#METABOLOMICS WORKBENCH bhoffmann18_20230626_900003 DATATRACK_ID:4118 STUDY_ID:ST002760 ANALYSIS_ID:AN004486 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 negative polarity runs in
CH:CHROMATOGRAPHY_SUMMARY this study.
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Agilent InfiinityLab Poroshell 120 HILIC-Z (2.1 x 50 mm; 2.7 micron;
CH:COLUMN_NAME #689775-924)
CH:SOLVENT_A 10 mM ammonium acetate in H2O, pH 9.0 with 0.1% AffinityLab Deactivator
CH:SOLVENT_A Inhibitor (Agilent, #5191-3940; Solvent A3)
CH:SOLVENT_B 85% ACN with 10 mM ammonium acetate in H2O with 0.1% AffinityLab Deactivator
CH:SOLVENT_B Inhibitor (Solvent B3)
CH:FLOW_GRADIENT 0-1 minutes at 2% A/98% B, 1-11 minutes from 2% A/98% B to 30% A/70% B, 11-12
CH:FLOW_GRADIENT minutes from 30% A/70% B to 40% A/60% B, 12-16 minutes from 40% A/60% B to 95%
CH:FLOW_GRADIENT A/5% B, was held at 95% A/5% B from 16-18 minutes, 18-20 minutes from 95% A/5% B
CH:FLOW_GRADIENT to 2% A/98% B, and was re-equilibrated from 20-25 minutes at 2% A/98% B
CH:FLOW_RATE 0.1 mL/minute
CH:COLUMN_TEMPERATURE 25C
CH:INTERNAL_STANDARD Caffeine, 1-napthylamine, and 9-anthracene carboxylic acid were all added at 0.5
CH:INTERNAL_STANDARD ng/ µL in the extraction buffer as internal standards
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME The Jackson Laboratory Mass Spectrometry and Protein Chemistry Lab
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS HILIC negative 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 20220119_Cowley3_OM_2_30-413_HILICneg 20220119_Cowley3_OM_2_30-413_HILICneg_rep 20220119_Cowley3_OM_10_26-405_HILICneg 20220119_Cowley3_OM_10_26-405_HILICneg_rep 20220119_Cowley3_OM_13_24-402_HILICneg 20220119_Cowley3_OM_13_24-402_HILICneg_rep 20220119_Cowley3_OM_14_28-406_HILICneg 20220119_Cowley3_OM_14_28-406_HILICneg_rep 20220119_Cowley3_OM_15_22-391_HILICneg 20220119_Cowley3_OM_15_22-391_HILICneg_rep 20220119_Cowley3_OM_4_20-463_HILICneg 20220119_Cowley3_OM_4_20-463_HILICneg_rep 20220119_Cowley3_OM_5_14-421_HILICneg 20220119_Cowley3_OM_5_14-421_HILICneg_rep 20220119_Cowley3_OM_7_12-417_HILICneg 20220119_Cowley3_OM_7_12-417_HILICneg_rep 20220119_Cowley3_OM_11_16-429_HILICneg 20220119_Cowley3_OM_11_16-429_HILICneg_rep 20220119_Cowley3_OM_12_18-434_HILICneg 20220119_Cowley3_OM_12_18-434_HILICneg_rep 20220119_Cowley3_OM_1_10-470_HILICneg 20220119_Cowley3_OM_1_10-470_HILICneg_rep 20220119_Cowley3_OM_3_4-467_HILICneg 20220119_Cowley3_OM_3_4-467_HILICneg_rep 20220119_Cowley3_OM_6_2-466_HILICneg 20220119_Cowley3_OM_6_2-466_HILICneg_rep 20220119_Cowley3_OM_8_8-469_HILICneg 20220119_Cowley3_OM_8_8-469_HILICneg_rep 20220119_Cowley3_OM_9_6-468_HILICneg 20220119_Cowley3_OM_9_6-468_HILICneg_rep 20220119_Cowley3_Blank_HILICneg_1 20220119_Cowley3_Blank_HILICneg_2 20220119_Cowley3_Blank_HILICneg_3 20220119_Cowley3_Blank_HILICneg_4 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_1 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_2 20220119_Cowley3_OM_QC-Pool_HILICneg_10uL_3 20220119_Cowley3_OM_QC-Pool_HILICneg_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
Trifluoroacetic acid 20023556919 17407498151 28967478558 23798404657 24466514502 22659118315 20906321858 25311034017 30888928272 29471489171 16597833327 19517462207 38951048025 21333588537 30750986485 21396715540 28916134003 20257538319 25224812769 25916096775 21557461833 17912132939 35518077605 20739496062 24425640924 16756953330 36094341446 23164937510 17048526746 17878529230 20319421.89 19729061.57 23075080.1 27737192.79 2374573485 2138462662 2584051728 2220913627
Taurine 8872501160 6376957271 8058079981 7474247439 8384860423 7557607566 8693978704 8992517062 8858089953 7833710250 10785480188 8751935635 10780681603 11333926640 12720218333 9850749421 10092499748 7976825231 9813088988 12214166696 12049227474 9463013142 10383209757 11056538011 10899165837 8529491734 12051649274 9424379328 10681287328 8658712388 7596922.187 8383147.196 8492201.706 10376999.3 9694844308 11996629552 9617718558 10478752524
Hexose 4140248208 3363099591 2947966527 2474442915 3082906640 2789482541 2017814294 1828514059 2762804766 2374849556 3003906060 2505221673 2233307813 2005648038 1726612863 1373890025 2418496986 1508685735 1584353187 1583925370 1779935312 1653886312 2143256490 1859586486 1490675790 936591481.8 1806079876 1550437038 3194981906 2805247236 1982276.486 2734633.892 2982492.988 4226589 3475154350 3293131317 3309587005 3470788449
Xanthine 1340552114 1110239750 2872462575 2541026016 1162756611 1099636750 2246993901 1950335863 1927330728 1660833393 1232763650 1110326999 1379852176 1281776671 1688914893 1327915477 1305152790 949971204.3 1232622126 1249606936 1035688382 927378279.6 1317169464 1157673630 1203707039 798319765.8 1438244933 1275134688 998308282.4 879908484.1 1837810.298 1820343.911 1712644.55 1789643.46 1290155609 1259837524 1285994054 1281826402
Isophthalic acid 20599348.14 14435460 5488905.956 5621660.675 1810900557 1334661246 66659121.42 75205516.92 12411419.98 11039332.25 244353262.4 167910846.7 34876347.68 27769604.43 318248920.8 260947101.9 139217242.8 70525809.09 300812018.6 336494288.5 6334386.881 6685996.161 2937378.087 2817519.321 13411038.32 9895049.965 344705305.7 334474351.6 331934032.3 271379293.6 1962774.674 1548785.644 1573082.374 1544861.888 246250887.5 341182831.2 295543623 275789459.5
DL-Lactic Acid 401729344.1 323680420.8 950988421.8 325643326.4 660333598.2 246451698 692791531.1 424420987.1 210195648.9 1009835677 550401126.2 450655918 505233233.2 379342148.3 1178914210 260791205.6 1656909290 314342384.2 498660058 387618491.9 1089731726 1307944428 651034879.5 340973177.7 1210349354 227346429.8 1019918260 688341020.7 312566553.1 233816711.3 1597953.558 11496682.21 273514.1359 13976801.57 534185319.2 664429487.6 871689402.3 500978565.5
4-Acetamidobenzoic acid 205264239.4 150325595.1 1732802924 1143718487 312695333.2 274867110.2 715831307.1 670260119 125855428.3 94116775.11 84489357.2 63227871.42 198283142.9 190174317.8 585580472.7 406161714 241193265.2 154858774.9 1293927763 1270808361 420676359 348699068.6 100760412.2 73711487.42 237363758.2 124922647.7 153928966.5 140948379.4 80900213.9 65445454.38 75066.04872 93899.31152 66768.52337 86712.90522 409381907.8 417396191.3 408594710.4 412257266.5
Arachidonic acid 744768469.5 689090677.6 1091531419 974445251.2 813245184 748194455.7 1297404346 1225384671 1741526488 1627385677 682440891.7 599229359.3 948665225.4 871826823.7 1516864444 1343222215 1018395159 867039685.5 1073955976 1079906333 1402555542 1309026398 871549650.2 1094601713 1435604918 1121039367 1495083310 1297767165 717147007.8 672509094.6 497383.0503 603319.3829 492415.0612 419276.9798 911930845.9 928015374 931394948.9 909174108.9
3-acetamidopropanal 1125666971 827071651.1 1616098920 1451558579 721409216.8 662713088.9 1338739508 1152457868 1381165230 1184428848 546715095.2 431283250.8 1019377230 865753359.3 422800515.9 334069372.1 1294671151 745853553.8 736354254.1 753484240.5 1276182000 1044262597 960162930.5 760415143 761024654.8 474993497.1 885513579.4 784175273.7 784369466.2 625490286.9 259911.6207 217352.0395 253052.5063 160971.4852 820376768.8 879629738 760885149.1 860261523.4
4-Oxoproline 555186280.5 417645706.5 856754966.3 739575340.1 945470690.9 803028269.6 1144281518 1019030401 744804120.1 681958310.4 986299161.2 829082354.6 1352308071 1280841393 1560047721 1163154800 1310252523 804200181.6 1587904654 1454035572 1130397138 1047094111 1193980731 1038856462 1502178171 966993333.2 1129231461 1063675390 1023839204 859504960.5 123435.4193 108563.0496 147096.2133 244068.4606 695806656.3 689247185.8 731604179.4 679467810.5
D-PANTOTHENIC ACID 192074626.9 151873283.4 344413351.2 295179500.7 409895767.2 307533474 401675488.7 359939690.6 506379028.6 428744610.6 269995527.2 226710313.8 442259344 438912088.9 587086109.5 470034166 398305607.8 253419600.8 860921204.4 867288415.8 1040695202 886094609.2 657752248.6 577923527.7 988209497.3 639922100.1 588936824.8 546720151.8 427365122.6 373348262.7 135098.5101 114079.5176 142503.9899 143664.4706 408525091.3 424762968.6 413684458.3 411662901.2
D-(-)-Glutamine 778716175.3 629122988.7 554274470.5 462384343.3 627867615.8 609269679.2 457021772.6 397807267 612920360.9 496855986.5 513587224.8 417144315.7 371465995.7 353146165.5 486723814.6 369002174.4 478197833.2 275167565.1 489127530.2 477664964.9 833466721.8 797390181.1 615033558.9 540054942.5 1035852003 667118583.1 632363223.7 548339291.5 847536406.9 761581849.4 1698700.499 1930998.826 1634830.983 2414326.28 772435787.2 747826531.7 710592088.7 785061193.4
5-Aminovaleric acid 504074140.8 366848796.6 606912139.6 517361801 422358246.2 376207813 610373177.8 537420752.1 815088560.3 620910929.5 516642890.6 398703141.1 558644191.8 495493648.5 607998233.8 438446626.8 527470480.6 449334045.3 695865584.2 713739429.3 979398327.8 771712244.7 682016252.4 549053588 871217098.2 535951704.3 794800561.9 715766410.3 506383520.3 420572100.5 327281.4423 196013.6878 382079.0404 352565.8593 538758578.4 585110430.9 541827190.3 553339594.4
3-(METHYLNITROSAMINO)PROPIONITRILE 255291974.1 213140845.2 372504283 323551201 173730081 169487619.3 266668648.2 220568049.2 362260746.9 296712835 250793817.7 201384467.5 188799099.2 171563623.8 294494211.9 213717463.3 300860460 202703243.2 239270883.2 219059533.8 779541318 665106454.4 401644745.8 328211412.4 601565696.6 390639763.8 351242545.9 300869084.5 288468994.4 240241886.5 16989.77706 1112303.974 1366036.876 1433384.09 250444877.4 246690215.1 251545737.7 248852208.5
Timonacic 139292090.9 115247550.8 231137092.1 198549587.3 332873055.3 270618941.9 389585037.6 367569889.2 291163977.2 260137499.4 141408288.5 118223692.5 294128548 273052444.3 401030304.6 316629042.3 262902900.8 198141579.8 461814400.1 467805072.9 602205333.8 524528239.9 503069131.2 441247089.1 810977925.1 639159628.9 586239522.1 518766031.5 183810010 173601236.2 123359.1661 152227.7093 42098.68796 38996.21679 532080756.9 558353529.1 558300518 532375964.5
N-Methyl-<scp>D</scp>-aspartic acid 603979135.9 469013703.7 259189932 216818341.9 496172942.3 494499204.5 272142890.3 271122495 282325542.9 249650154.3 272677784.1 214847759.1 284570110.8 265555744.9 289502565.6 242381381.6 215736786.4 145051111.7 287217794.4 272042314.7 388395772.7 314945456 287359847.9 288620553.4 537917691.8 364641518.8 313809844 273775851.7 525434084.4 441244043.7 5009038.406 4830622.108 4498749.038 3993735.529 715589418.4 741156116 704431326.3 727909123.6
DL-ß-Leucine 431028046 500693496.7 310633289.9 275317967.3 417410008.6 425929243.8 247517190.2 196921750.1 560258564.9 629754997.4 148997673.7 206179025.2 181786475.3 237876885 319055852 383900563.8 172434085.4 249836473.1 240848494.8 250094948.6 651596849.5 810380662.4 227090550.4 293966041.9 477148588.3 579289484.2 536831430.8 462584161.2 543997316.7 585555148.1 759446.1142 617534.7709 676389.1914 490823.5977 396489348.2 442404588.2 417317571.1 406126281.5
D-(-)-Erythrose 72221894.32 56129367.96 239943546.4 188059418.9 109008666.4 102589046.2 688174458.5 570040830.7 259125315.3 193972520.2 212908174.5 185760242.3 247959147.1 213068883.4 384547497 343570187.1 241967426 207547990 438675581.1 353982175.6 306745687.7 351930533.8 230039621.9 229157074.8 349698844.2 228410069.3 222764206.4 201265305.7 219714157.9 208124301.6 21987372.26 157638.6783 114160.5067 27382220.93 318717893.3 242675052.8 308845707.4 294471592.6
N-Methylglutamate 205000285.1 154323334.6 311039722.4 256546808.5 317773752.2 269928889.1 394809117.7 351407485.8 272453785.6 231402858.5 353150042.3 296462815.3 521795973 461253987.3 575977525 422616671.7 486002571.5 303288972.9 491052192.6 482335354.2 414177234 381171669.6 460806865.3 387717468.4 521253736.6 339755330.9 402955910.8 354669106.1 366354303 307723176 126731.8603 71621.37591 61365.05557 86088.04393 243474120.9 245875673 243804805.5 244144969.9
L-Phenylalanine 149034157.4 123861254.7 250374636.7 219237756.7 187552598.8 169091836.5 296112062 257152600.8 369069323.7 324790715.4 196219364.8 164583738 216858931 195787843.9 297977866.6 240255703.5 224698422.4 172009506.1 304628378.5 294547963.5 528900842.1 462785082.2 298504496.2 271742295.4 375988749.7 261339354.8 431021083.8 372443229.9 207113957.4 190188278.8 252770.8172 226735.5771 305840.3953 289524.1348 198036396.7 190608487.1 197005265.3 196096572.1
L-Tyrosine 190954604.8 155172158.7 245681997.3 197716766.1 171044128.9 136066145.1 260191015 218608470 356152215.1 294508340.5 189136854.4 136550963.3 231933745.7 195303717.9 250909407.2 157840811.4 231205650 134008769.8 233568925 228383349.9 507455537.7 450282697.1 381595342.5 291623894.8 407396384.9 264332027.2 387699276.8 336642659.6 269695284.7 239100168.8 212578.5412 182547.0893 165619.1803 223320.9226 227335416.7 243246317.5 211579160.3 237801880.9
Linoleic Acid 131841175.4 117106685.4 163218451.6 182197201.1 161891747.8 153672215.3 309461921.7 235202175.6 349405076.8 320027378.2 152801035.2 135431146.4 166963905.6 158922263 189981965.7 164275744.9 175872154.1 149528996 174237171.8 178436571.5 334092739.8 322214188.8 310349487.4 336777742.8 442259551.6 356754891.9 337975252 310426259.2 219395662.8 205718558 876513.4153 849159.0263 753385.1729 902323.6347 203859025.5 201565338.2 205458380 202535810.3
L-Histidine 104139791.5 66984953.52 163665657.3 106052557.3 457933823.5 179658626 388697481.9 316991226.7 360851952.3 165951625 113155374.1 93930351.68 137788164.7 131433370.9 223482112.3 139533507.7 146941130.3 122683136.1 543947872.4 524473957.5 339260861.6 162775686.4 244061342.3 294108783.9 461397503.3 142343419.8 394109450.7 216928823.9 285912807.2 114331620.1 30511.40797 43610.19761 40803.39621 64221.55579 134402788.3 177141019 128147959.6 39762561.59
Benzoic acid 4044462.667 3102318.868 1038151.076 1190289.55 338557441.3 256399016.3 11720600.2 12326812.41 1967734.28 2262007.461 40560325.62 27994434.91 6397271.889 6875184.009 60885174.25 46220043.78 28228549.58 14651742.21 57925575.01 67973643.26 1239697.858 737761.5171 811174.858 495443.1375 2401472.724 1980095.969 71253733.78 65551672.79 67568621.48 57503387.12 321257.0194 119786.8004 239543.5712 262041.6962 57132350.85 62578653.09 63406484.76 57961162.67
Imidazole-4-acetaldehyde 142040659.4 105855018.8 193943271.9 197803381.6 255915568.6 239650480.6 273155142.6 250101300 225407128 203143680.2 183875714.4 181204260.5 287222638.3 268270053.1 305402204.5 270086621 310238131.4 268257971.5 328873803.5 337514778.5 340105851.8 305346731 252927622 289479009.4 340796639.9 242819380.1 310308738.7 295141079.7 266534458.7 199058992 131910.9942 133024.9283 81688.77765 185551.3498 266301111.4 273008659.3 280382550.4 262422185.3
Imidazolelactic acid 140667769.1 104381426.3 191861976.9 196030841.9 253636510.6 237252192.1 270673553.5 248145588 223360197.9 201189314.9 182131359.4 179673100.3 284665900.4 265606979.5 302415158.2 267653734.4 306933315.7 266117892.2 325735468.4 334801855.8 336775598.9 302590642.7 250481364.4 286926303 337876672.6 240797654.3 40080663.6 292204068.2 264266933.1 197370544.5 76832.12969 67132.71652 89047.40964 105925.5566 264095883 270664706 277953711.9 260264923.2
Methylmalonic acid 247524001.5 196073131.8 70979403 54026520.94 233742547.8 239128213.1 70143459.32 67547164.27 79144601.1 69881884.78 78261877.78 75516122.18 91054180.8 86664630.61 111174619.5 88644679.99 76831159.25 48756819.13 98092343.62 83082700.23 161755171.5 153787402.4 90348343.75 90187619.26 258159375.6 155671821.4 104974228.1 100394743.8 221412249.7 194270714.3 25120828.49 22105687.29 17633715.1 18665117.81 309678057.1 293720769.7 260875271.6 315049657.6
Oleic Acid 142350140.3 128512789.3 215501115.5 199564464.7 174088879.4 160824570.2 278703345.8 211822791.8 305355844.3 281927197.3 152462787 133974287.8 195036479.4 187590834.9 218702038.8 187940440.6 226273624.4 61286243.14 202783954.5 207199976.7 312214095 285192706.6 266623565.8 255043435 339489566.4 271180443.3 313523534.4 284656466.2 233354015 218593186.9 5968452.82 7094206.664 7262250.632 8916746.035 220325945.8 231796085.2 229841373.9 220141867.4
Ethyl sulfate 106464604.9 78576931.75 180083434.4 140696591.3 63693628.12 69420373.3 97285535.35 82005642.44 151438849.8 121699200.7 135359120.4 142176819.7 151527694.8 128305618.6 200899304.6 137008499.1 149389276.4 116567995.4 114730683.2 102625317.6 331592451.8 251687610.4 128302258.6 130587944.5 199223893 148892529.7 187132671.6 160468928.1 82004715.77 64748382.16 21941.00515 22513.63862 42324.94654 25074.38695 101136522.6 99120690.36 102269840.4 100083392.9
DL-Alanine 237232534.8 212158042.4 210216423.9 218444359.2 195073592.6 179273982.7 173987275.1 178638459.3 214247419.6 221573863.4 127647439.3 124224488.9 221080339.3 240275653.4 154614150.2 137297490.2 184946795.7 178208756.7 212130900.2 218624436.6 333198435.6 317447678.7 206421053.9 196729899 273420664.2 247405198.2 243984124.7 247883959.9 247223477.7 216643345.3 291582.2924 271023.7189 278406.3258 282952.5709 284876727.8 286264815.4 284890129.5 285337508.6
240I539PWQ 318532436.8 241116955.1 183447175.3 160605110.1 235725161.3 214548927.6 148310117.7 132914181.8 167398886.5 141174008.6 211954233.3 171569464.6 174939089.7 152355383.7 143079832.8 104193485.9 169481019.5 108186203.1 150455404.2 144902195.2 186903171.7 173811022.3 187191763.5 170113061.9 206492378.9 132602040.3 166743272.3 152594787 243905765.8 222714950 746559.4817 887084.2943 872539.6755 746073.0862 321818202 327953163.4 329416194.9 321407090.1
Phenylacetylglycine 62651857.05 50213355.24 223697193.7 190740186 101412564.1 88742435.23 62580940.21 57279599.98 78854674.61 67088243.45 83502220.73 76360396.83 141206016.5 133554888.8 50152386.03 49757453.05 64532632.55 55333184.43 117395733.3 108382165 235452538.1 233642248 306702158.7 281074043.9 154799531 115054424.2 99416876.25 84341216.64 99927166.22 94092338.93 660899.8597 553893.1949 57016.81915 56932.49191 106197888.9 101184679.3 83884279.5 112936326.9
THREONIC ACID, L- 176623932.6 34316886.02 167996892.5 91481256.79 183367612.2 146785062.8 117610118.7 104743324 120617158.3 76884207.19 81001324.9 85989349.39 82927056.44 100843520.9 143432150.1 121935623.9 107587448.1 89823630.8 182463852.8 176694939.3 127650325 190540020.9 119436723.8 142233086.9 265058834.5 215528953.8 109787592.4 141039876.3 195600364.5 303640866.8 188547.3592 48410.34098 492872.5149 580234.9897 224744793.1 259572345.5 253545494.1 218427845.4
L-(-)-methionine 95328415.81 71779763.86 155149293.7 161002591.4 84923822.72 86537942.25 226988396 215244742 275984432.1 241938808.9 96326680.04 84769865.47 145758463.3 124101876.4 113010022 85710559.29 132811577 94021652.48 232374674.8 230095450.2 290603893 258886934 139142360.7 133120134.9 161449735 100130504.9 215624215.3 166714148.3 137884526.7 116326451.1 43354.38947 21836.74087 22763.16118 21373.02073 139644188.2 144144666.1 147141977 138683899.1
4-Dodecylbenzenesulfonic acid 61718800.78 54164108.23 83226509.03 72827540.59 85557319.25 72135980.01 63566451.05 62145946.88 115960757.8 100180965.2 160234055.6 113495258.7 125515772 117190153 151091287.9 114952992.2 188684581.6 124802328.6 208926366.7 225812728.9 228205398.1 201733601.2 111019552.2 96302943.59 148831401.3 100669392.5 284434329.1 243955954.8 129235576.8 113041546.6 1173565.377 1291661.684 1112638.026 1114257.657 142736119.5 149879683.9 141711055 145397067.4
4-Undecylbenzenesulfonic acid 65391804.84 53140763.07 87586187.66 77237788.21 78275419.72 67419824.95 73807707.28 65772496.58 111730868.8 99565795.9 151724666.9 147558329.8 138910700.9 117064498.7 125084093.2 93130945.59 197822124 128053937.2 199260501.8 198912723.9 206505343.8 184250988 134330085.7 127577215.3 175697134.6 116259044.6 272621598.6 229499850 140239143.7 125441663.4 880464.4802 1072874.944 825735.6899 842624.9181 131820568.1 154455346.8 144374680.5 134498804.4
Butobarbital 89343223 73847415.07 128444632.4 114245273.1 67806715.12 64310255.95 104127809.9 94517182.82 2701530.821 3299302.453 230820244.2 201708067.9 107616724.9 96141293.08 133405895.2 100877320.2 174110058.1 127335729 146023117.2 148481740.2 242262474.6 216455425.1 175305291.9 158468709.9 213903187.7 144519736.7 171362384.5 154145707.3 103059445.6 90889151.37 857118.3207 998048.4737 1034751.386 1288955.168 137063645.1 132922086.2 137820177.8 135481819.6
DL-Tryptophan 118662197.4 108984104.2 109194867.6 118697345 103647567.6 65267937.88 87204160.15 88843813.54 182025873.9 198520299.9 98974079.85 101942322.1 82510756.48 94597088.89 114571259 124586332.1 86946219.92 117468609.9 113932418.7 109653864.2 227650202.6 233642665.5 130231457 134915180.1 151088125.6 145102585 144400863.5 150636388.8 133423407.7 118803129.2 374890.5982 379256.4361 437177.5217 419972.6501 139122803.8 137295384.6 148480440.2 135454626.7
1,5-anhydroglucitol 83867181.27 66629431.83 126858422.5 107651032.6 83039904.07 82196489.13 92078045.02 81125005.4 181806596 152734933.8 169303702.8 153725917.6 117963837 105210218 157844889.3 133300657.7 122120201.1 81207160.72 153309305.1 150175801.6 183075575.8 159425651.4 143212095.6 125912574 231738372.5 159300188.8 194789480.5 160743359.1 100388799.8 93062381.22 246256.3702 94838.67858 84963.0243 84560.95248 116767396.9 115052725.3 115087450.3 116735154.1
4-phenolsulfonic acid 5426966.924 5029119.889 13860238.11 12673762.83 53776654.4 54252993.48 39584960.72 40889676.77 23582036.44 24576241.82 41281813.91 37696223.07 3867035.266 3576640.627 19282397.16 19343236.09 65989149.46 60195414.85 20289626.94 20204222.33 201046001.5 198977597.9 184523485.3 201223013.1 187131116.7 177407752.9 112624305.3 105324003.5 139326530.4 129197727.2 139012.2507 134384.1594 140468.0254 143257.4085 52151589.38 47319873.07 48878145.19 51847861.32
Dodecyl sulfate 37254543.01 34758682.35 69368909.29 62606693.13 67039658.37 53060290.21 64995157.88 53571501.25 86695987.3 74641554.47 197328719.5 179942786.1 144424563.6 118987525.1 174907460.6 176933034.1 201203352.2 144339678.1 181461726.1 188838462.5 112388293 101439776.8 64968281.41 57608974.07 153098124.6 94502397.24 153929506.6 132517507.4 159083066.8 152112606.5 2087920.65 2017717.139 1843489.604 1999794.897 104941038.5 117091367.9 103591082.1 109226918.2
4-Hydroxy-2-oxoheptanedioic acid 96433746.13 82446638.75 121343510.1 109328973.5 25429887.97 18916534.6 87216107.43 79385391.82 105557754.4 111074923.9 99131361.91 95322450.69 106270998.1 98163592.88 79346063.49 64403977 111409053.3 82232792.74 99657378.93 98528007.35 165675984.5 170523204.3 116850335.5 106590455.8 164372811.8 102288496.9 97693834.7 101138999.6 84886607.36 76785698.52 11463.57537 17153.32687 37278.02292 28800.23731 86036486.8 75868832.22 79402535.46 86101517.59
pro-cys 19264783.63 15991893.23 27119637.07 25084124.07 20885239.24 18104679.08 33940904.23 26810492.28 30392364.09 28331899.59 181423895.7 147243577.7 138357752.3 117567473.5 107954588.9 83113808.08 151313169.1 107301625.7 92699157.94 95100437.06 35477442.26 29401735.5 35415796.49 27792700.13 26551393.73 16099171.63 26889385.44 24144358.43 21872317.88 17763640.66 54030.74221 60726.72391 55436.41264 90082.58524 53152988.1 52034323.87 53158183.24 52784996.89
DL-Lysine 73115530.74 55647339.64 47796723.92 35778647.55 47462628.1 41857390.45 76127291 71497011.09 32338583.42 25970843.72 75303714.56 63497125.4 87181879.98 83256853.69 74547918.26 62812189.29 69629020.85 42049970.64 168136129.4 140246710.6 80174656.26 77064239.93 66425292.79 62187445.55 135693317 73884431.67 65850026.27 55619988.35 87924643.16 69156666.31 145670.7636 344803.0458 298710.2613 260172.764 136166843.7 139118408.4 145911413.1 134204852.5
Hydrochlorothiazide 328605.2942 303914.0307 462809.9531 438324.1025 327729.0536 308880.9633 421471.1041 383012.7137 363517.1555 592262.6466 722783.5522 578919.3206 154840001.2 147759381.2 500257.7256 400522.8702 666620.0688 522782.1146 502556.4997 727644.0375 2985380.429 3698190.075 1929306.785 2085948.316 7914025.893 7072816.149 993859.8859 712656.3512 426218.5176 365162.3322 183847.7321 181560.5711 193665.0858 202009.024 10158276.76 10900343.58 10066998.79 10419885.92
N-Undecanoylglycine 151819037.8 123023762.1 19575472.9 16396741.56 120771253.6 108392757.7 116751960.4 106365303.7 68601004.98 58562394.47 10589344.37 9110616.883 37856606.74 32413989.05 44966187.03 34699613 38444899.21 25175652.65 31283901.34 30417129.11 126356282.3 111439374 128663443.2 110759015.5 33764599.12 22211758.89 24554558.94 21287235.94 25149520.16 22384937.77 1338069.897 1446108.089 1216234.75 1232311.854 43776376.16 42185438.27 43231698.79 43453671.97
L-Iditol 57440800.78 51202079.7 154320800.3 130525211.1 84714778.2 75514266.21 61831970.72 52963794 82347310.27 60359801.26 60408561.9 49653928.21 61465013.15 53246651.05 42113123.79 16746983.47 65322109.85 39593856.3 28421622 34057376.34 144799990.8 129680242.3 67855844.95 53839788.73 49547091.39 30633253.16 45476902.02 40458862.65 70653463.64 62630398.08 92604.95491 93861.07372 120164.4291 55315.79674 67025643.35 68862510.53 71630239.15 66176139.37
QV1MVO1R 73381966.84 55925057.05 154836443.4 114298186.1 58377033.18 41468273.45 70739420.49 73209427.44 46398540.48 64238849.33 62146320.71 96478811.03 79468824.29 103865478.8 71791823.03 61467834.83 78725992.58 73075915.81 114156755.1 110438815 105914499.8 67286577.7 114532070.5 109420349.5 97013477.22 41543565.9 62134454.65 56247778.85 76155347.63 46047732.45 13318170.58 8583359.68 11743998.12 12129219.28 59231528.78 78062131.49 72376053.18 60335419.35
stilben-4-ol 75936025.81 60814337.17 112615961.6 95304255.18 75472504.41 70877479.17 117362899.4 107019911.6 106830795.7 95522863.13 136590416.6 114412877 126594327 106720262.5 125198930.9 94262082.2 130487061.5 90000131.42 128414650.5 122380496.9 111909695.9 88455010.06 117208421.7 98839720.87 123476918.3 83343793.94 118239122.3 99051803.66 67394372.81 64051659.52 27873.50913 28674.9506 31983.72377 34847.46816 91744674 107232148.7 90433961.13 96902216.99
L-(+)-Tartaric acid 42551072.87 26809195.51 37063349.33 26238465.49 15065132.26 13898451.77 37788514.65 33978440.62 28032765.1 26419536.26 8403637.68 9715113.041 11453594.03 12464208.39 15809982.83 8757739.699 9101963.065 5628064.933 16425211.24 15162161.16 76872962.95 78235053.29 29228924.13 24514348.91 106964322.3 49653676.15 27416334.95 25635406.22 143591237.4 123666085 1478140.21 1808970.589 2042326.234 1549258.256 111789358.6 109414631.5 94442039.42 114892684
Methyl bisulfate 4461634.427 3645240.293 28808244.17 25235400.57 7746185.397 6320650.117 78023008.57 74587305.39 16291754.45 13947686.39 145748954.1 125597432.1 42330907.8 37944803.02 27701717.48 22523386.78 63708435.96 47365528.84 53634914.75 55584915.54 16666629.33 14904044.94 6946718.33 6358545.855 77491606.74 57242245.4 8305212.072 7422989.764 123408554.2 100573471.1 91398.63665 77735.13866 67803.52421 74581.24934 57937733.68 57518352.94 65934545.87 55341021.77
Phenanthrene 72671296.57 58007542.78 108003431.7 91103616.78 72038596.72 67324917.82 112666372.6 102867650.2 101796538 91199603.01 131615000.6 110053104.2 121420647.6 102549557.8 120705578.4 90258690.9 125137107.5 85768171.54 124843702.7 117573781.8 107605986.3 85843806.44 112501400.4 94677135.63 118704021.2 79681389.44 113559371.3 95379334.99 64415792.37 60942026.43 14390.85206 14788.46415 16477.06208 17929.85912 87131655.63 102921886.9 85849720.03 92375437.97
1762789 16546018.75 10991511.24 20912129.54 17706564.43 69129868.61 65209449.09 48341118.15 42941669.66 15791240.12 13019739.38 27010962.95 19511895.74 47939120.01 44398266.36 94701468.12 80432413.37 41461217.46 32684670.93 39608641 33179088.94 73240010.64 67655951.72 61030309.05 58314941.74 128527241.8 80153237.67 79799858.29 67061138.47 40595011.77 32085208.28 24876.88685 24958.58797 147038.7338 25738.55781 34776742.15 38292254.71 37450626.94 34996321.07
N,N-Dihydroxy-L-valine 1660706.216 1282570.22 1585339.723 1418229.507 730035.1117 731254.7292 1259456.1 1167783.485 1109976.497 987364.166 878583.7533 877744.9173 3579690.439 2882987.86 1125898.88 932064.3593 1135377.385 820680.4636 1528405.974 1905643.416 4148490.71 3804171.382 1061874.125 993440.7949 906192.4945 691042.6945 126913028.1 109888321.8 980148.2114 778884.7217 163273.1821 228101.7641 233159.2413 233496.72 10514564.31 9867100.761 10814424.82 10198799.24
Phenindione 57719101.39 47466471.12 117667193.4 99352507.63 45726958.87 42772647.74 99589837.9 106308469.1 83544894.92 81410989.3 105342716.2 95994589.19 93320030.9 90224379.49 77691942.44 64207889.38 105255881.9 79547147.34 107497365.2 90753449.85 54261661.72 47343399.98 85988496.69 69936164.3 58058293.67 40177977.53 72564723.73 68888831.31 54349507.8 40653121.98 27109.47844 91057.1305 85204.52762 103021.2867 79328403.15 81496447.02 92227233.1 75131672.85
Adrenic acid 61542062.95 56434361.94 79816030.49 69242465.89 54448994.39 47050854.45 69853508.63 70974620.33 123000102.8 113573733.2 35611739.66 31104806.2 47075383.03 38413449.94 70672654.62 64552126.86 60759726.22 48725690.98 48878783.93 49467814.68 69628806.84 61317231.94 52926195.26 49334180.75 56440464.8 46222573.14 63698268.76 55380917.35 38924577.13 35912965.52 250822.4532 250629.8172 281971.0914 285851.5468 46027649.68 47676704.45 47331853.5 45995158.01
(2R)-2,3-Dihydroxypropanoic acid 13053845.79 7843837.212 30872278.43 35620281.56 20307809.29 25027605.93 43877252.63 47909657.48 35626877.21 31611275.41 29217974.92 20681542.37 43610932.98 27858225.95 40501636.99 24424899.76 33207276.18 19333927.24 42379563.66 40548269.57 34335425.44 27696958.66 68275062.91 52601144.33 46842721.09 30220621.96 69296486.02 67650725.27 34407314.89 30256750.19 28608.14577 164725.8424 207744.9169 243578.3823 64163650.91 105441375.7 68408000.64 75367607.05
S-Allyl-L-cysteine 11448006.71 9161978.162 25728201.17 17297099.14 16519137.21 12581877.11 32745219.23 28683378.88 27006293.4 26594017.32 82087065.12 70331853.19 71854554.47 58818702.24 104049179.2 69386305.29 82040945.55 53851776.53 106400786.5 100402370.2 47216102.27 38800449.2 32773761.08 25595673.73 37708949.62 22484181.56 22948977.14 20044328.04 12627059.42 9970890.137 18143.59819 85219.84363 66840.4514 76527.86578 18328801.38 17315398.77 18726765.79 17860348.38
N-Acetylalanine 42329555.02 31945861.96 37568803 35983391.42 62670438.13 54700493.43 56608011.45 48090213.87 42645738 33518719.88 20969697.51 17131384.03 65499941.79 48672085.95 38866327.27 26826141.78 51718727.68 31406100.45 54770153.22 52655365.47 91458312.74 65072326.48 54711316.95 45354836.76 103851688.8 61246117.68 78413581.44 65905236.05 70629560.87 58478906.1 37552.9823 34208.4442 37244.46029 24106.38606 59970163.45 58690450.98 61124694.6 59152998.08
sulfoacetaldehyde 33191293.29 19891863.8 18292994.2 18163701.74 32608111.85 35247302.93 22955348.56 21387665.57 19183680.67 27450139.36 26249358.65 29671233.73 37873818.59 39931714.77 32317269.6 28787432.22 29598955.37 20757382.85 40452998.2 41313148.13 28264815.72 27454787.91 25523587.82 24872139.88 41643975.85 30998348.45 40164729.09 31340418.17 64446270.56 65734195.4 1250423.37 797494.8945 628731.894 624902.9365 88858888.08 83252852.2 81656056.48 88708879.28
3-Methylhistidine 27389263.07 21980935.11 26083026.16 19700444.92 41195227.19 29383946.51 39636260.07 32448191.54 60341193.06 48351623.74 35936533.75 45092136.41 75068606.11 61816577.54 50195040.3 58746544.32 41154961.77 32731705.2 71595974.74 60154400.68 105318644.9 94119249.27 63315242.89 43125455.74 68222994.54 43352706.36 56715488.37 47436802.97 56054477.01 29048194.65 53888.30353 30426.7961 28019.59427 25756.10883 49003680.99 59539544.72 49670081.25 52695374
Levulinic acid 13071415.96 11278534.08 9134778.486 8653919.785 38009091.54 32594291.88 25657974.79 25323761.25 13361391.76 12458273.79 9411594.019 8764310.429 28420877.84 27863077.86 25207218.12 25275055.21 23121072.06 18344915.57 14219237.59 14414576 66437590.99 60383610.58 41492948.59 42824834.26 91705589.65 75563574.62 60125495.51 54946357.45 28763229.15 27922641.59 6765130.147 5933984.537 6156049.7 7330280.797 20014805.2 21308583.96 19517373.41 20614425.5
2-Amino-6-(1,2,3-trihydroxypropyl)-7,8-dihydro-4(1H)-pteridinone 86373589.35 67891741.07 59613468.48 49730808.02 89778343.94 75929766.54 50462070.68 44246103.21 66641061.88 51189467.53 56490552.12 48528029.15 64925289.96 55614921.18 51252336.68 39662306.82 54426489.79 35654960.98 57216770.94 46879441.45 60226391.14 57799912.44 59522147.02 51694924.66 49731644.18 28583551.9 50237541.65 47932980.94 82752040.79 74307985.17 20884.31974 30330.8229 22253.5215 22757.77945 87117095.93 88587824.43 91754301.31 85914992.52
L-(-)-Asparagine 83356360.22 70600428.51 63644473.55 52370916.16 60481461.25 58017517.47 52379189.69 43274672.56 62530686.36 56008030.65 37372055.06 19548838.42 56657332.46 48541748.1 37878080.72 27913404.69 50734358.43 33084556.61 43149615.95 41192546.48 77390869.13 71560772.68 50070505.39 46974745.46 54671767.62 39731350.62 54731941.24 49838996.32 70595943.32 55227607.24 274209.2154 225098.7318 351496.6462 294280.4294 83036043.02 78231319.64 83780323.4 81104390.37
Sulfosalicylic Acid 7229851.435 5514894.487 16248820.41 12603247.36 3888355.347 2978341.806 7724380.65 7321057.294 12163871.52 11256902.51 4606977.177 3426049.401 3116927.208 3418573.07 5132451.517 3690155.223 4503273.662 2587469.47 5618641.812 6030180.655 76704814.87 62696394.5 14004782.92 10128174.79 30073342.94 17467312.01 28314278.56 24426874.09 14208463.88 10364352.9 18696.9445 17075.21134 22296.31564 28964.60141 11983289.24 11779286.41 9999643.776 12694415.5
Guanidinoethyl Sulfonate 52210756.65 42866101.02 36940538.18 31772045.59 25311374.12 23668427.1 37143667.48 32440251.02 41988385.98 34589531.55 63728687.13 52949309.89 81085818.24 69284576.64 56736706.14 41120672.33 48392069.44 30164851.58 36101662.33 36276374.07 52470203.17 44332875.85 62012522.93 44129163.41 67953716.78 42868353.91 65069602.48 54580268.77 47041088.26 38479647.88 19951.26044 18113.16859 18094.97705 24270.95191 46408062.14 44681867.15 43944566.86 46580204.98
afegostat 67201568.15 51787605.16 77567169.64 62331553.31 45572265.13 38147373.56 50247095.19 44242439.22 59082539.97 60458951.72 65594095.11 55485190.48 50243267.89 38373359.35 40873297.58 25764099.43 58696384.28 38603935.15 49029855.33 49970335.19 38223842.24 33562007.78 40224921.3 35386530.82 31193983.19 18631091.21 35401911.47 31233484.48 24242941.08 23227406.07 40926.01906 47332.70021 50518.896 53043.80675 53611343.81 54664084.52 51622349.22 54666668.34
D-Alanyl-D-alanine 4530584.98 3590713.066 6115349.374 4798503.171 13562387.36 11937918.17 10673320.64 9640226.414 6705083.589 4985599.293 14684691.08 11682262.49 15051731.67 13026815.51 75285040.85 52149850.33 11785380.94 7434404.334 33433095.74 33523654.75 49858687.1 39532336.17 17649551.08 15118094.84 64631017.59 36570579.49 22228101.58 19020983.3 11922069.36 10435552.97 18063.39627 22581.79397 18234.59194 26596.51605 23037308.23 23952924.74 22843797.67 23408716.32
Phenyl D-glucopyranosiduronic acid 1516722.477 568066.7255 5139778.361 3944893.241 6400855.48 4572944.215 7179954.408 7463588.965 5311975.855 3696524.517 13517323.03 10013939.72 1263536.322 986708.9934 10887271.9 6555198.917 19768817.23 12408321.77 4407144.735 4113455.292 68763883.98 56983520.45 59467256.94 47995713.72 30089335.6 10836162.5 19277876.72 15444320.99 20355251.93 13492379.86 31814.72481 31410.13698 32045.36832 31533.44544 11875403.23 11726703.62 12589967.86 11584272.71
N-Acetylnorvaline 10217665.61 8110047.076 10572402.73 9183892.225 19699806.27 17203735.52 12992105.96 7896932.518 12020672.18 10181954.73 7808152.869 6865734.606 13000696.68 11276365.91 28069538.38 19677076.43 14494820.3 8408600.082 12567728.72 12866674.69 40364851.74 33749155.1 40667440.6 32606402.12 67498701.86 42328833.04 38644441.51 34090957.8 26488458.23 22112332.5 49438.4891 139670.3128 49495.75111 32480.64987 17205062.65 17070223.56 18722601.79 16566304.41
Bicine 248773.2007 238792.9437 233363.4491 218365.8318 201623.8538 188391.4905 227816.1866 214302.4484 244690.978 292886.7514 224117.9713 205355.7476 893115.6214 979055.1359 253914.1373 208767.1661 257862.4845 186613.9422 223201.922 289740.4028 1062431.699 830425.683 324653.1898 266724.5193 365682.1638 298749.861 68237060.14 66081138.21 202653.7993 185577.0798 112801.5445 112181.9918 114552.2554 111049.0958 4438065.187 4945655.916 4556468.924 4565803.046
Nonanoic acid 35061728.84 27019308.66 2394480.343 3999702.44 79160588.23 54446246.61 76961979.41 77232419.59 43562667.23 40444875.53 1701257.425 2791545.734 23288909.4 27503476.6 12503677.13 26282931.53 8047091.085 21537188.76 23891943.1 27499844.35 45040257.73 27963730.34 31605157.89 26489360.49 2135217.89 4979731.633 2585343.216 1661528.323 3176381.107 582671.007 1640400.898 1295821.21 1152076.371 2362787.007 21720866.51 29101264.14 17457302.93 25690056.9
Oxalosuccinic acid 15568636.47 11449049.96 48859843.69 42225794.58 17318792.68 15984627.17 38415331.39 33065705.93 43226792.47 32103215.79 24910180.13 21605549.26 14389132.62 13136400.08 16161597.77 11863360.06 9912119.129 6555205.9 8361499.425 8637227.895 27048448.92 25332638.61 50423912.76 46194561.19 60728970.15 40517594.84 48344329.67 40432217.29 48787429.63 41836215.21 16655.78268 20247.09734 23667.07022 25695.01981 676710.2557 667898.1028 796592.3443 627773.4936
Succinic acid 14801708.48 11404255.75 68146076.81 56551737.32 13961557.85 12752894.93 46732741.42 41055936.35 51978905.6 38920427.04 31466033.68 24402910.85 16088509.59 14884234.09 15294988.87 11891067.58 13211855.38 7966266.283 9201092.795 10176578.17 24030785.16 22561601.47 57501337.76 48461003.06 51824402.54 32376085.72 46394696 39069489.97 41327998.95 37864559.32 180027.7209 217003.7989 247486.6924 290199.0206 1013909.663 1374808.21 929928.2967 1146925.893
2-keto-3-deoxygluconate 10751366.24 11389090.09 28410068 28118242.57 14244528.53 15846241.49 33839348.49 34157305.92 23852222.38 21804172.1 49133722.54 36178309.96 29717029 31075229.23 41547661.31 36527218.73 34730556.35 29272868.13 38492832.51 32304979.01 38270362.6 39041198.25 68493902.71 62786640.07 65529188.3 53403129.09 53864261.66 53238913.2 35601960.78 31914544.99 29801.37261 24604.80007 24596.24286 132534.3021 15477994.96 15918785.94 15596871.88 15608155.21
HEPES 139792.976 110844.7545 131639.0682 98982.46813 4575590.412 3991101.939 517110.0752 455634.2028 232804.2506 475432.254 14131549.83 13337990.89 9644075.485 9214349.083 14238599.08 11021534.66 7744838.44 6416830.833 56940468.37 56478037.54 5041534.369 4903832.12 218266.2048 229296.5583 1487393.169 464101.3171 313082.7713 300424.6804 920982.9187 778575.1352 16032.17814 15939.89807 31880.80568 22338.86328 11764559.6 13188249.88 12711622.12 11941001.97
Myristyl sulfate 10837082.29 9316418.528 19062402.15 15938075.96 20617600.09 17550675.29 16970097.89 16316920.01 25981939.9 20582501.7 51861253.84 44435734.54 29961169.07 26266108.74 39330677.54 32086154.8 59021752.15 39849662.34 37016559.72 43731668.72 28546618.36 26682624.25 13417692.72 10841283.81 40708231.66 29925684.26 49809309.88 45452563.3 55217025.79 46111241.84 513524.3827 574870.8344 561300.6086 557379.9529 26967716.14 32093433.13 27478040.1 28338393.71
Indoxyl sulfate 12296796.73 8868600.246 47790948.62 26728179.91 12147929.94 11707744.92 13418691.94 10942267.53 14799682.14 16956186.31 23176620.38 25640898.51 11386054.66 9737541.195 4727597.094 2905075.471 5680634.435 3488073.147 12661438.21 12979327.72 50095069.28 33683830.94 41430012.12 49453468.24 49264676.6 29070415.03 46182171.97 33990221.74 56037673.03 44764223.93 40440.47691 42451.87787 45743.03078 50959.94019 15836089.18 15595377.33 15794148.08 15783143.92
4-(Hydroxymethyl)benzenesulfonic acid 5057294.168 5181045.728 26526749.29 25909732.66 3328831.489 2999229.519 7442282.243 6549533.955 52492115.83 52492834.53 13467309.97 12453821.05 26964634.78 28003779.31 1925209.184 1123126.878 3183160.109 3067492.252 7667283.639 7929263.315 7692781.828 7915449.99 2780647.314 2734322.501 11574876.34 10927766.04 8398533.802 8283756.776 6248645.66 7835885.99 182405.2656 165532.9923 170684.4036 157709.4487 10458205.27 11780246.88 11193555.17 10671209.74
Sucrose 8369509.172 6348207.748 12813976.39 10801831.96 4557593.482 4254515.191 12692297.61 10863347.45 25700637.49 21509003.07 5574249.641 4699162.996 6823717.793 5544498.411 2964437.715 1991232.104 9765787.6 6131151.65 11177618.72 11575142.22 50932778.2 43656783.62 16586138.22 13786614.89 14654860.12 9086637.829 12387902.11 10994490.16 39060490.08 32653639.31 45452.61829 52717.24511 43487.83259 34109.47498 17505860.48 19191174.12 18600946.76 17650919.88
4-ethylphenylsulfonic acid 541716.519 373500.1623 879920.7807 640416.7548 11867051.27 10296405.28 803763.8515 493015.3938 842850.0873 706783.1715 1243149.495 871609.0856 507669.104 483604.3873 6500189.675 5289731.341 856456.2293 663792.1384 43304512.44 55776144.63 2353560.987 1022965.42 1267017.522 1207810.394 4386858.397 3010002.208 7552363.076 7546269.026 11329890.67 10006374.86 201664.5186 199294.7044 226918.1562 222061.3218 6163758.266 5873453.51 5933645.396 6165582.878
Creatine 31922083.42 29872916.23 28380592.3 28019311.29 25822616.01 23103308.67 23696480.25 22775580.18 34637753.1 33301097.83 41532014.96 37946760.67 22705937.02 21989020.17 36266529.91 35391544.91 24369343.41 23951355.09 48444740.42 53096455.16 31860823.66 31476780.53 25709341.7 26443224.4 34434286.86 31098753.43 24441476.01 23637785.59 29262146.14 28289971.71 35040.36444 27249.2078 40131.82476 53946.72261 40833121.01 41759863.29 43246402.97 40275012.36
3,4-Dimethylbenzoic acid 14221101.9 10777174.63 26889356.19 22396651.64 16737236.67 16008767.82 29833010.85 29256466.24 31353791.52 23007337.93 14195743.79 10955316.78 28005165.62 24956145.71 50817182.51 35824448.97 18854603.77 10449747.21 18743126.53 18129894.82 21769261.32 18585986.64 29401619.99 24764034.94 25636752.39 15782442.11 20743111.37 17708960.23 15242605.08 13595061.11 1068923.091 1046361.159 1118342.877 1252241.389 17141663.86 16563306.67 16767615.42 17084246.65
Dihomo-?-Linolenic Acid 12122762.34 12157666.11 20797967.1 18861926.56 18084083.14 17163374.69 34645834.71 30124664.67 20982138.43 23203070.18 9052233.715 5480527.687 26359520.41 24171534.71 18964127.81 12541677.79 19110668.67 18890525.57 21049019.89 20343324.74 48091344.42 38470105.43 34271054.86 33856996.53 44192326.1 35156233.66 45601822.75 41640885.93 21186180.58 24205116.53 244280.7868 234838.3548 254625.0445 247677.5295 19301757.16 21301415.38 19567106.57 19838007.44
3-Hydroxybutyric acid 3618621.626 3057473.405 8256610.911 6230277.102 9145215.009 10117062.57 7783791.789 9588335.415 16647661.7 13912761.01 5214204.03 4611879.887 5579990.299 4809033.643 11661878.38 7002181.087 4006745.884 2154137.921 15843859.27 15482854.09 48365256.82 53829424.39 11313495.61 12000634.81 34976190.11 22070361.81 25149120.97 18597351.82 18121011.25 13447503.53 373729.6111 28357.09598 449435.6179 359373.2067 5921102.864 4948405.831 6394972.179 5438399.149
cystine 8189534.949 6168625.118 10727418.71 7836648.931 6545121.825 17244897.73 20256150.53 15283465.05 7215850.998 13401568.65 10937827.53 8015389.849 19397738.36 18629212.19 16585308.17 9600046.645 17527754.03 9387020.577 27854964.65 25038607.83 25934906.42 17226987.29 16075592.76 11089675.36 39795427.82 30893936.84 18528625.63 16532629.38 23360992.55 21603072 64067.21814 282678.5908 45363.84419 39347.31315 39606612.91 44541148.43 44727496.6 40440010.31
glycerol 1,2-cyclic phosphate 47521713.06 36748683.1 39324954.33 32966999.27 34498436.72 31117427.9 37005660.62 32068880.24 32247764.24 28215433.58 23432412.55 21357501.47 24831958.01 20924739.85 30068064.26 22085843.27 25826753.05 18482989.48 35771751.06 38490183.01 45577011.21 37499219.56 36162245.68 29341918.33 45351696.91 28661563.99 46401500.3 42513953.41 41054608.94 35882723.94 42889.65295 47486.27503 43031.4862 41608.75036 35380289.15 35254219.73 34850901.76 35504602.81
Carbocysteine 29655246.02 26104842.17 38028584.24 40957263.71 20206024.78 24309258.98 27620678.46 29434343.07 36012717.32 23820668.74 33589158.81 34558500.03 34206413.73 40918139.86 44498814.62 31919020.01 27811719.6 27279260.1 25653795.45 34022526.83 44431024.93 36927313.3 30923747.27 34239488.03 43742000.6 18832399.91 34958605.82 33570718.91 26380101.28 20355911.58 253735.138 218060.8412 238445.1431 241979.9363 37082343.38 44836304.55 36102669.05 39943900.94
Pregabalin 33625638.94 28814089.02 44838484.27 38706002.41 28629522.78 26960682.88 34230887.71 31639490.04 48169047.57 43407559.21 34597944.82 31600255.93 30664095.2 31115421.04 28798847.73 23303275.46 40285606 32518394.67 31653477.2 31532602.55 21048224.58 20338909.48 26945527.53 24757397.25 18644499.98 14221964.24 24193937.33 22353377.04 20283831.03 18898247.03 42805.56546 43370.94919 39750.78294 47162.875 23417909.98 23903885.28 23926565.94 23371801.95
D-Saccharolactone 3928699.919 3622366.185 45311165.34 19209297.25 8439397.086 7128247.034 22434832.84 18997090.01 27097199.28 18362013.23 29714105.16 15531044.66 15544854.64 12373528.29 13439113 7800579.647 17274236.01 10957889.41 8526177.121 13883022.33 11161057.87 11653004.45 28059441.91 22004702.69 23960840.77 21133592.06 21196918.71 15964607.33 24941268.47 24220172.03 16618.76108 16957.71964 17313.03732 17123.19464 2075700.215 1935795.946 1918122.578 2092463.297
N-(2-Cyanoethyl)-L-glutamine 22626479.28 30324412.87 36890786.12 32127634.75 33701685.98 39348119.75 38491513.5 34328990.05 31146165.15 33671003 11545617.44 10184428.44 20687822.97 17970735.36 25144569.79 24710706.4 21037033.04 17490709.92 25286345.72 27420425.27 36500304.01 38859262.19 26686311.08 23062955.66 33884506.44 44753325.73 37606612.52 33672212.11 27774803.17 35742846.93 18122.14516 18221.8757 18639.99218 18428.60522 22647945.8 22277464.79 21816304.35 22809760.38
Ne-Acetyllysine 23314840.74 17661327.72 10679878.91 8685719.131 17408116.54 13577274.47 17602835.61 16262209.47 7284379.87 6040647.626 15411007.86 13300922.57 20698123.01 17936098.78 19719156.26 14063852.11 15526235.76 9283997.312 34345457.85 33068154.9 25223781.75 20478760.73 17191980.78 14753854.23 42017687.88 24714785.62 20552654.63 18167078.41 29690509.47 25805474.2 17808.36385 40328.56665 30500.28354 18252.63139 31176273.09 30795418.13 31512045.28 30934018.08
L-(-)-Threonine 33623117.68 21203987.47 32584177.63 22821873.26 24759844.8 25542898.2 21517442.29 21341600.17 23893645.62 24266805.21 19072086.01 19306512.2 25959334.01 25924158.13 27130684.84 17699813.85 25397758.65 15610909.22 24050885.19 26144905.6 32913532.37 29847045.13 20362851.22 19368167.43 39965340.46 23218044.69 21056812.67 20883292.34 28559209.02 23691586.49 96357.33935 254391.5322 152336.5097 166374.6963 31860733.62 32656861.95 36284995.59 30599064.39
Ac-Ala-OH 16040553 12879305.89 24560647.13 20827437.6 22313205.46 19580884.31 28747153.17 26033393.77 30148439.06 24356892.5 18057163.65 14125843.63 28414585.52 24588790.19 34008143.66 24923643.16 28924598.37 16787994.29 36217918.77 34223460.95 32163681.21 30079704.12 26384936.19 21088076.07 32783203.52 17330971.02 37328794.61 29375485.25 28997296.81 24353918.68 30344.27121 114648.9542 119021.3394 112031.7424 22157237.27 20826394.02 21768936.08 21845543.89
pyroglutamine 27192582.68 23610090.52 18221046.5 13946741.47 22421276.34 19339736.56 15637367.36 15497355.01 21094324.17 16684449.17 7323867.643 6663415.612 13021392.41 8063086.095 18580404.01 13651019.18 15227181.35 9144246.349 16332331.64 15975548.76 31880119.33 27679411.76 20675037.34 18356490.51 35515543.27 22646155.63 21460242.11 18246659.87 29227343.36 25187509.19 36808.67157 59422.37649 39049.81461 44097.16855 26165395.54 26607959.09 25544475.74 26527998.17
6-Hydroxycaproic acid 14312825.57 11261826.64 35655131.51 28783730 8547900.85 7407414.313 18554060.46 17337208.94 21220772.04 17957030.65 17160227.88 15519368.19 10377558.18 10095786.89 8072939.243 6645160.105 13904700.81 10095624.98 10029075.22 10758971.59 20750287.79 18697250.53 19368975.56 17502351.16 10071153.88 7508676.711 14194654.45 12075583.4 8455533.568 7389530.459 581142.1972 774065.9977 582530.2492 676921.7505 24185380.05 24387563.09 24675674.59 24092530.64
4,5-dioxovaleric acid 1114297.304 2922378.787 25810934.37 16860931.35 11004757.28 11576671.63 11169841.46 19359677.6 4292055.832 7272342.298 38459416.74 6397467.87 27247553.89 11182085.93 13600618.56 14777018.73 1207432.851 8124805.611 12166283.9 12242418.07 16474871.75 7061133.871 14219756.91 31492778.36 23710931.55 10238578.61 8994345.561 16219026.92 2151174.179 5167839.811 22939.06818 265522.7807 19597.62321 222544.5285 11471131.9 14222188.79 13066903.7 12047500.04
triacetic acid 2973299.291 2116902.508 2179602.443 1847301.286 4960895.814 5037783.033 7819354.034 6905521.785 8298683.803 7096581.977 6545831.028 6516747.476 4361410.392 4082757.826 8956160.973 7525537.247 3505042.736 2048787.96 6528296.419 7322982.121 32553511.92 26114278.18 10874190.1 9474689.412 35143913.67 21609804.41 16283799.86 12694081.94 6174706.348 5482193.41 144534.2691 121546.3789 18959.83832 19138.48764 7368685.903 6505376.33 6358975.586 7449573.334
3328 33032868.05 14221798.48 24880324.52 20844723.76 14312158.75 12946822.43 22723096.51 20067592.59 26472101.49 22560898.83 16971336.46 14734000.69 17879042.51 16430774.85 15963400.65 12653316.11 15482054.64 11914425.77 14853577.29 15620177.47 13384097.1 11778064.74 17678393.87 14733676.12 13322428.3 7543066.735 16459897.29 13034428.64 22180563.78 18245463 32178.81691 27978.92853 31518.59067 27874.94766 21703528.52 20285695.71 21051309.32 21443588.36
a-Cyano-4-hydroxycinnamic acid 1306470.86 1320282.299 1893848.142 2229686.008 1691793.099 1576086.066 1580317.835 1716850.91 31662239.29 27820819.88 774697.9091 856487.0424 688678.3394 476889.2592 686105.9186 598767.368 753015.7897 531255.4063 834821.1784 906969.5019 2336627.67 2086539.244 1499148.317 1432187.948 3195413.94 2461788.453 549434.3131 478797.0079 1405378.634 1248476.19 1374572.816 1259598.052 1219803.324 1150851.049 3953342.247 3987362.501 3820997.997 4007759.938
Meso-erythritol 9512876.521 7657271.647 18557909.32 14918053.87 6662510.414 5341266.302 12044794.1 10714659.69 17353569.75 15033679.09 7156784.721 5864449.916 7333817.894 6451943.412 7745590.502 6153510.646 9388724.095 5775118.687 7500112.543 7666865.135 32772542.45 31049766.41 15597484.47 13302709.01 24875103.9 15268584.31 13978745.3 12641756.62 12874989.84 11380093.75 48900.05508 49453.55949 52221.48977 50160.26999 10043462.64 9840161.872 10692927.17 9778363.768
Monomethyl phthalate 1909000.702 1335563.511 3199325.058 3059127.021 25222484.66 22164532.18 13764805.29 9427610.311 3562153.44 3717406.825 15710327.16 13917640.17 8745940.602 5374759.319 22532491.43 16588691.47 16543395.09 11574982.61 22690021.73 22284990.88 5568314.895 4907209.587 5677475.735 5784990.933 6307805.15 3569487.085 30622083.2 28738120.2 11681741.21 8228166.878 12909.89344 17087.96129 19583.80417 16323.96897 14520015.62 14588725.7 15024599.76 14375189.45
3-Hydroxy-3-methylglutaric acid 28325101.67 22802359.18 20812439.11 16619309.98 23097867.23 20273022.92 14487879.29 14148319.07 2796897.152 16553234.34 21623213.11 17066700.88 14658708.87 2398973.619 12382627.23 10040076.96 17610542.68 10070822.29 10486723.41 11040021.79 10721885.68 11167260.34 14832971.52 12263139.73 9906106.442 6473487.698 12657953.1 10624898.64 24040804.81 2604419.232 48194.17106 36418.14709 41990.78911 42361.45476 24988885.84 23475628.67 24111278.96 24874391.73
a-Cyano-3-hydroxycinnamic acid 7112745.163 6477175.608 15564247.46 14909555.22 4245112.602 4706922.119 8476967.781 7069607.716 11536530.4 11661840.9 11753341.52 9356150.002 3568012.801 3128839.079 12752478.72 10910618.51 6965663.341 5091420.513 9366606.302 8795389.819 28236138.84 25551989.94 21969413.72 21177737.22 28109892.56 20157174.78 13089849.23 12284494.01 11161292.56 9071326.55 19892.50225 19775.29929 31998.06065 22226.3794 10864455.18 9504106.836 11076562.02 10365899.11
2,3,4,5-Tetrahydroxypentanal 20333463.3 16105383.73 16472249.01 13565266.07 22320014.11 20180514.69 21722442.37 21424674.74 25454457.71 19417501.15 8297358.934 7251599.072 9970411.081 9785470.976 17826427.2 13543779.52 11177591.31 8252881.269 16218350.72 15767030.71 19870113.81 16612543.59 13495039.02 11635302.61 20646254.85 12919830.04 29055576.67 23628494.2 17819363.43 16067058.93 77331.16783 67126.48161 66221.8303 68916.11535 16018814.5 14205619.92 14325449.03 15910170.71
4-Nitrophenol 1850914.778 1773928.665 1150300.91 1766255.389 1561191.254 1367200.892 1621497.69 2010199.772 1957718.02 2002757.638 782854.9025 1303469.291 1694258.926 1718301.238 1021015.114 1457452.642 1419459.61 1731235.523 1683138.432 1486736.089 6264911.448 6739579.466 3552926.743 3797376.873 6301245.79 5414307.743 2732864.99 2738776.593 28328585.36 27098584.08 1413687.507 1546619.312 1659080.949 1621057.407 2028947.501 2191315.617 2235684.153 2014498.385
N-(1H-Pyrrol-2-ylcarbonyl)glycine 16805640.39 12803425.28 16610192.62 14289516.06 11022433.91 9652117.389 2036003.096 7794985.393 10182863.41 9579647.351 8380650.014 7839910.202 8065616.758 7502963.515 11433364.02 7946882.442 13415797.25 12415376.5 9482119.359 9251990.712 26736747.12 24659121.56 17306924.86 14331630.17 26118695.03 18742182 10847190.7 9874594.215 11113018.93 9591551.336 156714.1422 54252.88213 149922.8879 126008.9779 11072674.46 11370961.78 11173146.37 11131462.63
?-Linolenic Acid 3835065.193 3677393.26 4732079.786 6650964.22 5574364.95 4359771.256 10344753.77 10117051.67 8628580.351 7896608.15 3658991.897 3844756.318 6055634.616 6581038.769 7536038.186 7307085.112 6245697.611 5315726.067 6032966.79 7042909.296 16236305.29 15375356.1 18462571.23 20762559.01 26627340.73 21618872.41 17133888.42 18366420.34 11177974.72 9571493.821 203452.4635 204679.8345 231840.8199 236906.0966 8717628.96 8918469.157 8847586.708 8723693.509
NP-018661 6196589.093 3606573.213 4430841.175 4769162.765 20494828.74 18414376.77 15308315.42 13865139.31 3864402.586 3289842.666 5626437.097 4962743.829 9738289.553 8412113.754 7778090.737 5988532.922 4705906.929 3993614.278 3919376.941 4100485.927 10014259.15 9102916.27 12936690.68 11092089.47 27428796.84 18666092.99 24653655.57 21537313.53 12887128.13 11348921.52 1140487.452 773966.7472 933543.7713 838494.9728 9598538.742 10912802.72 10640739.93 9775915.829
PHENYLBUTYRIC ACID 26728497.36 21620240.62 18262162.62 15486765.1 25124798.09 20754144.53 16907100.63 14722002.61 17877394.65 14548000.84 17539951.62 14906609.81 18189469.22 15774216.73 18763916.5 13823412.91 19311319.57 12951099.14 16407230.07 16605074 20144537.55 18188374.51 22421668.84 18571650.37 24934903.21 15192558.31 17894519.87 15272169.33 26194894.07 23790851.82 716947.0076 630367.6517 638249.8439 589417.8654 5947432.068 5266923.804 5391329.572 5897237.234
Mesaconic acid 2143389.945 1761389.318 25663457.43 8099591.114 3185467.983 3273621.801 10428722.39 8482905.309 7644572.566 6472779.473 13768612.68 8487320.039 7087533.071 11566404.28 8369118.455 3984513.584 9008860.976 3769117.646 7090639.684 7001224.264 10653311.58 8641363.317 14625446.38 11346318.82 14438091.63 10930491.64 13192679.63 8761241.427 12573487.77 11223317.68 23425.41694 257110.4086 23610.62308 223310.96 2499964.587 2905175.352 2283300.144 2705877.466
Prostaglandin E2 9491839.489 8232296.237 25685047.73 23338686.95 7754840.231 7001317.152 5950931.755 5446123.369 15730831.35 15285049.39 3407078.881 3004518.315 3894039.959 3977153.381 5876614.538 4348333.229 7456353.333 5441141.632 4565530.39 4350634.303 16065155.1 13831463.27 12454773.92 11483488.39 6685374.711 4953719.855 12661848.8 11261083.97 4580136.627 4005786.794 173275.321 8419970.589 11065725.57 10205981.63 7828716.412 7413275.08 8102109.035 7598037.69
Glycerophosphoglycerol 17876513.82 14689919.17 8134087.722 7242931.675 20276311.56 18456019.59 7620271.822 7191176.48 9460058.521 7954945.157 8804035.781 7534595.624 10076158.05 8965106.22 8466870.164 6515941.69 7654177.139 5702206.548 7549719.789 7451820.088 16124474.85 14662655.94 8534063.478 7875189.916 20821981.92 12088956.21 10847239.25 7891962.257 22201344.13 18265875.7 64570.75903 69563.3314 83446.84759 87617.54404 23425147.48 22105923.53 22933816.72 23193384.43
Tricine 271488.1053 230123.0801 521775.8271 462990.4557 247151.2026 248110.3791 428269.7867 397975.9328 379114.3894 337985.2813 270428.4826 278134.0847 308295.5253 513116.2026 365849.0999 303508.1762 381021.2112 276014.362 294458.7337 295191.7954 383745.6176 330305.4304 334399.2505 313494.883 293213.9058 224071.8788 24506804.04 21619015.35 245008.2757 224862.8029 17494.38798 18125.69308 19082.22626 29144.78703 1901349.857 1902025.846 1686110.49 1980077.114
D-Glucono-delta-lactone 22025543.94 16801923.9 23076642.73 21662404.82 23050167.31 21352421.7 14939587.02 13005157.89 21614571.94 17010028.62 20076486.16 16674234.44 15810162.52 14496517.65 12897824.1 11521054.75 17961887.86 11946953.04 13123602.48 11100851.25 13117524.5 10821957.21 13966139.06 12939279.98 10532332.24 6826489.667 12099788.71 9902684.179 16306027.04 22305587.82 119773.0207 138122.6841 159450.004 76849.38208 20199106.46 20819765.44 17677561.94 21395650.68
Gly-thr 3121979.267 2535619.065 1606919.884 1381898.407 3787588.752 4122132.438 4819766.398 3357180.312 2108976.141 1263771.298 5328242.21 4699202.04 5380900.613 4969621.447 20175482.8 14957436.25 5147907.899 3377655.031 15201265.01 15393626.92 14982581.53 12860563.95 6620110.512 5563475.521 23601420.5 15407504.96 7342262.269 6424055.385 6431258.533 5306886.161 20993.46871 26145.25729 20523.63938 19881.95649 10968743.41 11412394.47 11737951.52 10868945.06
O-propenoyl-D-carnitine 1198287.779 1061021.243 903105.9244 846187.4556 1230349.609 1187896.28 973238.5051 674900.4629 606342.016 621307.9437 2445962.423 2076546.938 567590.5812 696873.9525 5255506.191 3064517.767 1691224.432 756629.3073 2179208.633 2228559.097 11472664.23 9948106.599 13624101.7 8818693.902 23379669.02 16208927.28 5890490.426 4133338.355 4515637.074 2304459.836 15751.30954 15403.28919 15243.37405 15163.06391 3221138.435 3735516.943 2944945.013 3484279.823
2-Hydroxyhippuric acid 3247841.789 1160004.89 7841704.429 5719987.774 1218046.76 964707.0902 3120439.952 2429731.469 4755910.769 3159657.081 9403804.879 7227104.425 2899077.184 2345098.914 4618849.719 2830166.257 3371726.296 1835163.386 4348203.167 4483379.182 21704217.55 17879218.35 9481755.811 7339146.909 18347347.27 5866733.218 10013514.01 7724656.652 5981612.759 4205110.653 12220.71889 15162.50544 13464.92844 13886.21731 5252210.762 5443247.616 5088509.997 5372982.917
Glycolic acid 4894127.972 4622011.441 8777957.346 7270787.811 5667137.728 5163732.888 9450574.002 8264523.588 6685015.256 5388450.877 16862490.85 15092740.51 15314763.3 13436962.29 16787175.21 11578425.07 15391295.07 10869005.64 20886161.65 21936563.04 16250543.24 14252863.79 13954741.12 11788516.67 15434398.16 10229536.97 16892544.86 14879133.14 7585856.052 6286833.459 539907.7646 518384.6927 490645.738 436677.6786 10403112.08 10117612.42 10929088.85 10147118.24
2-(Acetylamino)hexanoic acid 6105753.556 5527957.616 8202095.76 6605772.639 7553099.069 6653502.968 15193485.4 13228069.16 12981089.57 10450642.24 7177617.652 5847850.415 6605787.557 5510481.007 8259874.327 6927227.867 9126516.015 5667167.661 12706248.71 12905653.53 22298740.35 18766735.89 12443358.56 9630994.009 17415453.59 10236781.97 12816548.59 11382593.43 8482731.324 6909698.663 21466.04477 21633.90786 78845.01621 21285.72648 10166243.94 9462778.451 10981293.83 9659747.153
Pyruvic acid 13108069.38 12312217.69 12891862.01 11443399.71 15615557.77 12214332.96 9738003.448 8354774.767 11861158.59 12363152.66 10871665.83 8512777.121 8583252.984 8131873.426 7543305.559 5911753.639 9894800.661 7777077.508 7437604.751 6654654.73 6528434.499 6137193.904 7914175.686 6656430.05 5274969.356 3363970.787 7263846.955 6355812.912 11720814.07 12379153.21 24805.41251 746102.0449 32432.93069 1073301.157 18229694.19 13255901.48 16034910.55 17978650.6
1766058 2866113.967 1774875.756 3595318.733 3097733.883 5122820.534 4564088.913 7219683.054 6042118.764 4686094.913 3800675.347 2671650.515 2294588.527 4566111.499 3302235.376 6546230.137 4492241.317 5071292.772 2584682.305 3887416.201 3887390.648 15213020.79 12507043.98 9539999.402 7843194.609 21862145.05 11977497.99 12927331.19 9767446.409 9382252.545 7578708.112 74385.32922 80225.60988 84103.93783 16948.43614 6112704.626 6498399.987 6205008.071 6203081.198
2-Methylbenzoic acid 6283785.468 6519295.286 4445811.312 5765355.447 7388925.494 6682508.407 8013112.091 5064011.892 7330661.287 6689525.694 4571404.195 5486258.075 4827486.139 5611749.328 4840408.069 4757586.387 5113997.413 3950800.001 5229532.336 4376081.625 8390319.282 7599656.909 7023086.919 6861179.48 8251876.83 7103314.727 7340487.096 6312177.279 22009696.07 20616987.22 7235481.678 6955885.646 6491501.665 7574186.968 5566604.147 4982763.004 5144358.874 5529724.435
3-Sulfamoylalanine 3173815.848 3311827.932 6042179.053 5408070.744 21573487.56 19442942.98 9962888.079 8565040.787 7708041.644 7924076.222 1906365.591 1722976.67 2001127.988 1918924.183 2321440.527 1642496.536 1563375.875 977653.9289 2896268.421 3041095.301 5742111.233 5048869.423 4952406.48 4350485.544 14678167.63 7910519.104 10686909.17 9059174.614 11323519.9 9035705.254 20234.50905 20642.8878 14083.87362 13679.96791 5789769.085 5430022.314 5400613.252 5789573.959
N-[(2S)-2-Hydroxypropanoyl]glycine 8549372.455 10009071.51 11672343.67 10417536.55 16026402.21 15998724.17 19182730.39 17461200.94 17233515.18 14107983.44 8380196.031 7607975.046 10548571.26 8834426.679 11313685.38 10025820.64 15707847.45 12982417.19 16260825.66 14325517.69 19335084.78 18079046.44 11170959.16 9402695.549 19752189.16 15053822.65 16349517.92 14507170.17 21743359.77 16500859.3 18706.5115 28647.30617 21030.9514 43959.39747 18939908.07 14919749.78 22178245.51 16403972.76
10-oxocapric acid 7501405.45 6056255.774 5792078.816 5081435.99 8785482.044 8472476.201 12329338.57 11842317.04 6909793.522 5293422.336 6557119.262 5271250.612 6735456.086 6196349.819 7566954.744 8860814.339 5970390.881 3387787.138 7269747.797 5456556.174 13085255.95 10514051.52 8112090.088 7815206.102 21234404.17 11744616.55 14822737.17 13191993.47 7478924.332 7424207.563 2697819.505 2720715.397 2756606.904 3188015.701 11645586.75 10933720.04 11238409.71 11570004.22
Hexitol 6741426.528 5512019.989 13127010.46 10348085.82 4746330.16 3761106.81 8479317.935 7482648.37 12309023.09 10593723.69 5057220.779 4224226.289 5368735.838 4616350.663 5422764.606 4406345.213 6730968.186 4040446.968 5166154.763 5588543.124 23062146.99 21881845.61 10785494.46 9341640.688 17984887.55 11009707.1 9744088.866 9024171.934 9037812.975 7636335.685 23136.36184 21202.36747 24620.13704 26118.37315 7274493.09 6997635.962 7855976.123 7008599.896
4-Hydroxy-L-threonine 13060265.26 11080492.54 10818604.19 9461822.373 17242612.49 15033042.75 11394775.5 10022786.97 11568216.55 10836612.79 13798954.6 10842292.55 16479902.48 15370253.63 17516160.43 13783530.12 13833989.74 9391682.467 16235889.25 17070030.35 16953936.1 15508081.63 13702470.32 10952524.22 21034617.05 13597307.03 14668076.01 12971877.17 13687907.26 11347189.91 351834.1885 340845.865 164391.0286 101449.3943 14991151.08 15263652.43 16311314.6 14619753.08
Uracil 8874843.43 6925100.303 19637310.66 15987577.35 14075621.89 12613429.07 19510989.48 21274360.28 16665895.94 14485266.63 9783273.775 7911392.14 13626742.64 11854671.34 16562670.2 11918219.8 16162926.36 11986263.19 18019251.86 19978057.91 18866763.88 14985216.57 15004424.02 13332549.9 20724461.62 14043264.39 16796029.84 16729506.46 11821799.47 9917988.753 562663.081 671612.8941 707457.5439 830909.6067 12064280.72 12662824.78 12837166.36 11982387.26
thr-pro 575997.385 398422.4627 939926.1664 814125.1043 2218890.787 2024829.215 1969914.204 1591108.455 1406336.439 1179133.344 729960.5807 721106.6737 1416061.999 1045744.479 2741142.317 2082421.603 926771.4054 614452.7066 1001058.317 842883.5498 18940202.72 17010210.85 7628766.77 5783555.421 12420460.68 8609577.418 5019462.967 4553716.332 8865979.013 7501956.602 20517.44762 20537.25291 30016.81017 18875.43002 2791696.407 2841064.88 3017358.811 2719857.658
Adipic acid 10827201.44 4354037.329 12095560.71 9114408.89 7603230.775 4317870.065 8125186.047 8150047.553 8084481.072 2928788.932 8663753.153 7682571.633 10459136.43 5723450.791 6493395.886 5459163.532 9967879.216 4467192.11 6314374.263 7266426.214 27932520.1 6919191.123 9072975.349 7329432.26 3789774.464 7497801.744 11168469.59 11318002.36 2694031.59 2672389.061 288817.299 24972.53084 20139.21385 149231.6986 9872606.392 6732653.472 12758979.73 8091966.987
N-Acetylaspartic acid 5155989.641 5027402.639 658451.1824 775273.6098 2600863.441 3175194.174 402324.2575 773196.655 517889.8105 309453.9928 759726.0173 1079588.725 724639.6452 1101875.099 836626.609 861110.5469 722602.8178 538202.0333 973803.3364 933316.6333 3873351.895 3436350.064 1389136.274 1973217.491 6179025.224 3758619.494 1010960.827 1161127.512 5382035.915 5957302.332 2827139.757 1968630.192 1675388.453 1355478.417 15996963.37 8953755.525 7090582.69 13954438.49
DL-Arginine 11768943.04 9090461.31 9993243.316 6502730.728 14781448.39 9616184.784 10577151.47 9253485.743 10516732.63 9342771.934 12518308 10177812.06 10831342.15 8777717.787 12332533.67 9588349.043 11732959.44 6968141.419 17138515.23 14576561.46 14136131.4 13130592.27 12130450.06 9819413.333 14324238.3 9066971.284 12748755.28 11824606.88 12244920.79 11605761.65 51639.61175 49114.12918 69994.3729 59167.20333 19541279.82 16714370.61 18228419.44 19021761.78
4-Hydroxy-2-oxoglutaric acid 3988440.706 3804317.562 14857187.07 12637635.78 13478892.12 12983949.02 12759253.63 11579845.27 18434621.37 18269950.34 6145867.618 5179045.285 3644985.425 3170509.695 5388391.746 3500593.128 2588852.586 2277363.775 3695042.039 2613498.25 4090366.96 3862789.507 8270910.257 7860737.626 9629586.616 7270630.947 9240410.954 8284930.613 19119127.13 18092006.42 64444.96347 63091.83702 74919.55828 16703.81278 521724.4235 395578.4369 607154.1163 450525.1419
DL-Glutamic acid 3563078.042 2792460.812 6878428.542 5718406.719 4161973.908 3934301.453 7171579.41 7168270.907 6890860.894 6279459.678 5971414.032 5534251.724 9971063.882 8796377.823 12477617.88 7783059.979 12484891.63 7093779.463 11595943.38 11343156.99 17161835.3 14511814.5 8637727.57 8390552.581 12269364.83 6454702.23 10796827.94 10407800.96 7017824.508 6440357.656 122809.1157 107266.6241 100193.1617 115527.6777 18046444.73 18630032.43 18424431.19 18130686.92
6-Oxohexanoic acid 2436163.362 2430649.113 4874860.198 4100211.347 3506174.028 3571028.823 5622093.495 5191377.251 3314721.401 3315907.143 4700245.76 4965881.617 4818245.516 4444540.116 3904065.636 3470352.382 4958764.518 3808591.52 7871754.399 7817475.036 18409045.85 15484064.27 7507025.768 8570157.928 10979950.7 6535381.448 7149545.516 6866137.704 3653882.377 4052897.378 405354.4738 434550.3638 429857.8579 625507.2142 17662448.38 17871784.37 18461553 17497708.22
L-Homocysteic acid 1030112.815 57901.34957 210856.8283 2052421.018 3262350.688 1737187.682 136154.7108 1769445.757 278778.2492 1000690.623 269233.6835 1554446.399 12011100.4 6943863.42 250298.9106 5344820.958 10262254.65 4005131.407 12867389.62 11468485.03 15319138.52 6866182.463 11897311.54 2044057.996 530245.4621 380950.2334 12045402.7 7234660.899 15495069.69 18786671.59 35656.71623 36529.94608 33905.62431 52205.66407 7705374.302 4767800.208 6638065.075 7141407.316
1872050 16914705.69 12669382.46 2492643.107 2186179.292 12162119.08 10957406.34 11024626.97 10057956.73 5267938.307 4493825.867 900160.0262 818158.3046 3391998.766 2563325.721 3941937.199 3252312.415 2355437.895 1395584.12 1533637.559 1767664.254 14098169.31 12337611.33 15725103.12 12245928.91 5568679.142 3653643.515 3980443.828 3191306.013 3975389.896 3168158.451 69213.59937 92212.26873 63756.98321 72550.82852 4216143.31 4322731.177 4291818.793 4218143.075
Acrylic acid 5987445.942 4574841.275 9757584.962 6332667.734 1161804.882 4438267.412 1174702.946 1057376.991 1714378.89 4472634.502 3762579.513 4988934.825 1047809.913 855754.0395 75484.76971 4072737.332 7242160.232 534504.9519 1224159.092 3931118.093 14535462.81 7217969.256 1415133.964 5020586.207 17912700.68 12114278.24 8505839.311 7444161.136 1146791.999 1002562.488 82353.35258 97660.06777 98584.36543 16153.81817 4305913.302 1345166.329 1306308.166 4305913.302
acetyltaurine 3988454.099 3204220.416 6612968.439 5486690.107 12388538.22 5479805.956 6756651.655 6294730.921 7023929.138 5116155.407 13097241.45 12530052.86 13242822.53 11493549.51 14760898.01 9786435.112 11648167.99 7655764.23 12075401.17 11920054.45 9158484.568 7629630.287 10287037.67 8979667.376 10603986.34 5819516.609 8448740.349 8148729.032 8117869.627 7170786.953 30083.63312 20544.78943 31170.4096 22032.72149 17478995.84 16504764.51 16394404.07 17545151.7
2,2-Bis(hydroxymethyl)propionic acid 1944941.449 2134938.775 2072412.901 2733568.149 3812584.886 3325059.275 10022905.59 5583911.023 3979366.092 4569491.937 2684382.34 1345139.922 2872736.252 3081352.863 3570542.056 2034997.464 5168995.511 2710820.18 4305999.154 3937906.114 16715621 14908539.82 7984482.188 3663802.265 8535743.954 5463632.182 12872604.15 4758144.268 7383684.2 7999473.15 150202.5068 145488.4204 137469.4432 162928.6528 4800626.789 4544634.067 4634975.147 4784723.507
N-Tridecanoylglycine 3797325.792 3195317.953 414119.7191 285731.1737 2718881.734 2661261.876 2798210.356 2577826.649 1854817.093 1558213.756 430279.3313 214568.2919 789091.3167 864465.8016 827170.498 670897.9621 947453.5631 918375.0827 9891445.524 10744934.02 3123784.595 2846157.64 3076155.414 2789555.583 637424.1321 521859.6205 556775.0155 518685.9006 819996.3376 665802.5863 16450.85872 16369.6357 17326.13845 15988.17669 17483697.93 17569043.5 17303386.97 17572786.07
Methylsuccinic acid 5648850.126 5990652.582 5233719.151 4074448.172 7091413.34 4951380.622 4522314.969 6002887.097 5968076.393 4931331.1 6624801.441 6425114.18 5065036.192 5800056.649 7459720.397 5375339.921 6561282.665 4261922.989 6262981.736 7213507.253 19482414.39 16916100.35 7939418.446 5827128.034 12233647.34 7370016.648 7706565.861 6536385.908 7477669.658 6655783.729 5613185.246 4951851.196 4974820.147 5048224.322 6736005.153 6099415.009 7154236.795 6390979.737
Ethylmalonic acid 11681897.95 9136700.863 4882120.779 4269434.22 16170854.49 14821683.69 3940580.157 3840011.289 4750559.197 4508714.717 1575989.093 1129628.113 2901925.139 4244972.577 2932983.152 1811022.076 1840847.683 1020480.451 1425815.72 1609516.479 4200715.824 9203891.359 2182268.365 2380670.657 11948038.73 7917365.973 5553813.777 7827898.547 13431371.59 11473651.1 233589.4202 229212.2273 16527.12573 15114.7511 8131693.023 8243117.557 7969945.079 8215112.166
Aceturic acid 4186888.096 3739501.339 5161790.816 4114591.435 8823750.36 8361128.947 7988492.028 6776533.355 5602623.825 5794065.587 4720232.124 4162343.234 10404933.27 10484365.13 12757484.66 9585887.344 9664018.818 5628959.723 10758789.2 12485730.37 14194565.76 13106066.61 10336579.46 8289399.673 17322887.2 11243172.69 11745081.57 9737764.669 9517469.208 7941154.06 17836.72776 206130.8852 220286.3183 71045.79769 14822947.14 15064304.47 16108921.87 14452785.52
Aceglutamide 15721248.33 14176941.35 11804959.43 12915131.72 9451939.673 8839452.837 6756048.139 7097986.278 10288687.29 10564401.6 5837439.768 7116758.693 5933119.795 6389286.029 8456345.456 9569205.927 6226887.064 8030023.628 6041662.514 7042796.228 9372665.499 16949301.68 11965914.62 11948316.25 15588377.85 14906596.73 13128624.67 12909397.46 13144599.79 11841786.16 13839.31917 20625.97437 39850.42679 14061.21318 11994963.64 11659595.12 12479103.28 11720996.42
2-Aminoadipic acid 5904924.2 4297132.038 14790595.83 12037099.63 5811040.77 5170511.413 17223798.77 15847921.56 11980040.92 10536891.27 7944359.002 6470765.96 14296467.88 13946762.5 9005559.91 5931934.27 17369022.1 10360369.7 8917399.781 9581174.858 13552032.44 12393319.58 8612704.425 7900415.232 10798440.11 6450140.429 11704522.27 11046554.18 6096536.277 5656473.575 27323.21499 84296.92319 79094.46791 88592.31265 9405809.202 8953218.891 8865854.78 9473654.356
ß-Alanine 6863468.586 4937413.09 4192681.947 2906501.107 7674508.477 12464576.48 6820820.707 5485488.429 4524641.577 3750228.783 10907992.62 3954954.352 18679306.64 8512174.391 12905123.69 5869064.696 14797536.82 4193486.471 5812292.868 13338801.11 6743508.361 4544388.151 5671915.42 5380212.902 11995725.27 15413119.41 7751553.039 6296260.625 7732500.876 5898867.673 395215.6991 598007.4128 21900.53776 567249.5897 9577758.365 7707636.231 15650863.99 7471891.994
n-Butyl lactate 9962137.415 8288736.352 12933062.53 12184157.51 6437255.601 6328422.465 10281681.15 8363487.632 10611202.45 7160990.679 12758417.23 9015530.464 9569764.353 9182588.073 8680472.905 6945324.364 8290578.474 6827948.216 9460588.793 9753520.484 12351914.06 8580870.031 10487832.11 11099599.18 11254945.86 5142756.842 8614533.165 10387172.18 7854571.375 7110614.969 5251310.705 4912937.376 4615200.687 4290525.235 15128466.86 14227766.82 12975248.37 15427817.33
Tetrahydro-5-oxo-2- furancarboxyli 16457826.86 10928524.54 11532158.18 7521718.546 7674887.54 7371868.597 5187009.583 5275082.385 6947451.464 7345403.907 7919240.755 6891718.225 7667352.353 4639612.274 3442604.207 3518033.072 6322061.063 4436796.647 3866178.654 5113825.67 7203235.332 3874680.742 5634046.415 3913027.22 4250676.67 2473829.908 4461610.929 3627804.802 7424480.734 9003720.024 346548.4825 24911.3454 327155.482 292594.0133 7646153.279 10125217.38 7563182.374 8492380.025
Adenine 4605834.488 4443568.038 9353485.548 8352402.693 7217812.529 6672278.358 13171793.18 11524762.26 10707598.86 9619009.504 5846565.226 5865861.441 12459970.03 11928923.48 15340200.45 13068953.5 12012674.55 8472911.659 13927084.79 15501311.81 12004951.32 11677808.17 11068640.39 10738067.29 16141867.46 11027342.84 12586611.18 12400529.66 8334935.033 7741613.243 132573.9537 123407.2174 161897.6667 144946.7835 12082209.46 11669895.69 11378040.68 12182683.33
13,14-dihydro-15-keto-tetranor Prostaglandin D2 3581746.974 3624049.16 6691559.919 6758835.082 7742115.651 6267929.154 4988989.919 4124179.359 5548707.98 4651156.721 5043544.283 4716941.823 7597603.522 6139468.703 4233955.959 3402907.096 9989233.256 7702919.311 6576050.045 6277972.115 6008545.716 6078366.784 1997065.814 1755444.978 3740349.24 3168154.87 4959600.67 4339490.569 16154686.55 14564132.65 288126.807 391512.8284 306510.4345 406737.2501 6485176.716 6868700.067 6316683.347 6667093.789
his-asp 1941099.518 2543932.843 1734264.158 1622700.248 4402488.461 4656785.77 4794284.568 5535942.245 4164345.838 2808275.044 3481321.849 2455893.045 2167928.133 1479406.407 8391334.79 4517215.97 1643984.923 1140243.243 2751901.925 3265586.038 10550817.01 4435614.635 3657615.284 4374531.18 12016432.21 15766036.49 5403581.613 4661238.154 3474616.857 3883084.254 31515.21256 33280.17288 33395.49319 34841.83077 4673735.333 5339716.029 6549498.098 4202787.995
1726832 1912562.787 1407526.149 4483704.392 3673472.624 2984715.411 3318193.573 5508646.315 4026212.768 3008178.884 2489090.496 4001115.133 4907286.621 3607874.52 4018732.938 5220329.544 6329399.759 4718485.845 4362264.086 8811949.649 9785072.925 4108839.596 4440904.982 3402337.968 3881877.685 6080103.716 4243553.085 6323978.205 6130668.657 4837218.432 4158656.563 21109.58907 20221.30156 19562.12179 20100.71282 16320204.28 11726627.8 14997790.97 15122564.79
2-(acetylamino)-4-(methylthio)butanoic acid 4360666.067 3599601.586 6314299.991 7050509.797 5758898.627 4941057.151 13116294.05 11457714.92 16145878.36 13442279.37 3277910.196 2859364.75 4506588.042 4143511.64 5888824.583 4598351.185 6344964.028 4028060.717 8978352.059 9364169.381 13831199.96 13456810.69 7114137.835 5559303.609 6977332.556 4217875.851 8884722.155 8498986.164 4266994.725 4266151.887 44482.05202 53868.2635 56498.95868 56583.26122 7105784.984 7234955.286 6351656.333 7415879.617
N-methyl-2-oxoglutaramic acid 2469541.631 2035100.708 8911591.105 8191281.72 2265643.726 1960603.538 14420892.53 13306948.66 4630294.56 3315868.903 4981360.905 4281000.102 8577652.069 6520609.214 10355540.31 8252606.142 10011086.45 6826640.525 6507587.975 6598614.708 14537522.46 11955392.89 15481211.58 14444715.08 9852649.217 5843473.665 9741482.221 8168031.435 4015645.952 3432539.047 26349.14209 18660.83109 19255.30058 18104.92405 5661495.03 7146335.382 5412387.404 6237542.51
11-Eicosenoic acid 10072170.08 9217197.176 13167653.99 10704405.81 6579412.182 7223492.425 15808665.43 15149840.05 16420641.17 16781894.43 6482874.31 6299141.322 6961148.393 7174547.498 7620769.023 7804302.23 8374583.428 7406454.38 7322121.457 6336753.102 7384784.243 6730097.143 8075081.37 5716884.319 8568427.764 6649598.108 8797447.913 7118924.049 8107188.907 7967170.505 849527.7244 988204.3695 710611.8225 759465.447 8782073.26 9495636.479 8838148.561 8975851.347
Acamprosate 4689614.043 3211498.833 13716405.72 7801050.26 5398255.662 3387160.741 7937282.446 9196701.513 8786706.577 7688258.274 6271348.929 5607765.651 11301598.82 7429234.091 7737199.714 5911854.607 9090999.1 5819130.417 5975824.006 8230379.241 7264477.219 5579868.291 11413411.35 8927643.269 7491091.427 4690315.934 8388541.927 6260796.39 8081579.508 5244406.928 60042.45548 22146.05522 21714.06245 25855.13257 9858973.782 9845665.328 14638632.08 8571449.393
Oleandrose 3554708.743 2872093.545 7552502.382 5835024.747 4792293.273 4397325.921 5169563.695 4322823.521 9672824.429 8753433.718 5911219.295 4990041.401 6362140.601 5387092.204 9450508.048 6666241.739 6335642.486 4110869.643 8784861.623 8395430.138 15490916.45 14340195.2 9798836.332 8611922.73 13211060.89 8825706.073 10653487.9 9073371.184 5467931.369 5046131.637 64111.7639 60205.3356 65754.71155 54497.58933 7002997.766 6693329.207 6593588.494 7028989.581
Picolinamide 4896861.269 4282683.349 11190188.93 9669766.558 5928841.462 5631650.122 10547526.79 10153708.21 14353948.86 12583322.17 8809619.756 6866199.668 7353649.082 5631300.39 9736333.701 8463056.595 7401283.817 6821387.73 10794547.47 12192931.27 10979256.17 5547287.442 8630186.199 7618461.746 8189177.262 6635430.742 9834695.675 7879123.108 6155901.795 4888284.624 33255.42366 39680.81465 31026.88732 27182.94636 8510266.697 8946588.379 8942066.963 8539527.487
3-Oxooctanoic acid 9241585.491 8333144.056 5200486.3 4775376.804 7608172.485 5752246.089 4578864.428 6771663.25 3479061.007 4024736.833 6841130.655 6438347.489 8070181.221 3196774.136 9696238.234 1426140.444 3594226.354 2834138.709 4769845.235 3022558.535 5217273.223 5980973.599 9743342.198 10120912.55 16200629.18 11586704.44 11151281.08 12166482.85 9115042.285 7521472.745 3109508.786 1551902.957 1440090.386 1099326.002 10084040.13 9903537.048 10381514.28 9969483.017
Agrocybin 3403426.914 2825557.427 6567673.851 6016205.812 5982804.449 5983978.431 8112988.655 7364639.047 5650011.798 4794991.864 4422516.191 4559388.399 5214637.176 5324792.833 4784853.942 3993879.266 6102028.049 5168880.61 6068948.768 6381572.864 13775825.62 12292057.02 14701840.43 13832464.21 10739651.45 9015819.395 11276103.43 11067569.46 7266930.525 6864565.701 1169004.165 1037566.822 1072101.708 1563087.757 6318033.612 6236515.925 6361810.688 6276274.364
Orotic acid 8842875.335 6969026.948 10915094.11 13777200.18 8656109.726 7093772.975 12863379.11 11785638.33 15644982.69 12923181.78 8402635.039 6863826.718 8330657.009 6938621.042 7206546.365 5256345.883 11166453.43 8129868.363 5557829.903 5568407.712 8681048.846 7711707.66 7884540.098 7756363.962 7055905.13 5313423.915 8391846.327 7608817.762 3646359.059 3261495.783 26717.27993 27676.74453 30189.85918 32336.30018 8920378.169 9267594.614 8419573.609 9222320.32
Valylglutamine 3299878.183 2585370.786 3750497.848 3145732.6 5175414.225 4946914.332 6144135.256 5655941.072 4505072.687 4014571.719 4892182.217 3863542.422 6925894.389 6534573.994 11742504.15 8644793.487 3087823.981 1769045.184 9041040.001 8845548.487 6373373.981 5431647.544 6711356.538 6165477.605 13519935.38 8937832.903 8358221.04 6868468.659 8236245.042 7380600.3 16871.2855 17209.92712 18150.31783 18449.07364 7325889.566 7501118.996 6744684.548 7592883.327
NS1800000 1147561.414 835876.5192 2613913.902 2186096.17 945592.4911 789138.2907 1415697.893 1259282.911 12974506.31 11762033.98 2109231.645 1837749.754 4021201.927 3994530.351 6791725.674 6522868.431 5809238.635 4423298.103 6563826.326 7306601.509 4941780.815 4984276.314 2655025.68 2534570.047 5592814.7 4077135.777 10182099.16 10088980.23 1934576.49 1757957.079 24069.85193 23047.97514 33585.4462 21133.50823 7505655.35 6646922.833 7058784.068 7347431.766
N-[(2S)-2-Hydroxypropanoyl]methionine 1033287.036 414676.3675 1693828.352 1276960.625 575154.5919 586692.3612 1320574.038 1099196.846 2408131.229 2179802.478 1096996.283 829350.3342 1443318.476 890176.3128 968800.403 610638.4859 1549164.042 917586.1025 1490688.664 1499624.315 12233954.18 9826311.797 2551382.16 2214379.421 3903139.497 1554912.206 10739407.31 8398771.802 6800797.491 4760613.696 14479.12 15241.09008 23582.95346 17288.95372 2381817.334 2008091.934 2208923.589 2336834.981
Tris(hydroxymethyl)aminomethane 433779.7849 367009.7019 798296.4554 706988.4411 368623.6534 369317.9265 636219.3704 590035.7619 560947.1454 499088.6283 451225.0749 440303.0751 487141.1575 465968.5531 566223.6238 468842.1967 572810.1355 414130.0071 455146.9296 441152.5347 531053.8405 528729.697 532328.6885 498128.0643 455538.0666 347457.1759 13120539.19 11481947.53 376302.3019 344696.5411 45804.94263 29680.00762 30145.82177 29717.51606 643787.869 843902.5077 751478.0221 674242.2407
Myrmicacin 3672799.064 2670425.018 4770155.771 5222365.178 4686235.189 4187597.088 4856851.667 4117249.773 3786423.62 3612794.645 2811768.392 2190906.349 2770210.712 2341708.34 3378853.438 2418496.637 4058025.672 1928070.269 3141524.738 3149155.686 4222867.222 3522206.067 4279999.29 3430308.122 6177574.326 1486965.446 12812282.84 2936780.833 7749186.837 3956972.089 1114425.731 1242119.186 1448863.145 1803684.34 5908492.209 4671770.428 4819574.038 6111414.136
7-Oxoheptanoic acid 8991867.87 7297783.912 6391665.653 5761396.938 5591805.422 5601988.921 7035980.597 6084183.507 4977921.434 4826985.756 3831105.341 4135642.96 4754361.994 4871681.245 5602689.969 4657994.761 3072775.324 2750872.084 3186736.27 3484711.148 13057650.84 11872178.01 7785828.95 7579217.389 11536705.43 6951587.713 8396266.779 8471887.328 6421013.27 6171879.401 746900.8351 695344.2352 574290.7325 745285.5002 7313775.58 8553482.155 7609878.863 7637391.826
Tauropine 2107899.348 1735651.319 3274763.037 4112072.599 2089486.942 1683894.705 6014807.879 2564845.844 4065015.77 4813420.96 3749438.409 4914610.936 3190539.821 2433327.48 3996222.024 2910642.036 3931164.217 4561458.395 4002211.896 4179866.33 12056389.99 6566982.127 3706287.141 2797780.311 8572038.13 4962441.345 4246964.304 5162857.755 2199489.545 3082152.211 18467.26767 19171.21812 20237.75268 20945.53736 7512722.943 4715051.158 4778599.333 7668402.284
Urocanic acid 8197454.59 6665682.246 3857432.65 3698661.313 4678975.526 4572732.965 3341662.883 2985909.079 5592387.649 4683410.315 12671478.18 11226037.54 11426666.86 10449206.38 5980059.241 4553503.422 4332975.394 3124928.907 5037770.783 4970155.809 9610157.375 9651713.825 7858449.666 7299862.54 5599195.361 3842960.083 5040861.612 4545229.775 7553606.948 6553832.586 90720.26374 81438.24214 66295.11688 67887.25429 7955211.648 7874932.215 7933985.3 7936017.333
acetylserine 172817.3324 170310.1122 117573.2969 102401.9187 209079.3526 161404.8223 110928.3105 100526.2352 287195.9344 117403.0277 153080.2979 102248.7739 281457.0207 229807.2978 117055.2761 94022.97862 111760.1529 84684.56303 110201.2285 107143.3239 702398.5712 566198.1241 133155.3769 264190.4226 220745.5567 220539.6581 12532574.73 10541890.43 100784.5017 147828.8313 134125.1846 64426.10404 64271.00071 62445.67354 1017651.335 982025.8884 1026079.819 1002867.204
Zalcitabine 3527199.278 2759606.951 3707818.698 3215757.918 3599011.503 2966986.244 5679720.121 5397708.427 6619479.352 5290142.901 7030227.216 6173222.92 7064376.196 6327454.314 4735150.132 3691153.321 9019360.821 6195521.193 5397881.466 5586961.864 11696509.97 11416389.7 8902893.671 7566756.338 7146716.168 4758046.868 6785437.573 6954052.115 5161480.053 4361611.961 33340.0121 14210.32396 15317.24353 38791.7003 4788695.667 4885443.149 4553818.581 4906884.975
MFCD12546417 602931.2434 325951.4837 2981632.367 3156516.889 6348474.124 6460202.382 1977890.957 1959111.486 1358329.282 1531454.773 702384.3944 649654.6261 1131222.781 1432708.3 784003.0773 533659.3045 716627.3404 551905.1262 777410.9893 854697.7146 5118271.865 5152131.986 1797509.457 2666300.982 6045862.934 6658290.97 12281224.7 12262449.1 3241027.354 2814178.357 178320.2116 171942.7995 186947.2339 182390.7805 2348018.705 2084082.012 2162167.602 2333319.918
Tiglylglycine 2128788.14 1390776.797 2012508.371 1492401.758 2625361.118 2668931.007 2406484.632 1866698.437 1437364.09 1676102.598 2106155.404 2025255.175 3164111.121 2538409.602 6605277.18 4236625.56 2330977.038 1366142.468 2133935.377 2036694.235 8445100.79 7039429.319 8970285.724 6630578.128 12464954.32 7282854.774 7101292.885 5512631.836 4152190.981 3824961.267 116045.3182 104318.7289 22357.28116 20824.97299 2811580.605 2297105.59 2367696.476 2741738.688
ß-D-Glucopyranuronic acid 9450338.661 7479477.993 4155282.036 3657144.196 7905987.131 6975510.732 3085860.651 2730620.049 5283875.419 4805194.389 2124562.411 1847153.098 1237902.132 1047973.179 1735863.084 1418555.498 1974084.937 1329924.829 2929645.71 2599138.783 11190294.44 9792703.098 2662645.444 2129197.857 5542135.318 3638939.05 3899818.97 2399072.147 8383356.878 8736195.773 56020.88234 95132.8583 120926.61 165702.7621 8403750.382 5269915.593 7294921.412 7773531.363
2-methoxyacetaminophen sulfate 963028 734917.6983 1405331.672 1440324.114 3462578.207 3059067.108 3957761.046 3457439.25 2031455.388 1781293.533 1415753.785 1049266.42 2507054.248 2300453.871 6616288.277 4688802.953 1920918.574 1139917.988 3601050.467 3636870.322 5571767.466 5628392.088 5231967.407 4503013.096 11320937.08 7114801.823 5155018.391 4569450.946 4206828.356 4249051.018 16358.38456 28865.85341 24754.57922 18403.80336 3661058.902 3390907.101 3567146.994 3610078.649
MFCD00133175 6215398.818 5966319.853 6049214.172 6244943.345 6355012.723 5818338.559 6907971.331 6193996.932 7746870.078 7603413.354 7275477.769 6918013.319 8575525.153 8863145.7 4973815.446 5296712.735 7129328.598 6831569.301 7708749.948 7076929.981 9003425.194 8048645.261 9768357.45 8914886.58 10377459.47 8711478.638 8903960.796 9960477.609 11255319.51 10318288.86 1699330.161 2186368.557 1619740.219 1845039.806 7485079.81 8356029.341 8769203.315 7219941.598
Meglutol 1229405.319 975902.7587 68873.05772 76544.6331 6695939.072 6208641.617 416376.1004 463704.3739 143696.1698 132574.5993 123887.8007 168237.2874 583914.7043 574498.9393 1919768.192 1679629.293 541387.6916 355821.1276 388944.4678 309922.4772 2787780.79 2667709.182 1491227.159 1474693.983 11310804.74 6550984.507 1968939.975 1861516.031 5923014.369 5004478.109 112480.7584 90338.14723 71898.64903 100744.1951 7393781.907 5615358.4 7692452.912 6647883.275
Dichloroacetic acid 10777007.61 9024358.799 6450436.474 5513908.742 9388042.777 8600625.754 6921048.956 6541668.603 7487840.888 6125028.586 6805934.644 5552877.992 7977287.988 6759593.678 7086403.444 5501945.859 8324717.036 5310814.992 9582559.915 9506078.019 8455000.988 7351899.275 8705699.466 8102854.689 10111085.06 6448691.222 9023651.102 7277451.693 9224215.016 8898455.287 15478.07181 33280.86864 15766.83831 15800.13582 1168191.46 1158194.598 1330788.226 1109586.38
Ornithine 10702851.62 7521014.352 7926856.276 6541536.804 8306532.037 9275749.875 5043898.353 4833894.374 7247739.08 6298580.661 5690380.291 4885038.95 6057578.412 5113573.709 5935358.448 4494655.761 6093754.766 3970044.651 4339730.951 3756409.82 9707079.971 9204006.082 6048900.494 6771556.334 9436330.639 5235310.281 6724517.525 5334448.963 10737651.08 9463453.644 26534.41628 35360.36261 20849.48231 36176.6419 8817407.06 9695305.797 9177869.405 8993847.125
1-Methyl-3,6-(1H,2H)-pyridazinedione 1467589.539 1644130.599 3220132.445 2969174.49 2877929.927 1986665.715 5730136.054 4904195.667 2382842.274 2271274.12 4659529.936 4751155.712 9538646.151 9387153.882 9915909.077 8139528.891 10804060.22 8656268.299 4980409.54 5306708.033 3360298.197 2590308.298 4204286.506 3919656.9 2548336.395 2045734.044 3783360.414 3724164.233 3717441.348 2743188.989 181737.5088 176852.7577 174045.7546 187052.1094 4440826.428 4168844.024 4364911.663 4381196.026
3,3-Dimethylglutaric acid 2163780.385 487606.6364 1587861.23 1390501.327 3185017.926 3134107.849 1295722.234 948506.1926 1050079.723 1627644.079 418317.4869 624949.954 732723.6851 915968.881 2043971.35 1695861.454 1571637.079 1351434.803 874615.729 454745.3833 3001711.564 2326105.539 1780540.747 1920970.513 10588923.88 9361571.223 3202611.444 4561133.211 6706024.579 6005619.552 132686.6071 15055.95679 126053.7753 15338.16314 4556465.693 3708236.674 3274040.98 4695990.812
Myristoleic acid 4252564.961 3963054.039 4945945.211 5246341.003 6407928.151 6058713.863 6703834.777 6364398.634 5358723.517 5041272.795 5269861.742 5183011.063 5545393.377 5812761.868 6845804.781 5900638.531 6201559.893 4642271.316 5797975.594 5617861.993 3521963.608 3478000.925 5819891.814 6202128.91 8353444.205 7034327.759 7275025.247 7297625.353 10557362.94 9620633.982 3539000.218 3653181.988 3281510.145 3323836.27 5675163.557 6136392.393 5704048.405 5805900.891
9-Oxononanoic acid 4365646.6 3329886.384 7852684.275 6727730.495 3005612.85 2849507.094 8991642.613 5512188.589 4289083.825 3772878.277 6696015.97 2954274.398 6803432.758 7014424.298 3363028.648 2362415.292 4656273.99 2817659.781 3503141.653 3431525.872 12071405.97 10361267.86 9795607.224 8270391.062 6992184.753 4625457.219 5606329.448 5910495.989 6382816.684 4274241.194 712039.4836 1001649.799 478206.3058 285427.7402 4538125.29 6787761.056 5983450.173 5158985.449
dacisteine 2033070.864 1523575.702 6155641.232 5732325.796 1850080.872 1869089.666 9478777.427 7905153.991 4009748.003 2978970.907 3953686.584 3412270.254 6158551.253 5594280.416 6095104.474 5465806.971 6919855.521 4969691.562 4698827.201 5055980.36 7391194.4 6752458.864 10343811.65 8825570.183 6289930.864 3834529.477 6370056.676 5564453.791 2972691.356 2632740.568 21198.99392 21320.63316 22382.42236 21122.73039 6281004.376 6253059.312 6179971.937 6306869.796
Linoleic acid 4744030.11 5082829.181 6023116.792 4523043.018 6577035.621 5852227.265 5182959.742 4110129.195 2847225.829 2426185.306 7829942.018 7008466.796 4847363.331 4413091.602 4442922.269 4174859.336 5692785.528 3623648.87 3555224.859 3751072.713 2198074.276 1858031.046 10107812.98 6925597.608 6222248.746 3916641.663 5606347.353 5363807.695 4947485.255 4975426.003 65979.22544 86490.75128 68860.17602 64381.49214 4266786.663 3785839.53 4079978.571 4179798.139
Pivagabine 8972942.947 7113997.911 5186354.04 4025351.736 9682308.903 8575044.827 10602685.16 9668097.168 8991297.328 6933937.795 4584309.869 4255501.161 3904297.32 3074647.716 7309354.323 6017352.848 5074632.733 3370139.252 4139601.232 4003309.647 9551861.8 8400269.631 8149820.917 6600216.837 5938327.68 3470064.568 2969916.702 2309649.098 9178976.271 7591550.482 193196.3649 200731.3274 224080.0603 203310.9774 5212169.756 5075731.331 5173254.829 5181895.901
MC0555300 342386.5575 261621.3364 816808.3797 723568.9497 313776.4096 274774.2094 508857.1291 602583.5979 691862.5052 479306.7053 416940.4176 433836.7971 233863.0717 224574.3879 215262.8402 177317.1832 312235.9008 231664.8721 866448.9206 1124938.4 10666697.3 9551820.535 2152739.436 1509549.072 3057374.216 1944839.798 4471509.516 4044570.614 6729630.826 5859922.196 25636.38687 43715.01669 42855.09082 41141.88352 1257637.741 1292510.805 1134970.096 1307653.82
3-Keto-scyllo-inosamine 3084707.279 2038919.851 5363806.119 3997766.548 4222564.39 3486175.34 8197714.669 6223820.617 6253609.967 5294227.539 3828026.668 2582156.823 7855406.792 6079325.267 6243880.605 4185909.939 11278080.16 5119872.827 6938037.692 7779370.983 6532380.143 6041831.691 3545358.982 2582755.098 7637363.942 3651816.394 6973573.197 6092288.923 5038562.283 4209287.235 12258.85593 17496.68198 15939.77293 18531.00387 7798553.626 4802025.229 6399765.044 7643854.233
O-Acetyl-L-serine 5819666.149 483720.4809 1320613.678 820922.0852 3290669.883 953362.4843 1212071.453 792323.9427 862064.4329 625190.9613 461339.4017 385127.1507 890994.0671 575713.0359 1124722.448 519654.9919 2807752.412 698648.3475 1906429.03 1433499.482 3083409.762 486405.8455 1579754.715 552242.2136 5675679.876 305208.7752 1459422.873 898263.5877 6743464.296 447125.0553 25536.10821 55565.15751 34094.89135 47970.20784 8588479.764 9450428.682 6686057.301 9449122.486
2360791 6284485.616 2134766.178 4368663.41 3482867.812 4681701.402 5968074.429 2557195.175 2241113.607 332757.9211 286300.3887 5510625.572 4503898.739 2773880.712 2709991.57 3136538.43 2314008.307 3515142.289 2395748.128 4284653.525 4091052.965 8944647.134 8240889.254 9060336.508 7271111.26 9914235.52 6838903.165 6715261.397 5635945.154 5961828.28 5509114.967 71564.68782 249071.8759 75680.07493 280685.3269 4450154.49 4023616.03 4219087.405 4395340.966
N-Acetyldemethylphosphinothricin tripeptide 2576132.433 1817511.355 3456528.338 1917749.298 3917161.355 2820754.175 3131948.118 2625340.084 2029704.853 1583665.492 2910848.035 2045417.868 2478480.14 2829630.5 3269429.275 1552991.123 1711997.879 732154.3318 2821620.029 2668861.463 4672981.023 5631665.109 2650710.671 2569715.643 8817435.425 2343629.186 3428556.39 2691364.607 5570608.092 4262725.105 20530.13362 17884.35658 16505.60251 14941.6566 7712669.996 6706263.68 9417745.403 6907440.094
N-acetyl-LL-2,6-diaminopimelic acid 1617317.312 2371800.476 729007.1518 1174525.748 2807458.917 1781353.899 764530.4881 1384114.4 1484650.125 2049044.434 741415.3604 1174562.246 1373764.103 2255442.888 3308903.969 4507027.354 462099.4097 1828204.164 2036464.661 1924441.15 7879472.2 6639886.021 2484053.332 2912682.147 6837308.444 10081996.83 2600286.843 2875401.56 6488855.707 4178743.149 13975.99079 12581.54178 13748.79505 9988.894469 3339554.57 3156198.027 3596838.95 3207135.225
ser-pro 670757.184 515027.0697 597813.8159 570650.573 1685632.635 1526676.011 2442964.563 1969205.933 1828508.148 1653570.665 1206698.398 922890.1442 1426063.434 1186536.736 1807713.091 1288396.827 1494935.926 816465.4553 1848604.89 1780574.67 5454730.871 4631829.806 3433282.21 3211090.121 9518503.612 5980318.461 3344895.148 3228068.813 2260395.383 2113623.165 16753.5674 12535.75682 13293.57172 23630.9569 2526097.788 2693391.79 2070247.2 2754212.667
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 1098023.644 1054729.7 4204315.63 3736458.896 2228327.35 2063269.586 4009492.893 3529082.991 3874648.273 3796323.489 7090128.271 6081332.558 8226183.191 6810055.668 7841998.636 6355620.841 7549476.938 5975292.448 5955097.821 6860922.009 2319422.708 2095878.185 8479087.831 7104543.421 6781806.188 5505971.883 8413770.84 8064636.922 5093836.699 4869849.687 13885.62727 16294.8049 22504.17157 21073.30883 2876707.138 2586480.37 2728731.411 2859052.841
Valeric acid 4609803.651 3025891.198 8844365.653 7644105.173 2758582.3 2354148.941 8335020.314 6005132.857 6874367.942 6113016.803 7835282.109 6539840.366 8538527.476 7242286.946 5414489.887 3695793.835 7389417.962 4844020.764 9340207.147 9736255.248 3806470.805 3368080.45 4206953.483 3677570.637 3600732.313 2307016.267 4638060.467 3856414.457 2044110.833 1787376.163 243229.0733 223569.1408 258340.4546 266854.6733 4769132.046 4824915.399 4673011.488 4823258.426
Oleic acid 6489530.659 6059412.075 7461676.347 6244180.467 7813616.492 6500429.929 4783278.329 4350894.509 2546971.086 2843113.431 8286100.732 8011354.2 5195442.742 4969675.433 7481050.692 6521086.072 7312559.829 6149003.436 3914343.902 4305371.116 2804230.044 2368069.97 9125464.313 6514121.703 5379809.705 3457797.433 7324615.144 5331115.772 6424418.112 5052578.038 286481.9757 296175.3173 293061.0594 265417.9751 4710421.773 4106681.639 4804908.41 4480500.443
2-Hydroxy-1,4-naphthoquinone 2644646.167 2043440.278 3396582.386 5493207.319 7781807.424 7126725.41 5014118.658 4778126.165 3828017.143 6642578.175 4071563.549 3667787.236 6902910.819 5683098.798 9173366.668 6531850.233 7887809.614 4862100.21 8811707.677 7634869.004 6704003.479 6426783.359 6196082.89 4934649.515 6577748.218 4244947.022 6499705.757 5708937.32 6174370.947 5483480.4 16144.64019 16322.03521 22498.13498 371171.8287 4938676.788 4683457.455 5055637.441 4815157.151
3-Isopropenylpentanedioic acid 652638.5531 612331.2596 9205425.693 2668556.857 716914.4844 564544.9432 5129122.866 3009727.165 2452811.138 2173894.785 2171271.875 1729723.315 1976111.588 1768764.446 3237315.339 2533870.497 4425845.062 1431718.798 4287874.194 4518889.019 4686363.11 4207908.076 2422311.365 2024365.195 3262856.12 2001439.874 2561590.281 2268014.307 1011352.446 665130.0146 135866.1878 15886.25903 131064.8522 146451.5818 3061029.686 2677576.454 2880467.937 3021424.631
N-Nonanoylglycine 8310611.525 5919358.407 3181419.92 2219965.269 5211525.789 4730963.561 8587623.688 6175296.21 4384955.002 3076301.336 1660414.986 1332092.822 3586868.146 3003919.419 3462688.932 2461647.558 4467376.474 2542228.351 1955455.174 2235946.391 4936980.891 5865350.681 7171607.986 5474078.325 2422739.741 1643236.013 2286072.214 2097668.124 2808202.696 2348408.263 58484.11154 88288.78846 50856.94905 73473.86071 4030960.29 3925381.662 4056612.708 3989090.913
2-Naphthalenesulfonic acid 1553528.787 899864.1244 3828824.577 2624172.148 5265472.878 4783789.748 4927993.305 3993104.715 8195136.378 6062798.854 8183483.822 7407394.345 4220775.033 3502207.899 8842605.024 4958078.329 8171290.732 4536536.02 7458912.151 7557837.236 4207767.189 3114981.215 1253367.463 1147775.208 3655113.617 2762826.546 1279917.561 1175953.079 8871918.681 4792345.668 51798.77018 33258.52494 36275.01961 61094.50528 7060832.06 7723883.768 6450712.058 7505118.096
Eritadenine 8693861.599 7095930.923 5626102.527 5855006.964 8607303.326 7583968.501 4826601.946 4674703.845 5670264.271 4495543.941 4973798.881 5356819.012 5773292.648 5345053.9 5083851.239 4983803.347 6431818.62 3669499.875 4197167.348 4587156.538 5010338.097 4990550.508 5111396.968 4489589.792 4871356.209 2363101.094 4471451.187 4250116.235 7979742.011 6904599.918 20542.81435 21112.93384 21060.80345 21133.20656 8604580.32 8187417.005 8206221.713 8604733.309
Hydroxycaproic acid 2518179.582 2009012.198 3787774.515 3527145.272 6347074.972 5985127.128 5920330.024 5084445.732 4288832.056 4220587.253 3887754.439 3016151.664 3773394.021 3442221.605 6003544.544 4565137.121 3945580.994 2836398.918 4841452.104 4616739.4 5064673.968 4514453.17 6167221.668 5367629.418 8698691.612 5569921.799 7962581.121 7025769.677 4216474.512 4139678.891 221235.6425 371389.5026 327551.4845 296591.0736 5555508.47 5364519.806 5071110.51 5649417.393
Salicylic acid 2586132.24 2475597.831 2710409.216 2389951.327 3551964.079 3449473.075 2793321.317 2566810.649 3257496.127 2534591.198 1545351.447 1370267.47 1551124.705 1374989.445 1167828.675 919082.16 1443453.184 1048135.477 1715812.82 1624338.55 8374368.43 8081504.748 6528035.015 5486325.709 5446840.032 3169929.078 8706217.979 7724924.693 5472975.521 4824515.647 131694.9303 120464.9078 76092.9262 116932.0008 3332561.224 3118961.754 3277348.755 3274139.205
4-Chlorophenol 6109547.873 5789729.581 5647028.237 5845383.735 6599845.906 5894558.369 6176585.684 6058286.227 6469688.701 6014626.79 4930320.486 5366643.929 5016931.795 4918651.414 6547557.985 5538747.611 4453770.105 4922137.21 5161658.886 5141894.051 5349431.411 4728606.835 7070894.911 7022536.074 8752759.305 6428829.021 6395453.83 5996017.843 5263691.75 4529650.857 3144789.202 3331193.739 2673073.77 2657909.644 2242409.361 2293922.294 2263897.557 2254593.049
Traumatic Acid 2644638.521 2830082.276 2669763.729 2228130.95 1353867.199 2065979.772 2079329.427 2228673.982 2089863.082 1876589.383 2367813.689 2434305.521 2561219.062 2383386.632 1895285.85 1902038.071 2195142.332 2417607.951 1624372.316 2243986.684 4553434.975 5028642.434 3239659.331 3510892.63 4093899.51 3615657.819 2396189.226 2391958.539 1945063.543 1953068.454 1668664.9 1407092.456 1292061.544 1452425.218 7208671.589 7424029.848 7206551.088 7291190.181
635994 212518.4896 130965.3228 450163.3163 436725.2701 257999.2277 252794.9882 1560219.023 1597998.54 645506.6198 502745.6592 683647.3648 642631.1208 315619.2262 269411.6783 258489.359 165018.3611 8087810.205 5984345.207 1648347.025 1549865.396 3720377.047 3140568.838 4145283.641 3988846.555 3307337.228 2185496.02 1020772.012 900752.7789 774022.2155 719058.0259 24110.61242 21936.60528 21624.68126 26295.55059 2249157.353 2173398.141 2071133.522 2271025.037
Valnoctamide 1676904.231 1316964.252 2897596.341 2750721.519 2263264.655 2147691.668 1506118.88 1461010.812 119171.6606 104657.5028 4027103.799 3383137.475 1644178.302 1405288.956 2493836.36 1994405.471 2532631.56 1895250.744 2672951.319 2646196.475 7233285.041 6783046.087 7278638.969 6445902.763 8249406.456 5800573.545 4484462.117 3923172.454 3440228.743 2923698.276 55209.86911 58952.5397 63733.67389 67432.31553 3386440.844 3250194.52 3315535.732 3373607.172
Xylenesulfonate 3887522.426 3940361.305 5681256.914 4502011.556 3282396.468 2805913.58 3429853.146 2932982.03 8582741.175 6901853.193 1861520.525 1180184.093 5909398.678 4598691.324 1114028.524 738876.9998 2671752.915 1604742.504 2563166.469 2792200.63 6234110.486 4886108.25 5026701.002 3916563.25 2728250.787 1920805.445 4242118.846 3623128.544 5386523.713 4136890.565 16693.0612 16929.10647 18702.18821 18508.60739 4020403.117 2534303.494 4565194.691 3347115.124
CAPSO 6368273.595 5035442.046 7075479.298 6281176.029 1130307.326 1041666.452 1625101.3 1618684.083 2015116.891 1627502.159 1271165.253 975776.3356 1526813.267 1440723.724 974687.7697 841334.7892 3306392.415 2337983.443 684491.3962 615378.9842 7961160.347 7160045.301 2404733.25 2286818.689 5572912.167 3201155.357 4120486.403 3913304.649 2995457.862 2613068.765 45661.12208 30276.91532 55123.17815 14957.42578 3150794.736 3353563.163 3255191.906 3176684.298
Azelaic acid 3084530.596 2657977.777 1596866.46 1407584.418 6199199.397 5187130.857 1071009.124 1127693.276 2221070.793 1989685.353 892163.2763 913378.1397 931835.9138 949053.4233 627969.1852 373461.5471 1002612.049 366952.0307 1561990.265 1499822.586 2866053.005 2726043.452 1349237.296 1282532.842 3572927.942 2250949.761 1701041.405 1561177.897 8264487.258 6500168.995 341713.1604 331965.1973 373385.6855 414680.6628 4787606.915 4565013.001 4735225.715 4727724.496
8-iso-15-keto Prostaglandin E2 208730.9388 177644.7999 444205.73 396098.0121 225082.8122 227212.8374 394398.0518 368576.4015 353117.1217 316627.6894 222347.7418 218278.6334 256647.7857 233836.0322 302691.9099 252284.5344 339566.3198 247298.821 282469.7813 402783.0198 5903694.011 5369429.504 5683971.392 4842958.931 7716856.404 5510424.302 2957573.398 2846865.736 1435943.761 979913.2094 12847.16594 14532.7196 16571.95477 19228.58815 1128923.512 1153282.485 1255051.302 1079304.422
2-[(2S,4aR,8aS)-2-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl]acrylic acid 6372652.766 5517382.616 5251870.629 5564530.241 7238936.009 5529996.507 5784056.867 5642697.462 6169051.523 5553861.063 6823636.133 6157146.766 6103951.976 5633812.328 6288831.209 4936389.602 5532683.113 4423958.47 5652369.907 5674843.824 5157544.958 4505914.815 5909526.42 5811306.318 6799608.187 4707251.297 5436492.068 4913771.086 6409749.444 6877661.532 3524364.897 2735936.33 3137683.319 3455673.814 7334541.231 7195588.842 7270019.478 7317141.541
(2,4-Dihydroxyphenyl)(oxo)acetic acid 3278696.602 2479720.487 1041403.4 933557.1582 7788180.817 7337979.316 1297011.983 1306520.609 2014079.577 1635759.398 532329.6065 474724.9263 253291.0795 249599.0959 610171.6562 412312.8368 427099.6941 330959.4863 517051.8058 575591.5752 1311739.752 1108793.502 1059976.978 963999.524 1867154.743 993021.204 1610030.212 1462461.736 4496732.945 4050083.589 34422.31153 16074.03237 20415.41683 15787.24042 1948014.919 1991091.89 1897414.235 1978867.259
Cyclamic acid 1421965.318 700492.2913 2349859.134 1984893.075 1691860.391 1954951.467 2751022.479 2735141.497 2765499.527 2314279.105 4822252.566 4149777.646 5602295.781 5509111.522 7695034.413 5908292.328 6003074.94 3739168.319 7879644.977 7912271.132 2212444.702 1913128.903 3109996.395 2572224.298 2396866.438 1680602.126 2576431.017 2741578.744 2744973.889 2220152.761 21181.13264 21292.65634 18889.35358 40411.93018 5510262.685 5641490.88 5455518.363 5571306.453
3,12-Dihydroxy-13-methoxypodocarpa-8,11,13-trien-7-one 23638.42538 22135.9599 32803.95424 30617.04751 902723.5545 911001.0729 279053.9824 227108.3881 35780.53275 34591.91385 74419.96018 46506.35081 259530.6587 212967.7529 324500.3368 193640.8423 164640.2672 66146.32991 251507.2718 265885.5415 1667470.795 1318126.743 2067827.389 1808300.072 7650968.751 5282589.014 1544774.161 1247710.414 872838.8773 753895.4131 13106.6775 13942.82702 14569.29325 16137.13352 798340.6696 775799.3229 744365.7408 811824.0606
(5Z,8Z)-5,8-Tetradecadienoic acid 2191136.4 2224211.452 3671188.091 4047087.965 3676111.388 3442142.845 6216377.222 5488205.838 1963838.129 2110201.855 4099380.659 3765446.574 4374660.742 3784169.591 5030307.512 4405029.662 3913859.382 4720673.401 3917470.961 4173230.177 1930536.016 1824661.579 5507216.422 5264761.857 6798132.865 6203216.197 5588766.079 5489011.345 7633249.287 6983357.891 186727.0767 186724.4602 203301.0446 210523.4601 3835385.479 3888606.895 4351339.493 3653348.109
7Z,10Z-Hexadecadienoic acid 1239149.013 1562370.424 2871535.029 2357090.697 2551528.857 2391503.82 5184222.442 4823943.092 2661471.742 2530348.924 2027407.405 2063400.279 3499843.339 3050729.975 4081701.326 3470730.216 2323941.846 2087084.45 2423901.281 2864229.007 4238071.965 3680335.414 6361699.648 5906465.762 7532580.637 6771808.861 4881569.419 5062871.237 3553100.849 3916000.249 211849.9134 199305.2153 203259.4743 201950.887 2802586.738 3075558.198 2884768.187 2862915.647
4-Indolecarbaldehyde 478148.8072 367794.8842 789862.8267 526552.6805 518913.6532 435169.5613 568154.9278 456980.1672 594379.4948 470581.4543 690517.1091 542396.8899 665853.2348 580890.0113 719131.5321 405016.7172 628824.7183 370097.7248 512173.3933 556858.9154 3033982.012 2459656.65 7878827.513 7758295.355 560097.8036 336318.2738 614620.82 437374.0767 423334.2263 333057.6169 83993.95457 185555.1099 77700.32472 41351.49404 803510.9286 1125238.222 988022.5807 865248.1254
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 572090.8983 452889.7654 591325.6693 442252.9663 1318890.473 2127047.109 1668232.253 1567493.081 1649818.753 1473846.328 2282615.37 2198545.191 1624861.672 1595823.253 1694148.269 1349802.617 771361.3738 547291.1991 2537157.035 2547820.268 2500302.198 2271444.989 5648482.1 5118870.58 5752955.338 3759901.08 7351613.261 7001808.382 3709580.164 3357884.692 23319.47954 63039.66044 96612.62114 73792.77312 2402698.334 2452678.08 2452460.193 2402162.636
3-Methylsalicylic acid 1891353.97 1389845.369 7287655.93 6714879.12 1385568.987 1071090.385 1569351.221 1348058.46 2211033.899 1582130.028 2388511.907 1859967.447 1913423.5 1559237.424 1222037.763 790525.1805 1244005.078 782391.8963 4687467.356 4798991.88 4767693.825 4020530.447 4811743.304 4205642.635 4521992.38 2909416.763 2927441.859 2561292.179 3044186.851 2530929.727 421331.8607 398426.4603 395194.3446 343760.557 2391154.312 2520020.382 2538877.466 2390425.652
Methyl (2E,6Z)-2,6-dodecadienoate 1603092.217 1265717.618 1479844.655 1373256.904 1132418.024 1368282.451 1303445.365 1342273.05 1292085.386 1232352.554 1648131.318 1471820.995 1383047.947 1223020.734 1534590.233 1210738.506 1408300.059 1053941.847 1358649.863 1332264.467 1548485.469 1422435.711 1584065.268 1319304.845 1681581.369 1106415.464 1233466.7 1272681.297 1389159.553 1351955.545 1367367.034 1373267.044 1285018.562 1248675.161 7097676.705 7008405.643 7287833.706 7002862.459
Butyl butyryllactate 471134.946 511309.056 521486.3326 568073.7318 626346.5268 524472.8956 629332.4744 474895.8618 597740.8437 611572.8851 705343.6836 581653.2106 440288.3355 516073.0744 514106.305 356317.6669 473698.4214 345331.9502 336856.9612 416233.0707 502410.8223 678495.4322 738123.8887 747579.9961 1019841.625 498524.2396 857606.0198 463380.7661 545277.7222 608905.632 334040.7529 276423.0951 209575.3347 199231.7127 7218443.521 5802642.262 6635534.436 6933361.097
3-Methylcrotonylglycine 103544.8954 102057.5799 264338.0197 147718.2965 320229.6531 142927.7835 243910.9351 310939.8777 2266854.823 1810300.808 148246.3083 104061.0747 727212.2974 598098.2283 1595760.271 1282633.615 767143.9699 457366.4368 1226778.412 1276797.451 235942.1342 597899.0815 578866.9342 406966.5938 546255.5586 452504.5777 6851673.25 6012266.079 482611.8482 427868.8557 104035.8397 90862.74063 82086.21394 88464.06145 1395002.241 2094630.877 1390617.684 1639547.79
(±)11(12)-EET 2675795.209 2383662.772 6419451.755 5769532.824 4125657.74 4121984.632 3241136.706 3882695.784 7437848.352 7060422.944 1849397.325 1457301.958 2524783.116 2818684.822 4486148.509 3894997.917 2715196.521 2605612.126 4196583.586 4031560.15 6098187.224 5257632.108 3877167.809 3499380.376 3070974.399 3191864.834 4812062.666 5214124.194 4183628.837 4271522.743 165709.578 171474.7094 193129.0723 208014.9373 3965263.664 4169164.947 3867899.604 4065274.647
DL-Mevalonic acid 7030701.641 5610397.2 6189068.859 5057258.508 3898937.754 3899407.822 5582168.131 5551779.432 4301913.954 3693774.759 1873443.573 1578575.778 3136820.634 2821347.425 2605709.23 1996734.169 4018748.293 2418977.109 2832929.861 2910425.616 7144949.731 6011501.977 2899698.336 2517288.72 4258830.198 2941357.532 4925361.552 3950230.485 3936843.253 3232963.693 63364.28683 45598.29289 18071.08903 44172.48188 3941902.953 3749793.214 4082805.324 3832250.004
Aminohippuric acid 2537733.443 1969329.274 4140034.91 3272545.822 1012476.277 919973.2598 2098050.301 1831488.746 2269406.326 1855502.252 2008690.069 1760835.64 1500029.936 1418534.259 3115443.916 2193388.235 1968649.393 1192629.173 3621036.992 2877339.258 6271026.353 6441402.103 4067621.345 3177350.416 4126657.589 2427962.376 2861969.258 2575503.335 1956159.158 1732756.307 25443.61011 24991.24897 25769.23549 26289.30429 2256931.344 2152545.517 2185741.351 2247290.527
Suberic acid 893837.9662 654725.5238 27333.94456 132417.9161 1878899.687 1709329.21 161440.7623 187741.6301 93156.26288 47927.37816 139523.8716 113978.2033 276169.3236 282725.7732 660035.9592 388406.9663 27589.61076 23725.32075 49914.80924 63947.37154 1579308.845 1346915.918 297267.6628 282334.8092 6548589.729 3978521.107 1250566.865 1100571.309 1919082.073 1606274.068 149181.9325 114835.1134 185197.5244 124124.8158 1669681.25 1582329.324 1608276.82 1658447.561
2-Acetamido-2-deoxy-D-gluconolactone 269229.5579 215539.6061 1191182.575 1108368.353 388606.6017 348322.0977 1550921.512 1319645.097 669047.3672 554121.9597 1123463.918 1126890.839 1521649.728 1450572.677 1880800.2 1295727.971 1936328.711 1097017.896 1849377.9 1700828.149 1570086.828 1160162.811 2500334.142 1790816.766 3700894.41 1889777.291 1877817.795 1624334.044 1499934.3 1259171.195 24914.33668 17419.61427 21368.10199 18601.23967 6195877.422 5894699.763 5784319.825 6221623.503
Isobutyric acid 4636703.053 3488059.131 2025419.158 1704489.148 6032389.31 4883591.558 1466403.204 1173281.97 2060644.869 1612908.539 747241.6255 516530.3968 1265071.883 1169725.741 2407968.918 1144884.05 979977.6269 892462.6222 997180.6434 1012877.387 1297671.998 1259766.915 952024.0237 668413.521 4258285.954 2753254.567 1415585.431 1539666.855 5170952.927 4207802.256 191504.6274 187149.8544 15858.3018 162829.1171 3490448.22 2977348.251 3575895.187 3282307.716
Guanine 2321913.833 1948539.554 3475300.294 2985792.922 3209500.64 2644114.765 1961400.854 1724737.133 310504.3537 316015.1606 2090163.071 1631695.825 4183539.959 3148392.584 3374629.618 2468436.909 2756698.108 1645661.224 2255898.072 1726446.868 6166195.278 5465618.562 3756559.749 3787919.36 3900716.72 3042624.389 4797294.206 4392694.259 4249985.543 3856028.037 52421.3742 50730.23009 18552.86928 18353.58144 2323675.372 2225336.202 2251202.615 2317498.751
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 3637139.696 3277635.48 3374650.197 3791314.041 3586922.084 2834185.903 2864082.133 2749298.096 3853546.629 4027673.445 3097414.573 2563462.471 2382125.408 1973247.786 3881288.524 3552693.194 2397156.86 2090189.522 5658777.767 5000708.774 3966519.975 3836586.225 2582163.486 2458616.909 4857621.163 4386116.052 2521764.058 2647071.361 3913915.147 3882467.748 14006.56749 15412.69102 17616.76701 20009.17716 5366015.673 5558647.977 5619170.505 5307376.954
Itaconic acid 275563.0149 259201.416 110886.3019 65259.37305 839817.7845 785546.1553 56983.23939 280239.0531 185864.0124 168258.5049 1285473.255 830501.5959 647243.1617 536447.6418 954397.6338 643911.8189 39950.00152 75499.9974 1148668.683 903651.1999 179663.748 166412.9569 511788.6678 469585.549 1155564.444 631312.3289 135393.9753 115162.0149 1843811.902 1610325.932 307147.4737 221176.0128 197315.0128 171376.8646 5002076.008 5240324.457 5561546.175 4973218.158
Acetylarginine 2084944.237 1631649.13 1674235.82 1526159.897 1641827.692 1464101.428 1559369.305 1350325.081 1796745.406 1453262.072 2108151.214 1777998.245 1649025.479 1394938.326 1901224.164 1373434.883 1682886.867 1143136.404 2185778.699 2198475.193 5694402.62 4833039.032 2890632.169 2683930.227 5241542.764 3387984.123 2620030.69 2336861.666 3138133.389 2381530.284 16837.8657 17347.01312 17795.05068 18098.13166 2844180.135 2866321.246 2807651.641 2864368.763
L-(+)-Aspartic acid 966695.8034 815221.0244 2607544.842 1978831.867 1888929.581 1777579.2 3320242.576 2760761.562 3026201.577 2441100.775 1338106.218 1142122.805 1833871.93 1555393.486 2575132.894 1692340.268 1793190.091 1009790.492 1854220.903 1989458.019 3428322.789 2933461.183 3045971.739 2587207.069 5917268.141 3321393.226 4652645.069 4385780.259 5538886.244 5081089.481 37783.57327 21055.43442 18210.79346 32209.24389 2549360.843 2650436.681 2521844.048 2592602.522
Leu-Leu 1980999.876 1567262.2 2000877.809 1580837.347 1050661.516 1016662.709 2858134.8 2628888.761 6060554.207 5432103.156 3965161.892 3276683.912 3664478.832 3153005.763 5242393.213 3829393.094 4746851.043 3111764.329 3845541.313 3773360.613 3780327.817 3365914.593 2511321.691 2306842.762 3137288.898 1931149.845 2800078.206 2383012.99 1907830.934 1553160.268 19737.63182 20079.83228 21007.39461 21927.24146 2637790.107 2515338.494 2669240.597 2587410.987
Glutaurine 2724915.386 2223385.98 602501.755 442816.2397 3353345.42 3173835.049 1045528.559 811810.7606 1190474.677 925481.5566 842477.7964 651006.7219 892700.2072 856167.8258 1366090.725 972041.8281 732814.4887 743167.3321 1893098.138 1448585.904 2196237.485 2295082.064 955434.6304 1023807.094 3897838.977 2436976.843 1524090.95 1284654.038 4115804.321 3566816 26196.3872 20255.52472 19576.38685 24119.28158 5279994.75 5066809.254 4935349.455 5305067.869
Deferiprone 4767211.697 3650401.394 2966409.674 2417901.262 3723654.862 3363309.018 3157998.463 2617635.727 3671521.707 2860728.48 4142736.642 3247973.101 3952255.114 3466329.191 4442210.485 3262266.253 5466781.461 3592129.4 3687407.304 4031198.233 5684512.072 4634143.441 4512921.066 3858542.167 4794344.825 3022874.891 3680128.488 3130010.071 3019284.801 2609525.884 24719.78361 19422.94561 27012.65934 19212.94261 3441911.927 3592101.037 3470376.543 3482499.931
Glycyl-L-leucine 614971.5615 655013.1092 1112551.3 1173095.291 502009.0181 561663.9646 1269529.349 1477471.232 2548380.787 2863027.566 992272.0921 989623.8961 723918.7887 722663.5681 1190049.53 1249771.392 950376.6888 1111040.294 1104760.646 1079869.098 4726541.779 4627330.125 898639.2733 898838.0966 831611.5335 858658.3291 1589871.214 1641716.137 897485.5831 1051555.94 9982.474865 11648.7047 13087.44362 15657.22898 758438.2725 709736.0337 705179.4354 770813.3372
N-Ethylglycine 3889094.349 2996796.716 1734965.486 1486093.81 3645004.999 3400625.398 1761437.17 1721222.568 1798976.883 1871667.593 1646102.28 1484220.912 1850777.294 1824001.118 2184277.051 1420848.984 1546595.968 1047423.979 1924832.068 1696723.551 2564109.508 2476456.473 1838657.067 1655349.751 3668350.071 2368312.689 1863255.74 1721227.258 3778082.855 3373713.389 18801.34422 18544.06232 18015.84093 18438.25778 5394228.239 5430676.165 5225836.963 5461704.694
N-[(3E)-3-Heptenoyl]glycine 753610.5363 548810.1776 3907887.901 3310347.905 793905.4273 677195.4947 2204409.455 1805383.77 1894221.087 1570881.252 5438238.951 4009892.076 712396.6066 974863.051 3643519.337 3178686.644 2045217.67 1525835.842 1505501.789 1914764.869 1400951.638 1365549.757 1673663.612 1719256.736 1558727.956 1041678.358 1649775.54 1533620.18 1691763.371 1223793.983 13944.63341 33745.58519 24248.20951 27771.47089 2328487.127 2065420.906 2464094.306 2195633.722
Nonanal 390411.6461 404636.8482 148889.7152 119087.8796 1261884.371 1343947.998 3669792.547 3332322.504 305242.8051 253472.776 623400.3273 549293.5346 1477683.935 1376805.012 3965264.256 2981765.08 267105.1381 187663.4734 437388.1123 450451.6696 1681008.367 1527998.668 786460.7161 687589.0614 5211889.091 3255293.007 3661818.898 3298528.888 701072.3304 668883.2518 23003.99026 28564.52774 24548.84312 39660.18311 1279386.362 1181076.2 1206781.57 1274014.009
lys-tyr 1648467.566 1261365.097 1396059.79 1118742.396 638023.0217 452604.4391 1069633.013 1100831.376 419270.2999 373475.3252 1393794.396 1154438.177 887661.9927 885137.882 454590.7891 337217.6922 1836869.341 1312550.238 1374282.692 1416510.028 3294032.46 2334775.711 1016634.404 898069.2576 1394603.422 795034.3545 1482040.904 827290.3204 1011253.191 1030691.943 34305.65242 33741.04643 36597.96472 33973.76127 5087380.279 4784323.411 4768302.25 5101800.911
phe-ile 1606325.006 1097561.09 2412746.837 1649594.494 548513.3346 512487.6574 2224928.688 1825676.146 2268249.564 2039377.349 3697938.503 3400193.354 4032012.361 3818816.142 2949244.105 2519692.087 5644190.992 3555784.262 3125163.298 3376537.53 1374754.377 1458552.773 2609678.318 2272639.305 1144045.775 719942.2207 2426434.473 1832328.703 1176686.551 992660.8746 11462.73224 13079.57899 14907.20302 16618.06784 2683086.857 2321792.721 2430561.716 2690356.657
3D-3,5/4-trihydroxycyclohexane-1,2-dione 462809.9605 543593.7569 747134.9287 628356.9694 777025.1005 824888.1387 1380757.812 1254989.136 663430.9353 740797.1957 706322.4657 1448104.312 1012288.237 1444743.968 1048489.767 1055261.052 874781.3232 1171069.359 1206112.306 1540926.236 3758314.374 3777882.833 1818395.646 2097310.418 3619366.204 2446217.44 1301562.61 1389962.661 744792.0755 825257.5243 87664.51004 77081.72214 71013.78155 122420.7804 4305090.683 5057109.727 4900520.365 4431978.019
3-Methylazelaic acid 214159.8524 17089.58891 377194.374 241121.1971 486831.2384 537373.0975 363485.9253 265820.8072 358033.8731 261357.1262 145344.5753 152211.6416 261618.3391 243291.1235 463039.9646 99621.763 456211.2524 64364.46303 373810.7928 331165.1385 1227276.623 1024665.753 2487965.785 2035187.326 5097436.698 210293.8843 2416748.157 2085360.953 1055488.493 922929.397 36809.43234 9583.652533 37559.66107 33348.73382 717011.8899 693106.1197 702932.55 714020.6615
N-(2-Hydroxyethyl)glutamine 1794094.606 1392235.218 1438591.591 1233493.956 1732526.132 1599189.024 2203961.252 1944484.437 2835567.114 2273838.928 2969203.19 2474088.756 2610980.071 2381315.408 3680174.116 2581081.093 3060064.65 1948607.074 3012805.39 2840652.365 4903076.193 4281507.63 2244478.223 1821464.844 3389143.746 2013410.703 2584450.399 2238387.007 2060218.57 1767515.283 19081.13168 25213.2768 18625.75315 24572.28463 3365583.258 3452139.543 3284478.822 3421855.285
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 1190171.161 1246028.797 3028933.652 3162975.323 1260294.748 1037930.744 4492246.704 4318158.927 2731666.971 2512609.556 1465064.069 1428824.018 3224561.082 2951977.144 2707729.323 2121645.886 3219752.536 2667606.333 2605726.504 2516385.801 4448252.688 4494091.973 2357509.265 1851688.243 4845371.786 3437025.085 2860301.612 2836924.316 1890234.995 1586269.514 10953.09729 14097.61233 16608.76179 13939.10514 2474192.029 2334972.533 2502405.177 2421064.915
AJ4900000 1124147.027 994080.2057 106424.5815 197175.8898 778856.2026 1070686.467 139359.8349 169653.4927 171768.9186 156205.9923 108197.1086 39282.98261 157361.9705 202312.2149 189213.4609 173529.057 39654.24742 239425.0058 193122.7689 267056.2528 842335.463 717328.9694 177317.6281 285615.5198 1554664.027 932256.7441 302049.4441 271913.3695 2141587.256 2076259.564 416394.7368 355346.1737 363255.635 306273.9498 3764269.584 4178336.24 3893162.049 3896080.666
MFCD00025555 982131.6221 1043503.602 1131262.867 1107754.977 838161.3332 655814.1563 1631574.885 1508156.09 5371643.543 5169273.371 1950243.221 2021228.802 1202954.751 1161185.227 1928011.055 1932172.291 1940042.953 2052836.458 1410573.793 1341309.847 1747021.701 1777413.517 950662.7449 883604.2962 769132.3764 839796.0696 1090957.597 1154918.352 998527.6235 923310.3325 15636.89753 10313.97933 11655.17829 14053.45948 930074.5286 980763.6281 940999.4442 937998.9611
MFCD00057569 314519.8148 301296.0086 828896.469 685987.9005 526913.985 551967.1407 987025.3562 990766.9124 334018.0259 443101.9346 731940.7714 854680.0077 798113.1659 779709.0971 656552.544 607304.9311 827445.0612 713153.3219 1282449.413 1412069.838 4993793.732 3275798.647 1741711.35 1778873.993 2060839.482 1530990.192 1457968.621 1168267.424 460425.0459 433769.971 90919.11111 783033.5552 66838.77377 58575.11599 2600380.646 2433511.483 2503154.494 2557830.78
Capryloylglycine 346486.82 280163.41 1232904.553 1051985.218 702408.9488 423607.7665 4229631.273 3620664.26 478400.1144 376724.1143 1808655.364 1719592.702 435928.629 407310.568 2448639.864 1457476.007 898633.8874 624237.5555 734744.3703 772865.94 1317481.828 1229817.143 809054.1355 610543.0246 1036342.621 949561.4874 738499.5284 802428.2922 674042.3523 556238.1939 52686.70051 54126.6461 56415.83009 57320.10145 1071164.883 1193771.426 1192651.843 1066275.977
(±)-1-Octen-3-ol 1031006.86 978436.1714 1562961.809 1436005.925 986934.4405 986712.4136 1132007.722 1227770.161 2329115.398 2007410.043 1133076.319 1062595.659 1686673.768 1518238.425 1566593.868 1236729.134 1239623.137 786960.0184 1447615.337 1387312.707 3830389.637 3429140.051 1405100.17 1488210.689 2345072.207 1462696.792 1615636.914 1563626.642 1087435.229 1091311.848 100752.1964 45001.15766 68761.61984 49364.95276 1606343.404 1371700.437 1698682.23 1497760.073
Leucylalanine 834536.2289 534517.5786 1470192.046 1037933.259 971069.0156 773669.3187 1223691.647 963995.4443 552186.5982 419512.8544 1173997.011 921538.912 402832.4629 348009.2649 1082908.938 603662.0121 526193.0203 240881.494 996185.9609 883491.3132 3834807.45 2994998.702 1559512.997 1228136.357 3589652.535 1550117.757 1025502.001 840687.6674 1860650.383 1306110.139 15907.22964 15186.88552 15058.49181 15017.9878 1239341.143 1259871.466 1241298.28 1245468.32
5-amino-6-(5-phospho-D-ribitylamino)uracil 807747.6092 547726.8858 577082.2304 458017.8012 2192131.657 1881550.801 327923.1014 258145.884 512823.9785 433448.7244 1345023.56 926366.3553 503647.2727 450508.6246 2344104.942 779748.57 701526.032 247739.4052 1379399.332 1499255.571 1043210.915 807058.7408 788582.006 627282.1366 422074.7348 216422.9049 2279382.918 1915273.106 1435077.462 628819.6632 28503.10999 14455.03019 10151.71906 7754.901928 1516324.465 2587192.583 1925608.697 1996529.063
Tetradecanedioic acid 673504.8254 544747.3617 892118.9628 673418.8132 1103174.073 929011.0828 1291895.289 1228221.167 1330339.556 1136473.101 673440.8494 551944.9308 922360.6358 805590.0445 1436215.347 1054336.918 740197.5808 439343.9033 1374992.726 1234906.599 1346298.864 1279063.389 1136260.425 898815.0242 1496178.202 889947.7616 1719942.486 1399808.713 2218002.96 2065843.652 48538.42727 52001.2672 56165.82653 58266.08619 1872514.54 1694581.149 1786853.062 1850712.606
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Trifluoroacetic acid 10.71 113.99176 1.616
Taurine 31.03 125.0137 6.195 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
Hexose 72.73 180.0631 7.579
Xanthine 9.52 152.03253 2.373 LRFVTYWOQMYALW-UHFFFAOYSA-N 781 1151 HMDB00292 C00385 1188
Isophthalic acid 30.77 166.02581 4.704 QQVIHTHCMHWDBS-UHFFFAOYSA-N 3201 8182 8496
DL-Lactic Acid 80 90.0304 5.234 JVTAAEKCZFNVCJ-UHFFFAOYSA-N 2603 592 HMDB03328 C01432 612
4-Acetamidobenzoic acid 20 179.05759 2.879 QCXJEYYXVJIFCE-UHFFFAOYSA-N 1744 18177 19266
Arachidonic acid 38.71 304.2406 1.377 YZXBAPSDXZZRGB-DOFZRALJSA-N 2742 392692 HMDB01043 C00219 444899
3-acetamidopropanal 17.14 115.06218 5.726
4-Oxoproline 16.67 129.04149 5.027 HFXAFXVXPMUQCQ-UHFFFAOYSA-N 1268 366185 C01877 413589
D-PANTOTHENIC ACID 52.63 219.11052 5.092 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
D-(-)-Glutamine 69.7 146.0682 8.026 ZDXPYRJPNDTMRX-GSVOUGTGSA-N 393 128633 HMDB03423 C00819 145815
5-Aminovaleric acid 10 117.07785 5.5 JJMDCOVWQOJGCB-UHFFFAOYSA-N 251 135 HMDB03355 C00431 138
3-(METHYLNITROSAMINO)PROPIONITRILE 10 113.05782 2.613
Timonacic 10 133.01876 4.172
N-Methyl-<scp>D</scp>-aspartic acid 40 147.05222 9.996 HOKKHZGPKSLGJE-GSVOUGTGSA-N 521 4223 HMDB02393 C12269 22880
DL-ß-Leucine 40 131.09361 4.17
D-(-)-Erythrose 35.71 120.04114 4.6
N-Methylglutamate 38.71 161.06799 5.023
L-Phenylalanine 62.5 165.07827 3.731 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
L-Tyrosine 33.33 181.07324 5.42 OUYCCCASQSFEME-QMMMGPOBSA-N 2255 5833 HMDB00158 C00082 6057
Linoleic Acid 30 280.24051 1.392
L-Histidine 40 155.06861 8.128 HNDVDQJCIGZPNO-YFKPBYRVSA-N 473 6038 HMDB00177 C00135 6274
Benzoic acid 33.33 122.03569 4.705 WPYMKLBDIGXBTP-UHFFFAOYSA-N 332 238 HMDB01870 C00180 243
Imidazole-4-acetaldehyde 50 110.04716 4.166
Imidazolelactic acid 36.36 156.05265 4.159 JTYMXXCJQKGGFG-UHFFFAOYSA-N 443 404046 HMDB02320 459122
Methylmalonic acid 42.86 118.02552 10.074 ZIYVHBGGAOATLY-UHFFFAOYSA-N 1339 473 HMDB00202 C02170 487
Oleic Acid 12.5 282.25628 1.387
Ethyl sulfate 22.22 125.99763 3.317
DL-Alanine 16.67 89.04643 7.236 QNAYBMKLOCPYGJ-UHFFFAOYSA-N 826 582 C01401 602
240I539PWQ 22.22 215.05559 9.33
Phenylacetylglycine 23.81 193.07336 2.752 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
THREONIC ACID, L- 76.92 136.03622 7.886
L-(-)-methionine 30.77 149.05015 4.78 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137
4-Dodecylbenzenesulfonic acid 16.67 326.19188 1.308 KWXICGTUELOLSQ-UHFFFAOYSA-N 1484 8172 HMDB59915 8485
4-Undecylbenzenesulfonic acid 14.29 312.17632 1.317
Butobarbital 13.33 212.11584 1.379
DL-Tryptophan 40 204.08948 4.228 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148
1,5-anhydroglucitol 52.94 164.06826 3.327 MPCAJMNYNOGXPB-SLPGGIOYSA-N 176 190730 HMDB02712 C07326 64960
4-phenolsulfonic acid 26.67 173.99794 1.394 FEPBITJSIHRMRT-UHFFFAOYSA-N 550 4601 C12849 4765
Dodecyl sulfate 37.5 266.15537 1.308 MOTZDAYCYVMXPC-UHFFFAOYSA-N 1348 8448 C08031 8778
4-Hydroxy-2-oxoheptanedioic acid 50 190.04717 4.637
pro-cys 13.33 218.07229 2.76
DL-Lysine 33.33 146.10463 12.749 KDXKERNSBIXSRK-UHFFFAOYSA-N 482 843 C16440 866
Hydrochlorothiazide 24 296.96477 1.419 JZUFKLXOESDKRF-UHFFFAOYSA-N 736 3513 3639
N-Undecanoylglycine 17.65 243.1835 1.902
L-Iditol 82.61 182.07669 5.053 FBPFZTCFMRRESA-UNTFVMJOSA-N 2573 4573729 HMDB11632 C01507 5460044
QV1MVO1R 16.67 209.06881 4.176
stilben-4-ol 12.5 196.08812 1.978
L-(+)-Tartaric acid 57.14 150.0156 14.105 FEWJPZIEWOKRBE-JCYAYHJZSA-N 1245 392277 HMDB00956 444305
Methyl bisulfate 25 111.98193 1.961
Phenanthrene 14.29 178.07755 1.98
1762789 25 145.07299 3.727 DCICDMMXFIELDF-UHFFFAOYSA-N 1381 9030891 HMDB00730 10855600
N,N-Dihydroxy-L-valine 29.41 149.06798 2.435
Phenindione 11.11 222.06784 2.356
Adrenic acid 33.33 332.27204 1.357 TWSWSIQAPQLDBP-DOFZRALJSA-N 6824 4593749 HMDB02226 C16527 5497181
(2R)-2,3-Dihydroxypropanoic acid 80 106.02547 6.637 RBNPOMFGQQGHHO-UWTATZPHSA-N 394 388334 HMDB00139 C00258 439194
S-Allyl-L-cysteine 16.67 161.05026 2.634
N-Acetylalanine 48.48 131.05723 7.133 KTHDTJVBEPMMGL-VKHMYHEASA-N 1375 79449 HMDB00766 88064
sulfoacetaldehyde 46.15 123.98199 2.433
3-Methylhistidine 28.57 169.08439 8.547 JDHILDINMRGULE-UHFFFAOYSA-N 213 491986 565965
Levulinic acid 30.77 116.04624 3.569 JOOXCMJARBKPKM-UHFFFAOYSA-N 6566 11091 HMDB00720 11579
2-Amino-6-(1,2,3-trihydroxypropyl)-7,8-dihydro-4(1H)-pteridinone 20 255.09562 7.851
L-(-)-Asparagine 48.72 132.05251 8.098 DCXYFEDJOCDNAF-REOHCLBHSA-N 326 231 HMDB00168 C00152 6267
Sulfosalicylic Acid 16.13 217.98818 6.14 YCPXWRQRBFJBPZ-UHFFFAOYSA-N 265 7046 HMDB11725 7322
Guanidinoethyl Sulfonate 31.25 167.0357 5.825 JKLRIMRKZBSSED-UHFFFAOYSA-N 5878 61635 HMDB03584 C01959 68340
afegostat 20 147.08857 7.693
D-Alanyl-D-alanine 14.29 160.08393 8.073 DEFJQIDDEAULHB-QWWZWVQMSA-N 375 4573916 HMDB03459 C00993 5460362
Phenyl D-glucopyranosiduronic acid 64.52 270.0743 4.291
N-Acetylnorvaline 34.48 159.0887 2.965 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106
Bicine 11.76 163.08393 2.233 FSVCELGFZIQNCK-UHFFFAOYSA-N 1320 8431 HMDB11727 8761
Nonanoic acid 25 158.12985 1.27 FBUKVWPVBMHYJY-UHFFFAOYSA-N 2893 7866 HMDB00847 C01601 8158
Oxalosuccinic acid 26.92 190.01077 2.357
Succinic acid 40 118.0255 2.356 KDYFGRWQOYBRFD-UHFFFAOYSA-N 1395 1078 HMDB00254 C00042 1110
2-keto-3-deoxygluconate 12.9 178.04704 1.724
HEPES 27.27 238.09867 7.222
Myristyl sulfate 27.27 294.18673 1.288 URLJMZWTXZTZRR-UHFFFAOYSA-N 3131 5058 HMDB14607 5248
Indoxyl sulfate 13.33 213.00918 1.631 BXFFHSIDQOFMLE-UHFFFAOYSA-N 1303 9840 HMDB00682 10258
4-(Hydroxymethyl)benzenesulfonic acid 57.14 188.01374 1.378
Sucrose 68.75 342.11659 7.203 CZMRCDWAGMRECN-UGDNZRGBSA-N 1469 5768 HMDB00258 C00089 5988
4-ethylphenylsulfonic acid 20 202.02966 1.351
Creatine 17.86 131.06846 7.353 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
3,4-Dimethylbenzoic acid 14.29 150.06721 2.012 OPVAJFQBSDUNQA-UHFFFAOYSA-N 2597 11576 HMDB02237 12073
Dihomo-?-Linolenic Acid 38.1 306.25629 1.374
3-Hydroxybutyric acid 60 104.04616 3.558 WHBMMWSBFZVSSR-UHFFFAOYSA-N 199 428 HMDB00357 441
cystine 15.38 240.0239 11.595
glycerol 1,2-cyclic phosphate 16.67 154.00227 5.888
Carbocysteine 11.11 179.02457 3.234 GBFLZEXEOZUWRN-UHFFFAOYSA-N 7555 1050 HMDB29415 1080
Pregabalin 25 159.12517 5.95 AYXYPKUFHZROOJ-ZETCQYMHSA-N 2362 4589156 HMDB14375 5486971
D-Saccharolactone 15.79 192.02651 3.614
N-(2-Cyanoethyl)-L-glutamine 10 199.09708 4.087
Ne-Acetyllysine 50 188.11555 9.142 DTERQYGMUDWYAZ-ZETCQYMHSA-N 501 83801 HMDB00206 C02727 92832
L-(-)-Threonine 50 119.05716 7.86 AYFVYJQAPQTCCC-GBXIJSLDSA-N 1826 6051 HMDB00167 C00188 6288
Ac-Ala-OH 30.77 131.05731 5.008 KTHDTJVBEPMMGL-VKHMYHEASA-N 1375 79449 HMDB00766 88064
pyroglutamine 9.52 128.05756 7.693
6-Hydroxycaproic acid 100 132.07773 2.382 IWHLYPDWHHPVAA-UHFFFAOYSA-N 1203 13835 HMDB12843 C06103 14490
4,5-dioxovaleric acid 20.69 130.02562 4.156
triacetic acid 38.46 144.04133 5.3
3328 10 127.00815 2.427
a-Cyano-4-hydroxycinnamic acid 17.39 189.04208 2.011
Meso-erythritol 45.83 122.05713 3.066 UNXHWFMMPAWVPI-UHFFFAOYSA-N 1492 13835932 8998
Monomethyl phthalate 24 180.04159 2.409 FNJSWIPFHMKRAT-UHFFFAOYSA-N 2820 19207 HMDB02130 20392
3-Hydroxy-3-methylglutaric acid 50 162.05192 7.526 NPOAOTPXWNWTSH-UHFFFAOYSA-N 229 1600 HMDB00355 C03761 1662
a-Cyano-3-hydroxycinnamic acid 20 189.04202 2.573
2,3,4,5-Tetrahydroxypentanal 23.08 150.05223 2.764
4-Nitrophenol 16.67 139.02599 1.381 BTJIUGUIPKRLHP-UHFFFAOYSA-N 243 955 HMDB01232 C00870 980
N-(1H-Pyrrol-2-ylcarbonyl)glycine 32.26 168.05268 4.168
?-Linolenic Acid 33.33 278.22463 1.394
NP-018661 44.44 160.10913 2.113
PHENYLBUTYRIC ACID 20 164.08295 2.112 OBKXEAXTFZPCHS-UHFFFAOYSA-N 3074 4611 HMDB00543 4775
Mesaconic acid 27.27 130.0256 3.621 HNEGQIOMVPPMNR-NSCUHMNNSA-N 1535 10289044 HMDB00749 C01732 638129
Prostaglandin E2 32.43 352.22582 1.822
Glycerophosphoglycerol 14.29 246.0505 7.784
Tricine 10.71 179.07869 2.41
D-Glucono-delta-lactone 45.83 178.04707 7.726 PHOQVHQSTUBQQK-SQOUGZDYSA-N 368 6760 HMDB00150 C00198 7027
Gly-thr 60 176.07903 8.24
O-propenoyl-D-carnitine 11.11 215.11539 4.206
2-Hydroxyhippuric acid 62.5 195.05265 4.266 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253
Glycolic acid 33.33 76.01477 2.682 AEMRFAOFKBGASW-UHFFFAOYSA-N 2713 737 HMDB00115 C00160 757
2-(Acetylamino)hexanoic acid 50 173.10452 2.866 JDMCEGLQFSOMQH-UHFFFAOYSA-N 3771 270648 306142
Pyruvic acid 20 88.01475 7.709 LCTONWCANYUPML-UHFFFAOYSA-N 1264 1031 HMDB00243 C00022 1060
1766058 35.29 145.07298 5.558
2-Methylbenzoic acid 80 136.05139 1.389 ZWLPBLYKEWSWPD-UHFFFAOYSA-N 1351 8070 HMDB02340 C07215 8373
3-Sulfamoylalanine 14.29 168.01972 4.674
N-[(2S)-2-Hydroxypropanoyl]glycine 75 147.05227 6.169
10-oxocapric acid 47.37 186.12503 1.849
Hexitol 33.33 182.0784 3.067
4-Hydroxy-L-threonine 44.44 135.0521 5.818
Uracil 14.29 112.02622 2.336 ISAKRJDGNUQOIC-UHFFFAOYSA-N 2531 1141 HMDB00300 C00106 1174
thr-pro 16 216.11072 5.833
Adipic acid 42.31 146.05689 4.285 WNLRTRBMVRJNCN-UHFFFAOYSA-N 642 191 HMDB00448 C06104 196
N-Acetylaspartic acid 52.63 175.04743 10.718 OTCCIMWXFLJLIA-BYPYZUCNSA-N 1376 88007 HMDB00812 C01042 65065
DL-Arginine 19.35 174.11101 12.181 ODKSFYDXXFIFQN-UHFFFAOYSA-N 408 227 C02385 232
4-Hydroxy-2-oxoglutaric acid 55.56 162.01564 2.538
DL-Glutamic acid 31.82 147.05228 5.5
6-Oxohexanoic acid 29.63 130.06196 1.925
L-Homocysteic acid 44.44 183.01957 3.922
1872050 14.29 229.16756 2.047
Acrylic acid 33.33 72.01979 5.194 NIXOWILDQLNWCW-UHFFFAOYSA-N 2696 6333 HMDB31647 C00511 6581
acetyltaurine 33.33 167.02449 2.736
2,2-Bis(hydroxymethyl)propionic acid 30.77 134.05689 4.381 PTBDIHRZYDMNKB-UHFFFAOYSA-N 3259 70865 78501
N-Tridecanoylglycine 12.5 271.21512 1.81
Methylsuccinic acid 31.25 132.04123 3.02 WXUAQHNMJWJLTG-UHFFFAOYSA-N 1337 9922 HMDB01844 10349
Ethylmalonic acid 27.27 132.04125 4.352 UKFXDFUAPNAMPJ-UHFFFAOYSA-N 1188 11263 HMDB00622 11756
Aceturic acid 35 117.04146 5.818 OKJIRPAQVSHGFK-UHFFFAOYSA-N 1248 10507 HMDB00532 10972
Aceglutamide 47.37 188.07916 6.671 KSMRODHGGIIXDV-YFKPBYRVSA-N 496 158492 182230
2-Aminoadipic acid 53.33 161.068 4.308 OYIFNHCXNCRBQI-UHFFFAOYSA-N 320 456 HMDB00510 469
ß-Alanine 25 89.04644 8.219
n-Butyl lactate 28.57 146.09348 2.326
Tetrahydro-5-oxo-2- furancarboxyli 16.67 130.02568 7.716
Adenine 10 135.05356 1.842 GFFGJBXGBJISGV-UHFFFAOYSA-N 296 185 HMDB00034 C00147 190
13,14-dihydro-15-keto-tetranor Prostaglandin D2 10 280.17103 1.299 CIXGXJHOQWHINC-NFAWXSAZSA-N 9806 29763703 44600450
his-asp 15.38 270.09538 4.501
1726832 25 200.97614 6.31 NOKPBJYHPHHWAN-REOHCLBHSA-N 465 102939 HMDB00731 C05824 115015
2-(acetylamino)-4-(methylthio)butanoic acid 31.58 191.06109 3.016
N-methyl-2-oxoglutaramic acid 36.36 159.05232 2.347
11-Eicosenoic acid 11.11 310.28784 1.375 BITHHVVYSMSWAG-KTKRTIGZSA-N 9832 4445895 5282768
Acamprosate 22.22 181.04002 2.382 AFCGFAGUEYAMAO-UHFFFAOYSA-N 986 64300 HMDB14797 71158
Oleandrose 63.64 162.08858 3.706
Picolinamide 20 122.04688 1.769
3-Oxooctanoic acid 48.28 158.09345 2.118
Agrocybin 20 147.03108 1.402
Orotic acid 13.33 156.01623 3.143 PXQPEWDEAKTCGB-UHFFFAOYSA-N 532 942 HMDB00226 C00295 967
Valylglutamine 26.67 245.13758 8.044
NS1800000 22.22 183.05256 1.806 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723
N-[(2S)-2-Hydroxypropanoyl]methionine 28.57 221.07194 4.311
Tris(hydroxymethyl)aminomethane 18.18 121.07288 2.433
Myrmicacin 37.5 188.14073 1.834 FYSSBMZUBSBFJL-UHFFFAOYSA-N 200 24790 HMDB02203 26612
7-Oxoheptanoic acid 27.27 144.07759 2.371
Tauropine 40 197.03527 3.021
Urocanic acid 25 138.04198 3.154 LOIYMIARKYCTBW-OWOJBTEDSA-N 770 643824 HMDB00301 C00785 736715
acetylserine 41.18 147.05227 2.131
Zalcitabine 10 211.09538 6.671 WREGKURFCTUGRC-POYBYMJQSA-N 1942 22498 HMDB15078 C07207 24066
MFCD12546417 36.36 189.99293 1.379 LTPDITOEDOAWRU-UHFFFAOYSA-N 185 164229 C06674 189003
Tiglylglycine 25 157.07304 3.106 WRUSVQOKJIDBLP-HWKANZROSA-N 1383 4945715 HMDB00959 6441567
ß-D-Glucopyranuronic acid 76.92 194.0422 8.781
2-methoxyacetaminophen sulfate 15 261.03086 6.337
MFCD00133175 10.53 268.24023 1.386
Meglutol 85.71 162.05205 11.131 NPOAOTPXWNWTSH-UHFFFAOYSA-N 229 1600 HMDB00355 C03761 1662
Dichloroacetic acid 15.15 127.94214 1.973
Ornithine 12.5 132.08887 8.901 AHLPHDHHMVZTML-UHFFFAOYSA-N 531 380 C01602 389
1-Methyl-3,6-(1H,2H)-pyridazinedione 12.5 126.04181 1.427 UAECOHJYXUJDOF-UHFFFAOYSA-N 2558 85864 95157
3,3-Dimethylglutaric acid 31.25 160.07272 4.192 DUHQIGLHYXLKAE-UHFFFAOYSA-N 184 19739 HMDB02441 20984
Myristoleic acid 13.64 226.19333 1.41
9-Oxononanoic acid 41.67 172.10928 2.346
dacisteine 12 205.04055 2.35
Linoleic acid 14.29 280.2405 1.946 OYHQOLUKZRVURQ-HZJYTTRNSA-N 2706 4444105 HMDB00673 C01595 5280450
Pivagabine 12.5 187.1203 3.126
MC0555300 16.67 169.03671 3.396 KSPQDMRTZZYQLM-UHFFFAOYSA-N 3104 20549 HMDB00439 21863
3-Keto-scyllo-inosamine 18.75 177.06306 5.495
O-Acetyl-L-serine 16.67 147.05231 5.994 VZXPDPZARILFQX-BYPYZUCNSA-N 527 89874 HMDB03011 C00979 99478
2360791 29.63 187.12026 2.14
N-Acetyldemethylphosphinothricin tripeptide 11.11 351.11711 5.857
N-acetyl-LL-2,6-diaminopimelic acid 60 232.10579 6.735
ser-pro 10 202.09493 5.743
5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 14.67 229.05834 2.052
Valeric acid 16.67 102.06691 3.479 NQPDZGIKBAWPEJ-UHFFFAOYSA-N 2530 7701 HMDB00892 C00803 7991
Oleic acid 25 282.25626 1.925 ZQPPMHVWECSIRJ-KTKRTIGZSA-N 10 393217 HMDB00207 C00712 965
2-Hydroxy-1,4-naphthoquinone 17.24 174.03101 1.896 CSFWPUWCSPOLJW-UHFFFAOYSA-N 1730 10430995 C10368
3-Isopropenylpentanedioic acid 44.44 172.0728 4.325
N-Nonanoylglycine 30 215.15192 2.335
2-Naphthalenesulfonic acid 20 208.0192 1.648 KVBGVZZKJNLNJU-UHFFFAOYSA-N 979 8113 C16202 8420
Eritadenine 16.67 253.07993 7.849
Hydroxycaproic acid 63.64 132.07778 2.774 NYHNVHGFPZAZGA-UHFFFAOYSA-N 153 90191 HMDB01624 99824
Salicylic acid 33.33 138.03073 1.775 YGSDEFSMJLZEOE-UHFFFAOYSA-N 643 331 HMDB01895 C00805 338
4-Chlorophenol 25 128.00192 1.357 WXNZTHHGJRFXKQ-UHFFFAOYSA-N 3048 13875219 4684
Traumatic Acid 23.08 228.13597 2.375
635994 14.29 125.99766 1.817
Valnoctamide 13.33 143.13002 2.138
Xylenesulfonate 37.5 186.03444 1.712 WYCOJIVDCGJKDB-UHFFFAOYSA-N 2848 14073 14756
CAPSO 50 237.10343 1.806 INEWUCPYEUEQTN-UHFFFAOYSA-N 2628 2015277 2733480
Azelaic acid 40 188.10428 8.026 BDJRBEYXGGNYIS-UHFFFAOYSA-N 331 2179 HMDB00784 C08261 2266
8-iso-15-keto Prostaglandin E2 14.29 350.20968 2.399 YRTJDWROBKPZNV-RSNVZYGJSA-N 9843 17216193 16061134
2-[(2S,4aR,8aS)-2-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl]acrylic acid 22.22 250.15744 1.323 WQMBCGHXXVLQTE-CFVMTHIKSA-N 8135 22913766 23757244
(2,4-Dihydroxyphenyl)(oxo)acetic acid 42.86 182.02088 5.761
Cyclamic acid 13.33 179.06095 1.828 HCAJEUSONLESMK-UHFFFAOYSA-N 1536 7252 HMDB31340 C02824 7533
3,12-Dihydroxy-13-methoxypodocarpa-8,11,13-trien-7-one 12.5 304.16783 3.324 JKTSDLANZJEZMK-UHFFFAOYSA-N 7842 22370423 14191448
(5Z,8Z)-5,8-Tetradecadienoic acid 13.64 224.17748 1.425
7Z,10Z-Hexadecadienoic acid 13.64 252.20878 1.41
4-Indolecarbaldehyde 20 145.05175 1.764 JFDDFGLNZWNJTK-UHFFFAOYSA-N 1723 295698 333703
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 18.18 268.16773 1.86
3-Methylsalicylic acid 29.73 152.04661 3.886 WHSXTWFYRGOBGO-UHFFFAOYSA-N 216 6482 HMDB02390 C14088 6738
Methyl (2E,6Z)-2,6-dodecadienoate 12.5 210.1617 1.792
Butyl butyryllactate 10 216.13596 1.777
3-Methylcrotonylglycine 16.67 157.07304 5.127 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485
(±)11(12)-EET 22.22 320.23537 1.426
DL-Mevalonic acid 53.33 148.0727 5.798 KJTLQQUUPVSXIM-UHFFFAOYSA-N 1338 436 HMDB00227 449
Aminohippuric acid 44.44 194.06859 3.176 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148
Suberic acid 77.78 174.08851 8.689 TYFQFVWCELRYAO-UHFFFAOYSA-N 1393 10025 HMDB00893 C08278 10457
2-Acetamido-2-deoxy-D-gluconolactone 14.04 219.07409 5.293
Isobutyric acid 18.18 88.05121 4.354 KQNPFQTWMSNSAP-UHFFFAOYSA-N 2753 6341 HMDB01873 C02632 6590
Guanine 21.05 151.04853 2.934 UYTPUPDQBNUYGX-UHFFFAOYSA-N 436 744 HMDB00132 C00242 764
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 20 272.11011 7.337
Itaconic acid 25 130.02564 8.563 LVHBHZANLOWSRM-UHFFFAOYSA-N 1306 789 HMDB02092 C00490 811
Acetylarginine 45.45 216.12201 8.464 SNEIUMQYRCDYCH-UHFFFAOYSA-N 4035 92866 102807
L-(+)-Aspartic acid 37.5 133.03647 5.394 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960
Leu-Leu 40 244.1787 2.821
Glutaurine 46.15 254.05749 9.357
Deferiprone 25 139.06237 3.001
Glycyl-L-leucine 33.33 188.11549 5.965 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
N-Ethylglycine 100 103.06213 9.997 YPIGGYHFMKJNKV-UHFFFAOYSA-N 1789 280126 HMDB41945 C11735 316542
N-[(3E)-3-Heptenoyl]glycine 14.29 185.10449 2.447
Nonanal 11.76 142.1348 1.807
lys-tyr 10 309.16933 2.32
phe-ile 35.71 278.16328 2.373
3D-3,5/4-trihydroxycyclohexane-1,2-dione 14.29 160.03631 2.165
3-Methylazelaic acid 60 202.12018 3.134
N-(2-Hydroxyethyl)glutamine 53.85 190.09484 8.592
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 52 191.07875 4.725
AJ4900000 37.5 139.97706 9.874
MFCD00025555 40 202.13135 5.997
MFCD00057569 29.63 116.04622 2.153
Capryloylglycine 14.29 201.13607 2.191 SAVLIIGUQOSOEP-UHFFFAOYSA-N 339 76040 HMDB00832 84290
(±)-1-Octen-3-ol 29.27 128.11905 2
Leucylalanine 33.33 202.13132 7.87
5-amino-6-(5-phospho-D-ribitylamino)uracil 11.11 356.07488 4.646
Tetradecanedioic acid 27.27 258.18324 3.089 HQHCYKULIHKCEB-UHFFFAOYSA-N 1652 12630 HMDB00872 13185
METABOLITES_END
#END