#METABOLOMICS WORKBENCH bhoffmann18_20230626_900003 DATATRACK_ID:4118 STUDY_ID:ST002760 ANALYSIS_ID:AN004484 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 C18 negative polarity runs in
CH:CHROMATOGRAPHY_SUMMARY this study.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 HILIC-Z (2.1 x 50 mm; 2.7 micron; #689775-924)
CH:SOLVENT_A 100% water, 0.2% acetic acid
CH:SOLVENT_B 100% acetonitrile, 0.2% acetic acid
CH:FLOW_GRADIENT 0-1 minutes at 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 C18 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 20220111_Cowley3_OM_1_30-413_C18neg 20220111_Cowley3_OM_1_30-413_C18neg_rep 20220111_Cowley3_OM_6_22-391_C18neg 20220111_Cowley3_OM_6_22-391_C18neg_rep 20220111_Cowley3_OM_8_28-406_C18neg 20220111_Cowley3_OM_8_28-406_C18neg_rep 20220111_Cowley3_OM_9_26-405_C18neg 20220111_Cowley3_OM_9_26-405_C18neg_rep 20220111_Cowley3_OM_13_24-402_C18neg 20220111_Cowley3_OM_13_24-402_C18neg_rep 20220111_Cowley3_OM_1_18-434_C18neg 20220111_Cowley3_OM_1_18-434_C18neg_rep 20220111_Cowley3_OM_4_20-463_C18neg 20220111_Cowley3_OM_4_20-463_C18neg_rep 20220111_Cowley3_OM_7_16-429_C18neg 20220111_Cowley3_OM_7_16-429_C18neg_rep 20220111_Cowley3_OM_11_14-421_C18neg 20220111_Cowley3_OM_11_14-421_C18neg_rep 20220111_Cowley3_OM_14_12-417_C18neg 20220111_Cowley3_OM_14_12-417_C18neg_rep 20220111_Cowley3_OM_2_6-468_C18neg 20220111_Cowley3_OM_2_6-468_C18neg_rep 20220111_Cowley3_OM_5_10-470_C18neg 20220111_Cowley3_OM_5_10-470_C18neg_rep 20220111_Cowley3_OM_10_2-466_C18neg 20220111_Cowley3_OM_10_2-466_C18neg_rep 20220111_Cowley3_OM_12_4-467_C18neg 20220111_Cowley3_OM_12_4-467_C18neg_rep 20220111_Cowley3_OM_15_8-469_C18neg 20220111_Cowley3_OM_15_8-469_C18neg_rep 20220111_Cowley3_Blank_C18neg_1 20220111_Cowley3_Blank_C18neg_2 20220111_Cowley3_Blank_C18neg_3 20220111_Cowley3_Blank_C18neg_4 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_1 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_2 20220111_Cowley3_OM_QC-Pool_C18neg_10uL_3 20220111_Cowley3_OM_QC-Pool_C18neg_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
Isophthalic acid 95317743.26 93901062.66 176192725.9 188993269.7 1551493614 1514657733 116873691.6 117677402.3 12126357578 12315042990 5914953265 4621627629 3305790360 3592271436 3755948977 3475366189 712189298.9 687334864.4 5775316565 5220342071 1494223496 1553089930 111651745.7 115521317.7 140437116.4 147303718.8 107673159.7 111551750.2 7142757759 6475911171 11274386.84 9752019.14 11513591.87 8793281.302 2256906441 2270426650 2297917892 2247426584
L-(+)-Lactic acid 9250234019 9065321637 8190258963 8266794958 7991075853 7750618708 11235482432 10732465457 5895880075 6072555448 6514908154 6001420032 5430892692 7641093032 10362963999 9514694585 3987165416 3987720826 7702410352 7597749264 6865439789 6971403754 9049569334 9424111213 5456602013 5387394289 7086042507 7261592747 6937580843 7175958244 76246190.28 28554475.1 30824776.53 26328543.78 6165847228 7585328048 7266165658 6410550501
Dodecyl sulfate 647945290.2 485185063.6 1544908706 1491945652 790107383.4 721662358 884860972.8 796798271.1 890849001.7 696551564.3 3023387637 2168799665 3064978943 2946577092 2469128098 2345563450 2153389272 1942781811 3922684274 2787872403 1987968349 1910747662 1753428500 1580280602 5789780613 5282269418 918545234.1 857831059.1 1918213800 1469975666 39530610.88 31164001.5 28611440.18 56204383.35 1129772462 1191785373 1195891084 1129363395
Taurine 2821243040 2393239555 3527927613 2912647751 3477662166 2777627813 3082251498 2931812861 2169675971 1416751978 4492647579 3870004636 3206637603 3494378966 3382501002 3483661638 3568837273 4226741441 3281361350 4120031020 3519504269 3527868604 3800698908 3975174444 3568354942 2516901544 3294631958 2965103127 2261451099 2807638697 22052388.55 17103204.09 18251980.75 18502018.06 3936864715 2109781547 2764263269 3515829614
4-Acetamidobenzoic acid 631635330.9 603195821.4 314497196.2 323262049.4 2302916680 2322182242 4197540700 4350920684 939338425.6 947742547.7 3420609296 2713947988 245086624.3 243939699.5 763884708.1 758588031.9 606309994 609888346.8 1861077732 1853613192 243907595.1 258743981.2 1077921233 1051252490 582142412.9 577718137.8 262010766.5 275844032.5 441164255.2 396940641.4 617519.9646 505564.5738 823231.3963 712210.0335 1127302210 1074342031 1080198805 1125923264
4-Oxoproline 1292891491 1297733200 1773564617 1626433787 1997206307 1818856592 1407390978 1364657160 1493510089 1734855080 3021023953 2955407294 1401170786 1406934237 1657807778 1967867017 1677067863 1656443530 3212883120 2641153681 2140598906 1813044563 2721018065 3248312883 2764471563 2696371044 2006003026 2020107649 1996299874 1996452747 1507250.061 898769.9647 1725854.311 1296795.142 2669063406 2597529581 2604606823 2666099072
Methylmalonic acid 1208297740 1105930526 1925894566 1441568873 1865110367 1717284850 1674574641 1690730836 1225968326 1293297982 1582370939 1496981418 1505345512 1555424117 1567664848 1778401893 1511529054 1645975739 1802681495 1695000316 1296727038 1362975416 2188125079 2090473335 1908464071 1919168579 1866887616 1779396434 2011689321 1951589773 18417634.57 269225258.9 289602323.2 261696430.2 1504858286 1400508770 1439336593 1494616197
4-Hydroxybenzaldehyde 14878995.61 15828185.45 28137686.08 31644579.22 251404907.5 252680281.3 18802673.88 18288534.52 2090106568 2162590096 992909565.8 791380494.7 557979884.8 594136196.1 615442889 582581544.6 113129653.5 114984934.3 993411376.2 879566814.3 251135100.3 251440943.1 6926292.594 17628061.94 22146154.6 22971363.12 16427365.24 18632819.91 1223660357 1090833268 1300817.541 1682163.565 1384440.354 1433185.084 368352890.2 389078306 375861216.8 372985806.1
L-Glutamic acid 750336174.2 716028311.3 1070300850 1146298376 1310756247 1222904115 1188383377 1190247262 1164595154 1163836550 1588653633 947169357.2 760090297.2 819420405.1 1026133765 913828057 1140903844 1080147868 1323889026 2177367674 884852759.2 840438523.4 1085390291 1056944905 1484832433 1513588673 1490309427 2022883621 1648449431 1491838532 10286447.96 9126755.423 11377705.84 20588083.19 1441601393 972671683.4 1157910596 1473807747
L-Phenylalanine 619278003 597634288.6 1223322131 1457326139 1134276873 1017073505 991144267.3 930955099.6 750462022 789099909.9 1151730577 982140068.8 785994335.1 847474611 965334569.5 993511756.8 615747977.9 894249456.7 1190987245 1202735740 712008437 748237846.6 1583061705 1427322271 1096735894 1184529094 1050375310 1046308353 1604448792 1317230517 1302379.474 1225589.281 1701899.67 1608371.011 799387664.7 857246678.9 609813323.9 889913179.2
Myristyl sulfate 182061802 201476287.1 358965428.2 481461509.3 203074591.7 166392663.2 178309956.3 237985077.9 220029954.7 196683438.6 1058591444 757344231.8 988320088.2 919800083.2 747417034 668583566.1 423746426.2 351428703.7 944316589.6 841989933.4 606773139.4 620704023.4 482330683.3 467909258 1546242432 1349326319 186484913.9 182669690 510038153 550211159.6 6733859.358 5226733.124 4788071.059 6361685.996 276809955.3 213492072.1 310007322.9 243768273.3
DL-ß-Leucine 450118319.8 411204031 831118872.3 515016259.5 746029702.4 764213457.6 755248616.2 692661980.6 706668500.7 885757723.8 465593521.1 605168965.2 575988020.1 422208458.3 673291653.4 689958905.6 695727026.2 765680432.2 1053262779 1012232855 536199452.6 51389123.04 865198220.7 1224549125 866664855.1 921857579.9 773816941.8 1026023752 1118385859 1361024281 867280.8113 559959.9864 983158.126 1917801.454 840435857.8 1006093721 494379861.5 1105000812
Phenylacetylglycine 245010261.8 241330548.3 219361594.4 215843109.1 185389203.7 180557094.6 902201053.8 911401281.5 325558481.9 320155815.2 338107808.3 266539245.1 299536948.4 304793520.7 189647973.1 177227993.8 552682910.4 517205944.9 106076760.4 103237892.2 328646953.4 342982917.9 883223862.7 870063611.8 427856988 421004266.9 1060346043 1061612445 271817446.5 255367147.8 580915.0692 514453.0083 670182.0172 588496.0119 316798632.9 323443867.9 317609676.9 318831129.6
Adenosine 166155009.3 169276374 179987218.2 204443165.7 423810761.2 408361070.5 355961096.6 366744653 245684146.9 259597522.1 822325449.3 697678433.1 398904217.1 409104548.1 562279069.6 511937961.5 501685098.3 497969902.9 464038280.9 441628573.4 448742780.4 459225914.7 633490113.7 651352509.9 532739370.9 526579689.8 523590045.3 496442913.4 999150705.6 932027761.3 1233683.2 1124202.461 1609356.578 1266605.5 455458779.7 509133602.7 465243426.3 471045207.1
L-(+)-Aspartic acid 468815321.7 416439667.2 808290364.9 588458651.4 1008520446 658365407.2 547635047.7 607118629.1 564628554.9 642277273 607800806.2 384777125.5 412394951.8 453028801.5 627265578.9 423510665.4 481248250.6 445535081.6 665454904.6 424787357.6 675139579.9 434384758.5 595091573.1 645759556 635505532.7 576570585.5 575270189.3 783145377 735624029.2 731752874.7 2519468.195 3144982.168 6209597.136 8107445.741 614641362.4 684213839.7 491890180.7 687012107.5
Butabarbital 361438465.3 356437186.3 17773605.44 16165074.68 445177946.7 430315691.3 547736066.8 547286724 257173949.2 257174043.2 628807215.5 517795068.4 968325839.8 955611429.3 766813909.5 718107055.9 487490922.4 468033841.3 515824459 505391336.4 423134987.6 409428672.7 1046889797 1055727568 784099709.4 830368249.4 751547140.9 716783685.4 678199523.7 638283637.8 7166902.853 9654738.709 14542705.91 9170061.091 517909312 557146598.7 573018074.9 516332806.3
Citric acid 269589390.9 284732319.8 453417666.6 213085257.8 671237227.2 437232445.9 479664550.8 465967578.6 478772875.9 360567837.5 360077029.5 608417807.7 304517883.9 408407025.9 723411076.3 684004760.4 280123701.4 305075947.3 410587419 333276146.7 507376506.3 563460335.5 795709266.8 704942441.7 583301152.3 695678033.9 339435154.2 343254205.6 523328326.2 490001466.9 421790.4108 267567.0738 214828.4458 233871.9145 309809885.8 582638424.1 502373228.7 328886558.8
D-(+)-Tryptophan 379958600.7 397077151 718060578.2 755909196.1 536492460.1 566783066.8 534686178.2 580932754.4 320337053.5 336864226.1 614482356.8 544464131.6 562201250.6 556318580.8 648126364.8 620085160.3 476262766.3 503433428.5 572722790.3 568211780.2 403253966.5 420724914.7 745787188.4 770454506.2 559443665.6 556614353.6 611997851.7 605750375.8 665080983.3 637013806.8 619735.9293 757954.2657 749351.7768 592010.1175 483818962.9 489549224.8 484928991.2 485441608.1
alpha-Ketoglutaric acid 218207872.6 235381073.9 352778115.8 292027241.1 555536081.5 304713724.1 388808394.2 379264021.1 399928091.8 265708273.4 214480732.5 481228613 258043420.6 374551081.6 451914312 442859003.5 113480384 139326366 272214455.4 223050778.9 476106485.6 535619958.2 738863704.3 526226527.1 500791334.3 609817706 288918942 287630472.4 251746707.6 417473375 570292.1696 363291.5978 442123.2793 307911.3342 296222471.2 567269880.7 486648031 315412507
N-Undecanoylglycine 678223783.3 676637634.3 384595881.3 373125695.3 719273479.9 691444376.6 116098497.2 116840406.4 565864011.6 576194004.6 197297589.2 163008771.4 81816775.55 76243703.44 228675815.3 216800763.8 218693380.8 224804357.1 281713162.1 270797118.1 140284714.3 136123946.5 686806982.7 684843156.4 178484652.8 175685775.2 634169775.2 633592125.6 135476654.5 125547341.3 15446903.37 16513326.28 18110299.12 17122557.99 197544964.6 212596565.2 205137247.1 200393746.1
DL-Malic acid 167281171.5 109730103.4 331765062.6 158674765 212727512.4 188221609.7 54028049.54 53749315.41 121763443.5 104788236.6 106714472 128432611.5 109000948.6 95083943.75 87872095.9 108056874.4 95889428.67 94893537.41 132030657.9 145438757.9 40465500.74 652842336.7 172786842.1 222428148.4 218756353.7 252003578.4 213702528 125815538.8 237465355.6 215420740.3 17944683.9 19686248.05 17940896.19 20386382.14 125073964.1 128311088.8 146330762.7 117771426.1
Glycerol 3-phosphate 410032672.6 399411107.5 444502147.4 441819757.3 509393401.4 522124398.3 498513415.3 499328848.9 576442602.2 492235793.2 462388958.7 388268811.8 311959170 319121844.9 334722696.6 286058421.3 395891819.5 403017686.1 446087112.4 389543908.8 416785396.5 431662872.2 513872026.2 503922502.9 527516835.1 545082942.3 425425175 394024946.5 587723897.9 482997365.1 7175544.214 267156.1305 8166911.208 8960308.396 424530841.4 397968373.6 395830940.1 423678744
Arachidonic acid 257418611.8 251392031.6 405142782 478740294.9 377286194 475230334 448553732.5 457888360.4 262421635.9 302125389.2 419932211.9 336396407.1 295745344.8 292828738.8 342858832.5 322617600.3 347882696.6 311299464.3 597493096.8 632572852.5 282988082 207143445.9 465342321.2 419788335 528194544.6 413680449.8 383520128.7 377119093.5 568415703.7 467562138.2 2701659.054 19264971.74 30940493.99 21048613.88 316291118.4 331219525.1 287902277.7 332712172.1
Hydrochlorothiazide 298158.2446 295105.0526 1718298.534 1659495.865 862348.5828 945909.368 1144209.68 1123960.994 354510.7361 323868.981 2238054.346 1628550.555 749515.6307 804255.7953 1956818.474 1798587.154 545804627.1 552840324.5 902967.5201 1050277.221 414657.7009 398992.4909 17003801.68 15880520.75 34091016.49 33161465.26 11304958.12 11732386.42 3613640.615 3476916.823 105506.1907 104632.4246 110902.6476 107919.6404 41626097 40190967.83 41449604.54 41204215.89
D-(-)-Fructose 294886786.3 275766034.2 393581449.4 474485232.8 208885154.1 285094072.9 334807286.2 385418135.8 309769265.3 283159173.6 154855518.7 136323833.4 225917507.6 198495586.8 409721448.8 306559208.8 187464442.7 189912322 299609237.3 355584354.3 220712112.9 218242158.8 295101870.7 255747671.6 199152356.5 147586578.1 250596558.6 279552831.8 320413354.4 259976550.6 6000530.957 4190675.078 6390424.982 9415822.065 264885285.8 198066765.5 220150551.1 270430682.2
THREONIC ACID, L- 135230790.6 120101580.1 176628166.9 190555940 213266879.1 178266909.3 159513241 168614093.9 173569221.6 167832168.1 261819351.1 219970607.7 217662675.6 208259792.2 218410410.5 194855464.7 183694101.9 254402950.1 296409808.5 293184548.7 302694746.3 264905516.6 310314346.8 314086284.2 407201706.6 432822659.8 353124006.4 327960870.9 304685465 309700226.6 1416292.513 2102618.956 1379048.354 1870169.356 267322229.5 269195587.9 268645068.2 267522638.9
Suberic acid 32387871.63 31452910.61 21206333.75 23104328.66 53503092.49 51294302.53 13395935.38 13683420.88 61648461.7 63661594.24 19755337.99 16678008.45 25688574.88 27240808.95 13320474.68 14131523.79 53443107.92 52254082.9 87806109.05 90926460.72 63694049.22 61792156.67 158893682 159465324.2 421840888.2 419195235.2 76382156.24 75267684.06 201122068.3 182817783.2 796736.3529 1069758.12 751225.707 588495.8301 62038094.56 63588161.36 65732166.37 61316115.32
Pyruvic acid 87595217.62 64401320.74 108891798.7 188262061 119808761.4 124043549.9 90944681.8 80210775.03 35509716.31 57945555.49 177426511.3 134607846.9 96896282.54 80176879.79 172579772.3 76721708.29 170392349.1 142812996.9 106871237 102198190.5 224224219.9 97571125.36 89941470.07 336562617.8 361107336.5 378551587.1 71370751.4 64975904.84 275038165.6 253563451 2831983.811 1526794.418 1773265.57 9657042.724 117073062.2 149276257.6 126214793.2 128835145.5
L-(+)-Tartaric acid 61876572.38 63426068.32 257395439.1 237029677.8 280504256.3 226724109.1 214079073.9 160013302.5 29448693.38 27587304.87 84125076.86 113990057.2 26005572.83 24368050.52 41212850.09 40514824.67 89320211.99 88325899.14 27896055.38 31863888.77 343391538.2 326903566.6 344320553.3 353296928 197781511.3 179662075.2 161484844.8 156977051.7 233040474 206448203.4 902816.5354 1251367.052 878589.9243 698244.8112 150226138 206005968.2 177428347.5 154987654.5
L-Threonic acid 148366264.8 185049247.5 225270538.1 254381502.4 246309686.3 241073011.1 223552618.6 186151693.9 112465182.8 207723314.6 281263549.6 242807408.2 230348257.2 219656017.5 273279372.9 192249777.4 269632539.9 186908360.8 244076983.4 150475005.3 247246277.2 262394002 207835828.5 256209218.8 246364399.3 250090785.2 255813278 278478140.3 357116681.8 267644142.6 2491968.458 2458003.202 1615150.36 974910.2163 235066296.5 353355074.2 316286897.6 251567982
d-Ribono-1,4-lactone 26222224.11 29166718.79 79244410.18 79448061.73 108869786.3 109497934.6 63225556.02 68937419.15 77089424.5 82585906.76 128822967.6 97249826.9 52952146.48 55624954.62 132251170.6 112354391.7 135571192.9 129761651.2 113671046 109452984.7 145430898.5 141634756 241670661.8 253177931.3 359355970.5 357119322.7 292222165.8 317493771 286319701.7 262440814.3 203257.9575 922662.0659 819719.0931 827582.8971 118816806.2 123219464.2 126358334.3 117805264.1
DL-Glutamine 9358060.545 179213798.9 248481431.9 233483557 211074990.4 195525765 202530004.9 226162220.1 166314732.5 164433114.8 165738949.8 171369857.9 149594473.9 176235549.2 154747218.1 200905336.5 141786765.4 135433911.2 184258561.8 188019456.9 234127918 210254062.9 293225053.8 319325727.6 311325944.7 328372751.8 267691449.6 239922964.2 298324640.6 241399085 2923267.866 2534477.037 3514448.673 3226783.117 184432637.8 177237455.1 52152397.29 236575081.3
Methylsuccinic acid 45592913.09 55982139.17 29034762.15 34734374.25 64676239.65 68956587.48 30679572.95 30558515.03 92682916.95 85023054.73 74822163.38 71896282.42 88766701.57 98790019.34 67280913.21 67584599.74 81739628.25 83519677.88 64614260.4 65732465.6 248950883.8 318800555 116695638.9 123528705 288180766.4 310713517.9 113484542 116624623.6 223579325.5 207251992.6 1274213.643 797457.0185 896664.8313 862887.9766 94067441.64 107172022.2 103032928 96531448.79
Mesaconic acid 66882910.89 70697715.99 117124669.6 103162765.2 111418816.2 107204991.7 121744047 122009033.7 75742942.67 74519791.17 99792171.88 78376447.63 90927696.85 89921464.47 127153847.1 110685975.2 112238038.9 114016520.4 114450615.5 102906195.5 116095296.7 113881240.6 246087883.8 283086580.4 308189199.6 258663751.4 207750137.1 208375195 251603250 249396312.5 335316.024 1129795.018 1133265.707 1010109.729 115483077.3 109296853.7 121178089.9 111426813.8
Linoleic acid 54996696.92 60250592.35 124870677.5 100553991.1 135491358.7 130075365.6 132353861.6 93523816.62 22374424.84 16833669.66 124067823.1 83680265.37 110396886.8 137275743.6 94234767.49 87538011.29 43376307.18 36664740.15 35626171.79 35865116.99 99239890.85 81949046.22 263510574.4 212789122.4 212465260 178219130.2 87586171.83 56419856.11 76256565.29 70930555.5 1413769.309 4313018.459 8272839.757 6027514.854 51541831.07 64497264.49 73730162.93 44228140.09
D-a-Hydroxyglutaric acid 201110627.6 209603380 217421300.7 238928352.3 192042728.3 179441674.9 214963445 248655406.3 164861612.9 141542990.6 190756833.2 176800311.5 182931090.8 171375337.6 207622845.5 224055854.4 182541689.1 130202462.4 219511804.4 226991430.5 209406307.8 152761187.6 300665065.6 234640671.6 227137619.1 227954246.1 192397060.9 177484703.7 237928361.3 226963586.1 1400050.66 2303166.696 584837.4506 1021155.9 195837422.7 176993866.2 194678156.1 189032737.8
Spaglumic acid 60613416.21 68736870.66 125771963.9 110403521.3 149851564.3 120050930.4 103990937.8 107713609.1 131362610.1 127015309.6 249690568.3 198951110.2 105188828.9 100907828.4 176778091.9 149963383.8 158249610 155528189.4 160145387.5 143603202 42600594.21 165387742.5 210134652.7 200099725.2 219850207.9 58460214.99 53004020.63 174520381.3 273161468.3 273602775.2 367047.5815 314989.6677 442767.4551 349274.496 173348944.6 154671907.5 163605201.2 170414603.4
(E)-Aconitic Acid 48075396.78 56357473.92 100820697.2 95407075.73 121918506.5 138088805.2 91803097.31 95660223.65 88251871.8 89199443.89 144353000.4 123231189.1 42761341.27 37036443.83 265862597.8 245148213.3 163120085.4 162555270.3 138570401.8 42716057.16 45576484.23 40236284.8 51658613.3 163866045.9 91041178.2 95869264.5 37751413.76 38554617.75 97000572.6 81498390.06 54143.45321 52406.29644 54317.91558 54605.53697 6489879.864 11604258.42 9204982.059 7084761.105
L-Tyrosine 159919417.4 149285578.3 190519694.9 148810884.2 136892360.8 150693269.4 115839593.8 168161259.4 116314327.9 127520206.8 104748531 124438477.8 92767489.09 106069199.5 121417398.9 165336265.7 117560788.7 138493252.2 124975738.4 151758562.6 158912492.2 141654898 258895807.6 245218003 142368342.8 156728317.2 203586871.5 206903494.1 243410522.6 175877240.4 921426.9268 767606.1379 1021952.392 1019502.062 169441039.5 131046648.6 144130965.5 166151643.3
Sulfuric acid 38257105.02 34219996.41 140437606.4 161256858.8 82461479.14 86368332.53 101208215.7 97486753.62 71239274.23 66165849.02 64806975.71 72122638.32 80993838.48 79926124.57 80397130.7 84492452.49 40306765.12 37955934.09 52048286.79 55895883.69 116771923.4 113537875.9 233424491.3 263923461.3 187119399.1 184832656.8 119122675.9 117463016.1 104463868.6 124319202.1 557698.6232 494964.6985 446301.592 515176.0602 73146155.62 79482700.29 77543909.81 73973758.34
Adenosine diphosphate 7514833.9 95209134.82 72602135.51 24240637.59 29081244.44 20281177.76 10228724.57 43193589.7 80530934.25 64949117.85 49477396.18 71985912.86 259502296.7 127016545.3 127433057.9 69599363.09 107375064.4 98379035.88 96531506.16 32560597.59 100595125.1 82837406.86 90436944.3 6871566.255 49733666.99 9649581.73 2511308.773 56301596.92 219509787.6 164060767.6 144644.0126 264256.0447 46916.72594 239800.3252 100284899.8 221525707.1 193759502.6 114998083.1
Azelaic acid 89050475.57 86717033.1 220261978 237899319 184216215.2 184902204.4 193972114.2 197395946.2 146893459.2 152617288.7 134057476.2 113081753.3 107098087.7 110477491.9 105643972.6 103774453.4 94337482.63 97172748.67 89551281.79 82805187.86 209953215.3 218445395.4 192799777.8 196556460.6 176193036.1 182590984.7 170445032 171502251.7 172399244.7 160719319.9 27335366.64 26789095.5 32578993.98 31935887.06 121828211.5 126123212 124648952.6 122380114.6
Palmitic acid 833825.6232 8018787.485 295417.4941 7638582.326 1019497.464 101595.2443 42262879.4 7958782.371 241796522.7 200968941.3 35490941.62 8528243.762 6133344.757 5070545.422 6044574.733 32650199.76 35994854.08 85048598.99 182487276.8 91152814.56 3973127.096 40116192.2 3139574.818 1681814.565 12720253.21 47959126.99 198264159.6 206633075.5 48586277.68 189794723.3 1538138.688 2217152.561 6333383.57 11649270.95 27082048.32 36244271.4 30026985.53 28853422.65
Succinylacetone 25140247.57 22777834.4 35077479.57 29299005.42 62515191.9 58575104.32 16754704.59 17200611.64 75434178.85 78620616.01 10668237.72 7930648.551 7696725.306 7457679.279 25173678.96 23008013.45 38602496.57 42871337.3 220318055.1 210296518.9 15941128.83 16839253.26 11870911.79 11614854.91 52468607.4 53721984.71 27513867.41 27930217.39 23359797.17 21955081.42 36614.46408 33307.47244 1552997.199 1374497.3 23478332.69 22881096.67 24653759.1 22900837.62
1-O-Phosphonopentitol 149245317.2 136002033.5 222540842.4 221939130 162583773.4 136174753.9 203678276.1 207998249.9 165966737.8 155017199.4 112299913.3 89992203.78 132555373.1 123152281.2 154827068.6 139597314.7 153836484.2 123922984.2 142452702.3 140715593 114053755.4 110594997.7 167996823.3 167816176 145251132.3 155537376.1 155280236.5 157962565.9 217664169.7 142837254.1 425750.4557 163909.0425 517050.6368 634449.4787 130667187.6 129852943.2 134564119.4 128941166.4
Guanosine 61646338.08 60806406.46 107012995.6 89133645.55 129679498 128774005.6 95405342.82 94451842.97 85342751.84 54419167.3 214097636.8 31540508.91 97092929.59 106301037 153600820.6 141487094.9 141548251.8 143793769.7 185622809.7 175269930.6 92424528.93 114121248.7 185328884.6 190408023.3 135497080.5 194089278.5 140651641.3 130264708.9 144826556.2 138452513.2 121204.6801 141724.3919 305368.356 220363.4045 117252222.3 141837412.1 125576312.7 122572115.1
9-Oxononanoic acid 13962763.37 15668058.61 17312897.85 19305791.11 36745482.74 32056516.29 15189385.38 15288920.23 27730691.25 47184343.53 23991720.49 11366766.88 14422614.94 16711914.83 17577389.36 17031285.41 28799145.52 17634044.19 42783130.99 24527396.91 60638360.75 40763892.64 167278270 172915955.6 173037677.5 179988645.4 55364080.78 51341715.24 88253777 91958591.29 12957283.31 10928413.08 10489797.68 14389814.42 40338737.43 38087612.11 46752422.55 37479029.76
(+)-[6]-Gingerol 94865386.87 87623912.97 100808798.9 183083836.6 104031553.8 103663929.9 94966832.24 96855776.86 96608759.19 94965766.6 85210756.59 81536398.07 83815299.59 84096281 107470185.8 105704061.7 91441465.16 88834733.13 83107792.66 82918345.98 85590687.13 89919578.69 92820320.02 89395457.33 80926443.51 84962322.44 89958522.63 94600997.8 75929240.15 91865831.02 86766145.45 79315413.13 80545303.53 76464819.02 86294912.24 92716961.42 94350365.18 86490378.13
2-Methyl-4-oxopentanedioic acid 13346240.16 17059641.87 60375948.72 56393472.59 67830307.85 69740290.36 46278139.6 45175777.59 36088195.6 43406502.92 54629442.96 29182114.06 29297978.29 28156196 37703267.51 34699184.74 53683030.42 53976238.43 55247534.2 47609313.68 54163561.96 56517007.31 123838017.9 133403059.5 179568790.1 176070177.7 132138797.7 132973873.7 139500288.7 128155926.7 299727.3628 285444.7219 403395.2089 173425.9723 44803254.97 48202983.05 51466449.88 43508785.89
3-Methylglutaric acid 37866999.56 24692351.65 52951655.89 63810607.8 74806266.33 77467226.09 52979065.86 36029920.32 56858709.03 55412290.66 53231550.67 53878214.72 45568061.09 46327198.75 62281952.38 87416020.68 88018524.71 103608928.8 116812313.8 113903957.8 65035036.63 68016218.2 90579462.73 112533223 172940057.8 175605162.9 124167241.2 114526470.1 107639505.3 142700587.9 3037762.095 2954506.597 3822408.29 3620228.277 70783437.73 80632576.56 79662275.74 71033386.62
Vitamin C 2245088.489 1887397.615 17105127.71 13013267.87 33629852.14 29860022.64 37190817.17 34559922.24 34183232.72 32949566.07 65102773.65 42587591.81 6459152.629 5811286.258 8247029.862 9362492.403 21943862.72 20914202.04 99831298.27 89035893.35 83000744.85 81409005.05 169335353.6 167004469.2 163713467.5 161613404.7 97130930.63 91734740.77 128112334.9 99257708.92 962196.7789 1019687.315 1069157.799 1110018.942 38148404.02 34158696 37694826.02 36996901.36
Adenylsuccinic acid 14589057.08 8882558.905 133713780.1 118341750.5 85601081.63 88690449.94 81954782.23 80604232.38 26764830.1 22595859.03 29279193.38 20571346.5 47549375.98 51549197.7 46209228.67 40846516.95 18473265.67 17265431.25 29288799.92 28314571.8 41125912.25 41543534.67 147654664.9 150852505.7 116920836 112102288.3 85605950.78 80316902.19 68514573.37 63679822.77 142665.7739 109906.9398 103905.9528 102609.4325 42092269.67 46778308.39 44963061.98 42947328.22
4-(Hydroxymethyl)benzenesulfonic acid 11643763.02 11146896.23 138275095.1 143018002.9 23211184.69 21445928.72 62207018.85 64644325.23 8001749.411 7857703.548 20008308.31 16424871.41 31624464.63 31818638.16 7617946.434 7194771.549 76546473.58 76975219.52 2827916.663 2859664.821 18098510.47 18446365.57 17985618.7 19060267.87 28935157.84 29038488.17 8533022.069 8053702.546 22271690.76 20183904.41 126467.2949 70026.83915 140930.7605 108683.5119 28429540.13 28728385.56 28144594.9 28635297.47
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid 863727.8685 916223.6011 8055062.828 9509058.467 9596940.511 9412566.512 9168510.517 9850212.8 3010982.489 3116768.314 7375977.884 5688613.667 4511581.413 4432080.99 4777187.758 4600154.247 4402340.098 4244614.399 570731.9843 581761.7267 5576652.694 5612184.945 142884874.9 131324738.2 17502114.98 16816700.77 7913730.194 8058669.168 121546954.3 106789394.9 35770.02487 35288.41584 37799.20754 36507.4168 16875765.37 18993382.98 17724619.18 17293725.87
NP-001134 55142175.88 57665968.53 57570154.8 142689316.9 59415424.9 59534029.91 56572063.75 59027758 54423780.17 57478387.07 50977596.86 46445719.28 42636171.57 57239417.3 62409475.09 56746525.55 60603618.98 55039745.4 55949069.78 56044853.81 52765228.74 49571005.43 40599494.61 56590866.08 54826248.36 52654836.18 55608606.13 53335322.09 54758804.5 55677478.83 63001895.93 62204623.27 59242484.8 54339607.88 56003872.49 61836644.64 55187415.54 58212137.57
6-Deoxy-D-arabino-hexos-2-ulose 12770096.53 12778118.58 18367162.88 2346860.189 36568995.75 35251837.36 9224711.854 9726713.981 69718871.42 65185827.92 20182478.41 20951836.21 10753537.74 11975764.68 38367873.93 39475593.63 31653519.02 32149158.34 103664443.3 7793682.29 48230184.01 47491126.36 79867989.06 81174048.96 142338254.8 144811133.6 79412906.41 86182315.47 115623614.4 112906501.7 631659.4954 594099.5208 716533.914 942222.9395 40104814.14 36000683.37 36493141.7 40112364.13
D-Glucose 6-phosphate 74549719.13 76492150.27 88243935.96 93455620.23 91916185.5 98023894.06 84952513.13 82302832.47 89484426.69 93970662.73 114207457.8 112580992.5 105186365.5 107726103.4 101564513.7 94936301.2 84872763.39 81522552.2 109054801.2 99447055.36 106139908.6 113598293.6 121265320.4 123433310.6 124594714.8 131028314.4 112476704.3 115421819.7 131759203.2 126558148.7 1120522.779 124443.8396 914113.491 1414792.137 99722049.99 97805847.73 92682465.74 101310143.1
Erythrose, 4-phosphate 68311869.11 69567164.59 81134284.05 91410824.61 84499092.43 92399691.18 77637127.06 76406445.63 83101621.9 88208648.52 102126729.5 97035975.47 92242024.57 94980517.21 89076101.65 81134462.32 69421497.38 66587229.2 92124461.66 89211884 103482972.2 104090661.8 113617120.5 120046238.6 118489679.2 123589185.7 102834476.9 106617400.3 128362333.4 121947569 255880.3838 68277.66537 641419.1454 63713.64054 88270905.42 88427183.31 83360115.18 89895598.41
d-Gluconic acid d-lactone 64168284.13 58745333.77 129545459.9 131329148.7 53989059.43 52784919.18 95691389.77 111977367.7 34468404.92 48811355.52 30532502.74 32918960.8 50152058.85 59235279.57 90271397.46 91499573.8 38845683.22 33370901.05 79792715.22 75799308.59 34038991.76 51251757.19 94198266.67 87285062.12 42245359.22 46091533.12 68244405.05 64597924.62 65391876.21 66236072.05 462199.6232 437498.59 414287.8185 370620.1967 51235956.89 43015296.7 49124911.34 48663982.46
his-asp 60879953.41 31812801.1 85506754.09 45632936.56 59770505.41 40064991.25 115782671.4 125594993.2 33184147.56 30153467.69 21372712.25 17387312.18 84361334.93 41203766.28 45651391.45 39816688.53 54840440.38 53713080.48 48909719.93 43757189.2 25323212.95 39296208.62 25373657.06 26147535.99 61449270.39 40943430.09 52423317.79 69560512.82 57664753.26 62889362.82 283630.5269 58048.09161 255710.3904 66480.48034 29167914.4 29367090.68 32983168.08 27741544.8
D-Xylonic acid 21387599.07 53074873.03 22327443.87 80324720.73 4241901.73 41060689.15 12838127.97 52007337.07 10827612.59 37236401.77 13665590.47 44443668.44 12017980.37 46155728.98 18349361.58 56866581.32 18810275.7 66338140.93 12173509.51 48808378.91 11278913.63 36564060.52 8462883.155 38819302.34 11973932.58 49013382.62 12891627.72 56367755.39 16440918.73 47828584.19 15974635.25 14685372.91 16995773.54 17940539.76 111204258.6 117670508.4 98430656.75 117599450.9
Prostaglandin E2 33719951.13 34919833.49 122218314 109304314 27411834.87 26665910.37 107354529 107116077.3 31114391.83 31897010.4 20612387.08 17274346.14 12479592.31 11261602.1 32905198.93 29680251.85 17969454.12 17733971.55 27811197.17 26856313.46 18251251 16777583.05 57787929.01 57228621.65 20541875.62 22056972.01 45114182.82 44423199.57 50603017.31 48936290.88 154083.133 110267.508 121205.1977 121429.5755 28952692.9 31289724.79 32731452.11 28638585.48
L-Glutathione oxidized 103390715.2 75875478.6 27628021.42 1801335.806 33542621.13 35934038.94 99828834.48 98556479.71 29562205.65 29164846.43 783345.0061 768322.1042 38783575 40679126.07 6418883.085 7036665.024 1385195.192 2002904.442 1498286.35 1742557.78 24467887.33 24379667.66 88504917.83 87528809.34 99278643.5 95840894.24 63617790.54 18192066.57 40313849.84 48350016.54 114007.8725 149530.3172 170175.1939 155626.9564 28124020.46 25828580.87 26375617.22 28260929.13
Imino(methyl)phenyl-lambda~4~-sulfane 2,4,6-trimethylbenzenesulfonic acid 438042.0438 381839.3576 382330.7832 457494.6546 9832807.405 10049987.05 354832.824 487209.4799 303149.7278 293010.564 472867.0103 375689.3956 911756.3493 1056019.533 480670.6971 456106.1729 947884.2952 800259.9744 520870.3948 512998.185 2912041.686 2799898.354 2510517.195 2718966.652 1936695.194 1903697.328 734351.2046 663030.804 119349615.9 111386312.1 143519.7335 37935.99828 183131.9238 44271.80784 8749597.09 8553799.654 8746837.661 8684327.385
Sulfosalicylic Acid 5182942.813 5117931.123 21195969.87 26248800.9 7329500.722 6640923.735 23243425.02 26959120.77 3414072.151 2359887.747 5434030.432 4778752.862 4682582.69 4394968.442 4528885.886 7443093.356 5386410.311 5509376.597 8751746.35 5643835.039 8633150.147 8337818.087 57203597.31 116760480.7 16539297.24 17856596.09 18571735.47 12783064.57 33311575.31 33499965.79 64585.66477 58648.20797 58968.62262 59107.2623 9298462.261 7965939.306 10023359.46 8591262.997
1,4-Bis(2-ethylhexyl) sulfosuccinate 7403656.707 6729262.074 28704272.98 20471128.35 7699257.835 6951499.806 9506207.721 13173220.17 9201248.854 6446562.488 11358521.78 8950939.025 15262506.55 14248391.91 13020801.02 11282626.44 16663401.42 15301300.95 135733403.3 88716958.41 33614711.75 28970768.95 21843358.58 22042797.22 19617030.9 17161619.63 9719914.26 9628269.354 14377968.85 13504845.89 277648.7669 223113.4129 299638.2427 351366.9409 10172222.5 7913063.628 13131669.55 8100825.933
4,5-dioxovaleric acid 4222269.683 4773382.087 12914698.1 9346199.493 20902555.1 21346615.06 7545031.954 7672082.078 4494745.06 9109370.776 20774430.5 4156962.134 19181219.25 19930729.72 3429165.207 4454387.842 35010452.18 35465967.38 3596400.783 4942756.885 15155007.4 15336648.38 5882168.427 13828132.02 112413557.1 88198911.26 55743485.82 57176920.17 70958741.6 6097807.363 1691110.665 1895516.69 78744.0815 1756130.762 28198469.88 28503373 28206885.12 3917506.974
Galacturonic acid 63311743.42 75110477.35 88739977.67 102025968.2 77346554.95 68363683 88743462.53 79348989.6 68791441.06 45380664.76 85859060.69 83376081.19 50965170.6 59226566.03 55847000.87 52629692.61 55526650.43 54221538.49 65212981.84 66626392.9 68804875.94 67183826.35 112460345.2 102867272.8 82408888.67 83201456.24 60902708.51 70318884.85 88048461.92 78008012.07 1803514.654 1713708.545 2744365.093 2470522.968 65570824.45 106479787 77565776.7 75656483.84
NP-016102 40895753.42 42037233.91 42411467.03 110036708.3 43881337.59 43670701.05 41186003.93 43137197.07 40445003.79 43140186.49 35264906.21 5714006.766 15164285.75 41213349.47 45346455.83 41479570.16 44213494.1 39254005.79 41566317.12 41389594.49 37950917.06 35632988.45 10454656.25 41200487.66 39738288.43 38615117.77 39695521.1 39396321.76 40827946 41405203.96 47960843.22 46617456.13 44856560.07 41156656.25 41559150.72 45373513.26 39437100.28 43610708.69
L-Histidine 27354955.65 28165068.93 37886958.58 54824880.7 58400158.43 60017330.59 61336842.97 68549888.57 39324962.81 52450371.41 84700321.26 103976073.5 31170220.26 29804073.38 50687026.76 36060882.88 69663374.45 64933553.3 70240716.1 76973811.52 42629433.28 40650721.39 82449835.58 97480508.12 62774452.15 82268317.29 70388784.56 42005752.28 89244719.29 50743114.92 154083.7326 1444978.292 1847677.082 206841.8928 51306107.69 47195844.23 48865360.1 50957503.37
2-Hydroxy-1,2-diphenylethyl hydrogen sulfate 103884.601 103708.9479 177079.7429 116813.6936 158395.3044 113504.8812 217325.6576 139609.1536 92952.76551 165726.6838 1291536.651 1029825.862 160401.1198 161439.1227 150781.231 140810.2101 153189.3777 119354.4137 131700.9708 191877.1131 25106992.87 24227600.4 27787215.96 25531388.32 108391443.3 107872427.3 37005920.18 35099507.93 28823950.48 25372139.73 127009.1629 140865.0898 91097.69391 70665.9525 8800151.655 9007504.195 9490815.028 8633988.935
Nonanoic acid 74307256.69 68629841.98 77501273.18 90664044.72 88432200.44 87862114.02 56986136.01 56833652.17 58395204.88 65897936.21 61916511.34 50473101.88 54720265.09 56491610.13 92738049.66 96099992.45 14638911.68 7665167.373 56243737.3 63488277.91 50966441.76 48742327.49 97502438.84 99907118.09 60266175.37 59578707 80668180.43 76066888.19 51022928.03 50816136.27 30151829.77 29140786.57 31403909.08 28282754.21 44378870.89 51039116.14 45393570.6 46658860.02
3-Methyladipic acid 22677485.42 19416478.9 40236300.28 33386913.33 23223131.3 18837448.57 23235264.35 20619056.85 20680196.01 25101521.82 18557223.95 23132385.82 15136403.69 15525666.67 22684172.12 24324109.66 16555682.97 14631728.08 23839257.43 23271452.37 35598601.63 43201865.28 57637390.99 62830456.58 93555181.03 90038340.4 68237478.87 58249281.53 48673803.82 45037363.98 1952755.127 1785049.221 4922657.473 2137325.169 24112416.03 25099073.42 25646172.23 23973431.65
N-Succinyl-L-diaminopimelic acid 2599037.101 176522.9127 3287831.781 3386330.207 34295835.07 22876339.14 2804544.432 2315806.613 3108378.443 2675878.401 32804879.86 23415946.54 44470721.26 32524373.05 37462897.16 34770131.47 45173448.23 38915731.78 85659451.3 75789419.13 5523614.025 5611748.547 7808668.648 7390188.182 10229697.41 11152845.01 11381117.38 7830406.03 6604285.527 5029360.123 66621.87761 83860.01702 63320.54778 47424.15424 20649824.93 24360966.07 21913718.94 21693940.03
D-Ribulose 5-phosphate 61022994.34 73976702.83 85083492.78 93130548.05 70143058.44 63974828.68 79523943.65 70192174.25 58334909.84 31695349.23 79328367.18 69620311.4 52183782.36 53816413.15 55119774.71 51527471.74 53612798.26 49472483.42 63200951.32 58627369.06 60022010.53 60872884.6 77173049.93 79512621.18 69150348.56 71006548.24 56933990.47 59650655.71 77680490.25 66334446.9 1307738.196 1476095.266 1927583.912 2793190.802 62601405 62824901 70074083.51 60349251.58
glyceraldehyde 3-phosphate 23826368.9 22709267.57 79763444.02 93365077.36 48064525.73 51237379.52 46367350.16 43118346.92 29141069.45 31064778.04 29675496.99 28702985.04 36892266.9 39043445.79 27109816.52 27430409.31 17057282.81 17885717.17 21161055.82 21413337.49 38122741.89 43342787.09 74286090.71 86321008.14 56077941.1 59999127.59 45151611.94 47114776.81 49391144.55 54641933.59 250344.2847 120619.275 465377.7087 258345.4855 26409501.21 35800086.82 34447673.28 28091791.27
1705476 9629776.624 10666200.71 15523555.8 12181676.76 21562017.01 18352704.69 9362536.974 9801715.04 20351681.27 17933699.09 26597276.49 22063618.69 9122607.259 8516141.249 22277377.59 21010192.48 29961862.39 26169919.19 21715690.63 3986892.151 34154055.87 36795632.57 51326405.41 41815087.9 57024364.32 86470261.4 65938611.76 60165901.09 58125521.75 58540442.63 106182.014 324972.0089 2298342.386 221859.0611 25644747.52 23687776.14 24764543.18 25212964.73
2,5-di-tert-Butylhydroquinone 26373572.42 27241728.71 34862249.31 83901553.09 39072533.42 37089838.5 35786678.14 33951435.15 28768611.02 29786302.87 27813579.77 4266016.216 27578820.12 30726188.49 39467240.62 36808197.16 24647245.33 25231937.09 30886426.11 32827746.23 26878141.82 6092749.698 4977320.461 32915846.18 29644781.01 28167074.73 32551132.85 33140552.67 33243205.99 29369119.76 10811782.18 22499436.97 17713595.44 17126682.46 22518767.07 32985877.26 23019255.56 25367531.66
1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol 1681863.356 4849957.255 30555126.38 27345043.17 32231597.36 45096314.88 83576591.23 73378658.48 1351246.371 524785.6584 12566370.41 773211.7851 2147832.405 4271018.951 14346246.14 12793508.3 13980514.54 19502938.44 13281919.37 8287302.189 2110155.304 1222378.631 79538247.42 48636537.52 27956418.09 28961014.59 19454180.66 11970610.71 7712206.935 2931613.347 263160.7696 1659390.857 1582920.082 616688.0966 4559099.247 12135266.35 5691290.496 7259750.297
(2R)-2,3-Dihydroxypropanoic acid 49742745.84 21599266.71 77012923.52 82336631.08 6024930.914 14880902.19 69886167.79 20057580.27 18704079.85 44731788.14 17126532.99 13135381.68 13006478.1 45958426.47 36456300.27 46680455.4 60102487.82 35872155.31 14823685.8 13822732.21 12158792.58 46143189.22 17202304.19 36684853.61 12829226.34 38850904.47 47322927.05 46078547.98 52334514.15 53516583.78 2612570.862 2197963.602 2945602.077 11556089.21 50714202.82 19550868.9 13711485.02 50714202.82
Adenosine 3'5'-cyclic monophosphate 26334142.86 26702404.75 23857406.13 26706049.05 38572080.16 38195369.22 47626492.27 47789878.41 29205727.17 28567942.99 77165702.32 57832945.82 82640626.39 77875472.62 75974341.49 72317238.94 49691141.09 50973514.1 60158234.6 61557944.6 34633880.88 35195227.27 63405796.84 63821016.36 54286513.51 54909569.59 53718807.67 50582679.4 54815742.5 53315020.36 71563.15317 67658.47812 69351.47284 68515.32751 41777916.79 43025696.44 43876635.3 41484792.37
5-Aminovaleric acid 38160138.61 48696904.63 52830034.35 46081617.66 41677988.4 40470738.08 34434551.03 34599192.21 12458110.42 13105866.34 49703024.26 44240303.58 26466218.11 26530071.25 33305433.6 38156807.49 35719365.31 50666508.23 55081880.58 32207180.99 12955774.09 52054256.6 54682257.73 55449883.38 51711419.51 76915421.53 34157438.7 35530012.71 46444803.67 73977393.37 517874.962 616038.3533 589783.9927 217107.4478 80420800.32 80734024.71 75458342.51 82233336.64
Ferulic acid 4-sulfate 2053738.102 2186371.581 8988170.464 9444862.38 5737001.407 5306499.555 5009414.698 5448656.651 2534797.605 2464897.331 4676186.73 3709589.335 2446130.88 2596713.934 3433846.535 3067127.31 2427814.451 2435611.992 377572.38 389152.1613 3939959.116 3845834.164 78059555.45 75047741.89 12542530.2 11942080.54 9599878.795 9008311.944 43977301.69 40632592.56 32009.96121 31480.7997 33399.4329 34325.03584 8879433.474 9341151.635 9242328.643 8902844.286
ophthalmic acid 9758319.868 10839436.31 7730808.5 8461538.087 11607742.59 14352538.25 15903569.78 15306039.45 15402412.4 16234889.5 5602345.234 6218226.172 11213238.98 11392776.73 7682618.687 5780809.189 2379806.134 2451322.34 15463230.8 16205129.91 8704293.876 12413596.5 58965532.69 61182940.77 77473032.83 80074819.78 25080036.81 24800626.42 28229677.42 24454082.18 49848.18079 51671.06731 54409.0705 56068.69868 13608309.03 12631407.97 14211156.35 13055694.32
2-Hydroxyphenylacetic acid 17879923.83 17506509.4 19914362.86 20645086.86 12711587.94 13630077.34 68837907.58 74374113.25 13783778.63 13811031.64 41869380.87 35142761.12 21303616.44 20910060.49 10728023.65 10851413.66 15867501.33 15941372.67 9768729.464 9849424.125 30176488.05 28407847.58 37124375.42 38614097.75 33482737.47 31992143.46 42768092.66 42054406.03 23546066.13 22180264.39 326059.1572 319246.5875 355589.9864 316538.2267 22642933.28 24754740.55 25002471.24 22567913.29
NP-018661 17248583.6 17986901.05 16722349.53 17510338.43 61807421.99 61403591.55 17268001.11 16432255.41 66800042.78 66664280.07 14450080.69 14168071.89 12710829.79 12636648.21 20975801.05 21309951.56 29963394.77 30427096.75 24212772.54 24359429.87 37914724.46 36803537.07 26897023.24 26582008.42 72981591.44 73101831.1 40276819.27 40520838.49 72174005.69 66142685.49 4813400.978 3499930.443 4910656.248 4869640.048 24640034.57 25006583.32 25719786.43 24402480.27
N-Acetyldemethylphosphinothricin tripeptide 13106536.86 14577854.4 24025104.64 24608939.13 56495511.84 52248339.56 39481643.87 41500794.17 19906261.98 18149964.28 47191768.38 48699790.43 37576405.42 35966059.35 45101854.23 45334174.19 34655523.93 33751090.78 55246968.01 65551507.54 31460707.4 22934376.26 74671728.94 72794625.92 72589961.43 62132412.13 20510145.91 41168682.69 43398903.89 42866402.81 328101.3889 197752.407 402771.8798 487650.8381 37053444.99 39360505.31 41019022.68 36696818.35
N-Methylglutamate 30309778.44 33198843.29 22453095.07 21787610.95 38251804.27 36683985.57 27121401.58 26861499.94 41020009.07 42757552.13 54675828.17 68090654.45 32553192.78 29768515.79 52477954.59 55897797.59 51151112.04 51594507.21 58157012.64 63636207.99 48927031.56 53118285.07 37792759.34 40865264.52 47725275.01 49609556.2 37335271.66 34211269.11 37681763.31 43306939.56 81144.99961 233694.6683 300959.6598 313645.4589 32667196.06 29204109.12 29674055.9 32691982.53
N-Acetylalanine 3850729.745 3049825.662 59593943.95 50909106.41 71560335.13 52572173.44 43605268.56 42797212.25 25166622.52 24443145.03 44133557.56 35710506.68 23595368.05 25718638.22 27967513.31 8397302.67 38340805 37777324.17 25165787.24 9482595.615 35006023.37 34263640.01 62545664.43 60718253.28 55005900.43 59210306.41 39683179.4 40723897.19 55276759.57 48769808.47 4666287.81 4210121.98 1350739.254 3252605.108 34368696.93 36348109.35 44015724.17 32740627.6
3,3-Dimethylglutaric acid 580089.2802 492722.3338 312162.7735 462428.2728 3085900.134 2989100.372 1845397.277 1690609.238 4327569.61 3446465.065 1099375.265 1026748.389 556765.6393 369839.2777 7425130.856 6771917.227 942669.9244 832551.1883 13439133.06 12982248.46 13327641.71 12132707.26 18153200.52 18109400.84 12451580.73 68898818.49 12525954.22 12718092.38 29980422.71 26806584.57 360267.6604 379551.9505 1777585.274 283588.7183 9023576.05 8060356.844 7293755.006 9113300.315
ANISURIC ACID 17735708.82 16767438.95 8975749.718 10384221.5 8589238.663 9495661.854 62539313.07 66333535.46 7864992.45 8739454.58 39205727.54 32440201.95 14951656.52 14708466.15 9132443.934 8615023.415 17435648.09 18086791.79 10840588.48 10396281.04 30818992.53 29151972.48 66933787.08 68603555.64 40870542.98 44054810.31 37255918.04 39177344.66 21732277.7 17641774.9 56957.35716 53548.49 109670.3435 89177.64771 21505438.17 22348864.62 21379878.18 21837859.04
3-tert-Butyladipic acid 16995769.95 16867195.31 31311946.31 34220600.91 31594753.43 32064842.9 26964509.82 26750594.28 23187480.13 27052464.44 25272480.55 22735663.85 19579212.22 20264319.33 18064335.19 17535730.99 16633690.1 17706661.79 26197337.83 21775099.17 48749633.99 47286065.09 35492207.84 46368657 60994829.04 48156715.1 31992268.9 31763104.01 43450232.21 40857749.59 3715507.766 3832677.024 4495763.334 3898315.562 23232876.4 24317901.3 26518843.3 22560045.45
a,a-Trehalose 7929527.97 7895652.039 28233117.9 24609464.81 15618085.19 18872964.43 15198552.6 15873147.13 5069470.318 4994419.658 17606151.33 17995201.96 7033653.839 5748382.226 14991768.77 14078983.8 10114185.14 8824611.698 9845415.082 9783321.625 36748453.97 31311677.11 53016520.86 61218563.26 19510886.51 19617567.66 22114441.44 23259297.49 17173562.55 17649417.69 522942.9944 512615.1468 644387.9871 524794.2359 16953806.16 18652617.11 18244109.88 17126057.38
Traumatic Acid 138871962.6 92324484.7 15186130.27 20763706.39 12818851.08 18824738.3 15708093.2 12989352.99 4945385.175 19424376 69086171.42 50206414.6 72000276.67 37971362.53 46479440.29 42576154.18 11980143.64 36454497.75 264280.5823 670126.0654 31885166.68 25347193.37 17245104.66 18461472.66 23846096.79 16096891.81 14336686.7 21001642.96 5072051.121 14505564.73 4080365.805 10011657.56 11291615.72 7335171.834 77078847.29 15401597.47 16590334.13 15627067.71
Salicylic acid 21989371.72 22640882.74 25066629.49 25605251.78 24019156.2 24654237.2 23806979.81 24249070.64 29264364.51 29279890.18 16992504.63 13930225.18 13906239.19 14480541.72 15639413.07 14314293.73 16997260.47 16820739.28 14871688.58 13814329.98 33027967.14 33574768.79 52037776.01 52352386.49 37105423.68 36905699.74 39813564.64 39965193.56 59399371.67 52193270.91 940008.9365 1011613.457 1152762.457 1014880.066 13397967.2 12906911.5 13201462.4 13302009.75
Hexitol 17176294.66 17020905.88 25707118.42 26748332.76 14823489.25 16221191.02 56156082 53612989.61 36144399.16 30819870.57 10881018.37 8672776.62 18432069.89 19190536.79 23194695.63 23470584.81 18269558.64 18985671.43 11328048.56 12053689.42 15895252.32 15839904.35 59552933.2 58050723.81 15734992.25 15918856.37 25094550.47 23605539.6 14620848.13 16191889.91 762468.5516 589456.9545 604979.826 653821.1419 20230165.66 19380641.78 17461014.44 20788585.27
Docosahexaenoic Acid 13407393.04 13055766.92 40119132.64 35267931.64 54910470.32 43680730 32182194.21 30292435.6 20518429.71 19994821.91 31947737.11 25262724.54 17529398.31 16074413.13 26408379.11 25162831.72 26107221.4 23228367.63 41667513.22 39390915.58 22096816.15 17619306.16 46672351.83 38888504.27 57677837.5 42116177.8 44267194.03 41249405.84 53692044.91 39387654.92 74108.40795 441967.4157 581279.8336 829713.0451 23374956.77 29420105.58 23652847.49 25290289.53
3-amino-2,3-dideoxy-scyllo-inosose 10396704.86 17363994.07 30271860.15 30750607.01 38447631.8 46466203 31830226.74 31565152.29 19975403.68 16535528.36 48630190.52 40578586.51 22006039.84 27899825.7 40930138.05 43755740.04 33670373.44 39867403.53 33209356.77 32345556.45 24748344.92 26839380.75 43358165.2 41576638.46 57158034.65 55153985.02 36065034.28 38029353.87 41911122.33 39822892.61 444236.3455 410510.6088 414647.3387 474752.5691 27275890.24 24767929.81 25909765.59 26904259.06
Succinyladenosine 12475491.36 11696211.09 44215475.45 47522662.17 33737772.19 32867205.37 32474467.08 34478185.42 15530877.21 15534175.86 27672816.22 22906455.68 23883577.68 23702264.4 31605969.43 29066849.47 17857657.18 18700258.44 34323742.17 34307449.14 20274485.89 19599989.99 57535608.68 55423912.7 41637438.1 42062846.25 25740521.41 26337219.11 37070175.07 32633389.11 353569.525 30830.65725 176415.1187 274832.2361 24315119.6 23458784.67 24209848.91 24045840.93
(+/-)-2-Hydroxyglutaric acid 15608548.71 15663589.45 22252572.62 32588047.49 16390572.9 19212861.13 22883233.95 28461060.1 18810774.75 18133130.7 22945137.59 13363086.48 10761498.93 17439056.25 10471700.26 11526741.14 14402480.52 13417439.62 19853080.85 15964246.96 23181055.92 21698953.25 59338687.06 39047296.75 42466623.1 28787645.04 15805829.94 21890811.82 27313541.28 25807824.99 1997871.669 1631823.106 2109290.484 1575015.47 17189909.15 23356645.87 14128024.51 20359529.68
6-Oxohexanoic acid 18456529.22 17832725.17 2976719.694 19995225.43 9389091.522 9419531.405 4705065.859 5921690.791 3347241.387 3822905.434 13704091.1 11146400.84 5581774.035 6989759.449 7569062.842 9833094.182 6447572.918 5490667.909 6810715.121 6638933.974 4975816.15 6942811.182 55700827.31 53447418.75 14539936.08 19395446.57 10665531.65 9743989.769 11253703.94 10329488.35 17679714.72 18121000.63 19018890.86 18309819.55 9922944.063 9506614.101 10214267.08 9682090.615
D-Gluconic acid 28521335 34083574.28 33709382.84 35038552.16 26359077.84 26290491.63 36993185.91 32770426.87 27243848.3 23001055.5 28777283.74 25877131.09 43145069.42 37134657 22185033.35 26192278.91 25479479.86 23189234.36 21331712.8 21530725.27 46025584.33 30236602.89 56296450.35 45820539.96 43457257.66 31434289.84 33872743.46 34773972.44 38459935.05 45049614.87 701631.7859 1916578.323 1952329.097 1308630.202 35261958.4 25732098.96 33525799.17 32287115.54
10-oxocapric acid 5774302.535 5333516.5 3687839.124 4630551.657 28749368.43 21163008.25 1390962.927 4264359.554 7446112.58 7951808.573 4613363.73 3253996.913 5835516.627 6247806.225 1664186.855 1666979.237 10260021.6 14218930.88 16462175.09 21173008.9 8853303.394 8708632.164 23397357.6 25381977.52 50758352.94 51677475.94 7501366.354 11159113.65 43015525.37 24493946.81 295687.45 3351040.977 3202874.257 2852319.808 15210843.76 18168572.49 12082409.95 17073313.04
γ-Glutamyl phosphate 22163112.49 14273002.09 21066231.45 19705737.93 24470475.47 21461327.19 15573687.37 13975202.95 24503648.01 24907778.06 37615904.1 42035998.9 15414666.37 19773901.53 23601338.94 19618495.75 28418507.68 28005973.43 35393613.08 34301508.31 27471670.79 25488203.55 29041210.4 28718587.51 27976881.2 28315498.72 25962324.99 23941799.09 24244703.58 26134997.6 66505.45368 62795.05632 86247.25198 56068.6947 47484875.46 36474668.47 40879852.81 46548422.44
3-Hydroxysebacic acid 3671310.67 3887167.359 4368649.046 4662069.729 5910290.621 5397412.347 3714858.916 3734547.876 11030505.31 11468908.3 1836070.884 1595874.502 2692315.932 2757991.982 2879577.601 2966977.142 3181537.356 3093085.528 5834093.431 5771305.75 14430922.98 15114795.94 24787814.82 23770333.52 50182956.7 50960061.39 10428994.91 10976312.05 24285879.94 22199268.89 104290.7661 133845.9637 221087.8484 211721.0391 7842417.259 7799320.132 7650176.283 7896054.082
6-Ketoprostaglandin F1a 17933616.48 17279146.89 32716339 31738493.11 19498659.4 18519472.66 49706317.03 49700212.09 22615570.91 22881960.15 15473571.22 12431116.56 11761813.26 11795997.44 22611762.2 21085512.16 16952509.59 16945203.19 13028181.15 12258927.54 12064430.71 12356433.5 23362064.85 23383917.54 9459292.344 9806087.699 31624448.9 30334334.17 34851967.99 30466007.12 62777.46843 52988.09526 68444.429 75283.60014 16686056.83 17640957.63 17429762.86 16755998.39
asp-asn 23542618.61 25453948.06 39105777.56 48572618.5 19387236.24 42982999.66 30432498.68 7506820.327 25666986.59 7508438.094 36298413.68 28871568.2 5988401.711 34092481.22 45773515.08 35743736.31 28748704.48 33198841.77 28500068.32 29393044.38 22323092.04 26075329.96 23722202.5 17251621.92 35011306.37 40408572.14 28134996.63 40887829.93 29133091.08 24476136.26 249824.764 346046.6094 372135.8218 164926.1763 27826220.39 31704003.79 35645956.59 25842286.12
(3E)-3-Octenedioic acid 11980596.31 13433373.58 4866581.49 4649357.21 7115806.26 6606430.309 5811882.375 6094406.372 17925442.8 20830806.16 6242960.834 4442194.852 6403234.785 5877553.387 14827802.49 15528131.4 7136779.307 7305624.155 18198364.77 20787179.91 20959935.14 20942276.74 34421682.3 32866581.64 45745216.32 48308379.49 30680642.85 31245188.98 25357665.54 21000274.78 2230559.883 1504569.981 2303034.043 2524772.322 13669172.51 14973251.08 13654361.64 14150212.79
N-(3-Carboxypropyl)glutamine 5136765.255 5943905.1 9133061.038 9899685.207 16382918.83 16260609.91 7180589.211 7213454.811 7947448.719 7961243.895 22948098.81 18804307.59 7935243.25 8537790.198 20185465.82 13148602.85 10716182.25 10951548.66 42115749.64 26106205.2 19680569.39 18530920.85 41533062.89 41493852.9 37243634.79 37350758.5 18588046.45 13828736.9 22598294.55 20072811.79 144064.2326 105856.8013 99588.19276 95432.3762 12187909.72 13879384.41 12582523.67 12758969.31
3,4-Dimethylbenzoic acid 12244216.64 12711815.97 34669141.55 30880278.15 29460672.41 29628198.73 26512116.12 25116187.27 19939580.29 18308642.38 15024879.02 14066119.27 9674902.987 9355325.305 17459435.58 16023930.44 27354477.68 26662727.93 45583673.98 44066745.53 14397242.88 13871873.51 12805342.27 14264472.71 19674645.55 18840703.86 24330971.1 23192402.22 17559677.31 15364199.19 646512.6874 644829.3609 695407.7259 622680.5289 14854021.53 17446965.65 14927762.62 15734361.93
N-Arachidonoyl taurine 12310564.88 10593072.7 24781388.33 24739961.25 34626218.27 30462066.86 19936822.69 18501705.18 14581588.74 13901386.87 26771956.54 19619567.74 12715089.32 11419872.47 28799947.4 26414175.91 30062257.2 29519160.18 48461012.94 43119400.95 13303504.07 11076048.49 28377751.73 23586013.13 35562977.05 33162429.97 27035245.1 28182194.04 32374587.92 31246778.76 145227.2486 130657.4802 157047.7381 150386.6958 18862810.61 18532644.51 20811095.24 17988579.04
Creatine 15330817.68 20113564.59 25957648.2 35174444.32 22591472.78 34070238.68 22252467.48 23954293.2 16029177.16 17617576.31 37575991.94 39917337.01 33632236.75 35481206.86 21778741.96 22150026.68 18367954.28 24056573.19 31429603.2 33521961.41 13211223.81 15593887.88 19760100.02 19032627.36 22997473.65 25772703.53 29556376.44 18440979.35 20600242.15 19046418.05 104934.4915 301381.9226 141022.0825 169121.3584 21990838.98 16721666.81 25335528.97 18942469.44
Monobutyl phthalate 8505363.557 8465412.209 44177651.15 42755117.53 20897580.76 20179422.1 14469291.82 14117398.79 8442859.737 8639063.289 12349618.31 10515045.37 15914927.42 15923563.93 18826268.22 17194950.94 20187387.29 20927628.85 12533359.55 13321229.94 37639249.56 36539894.14 21550054.57 21279447.8 18047284.62 18381392.89 12902934.13 13586106.36 17839024.25 16303341.21 2000339.488 4516235.759 2492220.572 2033967.052 14980133.16 16107416.54 15943957.77 15051529.72
2-(acetylamino)-4-(methylthio)butanoic acid 10172006.47 10477211.12 42051077.58 43691133.12 32368389.25 33137595.19 25644190.94 28249455.27 13052929.26 12412483.3 23436784.14 18797567.26 10474646.69 10036651.27 16272115.13 16614948.35 12716247.83 12390384.59 13742288.37 15958553.6 12580961.91 13393581.56 33000482.59 33362679.06 15086831.48 15322442.07 18884143.79 20645032.37 20934004.54 20835166.74 1036882.197 890768.8269 923017.2489 71988.01672 15862305.68 16297017.95 16245478.61 15881618.12
N-Isovalerylglycine 6569047.133 5935823.181 7663697.339 11548369.89 15150273.72 17228079.04 7872456.025 9209554.53 21446508.35 24004372.4 13583120.95 10890916.08 6697777.712 7086188.842 15219924.22 12412619.43 15525253.78 15314725.83 32656276.87 31010254.15 11285712.69 11833939.44 21254545.54 16981422.38 40389292.4 43302624.38 21792082.27 21722036.46 26175898.77 19424079.41 483946.5528 59342.34036 557717.1094 62058.93961 10786071.44 12043771.7 11804321.59 10900466.26
α-Isopropylmalate 2199773.713 2264505.661 2393896.009 2319110.897 1540866.942 1916886.015 2007745.448 1989558.228 1817021.012 1464558.482 12133682.41 9757549.421 1057607.907 1209227.339 3051113.811 2611368.612 3840602.843 3720316.65 2495546.685 2180964.583 10939165.01 10720125.65 23218532.06 23032249.42 42472973.54 42305604.43 30801288.85 32578379.72 18549980.8 18734907.67 1519487.095 1599486.77 1608968.278 1633566.212 6506140.745 6598809.225 6425398.36 6565171.285
DL-Lysine 11566438.4 12348171.24 12459215.56 12302820.03 26737679.51 22130817.87 17019034.98 18947461.61 9736467.948 10071477.97 42867788.66 34787423.78 15112255 9394401.985 17822214.12 17036589.97 20313303.13 25965062.44 25294507.26 24900419.61 16091481.69 16613839.79 31695160.45 27540004.5 30606280.6 31863376.51 22810865.9 20902424.14 28218676.43 23693786.94 126402.7784 139354.7935 132781.8421 169378.2432 21337398.96 18448728.66 19468556.32 20960445.84
DL-Alanine 24964757.14 23640908.18 33547706.5 35223449.01 36698263.6 33181501.77 34138369.9 39770051.09 18742120.48 18262634.39 35695143.72 34626067.08 24605096.35 26722938.77 37597248.62 30290845.47 30773799.29 28029719.2 22818245.62 24432187.35 24226470.85 23958306.21 42283446.59 30859149.68 33331479.17 31810828.89 30010808.73 27451340.36 34408682.11 26295445.34 148831.7613 141505.1632 1800547.387 1629685.816 28984213.1 27687952.76 31039192.61 27839973.65
3-Methylglutarate 2716955.362 2267532.575 3046216.483 2766601.989 5351502.534 5703037.959 2985707.297 3097222.307 1945232.117 2252738.438 2119753.423 1460043.521 1235995.912 1116507.322 5293320.596 4834218.372 4648490.595 6727989.001 7319687.551 7180886.773 9322666.118 9779808.49 18217089.09 16456357.86 41484430.68 41870013.66 15195324.51 17364030.83 16462260.1 15868020.26 1853850.049 2124755.979 2531972.283 2785615.205 5393177.184 6162690.773 6292644.226 5267555.491
D-Sedoheptulose 7-phosphate 13771773.15 13360569.61 21367412.65 24213659.52 21617693.26 23082342.47 17065325.83 17114197.19 20881557.3 21027898.47 25394393.46 23291804.26 13393426.66 13602003.59 19229213.85 16684970.77 14252966.79 15153200.62 25359490.91 23549739.95 27164579.55 26467329.89 35267920.46 34347011.65 39403553.24 38356204.54 25455681.87 27516697.65 36268155.83 32696256.65 110219.6161 54069.92024 128301.7038 194837.6607 22126614.2 19654313.69 19899379.94 21973894.57
4-Amino-4-deoxypentopyranose 1052380.11 1363017.06 1239545.02 799965.2282 851922.5149 541784.7474 629640.2984 578705.0261 405992.1288 518538.4016 630939.9979 541506.4692 768514.0245 597286.4222 614170.5638 653288.2136 1584228.547 1632463.037 548019.7926 494871.3529 708893.2364 565597.0967 1895555.389 2042646.218 608395.6912 564323.8177 646625.1703 596914.4277 35829124.17 34695093.54 787553.3039 666731.2049 1008283.73 568892.4215 4308778.028 3610238.511 3911040.172 4153644.694
Prostaglandin F3a 44749.14661 61367.66314 141945.904 85051.03487 1637789.15 1631689.611 389479.0232 305269.959 2792153.846 2865912.623 2109041.645 1739626.434 227189.0808 257566.0206 215032.7758 197662.3176 815913.1688 855403.1374 436185.8122 419610.1285 4435249.601 4523330.671 7668917.134 7355006.245 37496517.11 37308195.32 14156892.88 14234259.73 10516994.24 10146372.67 32122.03199 29476.93797 37727.5709 28498.6412 3939642.626 3930601.988 3983878.653 3921957.687
NP-018716 14514749.61 13779404.45 28218378.97 28973797.63 22520039.32 22826487.93 25031504.61 24904060.29 19585367.9 18407201.41 18329790.39 15267098.65 13274252.19 13289020.31 14901436.7 14491607.47 12698550.79 12898256.49 9616788.11 9337574.828 37705801.22 38500135.03 24004067.72 23990613.38 19422806.03 19597951.44 18578946.99 19094616.92 17312497.94 3142364.954 3899835.97 3950950.751 4668783.03 4473382.957 14950612.63 16111321.65 15288884.04 15249918.58
PHENYLBUTYRIC ACID 31350350.13 31961816.7 30095849.54 30011936.18 33072215.83 33181926.58 31612576.64 32751699.07 34411403.79 34352829.93 27686376.38 23071908.55 26027371.48 25108688.36 30781512.98 29205961.35 38245298.14 38326914.41 31240673.83 30043643.19 24482958.49 24856494.22 34789184.56 34221146.93 31770839.81 30954504.31 31057869.75 29895958.09 30904427.37 28266825.46 236964.265 1525862.727 1752476.572 1663846.87 4742206.24 5782759.806 6310146.387 4494052.519
5-Hydantoinpropionic acid 2951986.858 4785275.232 32670656.24 20412062.34 7565815.771 7023731.135 20411906.48 18376369.76 1266391.19 1350165.781 12484949.78 10111884.01 2488048.007 2001655.154 10471469.52 9612503.894 7566792.551 7729734.511 34771108.35 31224028.46 401168.3218 512216.0514 1528866.863 1526683.17 2101143.86 2025357.765 1209402.181 937870.1168 3430420.953 3018524.538 1929604.993 1935902.773 1863749.587 1854139.189 7899278.747 8120354.297 7909881.965 7970768.139
CAPSO 19222317.86 20829742.17 10466224.73 11440219.53 6049281.978 5908986.501 30721782.26 30861211.19 2607175.652 2786917.344 2898574.28 2458893.938 4660963.606 5234441.026 8949189.946 9123747.944 4883581.611 5882096.321 3353177.744 3675461.625 8787045.336 9422647.138 32669911.4 31468311.6 16055360.53 15523122.86 8979291.046 9020698.462 12245604.06 11112664.64 180830.9715 140174.7639 157459.8969 39070.40489 7261450.793 9056847.153 6945687.048 7962463.23
Avenein 1372953.098 1221578.19 980666.6896 1043437.07 478328.1076 399487.4224 1037900.034 1137246.153 428085.6353 390545.7175 920899.1873 897450.0068 497118.1414 577299.0839 466384.9088 511924.1291 1247296.799 1265972.222 239268.8367 292536.018 3987171.873 4427156.754 34196278.11 34118268 1442645.557 1454302.773 1137516.1 1300460.743 3892038.039 3273028.906 50629.92142 67787.49135 181814.7046 45555.878 2329067.507 2678407.234 2525469.709 2386166.717
Diacetyl 4890425.56 3585437.629 8650022.908 7497784.775 13264611.1 13875313.47 12140100.28 12390823.24 6224910.423 5573221.164 4869390.356 3447653.938 2709034.152 2712408.992 6053284.122 4985063.477 7446846.735 7578995.934 7119396.1 7025219.666 13157463.72 14380851.76 23564694.15 23764543.76 33791260.21 30671705.71 20417650.39 21912386.16 25208266.71 23227255.85 253114.6107 529946.3204 442542.0877 1310842.262 8509691.205 8770622.222 9442760.693 8273866.13
Flavin mononucleotide (FMN) 7557502.271 8017229.49 17793560.56 19272511.37 22761986.42 24423387.98 10482358.3 10643137.95 8977457.439 8800242.858 14306132.34 11151304.45 4774483.194 4863896.507 9271562.875 8761922.364 8906404.488 8547762.202 9314067.217 9148764.256 21164948.11 21670172.34 30772934.27 31338006.23 31549198.1 32042071.98 21587169.07 20786345.39 33103637.71 31206367.21 33289.85524 90885.66067 66387.95473 86203.57365 12442608.01 12439336.03 12442796.52 12441442.2
3-Oxooctanoic acid 1366956.962 1066529.742 1262694.786 1158504.156 12946806.64 14543195.6 1198024.932 1160619.319 3778885.701 3141656.649 1202454.401 168325.8429 2407428.974 1504822.75 11675107.21 11225711.54 4345183.925 5478590.755 4652914.668 3381475.469 3905461.441 3517674.322 4384263.742 5949617.94 31987438.95 30267485.11 4588993.567 3144987.854 29494560.87 27410696.59 11031996.12 10406699.3 11268161.83 11676548.29 4327328.761 5484214.813 5202028.939 4442316.207
Benzoic acid 15732199.39 20462270.08 17158907.34 22826530.78 40082460.47 36081986.3 9562641.137 28845234.94 45110431.41 35336711.97 30188267.69 23075571.42 14780731.61 10062205.48 20171853.64 9798432.011 30521159.5 46476891.79 17970092.28 53646452.33 5757009.787 14310554.21 16516315.86 13273967.16 29283536.91 1697283.401 43581705.22 39644671.16 22785638.98 39826899.13 3975903.231 3926025.616 9183537.274 11731878.21 12927438.94 12927438.94 7960219.349 19086067.53
3-(3,4-Dihydroxyphenyl)-2-(sulfooxy)propanoic acid 350113.2368 372099.4177 4242348.939 4075735.524 4376391.32 4657577.231 8402985.942 7546588.218 1078158.806 1087693.788 4388962.754 2840540.356 2790574.216 2855840.17 4188038.735 3228955.909 2624481.53 2861261.4 4603136.324 3698041.886 1581191.574 1780269.755 30893831.92 29875379.78 19264324.61 20349786.64 8132119.221 8934969.859 8187393.547 7486472.593 58701.44778 67252.39577 59455.24804 61125.38037 4189798.549 4256604.854 4863395.649 3981106.184
2-Keto-glutaramic acid 29069309.76 22415304.48 25875458.38 21510078.96 22340283.43 18435615.53 22320280.62 24290671.15 18675002.84 17004769.08 17803164.55 26602403.36 15538746.13 24000090.79 21067117.73 20346531.86 13882987.49 14841176.82 25045786.67 23399994.61 19991014.86 21522033.63 30560939.25 31198719.33 23209344.34 23092363.69 18962423.58 15952693.01 17416985.28 19414043.18 486185.1073 294013.9613 118570.661 118547.1627 25289082.56 16683852.13 20833654.31 23732586.45
Cholic acid 702549.3734 277983.7843 148726.608 211498.6528 161835.1993 546523.487 532888.5275 2888625.728 1306695.626 1134207.665 12303193.04 9853989.546 1867113.077 1744155.834 356458.6681 371993.8834 9551569.33 9331832.209 570486.8766 895379.7788 5523846.071 5675195.544 25564137.11 25235676.7 28449506.16 29001826.12 30316208.74 28264131.06 16594890.7 13622729.42 215448.2214 194623.1179 196759.7372 206299.8793 5710181.621 7392549.073 7261376.712 5781526.396
3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-on 6645820.743 8361736.075 4543725.494 5273224.86 6430763.937 7736746.788 1126784.4 9085493.43 6412677.838 6681129.402 2266388.288 1211132.871 10256900.69 7556693.513 5692768.757 1979309.983 5625661.765 6690033.394 2374586.319 1898536.551 17011614.19 8637025.782 6056030.885 3040901.734 13174088.64 18648867.71 2000118.484 1060024.257 2480982.95 23937832.48 1183913.74 1065265.68 853379.7709 721208.5238 9760659.729 10147897.31 9798282.218 1904933.846
L-Cysteinylglycine disulfide 9745103.511 8309895.255 11268668.71 12783263.21 14659119.43 10658714.64 9310457.661 7276076.475 11042929.67 9633111.365 18901812.36 17587707.64 16677129.63 12674214.56 17904820.17 16304393.7 21500426.34 20906730.28 26153883.19 23062424.37 19407559.75 14989165.89 10412022.59 9711870.989 12280877.51 9673122.71 10767445.03 9272011.023 8049610.381 9134303.739 480693.6495 280666.7475 346159.1589 307559.3385 12576494.41 12115562.22 13455822.53 12176264.16
Imidazolelactic acid 1729839.219 2327109.035 6232075.783 5734797.544 15360008.04 15541001.05 9206193.517 8350385.071 12498633.24 12083537.46 22393418.92 22733599.37 11454872.82 13967931.95 23535423.08 18525531.52 18477084.64 24608322.99 29455386.77 25029606.83 13042063.59 9986753.429 19375102.42 17730065.16 22161772.7 24531030.44 22621116.62 23314302.11 17307584.8 24589270.67 6637707.424 460677.3415 820828.8358 878745.2892 13020076.96 14164470.89 12611890.74 13552468.87
hydroxycitric acid 3112426.29 2693896.956 6602098.031 5477833.139 10532912.8 10071227.85 6091950.729 8439989.134 6469810.37 6467731.298 5629856.743 6016017.735 8698762.951 6606244.075 5669341.817 6823812.725 11946786.84 13801524.79 10774380.3 10523999.59 6502700.556 9313044.454 14847386.24 15682807.58 29724130.89 29801178.01 32228905.38 27517229.66 32666393.22 16596828.18 92942.10038 113445.8929 89299.92863 114889.5105 11204443.01 9358305.72 10822242.62 11003449.91
n-Butyl lactate 9804518.075 9940769.172 15274161.18 15409267.2 11367333.09 11866919.75 14228154.65 13876512.65 8744938.841 8926941.979 11626820.59 9288850.214 12347746.76 12820635.72 9965841.101 9081207.083 11600079.67 11444965.68 9113515.669 8902289.773 12926803.19 12565915.1 12224523.44 12482655.37 13355025.02 12325659.32 27212106.93 27180628.99 10173597.17 9392870.736 3562889.776 3006456.646 4373971.744 3557689.261 11235760.45 10382960.15 13423871.23 10264383.11
6-Hydroxycaproic acid 7701471.298 8708943.417 19094933.42 13784974.74 12479994.82 12658242.77 23044676.37 18680263.48 22330539.33 22332463.8 9507093.104 7946676.957 17178902.02 10450624.12 8624882.636 8198863.046 5698932.783 8498889.542 24366421.63 20694948.64 4945614.483 14402811.51 10181964.52 11573066.36 20644477.25 16174506.55 20956418.17 14815667.58 20868977.57 27189844.13 4613341.305 4124223.868 6599200.539 5963982.6 7987985.267 7470706.711 8049961.9 7789497.699
Ethyl 3-hydroxybutyrate 4644661.074 5180310.343 8430505.311 8176927.647 8106541.782 10845071.57 4922909.697 5126099.396 22084955.51 22071519.96 5563514.152 4666476.385 6734676.691 6657006.64 7340429.658 6196410.14 5315867.876 5931505.167 24065009.04 20424778.78 8426371.48 14604172.13 9368641.177 9701187.708 20602577.6 16130450.13 20754757.7 14662915.03 20582256.1 26797691.53 1965491.221 1819587.939 2746155.499 2681740.347 6867326.474 6699715.863 7093681.064 6732857.855
4-(octyloxy)benzoic acid 16685295.18 15600857.39 6037070.207 26361591.83 14098708.77 10588804.78 9139658.73 10638124.73 20830207.28 13964567.48 2827275.12 7117671.567 5794060.677 5868461.756 14973156.73 11161411.66 11868912.05 19519238.44 13206073.89 13398577.58 12242392.98 16412009.24 6606474.857 7606010.707 11170864.21 9410583.447 19118572.43 19686999.01 15038338.96 13759165.87 13085552.78 5497764.353 9730274.425 7028868.672 23691358.31 11524308.28 18353724.78 19567538.63
guaiacol sulfate 94884.08944 238435.8131 153503.5699 150335.8277 114317.3115 123550.5665 112965.9724 111081.2994 251898.9625 100581.1866 152059.0673 332849.6335 192741.0416 90470.1311 110364.8872 359399.0188 1011730.381 1173503.14 342039.7031 120680.5405 1965333.044 2516425.719 24505689.7 24787077.91 6216151.715 5933521.051 3697269.612 3574700.248 18600053.15 16611946.45 56756.67084 213302.402 56887.09617 202270.3167 2647748.249 2619366.865 2448674.706 2709595.443
Z-Maleylacetic acid 1248222.671 1207877.043 2108354.962 1451557.071 4226139.226 2472945.385 3465902.336 3477364.636 2194618.603 1990254.807 1367701.047 5259495.074 1830403.541 1082642.359 1928800.202 2088319.089 1635121.961 2429815.253 10321660.52 9104752.224 9789620.624 8218611.129 20834611.8 20067290.89 23903719.36 23803021.31 12753201.56 9803233.518 13809224.98 11671991.57 63721.82373 48415.27249 46691.77488 41766.96725 4978266.296 6228285.947 4666502.44 5542253.146
N-Tridecanoylglycine 24224162.46 24421721.11 13254124.7 11779023.44 23087326.75 24156623.19 2441567.622 2432209.662 18703171.42 18392445.7 3780689.275 3173760.747 1609071.364 1575089.748 4657083.934 4461891.556 4966677.547 4920113.736 5744014.348 5690480.088 3938250.449 4041486.176 22250851.98 22394299.98 4025972.327 4031942.808 21354471.97 21508980.31 2835918.259 2557984.705 300156.5678 324002.5988 447173.0116 397356.1133 5737387.717 5927901.011 6431841.626 5609077.603
N-Nonanoylglycine 23044211.46 23441290.75 15552334.66 19188709.38 22697678.49 23915052.07 8997382.952 9169355.97 18299429.7 18622088.08 9120973.929 8983975.725 8180003.632 7822591.7 12725917.4 13179173.5 11181274.97 11296946.37 15072769.44 14458536.26 12224765.77 11963973.89 18332109.41 18793770.87 10095931.42 11359355.88 17841010.54 17982226.6 9214068.655 8580999.904 4244444.365 4513132.05 5068560.791 4870758.78 10667266.66 10970091.89 10414093.08 10854109.36
Isovalerylglutamic acid 6580652.093 5708627.855 7812424.199 9970886.316 8018907.748 7427411.074 9396478.564 9507862.916 6480839.328 7513174.88 5380149.534 4220166.453 5788945.951 5611984.532 6733769.506 6642123.871 8921195.798 8731619.864 12217317.74 15953137.98 9088867.681 8407265.709 12752366.19 12048921.41 23614676.38 23689190.05 11153665.82 11476825.13 18576505.99 13225770.91 91155.07562 74770.24175 42028.92947 41259.2673 6768397.995 6647455.204 6962612.542 6663198.409
DL-4-Hydroxyphenyllactic acid 7052014.267 6614549.183 11985015.88 12733680.5 23367264.63 23624989.42 11679141.63 12025487.81 3953112.591 4055222.751 5049446.044 3900388.739 8418933.723 9332527.017 9037045.819 8722726.122 4620450.381 4735379.158 5692244.859 5810053.51 6263923.621 6379579.855 21673608.24 22087841.07 8764649.536 8424584.995 12627087.73 12865345.35 9873848.142 8770332.535 480781.4073 540104.5952 255156.5083 548279.8868 7313273.574 7305027.794 7385918.766 7284865.564
Hexanoic acid 10832788.68 11137618.13 20779181.29 23596947.45 14318060.32 13849625.21 17589519.11 21673642.08 11925542.15 11166844.27 14469445.22 17144827 12886150.2 16520191.23 18350733.08 17786941.73 16813383.87 22151733.17 13774035.06 18494239.34 16551769.25 12216653.16 16906244.08 17097518.37 19981914.52 20145071.53 18402850.63 17296965.31 15936840.87 14941015.74 9980401.241 9072399.528 9989879.549 7922096.363 17911958.37 15341627.67 17271929.06 17183730.91
Capryloylglycine 1384572.775 1383243.607 2143900.779 1735147.666 22553892.87 23074886.16 5541035.521 5787127.377 2038935.304 2572429.813 2612218.476 1981818.075 1381872.317 1333415.227 3666081.557 3282997.549 2023911.382 1649275.393 2508654.735 2008394.164 1585602.953 1558585.281 2527976.477 2465097.927 2968139.879 3144997.547 3640246.981 3121254.272 3874709.422 3219726.168 56963.57179 97642.20289 149795.5095 81221.13964 1826408.356 1830714.796 1887787.725 1808688.912
Cysteine-glutathione disulfide 12692531.56 9488059.739 7036022.142 6048601.136 4990624.043 11582052.22 6995218.74 8966331.917 15769300.76 13421990.62 1486432.629 1598263.071 6276152.119 6318959.39 2971200.349 3479176.099 2086261.568 2401112.224 1846788.53 2418772.564 16627394.11 11124749.81 9372093.804 18897710.9 19910365.35 17616257.36 10597432.88 17592551.94 10583495.03 9177899.74 55591.57768 66448.05913 96571.42297 122891.3423 8154341.338 4762039.063 5061075.288 9399984.723
porphobilinogen 5871342.37 5723588.044 10096504.08 8498449.365 8773108.854 8628629.588 12511505.58 12857990.83 10084229.91 9068387.273 6877160.397 9052730.737 11546131.45 12665398.7 14550862.91 11601088.21 10278432.7 9482486.454 18463043.07 18532591.82 7829280.036 7734739.127 18692663.26 17353041.37 13921873.43 18344010.51 12445674.95 15060244.02 15003422.64 12784477.02 137592.065 112576.0735 254681.0679 173416.9655 11378236.09 8848571.521 10270908.7 11361135.33
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 1314973.54 1331282.724 5821796.883 5861290.043 8053223.121 6278605.465 2020961.251 1656693.3 5655771.602 5644135.36 10816187.12 6787846.106 8482916.29 7953690.465 4417707.344 4185287.408 6986079.017 6676419.571 9297883.582 7600524.515 11652571.13 11237616.94 8393243.655 8822546.938 19777945.29 20017122.35 21290343.05 21361893.91 17424238.27 16771360.27 527196.4237 416535.272 586539.5466 173385.1181 6942858.637 6717527.486 8891313.293 6213572.418
Caprylic acid 11880409.99 13252839.01 15270565.8 15940319.03 17571051.5 15790413.91 10517486.14 10765183.26 11268347.01 13448074.24 11755665.31 9330915.413 11950481.68 12702482.28 3091950.105 20544392.26 13423233.22 11481055.94 9400630.891 12421631.99 12603672.23 14163488.92 17517609.53 15243307.4 13959502.9 2008300.916 15778986.34 2904265.926 14843692.08 13573941.03 8128921.47 8429891.197 8854986.805 8320989.009 11101237.51 11270425.63 13106035.88 10610929.75
Aminohippuric acid 5995537.958 5892204.982 5734156.96 5692128.787 5384038.913 5678180.247 10652923.91 10326422.13 2783338.743 2716406.637 8042530.765 6247613.438 5130537.541 5408086.388 5043786.163 4898333.929 4138163.717 4322653.624 7555799.073 7498405.59 5223541.313 4943970.137 19349413 19981654.21 9342241.351 8974619.177 9921510.652 9783118.969 7571129.241 6955324.591 43857.92825 77762.25879 167311.9254 113968.6408 5703145.922 5825355.096 6134107.521 5587330.42
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid 2134641.866 2025040.943 4447953.911 5363060.477 3271798.14 3360530.872 5796812.165 6409412.359 2252339.612 2443346.404 3061359.038 2280578.36 2648164.648 2501130.829 2069053.047 2002212.678 1396462.878 1483745.275 2748927.35 2681969.455 5292455.289 5128107.225 17666449.77 19243858.11 10487808.64 11161592.19 6172075.801 5782896.264 11091210.34 9830051.087 68348.188 65670.99809 69197.6364 69711.15184 3854858.415 3827416.5 3765490.424 3878338.759
4-Pyridoxic acid 382991.0767 392239.9441 12249822.46 17864888.36 187688.4215 1967881.767 165954.1798 3172408.372 166863.7975 277393.1486 228158.6887 340764.6972 498637.0961 181388.9668 764653.8013 1838274.481 4067867.784 450800.3538 7675280.655 378704.7891 875170.6069 593861.9142 730620.3008 1308940.308 721351.6689 5870879.602 284948.9832 2319579.199 465813.6717 10525780.27 112898.2932 255157.2666 240178.6577 68341.35191 4952074.414 4602322.507 427177.0197 4848066.436
8-Amino-7-oxononanoic acid 9066785.669 9977855.401 9064113.911 8755520.232 9629303.345 9357882.975 6971000.701 7081756.954 7499813.901 7056660.911 5743334.659 5045051.066 7051805.764 7706674.289 8246028.713 6685971.335 5860711.554 5953351.05 5163708.658 4966136.064 6557978.937 6592777.795 7518827.168 18517168.05 14470614.02 14837486.68 18015389.87 13121179.68 8095151.855 3717996.373 302402.7729 34331.66856 417762.6393 338192.796 5183844.003 5221277.103 5190288.729 5194474.455
D-4-PHOSPHOERYTHRONIC ACID 11158847.12 11853997.59 6720932.747 8713919.635 13163619.48 11412104.52 10859514.44 10996673.78 10218172.85 10798246.39 13558016.3 4923482.406 12413409.21 11748266.56 7383841.214 12385999.45 18665450.64 15936776.27 16996047.99 7338869.315 11874117.92 10783049.41 13430039.77 11925552.66 10963547.39 12170806.36 8638879.662 13835467.52 9534578.651 18662040.82 76138.72706 70888.27639 72456.33422 195892.8268 17005515.17 10636217.58 14415155.44 15774852.26
2,3,4,5-Tetrahydroxypentanal 9836281.311 9120832.644 13860848.42 11633156.54 14368754.59 12314134.51 12039523.63 10804894.9 10210149.64 8704008.3 13712516.32 14824594.8 8406580.289 8782324.81 13943095.72 12458888.94 7588769.716 9099350.996 13150542.54 10581349.19 11568152.13 10704416.14 14332299.11 18830119.52 14645216.22 13522256 10601128.87 9939796.868 15110974.21 15910924.47 280245.7378 978904.5484 274441.0756 279317.6279 10887011.32 11334816.39 10918325.8 11039095.24
cyclo-Dopa 5-O-glucoside 2883455.996 2964584.817 3227724.647 3335290.581 12192176.18 10488599.63 2733130.616 2962053.431 6880886.545 6397326.99 9875533.959 12506198.12 3342207.692 2960865.795 2932869.201 2911688.022 6291641.485 5957277.871 7382807.194 7922201.982 16792932.52 19473913.96 10685388.96 10471790.01 17223079.1 11385588.17 10251563.2 9656303.435 7204325.184 7093882.899 158508.7656 133846.5861 177375.4479 134115.9127 7865344.508 8051987.025 7935905.52 7914230.685
N-(tert-Butoxycarbonyl)-L-leucine 9281951.535 9248520.344 7806614.294 9027188.535 14132067.87 13906069.86 13408114.83 14623016.91 9824583.997 9897273.461 12814687.83 11332279.81 15645854.7 16671629.7 16499082.36 14828210.41 15561937.34 16032451.21 14925605 14429287.81 8197006.922 8226539.091 5341798.939 5550296.09 7870186.461 7267294.844 9199668.445 9172194.312 8736689.329 8658736.45 81371.72157 91656.74052 94398.3615 94154.52495 10030796.03 9412172.463 9601055.265 10001408.77
2374 935957.2699 1034602.865 1394040.34 1247345.54 1545079.796 1652772.713 458414.9785 745579.9726 2124317.644 2150232.312 804032.8019 573296.4689 600088.3862 620476.1832 853408.8673 622678.8561 1205301.802 1373053.323 3189411.363 3222808.065 2589519.624 2470285.142 7320379.417 7202333.474 17328843.23 17468213.2 3908740.826 3998050.788 16006394.72 10904116.14 112895.7948 67217.43977 109180.1185 168365.4417 2247604.321 2315574.541 2152109.545 2304093.586
4-Toluic acid 2228910.227 2501139.528 6217757.405 7197282.333 3442141.344 3675796.927 14068037.86 14015666.27 5017079.025 4858916.498 5024027.59 4346962.141 3515447.287 3392424.462 2184277.714 1875076.933 10012538.39 10499289.24 2216419.669 2121480.682 5374159.272 5554845.116 16792794.42 15843526.74 6518327.845 5940671.672 17294803.66 17391254.89 3970719.963 3441332.877 197337.8458 1037509.561 1078632.65 1203177.782 5042111.201 5093838.085 5069541.69 5048490.398
Decanoic acid 11425369.18 12132632.83 14077661.54 17248310.12 14396558.7 13879217.64 13665899.07 13226616.48 13463774.42 13179472.14 9145125.589 9667333.175 9954181.456 10941187.17 12422251.8 12643800.24 12571958.75 12109446.8 11098079.01 11911829.29 10848084.78 2860815.782 17044510.6 15314541.67 14110064.64 13427599.52 14775457.75 14167098.94 13477049.67 12449730.9 2951676.178 3366030.92 4059849.307 3376952.635 7302683.644 7658089.35 7687695.331 7294941.355
IpA 69547.39301 65703.83393 1098812.816 1000337.963 445425.9342 405401.7478 61563.85194 252285.672 276712.2673 301787.6825 639960.8445 430079.1676 1724677.966 1714635.309 998414.2586 1003087.172 1739406.816 1822743.554 2988941.443 2835839.684 7409919.376 7899735.278 17127904.39 17299365.56 7886525.604 7639943.302 9678417.233 9478470.3 11359487.24 10262461.41 58835.45185 108041.743 52714.32329 114049.5366 2690031.684 2949834.253 2893699.346 2713001.426
2-Ethylglutaric acid 4943135.069 4613074.558 1786617.741 2219046.968 1967698.278 4003222.797 1972007.067 1654819.954 4797691.526 1883144.205 1506943.036 5190783.07 1582699.01 1697317.259 8038799.23 9607817.86 4340906.635 4025646.367 5130247.219 5647192.185 6552733.503 2202200.969 7775132.809 2274037.888 2655942.494 17096289.53 2228867.393 11170767.59 9723866.77 10992149.64 1825319.051 2027713.396 2283503.576 2429516.565 5673934.532 5142126.401 6079678.099 5352136.592
cis-5,8,11,14,17-Eicosapentaenoic acid 1343356.863 1297395.58 4164668.562 3684528.635 5338449.92 4918375.419 2183248.329 2225432.789 2202713.053 1969773.322 3252056.132 2343686.149 2132014.277 2087561.856 3268767.575 3026032.739 3013194.075 2791653.91 7578021.748 6554607.101 4315557.062 3801395.591 16094699.62 13448910.97 16765308.94 14659301.52 4458187.946 13262270.75 14582125.76 12129611.44 12989.98969 44790.98965 42228.56347 50719.34424 4142969.47 5302564.171 4673516.64 4384799.762
Dodecanedioic acid 7954256.397 7549561.856 9642976.18 10240828.53 10508203.56 10369376.84 7813081.005 7645471.717 8336807.528 8069201.562 9201352.349 7905857.688 6500290.27 6877790.348 6444374.609 6035641.863 6217448.458 6607302.02 9385735.921 9132812.092 17186539.63 17550198.08 12899286.03 13107362.93 11523646.19 10752278.7 11516975.32 10884562.54 11048486.93 10846203.38 1226835.372 1339642.66 1535275.073 1323729.482 7480834.965 7935993.073 7949015.237 7500087.282
Glu-Glu 6113327.986 8095676.604 6396883.417 5704794.115 8050759.716 6289274.279 4272608.936 3018983.575 4131141.75 4850265.886 3270579.19 4806599.932 9602980.427 5586275.986 4206593.443 3878451.677 7932930.805 3234352.384 13856583.2 13391416.77 4583221.828 5047348.265 7390486.744 5760626.745 3389484.193 5672398.109 3447744.391 5449352.6 5022252.687 3487680.589 72291.47291 138839.0662 73075.54095 75887.7207 10352918.47 16297227.8 16534160.91 9827012.559
DL-Mevalonic acid 6644796.427 5518909.013 3839021.203 4790169.149 6626780.189 5008121.513 5657368.457 5428431.879 4412309.567 1823253.582 3158048.836 2706863.182 1718446.022 1702245.176 5253965.154 4901710.027 3292976.966 3530246.441 3434847.297 3793414.245 3215227.889 4260239.541 9038736.128 17451465.01 4696419.475 4758781.586 3629267.723 3815170.725 5498279.378 4671941.117 327247.1789 327725.5917 332050.9077 438928.945 3204872.74 3603868.621 3485440.02 3268242.213
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate 547132.7417 522123.2914 949338.6902 961758.822 2293101.111 2402284.325 13837830.81 14462898.77 6766895.266 5757083.925 14514784.41 10364337.99 3231954.435 3649472.866 9078453.087 8183389.421 2888304.089 3083758.354 2684682.372 2407299.141 8198591.941 8348716.979 7261793.797 7422147.81 16543646.13 16664792.36 8312852.609 6862438.457 14966183.48 14154488.36 41805.13942 32159.85934 69761.42149 36343.45568 6550296.574 6642218.385 6621797.562 6554005.318
Aceglutamide 9384089.619 8799288.004 10452458.21 8979150.216 9247781.856 7839203.542 12136982.74 11327180.02 7442810.496 6103695.48 13881743.62 14896570.03 6810735.984 6111191.327 10449660.12 9700884.011 8192852.763 5243672.016 14434582.86 11485146.5 10369301.37 11877149.89 13090257.96 13829871.84 10620847.87 16510758.57 11736758.93 12239232.96 16055990.06 11890182.45 194514.4553 55837.77172 54449.73609 125661.8893 13653895.89 14057185.06 11576597.1 14555796.38
8-Iso-15-keto-prostaglandin-F2ß 63103.30266 62443.77201 137263.5471 99032.89112 198226.2591 120377.7517 107801.2195 75978.98518 303166.3195 350702.1928 326622.6731 234420.7226 151531.8699 81975.76349 90893.85331 95124.43865 115631.1835 152889.6434 111798.0096 107298.125 2006654.539 2296832.187 4104352.317 3787632.173 16020491.41 16353086.43 8547035.49 8936032.779 3139491.718 3104255.615 45716.4641 41665.49203 42770.35621 43520.36667 1584287.56 1886122.408 1715841.366 1641543.182
4-IMIDAZOLEPYRAVIC ACID 2602471.682 1856596.394 7908888.91 7358902.469 13508929.4 10883600.76 7818610.33 7542969.667 6772853.372 8124644.852 7665849.281 8641697.43 5040971.725 5753437.099 11863192.97 8554661.61 12386147.45 12466202.51 13155399.27 13803336.93 7379375.754 6057518.897 14109579.24 14391909.73 16232013.48 14806771.96 10367765.37 10171049.69 13122729.37 11088668.6 747791.0493 321250.6439 687058.3648 986155.3635 8216012.473 5992673.217 7781276.709 7601875.742
N-feruloylglycine 6643991.562 6621462.12 1194351.612 1306495.38 12692695.59 12210543.71 15882106.54 16035173.65 2809663.793 2870371.782 4986164.001 4117357.582 1914348.484 2090338.902 3802724.235 3547782.144 3372874.801 3262027.43 7692082.719 7540769.764 3850989.121 4039452.916 8399961.948 8314878.683 2156081.723 2207095.474 942041.4453 857862.8407 5335779.334 4395348.708 321763.0403 358090.0782 270725.6991 250691.4302 4088334.982 3298811.528 3763385.294 3921243.965
Prostaglandin K1 130643.4864 197686.9944 166767.2922 148384.1431 149366.0219 142028.2274 153495.1248 148744.8002 115905.3654 126796.5341 193091.741 154802.9876 201451.4698 343874.9801 188796.0966 176272.5359 147235.1116 148923.8967 164149.848 169580.9227 1134204.643 986143.1016 2259316.149 1665855.705 15995971.2 4348385.176 8484852.455 8866359.641 1718966.627 1614273.294 87481.77281 72656.74427 80089.65665 87961.63323 669275.7601 527572.3655 740361.6506 596109.191
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 2951266.353 216661.4965 10059991.09 9275401.705 15948098.47 15326463.87 12461748.93 12239044.29 4315377.918 4110268.251 7944778.558 5953708.094 5222470.908 5707300.787 13014605.45 10943551.28 10161277.26 10409812.61 9325465.455 8262505.659 5340639.579 5045759.744 12231829.66 11615848.41 10868559.56 10883789.05 7350476.448 6923497.758 11034814.26 10228534.46 39324.27562 91959.41493 62433.86161 68056.20478 7440041.788 6984287.666 7738546.95 7181821.834
asn-val 89007.12131 88658.52803 10928870.95 9030049.257 13265269.57 13839996.49 6312902.015 6319345.114 3297300.001 3125058.673 16660777.02 13091100.84 12415361.35 12111135.2 5373968.835 5800798.59 5438333.935 4731816.401 13397740.61 11770096.94 4590375.45 4355477.009 11622209.53 10905316.45 5608755.543 5401659.831 6184680.032 6522927.43 7215236.775 6605391.714 57083.09148 49173.74327 49211.50368 47011.38426 7083850.29 6990438.252 7027348.944 7067253.667
Docosapentaenoic acid 2363929.094 2251879.656 6168834.452 6595063.999 6274753.134 6424942.728 4021698.487 3701118.697 2935509.427 3642351.332 2718314.502 2372511.636 3115449.199 2060447.387 4033068.761 3512093.868 2553465.529 3613970.016 9223430.948 7589990.988 4285107.584 3927901.114 12570125.58 9671952.551 14792553.88 11966658.98 16656096.85 11557997.13 15103691.95 12350789.44 46122.38878 130964.871 105635.1591 115052.8997 4158627.738 5971600.06 5451835.54 4201316.481
phosphopantothenic acid 1671402.901 1652087.982 4641536.82 4883739.942 14131907.45 15448752.92 6524471.741 6830930.535 8153323.943 7624403.931 6476288.922 4714003.024 2200799.503 2138390.828 4770921.455 3381586.182 9973567.709 9533433.105 9609109.792 8763812.685 4898876.348 4774032.055 8146482.226 8353550.003 15001295.93 15151698.35 8085158.884 8289301.56 10265239.32 9175114.917 29290.80393 30663.7539 29503.78202 46395.62755 5510136.619 5183520.475 5763001.843 5311077.165
2-(Acetylamino)hexanoic acid 4298338.193 4085159.698 8684712.434 9049911.421 15378327.56 15288122.56 6774368.43 6869074.779 4643098.197 4397267.825 9832958.494 8660464.073 6726891.327 6517625.011 6263837.568 5899470.475 4079655.441 4033914.692 6096821.482 5648786.917 5488825.959 5858570.513 14499815.32 14637037.87 11130298.62 11121257.25 7485981.108 7360818.013 8130122.301 7744324.171 198374.529 173419.862 29447.89878 191416.3684 6356698.617 6131144.375 6374255.587 6271794.631
N-Acetylleucylleucine 51267.69317 68134.56368 87986.18164 90420.38781 122556.3452 165697.3141 63456.32577 90358.74523 61636.79137 102408.036 85280.20264 81683.04142 61271.77617 76207.59524 163122.329 150584.2538 189128.6057 195542.4537 117899.3994 100076.7252 272945.3149 235388.6004 91116.91255 111892.6684 272029.6785 297999.6808 79142.99459 80235.64796 14888983.19 14151897.91 213349.1033 232296.4624 208618.5525 187840.5139 1306555.773 1402783.066 1325806.167 1333874.772
3-Phenyllactic acid 1921416.793 2069393.389 7734638.194 8096204.417 11489057.97 9030220.538 8935311.176 9922494.417 2647087.601 2845413.027 4753317.031 3871635.553 1484143.392 1474037.443 1768727.163 1495971.26 2434992.474 2592804.259 2066025.754 2016979.21 4457616.851 3594636.772 14739599.01 15081851.27 11276248.81 11589931.06 7545922.602 7016137.907 3644028.863 3520302.041 283316.6032 229330.2431 265565.5 288557.0922 3518528.526 3793751.251 3654577.371 3567193.292
Bergenin 1455216.295 1520906.441 182963.5875 247579.8517 119644.9835 126209.4143 439730.9911 400249.1724 295674.631 549532.0896 118812.1875 285639.6416 675878.5039 74231.98347 526445.8049 316463.3658 102114.2716 118321.4148 465305.918 1354481.494 1916428.329 2469047.133 11675716.79 8507680.634 155240.1932 160520.2484 160484.1599 196033.6691 151358.4462 207872.9782 29193.14068 32239.10914 39465.61022 51345.85971 100509.1745 1172390.05 1755154.827 1075001.56
cis-4-Decenedioic acid 304043.3689 513264.7733 420265.0402 292079.674 1146221.569 1005360.79 952360.4552 993226.9714 2177483.061 1683072.857 1754987.2 450078.6343 336845.6047 444644.7534 996649.1714 755115.3235 929511.3194 873225.4295 3212925.61 3320162.401 13210676.7 1649041.64 2565773.39 1575316.098 5663652.565 5590155.187 2539410.554 2404053.025 3489122.292 2974399.897 661898.5339 557295.8433 911880.2772 1005738.298 944373.9449 1006392.277 1231529.908 835824.2398
3-Methylazelaic acid 215489.2915 263969.2005 571815.8785 690592.4755 591009.983 436689.3451 582244.0755 642737.8645 1129528.196 988164.4531 609973.8593 484104.312 350585.3395 183768.5313 831919.5763 915885.8551 431425.2007 519189.5564 1103186.441 926300.4915 2172277.374 1925406.864 2332573.686 2153187.895 13117731.75 14497182.75 7108799.797 6577562.765 6697004.386 5166099.402 479877.0815 543507.5402 614751.3341 642060.1608 1443557.007 1796275.713 1783567.256 1441366.32
D-Xylulosonic acid 2188491.072 3114558.051 2672278.576 1654276.001 3698239.061 6164976.37 5559147.42 4180776.479 5918570.557 6669818.72 7355544.005 7754938.977 3660937.991 2904830.422 8695866.676 4253278.293 6715272.812 6139496.557 2851785.872 8513205.56 8922909.88 10115867.05 8061217.042 14468481.28 4899518.925 9210093.373 7832431.577 5884654.532 9452254.867 13386692.69 110153.0822 212818.4561 352150.8914 805398.4986 8504739.143 7208811.738 9759476.434 7636105.325
(4R)-5-Hydroxy-L-leucine 3093207.329 2963154.344 9538318.531 11286255.09 6447653.594 6560384.926 6213935.725 6035920.18 5222600.787 5036037.561 11411809.74 10359917.66 4450179.312 4620692.371 7334019.76 6524200.6 7081650.738 7283653.618 8431638.636 8112796.298 4785377.696 4888448.08 13539443.77 13846858.83 10223996.23 10126753.99 9656989.014 9880690.95 8269809.29 7470919.652 58393.80482 54015.25164 90915.26052 74972.47139 6076281.703 6181665.118 6249615.088 6048332.784
gamma-Glutamyl-N~5~-acetylornithine 1888932.462 1918578.767 4282735.452 4595153.783 5937124.749 5887261.47 3546614.218 3201595.54 3581271.777 3178964.945 7074140.384 5639497.463 4097122.597 4257653.989 6867521.227 6599652.315 6346831.661 6038032.129 8234163.924 8424356.363 6195403.647 5964293.88 11761609.2 12674607.94 13871594.62 11201794.3 9882746.069 10018980.13 8651404.303 9725986.823 108073.4397 101712.8727 101643.0532 99845.12171 6057047.2 5870457.398 5780393.019 6075187.484
LT9970000 6431584.855 6307117.639 6324268.873 14219172.11 6209540.197 6050330.207 7831286.782 8435160.029 6108033.042 6610377.655 5590826.544 5383095.001 6645375.759 6735429.605 6737249.528 6518329.931 7454075.74 7642372.67 9393287.332 8962918.49 5213315.539 4712820.967 6124424.097 6970990.876 7718285.744 7640525.046 6695739.2 7397250.552 8717883.64 8241266.333 3364351.923 4334561.122 4234828.919 4647039.545 4367435.548 4728224.407 4007765.998 4600994.783
Resolvin E1 55038.08401 57919.06185 72741.19597 90829.61646 101506.084 71810.82326 98218.17903 63097.59599 155812.3796 158970.8511 133258.8032 121569.0878 63149.65431 65487.01876 74251.42917 67271.60796 113426.9059 181989.5228 67560.68244 101959.299 1685331.079 1806637.345 8104302.172 9062506.528 13713949.8 13522895.48 5766725.183 6188111.627 3827299.76 3489547.121 46248.14996 39910.95418 39005.45048 40104.02381 1669076.71 1479016.832 1639255.205 1610133.27
2-Hydroxyhippuric acid 499767.7747 509712.6955 666616.69 682168.6742 912960.1884 945411.0037 1115991.883 1190229.312 1846649.191 1753412.699 859737.8331 814886.9494 788231.51 857217.0266 579977.359 532421.4264 811078.8761 770003.6704 346520.9102 520761.762 3576508.289 3436247.111 13074182.21 12242590.61 7221338.482 6698642.123 4764980.577 5101606.229 10160501.92 9133125.457 49531.51445 40421.02106 30582.31183 42111.50712 1977716.939 1998589.87 1953018.428 1993316.428
asp-ile 3745362.079 3267318.114 4399626.422 5897242.311 4824347.667 3342503.548 2263237.211 2321027.763 2270180.369 2378677.893 5147721.055 5324491.197 3097756.064 3508011.341 2563966.692 3417748.932 1786187.995 1912179.023 4550794.622 5087586.935 3249962.888 3298805.447 12616226.76 9310198.58 10598261.23 8835484.467 4479549.541 4780722.26 4923933.53 4451052.754 105564.3606 91392.12344 93587.19691 86757.29224 3814334.283 4132266.664 3786252.357 3936423.852
MFCD12546417 428371.6075 259857.0349 1370698.82 1939575.73 1745851.6 1480452.046 3071831.865 2842415.764 3809404.238 4708909.64 239210.4749 226054.4553 127073.5658 134440.375 477291.9183 529486.8496 906462.8429 1096315.84 162525.1236 161239.6398 1889700.504 1772344.94 5792347.843 5485227.642 5997204.592 6048604.877 2185834.01 2236663.848 10781400.3 9997684.882 131066.8328 51129.17882 47917.45616 43676.64661 1190759.113 1981865.013 1956061.395 1297152.6
(2S)-2-Amino-8-oxodecanoic acid 5044320.752 1433957.919 2446891.532 2863699.603 4179566.809 2641580.07 3763985.644 3499846.482 982987.5451 916206.5037 3758521.623 3331953.86 14937464.05 14631054.45 4192003.488 3711424.316 2316323.454 489180.0919 9126902.578 9044501.985 2041090.387 3236367.303 1162237.529 1191481.471 384552.0122 210021.0326 959583.993 899207.1559 831054.1106 745874.7837 103762.5143 78515.13085 43614.37183 35767.59165 3948600.994 2749623.177 2087876.5 3606346.047
1-nonanoic acid 2644703.895 2754264.325 1664216.575 1247771.005 3036322.686 2807757.487 2916718.338 3171049.53 4128689.045 3503712.807 848917.4616 585589.4634 1649827.349 1665598.697 3004166.796 120844.6692 2666063.625 2791450.991 5961908.967 5448371.961 1315991.803 1214402.618 8437342.338 8937836.819 10919574.84 11918460.08 1663793.345 1708209.011 7576576.008 7058275.891 2668114.105 65362.93019 2960700.972 3075700.549 2463795.115 2558650.417 2589782.436 2447582.909
5-Hydroxyvalproic acid 1610923.774 1599265.216 1222114.677 2090450.749 2232980.258 2063386.605 1318768.356 1463834.475 3241914.613 4503262.554 1507772.52 872439.5919 1155047.37 987110.0899 1369994.634 1348255.364 2494080.231 2650836.603 3411165.58 3446981.956 5893780.636 5817023.585 4480115.791 6017145.871 11629763.03 11216098.31 2845714.835 4262110.047 10519714.79 9089405.818 878256.3633 917721.756 1468168.939 1159458.689 2814474.346 2662840.883 3311158.433 2603820.306
ent-Prostaglandin F2a 4927713.866 4884989.744 9741890.29 9253014.258 6525889.057 6337229.661 11658533.78 11473084.03 5865980.946 5671760.984 5738234.864 4310848.932 3385188.468 3317413.167 7228147.348 6895098.937 4280757.215 4178488.052 6793838.879 6760174.354 3538800.941 3516592.887 6375469.614 6057072.792 3809576.159 3630249.293 6370237.386 6449461.23 9721156.025 9098010.565 51156.85705 36519.12595 40801.22958 44752.3537 4798394.628 5042332.36 5198684.343 4751498.873
Ne-Acetyllysine 2917278.919 2600599.782 2538549.149 2564187.495 8342548.788 10505038.11 3645263.967 3328742.604 2308112.48 2435239.505 11058931.3 10967890.42 3893001.676 6540381.295 6128346.033 5707414.482 7472273.106 7272315.342 6972622.127 9971424.526 4699097.252 5552355.105 7403382.231 7122018.219 10370979.3 11659971.47 6615460.367 8682514.955 7867668.536 7676497.741 68445.83104 58380.0401 63583.67312 71702.29692 7356444.575 4869585.393 5814248.093 7036390.214
2-Naphthalenesulfonic acid 2446361.163 2432347.567 10701474.49 10885821.3 7662214.022 7588048.13 5149090.351 5034122.026 5340086.343 5866996.559 8031968.893 6811733.108 1989896.712 10458520.09 11401679.17 10302928.09 6229938.038 5937992.89 10403328.46 9372655.782 9204248.622 8092265.149 5118049.136 4953809.716 10223716.42 10178921.15 3008826.452 2510317.523 2154583.72 2260277.211 343424.1058 483614.6976 241296.0962 368898.7055 6377747.345 6610468.94 6447397.841 6433337.596
8-(5-Pentyl-2-furyl)octanoic acid 4564388.6 4427164.728 11405612.27 9610743.326 6511865.092 6178300.165 11039200.16 11101725.3 6117860.505 5271935.696 6215926.787 5313751.29 2917762.867 3209556.082 5220148.837 4745181.224 4811951.891 4916326.982 6486156.021 5827302.742 3010557.464 3371469.621 4656016.516 4251277.124 2018844.237 2028303.663 4861963.518 5519176.326 5866238.293 5811094.304 95940.4548 69699.20182 57743.58165 77059.05019 4126894.495 5106465.013 5217775.687 4135900.717
Myrmicacin 6733613.067 7082415.693 5646426.301 6237858.22 8697715.31 7821225.831 6697367.639 6401265.586 6982139.136 7124745.24 6640758.864 4194387.633 5084612.445 6924782.394 5909030.127 4464313.176 5869766.502 4109040.827 8385436.624 6154028.601 10446905.65 9658215.69 10357181.36 8399411.893 11001890.61 9238717.061 7759070.191 7046134.877 8096420.349 7194423.464 1279355.219 1169816.973 1318814.502 1086960.602 5395792.003 6174423.365 5361545.629 5714492.656
(2R,3S)-3-isopropylmalic acid 656171.9447 470907.1475 5853110.019 5131049.348 3387680.364 3911264.795 2126782.142 2161920.786 2424039.333 2810134.183 5026195.213 4027120.408 3365854.059 3356115.218 6086976.525 4827927.852 4357288.152 4853308.796 5707901.335 4820167.191 2940712.472 3695948.195 6285074.279 10521668.19 10011046.76 9983163.535 9488400.966 6974698.723 6281054.94 6113418.497 631623.7327 696934.063 61285.5611 775851.8651 2758789.491 2944054.366 2358116.652 2977672.999
Val-Leu 309817.659 314002.845 845800.2055 937670.9213 682311.0974 633154.1258 392749.2673 352404.4564 283952.9244 223705.5257 902452.4714 803189.4034 706028.7238 759077.3599 921155.2542 768264.6013 691937.8994 672660.8753 1229576.17 1155222.892 1647154.502 1709028.341 11099171.58 10781899.16 862367.5859 832691.1183 736727.3914 678878.2296 1554026.029 1464860.763 53376.2182 51549.36536 51959.53795 52840.36236 1020598.485 1149183.539 978584.0534 1079597.266
2-Aminooctanedioic acid 4145096.609 3844997.449 9922817.399 10898697.06 7501603.471 6923574.631 6556487.147 6348290.951 2457050.183 2450885.242 4837977.495 3820841.722 4194439.479 4183981.204 5812554.828 5474666.338 4593880.246 5161955.292 4405808.193 4297947.577 4693834.573 4429041.658 8856143.016 8883518.38 5904299.156 6029828.816 5244130.894 5008547.143 5646236.744 5199192.6 31933.23336 29757.39577 37366.88544 29046.74738 4348415.911 4638233.295 4608302.945 4368732.934
D-Alanyl-D-alanine 677050.7238 726947.527 1480056.959 1154252.1 2319340.183 1841923.273 1219382.839 1389688.25 1499097.02 1867726.964 6214057.697 6660121.228 2078475.092 1867531.416 2478500.827 1901447.796 2797456.612 2383432.064 11090554.44 10296181.62 1033894.548 1126563.069 4797473.074 4920987.87 6575572.482 7005079.45 2699762.428 2416324.812 3352397.817 3048671.073 53645.69755 95350.96073 54471.5509 76762.71093 3751491.816 4193720.419 4648435.73 3565351.317
N-Acetylnorvaline 1249816.349 1126330.617 410816.5305 509572.9141 1123126.289 913932.5627 515404.6647 532006.0092 703782.9343 714127.2674 10676018.44 8599902.017 507786.9053 428063.5754 690595.5792 553691.0959 1663229.589 1541467.488 805656.6023 909792.6741 909683.5269 789274.8658 1098368.315 1300240.038 1658284.759 1817297.244 1073869.21 1341801.045 1274391.071 1014014.231 445048.5891 530086.7207 499259.8447 569100.9709 1626213.488 1500266.059 1570480.399 1602060.207
Leu-Val 4490863.513 4276963.26 5863597.656 5780519.747 4996640.697 5213017.336 4233969.031 4694102.559 1352425.609 1450598.13 6214801.516 5851478.462 6646723.158 6626428.892 10657101.56 9956666.49 7783816.425 7636023.184 6092327.99 6092104.951 3608585.332 3841791.267 5558803.735 5762902.108 4600115.386 4523995.398 6238614.521 6080422.508 2466982.449 2725469.659 32527.2136 31267.80593 32397.17287 32653.82911 4310596.724 5121211.637 4780660.751 4428700.267
(Ac)2-L-Lys-D-Ala 2024572.793 2349412.875 177022.0162 462041.1843 3871208.566 3995670.236 5129084.815 5435896.641 2240192.061 2048235.246 3309318.587 2650869.808 3695694.986 4476634.283 3872758.672 4766189.609 2226654.841 2617628.893 4437620.302 4474293.161 3809858.116 3418769.955 10265106.49 11063563.28 10235823.62 9527344.839 8173731.46 8804178.756 6330552.574 6753861.075 57083.61718 42041.88375 111140.6643 63148.89058 2891925.813 2889743.108 3055973.752 2841718.644
2-Hydroxymyristic acid 1999812.55 2062775.672 4773763.562 4179038.201 10281553.3 10455199.81 4674676.099 5088763.426 4956025.921 4919829.536 8948461.598 6234397.901 2519024.786 2389049.047 4874505.892 4370230.475 6187323.84 6434027.045 6302968.929 6483472.335 5066298.119 5781675.015 6753949.583 6894840.763 7044146.89 7453967.007 6218405.792 5881229.919 6572251.743 6095404.149 118516.3416 125658.9764 65374.50768 110698.1904 4239533.612 4514696.786 4788664.917 4167631.183
4-ACETAMIDOBUTYRIC ACID 1094302.403 424951.3294 2272594.605 1039957.483 3501374.215 4215348.41 1548025.089 1769578.436 2199350.057 2016791.542 1550048.427 1110034.596 1390724.572 1179153.171 3074634.398 2800114.011 1782411.808 1743841.098 3910066.294 3678237.512 3588782.826 4449282.742 7326731.22 8807704.674 10432621.96 9459884.176 4843180.209 5648871.488 6367751.558 6581151.555 655573.1905 699336.1863 66008.07023 66474.67225 2844231.861 2047236.264 3181065.218 2454851.265
sedoheptulose 1,7-bisphosphate 914741.9641 1139444.916 8122014.543 9268602.432 6130104.219 6609488.808 5494740.494 5557019.491 2536466.514 2552505.19 2824098.925 3146246.935 3047498 3321388.488 2273634.085 2591226.35 819010.1275 912207.994 1462678.621 1858138.554 5110164.67 6268979.456 10978278.98 12156864.35 7595665.749 7772423.698 4131908.338 4948402.803 4686907.058 6106347.578 88354.93244 66087.28283 51595.00474 45816.16155 1737088.929 3313704.62 2920820.531 2170267.816
n-heptanoic acid 565318.7605 1647525.347 436424.2298 574784.8769 1012515.112 808491.5677 1190681.615 1397113.883 1201993.625 1269064.785 178550.6973 200368.0256 410943.1377 577807.8406 182741.8563 1261522.421 1172725.483 1179274.938 1792758.224 2020605.54 1426537.83 1331847.411 3030815.885 3246714.619 9856765.451 9965825.358 1510783.489 1577757.188 4194256.166 4179135.1 1110556.505 1187973.897 1301684.287 1473533.049 1222616.958 1317543.009 1233152.337 1248781.413
Myristic acid 5131425.776 3780328.844 5817255.413 4662534.739 5100701.059 6925958.918 5586267.441 5433613.318 4367124.13 4522350.829 6335972.575 5114426.477 5636195.434 5541497.273 5081335.051 4326534.671 5989795.243 4501787.662 7679622.398 5953275.763 6956956.377 5367991.282 9395538.78 7111015.98 8080759.436 5413472.34 5318696.236 4368011.707 8756266.444 6747101.187 333515.7013 299759.127 255185.9 302981.6915 3729109.578 4460507.552 3439394.371 4077576.883
glu-leu 146278.2332 74899.92738 636024.9824 649753.1867 795312.0696 584019.048 621534.4468 653044.9126 248916.7894 209271.1047 978707.0145 787088.8222 682381.0788 621270.0768 842833.1984 746035.8095 801429.7374 763873.2317 1342229.077 1108231.459 1207937.048 1230665.715 9960108.445 9911442.461 675649.2479 806847.5291 736393.881 730874.0285 1345654.186 1262393.049 54819.59991 65934.57214 123025.0758 76172.73054 983616.0512 902891.5747 876995.5317 988637.3294
NP-002089 7182019.055 8252342.264 8265094.303 9656488.327 7839437.592 7514713.11 8593849.151 8200150.716 7723399.755 7057970.208 9049278.801 7332181.521 9603410.653 9644116.343 9362752.939 8366999.089 8437166.838 8051565.978 8399001.046 7811439.21 6037284.876 5760199.467 9346571.78 8457997.373 8608971.443 7997403.942 8212666.047 7428686.067 8641779.457 6780312.185 2362498.565 2732915.035 2781313.589 2489245.619 5762030.139 6206393.63 6074532.446 5812545.414
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 360000.5731 620586.6805 1043417.576 2154262.327 1427377.18 1413251.839 1402412.411 2297610.563 1196560.979 1309078.433 1187798.826 1014906.788 1125323.422 1278652.873 2653371.36 2625928.459 1635884.541 1649603.922 318800.9988 2739322.068 670242.9433 890262.2207 2557557.995 6240285.56 1364513.64 1961319.32 1650178.643 1889011.609 1649796.352 1915974.661 81451.74353 78315.18031 451822.6036 470178.8068 3686366.081 9433398.779 4792173.772 5207499.528
pentahomomethionine 2508121.482 2626286.403 76884.06681 117860.7771 118017.481 111505.0028 125840.58 115310.2862 2369293.699 2517841.467 155511.2165 137150.8723 177196.9529 252618.7217 3416702.15 140175.8189 1085242.365 919586.2236 8784183.339 8618034.826 2169726.931 2267068.981 195868.1304 254420.7875 328755.6524 9331229.755 4966169.915 4812760.593 3913404.483 3560264.316 82254.07085 59927.6909 57887.66846 59948.29565 2310950.494 285613.7569 2494141.128 2286546.316
10-HDA 1659291.434 51716.39078 62369.85059 1738069.547 1707367.115 1582428.09 1586230.691 1779678.865 1886348.193 1765151.258 1724278.446 1812928.927 86927.40749 1788589.875 1588807.547 83009.12942 1756108.306 1730907.293 1805938.706 1612914.125 2778975.821 2699815.333 2894252.397 2932370.386 2744023.651 2771485.697 1730312.014 1767679.963 8957768.345 5644405.619 1420288.688 1649602.65 1662367.853 1803831.43 632266.5374 752997.0174 676587.739 659625.6569
Lauric acid 6452595.563 6184304 8320427.087 8994278.649 7308812.669 8000838.373 8763352.467 8280760.999 6404148.017 6341569.377 6333690.162 5080746.509 7119283.897 6866671.675 7427416.369 6965570.912 6892223.287 6905889.455 6463066.734 7462311.957 6094046.577 5405459.51 6749044.12 7196004.185 7168167.588 8397153.373 8211840.104 7971446.754 7959480.889 7304445.426 3853318.898 4183809.829 4146524.846 3749442.805 6616158.544 7813412.006 6618111.971 7027215.809
Tetradecanedioic acid 3377478.38 3349043.932 5412224.346 6214966.524 6784062.792 6730779.706 4617391.69 3999971.744 4208659.188 5088002.197 5561655.958 4604150.608 3437850.489 3403797.677 4327483.83 4150191.407 4422367.438 4917584.756 7567195.329 6987876.94 7364221.02 8919144.675 6759001.357 6416530.765 5727990.935 5863263.042 6186984.182 6457476.093 8575953.74 6940156.525 660512.2742 643231.7022 648111.3457 718399.7945 3895417.1 5213288.571 4597511.548 4108985.31
3-Hydroxynonanoic acid 9123315.513 8521476.741 6713101.168 6882870.873 7712787.792 8431199.158 6170463.505 7747610.804 6095302.831 7696204.169 2093238.223 2171272.869 2787351.416 4635065.389 2380098.308 3658422.326 2089451.239 2534235.679 1949752.685 2478734.034 5427710.501 5881289.008 7018754.509 9210531.031 6275157.267 8063913.074 7455645.089 8494005.389 7288631.21 4687001.577 3664684.527 3085367.993 3871511.929 3538483.588 4680612.682 5588965.252 4972768.77 4919495.828
asp-leu 119555.1372 559314.2235 340971.7434 231054.4411 643790.033 747194.8578 546596.9915 522074.3259 367436.1593 439011.5862 700921.7774 385530.8288 533991.673 141175.0794 205081.0707 588197.1417 440379.2348 557741.3866 686702.2374 826415.2218 636512.481 778897.0371 9360870.577 7408584.415 770270.5285 173147.803 624857.6761 645692.2464 451938.8251 258001.4263 54918.66701 45691.75297 44333.00845 42928.02329 270618.3019 273237.691 383164.851 239106.3241
Glycyl-L-leucine 899799.3082 958864.5622 4600605.954 5212823.844 1828922.216 2605979.019 1640677.294 2209228.991 757105.4478 832383.4215 1835008.067 1612722.051 1819286.173 1875846.724 3233248.083 2344646.126 1519467.233 2421462.173 3504321.664 2517623.128 2500276.929 1619061.21 8132685.267 8121738.319 1152497.512 1313481.867 1339383.054 1421175.872 1864581.631 1548839.48 66333.30958 66181.8547 77101.65577 81611.78737 1940794.671 1722227.215 1265549.782 2171607.176
Indole-3-lactic acid 3067608.849 2543670.796 7854191.069 8413980.184 3819887.586 3898807.038 5297619.327 5785531.685 2090027.607 2129827.372 3772717.861 3225431.182 4402546.686 4585007.628 3550007.554 3804492.136 2565616.312 2526363.722 4710801.534 4564407.118 4816199.686 4494175.082 6834331.953 6934077.403 5215649.145 5496675.312 4995548.877 4989164.818 4328173.415 4203763.188 762010.0525 877875.135 1033323.927 969855.165 3740461.441 3887265.96 3661996.027 3817937.84
(5Z,8Z)-5,8-Tetradecadienoic acid 2478299.676 2311207.454 2985188.503 3068322.946 7455533.887 7366601.559 4889917.655 4956077.361 3695039.814 3722432.306 4933469.235 3559865.873 4977563.181 4602997.067 6009640.771 5636743.688 4998684.104 4714085.726 6887703.212 6201834.284 6990218.818 7114939.34 3148263.435 3035210.69 8198703.797 7888174.293 7124512.966 7300585.689 7219275.431 5437739.98 28805.90536 39389.2797 32696.1082 29890.04645 3609052.48 4222000.332 3776885.708 3771907.62
?17-6-keto prostaglandin F1a 48752.93602 48108.60682 52127.5874 69221.27371 85037.99785 65533.21704 98819.04216 85423.32297 166397.7408 154642.2718 172726.8156 137795.5813 56310.23035 53635.51336 58632.9387 57882.78622 93861.89366 102662.9173 79565.85904 123104.8368 720740.0755 744061.6514 2316682.545 2677931.469 7644841.994 7968885.854 2993695.829 3341036.187 1709677.208 1625554.359 31196.3288 27705.58693 27301.0782 30908.34659 662605.9087 851505.6986 723520.7015 704661.3436
Homovanillic acid sulfate 94519.96644 140071.9344 196249.7838 289362.485 139576.5734 184617.3389 268697.4027 353174.1148 535706.9082 581212.4786 77837.656 122597.3479 79535.96618 103526.617 93254.71399 88031.38502 52463.31982 51987.76199 119573.4212 115420.5674 2727245.991 2815814.722 5220902.397 5995406.845 5574385.421 5194353.259 2460455.098 2596313.134 7884905.769 7010224.671 39087.5952 37307.0465 37256.96606 37064.73233 939940.709 889267.337 895061.4745 937786.0429
MFCD00070502 3009797.65 3324462.517 5105074.308 6316691.561 5459384.628 5391161.306 4229172.629 4507892.77 6399342.939 6637754.316 3948782.065 2738795.153 1542485.491 3439478.551 5212495.438 6295775.952 4422721.989 4858870.945 9551374.059 8533830.105 2611689.035 2984654.546 5588811.019 5658836.856 4382690.869 3911283.077 5000720.445 5689970.765 7790563.917 8025523.317 481315.4587 48897.39137 656001.483 943632.4955 5609104.727 2873726.118 4300423.536 5937836.965
Acamprosate 3007785.314 2778598.82 6099400.966 7725042.967 6467417.279 5974733.348 4330628.865 4821202.191 4304128.634 3852834.04 3812261.488 2738509.22 2428058.474 2634427.616 1885363.014 1721186.21 2172485.595 2336736.115 1826740.889 2113996.731 5552128.9 4432288.944 4524706.417 4676838.061 6351257.351 6964836.477 7279075.928 7085139.479 2061833.177 2380138.056 84084.82188 73252.2073 73893.9823 72796.42349 2962099.523 1928846.536 2836547.322 2651304.714
dihydroxyphenylalanine 2761266.778 802521.7417 6580420.48 3974042.488 4368938.903 4469463.071 4241807.806 3644795.996 2638903.098 2517723.995 3147152.752 2627210.207 2829153.38 2529203.84 2805980.228 3428842.611 3386957.821 3564998.204 1259678.816 520745.9566 3820516.108 3446480.674 6420612.817 7672440.375 6049983.913 6747521.636 5880879.313 4766030.242 5843419.588 5226535.235 120360.7283 75755.04309 61292.36802 208009.1739 3731898.026 3867398.881 3266741.053 3938604.343
L-gamma-Glutamyl-L-leucine 78015.02126 78842.34691 205564.9028 949860.8748 142526.949 147740.5841 952803.2485 1241091.744 274970.9995 307358.7694 1311780.412 1151683.275 984645.6653 928499.218 1394466.95 1252409.264 125787.9344 80359.49596 1428801.169 1229360.678 156724.957 290855.3097 6439373.332 7820857.567 90433.38696 831171.4642 86675.4218 1013367.596 1489682.505 1412874.333 134077.5586 99633.05801 80573.18434 68627.60041 981691.9898 793882.376 1022984.436 901452.1555
cis-4-Octenedioic acid 1668312.928 1651215.83 2450704.417 2932548.21 1228097.663 1275859.401 1318482.657 1418456.665 2068121.825 2299648.052 1984241.09 1548304.514 1343118.924 1615162.764 1781558.606 1777427.899 807316.8911 887751.8197 7557612.909 7150712.676 1460446.531 1299881.133 4909702.883 4848598.58 6674159.259 6689144.666 3472214.798 3420694.727 1686813.222 1739361.927 1104445.061 1213512.921 1331149.964 1424602.888 1782658.667 1715132.253 1874820.127 1727603.673
leu-phe 1878236.614 1923435.51 3535566.671 3485598.263 4297056.917 4249899.299 3047031.417 3018274.465 1633241.564 1680482.711 6477885.403 5535580.965 4467101.104 4097741.229 6771502.819 6310996.03 6077062.885 6136836.263 7319722.08 6972291.694 2954994.782 2832218.091 4389503.96 4354466.77 5810510.065 5841737.577 4791716.634 5001082.849 5001812.637 4334380.251 67577.5625 55684.15939 49934.60107 35611.01048 3747082.791 3537877.301 3754005.063 3671428.216
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 7145144.762 6805572.573 6190281.982 6776541.574 6719886.54 6452593.413 6005138.653 6104162.51 7163013.73 7161547.172 5478489.057 4494613.53 4929907.064 5053307.101 5133208.197 4981097.38 4937955.509 4937761.176 4894894.713 4611455.812 4796440.385 5271066.013 6580153.047 6776140.056 5778528.247 5870306.368 5372233.789 5307067.643 5935730.661 5187354.515 263686.0295 248289.5468 330345.4061 248376.9358 1159228.773 1121842.661 1218314.626 1127136.734
Homovanillic acid 2107334.599 2084036.177 2213653.081 2195122.861 2110872.918 2346934.619 5173861.429 5498644.617 1488526.144 1519081.929 2573297.446 2164970.113 1878284.496 1978994.631 2542108.431 2516839.047 1695767.256 1704857.949 2777005.844 3031423.047 3769089.131 3590725.709 4482178.53 4954459.702 6945786.528 7430511.307 4993311.333 5386618.033 4544944.687 4033466.405 199570.8205 183573.64 202838.2484 239557.3783 2281835.508 2270204.259 2318129.371 2264331.482
16-Hydroxyhexadecanoic acid 4636277.853 5012487.777 4403890.363 4340017.004 3715913.026 6613777.179 6420996.864 6314734.325 4718974.038 6772427.414 2619311.438 2250039.256 2821586.946 2871248.848 2271627.232 2341236.942 2005147.068 1859723.481 3856767.444 4443782.364 5867097.39 5671745.735 5276705.607 3752818.473 5984503.659 3922885.806 4926231.084 3543796.094 8560535.906 4882200.013 86218.89771 113561.9242 73846.71458 36171.69295 2507865.168 3010181.964 1871471.332 2980215.006
5-[({(2R,4S,5R)-5-[1-Methyl-3-(2-thienyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-5-oxopentanoic acid 207327.0462 137167.7351 189962.8005 234497.4184 147519.1653 106215.6409 149080.9555 204319.818 83271.86458 98904.65134 186474.8341 153455.4628 152335.9967 209172.7029 198370.1762 191470.5286 164478.829 91508.03633 204077.6367 154694.7294 273260.2479 145798.8738 5558368.335 4890201.113 6605422.287 6914285.348 1840574.726 2100821.742 789758.1423 829895.5688 111819.9271 123881.5306 235133.4751 109738.5197 323309.4266 463708.0934 421324.1017 364285.7419
(2,4-Dihydroxyphenyl)(oxo)acetic acid 2080516.73 1980972.493 2970506.178 3246656.688 2534802.351 2410307.882 1813836.084 1774603.604 7365084.058 7433940.535 669928.652 802130.745 786840.3599 882473.7556 1115008.448 1014886.218 366065.953 453265.602 1205047.73 1209103.701 3505302.37 3706509.324 2087493.793 1844748.327 1911796.844 2524654.265 2179201.016 2202840.636 3207802.634 2984869.334 79588.17949 73389.98427 75556.263 82311.7453 1276387.939 1120415.219 1144956.496 1273882.406
N-Acetyl-L-leucine 4212212.448 4099610.605 3630072.454 4040860.188 4531907.278 4552110.2 1841179.089 1916440.924 6388863.706 7087186.481 3372071.145 2995719.011 2566840.088 2948884.754 5081151.603 4648531.858 1774029.308 1656642.866 6101162.148 6357020.845 4458491.391 4776946.685 3605091.044 3973190.513 3484357.654 3152558.543 3877295.63 3668786.144 3060773.755 2961369.383 347776.2367 353205.7908 369008.2776 443922.4573 3132076.109 3359284.116 3411197.529 3118220.81
Palmitoleic Acid 870936.1924 949943.7017 1921165.807 1731817.652 1809433.723 2164382.808 2388470.124 2341585.458 1401144.107 1885786.086 1162369.684 1036242.94 1576489.608 1087481.214 2060424.222 2131362.11 2559349.147 1987153.563 2219509.147 1722809.096 4484218.033 3298098.74 6076674.27 4255683.502 4440750.43 3596477.911 6394954.22 6677456.072 8979939.727 7397825.988 13023.37878 15677.02094 25485.17846 21469.98793 2263572.981 2546259.223 2500848.121 2207344.916
Methyl salicylate 1909002.207 1793272.272 3100097.935 2992179.526 1661139.362 1676895.837 1513801.303 1578018.21 1524965.13 1500091.111 1404175.91 1351964.302 1968880.795 1901176.379 2139418.604 1934227.875 1572866.619 1504245.633 1345941.714 1289210.532 6877253.108 7163295.856 1957041.393 2088992.945 1578242.021 1605963.845 1673924.953 1554985.685 1743160.213 1420465.531 71764.80921 198630.5265 167955.3626 286274.1153 625318.8778 736422.9895 634674.7909 661583.4455
anticapsin 1772532.572 1848324.893 4853936.379 4507935.109 3936335.397 3978854.134 3363086.358 3915364.753 2390045.216 2512629.063 4185133.473 3811737.316 2666182.117 3074543.999 3599068.447 3443998.825 3269552.401 3039074.186 4279224.628 4081299.281 2675606.748 2675588.107 3956148.898 6702564.557 4168018.592 4109256.247 3819617.282 4205716.766 4803493.465 4794375.283 166743.6499 52116.69623 192517.0379 171539.1025 2987797.363 2628839.75 2888450.921 2902099.994
MBP 2055239.32 2287690.803 4605778.084 5812940.108 3285881.789 3314060.246 2608330.203 2479356.642 2026396.941 2003418.451 1771630.186 1992589.37 2355922.851 1931209.615 1952483.749 2004941.745 1324467.585 1376341.815 6373854.245 5915415.558 6057073.391 6449592.183 4750914.887 4190229.715 3205729.38 3598520.498 2435305.455 2739355.853 2175018.253 1937296.625 1125870.671 1073340.595 972867.6112 936842.4596 2295684.143 1844086.834 2347999.658 2115510.374
2-Hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)benzyl beta-D-glucopyranoside 1426505.951 1463355.49 3192473.148 2494289.908 5487543.254 5225420.794 3478095.632 3423958.55 1789716.831 1784016.734 6388640.211 5238972.184 4157345.002 3646555.7 6285122.217 5999718.335 5602226.982 5317726.463 5517292.697 5203316.649 2400123.673 2347809.911 6197891.729 5904121.697 6568059.922 6636170.631 4624990.041 4535819.278 4951140.674 4751835.865 29477.06983 26061.61749 24469.05787 26545.47879 3101942.434 3923984.478 3778703.125 3162659.715
12-Hydroxylauric acid 3511703.11 3558540.137 3260211.487 3243100.662 4004049.557 6403806.413 3025952.524 3003752.808 3661687.819 3950417.24 1335454.31 1198451.293 1648893.671 1510970.142 2058795.536 1243703.567 1579933.161 1878918.735 2359101.297 2316447.176 3948558.692 4481764.568 4507050.85 4386031.937 4333119.998 4139799.14 4491811.839 4135525.343 5008266.75 3982123.241 566925.5176 433773.5216 526378.1979 559680.1754 2064079.979 2666769.785 2509804.396 2185278.195
8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid 1792341.82 1714603.571 6414769.827 5268270.062 2869658.885 2683681.143 6236375.421 4270196.911 2127952.7 1709973.884 1684332.602 1448436.339 1165899.539 1076224.902 1853763.777 1956077.148 2126488.368 1914214.831 2450338.481 2567285.734 2845947.766 2731922.707 6168982.062 6497611.311 1939148.003 2070361.25 3800197.334 3253594.609 3731090.975 3463056.896 59169.90938 77551.06238 65945.64267 48121.91563 2249218.108 2280775.609 2200923.88 2276090.079
MFCD00137562 2519433.732 2727888.15 5049136.846 6271771.392 5297712.79 5177822.278 3335645.509 3622552.874 2967530.406 3011108.007 3433351.638 2755322.731 3788227.866 3496535.522 5120785.463 4749635.812 4856892.975 4656160.001 4184182.607 4026051.346 4079987.017 3574604.654 6207556.899 5287705.015 5242923.313 5492105.242 5353102.916 5172448.453 5811272.75 4823262.694 43055.72991 41579.24856 58786.03413 31081.78975 3153483.574 3827050.708 3099951.966 3402814.981
NP-008309 903666.3248 967613.1201 2294714.822 2356873.079 3675568.493 3757772.159 1694956.048 1732383.834 2052781.49 2035531.111 2378979.007 1966865.975 1079066.111 981639.8001 1657321.807 1484230.24 1692318.492 1624260.195 2073868.69 1795297.881 2030797.465 1827701.738 5533661.893 6046337.079 4198324.089 4333999.299 2687006.204 3037448.185 4430310.078 4370570.865 31142.50034 40851.69143 191416.2134 29663.91131 2148501.56 2087272.178 2203855.995 2107966.52
12-Hydroxydodecanoic acid 2777847.164 3032391.773 3640580.219 4469320.487 6004414.551 6133081.483 3819013.186 3696924.308 4451561.319 4229425.697 5201255.763 4974000.211 3639136.017 4250085.995 3352941.747 3235225.371 3864620.502 4249084.833 5856706.747 5304663.971 4238119.616 4168650.736 5957287.809 5165158.083 5627956.905 4986910.059 5268267.374 4981741.819 5863579.131 5332183.047 572861.3507 624525.747 656869.8046 675918.0413 3809451.555 3629594.65 3965898.902 3694979.599
5-OxoETE 108326.2548 114906.828 351960.3432 211959.7505 314863.0923 250386.37 248352.1645 197384.6457 240290.7863 312079.1572 178397.7402 136193.0965 389474.4089 357175.9397 161308.0167 128617.6969 140297.6014 139482.9799 103113.3135 95896.0628 1099337.479 1132095.529 1703621.453 1949555.94 5709526.09 5860673.751 2411647.761 2836147.833 1759446.925 1452813.681 81517.54055 75212.33024 77895.63238 68385.82497 674740.4225 908126.1833 731810.262 742364.6856
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acetic acid 2742460.771 2913866.857 2771154.766 5908366.626 2795826.54 2945337.039 2884416.048 2778723.599 2601901.507 2577832.565 2638484.335 2566273.643 2723272.669 2567850.251 2806510.274 2888423.736 2580962.601 2688303.628 2570832.371 2465458.942 2577103.064 2672066.786 2388892.721 2718383.772 2747615.67 2859451.722 2448655.877 2625954.854 2489335.886 2438277.303 2760180.393 2596187.862 2502366.143 2431029.807 2678955.723 2340924.04 2577165.36 2591835.026
6-(5-Hydroxy-2-methyl-4-oxo-1(4H)-pyridinyl)norleucine 49637.54432 101313.2218 139627.1281 150976.507 110910.1299 104212.226 238876.2836 245888.5378 36856.63242 36455.15082 52185.03608 80311.46018 66553.09253 54509.91918 45300.03509 134632.4443 106472.7448 42661.35944 43947.53414 88480.16907 585504.6202 586602.5655 5779531.258 5515840.867 220094.7406 244308.8326 87635.47934 80256.91243 216416.904 208555.3313 80134.48113 28235.01163 27562.58954 77929.97266 267490.4448 330249.3653 316300.5521 273859.9258
D-Glucosamine 6-phosphate 3048112.088 597520.9508 5533508.764 3446217.465 3322596.024 2846882.318 5126543.262 5441857.239 2654453.464 490693.6441 4006272.516 2223202.398 414937.6608 741178.9793 3327380.388 2484756.636 4587860.721 4242653.21 3827084.625 3585992.104 347388.9867 954257.7744 4895006.803 4314927.768 2532790.634 3425077.785 5381169.814 5149870.18 5144478.863 2661252.139 26449.064 67431.04305 25987.24267 295901.2768 4578296.449 2261279.146 4336937.349 3903766.747
RH0365500 145168.4859 417521.7938 1151024.82 1058831.372 5446887.358 5317627.864 2510055.405 2442248.362 818937.2025 1156229.438 1210746.019 1041627.282 664817.6783 674100.5862 1289635.9 1150226.116 1514090.572 1658304.695 1422134.172 1314296.795 720670.051 708892.7031 929966.8585 729790.1056 1455484.159 1421475.457 1442769.74 1407828.531 2169071.093 1859722.328 28613.48832 29170.3026 30193.13897 32163.43342 1630286.421 1190460.375 1116433.103 1665244.936
10-Hydroxydecanoic acid 5548838.907 5380643.908 5400694.565 5437585.371 4719673.01 4977079.378 3482995.828 3468347.62 5225797.888 4667579.411 1340304.769 1458510.739 1670591.396 1887552.561 1646559.707 1535873.019 1621358.925 1558492.895 1182078.815 1070165.4 4490747.137 4579332.572 4673190.974 4920939.453 3902574.335 3835348.899 4636737.538 4818078.219 3316581.496 3684160.195 776534.5926 973046.7203 990288.4202 890889.3574 2204048.226 2993153.883 2586794.875 2370389.553
trp-glu 1323042.732 1073490.268 3140988.94 3009964.232 3484803.283 2920809.752 1579784.579 1797198.309 1034022.623 1299982.002 3075198.219 2502801.21 3051006.127 2708685.66 2294908.79 2070554.743 2089635.979 1883803.978 3669502.83 3281753.317 1734979.437 1533136.184 5593884.977 5758520.517 4202103.638 4151920.602 2772108.86 2131893.385 2464586.229 2242483.264 35208.46278 30865.96129 28984.31338 27443.74243 2452665.473 2907972.037 2886427.372 2513351.471
(+/-)11(12)-EET 1469663.615 1534284.76 4828615.87 4913428.365 2189262.855 2007646.047 5203346.91 4826292.427 1991017.208 2142205.487 912540.0698 752719.4544 861859.2974 813047.0666 1755879.235 1592594.927 1484051.751 1411987.142 1963739.801 1986181.063 1144410.923 1065366.112 2485396.961 2381292.319 997320.7058 1059289.882 3402850.088 2946605.922 4405663.079 2529870.589 37263.98858 44732.34632 47120.50854 54991.68255 1400099.131 1664722.279 1540222.957 1427728.251
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 1059690.547 1465288.229 4236923.963 5043617.153 4491682.965 3925810.916 2496114.71 3048456.577 3604087.822 3608354.385 2387029.883 1635573.633 2540053.72 2446094.873 2421792.032 2633048.675 2774204.109 2917178.008 2097781.439 1940133.697 3744909.934 2645791.254 3036094.854 3151993.81 3772731.825 4078896.942 2630758.663 2471059.801 2258490.378 2351033.574 585256.4957 663785.3621 825858.3562 856520.0932 2202071.097 2619088.274 2853814.787 2090543.884
Propylparaben 2124937.777 1910458.898 3806843.843 5253808.847 1895742.999 1956906.581 2106169.585 1868957.882 1935221.515 1940744.516 1930065.715 1440740.13 1667553.948 1840818.67 2329007.659 2145135.257 2085267.956 1897790.353 1832817.997 1887798.529 2983763.978 2856902.499 1793038.329 2000505.772 1998433.928 2008331.041 1936302.855 1714893.611 1881938.304 1973805.356 1600192.685 1457663.555 1440322.177 1371356.728 1455284.121 1755362.46 1843117.026 1485558.725
(+/-)12(13)-DiHOME 1209481.794 1308761.22 3171247.722 3435100.386 3133616.65 2897005.661 3520384.849 3306407.348 1510390.728 1484282.667 1796242.774 1554848.096 1820986.018 1940023.702 2196765.583 2237167.509 2283812.537 2085224.47 1592030.883 1578125.675 2662624.957 2770808.943 4991095.354 4908681.744 2529576.478 2759446.841 4161344.29 4282662.23 3504723.765 3257922.897 148972.2097 226554.3298 72192.05733 60968.75481 1790668.721 2205747.464 1902576.975 1893223.536
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate 355282.0795 290609.5413 112526.6104 130196.5166 175169.3363 157213.8102 280895.7844 271766.4055 99109.56467 81743.5713 159579.0422 260554.0602 467913.5712 408291.1074 355864.1086 298582.4791 73354.84365 72844.47229 382252.0138 409962.6385 787029.7521 909297.3271 3205044.055 5140453.033 3793576.311 3635011.258 616555.4778 618280.7285 1343029.559 1171744.093 35311.58197 33165.72896 31410.8789 32361.3529 455298.9953 419044.344 444398.1173 445747.4899
3-oxopalmitic acid 1500986.779 1757586.383 2258322.12 4878331.609 2903795.587 2560252.796 1854921.659 2127943.143 2688927.256 1588169.483 2271529.967 1639711.729 1043911.703 1031606.555 1784256.106 1653463.984 1313475.487 1366799.316 1536125.722 1231216.595 1902536.93 2953397.884 3920435.947 3230735.407 2094766.244 4310391.237 3999946.221 3140163.19 2071042.926 2037979.018 948932.5871 1159320.246 1059902.091 1118553.432 3316134.266 4169450.679 3653095.701 3482394.491
2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile 594754.0435 1929341.535 822958.7775 3796430.53 620838.6822 2086360.688 468126.8549 2683622.341 359567.3729 1489347.018 438406.0192 2304071.079 502183.4504 2372351.707 849855.6355 4053764.539 716626.4235 3075630.59 420674.2997 2210751.402 488708.8501 1708329.094 335715.9795 2257728.219 470940.6405 2559266.466 461653.8845 2519263.781 500295.835 2159779.789 664420.4226 462861.1319 518348.9405 414458.4107 4061584.82 4681720.065 4081927.772 4291643.209
Leu-Leu 2247070.486 2308547.548 156685.5012 77012.38795 78869.46344 78296.029 91199.8208 2106872.893 1240985.978 1127882.084 3655782.684 3208397.718 4465790.443 4638547.45 101693.3819 106587.8623 3295256.243 3214858.662 4686869.727 4438228.752 1819872.1 1892273.657 3251678.659 3068405.398 2436931.163 2068264.782 2082948.644 2003703.712 2725741.67 2298883.623 35842.57474 33369.30011 33501.07811 35935.39632 2846223.84 64796.10037 2939229.75 2823520.911
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid 2266792.001 1960692.208 3097975.95 2777030.108 2859426.52 2810448.787 2371369.643 2693724.232 2103109.017 2295852.281 2510596.701 2136733.12 2056752.612 2300886.366 2272588.178 2078178.369 1752422.275 1739004.01 1782604.281 1521836.558 4430270.397 5001515.323 3219496.641 2996569.883 3264987.684 3442039.3 3376516.727 3471842.949 2858699.022 2865157.918 455386.6648 601862.5555 637104.145 570559.7342 2408437.995 2275332.739 2454948.087 2345699.272
Prostaglandin B1 372366.7235 414234.5252 1986578.746 1577168.385 2279612.011 2254352.386 1250695.822 1101145.107 810490.2847 844362.8904 1357307.525 1087331.085 1241616.173 1380130.577 1235093.707 998226.0108 930423.743 948530.6257 1098531.52 938873.2266 4754983.856 4610327.325 1533123.679 1512630.429 2633790.668 2365476.838 1136355.154 1195093.627 772286.4949 714102.8593 60527.0624 44635.25102 49846.52493 48259.67183 1047176.876 1298258.459 1261478.109 1068761.085
Hexadecanedioic acid 1757959.025 1786753.208 2341971.496 2769095.182 3721533.733 4070790.904 2144840.069 2155017.696 2192176.269 2374609.287 2670262.627 2263377.745 1740929.812 1780099.244 2319760.829 2281727.22 2561154.39 2601487.352 2862724.296 2558415.185 2956087.859 2723227.335 3067503.199 3296405.871 2318598.004 2766845.784 3009703.542 3162881.732 4355429.504 3108778.006 132355.4418 121677.0273 179244.9021 178317.7273 1841564.039 1831246.482 1995135.163 1785934.634
D-PANTOTHENIC ACID 120586.8982 115977.3505 475001.4622 765326.374 1178838.747 817875.4786 421641.6834 407169.6055 244111.904 964516.4599 1077220.652 1054675.447 588125.5837 573904.673 1767654.398 1606014.393 806745.8558 988984.2166 2817239.393 2866371.463 2814043.479 172183.2348 4345525.089 3453810.551 4326920.261 3860912.381 2367931.85 3283775.749 2227311.94 1781483.591 50985.62431 47488.44281 48203.68733 58237.43356 1152170.61 919084.3243 968898.4467 1136825.429
Cladinose 524519.2598 706601.4448 1467420.612 1636203.449 2003848.922 1913840.411 634337.2044 727529.3359 633895.2481 525903.1781 623409.3173 462797.2776 322138.0821 292023.4199 1006680.527 952477.339 670560.5897 578464.5295 554897.8738 691830.2429 1156509.215 1239296.831 2917598.97 2253093.82 4071723.49 4354446.732 2712654.225 2576828.225 4191669.376 2960898.208 311161.7987 164482.2742 178988.5903 171380.753 1248874.97 1257675.529 1351027.25 1215888.668
L-decyline 2457677.2 2407158.461 2153712.47 1990980.009 3469709.962 3403690.695 3837809.06 3666133.39 2308791.705 2525336.422 3333254.48 2990205.674 4029557.933 4217689.207 3926722.893 3723527.447 3747649.579 3936174.52 3826567.817 3631377.961 2041693.429 2163466.655 1450458.267 1358587.909 1871478.368 2011599.321 2380235.626 2130296.578 2131847.474 2129200.757 44110.34847 38655.26892 40444.20209 42008.59254 2537017.01 2425045.901 2391507.816 2546733.088
6-[(6-Aminohexanoyl)amino]hexanoic acid 2265634.916 2509858.748 3281173.341 3134951.439 2433227.994 2518866.237 1848233.501 1957013.154 63527.16933 77236.6003 3953338.417 3025544.381 2881227.008 3071447.404 4175433.672 3630157.23 3382650.47 3626578.049 60554.91455 55620.69999 1771161.531 1846568.413 2715960.103 2527921.714 2830937.203 2664690.808 2479961.399 2516380.582 71768.16413 68842.23866 34457.69341 31811.17474 33608.72756 32469.96649 2267449.636 2257107.768 2267315.306 66180.74431
L-alpha-Aspartyl-L-phenylalanine 693108.0021 856943.2863 1775086.587 1924437.412 2282604.272 2501347.515 1776040.273 2087262.446 1678693.626 1678628.065 2811864.531 2334834.042 2038276.758 2095675.9 3379721.412 2905276.292 2876171.156 2539789.782 4465655.753 4259123.372 1940486.187 1778328.205 3165221.266 3019225.419 3590760.143 3518712.97 3081599.637 3053349.121 3630220.282 3501594.104 95492.31714 129464.3352 191759.6099 68097.38293 1958166.036 2614906.241 2053296.008 2121025.936
3-Hydroxysuberic acid 891758.6401 878878.3959 765310.3902 810306.5055 863751.5576 960346.0084 783649.9643 846819.1867 1188770.233 1321072.234 469684.3647 375618.5917 416976.5778 464524.2779 680707.0596 599404.7658 461817.1995 511282.1069 952143.8409 982852.9759 2045966.129 2121035.499 3261598.392 3270509.967 4065384.6 4046688.172 2293435.311 2396119.084 2577435.844 2373313.198 121778.2851 152964.2901 194577.094 173316.1513 997983.3291 1079656.03 975492.6134 1033852.016
Gly-Phe 641395.5184 758411.9844 2227722.424 1996087.563 1518113.183 1517095.424 1121818.857 1126893.546 540725.2956 480871.4814 1334198.02 1182552.288 1066275.014 1041445.405 1218087.497 1137778.327 862387.6372 815421.3069 1342525.022 1192182.716 882008.4042 809875.2047 3930133.655 4032212.716 1054518.878 1025448.942 1220625.285 1204115.965 1207202.979 1337135.241 45183.21213 75859.69397 69009.95707 42281.02473 1021559.998 1041326.074 967181.2544 1046609.114
2-Hydroxy-1-(4-methoxyphenyl)propyl hexopyranoside 252549.9316 252324.7153 225480.88 326814.8599 85514.30293 186099.9466 229372.7149 182462.6624 256399.1791 292877.5547 563221.4942 214533.7689 269436.774 233639.4606 348445.0311 500547.5494 123140.514 275836.9714 348980.1438 415601.9638 1751435.473 1822215.03 4071871.234 4143513.017 1393034.226 1458410.212 786300.4961 605605.4375 2366925.655 2203984.761 255640.5903 220744.5041 178193.8083 173312.8661 466132.7196 508864.397 491602.0407 474447.8632
13,14-Dihydro-15-keto Prostaglandin J2 113311.9869 163884.6086 3472909.758 2878611.531 3522918.786 3512667.383 898658.4595 868166.1772 522460.793 465925.4541 3014671.458 2397546.893 2056547.737 1956720.649 668294.7808 681006.4986 257090.8629 285070.6642 3577715.475 3491611.922 98651.07577 89930.92243 199160.1316 239543.7142 633150.8828 555782.1548 112167.0597 90818.87582 292684.6413 282352.7514 80987.32488 70460.36214 67108.38781 65926.14854 985371.0069 1023324.001 1017394.072 988242.9568
N-Acetyl-L-cysteine 890709.7527 732871.6412 903684.1552 897079.6728 794594.614 730137.7599 911702.0593 930956.0644 916822.2945 970088.4671 306841.8279 247088.6778 272899.4366 464611.8847 787507.2357 627138.4599 1189804.309 1315239.89 1569397.505 1428400.837 2255385.639 2334429.915 3363692.997 3462753.312 3442346.03 3193396.179 3659962.847 3708415.115 1612535.328 1548497.768 37552.8906 75526.0638 29147.0377 67299.09778 975501.2711 963530.7813 981710.2704 969238.6473
1794967 53974.66091 58638.50546 66208.983 146479.6297 311653.2369 291949.137 70758.6858 72488.49984 3807117.488 3403388.329 1446702.711 1207794.553 828539.865 749333.0686 876125.9814 849485.6034 190514.2095 79678.56985 1881052.528 1863151.104 198240.7102 195410.2889 110517.528 110451.477 148914.965 165932.0509 181370.7317 69137.88244 2254197.366 1925060.843 54907.52807 57255.36135 59198.24706 63062.5714 448668.6677 496996.2859 426670.9847 472725.637
asp-cys 461307.6913 511294.6596 1739695.314 2811584.93 3255981.826 3406799.091 2134647.405 2128944.965 1156160.141 1449816.388 2109541.897 1775111.27 1665128.2 1558125.97 3203598.554 3193207.471 2787885.534 2798829.908 3113247.376 2721006.186 1744238.79 1444432.54 3231480.622 3447280.015 2796779.178 2568933.772 2263861.253 2351764.525 1828081.007 1855062.748 67681.44527 38574.70435 82737.12956 36713.30395 1538975.297 1451275.743 1704116.388 1455095.608
N-Phenylacetylglutamine 629851.3466 766548.9588 1051265.524 2995062.153 265195.5265 415435.9398 2064537.5 2035472.843 601421.0771 705670.0588 767581.5266 475985.2048 745409.2311 797012.2251 448356.6581 299895.2678 1022476.692 1041310.233 1230236.154 1149977.995 993740.6117 868132.3117 2305488.26 2115918.062 1039193.112 997514.7079 3261485.077 3335740.826 657143.8891 572343.0936 29618.08874 30023.6513 43793.61692 29762.61319 696724.3924 654360.5144 716153.5644 675458.4805
Leucyltyrosine 1086990.861 1124918.624 3126826.649 2952721.664 977129.4241 1030833.357 555790.4823 520949.5365 589731.6445 598618.0365 1644335.3 1441068.137 3137528.552 3237425.316 2505964.476 2308993.597 1531444.393 1533658.193 2493572.039 2388953.088 790915.8877 784908.5326 970088.2734 969675.9553 716313.8422 758505.5087 496964.7949 489092.7516 697332.6696 511292.375 29847.61465 38368.50881 32689.61962 33470.05387 1429194.44 1385976.485 1431030.271 1414474.815
DL-Cerulenin 58621.84677 77129.16881 55561.73423 110820.2985 158273.394 162687.464 119008.2484 56635.86487 242507.5641 257679.5094 555382.5731 402077.5712 515830.1492 567474.6417 494975.6151 492481.9332 111361.536 117848.0895 747805.8182 676630.734 515074.7355 571375.8683 263463.8416 319616.9861 3367005.9 3360290.975 2002968.718 1891119.196 995011.6115 855345.6971 50861.27332 37127.58406 42751.07456 49266.60224 454279.0476 463509.3052 552766.4154 421740.6194
4-(2-Aminophenyl)-2,4-dioxobutanoic acid 1026319.183 1070268.62 1650601.656 1469756.273 582911.7674 452054.5954 1896807.225 1915236.081 659876.0073 805416.1008 1373296.116 1092320.683 259836.2427 351613.0087 594690.6576 523153.9981 354190.8149 444623.7431 146311.323 274690.9957 975464.7325 1068512.801 3467315.039 3396257.415 2924616.652 2919674.653 1911687.672 1850479.163 768581.0802 641019.303 139080.5264 115383.598 110110.1305 29723.17887 904235.5192 950177.3551 1085686.754 866016.4249
3-oxolauric acid 510428.824 722171.4318 1163442.277 986051.291 1385777.983 1877553.962 810252.7974 984775.1366 819190.8313 1196094.912 984443.2864 866221.0394 807736.3848 1009613.175 1681529.715 1507242.031 896108.8076 907218.7354 3135295.117 2942051.038 1513952.437 1312410.452 707623.1605 814402.8235 2500947.13 3374656.844 1885753.068 1655890.336 1924233.113 1634141.397 507299.6654 618889.8007 806808.7412 871107.8033 845854.6762 840254.612 947867.8752 799535.5858
Threonylleucine 1295947.422 1608538.02 2110827.568 1857326.585 1373342.154 1228190.835 2995286.07 3180166.086 827122.443 786389.7394 647743.8668 559988.1927 790576.6586 817670.9171 683047.5366 593486.1603 537017.954 533276.1747 674083.729 687587.5546 2226234.197 1946200.787 802139.5941 839460.3506 1109757.952 1077140.726 822031.2411 906704.2969 478554.9239 478606.1067 303889.7317 246379.7365 323545.8593 312514.3389 963453.4344 866723.929 813848.9919 990629.282
Limaprost 78916.07955 101752.288 60470.51815 75867.60671 64033.04217 99347.43334 115643.8041 94544.20702 64523.18556 64536.63788 591020.288 486733.9173 340517.3009 386747.7527 270816.2919 220695.4575 121300.8104 113826.3244 595517.1081 522107.4563 1015560.491 1052882.412 2661372.964 2707471.921 2789437.773 2772944.485 2041581.562 1923734.284 594949.1536 468721.6327 56531.04775 42042.87254 46859.38364 51490.62279 445526.1192 473576.3649 442369.1327 456404.3535
N-Phenylacetylglutamic acid 517152.4125 530950.3193 958234.7773 923944.3288 627752.0471 589595.5013 1817322.821 1914487.136 966314.1801 895690.3876 944554.4706 696189.0598 850214.5721 929643.2131 425546.0832 296499.0455 1086862.305 1140686.992 313944.6437 417413.02 963059.7899 987008.5419 2139028.533 2101009.183 1789180.719 1829505.349 2667688.771 2611619.338 1203416.912 1039861.298 31171.41778 29979.21216 31298.50255 52245.99576 863879.8073 883472.0497 915747.3001 853333.9157
(3S,9aS)-3-(1H-Imidazol-5-ylmethyl)tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione 599791.3892 643093.4382 1457190.541 1785801.216 962497.1289 1007156.98 903775.5647 1065065.167 811258.2947 783944.2112 939883.9 757352.94 998321.1855 1134037.953 806327.8824 720201.5884 1028687.781 883330.016 650861.5616 782164.4944 2809364.58 2893923.828 2640811.725 1992545.413 1856864.074 2172305.136 1501655.126 1616107.28 1675603.227 1620064.297 207785.2687 110295.638 191050.9454 207275.1105 1162043.373 1319018.338 1172252.836 1217560.327
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohexanediol 536353.3687 487859.5008 537340.985 551302.8106 886876.3927 897655.3422 1060225.107 979252.9467 446981.2238 390546.686 665922.5587 511686.5933 428468.8458 359711.6879 717053.7694 771076.045 520610.4207 653619.6614 249437.2663 258553.73 538611.5465 552018.2744 1218084.952 1209030.225 2114297.951 2500501.298 1932679.616 2260412.385 1418036.583 1421085.515 101641.7964 91990.70753 122707.8707 41984.2501 617246.2996 677597.2534 688446.9949 612856.152
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Isophthalic acid 33.33 166.02549 6.495 QQVIHTHCMHWDBS-UHFFFAOYSA-N 3201 8182 8496
L-(+)-Lactic acid 43.33 90.0303 1.772 JVTAAEKCZFNVCJ-REOHCLBHSA-N 2582 96860 HMDB00190 C00186 107689
Dodecyl sulfate 28.57 266.15502 11.766 MOTZDAYCYVMXPC-UHFFFAOYSA-N 1348 8448 C08031 8778
Taurine 13.51 125.01343 1.419 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
4-Acetamidobenzoic acid 12.5 179.05732 6.718 QCXJEYYXVJIFCE-UHFFFAOYSA-N 1744 18177 19266
4-Oxoproline 11.76 129.04133 1.819 HFXAFXVXPMUQCQ-UHFFFAOYSA-N 1268 366185 C01877 413589
Methylmalonic acid 29.41 118.0253 2.632 ZIYVHBGGAOATLY-UHFFFAOYSA-N 1339 473 HMDB00202 C02170 487
4-Hydroxybenzaldehyde 14.29 122.03547 6.494 RGHHSNMVTDWUBI-UHFFFAOYSA-N 234 123 HMDB11718 C00633 126
L-Glutamic acid 40.95 147.05204 1.4 WHUUTDBJXJRKMK-VKHMYHEASA-N 470 30572 HMDB00148 C00025 33032
L-Phenylalanine 21.67 165.07796 4.811 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
Myristyl sulfate 21.74 294.18643 13.145 URLJMZWTXZTZRR-UHFFFAOYSA-N 3131 5058 HMDB14607 5248
DL-ß-Leucine 28.89 131.09341 2.465
Phenylacetylglycine 13.04 193.07311 7.177 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
Adenosine 11.43 267.09669 4.651 OIRDTQYFTABQOQ-KQYNXXCUSA-N 297 186 HMDB00050 C00212 60961
L-(+)-Aspartic acid 28.81 133.03632 1.366 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960
Butabarbital 22.22 212.11544 9.032 ZRIHAIZYIMGOAB-UHFFFAOYSA-N 2962 2385 2479
Citric acid 52 192.02613 1.769 KRKNYBCHXYNGOX-UHFFFAOYSA-N 352 305 HMDB00094 C00158 311
D-(+)-Tryptophan 22.86 204.0892 6.05 QIVBCDIJIAJPQS-SECBINFHSA-N 3173 8707 HMDB13609 C00525 9060
alpha-Ketoglutaric acid 21.47 146.02066 1.788 KPGXRSRHYNQIFN-UHFFFAOYSA-N 305 50 HMDB00208 C00026 51
N-Undecanoylglycine 16.22 243.18307 9.921
DL-Malic acid 30.77 134.02027 1.468 BJEPYKJPYRNKOW-UHFFFAOYSA-N 1796 510 HMDB00744 C00711 525
Glycerol 3-phosphate 12.5 172.01272 1.277 AWUCVROLDVIAJX-UHFFFAOYSA-N 1489 734 C03189 754
Arachidonic acid 45.45 304.24002 17.438 YZXBAPSDXZZRGB-DOFZRALJSA-N 2742 392692 HMDB01043 C00219 444899
Hydrochlorothiazide 25 296.96437 6.74 JZUFKLXOESDKRF-UHFFFAOYSA-N 736 3513 3639
D-(-)-Fructose 47.83 90.03123 1.774 RFSUNEUAIZKAJO-ARQDHWQXSA-N 1478 388775 HMDB00660 C02336 439709
THREONIC ACID, L- 38.1 136.03713 1.392
Suberic acid 28.57 174.08829 7.707 TYFQFVWCELRYAO-UHFFFAOYSA-N 1393 10025 HMDB00893 C08278 10457
Pyruvic acid 14.29 88.01475 1.941 LCTONWCANYUPML-UHFFFAOYSA-N 1264 1031 HMDB00243 C00022 1060
L-(+)-Tartaric acid 60 150.01532 1.632 FEWJPZIEWOKRBE-JCYAYHJZSA-N 1245 392277 HMDB00956 444305
L-Threonic acid 45 136.03683 1.592 JPIJQSOTBSSVTP-STHAYSLISA-N 1314 4573940 C01620 5460407
d-Ribono-1,4-lactone 9.52 148.03606 2.023
DL-Glutamine 37.3 146.06809 1.446 ZDXPYRJPNDTMRX-UHFFFAOYSA-N 2967 718 C00303 738
Methylsuccinic acid 25.68 132.04108 5.153 WXUAQHNMJWJLTG-UHFFFAOYSA-N 1337 9922 HMDB01844 10349
Mesaconic acid 15.38 130.02561 1.995 HNEGQIOMVPPMNR-NSCUHMNNSA-N 1535 10289044 HMDB00749 C01732 638129
Linoleic acid 19.05 280.24006 18.044 OYHQOLUKZRVURQ-HZJYTTRNSA-N 2706 4444105 HMDB00673 C01595 5280450
D-a-Hydroxyglutaric acid 38.46 148.03604 1.784
Spaglumic acid 43.33 304.09064 2.459 OPVPGKGADVGKTG-UHFFFAOYSA-N 505 5065 HMDB01067 C12270 5255
(E)-Aconitic Acid 12.5 174.01546 1.815 GTZCVFVGUGFEME-HNQUOIGGSA-N 350 392201 HMDB00958 C02341 444212
L-Tyrosine 44 181.07298 2.527 OUYCCCASQSFEME-QMMMGPOBSA-N 2255 5833 HMDB00158 C00082 6057
Sulfuric acid 15.38 97.96644 1.272
Adenosine diphosphate 9.68 427.02919 1.768 XTWYTFMLZFPYCI-KQYNXXCUSA-N 298 5800 HMDB01341 C00008 6022
Azelaic acid 33.33 188.10403 8.381 BDJRBEYXGGNYIS-UHFFFAOYSA-N 331 2179 HMDB00784 C08261 2266
Palmitic acid 11.11 256.23991 16.63 IPCSVZSSVZVIGE-UHFFFAOYSA-N 9949 960 985
Succinylacetone 22.92 158.05686 6.078
1-O-Phosphonopentitol 13.04 232.03478 1.3
Guanosine 9.84 283.0916 4.135 NYHBQMYGNKIUIF-UUOKFMHZSA-N 1228 6544 HMDB00133 C00387 6802
9-Oxononanoic acid 39.22 172.109 8.495
(+)-[6]-Gingerol 10.81 294.18315 11.751 NLDDIKRKFXEWBK-AWEZNQCLSA-N 7221 391126 C10462 442793
2-Methyl-4-oxopentanedioic acid 26.92 160.03648 2.001
3-Methylglutaric acid 30.19 146.05683 5.848 XJMMNTGIMDZPMU-UHFFFAOYSA-N 211 11781 HMDB00752 12284
Vitamin C 16.67 176.03113 2.178 CIWBSHSKHKDKBQ-JLAZNSOCSA-N 325 10189562 HMDB00044
Adenylsuccinic acid 18.18 463.07358 3.003
4-(Hydroxymethyl)benzenesulfonic acid 11.54 188.01356 7.113
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid 10.53 244.00389 6.277
NP-001134 11.11 302.17323 15.087
6-Deoxy-D-arabino-hexos-2-ulose 35 162.05178 2.832
D-Glucose 6-phosphate 55.56 260.02956 1.259 NBSCHQHZLSJFNQ-GASJEMHNSA-N 1467 17216117 HMDB01401 C00092 5958
Erythrose, 4-phosphate 10.81 200.00838 1.257
d-Gluconic acid d-lactone 33.33 178.04675 1.766
his-asp 13.79 270.09497 1.733
D-Xylonic acid 11.11 166.04707 14.771
Prostaglandin E2 32.14 352.22469 10.288
L-Glutathione oxidized 41.94 612.15177 2.493 YPZRWBKMTBYPTK-BJDJZHNGSA-N 471 58835 C00127 65359
Imino(methyl)phenyl-lambda~4~-sulfane 2,4,6-trimethylbenzenesulfonic acid 15.79 200.05006 7.575
Sulfosalicylic Acid 12.82 217.98802 5.102 YCPXWRQRBFJBPZ-UHFFFAOYSA-N 265 7046 HMDB11725 7322
1,4-Bis(2-ethylhexyl) sulfosuccinate 35.71 422.23371 13.109
4,5-dioxovaleric acid 12.5 130.02539 2.598
Galacturonic acid 36.59 194.04194 1.343 IAJILQKETJEXLJ-RSJOWCBRSA-N 1494 76444 HMDB02545 84740
NP-016102 12.5 362.19434 15.083
L-Histidine 17.19 155.06843 1.439 HNDVDQJCIGZPNO-YFKPBYRVSA-N 473 6038 HMDB00177 C00135 6274
2-Hydroxy-1,2-diphenylethyl hydrogen sulfate 15.38 294.05625 9.051
Nonanoic acid 22.58 158.12958 12.651 FBUKVWPVBMHYJY-UHFFFAOYSA-N 2893 7866 HMDB00847 C01601 8158
3-Methyladipic acid 30.95 160.07255 6.753 SYEOWUNSTUDKGM-UHFFFAOYSA-N 209 11789 12292
N-Succinyl-L-diaminopimelic acid 50 290.11134 2.532
D-Ribulose 5-phosphate 47.37 230.01873 1.285 FNZLKVNUWIIPSJ-UHNVWZDZSA-N 1529 388327 HMDB00618 C00199 439184
glyceraldehyde 3-phosphate 13.33 169.99758 1.254
1705476 21.74 148.03608 2.539
2,5-di-tert-Butylhydroquinone 14.29 222.16137 14.203 JZODKRWQWUWGCD-UHFFFAOYSA-N 1440 2283 2374
1-stearoyl-sn-glycero-3-phospho-1D-myo-inositol 15.91 600.32733 14.434
(2R)-2,3-Dihydroxypropanoic acid 26.32 106.02527 1.941 RBNPOMFGQQGHHO-UWTATZPHSA-N 394 388334 HMDB00139 C00258 439194
Adenosine 3'5'-cyclic monophosphate 11.11 329.05245 4.298 IVOMOUWHDPKRLL-KQYNXXCUSA-N 1344 5851 HMDB00058 C00575 6076
5-Aminovaleric acid 16.07 117.07764 1.633 JJMDCOVWQOJGCB-UHFFFAOYSA-N 251 135 HMDB03355 C00431 138
Ferulic acid 4-sulfate 22.22 274.01481 6.378
ophthalmic acid 47.14 289.12739 1.901
2-Hydroxyphenylacetic acid 11.76 152.04628 6.8 CCVYRRGZDBSHFU-UHFFFAOYSA-N 141 11476 HMDB00669 C05852 11970
NP-018661 26.67 160.1089 9.106
N-Acetyldemethylphosphinothricin tripeptide 14.63 351.11626 1.793
N-Methylglutamate 41.18 161.06768 1.706
N-Acetylalanine 28.95 131.05712 2.059 KTHDTJVBEPMMGL-VKHMYHEASA-N 1375 79449 HMDB00766 88064
3,3-Dimethylglutaric acid 20 160.07257 7.452 DUHQIGLHYXLKAE-UHFFFAOYSA-N 184 19739 HMDB02441 20984
ANISURIC ACID 20 209.06827 5.511
3-tert-Butyladipic acid 30.95 202.11983 9.118 LHSCNQRBIIDZCB-UHFFFAOYSA-N 3328 89392 98967
a,a-Trehalose 35.42 342.11606 1.569
Traumatic Acid 28.07 228.13573 9.754
Salicylic acid 17.14 138.03057 8.468 YGSDEFSMJLZEOE-UHFFFAOYSA-N 643 331 HMDB01895 C00805 338
Hexitol 25.93 182.07812 1.489
Docosahexaenoic Acid 10 328.24009 16.937
3-amino-2,3-dideoxy-scyllo-inosose 11.93 161.06768 1.9
Succinyladenosine 12.16 383.10768 5.444
(+/-)-2-Hydroxyglutaric acid 20 148.0365 1.371
6-Oxohexanoic acid 23.68 130.0618 5.793
D-Gluconic acid 40.91 196.05768 1.548 RGHNJXZEOKUKBD-SQOUGZDYSA-N 1226 10240 HMDB00625 C08038 10690
10-oxocapric acid 24.29 186.1247 11.306
γ-Glutamyl phosphate 11.11 227.01892 1.833
3-Hydroxysebacic acid 35.38 218.11491 7.406
6-Ketoprostaglandin F1a 20.75 370.23527 9.067
asp-asn 32 247.08167 4.839
(3E)-3-Octenedioic acid 13.1 172.07266 7.364
N-(3-Carboxypropyl)glutamine 32.65 232.10544 1.88
3,4-Dimethylbenzoic acid 10 150.06695 10.36 OPVAJFQBSDUNQA-UHFFFAOYSA-N 2597 11576 HMDB02237 12073
N-Arachidonoyl taurine 20 411.2441 12.559 YUNYSWCRLRYOPO-DOFZRALJSA-N 6619 24842023 42607331
Creatine 9.84 131.06827 1.525 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
Monobutyl phthalate 31.82 222.0887 10.829 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575
2-(acetylamino)-4-(methylthio)butanoic acid 25 191.06081 6.04
N-Isovalerylglycine 16.42 159.08849 5.853 ZRQXMKMBBMNNQC-UHFFFAOYSA-N 1382 475516 HMDB00678 546304
α-Isopropylmalate 38.24 176.06765 6.253 BITYXLXUCSKTJS-UHFFFAOYSA-N 154 76 HMDB00402 77
DL-Lysine 16.28 146.10437 1.479 KDXKERNSBIXSRK-UHFFFAOYSA-N 482 843 C16440 866
DL-Alanine 12.9 89.04628 1.491 QNAYBMKLOCPYGJ-UHFFFAOYSA-N 826 582 C01401 602
3-Methylglutarate 14.65 146.05683 6.476 XJMMNTGIMDZPMU-UHFFFAOYSA-N 211 11781 HMDB00752 12284
D-Sedoheptulose 7-phosphate 39.13 290.0403 1.261 CBIDVWSRUUODHL-QTSLKERKSA-N 1503 17216052 HMDB01068 22833559
4-Amino-4-deoxypentopyranose 28.57 149.06779 1.562
Prostaglandin F3a 14.29 352.22497 7.908
NP-018716 26.32 216.1356 9.822
PHENYLBUTYRIC ACID 18.75 164.0827 10.456 OBKXEAXTFZPCHS-UHFFFAOYSA-N 3074 4611 HMDB00543 4775
5-Hydantoinpropionic acid 11.43 172.04742 2.279
CAPSO 19.05 237.10311 7.243 INEWUCPYEUEQTN-UHFFFAOYSA-N 2628 2015277 2733480
Avenein 50 314.10028 5.194
Diacetyl 10 86.03543 1.994 QSJXEFYPDANLFS-UHFFFAOYSA-N 130 630 HMDB03407 C00741 650
Flavin mononucleotide (FMN) 14.29 456.10466 6.169 FVTCRASFADXXNN-SCRDCRAPSA-N 589 690 HMDB01520 C00061 643976
3-Oxooctanoic acid 27.45 158.09328 9.2
Benzoic acid 35.71 122.03548 8.757 WPYMKLBDIGXBTP-UHFFFAOYSA-N 332 238 HMDB01870 C00180 243
3-(3,4-Dihydroxyphenyl)-2-(sulfooxy)propanoic acid 32.61 278.00945 2.017
2-Keto-glutaramic acid 22.16 145.03654 1.813
Cholic acid 33.33 408.28733 11.214 BHQCQFFYRZLCQQ-OELDTZBJSA-N 344 192176 HMDB00619 C00695 221493
3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-on 28.7 178.04674 1.569
L-Cysteinylglycine disulfide 12.5 297.04552 1.365
Imidazolelactic acid 13.79 156.05244 1.877 JTYMXXCJQKGGFG-UHFFFAOYSA-N 443 404046 HMDB02320 459122
hydroxycitric acid 42.11 208.02136 1.991
n-Butyl lactate 19.35 146.09315 8.617
6-Hydroxycaproic acid 14.29 132.07746 7.065 IWHLYPDWHHPVAA-UHFFFAOYSA-N 1203 13835 HMDB12843 C06103 14490
Ethyl 3-hydroxybutyrate 12.24 132.07747 6.731 OMSUIQOIVADKIM-UHFFFAOYSA-N 6580 56334 HMDB40409 62572
4-(octyloxy)benzoic acid 15.38 250.15665 13.727
guaiacol sulfate 12.5 204.0086 4.897
Z-Maleylacetic acid 9.71 158.02046 2.212
N-Tridecanoylglycine 10 271.21464 11.177
N-Nonanoylglycine 9.68 215.15153 8.637
Isovalerylglutamic acid 40.94 231.11023 6.377
DL-4-Hydroxyphenyllactic acid 30.77 182.05705 6.006 JVGVDSSUAVXRDY-UHFFFAOYSA-N 312 9010 HMDB00755 C03672 9378
Hexanoic acid 18.37 116.08245 9.609 FUZZWVXGSFPDMH-UHFFFAOYSA-N 2710 8552 HMDB00535 C01585 8892
Capryloylglycine 12.5 201.13579 9.407 SAVLIIGUQOSOEP-UHFFFAOYSA-N 339 76040 HMDB00832 84290
Cysteine-glutathione disulfide 28.13 426.08788 1.419
porphobilinogen 10.2 226.09483 4.964 QSHWIQZFGQKFMA-UHFFFAOYSA-N 1330 995 HMDB00245 C00931 1021
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 19.44 268.16743 9.7
Caprylic acid 21.05 144.11388 11.729 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
Aminohippuric acid 15.38 194.06841 6.005 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid 22.22 247.9989 5.507
4-Pyridoxic acid 10 183.05228 3.95 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723
8-Amino-7-oxononanoic acid 14.29 187.12003 8.644
D-4-PHOSPHOERYTHRONIC ACID 22.47 216.00289 2.646
2,3,4,5-Tetrahydroxypentanal 19.23 150.0518 1.518
cyclo-Dopa 5-O-glucoside 36.96 357.10579 1.651
N-(tert-Butoxycarbonyl)-L-leucine 11.11 231.14696 5.912
2374 15.07 190.08344 6.142
4-Toluic acid 18.75 136.05125 8.731 LPNBBFKOUUSUDB-UHFFFAOYSA-N 1497 7190 HMDB29635 C01454 7470
Decanoic acid 31.25 172.14532 13.554 GHVNFZFCNZKVNT-UHFFFAOYSA-N 2726 2863 HMDB00511 C01571 2969
IpA 16 189.07817 9.547
2-Ethylglutaric acid 33.33 160.07246 6.868
cis-5,8,11,14,17-Eicosapentaenoic acid 37.5 302.22449 16.277
Dodecanedioic acid 14.29 230.15128 10.499 TVIDDXQYHWJXFK-UHFFFAOYSA-N 1182 12213 HMDB00623 C02678 12736
Glu-Glu 48.15 276.09563 1.621
DL-Mevalonic acid 28.71 148.07248 2.666 KJTLQQUUPVSXIM-UHFFFAOYSA-N 1338 436 HMDB00227 449
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate 15.38 246.01939 6.474
Aceglutamide 36.84 188.07883 1.656 KSMRODHGGIIXDV-YFKPBYRVSA-N 496 158492 182230
8-Iso-15-keto-prostaglandin-F2ß 11.11 352.22498 8.338
4-IMIDAZOLEPYRAVIC ACID 9.52 154.03684 2.04
N-feruloylglycine 18.18 251.07918 7.007
Prostaglandin K1 14.29 352.2249 9.017 KJWZYMMLVHIVSU-IYCNHOCDSA-N 9800 17220785 16061102
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 40 191.0785 2.112
asn-val 16.67 231.12147 2.844
Docosapentaenoic acid 40 330.25585 17.7 YUFFSWGQGVEMMI-JLNKQSITSA-N 6893 4593750 HMDB06528 C16513 5497182
phosphopantothenic acid 13.51 299.07688 2.023
2-(Acetylamino)hexanoic acid 13.73 173.10427 7.088 JDMCEGLQFSOMQH-UHFFFAOYSA-N 3771 270648 306142
N-Acetylleucylleucine 13.7 286.1893 6.115
3-Phenyllactic acid 25 166.06203 7.734 VOXXWSYKYCBWHO-UHFFFAOYSA-N 311 3715 HMDB00563 C05607 3848
Bergenin 10.26 328.07923 5.327
cis-4-Decenedioic acid 23.53 200.10423 8.702
3-Methylazelaic acid 26.32 202.11984 7.223
D-Xylulosonic acid 54.55 164.03101 1.617
(4R)-5-Hydroxy-L-leucine 11.34 147.08835 5.277
gamma-Glutamyl-N~5~-acetylornithine 30.61 303.1431 5.732
LT9970000 11.11 251.15183 15.064 QTDRLOKFLJJHTG-UHFFFAOYSA-N 1630 39512 C18912 43359
Resolvin E1 26.32 350.20931 8.394 AOPOCGPBAIARAV-OTBJXLELSA-N 9922 8648499 10473088
2-Hydroxyhippuric acid 15.63 195.05246 7.643 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253
asp-ile 40 246.12128 4.576
MFCD12546417 12.12 189.9928 5.249 LTPDITOEDOAWRU-UHFFFAOYSA-N 185 164229 C06674 189003
(2S)-2-Amino-8-oxodecanoic acid 26.8 201.13581 9.091
1-nonanoic acid 22.22 158.12958 7.703 FBUKVWPVBMHYJY-UHFFFAOYSA-N 2893 7866 HMDB00847 C01601 8158
5-Hydroxyvalproic acid 28 160.10893 7.482
ent-Prostaglandin F2a 26.32 354.24055 10.032
Ne-Acetyllysine 22 188.1152 1.567 DTERQYGMUDWYAZ-ZETCQYMHSA-N 501 83801 HMDB00206 C02727 92832
2-Naphthalenesulfonic acid 15.79 208.01875 6.996 KVBGVZZKJNLNJU-UHFFFAOYSA-N 979 8113 C16202 8420
8-(5-Pentyl-2-furyl)octanoic acid 12.5 280.20376 12.959
Myrmicacin 30.77 188.14043 11.027 FYSSBMZUBSBFJL-UHFFFAOYSA-N 200 24790 HMDB02203 26612
(2R,3S)-3-isopropylmalic acid 38.89 176.06764 4.807
Val-Leu 15.15 230.16265 5.755
2-Aminooctanedioic acid 22.58 189.09927 6.428 YOFPFYYTUIARDI-UHFFFAOYSA-N 3297 70327 77937
D-Alanyl-D-alanine 12.24 160.08374 1.588 DEFJQIDDEAULHB-QWWZWVQMSA-N 375 4573916 HMDB03459 C00993 5460362
N-Acetylnorvaline 25.77 159.0885 5.088 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106
Leu-Val 19.15 230.16256 6.404
(Ac)2-L-Lys-D-Ala 16.67 301.16365 7.807
2-Hydroxymyristic acid 15 244.20349 12.134 JYZJYKOZGGEXSX-UHFFFAOYSA-N 6788 1508 HMDB02261 1563
4-ACETAMIDOBUTYRIC ACID 15.41 145.07281 2.859 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189
sedoheptulose 1,7-bisphosphate 39.13 370.00487 1.245
n-heptanoic acid 20.63 130.09816 7.708 MNWFXJYAOYHMED-UHFFFAOYSA-N 2836 7803 HMDB00666 C17714 8094
Myristic acid 12.5 228.20838 17.059 TUNFSRHWOTWDNC-UHFFFAOYSA-N 6728 10539 11005
glu-leu 33.33 260.13711 2.873
NP-002089 10 250.15659 15.267
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 20.83 162.08818 5.378
pentahomomethionine 14.29 219.12868 9.059
10-HDA 16.92 186.12474 7.724 QHBZHVUGQROELI-SOFGYWHQSA-N 6701 4472163 5312738
Lauric acid 33.33 200.17685 14.498 POULHZVOKOAJMA-UHFFFAOYSA-N 3015 3756 HMDB00638 C02679 3893
Tetradecanedioic acid 17.65 258.18292 11.824 HQHCYKULIHKCEB-UHFFFAOYSA-N 1652 12630 HMDB00872 13185
3-Hydroxynonanoic acid 41.67 174.12463 10.682
asp-leu 39.02 246.12124 2.637
Glycyl-L-leucine 17.39 188.11531 4.595 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
Indole-3-lactic acid 24.14 205.07327 8.059 XGILAAMKEQUXLS-UHFFFAOYSA-N 450 83867 HMDB00671 C02043 92904
(5Z,8Z)-5,8-Tetradecadienoic acid 33.33 224.17706 14.862
?17-6-keto prostaglandin F1a 15 350.20929 8.241
Homovanillic acid sulfate 10.53 262.01472 5.652
MFCD00070502 13.16 104.04742 2.149
Acamprosate 12.5 181.04019 4.43 AFCGFAGUEYAMAO-UHFFFAOYSA-N 986 64300 HMDB14797 71158
dihydroxyphenylalanine 29.55 197.06803 2.254
L-gamma-Glutamyl-L-leucine 29.73 260.13713 3.193
cis-4-Octenedioic acid 15 172.07261 7.02
leu-phe 27.59 278.1628 7.76
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 10.91 169.10934 9.162
Homovanillic acid 19.23 182.0571 7.058 QRMZSPFSDQBLIX-UHFFFAOYSA-N 1296 1675 HMDB00118 C05582 1738
16-Hydroxyhexadecanoic acid 40 272.23503 17.079 UGAGPNKCDRTDHP-UHFFFAOYSA-N 2551 10034 C18218 10466
5-[({(2R,4S,5R)-5-[1-Methyl-3-(2-thienyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-5-oxopentanoic acid 23.08 416.18653 9.413 VYBHBSBDHQAFGG-XHSDSOJGSA-N 9054 21380902 40779355
(2,4-Dihydroxyphenyl)(oxo)acetic acid 10.34 182.02038 6.049
N-Acetyl-L-leucine 13.11 173.10426 6.433 WXNXCEHXYPACJF-ZETCQYMHSA-N 512 1918 HMDB11756 C02710 70912
Palmitoleic Acid 25 254.22429 17.349
Methyl salicylate 17.65 152.04626 8.831 OSWPMRLSEDHDFF-UHFFFAOYSA-N 7289 13848808 HMDB34172 4133
anticapsin 9.76 199.08377 4.795
MBP 11.11 222.08851 8.604 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575
2-Hydroxy-4-(7-hydroxy-3,5-dimethoxy-4-oxo-4H-chromen-2-yl)benzyl beta-D-glucopyranoside 25 506.14253 8.295
12-Hydroxylauric acid 75 216.17195 12.795 ZDHCZVWCTKTBRY-UHFFFAOYSA-N 281 71366 HMDB02059 C08317 79034
8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid 14.29 320.2349 14.238 NLUNAYAEIJYXRB-VYOQERLCSA-N 1444 4446278 HMDB04679 C14776 5283154
MFCD00137562 12.5 236.17714 15.027
NP-008309 26.92 207.08893 7.675
12-Hydroxydodecanoic acid 11.11 216.172 10.7 ZDHCZVWCTKTBRY-UHFFFAOYSA-N 281 71366 HMDB02059 C08317 79034
5-OxoETE 12.5 318.21933 12.675 MEASLHGILYBXFO-XTDASVJISA-N 9774 4446283 5283159
[2,4,6-Trihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]acetic acid 12 252.09965 11.059
6-(5-Hydroxy-2-methyl-4-oxo-1(4H)-pyridinyl)norleucine 12.5 254.12651 5.723
D-Glucosamine 6-phosphate 15.15 259.04591 1.623 XHMJOUIAFHJHBW-UKFBFLRUSA-N 7184 388356 HMDB01254 C00352 439217
RH0365500 10.84 159.12491 6.952 AKVBCGQVQXPRLD-UHFFFAOYSA-N 1794 62727 HMDB00991 69522
10-Hydroxydecanoic acid 30.77 188.14038 11.598 YJCJVMMDTBEITC-UHFFFAOYSA-N 280 66903 C02774 74300
trp-glu 31.37 333.13265 6.914
(+/-)11(12)-EET 20 320.23488 14.421 DXOYQVHGIODESM-LZXKBWHHSA-N 9807 23208913 40490664
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 46.43 330.24054 10.005 DNWUYCUUEGGVPR-CLTKARDFSA-N 7727 23550999 24066906
Propylparaben 9.76 180.07774 10.871 QELSKZZBTMNZEB-UHFFFAOYSA-N 2880 6907 HMDB32574 7175
(+/-)12(13)-DiHOME 27.27 296.23502 14.084 CQSLTKIXAJTQGA-FLIBITNWSA-N 6638 8412123 10236635
4-Ethyl-2,6-dihydroxyphenyl hydrogen sulfate 22.22 234.01953 6.657
3-oxopalmitic acid 25 270.21941 13.948
2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile 12.5 224.03502 16.162 CJYHZWCJBJAKAD-FNORWQNLSA-N 4093 2099038 2820809
Leu-Leu 21.43 244.1784 7.084
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid 10 196.07041 7.595 NDXWYVRAUFPPEJ-UHFFFAOYSA-N 7617 15875104 17760167
Prostaglandin B1 20 336.22998 10.482 YBHMPNRDOVPQIN-VSOYFRJCSA-N 563 4444076 HMDB02982 C00959 5280388
Hexadecanedioic acid 25 286.21435 13.196 QQHJDPROMQRDLA-UHFFFAOYSA-N 2712 10027 HMDB00672 C19615 10459
D-PANTOTHENIC ACID 22.86 219.11018 2.627 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
Cladinose 30 176.10408 6.08
L-decyline 12.5 187.1564 5.911
6-[(6-Aminohexanoyl)amino]hexanoic acid 11.36 244.17834 7.219
L-alpha-Aspartyl-L-phenylalanine 38 280.10579 6.249 YZQCXOFQZKCETR-UWVGGRQHSA-N 327 2564796 HMDB00706 93078
3-Hydroxysuberic acid 30.77 190.08343 5.592
Gly-Phe 23.64 222.09998 6.116
2-Hydroxy-1-(4-methoxyphenyl)propyl hexopyranoside 34.85 344.14723 9.108
13,14-Dihydro-15-keto Prostaglandin J2 23.26 316.2036 9.624
N-Acetyl-L-cysteine 10.71 163.02939 7.414 PWKSKIMOESPYIA-BYPYZUCNSA-N 511 11540 HMDB01890 12035
1794967 13.04 285.23027 14.064
asp-cys 25 236.04597 1.984
N-Phenylacetylglutamine 50 264.11059 6.695 JFLIEFSWGNOPJJ-JTQLQIEISA-N 541 83292 HMDB06344 C04148 92258
Leucyltyrosine 38.89 294.158 6.136
DL-Cerulenin 11.43 223.12028 10.063
4-(2-Aminophenyl)-2,4-dioxobutanoic acid 18.18 207.0526 6.628
3-oxolauric acid 26.32 214.15635 11.964
Threonylleucine 11.11 232.14175 7.19
Limaprost 10.53 380.25618 9.558
N-Phenylacetylglutamic acid 47.06 265.09505 7.34
(3S,9aS)-3-(1H-Imidazol-5-ylmethyl)tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione 11.11 248.12573 7.286
5-(1,2-Dihydroxy-2-propanyl)-2-methyl-1,3-cyclohexanediol 16.67 204.1356 8.288
METABOLITES_END
#END