600969.012 5255434.247 5332038.685 5429171.531 6510621.804 7225875.482 4774251.554 5014842.14 4327088.415 3855617.251 2650709.644 2431283.513 2760171.118 2931609.143 7039436.936 7655441.311 6288515.858 1631034.524 5096132.97 4520480.06 7394510.139 6421032.688 8863592.123 10077608.71 37442.47558 35083.79197 34455.33496 32251.90726 5470480.971 5145919.589 4823278.377 5568427.276
p-Hydroxybenzalacetone 7821345.765 7308433.577 4160413.839 4530257.146 4180479.006 3850738.073 5513636.309 5386248.106 10802547.19 9282886.71 5682518.956 5701469.23 8014362.125 7359295.202 4982604.752 5083645.893 6143540.031 5889351.633 6928304.751 7262886.304 5365317.182 4834070.325 5541804.934 5986276.89 4376763.452 4037737.933 6090743.128 5777721.758 8033723.54 7733582.081 1585665 1594872.768 2204280.529 502128.6504 4624650.193 4935888.203 4807840.396 4649081.308
Ethylenethiourea 724100.6849 640250.015 228328.2676 174531.5534 337349.1192 241505.3447 7187041.526 6048352.711 8671559.556 6573224.101 1373941.654 1083087.615 673317.5397 703825.0174 3953826.51 3627968.952 1149681.217 882466.468 2231992.791 2004325.085 8061893.594 7425584.132 1873937.586 1240798.714 4426926.326 2979135.635 751136.2485 503456.1753 539163.4741 429697.1524 76040.79894 46123.02918 34151.93084 24355.8009 327951.7267 235042.8388 308115.3338 246174.7186
sphinganine 528228.7802 502184.2528 2757957.529 2318832.099 2872246.988 2306779.137 4691304.863 3465118.165 5539649.935 3376506.229 9204591.998 7737807.978 7609595.919 5952903.274 4574032.789 4364860.116 9135475.98 7384257.213 4848308.023 4162939.665 3265124.246 2773049.887 1358028.225 1255325.999 2762795.314 1859458.668 2384161.888 1875114.441 2489282.48 1969899.216 35300.99614 49814.97699 60670.80684 38182.27721 3843109.154 3469786.964 3482525.101 3871436.983
3-Methyl-1-phenyl-2-butene 9912473.487 8799349.891 6286101.101 6828517.815 7805783.727 7169281.498 2753344.554 2794568.124 7731160.455 6729689.617 7786693.98 6540262.129 5401822.972 7773131.984 5586941.405 4892467.703 3960977.189 3397471.015 5587782.32 5223414.438 2221759.674 2061934.505 1907930.996 2397042.633 8287419.272 7442304.037 9457546.024 9259794.82 2540916.811 2413482.706 1000847.446 664607.7252 813415.5189 138713.7038 5512938.103 5397140.789 5843227.493 5363776.209
Thiorphan 6756729.833 6236770.576 1716696.431 1656237.945 2865994.436 2008983.248 9393254.291 7299346.703 484105.8721 281471.3096 7028708.671 6530932.544 10251514.37 8620008.34 3100700.542 3642975.153 829742.1995 690430.6236 1930694.468 1870489.357 249636.9073 247344.7603 230441.3206 178716.9298 177856.5218 148138.6578 161283.6416 122098.7142 189563.3263 298361.8704 37439.08701 38776.46414 34753.30455 29641.28129 2190517.929 1923899.717 2332573.902 2054613.798
Ecgonine 262991.2695 286093.7267 212882.2305 246378.841 264817.4155 225401.9436 208625.5638 225342.4629 244648.9822 198714.1543 202323.818 219628.2754 179517.8748 197333.4361 225349.8572 212836.2131 195443.7568 164792.3753 260846.7522 242243.7633 4083385.435 3223228.472 2774943.853 2024990.025 5452789.591 3497467.163 7889963.419 6212379.407 9156755.152 7325904.297 79404.13758 59173.93579 55355.39895 52538.53806 1010629.557 1054620.102 1080786.051 1007006.805
NP-019722 3809265.535 4267785.676 5765910.416 5717507.276 2144529.777 2130221.868 6824592.672 5010831.624 9052495.458 6126128.022 2317144.563 2206198.168 4719608.669 4768309.628 5531269.503 6308246.663 2282638.565 2140476.773 4405995.937 4066558.109 3348520.793 3158061.06 2464021.175 2017496.468 2306974.59 2256624.585 4389116.187 4352525.805 2025379.443 1890469.36 49223.9179 27859.85393 26205.40336 32821.44513 4179685.963 4352253.918 4317516.794 4204363.227
Pro-Pro 5587122.491 4937926.326 2148202.923 2305767.957 2882790.84 2102611.241 6557999.046 4266042.325 10369541.12 5954981.349 2565381.552 1568397.431 4602985.292 3365017.782 2755341.523 2884230.492 1660367.251 1423638.813 2235807.365 2384426.456 2963953.731 3307111.396 3690223.948 1763749.479 2368663.727 2079046.735 5816470.569 4744941.335 1970676.489 1310857.9 48944.59991 32446.25538 30971.91197 28865.11177 2660004.957 3663834.083 3169329.224 2773185.575
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol 6057401.778 5147133.603 946003.7368 1030959.485 1159292.03 782669.3305 3116277.223 1839783.513 1306203.884 143099.338 10608839.87 5584442.669 7082508.089 5980749.807 4777447.497 3437244.426 2518340.07 1781476.619 3628483.477 2690788.408 6248964.477 4991585.287 1652334.913 648400.1496 4503048.086 1427196.381 6189046.046 5434301.957 7405066.354 3940300.007 235230.0523 45525.71217 41573.29949 165842.1696 2639137.269 1941958.388 2603042.962 2395720.65
(R)-Salsolinol 2717645.058 2995006.847 1271991.83 1288527.378 1977904.045 1958353.729 4112945.402 4379505.483 2521080.792 2383446.908 7509903.749 6344141.284 4850063.807 4574242.171 5399214.507 4102006.164 4128524.423 3786386.316 5611183.825 6114396.046 4051464.041 5148381.893 1748195.724 2196841.027 5683892.943 4874264.113 5203379.913 6138841.23 7591918.244 8442934.685 48999.95801 51993.74512 78069.46327 90382.39046 6140502.545 4124947.307 5991005.358 5773985.809
Methyl-L-histidinate 215896.7592 174166.5964 4176267.101 4641238.924 3296047.827 281769.6039 3847935.858 158052.958 1521071.787 128598.7884 9632248.736 1378986.732 11810646.45 3343537.175 6229055.559 6762366.934 7803426.007 1352072.577 5830964.921 3038565.466 4823711.933 285475.7991 4585351.362 136177.1026 5159086.629 158052.859 1062085.322 124792.5375 3926072.478 68790.03247 24975.24418 17290.79095 14758.64408 11991.02704 4569390.609 4298318.319 4734530.071 4428665.096
Nicotinuric acid 1302721.163 1458957.469 2632465.919 2750373.352 1272008.822 1193054.613 7110619.947 6548245.215 2588120.911 3274578.441 3406174.365 2354999.404 4250909.498 3814423.772 1949200.776 2121278.114 2843882.392 2836327.511 2071291.909 2022398.446 3955351.077 3112646.287 2668101.733 2301219.382 3952763.151 3456358.329 9250305.694 8395119.613 5161633.004 4666692.811 21505.21451 21259.1668 20116.95239 20243.84629 2579290.191 2938319.109 2852913.254 2608449.998
Guvacoline 1428823.959 1395553.116 474355.3363 502119.5349 1408267.96 1227227.496 258134.12 145362.6082 439328.2989 681672.7759 1294356.087 1099043.724 986144.7995 1183973.74 1115845.163 1422088.691 369676.0933 468606.0059 771775.2976 758894.0215 5658647.754 6360907.946 3538246.544 2771407.791 2879209.058 2096979.22 9170843.375 8045779.366 8396910.636 6763010.007 90693.94819 112975.0369 114705.0561 96764.53468 656099.4896 618352.4463 676232.8793 636845.3634
1-Nitrosonaphthalene 2072373.592 1743343.023 1811563.397 1936913.886 2153164.405 2075705.864 4775397.816 4714849.338 5125389.001 4498279.068 7680050.229 7946123.942 6300244.886 5468018.272 5796147.397 5858981.499 7236266.672 6344123.787 7323579.829 6751418.344 6253868.578 5237169.871 3283358.308 3324935.666 5610159.45 4590563.125 3698697.967 3342449.097 5142632.991 4216675 210381.0134 409608.0595 404115.8828 193820.5399 6901733.69 6548414.887 6672659.342 6910763.45
val-asn 266645.1867 196353.9575 186655.7286 258144.2188 173218.487 101915.7752 153796.6143 98191.72223 125028.6149 83001.77912 630757.3713 514805.1008 209672.9483 272780.978 219727.6481 233699.2315 119221.7806 102334.768 125526.3404 73890.5489 613451.3781 485851.1506 9368500.152 8682907.687 3578342.743 2778563.037 1946218.458 1576833.067 2515501.25 2103362.406 92107.56782 22291.02268 79622.54078 73303.04496 867052.2413 775944.9728 1081523.577 774397.3785
EPK 8068196.413 6187264.994 3544084.759 3021355.212 4073041.141 3314613.486 4699598.25 3269548.99 5857640.799 3584222.37 3706357.848 2808214.293 4464918.341 3333601.379 2878530.163 2837406.098 1885029.245 1476792.621 2810613.727 2718730.128 4666074.477 3721628.458 5195767.888 4000980.892 4181438.058 3977712.506 8929482.594 7014182.575 7779318.084 5806032.142 23376.80367 29453.55236 22692.60415 21472.66481 4801485.418 4181131.49 5023508.471 4521395.253
N-Nitrosodiethylamine 1359076.144 1160219.479 867233.6824 930922.5497 927243.023 1054115.977 1459737.299 1397260.643 1425405.391 1439992.493 1158035.572 1409479.36 807687.3112 895271.3875 505627.4102 532088.4876 578156.2324 424019.7089 810866.7379 1065635.16 2723884.027 2656134.234 2865540.223 2782030.371 3258991.312 3132270.385 8899828.068 8879689.612 6889094.72 6609318.432 18646.09675 18844.40523 23544.56028 27248.57943 1222987.125 1199990.294 1267513.356 1197896.429
Ethoxyquin 5854461.766 4449364.789 5417799.276 5850096.222 3764112.427 2775836.343 8890046.649 6159975.456 10397113.11 5346747.055 69756.2241 204520.3916 305402.5252 287410.5728 288888.9019 82823.0376 91501.5241 402779.3313 389106.5238 468771.7045 5803685.729 5111605.842 7714299.27 5434627.553 7860461.572 4684618.789 7886234.05 5963427.68 10442742.34 6763698.935 404536.7223 19322.86412 462468.5833 571630.4171 3550368.583 2438637.444 2995051.784 3545069.815
S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate 2800154.58 3171966.41 1635009.095 1654411.566 1936685.954 1890273.793 830834.665 1482150.359 2105585.852 2481273.479 529930.3863 470547.2233 3825589.27 3263391.733 2387308.28 2389703.794 3053439.312 2896818.028 2489567.259 1547268.559 5378968.095 3574487.459 1919944.523 1634808.963 1867758.303 2333659.683 8703246.71 6994463.092 5302477.697 4558970.329 40546.7186 38821.1476 35704.90054 33602.6679 2378061.606 2260612.823 1576025.643 2585597.003
Zalcitabine 428581.7929 266880.2819 405952.8538 370128.6906 139431.3073 144424.36 1201392.247 674430.983 816008.6972 431359.2591 1055273.177 1003081.886 1108181.484 812243.294 345064.0915 381763.3179 401009.7898 237712.1248 456292.8834 392280.1735 1943564.533 1535607.977 1398708.292 1262473.382 984159.546 1025552.5 8673880.861 6451757.038 1839113.476 1042395.464 42575.04988 40802.42351 38402.97469 33781.20234 583099.4094 591617.5855 759984.2492 534434.1261
2,4,5-Trimethoxybenzaldehyde 5246790.036 4597926.122 5089495.723 4733168.684 6185884.392 4906939.121 6920314.818 5767354.729 8044828.422 6534284.602 8212611.79 7435571.112 6854972.465 7667146.921 8354593.084 8433793.52 8124444.889 7327704.638 7654803.361 6752703.468 7110080.478 6650107.863 3727176.672 3417141.606 7912751.628 7129359.028 7334650.31 6024150.591 7571201.343 7001608.239 331994.2824 376458.9792 413507.0001 162884.334 5361767.882 6311062.789 5821415.601 5495743.242
(2S)-2-Amino-4-hexynoic acid 5342304.214 4200398.823 5877460.078 5964898.103 4750665.363 3903344.21 9021705.85 7519374.727 7700420.503 6071433.523 1870612.445 1802053.34 3444715.483 3273516.375 4320017.804 4706517.057 3146886.055 2779167.75 5133280.853 4895189.472 4285703.347 3613840.616 4388242.952 3595031.21 4590896.464 3689697.97 5343263.745 5104376.022 3428019.163 2705766.482 88856.24839 164003.0995 41884.68043 212671.638 5145236.397 4928673.904 5617972.39 4893981.454
Aminohippuric acid 1158685.002 1347475.958 1839246.5 1781744.412 888680.0339 787706.0256 4286206.036 4019776.988 2018627.868 1595803.486 2654651.375 2581015.859 2885811.347 2626963.346 1150962.329 1168213.952 1633978.109 1459098.796 1271900.643 1427366.084 2449757.465 2272323.582 1895184.518 1410876.79 2909867.071 2513920.061 8488335.933 8101193.858 3388402.921 2697556.406 27240.19829 27702.897 29402.28491 27669.30455 1659095.533 1614920.243 1726939.701 1620533.406
{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}acetic acid 7840942.148 6120062.891 1829736.425 2108505.607 2184445.868 2435595.869 2900734.359 2548348.871 3114575.583 2725291.173 3096729.62 2691238.201 3342433.341 2561679.696 2491442.757 2879977.802 2537695.437 2541325.351 2722289.326 2777264.576 3406601.508 2836310.397 2731252.088 2904281.327 1936839.124 2825029.762 2294704.566 1979676.95 3516002.486 3663639.738 1524644.591 1543361.926 1633756.609 374598.3722 1961278.203 2225305.016 2135331.922 1975032.947
Trp-Val 1104356.398 1089055.561 4983677.317 5341418.361 6414138.49 5342960.367 4425363.639 4040928.833 4040883.933 2880252.537 7572692.879 6547129.696 6328816.061 5966848.82 7065226.104 7071389.824 8119719.147 7049847.943 6037065.17 5714769.158 3794274.346 2958606.807 5366012.689 4582131.542 4334021.14 2862380.497 4020238.817 3457943.589 4391439.877 3138541.771 166483.1203 78981.84454 52687.73134 52701.32728 6388120.393 5824372.584 6755453.313 6077016.846
delta-guanidinovaleric acid 319514.5509 254848.8356 320239.6895 334253.0485 410811.6545 395318.2547 409644.6972 350986.2486 687828.7949 740403.2178 439292.2526 406904.5567 1043138.507 896755.058 498777.8972 337174.2798 642873.4552 451572.2618 644140.8674 444895.8399 1297083.836 1006482.592 428078.6789 474402.8203 1868641.629 1660224.968 8178130.062 5429732.531 2079120.936 1916333.689 25051.8268 25531.76485 26104.54532 27339.73191 1352966.1 1365694.098 1286653.06 1381659.896
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 1745914.759 1497312.147 1139983.423 1119038.15 1820759.469 1378596.478 2394130.492 1869764.786 2801466.034 2170679.458 4658037.018 4138920.82 7740327.147 6065446.614 1845766.997 2044788.873 2015228.259 1644672.708 1721407.782 1473352.467 1739007.363 1352997.89 1216054.774 879335.081 1975126.212 1357835.823 2591853.136 1883709.484 2940992.069 2279555.596 30855.01026 30258.18615 32248.28619 31841.84175 1825036.974 1766782.958 1845029.808 1799228.122
salinosporamide D 3917959.839 4340378.895 1228154.931 1204133.918 1056935.371 886606.0749 5252979.257 3879696.191 3307579.211 2067086.664 1593353.618 1373958.445 7531943.593 7701271.892 3315206.982 3559978.939 4555477.107 4234632.947 1153590.136 1081036.821 1119213.167 1172223.637 800991.471 587326.0014 680639.8809 427293.4001 1297835.229 1199521.281 685726.8471 607507.3566 27519.18972 27653.98866 26853.48641 24507.12721 2390528.905 2207646.809 2235069.819 2386935.823
valganciclovir 844515.0761 1529711.091 853465.048 817769.3673 1453866.552 1499705.364 4521583.679 3659708.282 6895902.107 5544177.64 3321809.306 3103612.582 5141881.935 4553117.116 3490147.74 3141204.244 1711351.712 1771392.449 2713371.699 3117120.505 6600652.765 5216565.962 1541071.711 1390405.769 4661129.429 4009323.605 5789435.596 5891968.285 5144022.84 4735559.513 18868.20777 21600.19367 25876.9246 29013.46262 2840896.921 1891621.5 2485347.778 2773027.401
propranolol 5186678.377 7167908.363 3502273.448 3321521.648 2880615.821 2978684.521 4050425.169 3737149.392 4005410.607 3122506.519 2704596.655 2027720.575 2405716.552 2415018.238 1942299.616 1853361.008 2329275.46 2066369.926 2095123.56 2504096.741 3540698.629 2706791.868 2927697.629 2838080.067 3866477.519 3456432.935 3848573.82 3570264.918 4348062.085 2715067.733 251813.9412 256761.0729 268341.54 125734.9818 1759286.322 1769316.346 1586957.455 1834970.668
3-dehydrosphingosine 730930.1378 753795.0932 3054233.503 2142540.262 3012855.109 2538345.232 4432859.684 3409750.219 5556433.078 3989045.124 5515863.913 4360904.27 4387175.515 3690012.784 3905732.187 3951649.178 4102351.218 3376292.177 4098036.13 3572847.711 5716578.333 5198057.371 2905137.112 2145455.628 7668100.102 5110198.28 4590122.368 3902114.44 7432252.933 5788023.118 43319.95812 50697.31897 42689.11938 34886.7675 3047476.861 2768937.555 3159878.744 2918236.642
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine 1295729.171 1067113.934 653022.1248 626790.4956 329726.2646 357671.245 656420.2481 767766.9141 1552814.395 1309866.373 2863112.906 2604052.833 8566563.53 7740680.99 727052.3572 569519.028 1248399.3 1353516.177 725316.993 698125.8695 1336791.022 1361546.464 794723.8514 901850.5854 783022.9589 991385.7145 837179.7224 951621.3725 808226.2973 915139.5151 61544.30916 48622.46897 44319.93724 42016.23313 1101784.569 1111511.774 1151579.874 1093057.373
4230434 7612994.172 6791101.763 1305040.879 1553965.135 697631.7573 515239.415 1863638.788 1232738.496 3992940.606 1630945.216 2676828.081 2077729.66 3784204.661 2698369.714 2069884.186 2131280.867 3237781.735 2203393.683 1937330.24 1654247.692 2338646.141 1549420.572 3534816.034 2255428.404 1296967.578 540831.5309 1586139.396 1011257.377 1878702.622 1285969.05 67820.85166 70174.57868 52699.51611 70343.26917 4168307.482 3926342.962 4211607.769 4072972.978
1640340 3278882.989 3007939.149 2198623.797 2304875.332 2199444.402 1906822.913 5481682.635 4351882.92 7905643.976 5437382.52 2492408.678 2189513.894 2586068.703 2158151.53 1980456.96 1981574.402 4966333.419 4128262.238 4051775.691 3632106.597 3225249.863 2860546.745 1923023.985 1497694.594 3405544.268 2872692.74 2379305.496 2049406.052 1996097.15 1954523.729 34687.82821 75678.65474 38770.38227 38033.02399 2673514.868 2590209.068 2684125.268 2643450.244
γ-Glu-Gly 9521823.058 7894150.518 1841491.436 1812142.424 916886.4733 846156.0083 104221.6542 79391.1952 210310.9846 126812.1034 1206422.491 868267.5058 306322.7482 412770.8486 342311.9531 343381.1162 227967.1205 199233.3263 123527.0099 98570.6183 411897.2233 376918.0741 779639.9702 673328.8313 254813.446 312355.9628 452323.1942 474449.6387 630979.6824 517381.1217 38964.43961 26809.97029 21193.65693 16767.9809 1697771.793 1459577.973 1496941.779 1626775.73
NP-016455 367049.7478 212047.8806 340641.9646 315788.1169 288089.2144 234957.6364 384127.1774 300763.7499 392484.8878 290735.5916 336264.0304 311709.6271 470298.6445 388539.1829 383179.1693 385373.6734 323596.4981 290386.2038 418708.305 406149.1939 778611.3962 672138.5581 906121.0969 481552.7058 380983.7156 449250.4308 6347339.541 7144278.418 335519.8404 265783.4607 28415.003 26038.74299 25387.97675 22148.75811 375522.8075 316626.2673 375522.8075 268643.8048
Threonylleucine 6860678.158 5655361.993 5751017.025 5331455.456 4190801.621 3212682.688 4726571.68 4615423.038 5755733.866 3756125.683 3896272.435 2935985.866 4213310.54 3150595.113 4427358.412 5762472.747 3256273.842 2731759.251 5678303.728 5185894.401 3563516.197 3162110.909 3802110 2548801.394 4302236.228 2584982.951 3825587.027 2684314.581 2911326.173 2077223.348 23400.41273 24385.51044 26570.77046 27148.97918 3714352.744 3703194.131 3925712.775 3626195.43
Eprozinol 3356160.901 2750595.79 824208.3213 765013.6957 562285.3945 692191.177 7038737.433 6063757.423 917116.8213 749463.965 236748.9053 205961.5959 228651.3595 183801.9888 241828.5601 138372.9715 173562.4338 126219.2299 522239.374 318415.6406 443457.4123 295084.7581 380140.6374 472135.4481 1434446.523 1045527.931 937933.7204 895174.1192 487593.619 557962.8728 74404.94733 99744.36803 41441.76623 33712.46956 206525.3767 734295.9809 556323.5288 725481.1066
OI1695000 3575630.375 2762033.889 3152732.152 3277177.174 3939598.363 3993128.355 3087467.783 2390368.231 3342158.873 3344414.639 3545672.657 3362978.776 2875025.671 2951288.011 2977810.458 3260170.72 3524205.577 2956948.587 2989468.787 2897230.635 4795387.319 4443329.33 4261403.397 3876294.461 4115001.506 3746815.14 7278669.864 7203793.911 6604946.646 6048197.074 2531471.571 1696642.302 2087622.595 474620.8613 3658259.857 3399167.815 3706819.466 3558634.491
acetyltaurine 2116755.881 2604732.784 2531666.252 2525792.211 3203660.629 2812571.956 2274186.87 2430687.039 2091422.305 1441869.963 5923824.098 4931406.211 5365402.462 4069982.481 5437668.958 5195077.21 4988468.232 4287435.447 4178052.408 3736857.702 3261902.372 2894589.421 4689019.441 3760429.116 3970336.244 3076437.232 2879214.233 2161442.691 3099974.9 2534497.762 47571.32485 42082.88636 36698.50175 31347.52919 6676089.28 5090647.292 5646668.472 6356976.274
Phenol, 3-(2-(1,1-dimethylethyl)-3-methyl-5-oxazolidinyl)- 445662.0337 196549.6968 239311.804 203872.8468 871597.0166 658657.3545 828969.5644 668699.4787 525493.3054 452345.1548 507161.8323 278398.4872 360930.5209 233299.6069 268923.0134 279328.3232 231625.8415 408429.789 910466.359 756647.429 6068733.67 5092806.86 856393.5565 709948.4941 293273.5763 255014.9357 778680.8126 620195.1345 560352.0897 511631.4119 21701.58159 511573.7205 42582.72602 32105.6276 698245.5628 595271.0722 691779.1866 674039.0556
phe-lys 211174.5816 221009.2068 1254418.105 1111467.709 676439.3126 594761.2661 243062.1447 146319.2927 196411.9133 156345.2599 699894.0544 714886.0686 598141.7941 479772.9613 294408.4923 320654.4705 247634.392 193811.3874 594120.6429 539072.3166 2585720.526 1774891.452 2409776.339 1848013.556 1703244.604 1166990.735 2156670.331 1794198.058 6946432.553 5786825.024 20208.00625 20411.73878 20964.39792 19745.30903 734177.0506 698920.9388 758125.5231 714339.3861
leucyl-4-hydroxyproline 3088934.784 2504722.765 1834637.507 1600892.306 1366491.979 1205800.215 3281763.217 3073921.897 2777221.07 1813497.689 2205146.9 1494749.021 4522094.99 3841429.671 3232063.963 3414106.665 1577259.864 1486750.871 3030562.593 2914973.844 2711018.14 2649832.435 3542626.526 2812061.093 4432292.965 3108868.685 6855065.056 5034114.509 3488724.983 2934432.669 11417.23633 12798.1233 15426.33274 17703.8742 2601770.667 2938113.064 2314160.703 2830145.976
N-Methylglutamate 3856299.05 3116797.534 1893998.659 764407.6273 3690231.128 3425687.805 1379243.531 1789495.95 1448720.308 1262436.065 3200146.162 4111482.536 3171907.922 2545203.989 4135208.784 2682434.24 3347914.351 1453360.231 7022638.801 4118864.177 2473450.416 1749226.485 4735214.833 4496642.006 3453156.134 2178579.557 3064813.017 4081533.388 8072196.056 3912261.224 50653.10533 273841.5629 29701.0768 34662.6062 2529452.722 2744694.947 2860777.397 2409108.831
N-Methyl-<scp>D</scp>-aspartic acid 99112.67127 315842.2069 212517.5608 122408.3476 91330.25021 192020.9573 177401.5156 277950.194 112710.8261 96159.83084 396347.974 368188.513 279018.2703 373729.067 172615.2698 91111.50748 123302.2253 188711.6281 135792.0262 211739.651 5708166.359 4590952.078 176440.9496 185244.9774 259019.8421 176069.332 153781.8031 163314.5988 228292.7745 339287.072 30625.21507 34232.56043 37255.51576 40687.809 256159.5625 195216.2333 207299.1196 260858.0661
Bis(2-ethylhexyl) amine 1424244.392 829263.5586 648136.4998 805050.5739 946313.8176 641133.2066 1188925.225 1109945.049 1768179.452 958962.0005 1343014.443 1307135.269 1977010.746 1699263.476 1785415.939 1692054.955 2006124.621 1585281.185 1803944.726 1716215.261 4231861.72 4168532.958 1651096.95 1244317.311 1487419.784 1140273.694 2868820.027 2282284.48 6223850.814 4835443.514 54126.17799 59058.69405 92318.09876 64207.37814 1351707.844 1121553.446 1432469.696 1246896.588
Valpromide 3791163.96 3381839.973 6192823.666 5288115.256 6319326.271 5691323.737 792428.0819 755816.6728 2660917.306 1935871.244 464817.2778 349077.2328 1377023.776 327043.7981 642150.7266 123065.8506 380015.2495 665865.5344 609750.7278 414877.6929 940627.4978 809967.915 642925.8192 616969.1818 5586189.492 4220694.013 5975847.115 5362291.917 1113391.343 993778.8451 130832.0485 200828.2411 33886.52135 225292.617 1491704.413 1226448.427 1371301.929 1455973.562
Idrocilamide 1012502.295 1092724.983 294546.6097 282125.3482 349495.9428 306538.7448 616385.9869 476446.6233 608818.8742 465970.0251 294145.6901 277776.0407 436766.2547 355311.767 320391.0364 319010.7245 367199.2197 312672.4835 542852.9954 498158.4092 2907638.515 2513751.012 3994868.127 3123069.046 3620135.607 3161324.297 6433139.788 5596339.993 6409712.937 5400915.328 145426.0122 114193.833 52602.43037 58585.38508 774247.571 724046.273 871624.2255 716236.9923
7-Mercaptoheptanoylthreonine 2337740.658 2056575.956 579604.8887 653978.2103 1465301.062 1318946.412 6218664.863 4506990.254 4562963.434 2922500.329 2138094.539 1908046.631 3670641.799 3059029.59 3860834.537 3433589.415 2852488.524 2187751.485 2612334.87 2265854.041 1416532.608 1161797.459 984923.0089 631859.4835 2090459.465 1567619.538 1237606.124 885096.0351 948015.9537 720761.6806 47633.59523 46476.97619 45323.22006 42385.38705 1756542.459 1631517.592 1857168.34 1681189.22
Gly-Lys 6618005.787 5237866.647 978841.3075 975806.7759 1024563.859 664088.9984 384548.5833 191572.5325 442796.413 272076.1629 1490260.273 1060360.819 1645295.615 1283951.734 1030519.358 1009187.212 624311.2811 469798.3149 252487.2191 221094.5665 862109.9026 693554.3905 3139518.797 1450994.036 755585.9747 480808.1621 745019.577 556256.775 1442965.378 915231.3066 29802.20161 27110.27641 24567.00211 22874.42802 1837571.849 1448612.724 1613549.19 1756126.868
C8-HSL 2083441.515 1872858.948 2016410.134 1429946.169 1894019.988 1378974.947 2725965.757 2227898.75 2720961.285 2239685.556 1578716.261 1635925.328 2229647.946 2189885.088 1862153.71 1939081.914 2987722.917 3587403.855 2139902.746 2055316.764 5283081.046 5351446.735 4290003.448 4147297.625 4925167.504 4757572.316 6029604.983 6227468.121 4508038.678 4630393.509 219457.5402 181968.455 129253.0441 33307.80015 1837919.546 1953490.95 1908985.21 1843698.792
ile-phe 1186153.928 157031.7617 1187261.361 1026149.175 922645.3947 164251.0394 1789879.85 126512.093 1984656.223 147007.1632 5885387.132 4531540.496 4570868.297 4340359.194 5538889.536 5135387.53 4014488.879 3193662.856 5978830.58 5671720.916 2466979.91 1950893.544 1483555.775 1296195.185 2788962.163 215768.865 259392.6293 458873.9447 5608607.173 206766.6746 31643.16903 32405.29998 32033.12249 32077.83301 2066810.236 2119357.305 2012323.496 2103270.727
Nitrosoheptamethyleneimine 2363904.938 2285006.633 1627830.315 1612541.542 2422822.632 2112782.804 1582278.55 1297867.909 1315711.022 1215803.176 2061947.712 1824202.785 2951711.955 3140996.586 1749717.128 1777182.237 1989765.071 1982983.334 1936962.385 1929924.714 4844133.986 4352526.672 2403886.234 2330524.049 1139444.154 1357682.212 2618671.08 2435266.778 2597777.259 2304809.074 46108.92371 66657.23287 75277.34409 408724.6102 380751.0624 680129.4276 336654.86 470235.1119
L-Homocysteic acid 1866187.629 1756107.233 1923859.479 2140678.233 2456984.873 2201905.006 2592571.877 2176415.618 2410424.958 1658484.819 5818507.934 5328175.634 4863645.405 4527956.352 4501920.482 4521765.552 4141582.95 3754918.488 3675223.624 3774351.744 4877565.967 4421940.476 5103664.806 3984167.579 3888257.151 3151186.655 3175599.923 2793589.281 5584572.835 4318832.743 23041.44185 20856.59271 19124.69346 17930.01954 4448682.876 3789122.483 3903819.103 4366888.096
glu-leu 6129881.999 5362477.81 2375195.444 2320048.397 2923790.807 2400514.521 940820.0364 811030.0743 1510611.598 1111348.029 1201942.785 892746.9454 1329707.993 1224349.416 655051.6091 586017.3525 615426.4392 503280.8523 506039.5893 514325.7662 1730651.083 1528923.565 2969553.182 2658513.474 1339403.202 957415.43 2972713.806 2742096.272 3738001.603 2559333.884 30944.38543 28433.36303 26781.20611 25649.76219 2624686.108 2682474.333 2793480.623 2594311.634
Ne-Acetyllysine 2358759.34 2307748.8 1619589.777 1437268.612 1478574.619 1337278.165 2815099.387 2215120.056 5891413.447 3892529.646 4164044.387 2997923.737 4031690.023 3189721.625 2276828.782 2428586.102 2496241.759 2057784.716 2953758.286 2579353.004 3463014.517 2811927.667 1873956.527 1621166.71 2969097.454 2130094.164 4591293.246 3748552.877 2734425.067 2286482.861 29769.07275 25516.90969 31494.13137 33437.56643 2235560.799 2269022.767 2323392.192 2217385.631
cis-2-Carboxycyclohexyl-acetic acid 2437267.346 2365237.619 1682978.538 1718529.225 1388980.708 1107992.487 4040616.208 2988501.523 3695826.441 2215695.48 2836543.282 2329330.605 5776400.32 5221824.943 4294587.131 4315603.665 4261695.262 3459529.541 3445334.987 2981234.215 2173817.401 1765990.492 1169489.813 814062.9282 2132248.95 1412788.642 1885938.778 1351580.061 1354808.606 929767.1362 36369.46122 35945.05255 34394.95184 46599.33297 2218021.29 2312737.476 2409027.099 2183783.343
Phytosphingosine 934429.8276 1070867.85 1945683.357 1769809.243 3584307.708 2728219.779 6156324.993 4718221.138 5023701.637 3553377.267 2932005.71 2158317.585 1848191.802 1300038.619 3582381.676 3596308.322 5684132.586 4311839.83 6586599.022 5796204.161 2058378.457 1658644.846 1776785.688 1320816.581 3130440.741 1858258.117 2495304.06 2144666.598 1847823.941 1090184.295 31191.05129 32780.81364 113359.6873 111772.7009 1397313.169 943737.6357 1062163.64 1564732.248
4760 142725.2454 129719.3031 91591.86519 84899.23758 157600.6005 140020.1724 154637.2997 158593.6907 163429.834 139791.3183 186677.4546 163639.4077 183187.1647 158431.7472 186552.5533 188009.8219 149311.4424 134214.8235 318511.9941 205094.3621 254587.2384 393412.7847 621977.0215 385980.171 193544.1685 168083.3703 5852500.878 4377665.934 262700.9351 219034.9886 27904.07985 30841.8111 32377.37362 35287.36446 263438.5496 264570.5718 357313.1921 221787.2495
3-Ureidopropionic acid 5344191.872 4630196.738 2670516.23 2439470.215 4333243.825 3392197.789 2140644.716 1841970.74 2516990.671 1687604.28 3383250.822 2739291.528 3120470.633 2529825.704 3009445.784 2793952.594 1650794.275 1400291.165 2814305.105 2725926.911 3028455.033 2520062.272 5363856.294 3817267.533 2597582.56 2157552.925 4054433.682 3735717.033 5062925.338 4507357.25 26744.05221 28508.48267 29242.7116 29724.79577 3440791.063 3354459.442 3344993.697 3454133.041
3-Hydroxy-5-methoxy-6-methyl-2,3-dihydro-4H-pyran-4-one 3516583.401 3065130.31 2089186.811 1932880.814 2492859.384 2402751.744 4246008.856 3506321.493 5989467.468 3970749.492 4959309.16 2997393.015 4632574.767 4168087.32 3035412.421 3128148.255 3717945.148 3005833.243 3477643.409 3664153.348 2772165.427 2916919.181 1506641.189 1297424.654 2526444.924 1919134.756 2851489.768 2452784.4 1689017.506 1475213.377 28782.23835 33794.0481 38094.47101 37891.06508 2418943.682 2242308.114 2582189.601 2302536.795
leu-lys 5496569.344 4692136.512 2473557.89 2294700.694 4083953.435 3111826.184 2455474.098 1264127.888 1580774.092 700550.3177 2492334.915 1787636.01 2120888.674 1782198.69 2078792.653 1872942.113 2118477.639 2025915.221 1784890.121 1482175.88 3265805.057 2318293.715 3129830.58 2498366.998 2360965.652 1367358.822 3135029.543 2555389.935 4280743.883 3333200.835 24316.27714 24792.96163 61953.93389 25587.71785 3049126.442 3112608.251 3433955.971 2932339.135
N-Acetyl-L-alanyl-L-alanyl-L-alanine 2975127.598 2503643.77 2223097.928 2243904.228 3161732.815 2323943.922 3207274.887 2283547.576 3609623.615 2505623.784 4974687.037 4181065.321 4808722.944 3742817.151 3512615.55 4104799.659 3260098.644 2450800.415 4042709.249 3311194.848 3899621.114 2889280.653 2767361.381 2160638.411 3307230.495 2419802.849 5612981.869 4537768.378 3645834.298 3146076.394 37656.38422 35024.50959 35650.64064 33589.60908 3080966.801 2698169.796 3144367.302 2930708.174
entadamide A 1515620.416 1413928.253 1379459.996 1415234.317 2800170.984 2836603.629 4988221.475 4502365.872 7237938.954 6298470.317 1260885.684 1204379.373 1432706.214 1340582.95 1939683.392 2094021.581 2163880.97 2042040.603 4414410.102 4334925.542 1199906.693 1074239.626 1600475.864 1166093.493 3798004.157 2336461.169 6108230.985 4871028.978 10891249.27 3515251.386 23365.34405 95638.37799 146910.0457 174623.6386 1061463.227 3872310.547 3872310.547 9481993.093
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 4026122.66 2956975.47 1142932.525 1091815.621 1661439.563 1339144.732 3031411.414 2831936.715 4482400.904 2916810.884 3067716.497 2655738.261 2200972.147 2390639.479 2283350.186 2552736.694 1242211.146 1058943.572 2880627.765 2713077.145 4183115.957 3385153.056 2249882.618 1881873.657 1957645.216 1702202.22 5635424.932 4975482.493 4505225.867 3678419.726 66258.36411 29021.04986 42473.0406 30159.20379 2611650.545 2367100.533 2578135.418 2550296.646
L-decyline 2538439.654 2127046.453 2497192.329 2712413.645 2881909.457 3271096.389 2102066.39 1449742.558 3022591.587 2672781.935 4596695.048 4087316.484 2818829.588 2811251.304 3503535.326 3033079.922 1659412.392 1471256.026 5433419.638 4702369.119 1608568.699 1517288.799 709003.0532 732508.8684 3527412.603 2406803.668 2873598.072 2528516.931 975993.7367 1273040.22 64054.06648 76896.00605 117000.1467 257562.1273 2005815.144 1474777.936 1748440.568 1995618.596
2-methoxyacetaminophen sulfate 2418352.636 1997443.089 404200.3157 770446.6341 1677672.765 1425326.392 773970.3323 549383.0707 1084525.534 787105.4742 3230418.529 2878365.545 1601538.086 1397002.229 1291086.953 1296680.283 559140.3161 469600.8588 1165747.196 639924.2244 2859447.23 2357540.418 2340120.263 1849650.585 2482891.658 1921473.399 3435362.14 2878075.064 5482717.634 4447794.579 20236.00115 20170.31395 20349.96169 19441.83482 1652114.145 1593390.743 1662208.189 1629198.587
1726196 2285025.023 1779060.373 1098226.685 1030970.241 1663841.283 1339553.079 3951580.35 2405592.437 4658486.018 2140064.192 4009497.948 3212022.805 4739214.553 4324050.593 2411603.382 2487400.146 2627092.488 2550438.739 2927604.899 3074914.81 3022201.458 2226310.648 2227120.667 1720522.967 3503938.556 2352548.463 3742678.932 2899065.293 3843362.153 2482899.76 17521.38354 28351.31218 32656.82018 25502.99276 1162711.521 1111803.605 1237879.268 1113607.615
thr-lys 2414116.661 2435751.857 1493730.998 1744931.996 2772694.34 2474406.098 2684624.069 2160836.87 1629208.316 1246837.067 3851257.98 3196020.638 3533802.21 3347997.928 3434896.611 3658724.953 3337688.196 4370506.285 2656073.865 2712426.613 3175716.719 2469942.331 5444358.043 3825328.082 4044373.865 3415735.783 3744680.908 3059579.328 4048901.267 3349089.209 31293.33388 29661.60946 26966.61127 24943.34135 2641444.723 3141822.091 2930982.326 2736138.344
pentabamate 1938586.316 1854503.772 1427193.36 1325628.963 1436978.123 1043462.686 2695311.992 2219610.102 3830989.384 2865376.398 5095767.818 4180619.706 3631654.347 3081915.992 3267476.718 3547999.154 3606625.367 3450838.19 3641082.343 4063803.911 3484881.061 2680785.271 1889159.247 1672328.359 2849950.247 2398180.188 3689708.778 2979519.027 2770119.507 2431604.417 28009.87177 88987.94865 110733.6007 29258.81671 814310.4984 779095.8068 871393.9821 782246.7299
DL-2,6-Diaminopimelic acid 5317255.477 4537411.412 1495451.714 1421762.98 3233243.351 2468612.717 1066036.472 861469.4119 1370350.596 1059431.757 3704991.488 3122494.471 2047219.895 1911283.597 1587727.273 1733039.674 1018069.107 811406.9183 1036099.536 984652.4737 2299007.261 2087997.902 3874636.44 3129466.71 2381798.071 2124871.708 2644118.009 2241982.579 5008950.723 4038435.446 25292.18107 22794.76844 20861.12892 19554.12252 2898285.69 2651067.13 2603462.999 2893397.668
9-Nitrooleate 1347568.363 1339511.405 3037092.492 2897359.514 5074309.019 4056866.313 3538553.648 2846357.928 2863886.306 1986632.178 5179055.196 3985455.242 1730751.917 1275638.776 2447756.129 2656586.675 2666590.504 2296514.334 1970664.298 1806524.623 1048215.431 988214.68 689168.2299 563482.2568 1752169.729 1272128.913 324988.2971 281162.3093 785562.5476 668520.8688 32627.49774 52101.92273 50453.63005 54041.08719 1482083.674 1272821.605 1478482.359 1415201.549
MW5604750 1575581.078 1956123.152 2797592.81 2713297.035 2507538.077 2217693.689 3418953.77 3778274.253 4666371.348 4133883.088 3211920.507 3683658.767 3058603.234 3551329.257 2736126.604 2519334.05 3443822.897 3007525.856 2388839.972 2381394.608 3438264.064 3828433.309 3778420.038 2464925.205 4186141.092 3777366.401 5258917.653 4887715.595 4266340.099 2517237.218 25420.84749 23346.06842 21732.52168 20559.90615 3065895.514 3152360.609 2875988.901 3152502.978
3-(Butylsulfinyl)-L-alanin 1473016.432 1237880.319 1082072.235 1033845.45 1847669.236 1459209.736 558180.4246 501055.0496 738332.819 574278.0141 1911044.515 1622129.603 881785.8169 841156.3389 1826202.117 1868456.559 737381.372 688982.5501 1169268.865 1221942.928 2534402.674 2114656.786 3686727.305 2881474.638 3037749.748 2249822.726 4318618.526 3563632.163 5408049.585 4305245.883 23772.74205 20467.17453 24224.20375 20305.07555 2410107.423 1988521.195 2115732.899 2379072.523
HMBA 1482774.615 1202291.591 1100212.251 933429.189 1791427.628 1607261.635 2407204.202 1895106.124 2657183.362 1536968.804 3374384.399 2821282.442 1869901.022 1603361.67 1850777.286 1784774.057 1502302.03 1219371.145 2607820.584 2306012.5 2608987.91 2564750.049 1823372.196 1327546.02 2372918.248 2320002.66 5295888.178 4274399.716 3156371.788 2708808.37 38000.45176 38691.71885 80053.72372 60049.15642 1337014.187 1471671.15 1472688.432 1327652.348
4-Amino-DL-phenylalanine 188673.7492 115648.3849 258932.9519 300119.4515 190182.1886 274042.1874 400095.2982 305956.1102 368517.0224 294900.3007 299094.8558 313319.8159 299761.1129 255082.2558 158162.334 214953.5269 290990.326 211379.6694 386411.3157 257902.9825 731218.6762 697919.028 656979.6461 669287.5188 473488.0359 364280.4875 5329988.467 4510770.851 834925.4609 559730.5628 44575.33946 62749.83706 84923.69118 50911.432 474518.8774 544191.4561 496810.4871 483622.7377
N-[(5E)-5-Heptenoyl]glycine 1529105.795 1558439.067 573836.6803 478035.3944 1068133.264 1017185.679 1344174.92 1518709.358 1540190.925 1913805.847 3056064.941 3175170.341 1430204.433 1598406.003 901777.9023 782748.4115 711908.0995 557450.3907 938317.3911 793981.8103 1721596.704 1990781.349 1230588.233 1154232.557 1960730.593 1307978.893 3743953.932 2754943.517 5743847.428 4051287.357 41072.63935 29948.62655 25761.57505 28623.4056 2336660.413 1900775.946 2172122.769 2286143.108
Allantoic acid 1221987.304 1150982.824 671692.3578 678565.9451 1173536.69 968538.2656 476173.5708 396023.4939 435072.9731 307041.0674 1007687.847 866705.4885 704708.5339 552611.01 409441.7764 375377.2544 616034.1908 555479.8378 296535.247 313036.9219 1185639.772 1075658.34 2316727.798 1841904.756 2370400.097 1728753.503 1443843.036 1188480.284 5131962.155 4298154.077 19765.84252 18811.43818 19214.47537 19474.48814 1621364.425 1467391.058 1484372.37 1617602.529
Methoxyphenamine 371839.278 398780.913 147754.5813 90199.03047 477979.3968 353147.0749 150884.9927 126822.2383 304168.3131 150030.4568 359367.1545 139254.2279 357412.8662 271157.6138 351904.8057 126319.6664 113518.6106 127013.5714 144605.1909 169505.6322 491738.8411 305303.3013 273357.4453 329603.8268 427109.8956 215707.1742 799922.0629 733475.1981 5373870.787 4902934.89 56238.05391 34623.61493 37599.03917 39570.68993 230627.729 123239.3775 285182.2794 210291.6431
Supinine 1298571.495 824182.2772 331164.9321 346045.229 1360112.477 1193128.968 927083.3881 994088.0783 1209399.62 1124348.943 3246641.177 2918074.712 4730225.483 4565320.068 876435.4912 691331.3129 3524242.641 3309068.16 1593364.343 1514944.033 1826814.549 1547801.284 1347582.039 1013463.301 3247217.357 2630447.628 767080.3926 929994.3163 3193088.613 2365946.801 198200.2338 175106.0362 69644.78091 234278.9467 1512230.905 1435924.103 1475505.74 1503480.746
3-Hydroxypyridine 508045.2392 362467.7407 331923.1022 275413.2236 408033.3876 376810.1103 226458.0802 271280.2507 360048.5884 314945.9951 283715.9478 314391.5741 4399661.76 4026997.759 254874.6689 291908.7369 2169250.584 2311267.284 334609.6166 281659.7805 252154.7513 335317.4392 1064806.928 940342.7789 4884405.671 4099147.767 820085.1944 567846.1348 1904549.97 1715796.15 92489.93117 159899.5568 167839.1885 63368.71456 1428771.844 1413746.562 1400306.093 1437229.806
dimethylformamide 4156636.601 2597970.028 675892.5405 926532.6917 1064794.459 1000751.133 1931055.828 1701611.066 1294505.091 1063231.415 5267572.935 4696794.576 5747666.869 4610726.937 3019264.349 3255281.92 2177167.164 2082286.64 2616393.72 2407427.311 4626560.875 5167024.215 1102854.789 1121474.576 4031875.812 2640351.898 3399384.662 2127904.058 2928319.389 2332618.014 312393.9131 285627.1178 259490.9559 217481.6415 1969214.169 1500799.605 1855782.107 1809547.603
heptaminol 1815841.049 1657138.671 363038.4563 476031.1448 291384.772 418787.4391 1118143.756 789130.8852 832463.5289 572921 516606.1212 399105.4761 401073.5239 464419.1808 309033.1949 323886.5594 381147.39 334972.3022 361651.155 340700.1271 531891.3472 416878.8433 864204.452 873757.1816 583615.9531 566676.1534 1102186.759 924223.3193 5483120.818 3948978.601 133329.7968 171236.9174 170797.8866 174395.5295 495998.2833 327731.6357 512198.8039 444724.499
(E)-Furazolidone 2002776.282 2456056.095 4701931.297 4895386.495 2727467.965 3004419.416 3277686.518 4223133.313 2705298.346 3743566.762 1879702.727 2300939.755 2081980.895 2475588.457 2295495.064 2916395.874 2828304.191 3025756.931 3061303.575 3179344.539 1864018.712 2320641.261 2264312.247 2972430.925 2164366.091 3324666.469 1066529.846 1350420.99 1181079.292 1442390.181 31192.70907 26462.9351 43002.69716 20613.92297 2486465.64 2498011.182 2201485.758 2563166.325
Val-Ser 3240425.051 2707440.261 1339005.515 1590755.17 822237.3339 780622.8819 1417224.469 1077903.325 4265074.622 2910809.263 2601144.51 2267801.417 2176154.09 1854731.861 1421239.811 1538062.727 1745596.004 1491096.121 1593136.563 1446003.691 2295149.32 2036632.97 2084469.935 1650545.421 1740496.804 1253865.505 3720852.833 2974002.931 1899301.436 1069148.418 24129.32865 21174.17652 28625.9184 18318.03887 2198537.832 1806097.355 1958587.791 2122931.024
trihomomethionine 356276.0932 385150.0345 853181.2345 761474.3664 1355502.189 1244753.531 523680.8287 433466.0198 1107589.628 710024.9923 3712319.12 3499854.258 1166684.801 736205.3281 638550.4688 613193.1597 1446695.499 1467465.243 806701.2744 1017448.984 1771271.775 1514102.793 991031.0958 796335.2848 2550295.535 1786832.759 1873971.202 1826167.625 5023889.696 3969258.673 28693.84463 31113.69677 33693.36342 35023.92193 1036705.783 701865.1521 1112676.2 907522.8153
4193 898895.9884 740049.4904 4202234.669 4607546.921 965286.1589 914807.0438 401207.5109 388362.5625 269387.0287 194147.0629 285589.4617 152045.5553 4547224.99 3979129.651 965266.1892 749114.5915 167648.8439 157169.0014 259739.8011 229619.3719 232638.9798 228743.3505 841728.0063 754737.1257 435364.0978 248044.8534 297049.1305 269247.2128 232985.8414 212882.7074 19943.49502 18074.04066 17546.81842 19025.52903 1115982.69 1005099.868 1066429.106 1091297.413
cys-asn 1526976.082 1132994.116 700696.1948 776671.2499 4197467.17 3144346.16 686041.2846 597413.0824 1073199.153 751838.27 122628.9899 73711.41639 168798.4223 76719.14233 138130.1842 123521.9834 82030.84517 66382.24649 206800.1102 172053.1716 895486.0852 790269.7402 2485308.734 2085112.341 417222.9467 289571.9997 416582.1167 308202.901 728142.7984 535961.4466 26541.44037 27236.69056 27606.24321 26590.00221 442377.7459 352189.0286 547942.395 376135.5244
Taurine 176478.3239 181693.9649 578111.8545 77594.94502 209416.5181 104022.0726 94570.3421 1157740.965 205622.8934 114003.8738 3125564.434 2928188.268 436631.5453 288934.052 127589.1444 1264257.909 263972.7468 119419.4264 198161.5909 170490.0902 587089.3909 329535.4719 412428.1937 197116.4701 105551.022 67604.22606 481983.7254 100405.5121 217279.3266 677310.1312 3395.817386 4489.289304 6076.0025 9162.698332 877229.1952 920658.0213 868312.517 114816.3463
Xylitol 1505648.149 794651.1391 302294.3306 306763.6936 967725.2568 506162.4282 1450202.686 820070.4123 2367409.294 1028985.663 2308780.822 1380263.291 997061.3798 675258.0265 914423.416 838374.6989 416559.8121 326121.3267 905288.2845 764257.8939 525408.6859 326282.1018 271708.8627 307007.2571 674920.3674 529993.5833 1636802.44 930561.291 764985.684 643675.3722 182755.1547 216757.2349 237789.8174 328131.9123 875690.8129 447741.2537 694029.3763 900049.4908
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 1480083.418 959147.0193 1021746.281 912728.9272 737027.2748 434705.4109 2085443.475 1083149.903 2055808.133 914032.3845 2014890.084 1418829.942 1608064.623 1063269.321 1771245.16 1514557.756 1449696.51 720351.2952 2321274.785 2288832.903 1270990.083 1104872.778 531063.17 496301.3382 1392150.294 936035.2305 2454120.667 1505585.305 1596731.743 963459.1089 12098.80246 13748.87007 14889.95731 16643.73355 1402782.994 838398.3198 1321006.351 1285032.672
L-(+)-Leucine 493796.997 453013.415 22693.05678 428395.3249 400408.6589 113131.4697 677031.9447 368751.971 1049131.486 857349.7352 791286.9283 27481.4589 442399.6114 446461.923 424418.5117 451408.3446 468657.1065 439448.6148 50578.38392 66753.5281 246297.0067 52892.8014 314054.4701 50203.66074 549051.9942 495128.6835 143572.2233 256750.9359 343405.4939 773269.4133 68130.73775 172217.1526 270959.2927 370061.426 221056.9712 120610.4689 440369.494 120610.4689
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Creatinine 31.91 113.05894 3.1 DDRJAANPRJIHGJ-UHFFFAOYSA-N 13 568 HMDB00562 C00791 588
.alpha.-Aminoadipic acid 60.64 161.06856 6.375 OYIFNHCXNCRBQI-UHFFFAOYSA-N 320 456 HMDB00510 469
Creatine 55.22 131.06938 8.375 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
N-(tert-Butoxycarbonyl)-L-leucine 50 231.14663 3.764
(17Z,21R)-27-Amino-24-hydroxy-24-oxido-19,23,25-trioxa-24lambda~5~-phosphaheptacos-17-en-21-yl (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoate 59.88 749.53495 1.817
6-Methylnicotinamide 56.45 136.06347 5.11 IJXDURUAYOKSIS-UHFFFAOYSA-N 272 86975 96351
D-(+)-Proline 35.56 115.06341 6.847 ONIBWKKTOPOVIA-SCSAIBSYSA-N 1783 8640 HMDB03411 C00763 8988
L-Norleucine 53.85 131.09453 5.346 LRQKBLKVPFOOQJ-YFKPBYRVSA-N 1824 9103 HMDB01645 C01933 21236
L-Phenylalanine 58.54 165.07881 4.973 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
N,N-Diethylethanolamine 54.55 117.11541 3.313 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
D-(+)-Pyroglutamic Acid 58.33 129.04249 9.173 ODHCTXKNWHHXJC-GSVOUGTGSA-N 417 388752 HMDB00805 C02237 439685
2,2'-Iminodipropan-1-ol 50 133.11013 3.123
DL-Serine 42.11 105.0427 9.195 MTCFGRXMJLQNBG-UHFFFAOYSA-N 2964 597 C00716 617
Adenosine 76.47 267.09618 2.611 OIRDTQYFTABQOQ-KQYNXXCUSA-N 297 186 HMDB00050 C00212 60961
L-Isoleucine 57.89 131.09454 5.708 AGPKZVBTJJNPAG-WHFBIAKZSA-N 2244 6067 HMDB00172 C00407 6306
Hypoxanthine 45.45 136.03826 3.558 FDGQSTZJBFJUBT-UHFFFAOYSA-N 441 768 HMDB00157 C00262 790
1-Methylhistidine 62.5 169.08493 10.737 BRMWTNUJHUMWMS-UHFFFAOYSA-N 125 312567 352019
Inosine 73.68 268.08027 3.56 UGQMRVRMYYASKQ-KQYNXXCUSA-N 1234 5799 HMDB00195 C00294 6021
N-Undecanoylglycine 64.04 243.18315 1.475
Triethylamine 50 101.12068 2.506
N-[(2S,3R,4E)-1-{[4-O-(beta-D-Galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxy-4-octadecen-2-yl]dodecanamide 23.4 805.56057 1.781
2,6-Dimethylpyrazine 21.43 108.06881 9.311 HJFZAYHYIWGLNL-UHFFFAOYSA-N 6563 7650 HMDB35248 7938
D-PANTOTHENIC ACID 62.22 219.11026 2.448 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
Dipropylene glycol dimethyl ether 28.21 162.12542 1.448
L-(-)-Methionine 65.22 149.05088 6.124 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
3-Methylsulfolene 10 132.02434 6.125
N-Methylhistamine 45 125.09539 9.309 PHSPJQZRQAJPPF-UHFFFAOYSA-N 317 888 912
Tris(2-butoxyethyl) phosphate 54.17 398.24315 1.313 WTLBZVNBAKMVDP-UHFFFAOYSA-N 934 6292 C14446 6540
NP-018660 45.31 226.15667 1.348
DL-Lysine 41.18 146.10545 12.83 KDXKERNSBIXSRK-UHFFFAOYSA-N 482 843 C16440 866
S-(-)-Willardiine 10 199.06087 7.218
1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine 33.33 751.5454 1.75
L-Tyrosine 64.29 181.07377 6.675 OUYCCCASQSFEME-QMMMGPOBSA-N 2255 5833 HMDB00158 C00082 6057
Pipecolic acid 53.85 129.07889 12.937 HXEACLLIILLPRG-UHFFFAOYSA-N 548 826 849
DL-Homoserine 61.54 119.05835 8.504
L(-)-Pipecolinic acid 36.36 129.07896 6.732 HXEACLLIILLPRG-YFKPBYRVSA-N 1813 388365 HMDB00070 C00408 439227
trans-3-Indoleacrylic acid 62.5 187.06309 5.519 SXOUIMVOMIGLHO-AATRIKPKSA-N 928 10607876 HMDB00734 5375048&
3-Acetyl-2,7-naphthyridine 12.5 172.06336 2.607
2'-Deoxycytidine 38.24 227.09033 3.736
streptidine 40 262.13838 8.388
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(1Z)-1-octadecen-1-yloxy]propyl (8Z,11Z,14Z,17Z)-8,11,14,17-icosatetraenoate 58.93 751.54739 1.901
Trimethylamine N-oxide 21.05 75.06876 3.894
Tris(hydroxymethyl)aminomethane 69.23 121.07398 8.259
Cytidine 46 243.0851 4.636 UHDGCWIWMRVCDJ-XVFCMESISA-N 364 5940 HMDB00089 C00475 6175
ISOXYL 18.75 211.13182 1.685 JLLJHQLUZAKJFH-UHFFFAOYSA-N 1643 38009 C18432 41648
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 60.53 208.14619 1.33
Caffeine 21.88 194.08021 1.55 RYYVLZVUVIJVGH-UHFFFAOYSA-N 338 2424 HMDB01847 C07481 2519
Deanol 30 89.08448 4.794
Leu-Val 68.42 230.16284 8.74
Nicotinamide 30 122.04799 1.772 DFPAKSUCGFBDDF-UHFFFAOYSA-N 517 911 HMDB01406 C00153 936
Benzoxazolone 27.27 135.03178 2.011
3-Methylcyclopentene 50 82.0785 2.804
Cyclohexylamine 33.33 99.10504 2.804 PAFZNILMFXTMIY-UHFFFAOYSA-N 7281 7677 HMDB31404 C00571 7965
Nudifloramide 50 152.05836 2.011
5-Methyl-2-octyl-3(2H)-furanone 80 210.16178 1.364
(3Z)-3-Methyl-3-decenoic acid 72.5 184.14627 1.358
DL-Alanine 17.65 89.04811 8.392 QNAYBMKLOCPYGJ-UHFFFAOYSA-N 826 582 C01401 602
Cyprodenate 45.95 227.18835 1.364
S-Allyl-L-cysteine 41.57 161.0508 3.165
6-Methylquinoline 16.67 143.07341 1.374 LUYISICIYVKBTA-UHFFFAOYSA-N 2933 6792 HMDB33115 7059
11-Aminoundecanoic acid 43.24 201.17263 3.802
Cytosine 66.67 111.0434 3.742 OPTASPLRGRRNAP-UHFFFAOYSA-N 365 577 HMDB00630 C00380 597
Timonacic 41.18 133.01966 5.604
Bis(methylbenzylidene)sorbitol 32.18 386.17196 1.386 WOOQSKAMMPIQIW-HCXPZJNHSA-N 7439 90474944
Cyclopamine 45.24 411.31312 1.607
Hypotaurine 45.45 109.01999 8.674 VVIUBCNYACGLLV-UHFFFAOYSA-N 440 96959 HMDB00965 C00519 107812
L-Histidine 60 155.0693 11.955 HNDVDQJCIGZPNO-YFKPBYRVSA-N 473 6038 HMDB00177 C00135 6274
N-Acetylhistamine 54.55 153.0901 4.972 XJWPISBUKWZALE-UHFFFAOYSA-N 316 62805 HMDB13253 C05135 69602
Adenine 28.57 135.05435 2.349 GFFGJBXGBJISGV-UHFFFAOYSA-N 296 185 HMDB00034 C00147 190
2-(Diethoxymethyl)furan 12 170.09498 1.392
Acetohydroxamic acid 40 75.03261 8.996 RRUDCFGSUDOHDG-UHFFFAOYSA-N 6541 1913 HMDB14691 C06808 1990
PPG n7 45 424.30306 1.457 OWRNLGZKEZSHGO-UHFFFAOYSA-N 5473 12827211
PPG n6 39.13 366.26107 1.471 UDOJNGPPRYJMKR-UHFFFAOYSA-N 5467 12827208
pro-cys 42.86 218.07223 2.42
Glycocyamine 33.33 117.05405 8.555 BPMFZUMJYQTVII-UHFFFAOYSA-N 434 743 HMDB00128 C00581 763
Acetylarginine 88.89 216.12214 9.035 SNEIUMQYRCDYCH-UHFFFAOYSA-N 4035 92866 102807
(3R,6aR,7S,12aS)-5,6,6a,7,8-pentahydroxy-3-methyl-1,2,3,4,5,6,6a,7,12,12a-decahydrotetraphene-1,12-dione 17.65 382.09492 1.322
Dodec-11-enoic acid 55.17 198.16178 1.481
L-Kynurenine 75.61 208.08461 5.062 YGPSJZOEDVAXAB-QMMMGPOBSA-N 478 141580 HMDB00183 C00328 161166
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 12.5 150.05399 2.087 PQKCWHQSKRXSPN-UHFFFAOYSA-N 4332 10437318
5-Hydroxyindole-3-acetic acid 46.67 191.05799 5.079 DUUGKQCEGZLZNO-UHFFFAOYSA-N 256 1760 HMDB00763 C05635 1826
lentiginosine 46.88 157.1102 4.897
L-(+)-Arginine 61.54 174.11155 12.319 ODKSFYDXXFIFQN-BYPYZUCNSA-N 2977 6082 HMDB00517 C00062 6322
Pyridoxal 26.32 167.05792 5.073 RADKZDMFGJYCBB-UHFFFAOYSA-N 567 1021 HMDB01545 C00250 1050
g-Guanidinobutyrate 71.43 145.08514 6.185 TUHVEAJXIMEOSA-UHFFFAOYSA-N 233 486 HMDB03464 C01035 500
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 85.23 501.28437 2.921
1774244 45 173.11629 3.974
N3,N4-Dimethyl-L-arginine 71.43 202.14279 10.934
D-a-Tocopherol 43.55 430.37675 1.292
2,2,6,6-Tetramethyl-4-piperidinol 58.33 157.14649 3.405 VDVUCLWJZJHFAV-UHFFFAOYSA-N 2886 68000 75471
ET8750000 28.57 69.0584 6.842
Diethanolamine 41.94 105.07929 6.742 ZBCBWPMODOFKDW-UHFFFAOYSA-N 1792 13835604 HMDB04437 8113&
Guanosine 46.43 283.09124 4.827 NYHBQMYGNKIUIF-UUOKFMHZSA-N 1228 6544 HMDB00133 C00387 6802
4-Pyridineacetic acid 35.29 137.0476 6.487 PAEXAIBDCHBNDC-UHFFFAOYSA-N 244 31540 34228
Triethanolamine 65 149.10515 6.335 GSEJCLTVZPLZKY-UHFFFAOYSA-N 750 13835630 HMDB32538 7618
7-(tert-butyl)-4-imino-1,2,3,4,5,6-hexahydropyrido[3,4-d]pyridazine-1,5-dione 22.45 234.11141 4.503
(2E,4Z,12E)-1-(1-Piperidinyl)-2,4,12-octadecatrien-1-one 45.33 345.30273 1.617
1-Methylimidazoleacetic acid 38.89 140.05846 6.18 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
Hippuric acid 41.18 179.05791 2.433 QIAFMBKCNZACKA-UHFFFAOYSA-N 439 451 HMDB00714 C01586 464
Prolylleucine 71.74 228.14712 6.108 ZKQOUHVVXABNDG-IUCAKERBSA-N 559 392116 444109
cis-4-Hydroxy-D-proline 25.74 131.05902 8.301 PMMYEEVYMWASQN-QWWZWVQMSA-N 347 802 HMDB60460 C03440 440014
Guvacine 52.38 127.06324 2.435
(R)-3-hydroxybutyrylcarnitine 10 247.14175 6.683
Phenylacetylglycine 60 193.07368 2.347 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
LU3453000 50 84.02103 5.761
2-(3-phenylpropyl)oxolane 63.64 190.13565 1.324
Bis(2-ethylhexyl) phthalate 43.75 390.27673 1.278 BJQHLKABXJIVAM-UHFFFAOYSA-N 30 21106505 8343
Asparagine 51.85 132.05343 9.256 DCXYFEDJOCDNAF-REOHCLBHSA-N 326 231 HMDB00168 C00152 6267
Dihydrothymine 33.33 128.05861 8.677 NBAKTGXDIBVZOO-UHFFFAOYSA-N 398 84456 HMDB00079 C00906 93556
(E,E)-2,4-Dodecadienal 69.23 180.15129 1.334
PPG n5 33.33 308.2194 1.501 AQRQHYITOOVBTO-UHFFFAOYSA-N 5464 8011965 9836244
LNK 60.61 188.11601 9.599
(3beta,14beta,25R)-Cholesta-5,8-diene-3,26-diol 54.55 400.33361 1.321
PPG n10 43.9 615.45531 1.415 MCVKSYYBBHNAFN-UHFFFAOYSA-N 5476 87390959
L-Glutamic acid 58.33 147.05298 10.295 WHUUTDBJXJRKMK-VKHMYHEASA-N 470 30572 HMDB00148 C00025 33032
2908 45.45 85.08958 5.713
L-(-)-methionine 18.75 149.05092 2.359 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
3-Methylcrotonylglycine 63.16 157.0737 2.224 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485
N6-Me-Adenosine 9.52 281.11202 6.704 VQAYFKKCNSOZKM-UHFFFAOYSA-N 10245 1798 1869
Allantoin 57.14 158.04376 3.271
L-Cystine 52.94 240.02357 12.428 LEVWYRKDKASIDU-IMJSIDKUSA-N 467 60997 HMDB00192 C00491 67678
1,2-dioleoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine 28.95 771.57764 1.884
Tetrahydro-5-oxo-2-furanacetic acid 26.19 144.042 5.765
PEG n7 40 326.1933 1.99 XPJRQAIZZQMSCM-UHFFFAOYSA-N 1821 72017 79718
N8-Acetylspermidine 62.5 187.16835 13.332 FONIWJIDLJEJTL-UHFFFAOYSA-N 503 110264 HMDB02189 C01029 123689
5-Butyloxazole 37.5 125.08402 5.214
5-Methylcytidine 25 257.10087 4.08
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 41.38 230.16272 4.972 LJPDJTPZNJKXPW-UHFFFAOYSA-N 6752 2096434 2818159
S-Adenosylhomocysteine 50 384.12116 9.086 ZJUKTBDSGOFHSH-WFMPWKQPSA-N 592 388301 HMDB00939 C00021 439155
2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid 56.76 189.08207 2.342
2,6-Diamino-4-hexenoic acid 41.18 144.08957 2.453
PEG n6 23.08 282.16731 1.982 IIRDTKBZINWQAW-UHFFFAOYSA-N 1820 16521 17472
(3beta,4alpha,5alpha)-3-Hydroxy-4,14-dimethylcholest-8-en-7-one 36.44 428.36508 1.283
Istamycin C1 15 431.27201 2.002
1872050 56.43 229.16755 1.519
PEG n5 33.33 238.14112 1.969 JLFNLZLINWHATN-UHFFFAOYSA-N 1819 56318 62551
phosphonoacetaldehyde 16.67 123.99186 10.048
3-(3,4-dihydroxyphenyl)propanoic acid 69.23 164.04714 6.671
Adenosine 5'-monophosphate 66.67 347.0628 9.828 UDMBCSSLTHHNCD-KQYNXXCUSA-N 252 5858 HMDB00045 C00020 6083
L-(+)-Citrulline 60 175.0955 9.93 RHGKLRLOHDJJDR-UHFFFAOYSA-N 1240 9367 HMDB00904 C00327 9750
4-Methyleneglutamine 63.64 158.06896 9.936
biotinamide 20 243.10378 6.559
L(+)-2-Aminobutyric acid 50 103.06362 7.613 QWCKQJZIFLGMSD-VKHMYHEASA-N 1539 72524 HMDB00452 C02356 80283
PEG n10 17.86 475.29838 2.019 DTPCFIHYWYONMD-UHFFFAOYSA-N 3164 71989 79689
N,N-Dimethylglycine 30 103.06363 6.789 FFDGPVCHZBVARC-UHFFFAOYSA-N 498 653 HMDB00092 C01026 673
(9R)-6-Hydroxy-6-oxido-12-oxo-5,7,11-trioxa-2-aza-6lambda~5~-phosphaheptacosan-9-yl palmitate 23.81 705.52961 1.941
N-Benzylformamide 28.57 135.06833 6.676 IIBOGKHTXBPGEI-UHFFFAOYSA-N 817 72839 C15561 80654
Benzyl butyl phthalate 38.98 312.13598 1.302 IRIAEXORFWYRCZ-UHFFFAOYSA-N 29 2257 C14211 2347
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 32.08 244.08771 1.72
L-Aspartic acid 62.5 133.03749 10.83 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960
Triisopropanolamine 52.94 191.15194 3.28 SLINHMUFWFWBMU-UHFFFAOYSA-N 2688 23121 24730
Histamine 33.33 111.07988 11.898 NTYJJOPFIAHURM-UHFFFAOYSA-N 1350 753 HMDB00870 C00388 774
Diethylamine 33.33 73.0897 3.11
Sphingosine (d18:1) 80.36 299.28188 2.064
Acetophenone 46.15 120.05742 3.385 KWOLFJPFCHCOCG-UHFFFAOYSA-N 2744 7132 HMDB33910 C07113 7410
7-Methylguanine 12.5 165.06483 2.686 FZWGECJQACGGTI-UHFFFAOYSA-N 276 10883 HMDB00897 C02242 11361
2-Amino-4-[(4-aminobutyl)amino]butanoic acid 33.33 189.1475 2.443
NP-004036 72 212.14104 1.393
L-Theanine 27.27 174.10007 3.751
Luciduline 46.48 207.16236 1.429
N-Methylcaprolactam 59.57 127.09961 2.347 ZWXPDGCFMMFNRW-UHFFFAOYSA-N 1415 16434 17369
Homo-L-arginine 78.69 188.12718 11.95
NP-022512 25.49 410.28894 11.717
1,1,6-Trimethyl-1,2-dihydronaphthalene 63.64 172.12501 1.33
Valylglutamine 75 245.13725 9.176
Leu-Leu 40.48 244.17823 2.196
N-acetyl-L-2-aminoadipic acid 81.82 203.07917 5.099
2-Quinolinecarboxylic acid 13.04 173.04744 1.713 LOAUVZALPPNFOQ-UHFFFAOYSA-N 1390 6857 HMDB00842 C06325 7124
Xanthine 35.29 152.03319 2.394 LRFVTYWOQMYALW-UHFFFAOYSA-N 781 1151 HMDB00292 C00385 1188
1,2,4-Butanetriol 22.22 106.0633 1.448
1-(3-Amino-2,3-dideoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione 27.78 241.10589 6.596
N-Nitrosodimethylamine (NDMA) 28.57 74.04852 3.017 UMFJAHHVKNCGLG-UHFFFAOYSA-N 3400 5894 HMDB31419 C14704 6124
6-Aminonicotinic acid 36.36 138.04264 2.656 ZCIFWRHIEBXBOY-UHFFFAOYSA-N 175 17469 18496
DL-Tryptophan 66.67 408.17918 5.541 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148
PEG n11 50 519.32459 2.035 PSVXZQVXSXSQRO-UHFFFAOYSA-N 3165 73316 81260
Elaeokanine C 54.61 211.15698 1.595
Sodium [dodecanoyl(methyl)amino]acetate 50 271.21412 1.411
Irgafos 168 11.54 646.45088 1.276 JKIJEFPNVSHHEI-UHFFFAOYSA-N 575 82711 91601
N-(3,4-Dihydroxyphenyl)glutamine 63.16 254.08986 7.039
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 40.91 185.105 3.934
7,8-Dihydrobiopterin 55.56 239.1013 5.084 FEMXZDUTFRTWPE-UHFFFAOYSA-N 828 247 HMDB00038 C02953 252
Panthenyl ethyl ether 46.67 233.16238 1.38
D-(+)-Maltose 16.67 364.09777 8.506 GUBGYTABKSRVRQ-QUYVBRFLSA-N 6213 6019 C01971 6255
Imidazole-4-acetaldehyde 43.75 110.04826 11.811
N6-METHYLLYSINE 60 160.12104 12.093
thr-pro 50 216.11078 5.728
vinylglycine 46.67 101.04807 9.905
5-Methylcytosine 30.77 125.05885 3.376 LRSASMSXMSNRBT-UHFFFAOYSA-N 263 58551 HMDB02894 C02376 65040
Sedanolide 65.91 194.13075 1.391 UPJFTVFLSIQQAV-UHFFFAOYSA-N 6215 4197506 HMDB34450 5018391
(S)-(+)-2-Amino-1-propanol 60 75.06898 5.612 BKMMTJMQCTUHRP-VKHMYHEASA-N 2534 72545 80307
6-Amino-1,3-dimethyluracil 37.5 155.06931 1.683 VFGRNTYELNYSKJ-UHFFFAOYSA-N 7406 73218 81152
6-Methoxyquinoline 12.5 159.06822 4.134 HFDLDPJYCIEXJP-UHFFFAOYSA-N 2627 14170 14860
DL-Glutamine 61.4 146.06904 5.61 ZDXPYRJPNDTMRX-UHFFFAOYSA-N 2967 718 C00303 738
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 46.67 167.10568 3.945
Chlorhexidine 50 504.20198 4.616 GHXZTYHSJHQHIJ-UHFFFAOYSA-N 1798 2612 HMDB15016 C06902 9552079
MFCD01318772 34.48 183.10064 12.025
METIPRANOLOL 38.46 309.19343 2.517
C16 Lactosylceramide (d18:1/16:0) 21.43 861.6215 1.735
Hexylbenzene 39.29 162.14068 1.332
5194073 28 719.54037 1.937
L-Cysteinylglycine disulfide 64.29 297.04504 13.649
CI-976 44.74 393.28719 2.044
met-pro 32.35 246.10323 2.216
4-[(3-Acetamidopropyl)amino]butanoic acid 62.5 202.13153 7.416
MFCD10024834 42 130.11058 6.543 KLZGKIDSEJWEDW-UHFFFAOYSA-N 514 109095 HMDB02064 C02714 122356
Urocanic acid 33.33 138.04276 2.095 LOIYMIARKYCTBW-OWOJBTEDSA-N 770 643824 HMDB00301 C00785 736715
n-Amylbenzene 23.08 148.12514 1.344
3-Thiomorpholinecarboxylic acid 58.82 147.03526 4.115
EDDA 63.64 176.07957 10.288
4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 16.67 239.09417 3.363
PEG n12 86.67 563.35064 2.054 WRZXKWFJEFFURH-UHFFFAOYSA-N 3166 73305 81248
Tegaserod 21.05 301.18836 3.336
butoctamide 69.12 315.20396 2.113
nylon cyclic dimer 41.67 226.16786 1.932
4-(Stearoylamino)butanoic acid 23.94 369.32428 1.34
2-Amino-4-methylpyrimidine 42.86 109.06426 11.862
2560 60 98.07321 1.422
NP-021797 73.68 231.18311 1.728
N-Acetyl-L-leucine 61.9 173.105 2.052 WXNXCEHXYPACJF-ZETCQYMHSA-N 512 1918 HMDB11756 C02710 70912
N-lauroylglycine 59.57 257.19865 1.388
NP-020454 48 115.09976 2.873
Leucylproline 71.43 228.14732 5.649 VTJUNIYRYIAIHF-IUCAKERBSA-N 468 3196828 3977067
7,8-Bis(hydroxymethyl)-1,4a-dimethyl-3,4,4a,5,6,7-hexahydro-2H-benzo[7]annulen-2-one 33.78 250.15651 1.493 DPBOXKYWJVXMAW-UHFFFAOYSA-N 7612 22369916 45359408
3-Benzoyl-1-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazin-4-one 25 161.04836 5.653 GSXCOGAWVBOFPW-UHFFFAOYSA-N 3832 2026545 2745060
Val-lys 68 245.17372 12.707
Acetoacetanilide 22.22 177.07878 5.541 DYRDKSSFIWVSNM-UHFFFAOYSA-N 2635 7311 7592
3-Hydroxytridecanoic acid 50 230.18788 1.417
3-Buten-1-amine 100 71.07402 14.287
EJ4025000 15.38 158.14186 13.124 YGJHZCLPZAZIHH-UHFFFAOYSA-N 3403 12954 C19277 13542
N,N-Bis(2-hydroxyethyl)formamide 41.67 133.07383 7.458
NP-020014 44 236.17727 1.332
n-Ribosylhistidine 24.53 287.11098 10.811
Imidazoleacetic acid 37.5 126.043 8.263 PRJKNHOMHKJCEJ-UHFFFAOYSA-N 442 86856 HMDB02024 C02835 96215
(2S)-2-Amino-8-hydroxyoctanoic acid 64.29 175.12066 7.914
NP-001346 60 297.08901 1.926
NP-011548 56.52 315.27706 1.337
3-Ethylphenol 16.95 122.07314 1.434
3165 54.55 112.08887 1.41
Valylvaline 67.24 216.14725 8.682
4-Acetamidobutanoic acid 50 145.07372 2.119 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189
2-Arachidonoyl glycerol 75.95 395.30377 1.327 RCRCTBLIHCHWDZ-DOFZRALJSA-N 4740 4445451 HMDB04666 C13856 5282280
Pyridoxamine 66.67 168.08975 8.531 NHZMQXZHNVQTQA-UHFFFAOYSA-N 568 1023 HMDB01431 C00534 1052
Tyramine 25 137.08394 3.394 DZGWFCGJZKJUFP-UHFFFAOYSA-N 1758 5408 HMDB00306 C00483 5610
1-(5-Amino-5-carboxypentyl)-5-oxoproline 60.49 258.12135 2.301
9-Oxohexadecanoic acid 52.63 270.2191 1.351
2-(Diethylamino)ethanol 36.07 117.11538 2.475 BFSVOASYOCHEOV-UHFFFAOYSA-N 2816 13842001 HMDB33971 7497
a-Lactose 59.09 359.14234 8.501
1,4-Nonanediol diacetate 30.16 244.16818 1.343
(+)-syringaresinol 24.49 418.16191 1.515 KOWMJRJXZMEZLD-HCIHMXRSSA-N 7455 391324 C10889 443023
Norketamine 57.89 223.07614 1.587 BEQZHFIKTBVCAU-UHFFFAOYSA-N 851 110322 123767
N-Acetyl-L-carnosine 59.18 268.11674 9.284
N,N-Dihydroxy-L-tryptophan 40.91 236.07938 5.53
Ginkgotoxin 30 183.08919 2.439
Purinol 15.69 136.03839 5.409
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl formate 37.25 182.13053 1.396
4129939 23.26 165.04572 2.397 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 2246 139840 C02989 158980
4-Hydroxybenzaldehyde 27.27 122.03678 6.676 RGHHSNMVTDWUBI-UHFFFAOYSA-N 234 123 HMDB11718 C00633 126
Putrescine 80 88.10054 14.291 KIDHWZJUCRJVML-UHFFFAOYSA-N 3394 13837702 HMDB01414 C02896 1045
Pivagabine 40.48 187.12066 1.695
PEG n13 40 607.37683 2.077 AKWFJQNBHYVIPY-UHFFFAOYSA-N 3167 78633 87168
Isobutyric acid 30 88.05281 1.441 KQNPFQTWMSNSAP-UHFFFAOYSA-N 2753 6341 HMDB01873 C02632 6590
(2E)-3-(Carbamimidoylsulfanyl)acrylic acid 33.33 146.01493 7.992
Propyl (9E)-12-hydroxy-9-octadecenoate 74.07 340.29574 1.257
acetoacetic acid 23.08 102.03188 7.749
L-Methionine sulfoxide 41.03 165.0458 9.165 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 2246 139840 C02989 158980
Spiroxamine 29.85 297.26652 1.365 PUYXTUJWRLOUCW-UHFFFAOYSA-N 94 77719 C11124 86160
pro-met 37.17 246.10336 1.402
S-3-oxodecanoyl cysteamine 61.29 245.14446 1.933
L(+)-Ornithine 50 132.08986 12.963 AHLPHDHHMVZTML-BYPYZUCNSA-N 3215 6026 HMDB00214 C00077 6262
8-Azabicyclo[3.2.1]octan-3-ol 16.67 127.09981 1.347
3-Aminosalicylic acid 21.74 153.04235 2.015 IQGMRVWUTCYCST-UHFFFAOYSA-N 192 61723 HMDB01972 68443
Rimantadine 12 179.16722 1.453 UBCHPRBFMUDMNC-UHFFFAOYSA-N 3448 4893 HMDB14621 C07236 5071
Carbocysteine 18.75 179.02491 4.586 GBFLZEXEOZUWRN-UHFFFAOYSA-N 7555 1050 HMDB29415 1080
N-(2-Cyanoethyl)-L-glutamine 45 199.09556 8.524
2,3-Dihydroxybutanamide 38.89 119.05835 4.94
N-Nonanoylglycine 56.58 215.15197 1.631
Tussilagine 37.5 199.1207 5.354
2595 47.06 192.15127 1.337
4-Sulfanyldihydro-3(2H)-furanone 32.61 118.0089 6.616
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 56.25 161.06859 5.308 VNYJDSJLCWDYJK-UHFFFAOYSA-N 4223 379348 428827
Hypotaurocyamine 26.67 151.04147 8.89
butalbital 15.38 224.1156 2.442 UZVHFVZFNXBMQJ-UHFFFAOYSA-N 2963 2387 2481
PPG n4 25.64 250.17731 1.518 QVHMSMOUDQXMRS-UHFFFAOYSA-N 5462 82386 91234
Prostaglandin J2 67.42 334.21438 1.383 UQOQENZZLBSFKO-POPPZSFYSA-N 9793 4444407 5280884
NPEO 53.95 325.26159 1.33 BLXVTZPGEOGTGG-UHFFFAOYSA-N 8768 23159 24773
Ketamine 79.17 237.09162 1.977 YQEZLKZALYSWHR-UHFFFAOYSA-N 1062 3689 3821
Valylproline 45.45 214.1315 6.687 GIAZPLMMQOERPN-YUMQZZPRSA-N 773 8012993 9837272
MFCD00025555 69.57 202.13158 7.729
N~2~-Acetyl-L-ornithine 45.45 174.1003 8.812
PEG n15 40 695.42927 2.121 OWTQQPNDSWCHOV-UHFFFAOYSA-N 3169 107185 120062
Cys-pro 37.78 218.07227 1.449
Guanidinoethyl sulfonate 55.56 167.03625 7.175 JKLRIMRKZBSSED-UHFFFAOYSA-N 5878 61635 HMDB03584 C01959 68340
(2S)-2-Piperazinecarboxamide 24.14 129.09016 3.875
4,6-Dimethyl-2(1H)-pyrimidinone 23.08 124.06369 10.796 WHEQVHAIRSPYDK-UHFFFAOYSA-N 6587 9136 9508
ala-cys 38.89 192.05659 2.396
5-methylthioribose 61.54 180.04524 3.335
S-Methyl-L-Cysteine-S-oxide 25 151.03007 2.763 ZZLHPCSGGOGHFW-BUKSALPDSA-N 6237 158377 182092
Carbutamide 13.64 271.09869 6.583 VDTNNGKXZGSZIP-UHFFFAOYSA-N 1961 9189 9564
N6-Acetyl-L-lysine 62.5 188.11592 8.484
Benzylideneacetone 40.74 146.073 1.337 BWHOZHOGCMHOBV-BQYQJAHWSA-N 1334 21106584 HMDB31617 637759
6-Oxo-pipecolinic acid 50 143.05807 5.311
N-Ethylglycine 50 103.06365 7.866 YPIGGYHFMKJNKV-UHFFFAOYSA-N 1789 280126 HMDB41945 C11735 316542
4-Isobutyl-2,6-dimethyl-1,3,5-dithiazinane 16.67 205.09474 2.272
S-OXY CYSTEINE 30.3 137.01445 3.286
NP-017152 33.33 247.15693 1.627
3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(4-methylpentanoyl)-2-cyclopenten-1-one 51.39 280.16705 1.504
Bethanidine 14.29 177.12632 2.127
11-Nitro-1-undecene 33.33 199.15708 1.399
2-Amino-3-methoxybenzoic acid 26.67 167.05785 2.598 SXOPCLUOUFQBJV-UHFFFAOYSA-N 1726 224233 HMDB60374 C05831 255720
5(S)-HpEPE 57.14 351.24104 1.341 NKXYOIJDQPQELO-FCWZHQICSA-N 9896 5283194
Alvameline 14.29 193.13138 7.36
Styrene 44.44 104.06265 2.617
4-Hydroxyprolylleucine 45 244.14197 6.567
2-(2-Ethoxyethoxy)ethanol 16.67 134.09421 1.562
Aceglutamide 62.5 188.07948 6.876 KSMRODHGGIIXDV-YFKPBYRVSA-N 496 158492 182230
4-Indolecarbaldehyde 18.75 145.05262 5.506 JFDDFGLNZWNJTK-UHFFFAOYSA-N 1723 295698 333703
3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl}-2,5-dihydrofuran-2-one 36.51 367.23593 1.369
L-(+)-norleucine 53.33 131.09458 1.691 LRQKBLKVPFOOQJ-YFKPBYRVSA-N 1824 9103 HMDB01645 C01933 21236
(+)-castanospermine 31.11 189.09982 2.352
Guanine 50 151.04926 3.5 UYTPUPDQBNUYGX-UHFFFAOYSA-N 436 744 HMDB00132 C00242 764
pentetrazol 10 138.0905 9.058 CWRVKFFCRWGWCS-UHFFFAOYSA-N 7362 5704 C13692 5917
(4E)-2-Amino-3-oxo-4-nonenoic acid 51.43 185.10506 1.512
1-Hexadecanoylpyrrolidine 62 309.30284 1.321
afegostat 66.67 147.0894 2.066
Prostaglandin E2 53.1 369.2513 1.452
Bis(3,5,5-trimethylhexyl) phthalate 62.5 418.30791 1.26
ACETYL PROLINE 46.88 157.07361 3.489
(2S)-3-Hydroxy-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) 59.09 281.11081 10.792
(Dimethylamino)acetaldehyde 44.44 87.06882 4.645
1,2,3,4-Tetramethyl-1,3-cyclopentadiene 45.45 122.10961 1.379 VNPQQEYMXYCAEZ-UHFFFAOYSA-N 3247 121802 138163
6-keto Prostaglandin F1? 47.06 352.22452 1.58
Papaverine 25.35 339.14674 1.501 XQYZDYMELSJDRZ-UHFFFAOYSA-N 865 4518 HMDB15245 C06533 4680
N-(2-Methoxybenzoyl)glycine 21.43 209.06842 3.192
3-Methylcyclohexanethiol 22.03 130.08097 1.351
2-Oxindole 20 133.05263 1.722 JYGFTBXVXVMTGB-UHFFFAOYSA-N 616 284794 C12312 321710
N-OLEOYL-4-AMINOBUTYRIC ACID 44.92 367.30907 1.337
8-Hydroxyquinoline 11.76 145.05262 1.735 MCJGNVYPOGVAJF-UHFFFAOYSA-N 2633 1847 C19434 1923
2-Isobutyl-3-methylpyrazine 22.22 150.11552 2.135
Benzoyl-y-tropeine 19.1 245.1413 1.343
NP-002854 54.24 238.12022 1.392
D-Alanyl-D-alanine 33.33 160.08461 4.492 DEFJQIDDEAULHB-QWWZWVQMSA-N 375 4573916 HMDB03459 C00993 5460362
Phenethylamine 31.58 121.0892 2.618 BHHGXPLMPWCGHP-UHFFFAOYSA-N 1191 13856352 HMDB12275 C05332 1001
(+/-)11(12)-EET 59.72 302.22464 1.315 DXOYQVHGIODESM-LZXKBWHHSA-N 9807 23208913 40490664
Metalaxyl 16.67 279.14627 3.214 ZQEIXNIJLIKNTD-UHFFFAOYSA-N 72 38839 C10947 42586
(2S)-2-({[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 68 251.10029 10.317
GLY-MET 18.18 206.0722 2.129
CYCLO(-SER-TYR) 51.52 250.09485 2.364
(+/-)8-HEPE 66.67 300.20882 1.356 WLOUCHKFBGGNEB-GXIKJMEPSA-N 9752 17220811 16061128
PEG n14 34.48 651.40042 2.097 ILLKMACMBHTSHP-UHFFFAOYSA-N 3168 571172 656926
Crotanecine 48 171.08925 2.348
2-Hydroxy-N-(2-hydroxyethyl)propionamide 39.29 133.07387 3.896
Xanthurenic acid 18.18 205.03736 3.945 FBZONXHGGPHHIY-UHFFFAOYSA-N 789 5497 HMDB00881 C02470 5699
oxazolidinone 21.05 87.03252 10.669
1-Linoleoyl glycerol 75.68 336.26554 1.269 WECGLUPZRHILCT-HZJYTTRNSA-N 6618 4446589 5283469
n-propylbenzene 26.67 120.09398 1.387
Glycyl-L-leucine 36.36 188.11589 7.528 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
Linoleamide 70.27 279.25597 1.383
alpha-methylstyrene 28.57 118.07859 1.492
2949 59.26 258.15757 2.227
3-Hydroxy-2,4,5-pyridinetrimethanol 80 185.06864 5.095
N-Acetyl-ala-ala-ala-methylester 31.51 287.14769 6.417
3477 36.36 240.147 7.844 VQDBNKDJNJQRDG-UHFFFAOYSA-N 2368 4679 C07807 4845
Gly-Leu 44.44 188.1159 3.174 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
1,3,5-Heptatriene 72.73 94.07854 1.349
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 78.05 169.11006 1.695
lavoltidine 16.36 359.23006 1.393
2762577 15.38 309.16848 8.529
4,4'-Bipyridine 14.29 156.06863 5.504
1-{[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol 32.99 395.26726 1.369
N-Methylglutamine 38.89 160.08459 5.314
(2S)-4-Acetamido-2-aminobutanoic acid 38.89 160.08458 5.556
2-Butenedioic acid (2Z)-, dioctyl ester 58.33 340.26155 1.278
capuride 66.29 186.13657 1.567
2'-Deoxyadenosine 56.25 251.10114 2.315 OLXZPDWKRNYJJZ-RRKCRQDMSA-N 159 13135 HMDB00101 C00559 13730
dacisteine 40.63 205.04063 2.287
Cyclamic acid 25.45 179.06126 2.131 HCAJEUSONLESMK-UHFFFAOYSA-N 1536 7252 HMDB31340 C02824 7533
pentahomomethionine 69.57 219.12884 2.802
Cadaverine 50 102.11602 13.529
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 33.33 266.1151 1.387
(3beta)-20-Oxopregna-5,7,9(11)-triene-3,21-diyl diacetate 23.53 412.22234 1.315
Fucosamine 58.18 163.08431 2.435
apronalide 26.67 184.12104 12.313
D-(+)-Glucose 70 197.0896 5.354 WQZGKKKJIJFFOK-GASJEMHNSA-N 6210 5589 C00293 5793
(-)-Lupinine 43.75 169.14657 1.325
L-Tyrosine methyl ester 35.29 195.08931 2.671 MWZPENIJLUWBSY-VIFPVBQESA-N 3276 63818 HMDB29217 C03404 70652
Tetraacetylethylenediamine 38.46 228.11077 3.612
. 22.22 101.08434 7.305 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
Methamphetamine tert-butyl carbamate 33.33 249.17263 2.287 NYMJXPUUUCVJQY-UHFFFAOYSA-N 8514 68003817
Anserine 66.67 240.12193 12.817 MYYIAHXIVFADCU-QMMMGPOBSA-N 1308 10960 HMDB00194 C01262 112072
Nitrosoguvacoline 21.05 170.0689 9.888
Uric acid 54.55 168.02802 4.199 LEHOTFFKMJEONL-UHFFFAOYSA-N 753 1142 HMDB00289 C00366 1175
2,4,6-Octatriyn-1-ol 12.5 118.04169 1.404
Djenkolic Acid 47.37 254.03928 10.473
ON1225000 25 172.07339 3.767 IEPRKVQEAMIZSS-WAYWQWQTSA-N 2721 4436353 HMDB38601 5271566
(1R,2R,6R,9R)-2,11,11-trimethyl-3-oxotricyclo[4.3.2.0Âa,âµ]undecane-9-carboxylic acid 25.64 232.14599 1.432
1-Methyladenine 15.38 149.07007 4.168 SATCOUWSAZBIJO-UHFFFAOYSA-N 1178 71157 HMDB11599 C02216 78821
D-lysopine 56.1 218.1263 8.589
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 54.55 254.12609 4.651
(2E,6Z)-N-Cyclopropyl-2,6-nonadienamide 40 193.14677 1.512
Tandospirone 22.47 383.23034 1.38
1-Piperideine 57.14 83.07394 6.732
Palmitic Acid 16.67 273.26621 1.958
ALA-PRO 23.08 186.10028 3.391
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol 33.33 175.08418 7.435
DL-4662 20 265.1653 1.519 WZVCLFAACAERMB-UHFFFAOYSA-N 6271 52084416 102144588
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 62.16 182.09418 1.48
N-Acetyl-b-D-glucosamine 72.22 221.0896 3.422
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 70.18 220.14609 1.462
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 35.09 148.05233 1.418
clomazone 12.28 239.0707 2.416 KIEDNEWSYUYDSN-UHFFFAOYSA-N 50 49469 C11095 54778
Tetramethylurea 18.18 116.09503 1.538
N-(2-Amino-4-methylpentanoyl)glutamine 37.5 259.15292 8.823
phenylpropiolic acid 22.22 146.03662 6.675
Methylone 18.75 207.08925 2.063 VKEQBMCRQDSRET-UHFFFAOYSA-N 2312 21106350 C20126 45789647
n-Hexanamide 50 115.09994 5.604
(9Z)-9-Octadecenamide 85.71 281.27196 1.331 FATBGEAMYMYZAF-KTKRTIGZSA-N 530 4446508 HMDB02117 C19670 5283387
Citroflex A-4 28.75 402.22506 1.287 QZCLKYGREBVARF-UHFFFAOYSA-N 2663 6259 HMDB34159 6505
Basic Violet 1 17.14 357.21833 1.649 AMPCGOAFZFKBGH-UHFFFAOYSA-N 8310 144545 164877
diethylcarbamazine 20 199.16831 5.251
Methylimidazoleacetic acid 55.56 140.05846 6.921 ZHCKPJGJQOPTLB-UHFFFAOYSA-N 491 68319 HMDB02820 C05828 75810
2085522 13.04 138.07922 1.632 BAHPQISAXRFLCL-UHFFFAOYSA-N 7467 11481 C19218 11976
CY9070000 23.53 134.10953 1.38
Amorolfine 33.33 317.27153 1.651
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 26.67 318.15749 3.541
Betahistine 10 136.0998 2.515 UUQMNUMQCIQDMZ-UHFFFAOYSA-N 4978 2276 HMDB15644 2366
N-Acetyl-a-D-glucosamine 68.18 221.08968 5.575
p-Hydroxybenzalacetone 36.59 162.06785 1.356
Ethylenethiourea 18.18 102.02542 3.31 PDQAZBWRQCGBEV-UHFFFAOYSA-N 1610 2005851 C14398 2723650
sphinganine 80.77 301.29826 2.106 OTKJDMGTUTTYMP-ZWKOTPCHSA-N 391 82609 HMDB00269 C00836 91486
3-Methyl-1-phenyl-2-butene 48.15 146.10946 1.334
Thiorphan 62.5 253.07672 2.104
Ecgonine 42.86 185.10504 6.573 PHMBVCPLDPDESM-UHFFFAOYSA-N 2066 220719 251910
NP-019722 53.85 169.07362 5.06
Pro-Pro 36.36 212.11578 6.718
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol 44.19 175.08416 2.437
(R)-Salsolinol 36.84 179.09421 2.157 IBRKLUSXDYATLG-UHFFFAOYSA-N 594 49181 HMDB05199 54456
Methyl-L-histidinate 66.67 169.08497 6.927 BXRMEWOQUXOLDH-LURJTMIESA-N 474 83857 92893
Nicotinuric acid 31.58 180.05322 2.505 ZBSGKPYXQINNGF-UHFFFAOYSA-N 520 61774 HMDB03269 C05380 68499
Guvacoline 36.36 141.07884 6.653 DYPLDWLIOGXSSE-UHFFFAOYSA-N 6135 141033 C16821 160492
1-Nitrosonaphthalene 14.29 157.05259 1.397
val-asn 69.23 231.12164 9.896
EPK 50 186.10036 8.643
N-Nitrosodiethylamine 14.29 102.07965 7.439 WBNQDOYYEUMPFS-UHFFFAOYSA-N 3401 5708 C14422 5921
Ethoxyquin 20.45 217.14654 1.623 DECIPOUIJURFOJ-UHFFFAOYSA-N 3202 3177 HMDB39531 3293
S-Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamothioate 11.54 250.07703 3.678
Zalcitabine 54.55 211.09548 2.404 WREGKURFCTUGRC-POYBYMJQSA-N 1942 22498 HMDB15078 C07207 24066
2,4,5-Trimethoxybenzaldehyde 73.68 196.07347 1.288 IAJBQAYHSQIQRE-UHFFFAOYSA-N 1283 19331 HMDB29648 20525
(2S)-2-Amino-4-hexynoic acid 34.48 127.06324 3.932
Aminohippuric acid 15.15 194.06894 2.459 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148
{3-Oxo-2-[(2E)-2-penten-1-yl]-1-cyclopenten-1-yl}acetic acid 62.03 208.10986 1.406
Trp-Val 39.13 303.15902 2.083
delta-guanidinovaleric acid 80 159.10063 2.746
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 25.64 301.15176 4.858
salinosporamide D 40 265.13095 3.259
valganciclovir 35.29 354.16447 2.434 WPVFJKSGQUFQAP-GKAPJAKFSA-N 3546 57721 HMDB15548 64147
propranolol 17.07 259.15691 1.347 AQHHHDLHHXJYJD-UHFFFAOYSA-N 562 4777 HMDB01849 C07407 4946
3-dehydrosphingosine 67.65 297.26632 2.095
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine 15.38 133.05614 1.618
4230434 66.67 128.09492 6.95
1640340 45.45 199.12074 5.07
γ-Glu-Gly 46.67 204.07442 11.333
NP-016455 66.67 242.12621 2.93
Threonylleucine 60 232.14215 6.829
Eprozinol 10.34 354.22975 1.653
OI1695000 20 172.1097 1.476
acetyltaurine 41.18 167.0251 3.843
Phenol, 3-(2-(1,1-dimethylethyl)-3-methyl-5-oxazolidinyl)- 41.67 235.15675 2.573
phe-lys 52.63 293.17363 6.587
leucyl-4-hydroxyproline 42.86 244.14204 6.779
N-Methylglutamate 69.57 161.06835 8.993
N-Methyl-<scp>D</scp>-aspartic acid 58.33 147.053 2.318 HOKKHZGPKSLGJE-GSVOUGTGSA-N 521 4223 HMDB02393 C12269 22880
Bis(2-ethylhexyl) amine 30 241.27648 1.647 SAIKULLUBZKPDA-UHFFFAOYSA-N 3310 7503 7791
Valpromide 41.67 143.1309 2.253 OMOMUFTZPTXCHP-UHFFFAOYSA-N 2035 64264 71113
Idrocilamide 28.57 191.09433 4.74
7-Mercaptoheptanoylthreonine 17.39 263.11891 3.911
Gly-Lys 36 203.12695 12.816
C8-HSL 59.62 227.15193 1.676
ile-phe 40 278.16235 3.538
Nitrosoheptamethyleneimine 40 142.11055 1.573
L-Homocysteic acid 25 183.01999 5.479
glu-leu 52.17 260.13687 8.578
Ne-Acetyllysine 42.86 188.11596 8.14 DTERQYGMUDWYAZ-ZETCQYMHSA-N 501 83801 HMDB00206 C02727 92832
cis-2-Carboxycyclohexyl-acetic acid 40 186.0889 3.235
Phytosphingosine 60 317.29247 2.4 AERBNCYCJBRYDG-KSZLIROESA-N 545 108921 HMDB04610 C12144 122121
4760 61.54 250.14282 3.43
3-Ureidopropionic acid 38.46 132.05334 3.408 JSJWCHRYRHKBBW-UHFFFAOYSA-N 221 109 HMDB00026 C02642 111
3-Hydroxy-5-methoxy-6-methyl-2,3-dihydro-4H-pyran-4-one 50 158.05766 4.64
leu-lys 47.37 259.18932 12.672
N-Acetyl-L-alanyl-L-alanyl-L-alanine 41.18 273.13209 4.854 DRYOODAJROGPQO-ACZMJKKPSA-N 1793 4588342 5483957
entadamide A 38.75 161.05042 5.669
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 47.06 191.07912 5.374
L-decyline 73.68 187.15712 1.547
2-methoxyacetaminophen sulfate 20 261.03033 8.022
1726196 56.25 174.06401 6.712 HXFOXFJUNFFYMO-BYPYZUCNSA-N 1384 90090 HMDB06028 99715
thr-lys 75 247.15279 4.136
pentabamate 53.85 204.11086 4.914
DL-2,6-Diaminopimelic acid 53.85 190.09514 9.245 GMKMEZVLHJARHF-UHFFFAOYSA-N 1184 842 HMDB01370 865
9-Nitrooleate 56.52 327.24027 2.272 CQOAKBVRRVHWKV-SAPNQHFASA-N 6717 9820320 11645581
MW5604750 10 131.07367 5.506 ACRWYXSKEHUQDB-UHFFFAOYSA-N 625 12061 HMDB34236 12581
3-(Butylsulfinyl)-L-alanin 18.18 193.0772 8.842
HMBA 28.57 200.15241 4.634
4-Amino-DL-phenylalanine 22.22 180.08966 2.324
N-[(5E)-5-Heptenoyl]glycine 80 185.10503 5.612
Allantoic acid 41.67 176.05438 9.454
Methoxyphenamine 34.78 179.13074 2.427 OEHAYUOVELTAPG-UHFFFAOYSA-N 5521 3974 HMDB41930 4117
Supinine 16.67 283.17772 2.783
3-Hydroxypyridine 25 95.0375 1.634 GRFNBEZIAWKNCO-UHFFFAOYSA-N 3323 7683 7971
dimethylformamide 25 73.05332 5.133
heptaminol 36.36 145.14643 2.516 LREQLEBVOXIEOM-UHFFFAOYSA-N 2185 3464 3590
(E)-Furazolidone 12.5 225.03755 6.652 PLHJDBGFXBMTGZ-WEVVVXLNSA-N 724 4481255 HMDB14752 C07999 5323714
Val-Ser 25 204.11067 9.352
trihomomethionine 45.45 191.0972 3.697
4193 45.45 100.05289 6.771
cys-asn 68.75 235.06227 8.905
Taurine 66.67 125.01467 14.318 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
Xylitol 68.42 152.06842 5.104 HEBKCHPVOIAQTA-SCDXWVJYSA-N 3192 6646 C00379 6912
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 55 190.04758 5.09
L-(+)-Leucine 42.11 131.09395 15.176
METABOLITES_END
#END