#METABOLOMICS WORKBENCH bhoffmann18_20230626_900002 DATATRACK_ID:4117 STUDY_ID:ST002759 ANALYSIS_ID:AN004482 PROJECT_ID:PR001719 VERSION 1 CREATED_ON June 26, 2023, 9:34 am #PROJECT PR:PROJECT_TITLE SD Rat Metabolomics in Response to Salt PR:PROJECT_TYPE Untargeted Four-Mode Metabolomics PR:PROJECT_SUMMARY This study analyzed the effects of a high salt (HS; 4.0% NaCl) diet upon the PR:PROJECT_SUMMARY kidney, arterial plasma, and renal venous plasma metabolomic profiles of normal PR:PROJECT_SUMMARY Sprague-Dawley rats. PR:INSTITUTE Medical College of Wisconsin PR:DEPARTMENT Physiology PR:LABORATORY Dr. Allen W. Cowley PR:LAST_NAME Cowley PR:FIRST_NAME Allen PR:ADDRESS 8701 W. Watertown Plank Rd, Milwaukee, WI 53226 PR:EMAIL cowley@mcw.edu PR:PHONE 414-955-8277 PR:FUNDING_SOURCE NHLBI PR:CONTRIBUTORS Satoshi Shimada, Brian R. Hoffmann, Chun Yang, Theresa Kurth, Andrew S. Greene, PR:CONTRIBUTORS Mingyu Liang, Ranjan K. Dash, Allen W. Cowley Jr #STUDY ST:STUDY_TITLE Metabolic responses of normal rat kidneys to a high salt intake (Kidney cortex) ST:STUDY_TYPE Time-course metabolomics experiment ST:STUDY_SUMMARY In this study, novel methods were developed which allowed continuous (24/7) ST:STUDY_SUMMARY measurement of arterial blood pressure and renal blood flow in freely moving ST:STUDY_SUMMARY rats and the intermittent collection of arterial and renal venous blood to ST:STUDY_SUMMARY estimate kidney metabolic fluxes of O2 and metabolites. Specifically, the study ST:STUDY_SUMMARY determined the effects of a high salt (HS; 4.0% NaCl) diet upon whole kidney O2 ST:STUDY_SUMMARY consumption and arterial and renal venous plasma metabolomic profiles of normal ST:STUDY_SUMMARY Sprague-Dawley rats. A separate group of rats was studied to determine changes ST:STUDY_SUMMARY in the cortex and outer medulla tissue metabolomic profiles before and following ST:STUDY_SUMMARY the switch from a 0.4% to 4.0% NaCl diet. ST:INSTITUTE Medical College of Wisconsin ST:DEPARTMENT Physiology ST:LABORATORY Dr. Allen W. Cowley ST:LAST_NAME Cowley ST:FIRST_NAME Allen ST:ADDRESS 8701 W. Watertown Plank Rd, Milwaukee, WI 53226 ST:EMAIL cowley@mcw.edu ST:PHONE 4149558277 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_1 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_2 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_3 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_4 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_4; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_5 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_5; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_6 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_6; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_7 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_7; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20211007_Blank_Cowley3_C18pos_8 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Plasma; RAW_FILE_NAME=20211007_Blank_Cowley3_C18pos_8; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_2_27-406_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_2_27-406_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_2_27-406_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_2_27-406_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_29-413_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_29-413_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_29-413_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_29-413_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_25-405_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_25-405_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_25-405_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_25-405_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_23-402_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_23-402_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_23-402_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_23-402_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_21-391_C18pos Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_21-391_C18pos; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_21-391_C18pos_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_21-391_C18pos_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_11-417_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_11-417_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_11-417_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_11-417_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_15-429_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_15-429_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_15-429_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_15-429_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_19-463_C18pos Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_19-463_C18pos; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_19-463_C18pos_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_19-463_C18pos_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18pos; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_5-468_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_5-468_C18pos; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_5-468_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_5-468_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18pos; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18pos; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_1-466_C18pos Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_1-466_C18pos; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_1-466_C18pos_rep Treatment:LS | Source:Cortex Instrument Mode=C18positive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_1-466_C18pos_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3_20220108155548 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18pos_10uL_3_20220108155548; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_1 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_1; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_2 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_2; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_3 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18pos_3_20220108145336 Treatment:n/a | Source:n/a Instrument Mode=C18positive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18pos_3_20220108145336; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_23-402_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_23-402_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_23-402_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_23-402_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_25-405_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_25-405_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_3_25-405_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_3_25-405_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_21-391_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_21-391_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_5_21-391_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_5_21-391_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_29-413_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_29-413_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_10_29-413_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_10_29-413_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_27-406_C18neg Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_27-406_C18neg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_14_27-406_C18neg_rep Treatment:HS14 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_14_27-406_C18neg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_1_17-434_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_1_17-434_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_19-463_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_19-463_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_4_19-463_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_4_19-463_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_7_13-421_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_7_13-421_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_15-429_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_15-429_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_13_15-429_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_13_15-429_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_11-417_C18neg Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_11-417_C18neg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_15_11-417_C18neg_rep Treatment:HS21 | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_15_11-417_C18neg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_1-466_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_1-466_C18neg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_6_1-466_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_6_1-466_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18neg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_8_9-470_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_8_9-470_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_5-468_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_5-468_C18neg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_9_5-468_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_9_5-468_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18neg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_11_7-469_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_11_7-469_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18neg Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18neg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_12_3-467_C18neg_rep Treatment:LS | Source:Cortex Instrument Mode=C18negative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_12_3-467_C18neg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3_20220110001401 Treatment:n/a | Source:Cortex Pool Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3_20220110001401; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_2 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_3 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220107_Cowley3_Blank_C18neg_3_20220109231151 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220107_Cowley3_Blank_C18neg_3_20220109231151; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_1 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_1; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_2 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_2; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_3 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_3; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220111_Cowley3_Blank_C18neg_4 Treatment:n/a | Source:n/a Instrument Mode=C18negative; Biological Replicate=n/a; CF=OM; RAW_FILE_NAME=20220111_Cowley3_Blank_C18neg_4; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_1_27-406_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_1_27-406_HILICpos; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_1_27-406_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_1_27-406_HILICpos_rep; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_2_23-402_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_2_23-402_HILICpos; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_2_23-402_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_2_23-402_HILICpos_rep; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_3_25-405_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_3_25-405_HILICpos; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_3_25-405_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_3_25-405_HILICpos_rep; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_12_29-413_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_12_29-413_HILICpos; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_12_29-413_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_12_29-413_HILICpos_rep; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_13_21-391_HILICpos Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_13_21-391_HILICpos; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_13_21-391_HILICpos_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_13_21-391_HILICpos_rep; Sample Type=Sample; Sample Group=HS14 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_4_19-463_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_4_19-463_HILICpos; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_4_9-463_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_4_9-463_HILICpos_rep; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_6_17-434_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_6_17-434_HILICpos; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_6_17-434_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_6_17-434_HILICpos_rep; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_8_15-429_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_8_15-429_HILICpos; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_8_15-429_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_8_15-429_HILICpos_rep; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_11_11-417_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_11_11-417_HILICpos; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_11_11-417_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_11_11-417_HILICpos_rep; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_14_13-421_HILICpos Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_14_13-421_HILICpos; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_14_13-421_HILICpos_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_14_13-421_HILICpos_rep; Sample Type=Sample; Sample Group=HS21 SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_5_1-466_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_5_1-466_HILICpos; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_5_1-466_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_5_1-466_HILICpos_rep; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_7_7-469_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_7_7-469_HILICpos; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_7_7-469_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_7_7-469_HILICpos_rep; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_9_3-467_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_9_3-467_HILICpos; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_9_3-467_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_9_3-467_HILICpos_rep; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_10_9-470_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_10_9-470_HILICpos; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_10_9-470_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_10_9-470_HILICpos_rep; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_15_5-468_HILICpos Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_15_5-468_HILICpos; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_15_5-468_HILICpos_rep Treatment:LS | Source:Cortex Instrument Mode=HILICpositive; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_15_5-468_HILICpos_rep; Sample Type=Sample; Sample Group=LS SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_1_20220114102319 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_1_20220114102319; Sample Type=Blank; Sample Group=n/a SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_1_20220114125731 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_1_20220114125731; Sample Type=Quality Control; Sample Group=n/a SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_2 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_2; Sample Type=Blank; Sample Group=n/a SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_2; Sample Type=Quality Control; Sample Group=n/a SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_3 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_3; Sample Type=Blank; Sample Group=n/a SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_3; Sample Type=Quality Control; Sample Group=n/a SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Blank_HILICpos_4 Treatment:n/a | Source:n/a Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Blank_HILICpos_4; Sample Type=Blank; Sample Group=n/a SUBJECT_SAMPLE_FACTORS - 20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_4 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICpositive; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220113_Cowley3_Cortex_QC-Pool_HILICpos_10uL_4; Sample Type=Quality Control; Sample Group=n/a SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_2_23-402_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_2_23-402_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_2_23-402_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_2_23-402_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_3_25-405_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_3_25-405_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_3_25-405_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_3_25-405_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_5_29-413_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_5_29-413_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_5_29-413_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_5_29-413_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_10_27-406_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_10_27-406_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_10_27-406_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_10_27-406_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_13_21-391_HILICneg Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_13_21-391_HILICneg; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_13_21-391_HILICneg_rep Treatment:HS14 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_13_21-391_HILICneg_rep; Sample Type=Sample; Sample Group=HS14, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_7_17-434_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_7_17-434_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_7_17-434_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_7_17-434_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_8_19-463_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_8_19-463_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_8_19-463_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_8_19-463_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_9_15-429_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_9_15-429_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_9_15-429_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_9_15-429_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_12_11-417_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_12_11-417_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_12_11-417_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_12_11-417_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_15_13-421_HILICneg Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_15_13-421_HILICneg; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_15_13-421_HILICneg_rep Treatment:HS21 | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_15_13-421_HILICneg_rep; Sample Type=Sample; Sample Group=HS21, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_1_1-466_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_1_1-466_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_1_1-466_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR1; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_1_1-466_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_4_3-467_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_4_3-467_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_4_3-467_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR2; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_4_3-467_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_6_5-468_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_6_5-468_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_6_5-468_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR3; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_6_5-468_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_11_9-470_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_11_9-470_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_11_9-470_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR5; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_11_9-470_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_14_7-469_HILICneg Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_14_7-469_HILICneg; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_14_7-469_HILICneg_rep Treatment:LS | Source:Cortex Instrument Mode=HILICnegative; Biological Replicate=BR4; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_14_7-469_HILICneg_rep; Sample Type=Sample; Sample Group=LS, Cortex SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_1 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_1; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_2 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_2; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_3 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_3; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_4 Treatment:n/a | Source:Cortex Pool Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_4; Sample Type=Quality Control; Sample Group=n/a, Cortex Pool SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_1 Treatment:n/a | Source:n/a Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_1; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_2 Treatment:n/a | Source:n/a Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_2; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_3 Treatment:n/a | Source:n/a Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_3; Sample Type=Blank; Sample Group=n/a, n/a SUBJECT_SAMPLE_FACTORS - 20220118_Cowley3_Blank_HILICneg_4 Treatment:n/a | Source:n/a Instrument Mode=HILICnegative; Biological Replicate=n/a; CF=Cortex; RAW_FILE_NAME=20220118_Cowley3_Blank_HILICneg_4; Sample Type=Blank; Sample Group=n/a, n/a #COLLECTION CO:COLLECTION_SUMMARY Plasma was collected through an arterial and renal venous catheter throughout CO:COLLECTION_SUMMARY the study (200 µL of arterial and renal venous blood were sampled at the day 7, CO:COLLECTION_SUMMARY 14, and 21). Overnight urine (18 hours) from the day before the blood draw was CO:COLLECTION_SUMMARY collected on ice. The kidneys were collected either at 14 days of HS (HS14) or CO:COLLECTION_SUMMARY 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected for CO:COLLECTION_SUMMARY comparison. The collected kidneys (n=5 for each group for metabolomics) were CO:COLLECTION_SUMMARY dissected to cortex and outer medulla and snap frozen with liquid nitrogen. CO:COLLECTION_SUMMARY Plasma, urine and tissue were stored in -80°C until further analysis. CO:SAMPLE_TYPE Kidney cortex CO:STORAGE_CONDITIONS -80? #TREATMENT TR:TREATMENT_SUMMARY Rats (n=7, 10-11 weeks of age) were performed renal blood flow (RBF) probe TR:TREATMENT_SUMMARY implantation and femoral arterial catheterization5. Briefly, rats were TR:TREATMENT_SUMMARY anesthetized with isoflurane and arterial catheter was inserted. Following an TR:TREATMENT_SUMMARY abdominal incision, RBF probe was implanted on left renal artery and the cable TR:TREATMENT_SUMMARY was exposed at nape of the neck via the subcutaneous route. In addition to the TR:TREATMENT_SUMMARY RBF probe implantation, renal venous catheter was inserted through the femoral TR:TREATMENT_SUMMARY vein and placed in the left renal vein and secured to the luminal wall with 10-0 TR:TREATMENT_SUMMARY nylon. RBF and BP via arterial line were measured by conscious freely moving TR:TREATMENT_SUMMARY rats and recorded on average of every minute for 24 h/day. After 7-10 days of TR:TREATMENT_SUMMARY recovery period, 200 µL of arterial and renal venous blood were sampled and TR:TREATMENT_SUMMARY that blood was replaced from donor rats before and following 7, 14 and 21 days TR:TREATMENT_SUMMARY after the switch in diet from 0.4% (LS) to 4.0% (HS) salt diet (Dyets Inc, TR:TREATMENT_SUMMARY Bethlehem, PA). Overnight urine (18 hours) from the day before the blood draw TR:TREATMENT_SUMMARY was collected on ice. The kidneys were collected either at 14 days of HS (HS14) TR:TREATMENT_SUMMARY or 21 days of HS (HS21). The kidneys of only LS fed SD rats were also collected TR:TREATMENT_SUMMARY for comparison. The collected kidneys (n=5 for each group for metabolomics and TR:TREATMENT_SUMMARY mRNAseq analysis) were dissected to cortex and outer medulla and snap frozen TR:TREATMENT_SUMMARY with liquid nitrogen. Plasma, urine and tissue were stored in -80°C until TR:TREATMENT_SUMMARY further analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma/Urine Metabolite Extraction. Metabolites were extracted from 20 µL of SP:SAMPLEPREP_SUMMARY plasma and 20 µL of urine from each SD rat in the study according to standard SP:SAMPLEPREP_SUMMARY operating procedures in the Mass Spectrometry and Protein Chemistry Service at SP:SAMPLEPREP_SUMMARY The Jackson Laboratory34. Metabolites were extracted using 500 µL of an ice SP:SAMPLEPREP_SUMMARY cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) buffer; the sample was SP:SAMPLEPREP_SUMMARY part of the water fraction. Caffeine, 1-napthylamine, and 9-anthracene SP:SAMPLEPREP_SUMMARY carboxylic acid were all added at 0.5 ng/ µL in the extraction buffer as SP:SAMPLEPREP_SUMMARY internal standards. Each sample was then vortexed for 30 seconds on the highest SP:SAMPLEPREP_SUMMARY setting, subject to one minute of mixing with the Tissue Lyser II in pre-chilled SP:SAMPLEPREP_SUMMARY cassettes, and then sonicated at 30 Hz for 5 minutes of 30 seconds on 30 seconds SP:SAMPLEPREP_SUMMARY off in an ice water bath. Samples were then placed in the -20°C freezer SP:SAMPLEPREP_SUMMARY overnight (16 hours) for extraction. Following the extraction, samples were SP:SAMPLEPREP_SUMMARY centrifuged at 21,000 x g at 4°C and supernatant from each metabolite extract SP:SAMPLEPREP_SUMMARY was equally divided into five 2 mL microcentrifuge tubes. Each sample SP:SAMPLEPREP_SUMMARY supernatant was divided into five equal volume aliquots, one for each of the SP:SAMPLEPREP_SUMMARY four modes and the rest to create equal representation pools of all samples, one SP:SAMPLEPREP_SUMMARY for each mode. Each aliquot was then dried down using a vacuum centrifuge for SP:SAMPLEPREP_SUMMARY storage at -80°C until further use. Tissue Metabolite Extraction. Metabolites SP:SAMPLEPREP_SUMMARY were extracted from 20 mg of kidney cortex and medulla from each SD rat in the SP:SAMPLEPREP_SUMMARY study according to standard operating procedures in the Mass Spectrometry and SP:SAMPLEPREP_SUMMARY Protein Chemistry Service at The Jackson Laboratory34 as described for the SP:SAMPLEPREP_SUMMARY plasma and urine samples with slight modification. Metabolites were extracted SP:SAMPLEPREP_SUMMARY using 1000 µL of an ice cold 2:2:1 methanol:acetonitrile:water (MeOH:ACN:H2O) SP:SAMPLEPREP_SUMMARY buffer containing internal standards as above per 20 mg of sample to ensure the SP:SAMPLEPREP_SUMMARY extraction equivalents were normalized. Each sample had a 5 mm stainless steel SP:SAMPLEPREP_SUMMARY bead added, then were pulverized in extraction buffer for two minutes SP:SAMPLEPREP_SUMMARY usingTissue Lyser II. Samples were then placed in the -20°C freezer overnight SP:SAMPLEPREP_SUMMARY (16 hours) for extraction and the supernatant was collected as with the SP:SAMPLEPREP_SUMMARY urine/plasma samples. Each sample supernatant was divided into five equal volume SP:SAMPLEPREP_SUMMARY aliquots, one for each of the four modes and the rest to create equal SP:SAMPLEPREP_SUMMARY representation pools of all samples, one for each mode. Each aliquot was then SP:SAMPLEPREP_SUMMARY dried down using a vacuum centrifuge for storage at -80°C until further use. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY This chromatography method was utilized for all HILIC negative polarity runs in CH:CHROMATOGRAPHY_SUMMARY this study. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Agilent InfiinityLab Poroshell 120 HILIC-Z (2.1 x 50 mm; 2.7 micron; CH:COLUMN_NAME #689775-924) CH:SOLVENT_A 10 mM ammonium acetate in H2O, pH 9.0 with 0.1% AffinityLab Deactivator CH:SOLVENT_A Inhibitor (Agilent, #5191-3940; Solvent A3) CH:SOLVENT_B 85% ACN with 10 mM ammonium acetate in H2O with 0.1% AffinityLab Deactivator CH:SOLVENT_B Inhibitor (Solvent B3) CH:FLOW_GRADIENT 0-1 minutes at 2% A/98% B, 1-11 minutes from 2% A/98% B to 30% A/70% B, 11-12 CH:FLOW_GRADIENT minutes from 30% A/70% B to 40% A/60% B, 12-16 minutes from 40% A/60% B to 95% CH:FLOW_GRADIENT A/5% B, was held at 95% A/5% B from 16-18 minutes, 18-20 minutes from 95% A/5% B CH:FLOW_GRADIENT to 2% A/98% B, and was re-equilibrated from 20-25 minutes at 2% A/98% B CH:FLOW_RATE 0.1 mL/minute CH:COLUMN_TEMPERATURE 25C CH:INTERNAL_STANDARD Caffeine, 1-napthylamine, and 9-anthracene carboxylic acid were all added at 0.5 CH:INTERNAL_STANDARD ng/ µL in the extraction buffer as internal standards #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME The Jackson Laboratory Mass Spectrometry and Protein Chemistry Lab #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS HILIC negative kidney cortex data: The tandem mass spectrometry RAW data files MS:MS_COMMENTS (consisting of MS1 and MS2 spectra collected) were analyzed using Thermo MS:MS_COMMENTS Compound Discoverer (v3.2.0.421). The MS1 and MS2 data was searched against the MS:MS_COMMENTS Thermo mzCloud database, ChemSpider database, Metabolika Pathways, and mzLogic MS:MS_COMMENTS predicted composition in the Compound Discoverer workflow. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area MS_METABOLITE_DATA_START Samples 20220118_Cowley3_Cortex_2_23-402_HILICneg 20220118_Cowley3_Cortex_2_23-402_HILICneg_rep 20220118_Cowley3_Cortex_3_25-405_HILICneg 20220118_Cowley3_Cortex_3_25-405_HILICneg_rep 20220118_Cowley3_Cortex_5_29-413_HILICneg 20220118_Cowley3_Cortex_5_29-413_HILICneg_rep 20220118_Cowley3_Cortex_10_27-406_HILICneg 20220118_Cowley3_Cortex_10_27-406_HILICneg_rep 20220118_Cowley3_Cortex_13_21-391_HILICneg 20220118_Cowley3_Cortex_13_21-391_HILICneg_rep 20220118_Cowley3_Cortex_7_17-434_HILICneg 20220118_Cowley3_Cortex_7_17-434_HILICneg_rep 20220118_Cowley3_Cortex_8_19-463_HILICneg 20220118_Cowley3_Cortex_8_19-463_HILICneg_rep 20220118_Cowley3_Cortex_9_15-429_HILICneg 20220118_Cowley3_Cortex_9_15-429_HILICneg_rep 20220118_Cowley3_Cortex_12_11-417_HILICneg 20220118_Cowley3_Cortex_12_11-417_HILICneg_rep 20220118_Cowley3_Cortex_15_13-421_HILICneg 20220118_Cowley3_Cortex_15_13-421_HILICneg_rep 20220118_Cowley3_Cortex_1_1-466_HILICneg 20220118_Cowley3_Cortex_1_1-466_HILICneg_rep 20220118_Cowley3_Cortex_4_3-467_HILICneg 20220118_Cowley3_Cortex_4_3-467_HILICneg_rep 20220118_Cowley3_Cortex_6_5-468_HILICneg 20220118_Cowley3_Cortex_6_5-468_HILICneg_rep 20220118_Cowley3_Cortex_11_9-470_HILICneg 20220118_Cowley3_Cortex_11_9-470_HILICneg_rep 20220118_Cowley3_Cortex_14_7-469_HILICneg 20220118_Cowley3_Cortex_14_7-469_HILICneg_rep 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_1 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_2 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_3 20220118_Cowley3_Cortex_QC-Pool_HILICneg_10uL_4 20220118_Cowley3_Blank_HILICneg_1 20220118_Cowley3_Blank_HILICneg_2 20220118_Cowley3_Blank_HILICneg_3 20220118_Cowley3_Blank_HILICneg_4 Factors Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS14 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:HS21 | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:LS | Source:Cortex Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:Cortex Pool Treatment:n/a | Source:n/a Treatment:n/a | Source:n/a Treatment:n/a | Source:n/a Treatment:n/a | Source:n/a Trifluoroacetic acid 26172982210 20931097607 21406384579 26542157974 28760501563 22690615014 30070273571 26678111206 25829514042 20645887400 33683038334 28356617164 39531102888 25637585946 19760415182 22034238367 26187772896 21307906483 31260264528 20827675767 26388016961 20375569958 30936976575 21006105994 27232321835 20522949988 24922266808 3452540682 32911637985 32658780234 8717547309 5527596423 6553615625 8532301410 12192380.86 16654325.93 22353249.25 19436299.69 Taurine 10980929389 9857862729 12434829050 9291238517 9202397164 8921027704 8126806822 8496003427 9021213609 7116844749 10440049607 9941310160 10679994247 8988630578 10798190475 8018292290 8388965357 6981540218 11275195490 8407130594 11403184479 8992855304 11402185094 9029100307 10628469071 8849193747 8192978619 719406832.2 11167535979 10743659522 2558991611 2622326760 2616111019 2560701785 3110079.947 7700644.77 9708879.478 6529375.878 hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 5857027.66 585985.0819 34697461.97 11954503.41 2649263.693 47893531.06 1092276.383 789389.3403 859124.7433 793119.7471 10433103.3 5628050.273 9441423.866 22363604.69 3534537.175 10373341.12 8523331.133 2632745.308 9571182.714 7830533.644 12608785.21 4977455.764 48878867.41 7201518.989 934461.2751 13801446.36 7275245.575 3876195.876 13762267.46 4630858.632 2707367987 2399519253 2613044621 2662601071 30961.02179 37833.12824 29799.60884 32839.30655 Hexose 1617902773 1798636792 1772884626 1200062588 2376283678 1577699753 1955649128 1923149005 2844697865 1928334230 1891415585 1962772972 2512774052 2095900334 1893876595 1166911594 2186914760 1958852443 1206092403 1442822609 2748253183 1817030410 2653623885 1814767090 2521880935 1820719448 2979270359 128355633.4 2856868153 3164565345 347800177.2 479869185.4 396103933.1 373818532 680785.8711 1077283.533 1304857.698 1047047.122 Arachidonic acid 2325341442 2291840961 2099398408 1937786765 2035229362 1855903073 2183357886 2024867792 2827953265 2509403528 1560260086 1524760724 1087684312 1036590118 1817565285 1584669563 2587619964 2316200458 2052667263 1700965947 1456013798 1303047599 1721260265 1493556688 1763928737 1563620693 1969834729 178252540.5 1706889795 1801912757 2198843325 2056851479 2065537170 2212394762 543277.1392 471921.1197 502457.0148 545237.6731 Pentadecanoic acid 1909290489 1875147676 60188633.55 1609339396 1738032230 51040685.96 1803478986 1694953121 2334246791 2073338272 1308874560 1268472671 932647436 900262179.3 1491697056 1305657866 2135274938 1914953888 1725779736 1437535382 1235886471 1116280204 1445566452 53340166.01 1485065150 1307667276 1658979609 150551083.7 1509002221 1515156576 1813193065 1696832275 1694653624 1828924596 81528138.1 53762786.57 50455087.47 60618399.58 4-Acetamidobenzoic acid 627916954.8 566036939.1 1072778782 983875845.8 363570949.2 298509877.2 1025696033 793202555.2 110809844.9 77697604.45 1634248745 1254483533 126096525.8 91707914.33 237137902.8 156774772.3 865344918.2 633631868.6 284925203.9 215026950.1 167336760.6 133644132.6 110209898.5 90655313.38 176936515.9 135155766.1 259108359.6 8560102.93 171941834.4 175738681.2 468239966.3 492401179.3 453011927.7 481471065.6 76753.387 82862.81805 88403.52204 178215.7005 DL-Lactic Acid 294243132.4 857882940.5 702592987.9 847818044.5 1161451885 1389384952 726307353.9 1563582190 1153130840 829267340.3 701222310.4 982902217.5 1326806771 705541800.9 811018702.2 574337720.9 982028580.9 778518507.7 1474459406 508914936.9 1033731634 269748334.8 1431759131 376537314.6 1174448560 736318605 1666990111 168341510.3 805341669.7 369664081.2 289170614.3 347189732.9 369405868.5 278325534.4 256460.9611 238318.0976 5696871.719 261811.7332 5-Aminovaleric acid 1226645958 928743587 1143397222 900862442.1 1240431708 981232353.6 1153245839 997143879.8 1219981207 1036221006 1126933148 1055183300 1060600222 822382046.2 1030405757 735618604.9 1148553763 753683375.6 1050368280 748166344.6 1010113516 730556363.8 1053620382 882590785.3 1294072428 1019691101 1312269192 53283912.74 1052026736 1024013892 468524228.9 418115668.5 469582096.6 451720353.3 92003.23782 146760.0271 340650.202 166309.7641 Uracil 1231270983 1113065277 1108854723 981495276.6 1002534206 803905906.6 1160778442 1115930483 915140392 751150695.1 756642258.8 710894203.3 529791441.5 446961577.5 753220617 630637296.5 1210138032 1015435302 709363115.5 598385324.8 426548658.6 365518345.4 562024525.9 487840964.6 725888626.5 604395647.6 618024898.2 39647752.06 473308540.1 465373590.9 827139489.9 889184165.6 836910821.2 844465056.3 414578.0526 632514.0336 805655.6743 794049.3648 erythrose 482645518.5 443080729.6 225200728.1 123419777.5 732380953.7 458572827.2 259698478.8 1171371037 373427093.6 278347641.2 269321829.7 151451761.2 153957268.5 115824242.2 534437016.6 245580429.1 404498036.9 207603663.3 403482858.6 380742846.4 220197688.3 125258887.7 423530102.3 417412055.5 360414391 317157957.5 393661434.6 11643769.61 996660582 534670753 621039064 668231013.3 583882731.4 650978911.8 124515.0385 225588.5622 441737.7624 427732.2657 D-PANTOTHENIC ACID 1012941388 921453223 504148779.9 386026169 704304644.4 504779444.1 636690629 550103168 819392893.3 609507088.4 651216985.3 566713788.8 592534168 481748266.7 712710827.2 501084627.5 700732057.3 540373757.1 609605020.9 472867583.8 717692858.1 519254088.7 801341437.2 611051480.6 916428846.2 627604685.7 831193298 21431161.37 843170286.1 840337207.1 310909575.2 298282235.7 308402210.7 307734740.5 131160.7997 97649.46768 103979.4717 104266.9469 DL-Glutamic acid 690854203 637416578.9 828870676.3 599838471.8 608419396.3 429274635.8 509521404.4 493392917.3 544077135 445978937.2 382657717.6 342786285.3 360565797.3 349564496.2 425500196.9 350077046.1 823176341 627710383.2 617016903.5 543636599.2 932328582.1 745352559.1 665720381.6 551464700.6 524975723.4 389758240.4 1004798742 78139816.14 569963945.1 590578183 32855009.48 34439824.63 30022113.31 34338282.02 1867782.243 4466672.636 4620014.248 4750047.62 DL-ß-Leucine 530905826.1 521288802.8 937484097.4 812511720.8 718085279.1 786546804.9 625849667.8 467923248.7 854276499.2 838862145.4 446715077.6 462686912.4 474681029.3 311698395.9 428733547.1 699268218.7 443073986.7 722199557.5 704514697 672979341.5 820102569.6 953235441.5 524919411.5 643590487.9 599496231.8 876227052.1 500561142.8 126420732.1 431547523.3 383758502.6 642843905.9 605291232 799801387.8 582196166.6 145421.9196 319855.6862 405998.4016 364735.0052 THREONIC ACID, L- 424560730 151394330.5 198516336.2 93499161.67 283738173.1 110221066.2 108315277.4 82805744.87 397317826 228488892 120026000.6 83920431 213088232.4 72881107.31 214753659.2 79270883.43 223878618 196625204.2 304745095.5 372323267.1 675399255.8 256686659.6 601739549.9 270917769.4 863341755.7 728224566.2 806319248.5 1315893.884 580942659.3 435233486.5 1194121.559 1242126.126 1025667.488 1245608.273 228013.867 38585.4499 92772.75585 49881.09028 Linoleic Acid 702833630.5 668284862.6 596219257.5 569488381.9 619694860.2 473439666 577911218.9 542055169.2 699702198.8 601490609.9 401053042.9 380895134.9 370374598.9 298138096.6 378152835.2 332069347.2 566569575.7 517169802.9 523421319.6 459708040.8 780136036.3 677295674.9 870728715.8 760722477.3 693104741.1 588910208.1 757306909.5 68101674.74 574506481.5 576501829.1 563471674.3 616693705.2 513577782.5 598376050.6 1399018.713 1319804.464 1145714.825 1142185.872 L-Phenylalanine 675453813.6 604316787.2 567552758.9 463470029.6 643903435.2 514730214.2 683074516.6 653364165.5 651280447.1 568561250.9 664360729.5 606906649.8 579221560.1 530720739.8 577821028.5 445762092.3 593452423.8 496366109.6 493774545.1 410978405.1 548268531.7 494504469.8 676716682.8 608997521.8 857616739.5 665829021.3 881098178 26845950.5 668710788 678530572.6 414237384.9 384523319.3 378589012.9 419626417.9 109027.4589 115782.884 288935.5143 190946.0811 DL-TYROSINE 696841764.2 571208067.3 588155656.6 466895873.8 662845887.1 509166203.6 545406939.4 547187460.9 687824519.2 501404821.8 481087455.8 483127683.1 463182352.8 372365047.6 530059960.5 375615202.8 568388034.5 462426936.8 506590357 401292250.8 637879977.6 531217697.8 814890251.9 586885667.1 867507937.9 622676235.4 750396409.4 34102289.93 677190580.5 622566528.6 147182165.6 137533829.5 143920679.5 145154653.6 66192.55877 137660.2334 179200.2309 152451.8482 D-(-)-Erythrose 436320736.3 902608100.4 461204730 605149820.2 391729734.4 311981079.7 718175583 385655376.9 490467456.7 399704377.5 427688465.8 345873447.4 528124566.5 453479118.1 456450734.4 387753580.9 427201540.2 441241087.1 355474478.6 408976377.7 563009307.3 359906012.2 747010308.2 453575846.6 634480145.6 437943516 545396161.4 46547495.89 491743261.1 458218132.8 86537806.14 122025945.5 81978795.28 100664369.9 761543.9525 1010984.263 1103288.613 181030.3603 4-Dodecylbenzenesulfonic acid 88505564.84 80962034.2 103859517.7 90511778.44 151107431.7 127309939.7 124968810.1 132381424.9 831014228.5 669351484.8 145770707 135112157.8 161884999.3 140010667.8 141321405.8 124415988.5 498702519.1 412935635.4 361031739.8 306946312.3 193074906.9 155223633.5 212674608.4 174271502.4 183882370.2 148533426.6 280968197 12564141.55 131259533.2 127504743.9 322309496.6 297426832.9 301690297.7 323971396.1 1664586.373 1832555.214 1738971.849 1636067.073 Oleic Acid 606171250.8 577182157.4 553337699.5 516973651.7 527312069.8 497314973.7 520375061.1 518087443.8 744227887.1 661798539.9 401176891 389277881.1 340049754.4 343190830.8 408895461.6 371040124.7 709254962.7 661079266.3 671023813.5 578657033.7 529193804.1 465504033.7 616649878.1 531921701.7 595800831.9 515346897.6 737752464.2 73812329.71 572646486.5 589715640.1 508286645.5 445230511.6 427858047.9 527264514.8 10453558.61 9399354.017 10066361.5 10461382.01 D-(-)-Glutamine 526169355.9 455464687.2 358955183.7 296830226.8 419579250.4 285718755.9 412355894.2 371447955.2 301280864.9 235596392.1 287574131.8 264525339.1 281997953.9 244110646.5 430539507.3 279881659.9 478681884.1 368783072.3 387978108 290387598.9 664223957.9 542644662.2 551773708.2 409482702.7 466799449.2 316226500.9 587022103.3 30975816.82 519612662.8 508667865.6 36405280.36 38772032.62 35341573.94 37547053.36 499538.9247 895509.1138 1625811.308 1669149.889 3-(METHYLNITROSAMINO)PROPIONITRILE 343567555.4 325519213.6 364567459.9 278400381.4 453837227.4 348175937.3 274760967.2 242872052.6 379790174.3 277022861.4 285582891.5 239007173.3 308080850.7 251905038.7 287288109.2 211057106.7 378862938.7 316996633.5 241643191.8 171767963.4 498955801.1 389840781.7 407999498 315618598.4 558432905.2 416032881.1 677482573.2 31883759.02 377950956.1 352319463.1 408385761.2 398272225.9 400614904.6 407647830 34229.73842 553331.5506 18257.73902 992167.2652 Timonacic 309449591.4 292819200.3 354687251.6 321135710 367590526.9 304440937.1 380203958 335382721.3 320437179.5 277472366.8 74310092.88 65651816.99 144488098.8 127139149.8 112154004.2 78251293.9 139598160.1 121788875.4 143391124.5 109920037.5 229701845.8 159862636.6 296917001.8 258815605.5 341373550.8 274488724.8 398041768.6 6715139.284 705265018.8 625937407.2 222822011.7 225172072.2 229413598.7 220985152 135280.2547 132321.0965 137078.8439 153199.8873 D-Xylonic acid 68520182.22 211677864.4 51489045.07 154218065.1 44574692.55 118777491.3 36226111.42 135752919.1 43392381.96 106557834.5 33572964.58 198598725.9 32815708.22 125121723.5 33165683.18 95715018.78 43306673.15 130156553.1 32450186.36 114629916.4 91149069.56 212953188.7 48335355.35 138611295.6 89770265.03 198376804.5 39184148.45 8777020.063 52401261.2 123023168.5 518748984.3 554275217.5 615105957.8 506294098.3 80059580.54 177277256.3 228524910.2 254980303.8 L-(+)-Tartaric acid 4438264.146 3990532.264 143479933.5 160502089.2 56541961.92 34729567.76 92061177.12 79402118.81 154132595.3 155964347.6 21735984.74 32505106.33 17187611.06 10354104.69 9454829.139 7876076.262 19590513.66 12334498.44 33800542.69 21873240.95 419415.6881 4747324.583 709395.8175 6009125.138 95965569.02 59859914.96 518382771.2 34718812.35 52300130.38 35837276.82 1704527.888 2178576.217 1915601.345 1888586.193 482538.1607 825613.5135 1938341.306 1683996.017 Uric acid 473704932.8 454692261 624381029.6 560867306.4 550404362.4 427149994.6 490338393.6 454956652.1 384021380.4 324123170.4 369171105.8 349939778.7 300890948 265649033.2 334481575.7 255852332.9 483602362.4 363879295.5 366351622.7 328082386.5 568660418.3 467812007.3 466733111.8 384830087.3 360728125.4 282753501.7 419657752.3 24201415.2 320920227 322968655.4 43158234.69 41763286.08 38948557.28 43888640.64 117217.9837 164973.0716 99270.39791 128584.6028 1,5-anhydroglucitol 403076261.1 361672382.2 314630556.9 225288832.6 421025971 340688079.1 257737137.5 231550210.5 423043102.9 346726855.1 510647314.3 469364568.9 580906477.2 563171673.7 427773012.9 320733653 356710817.1 313656739.4 432448194.9 327849087.6 470130646.4 361279049.3 449469080.4 347091085.9 521889814.3 390570198.2 498505728.7 22067313.41 549144067.3 530098367.6 328494834.3 322971887.5 322103013.3 328814388 142112.8055 338736.13 130760.8907 354436.5536 Guanosine 506818290.6 399028457.2 599875565.6 416248106.9 537127935.1 353956803.1 398560931.7 468984648.8 462999949.6 379143133.7 424871448.3 497951253.1 443447351.3 367200001.5 497067248.5 385771871.5 314732105.5 245611517.6 379196786.6 322392762.9 598164667.4 413571679.7 611709116.3 502931297.3 500427548.4 406659083.8 456962902.4 14949911.5 525446176.7 528065473 177060693.1 226897796.4 200095984.4 188749025.4 1563890.032 17044662.61 14219580.87 8323114.15 L-(-)-methionine 301369181.5 260195965.4 341130889.6 264233598.3 346535581.1 261333185.6 493947433.2 419351210.8 550650355.1 394350031.3 320378975.7 300631818.8 241559765.1 203714831.7 325977247.6 207954721.9 219976590 180423261.9 277328040.9 233339467.1 230281767.3 172659481.1 294473156.6 241984965.7 439376404 287012683 425385586 19958595.88 309603878.7 292145049.3 144377063.4 144910986.4 127239424.2 150719892.3 27529.10971 23667.62236 84988.56575 90745.40365 Methylmalonic acid 274885833.6 254273486.5 272904327.2 204106970.4 229941266.5 206661448.7 178293823.2 184054851.1 340942815.8 304948665 181222722.8 163663896.3 206860659.1 162966914.4 215046767 155987436.2 339779890.2 232616306 296310408.5 222981343.5 476007661 296318488 232534173.6 197981532.9 268198579.1 184473194.1 536781687.2 53581996.2 233369324.2 232846325.4 30824290.68 30180496.81 28724895.89 31316263.98 17701327.96 19165135.81 18628173.68 20014091.51 Dodecyl sulfate 49203537.14 49739706.46 94260434.62 78768689.01 235971831.3 208295221.9 96686950.39 89941958.88 173443188.4 138362823.5 104079066.4 106787586.2 192529603.1 171898120.4 184888313.6 142462980 529196222.2 454914694.5 219826082.8 137896317.3 142582180 109304475.7 111630371 112407577.7 104268945.5 80783532.34 400710022.7 12329489.94 370302936.8 352268533.1 180400979.1 167899393.7 174946854.5 178846583.9 3090189.929 2609882.089 2608867.869 2544288.785 Butabarbital 214644455.9 192452835.2 209354753.5 185470876.3 329229185.6 275332008 180359303.5 159017523.6 1248094.337 1594954.535 310639633.9 289524114.4 481349842.8 420064424.8 316953977 248419584.4 230361399.4 194102922.2 215863836.7 174995763.8 270602697 230174298.4 327231383.4 265118782.1 368692471.1 268780933.6 483524933.4 32882444.56 415741971 412943431.3 379101471.1 375980302.2 333581030.7 396563045.8 610172.9716 468100.484 911391.707 1342442.961 Ethyl sulfate 213504211.6 183952625.9 281988926.5 212273885.7 259775212.8 208162958.1 157687832.4 135914647.2 260742032.6 199891227.6 270830912.7 240773324.5 385914377.9 245227320.5 241132886.1 205667646.9 291771545 218940954 275835955.4 230893396.9 312187739.9 239457159.5 296480146.1 240864392.3 393149922 265973348.5 256270468.8 12050744.83 436977688.2 402971489.7 201939526.9 204415555.9 200121069.4 203383945.9 25099.54671 21147.59967 40126.58925 20776.36138 N-Methyl-<scp>D</scp>-aspartic acid 290514262.1 266278506.2 210928929.1 149488055.1 359884603.7 295238695.2 129422705.4 102247905 160450023.6 145040602.8 100752649.5 81743630.71 109501824.7 117376090.5 166358847.3 112691715.1 54207991.17 38200146.17 198986064.7 164623650.7 433113188.6 321046876.4 245090896.3 212154040.7 283945251.1 256321799.7 330587313.4 22348309.41 209746506.9 193219277 5983502.225 8056458.877 4788371.594 7060595.666 42698.2359 2986107.502 1338855.103 1109541.753 Pyruvic acid 359566895.2 296640587.3 328574770.5 271272987.5 382024402.7 331309074.5 236242869.5 190991085.9 213091736.5 165764399.9 216653531 187590942.5 184002280.5 121376645.2 193141766.3 138605537.9 139675552 116767981.1 180473928.3 135213433 296419607.8 226726415.7 276402720.8 200476570 205476800.2 167062403.7 164410324.2 5954565.445 183594028 188294027.9 109242605.4 102885186.8 110311651.9 106758228.3 58743.03974 162947.6502 185028.9198 278369.9886 Isophthalic acid 6463230.396 5861828.812 144059146.4 132233708.1 7961667.435 6168015.456 21296208.3 26751044.77 14219202.95 10358549.89 5046292.644 7929698.986 15165153.44 11630614.77 140423955.6 107789919.5 359605041.9 279003629.1 343353188.1 255706439.7 18123824.15 17555093.86 3115163.049 4466583.174 4400209.058 3522268.083 9050513.902 599441.523 4436404.789 4539375.355 4141865.459 3438765.85 3930163.644 3981203.023 972478.4635 913338.8218 1063150.511 1326289.042 6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 163398092.7 143259978.6 128865060.4 99767159.89 232817024 150696286.9 215371893.5 181407461.4 336794503.9 273544157.8 215054867.4 189438233.7 232944741.7 191388068.1 175914756 153634498.9 188846354.3 230135162 223497266.1 149653537.1 235180038.6 139231280.6 235914219.2 227493856.5 317763609.1 197130028.7 321477432.1 10096001.52 365993191.8 262768812.9 46286931.61 46771483.82 36704090.59 51710714.15 22137.41699 104714.5949 122014.0969 141443.654 4-phenolsulfonic acid 138450344.6 127884276.2 21657452.25 22602686.06 14144949.48 15375953.77 42642548.47 46097910.1 24560431.42 27345960.15 30597903.84 31724031.16 54857362.4 51660474.1 66385107.9 62680652.26 32783374.13 33596116.68 13772690.56 9608696.494 181316421.5 157818298.5 276799227.3 239116040.5 328279753.9 290580846.1 340774078.4 8997172.718 146690457.1 176215971.7 127645669.8 115842735.1 118588529.9 126860220.8 177227.1072 142266.652 140644.1432 140635.3409 L-(+)-Aspartic acid 235020733.8 413298429.8 419650097.7 185889131.4 335461594.5 181317042.3 223422925.9 254666163.7 264016984.4 292772994.6 159125733.2 168295261 122902339.9 93620974.13 211133151.6 75507461.44 211820218.4 183804677.3 116698833.2 135081341.1 290142759.4 218505692.9 247436378.2 320567672.5 131038407.9 182197035.8 280069479.7 27211594.89 119094370.6 122269426 70629.65674 5097446.771 3650108.255 4876698.945 85259.9517 169048.8873 177879.9476 999708.85 1-Chlorobenzotriazole 103737031.5 125825502 103360189.2 139215960.9 120363882.1 163237188.3 88284186.06 167250418.2 85278521.41 115190501.9 207169870.6 298095246.6 213465371.5 263676270.8 136728888.3 179630574.6 118653219.3 138459093.5 170348950.8 223727976.9 69907474.54 77618459.14 109220904.3 146082113.9 162348588.1 149167450.3 109688765.1 8968172.884 195957707.2 219323553.9 285888324 301382104.1 336151283.4 270471070.8 1151589.361 2158796.047 24483.34921 4159262.924 N-Sulfanyl-L-asparagine 201450878.8 179326832.4 302245893.8 238402184.6 218829586.2 163465956.2 255567541.7 222585135.2 260195790.6 236352862.4 116707750.7 112650518.1 165580076.4 151300059.2 137507262.8 101221309.3 191525305.2 144316970.2 152470724.3 123687636.4 148246788.8 136545212.6 186203339.7 151569157.8 289289133.7 218793705.3 274549160.2 3372505.574 315543294 296554040.4 42042209.36 42232672.71 42845388.12 41826646.57 1119292.231 350993.7115 188175.1479 152690.3695 Indole-3-acetic acid 67539874.06 58873450.71 90152124.56 70911983.09 91516751.97 70005258.69 109219510.6 104043510.8 67093440.34 53716599.67 274897409.3 251956663.9 297276575.9 255014015.5 237404372 174457143.1 188179056.6 138152979.4 177334570.9 135406564.4 48925232.36 35015791.03 71939609.68 58661983.48 93011773.95 66670373.21 75236588.57 1017246.275 64086771.2 64329263.75 120542879.4 120842111.9 118706677.7 121372220.3 42283.57822 45339.0168 49583.1927 20685.28593 1762789 263648235.6 279521273.9 79503703.28 58973284.16 179929830.5 124742683.4 101337363.5 98385851.99 97786350.6 73370932.22 85541407.86 79685550.69 128043832.5 85558342.64 162921054.7 116296239.3 260120395.2 197799257.3 132708599.8 89737722.92 140567098.4 116368228.4 135300610.9 121341168.1 151720643.7 124681921.1 89580118.97 864545.6012 133019657.1 136991324.3 140637760.9 146088390.7 128520096.5 147011192.4 107007.2815 150488.8202 152547.27 160381.2501 DL-Tryptophan 184979522.9 203250598 226189060.4 245216377.8 222586602.8 243300514.2 218485285.8 208762178.3 311438867.9 304629084.9 210845422.5 204779117.6 186012752.3 221551856.2 208360193.1 218712636.9 225997966.2 237446659.2 214732793.2 212849349.7 273572776.1 231522800.6 235937181.8 248823423.6 226150622.5 235247281.1 226009238.2 21786009.86 211186318 220044242.2 194549286 179547991.2 196815763.8 189108932.5 118146.9171 47236.23651 352278.8456 371785.168 L-Iditol 123876256.9 111503036.8 118988834.7 97878961.42 96637698.02 73707574.41 228664253.6 195485582.4 219061717.9 176069267.9 84375298.11 69326486.9 67149104.3 53299126.71 79606770.55 55765880.57 97535596.25 77238426.83 101704116.1 59165897.94 103829425.7 72847908.03 99707938.51 84790890.56 129180420.5 88537139 273307591.1 10222008.25 99028898.9 99410880.62 31210394.7 36823418.44 28954850.74 33826718.83 149150.2202 301047.4996 214119.0917 274287.1685 1,5-Anhydro-D-fructose 151788827.8 111944931.5 129401781.4 16552285.47 184969661.5 122347440.9 90663943.51 124230767.6 256135371.7 172305155.6 138914690.8 116246233.5 223045351.5 170707487.7 150565457.9 102468873.2 155608003 97185056.25 120855014.9 110870823.5 174649432.4 169152653.4 193185485 164347685.6 239505247.8 131666579.6 245689062.9 12317029.82 208801985.4 226063160.1 29195970.27 24508140.71 23290285.05 29165590.47 175927.2473 191322.2884 198258.6016 191310.7046 Monobutyl phthalate 100450987.8 83528981.23 246577080.3 193501907.3 226791816.4 185830335.8 52581262.79 47589890.29 88076401.45 69212883.32 16249924.01 14258204.68 24711555.19 20772200.92 70760130.09 53778020.76 74697495.57 55876709.87 42154425.2 31829259.33 69999680.34 61645255.76 44463749.42 36665336.8 85190151.89 59571794.53 1264003.23 8273760.898 119495554.5 115162996.8 12071056.46 11441117.19 11717210.34 12002744.83 83410.20988 147966.8965 66359.9024 95211.29171 AC-THR-OH 186913718.6 170864839 155851285.5 124845785.5 151721197.1 114459780.9 198189345.3 166720494.6 166987357.2 139990743.8 193115772.1 180469779 223855325.4 187391439.4 251053982.8 169519426.9 178712683.9 143546608.8 217345700 175691101.5 140679779.1 112782270.2 158619496.4 130295678 156650101.5 113020410.6 160254357.4 6758342.039 159305828.8 156534705.6 51169236.86 50494617.5 48147569.08 52375930.84 57863.26024 93992.79733 66337.61309 53272.20527 N-Undecanoylglycine 84716367.44 76193716.07 231408132.2 198334375.4 110553224 85432037.96 108097674.2 94129101.34 67640023.45 53427487.72 13851173.21 12835339.98 22368191.17 19041910.7 22971409.98 17409705.39 48868295.75 43713929.9 33709670.8 25898022.81 203891476.2 168463041.3 160275023.8 134206095.7 106328445.7 85034661.89 37670767.21 4227462.092 128744933.1 124942206.8 84771191.81 84843364.37 85501896.24 84517718 1466025.726 1418784.992 1465788.843 1353172.366 240I539PWQ 161014744.6 134511551.8 162865049.8 134697448 109650604.4 83422236.2 105289602.2 82176079.21 132795634.3 114792915.7 111293886.4 99976405.72 113872310.5 97918474.55 103790467.8 84107044.12 113549302.8 95793002.22 146242126.7 109498971.1 203859460.6 159614284.2 165457935.6 130079959.4 127234724.1 101065287.8 231117971.1 15061072.26 112279039.4 127668074.8 9808147.097 9148449.08 9556028.996 9669835.171 559233.0174 783362.5785 710323.5284 424337.3305 Creatine 55550786.39 58101882.22 62362678.19 58896311.38 63106373.88 60944475.1 52605281.54 49251673.96 66621913.61 62040363.29 219606613.6 230215380.7 207294850.2 199590187.2 67694239.38 60903528.54 118467534.8 115820758.4 62979923.44 59842086.36 97576135.31 88618507.59 82755477.53 76522669.73 65654885.02 60319115.04 59367128.93 6110879.646 49570993.5 48570394.08 28309039.31 28486341.08 27765219.74 28551648.52 65809.03817 282020.3991 48074.18361 46753.5392 Acrylic acid 102046127.9 102534216 82629779.51 77813751.33 124775095.5 99726976.12 127310305.1 101223010.4 209880384.5 151024378.1 120985490.9 92721466.97 148836942.6 146693413.1 117439565.4 93435034.4 140953940.3 101453074.8 129095659.5 101485898.6 169578486.4 123012960 144367985.9 125192078.7 165240014.2 109450359.8 236585818 12152055.77 194186540.8 206111716.4 21628847.38 21387047.58 23598282.93 20777292.82 433886.0902 586506.5799 273583.824 418078.6948 ISOXYL 70783100.12 4981038.538 60014993.73 73639.51601 64841978.09 699482.8653 23389327.12 757477.0588 64155.53808 58386.07001 71685351.86 825781.8012 90761479.16 5127925.086 50381938.81 886003.035 69437.93477 433513.0757 939344.8087 5274923.268 2071395.938 65478.564 1314807.281 568482.7294 193587448.3 589083.2684 628665.6477 248339.8028 8835149.742 1139399.668 219642287.9 208899970.7 218507880.1 216465464 16027.88825 13874.86103 13101.95495 26181.11076 Phenylacetylglycine 141957517.6 130792748.5 176248383 144392777.2 109266066.5 79047645.85 33786878.44 27150176.55 56442955.73 45131829.37 84405483.54 70766459.11 81712651.75 69704432.58 36999419.75 29141942.79 34387449.69 24554527.22 96636701.69 83684610.59 71134525.95 56132511.32 202479567.8 148630434.7 131090070 102893832.3 184762672.6 6340455.909 66899735.46 63696292.83 98567632.79 88530121.41 92500510.58 97701449.84 36179.97865 20475.60621 20024.03846 20614.90986 3-Hydroxyvaleric acid 100488653.6 76534068.41 68101562.99 47062134.93 67235591.98 54245474.44 55193306.71 55986201.6 49942680.94 42897970.32 53463866.8 77404080.23 88837193.96 76414392.51 66065301.33 61062191.35 62942997.82 62532173.1 70358808.64 54572820.88 94256041.19 63693074.44 63347096.66 89733581.53 106390935.4 58039149.91 191117541.8 3281090.272 93450005 98785989.85 73599771.98 62284883.87 78798720.46 68046898.46 38933286.22 35331032.6 30701969.99 25042591.41 Mesaconic acid 165474183.4 189077445.6 44525445.24 82276960.73 85194795.43 67200691.03 90722872.99 89541716.17 93875645.45 97352201.97 31169651.58 26947485.34 25527005.3 52530499.08 83687593.3 62913475.55 73260367.1 58538989.02 58182288.8 14803007.29 194008884 108857090 198379499.1 152266752.4 167155360.3 81946356.74 85829924.45 1249850.884 104780497.4 100495449.6 1619545.521 2365663.518 1907573.755 1789741.23 61574.90873 651402.5567 625479.8543 642457.0065 Adenine 156137498.2 142906715.6 107397822.2 89524681.17 124574147.7 100805660.8 146862889.8 124947927.2 105481408.7 84781388.33 184305601.2 166444134.2 188672125.6 165418825.6 172214536.3 149570630.6 95693156.96 77440569.52 188105692.8 146039808.4 122757898.7 104650060.4 153265888.7 129344856.6 161722605.8 129688286.5 63622864.72 5187790.395 161941149.6 163938110.6 131689112 121160662.9 131576537.5 128349799.9 51945283.01 55418734.93 60860737.51 60065440.85 Homoserine 157222783.6 149431092 200388805.4 142724691.8 114441467.7 100266233.1 176641590.4 158403508 134185719.8 109592859.9 71306561.05 69939995.44 80563570.27 74642242.73 120611189.8 93382911.18 136902872.2 124828212 137348934.9 119144219.5 160213636.9 130428377.9 128224520.4 122590392.4 145244481.8 107058992.8 147936093.4 11113095.37 108767454.8 94049807.95 6266875.249 6223210.817 7130753.868 6022502.461 34669.40628 55612.55349 110353.3374 58206.92352 4-Hydroxy-2-oxoheptanedioic acid 90808474.43 77424057.82 84547336.76 56881426.63 131447583.6 92367102.78 96400682.16 85674127.86 122226706.5 74711723.49 156652017.5 136641567.7 129980524.4 108473711 99053670.42 53752430.37 105746777.7 70869545.59 102482886.8 63057793.27 107605336.2 68332956.4 104004805.6 73648612.7 122628665.2 73579613.93 147163922.9 11882745.82 177019489.7 178019939.1 42545442.66 32449444.19 38560719.76 42719843.31 15843.40846 16004.27321 18729.12199 24580.93264 Methyl bisulfate 24325313.52 21753484.49 4115819.97 3604086.849 6676302.796 5018979.761 6712002.865 6038548.627 42056672.74 31647047.74 24473733.6 23562797.38 84157373.07 73953817.25 39830615.64 30470183.31 157289876.3 128324369.6 85713831.46 63550578.53 126329997.2 105397821.2 16169181.68 13961729.73 8608897.347 7331081.12 20327972.73 1591860.867 5668540.453 5154165.359 48331792.33 45361706.99 45385977.08 48254155.91 36616.41131 64399.75192 78687.00337 66273.29006 N-(2-Cyanoethyl)-L-glutamine 109265090.6 91952181.66 106430373.7 80941035.53 91640567.64 66548342.4 88426663.07 73563855.03 72377267.17 64792207.16 65661381.16 56079635.53 46360984.02 36517157.02 87120819.67 71405851.69 92494202.43 70208215.37 55772788.25 52576944.06 76823383.37 94204462.92 99118784.77 76113996.51 103529949.9 74388569.02 88287477.68 1848562.025 74117587.69 73145969.37 134645131.9 137208322.7 86645986 149989546.3 29125.41344 22470.56419 20944.10134 20379.0882 3298883 40850309.08 44324027.93 137442930.1 86763554.71 79263137.63 60415294.88 25740938.36 23480492 27902143.62 13724935.57 75423736.82 73836505.41 47763576.48 44019675.88 22933282.23 20503325.22 32943909.06 20306055.67 45787982.67 26612908.95 45469873.55 17462784.75 73315602.87 45578773.21 102818926.4 58408902.26 98804183.22 103859.1691 38362473.49 40879444.79 28573143.18 20366336.99 23039035.97 28983132.02 21788.43714 20420.30648 22887.53401 25939.75376 Palmitoleic acid 84135443.83 75858377.83 79181967.03 75741192.13 59817874.34 49308632.8 54420822.61 50314983.86 72141269.67 59963108.29 50535260.7 47653912.24 33782974.21 35660139.28 55605456.9 50590463.26 94008104.73 85029661.59 91350138.12 80483070.54 97673712.78 87036801.45 131791815.2 110791661.4 145462877.5 122724398.3 154848513.1 13129202.08 154777005.5 158123833.8 102165484.9 68106888.43 100027866.9 93424657.86 2730861.212 2406686.545 2555515.656 2670161.48 D-Glucono-delta-lactone 81857626.16 63124219.15 54617806.36 45094735.7 68384776.65 65790375.01 70027235.41 54141685.77 47153833.65 40073791.63 66940620.41 60296583.76 96374128.83 80085618.29 80684658.95 58828783.86 64937148.66 54068762.98 47764765.27 43003330.47 60995344.67 54026615.67 85277237.56 69837340.66 108459828.9 97123638.82 75792162.1 6343741.721 89178326.55 96875936.07 133467143.9 135047097 142105310.7 131259784.9 143043.201 75695.59675 135275.8012 63480.87027 Benzoic acid 103840577 90201290.63 130513763.8 104550198.6 113291742.7 90799490.64 123117543.7 110251218.9 125710273 102150960.9 133060889.2 123470676.4 122794772.7 109387441.9 103165300.8 78554555.66 114362893.1 90301115.73 116838117.6 93910072.95 117291386.3 88193400.53 119603990.9 91434058.31 115230397.4 82364199.78 139149224.8 3179830.772 114647817.2 115503041.3 95796655 95973520.66 97412238.55 95332586.01 35123570.95 34770199.56 36885851.42 38352641.59 Myristyl sulfate 12889421.65 11797218.64 33579784.04 22411147.23 46364674.48 41307220.76 30020303.09 25728673.99 25391058.48 34439370.01 34120142.4 27606401.73 49899626.46 34416804.41 31224248.34 29864462.56 97681486.63 73565951.41 47843817.27 48878553.53 49692143.42 41260465.52 37132977.38 23813169.95 29682414.02 22511341.66 141215866.9 5238052.736 71925691.62 63882889.67 41240252.39 39272338.7 39329871.64 41314770.47 623312.7531 614839.7951 534797.2358 539678.0828 stilben-4-ol 98324274.3 89249618.14 90285035.58 71960550.88 106024344.7 83983527.57 87165510.92 83914273.06 81258469.16 61354335.86 101533128.6 103486666.4 98784168.34 87514015.51 93659596.7 69775473.74 101296860.2 84787110.7 83626260.3 57826544.94 72705813.04 58175035.45 102190829.9 86458960.46 93897722.12 72290651.26 118619898.1 4199553.847 95731249.07 100531942.4 123058786.7 112368953.8 108767868.8 125114273.8 39403.22986 35955.45206 34873.29004 34712.22953 Indoxyl sulfate 23722968.07 19492723.38 27077437.17 33098156.64 21094506.64 528077.0743 9681645.525 654090.0241 11622825.47 412793.2596 17149232.78 11798970.1 15073695.22 6708828.654 4344638.81 3067255.989 1807304.217 428577.7094 10183318.43 456775.5867 25485014.61 25742674.7 39167028.19 1575280.927 58429954.57 48243834.85 28721466.77 516921.265 22347899.02 20129073.71 121674209.9 123839888 132157862 118553056.6 22401.69135 20068.13417 19831.50462 19839.99166 L-(-)-Asparagine 90999984.94 71733880 102308922.7 49717648.09 81538646.54 58122643.94 82543384.76 76482928.92 99760578.14 77524878.42 50593789.71 48269986.84 50975380.21 41703064.74 62122885.79 53407188.55 70076145.41 64268879.18 83756193.49 74627967.62 110976952.7 80994504.09 86170373.2 68249473.44 91514651.47 64471636.79 116780848.1 6406248.451 69715948.99 74364278.78 1285485.323 4442775.032 5345383.844 4474759.524 293871.3934 236735.0244 391019.2618 273633.8415 Imidazolelactate 66641370.12 69443310.2 86103291.13 106709149.1 73964020.26 83667215.66 71887670.08 76768532.78 89835832.39 105243589.1 16974902.11 16916641.83 31674530.81 34517558.74 28828021.11 38627093.54 30426208.23 43073932.01 44308905.28 54806509.43 82238630.11 70293063.04 67296077.83 84336559.04 61609251.45 80003718.48 75622190.83 156130.788 122846292 124199649.9 78600603.52 66643995 70588874.17 78106236.18 70906.1911 11305.50157 90614.31933 106531.7005 Adrenic acid 103974412.7 100540756.6 83600819.16 74577246.73 77633097.29 73000527.69 89564660.43 82513950.24 106993101 91469471.8 66775820.2 60987493.8 37012379.43 30466322.26 52817618.08 54336921.73 112434108.5 99830682.48 66725388.95 54435474.56 66681100.78 56796271.85 62877764.19 56369423.83 63386429.99 54534124.15 65795906.44 6614860.484 45250352.67 48614205.01 63698718.13 59190631.83 57988236.09 63955667.37 388112.5164 300534.9895 288234.8681 279697.9313 Imidazolelactic acid 11919826.47 10960390.39 14525920.77 106709149.1 12116771.03 83667215.66 12462860.63 9891831.319 89835832.39 105243589.1 3407485.133 2386703.327 3536870.537 2311531.355 2789436.045 38627093.54 5332250.209 43073932.01 4350151.139 54806509.43 82238630.11 70293063.04 14076581.07 84336559.04 11305353.31 80003718.48 51874543.09 262918.2969 21981634.74 22140549.68 78600603.52 66643995 70588874.17 78106236.18 77579.29835 99389.62747 109132.4433 128846.3489 Nonanoic acid 248422.6775 6367438.366 3888660.883 3756653.233 3225182.761 4080674.082 3825995.401 2878219.032 3481492.234 3526322.076 309562.537 2737453.133 281940.7961 2356932.851 624310.8217 2306389.573 1867519.687 1749697.546 6336103.561 3187541.519 283007.467 4152144.55 4224603.118 3088879.182 3095526.809 3595173.092 2325908.507 1586998.059 3903801.373 756521.3251 111085069.8 110177813.1 108650146.2 111628166.9 5503152.616 3490571.947 2919254.322 3417201.594 glycerol 1,2-cyclic phosphate 71848351.49 64568497.57 79542999.12 66609046.34 66412999 35046366.78 64269054.58 65447663.19 100581859.4 78580299.84 60162328.89 54250742.37 50573019.44 45962071.56 79729993.52 59711678.74 57302373.4 45417497.46 52007886.21 40152502.35 93470427.93 71388196.6 85659869.83 67452878.86 90246179.33 69676000.12 77083821.68 3039148.766 79686328.36 79121829.27 18304958.04 19985266.64 19060949.3 18661161.13 30034.66515 44798.93111 47923.78328 37121.09667 Xylenesulfonate 16349822.66 11306986.35 20989657.57 14187043.5 6231709.134 3870870.469 2546242.476 2205896.625 83885677.8 60818929.26 2166842.41 1755874.862 5211535.158 3837518.158 5183630.375 3810984.185 3399498.499 3405930.042 10285780.07 7538227.293 6270357.346 4500312.479 16045931.35 11853171.54 4828752.158 3066067.249 94466175.91 4968482.833 5770428.105 6050325.716 42520832.64 41412626.19 45502859.76 41113800.4 22580.85663 19861.18362 26985.81063 20621.16098 Indole-2-carboxylic acid 27709006.32 25697744.45 20700847.39 16260680.17 20454503.75 17038833.23 31163674.49 26683698.33 22191822.97 18609611.63 60899022.59 63431038.13 90613065.47 80698798.55 86658764.29 69057460.64 59084274.23 45208108.79 50628585.48 44072129.56 23332945.6 16986671.54 24614722.19 20675338.44 29161996.26 20077090.06 33123225.25 1346094.662 19109710.97 17987859.41 20683733.6 16876549.19 20173116.78 19792864.16 23639.75091 98763.66965 27511.24427 22576.38451 4-Hydroxy-2-oxoglutaric acid 39993320.52 35401078.29 35419855.26 28113396.89 37000501.71 23013429.94 32585819 29310340.17 28255207.91 23694419.62 34808246.55 32520753.11 44988506.51 35485675.04 39528659.93 30844756.65 58966506.07 42776866.66 48746065.87 35929184.7 36391750.98 28652635.34 48882134.84 39220248.36 85253137.55 57874309.76 45909783.52 1319969.532 61315898.58 62353541.31 5859439.134 5879172.992 5357652.652 6149160.743 108956.7612 49295.28007 136982.613 179312.1947 Cholesterol sulfate 80124053.17 77445947.12 68509385.9 50503293.15 54274812.79 44842294.76 40062320.59 34323404.92 44112020.97 38911024.23 35385985.78 30675294.09 33198607.15 28421731.63 40743122.86 31122471.26 21913394.65 20761001.47 20655764.03 31070093.67 68420921.04 55558046.29 74316915.25 51442302.92 83236399.77 63253244.01 24462684.53 3230371.422 58303416.55 74322126.01 38039160.62 35527173.42 35289202.31 38494069.08 238608.186 236918.9832 250574.3049 287324.765 Pregabalin 70533561.68 62873894.64 68208659.91 56148644.28 85165132.5 67154926.07 72339348.67 65773121.19 80763050.05 63327039.86 88381568.22 85732306.16 67640111.38 57940387.25 76696712.17 54115016.13 68965578.99 56612275.64 54015613.25 44806601.81 42475533.12 32719253.04 64706115.13 52789046.95 54545449.48 42026165.87 47710861.64 2304101.823 56941086.3 57160622.18 55477764.69 54198619.91 54550347.03 55433565.75 51388.26261 47178.70648 40507.79077 47040.22422 Succinic acid 71467826.35 64203918.51 67670444.19 52995391.58 43761128.61 31087314.52 39216785.35 33396518.09 40392458.97 31300115.95 7971569.473 8352218.148 14249575.94 13796980.03 18705759.74 12520175.81 14255051.13 11649537.46 11457855.41 9295030.301 67270655 50285457.42 83129525.63 61847407.46 79565200.92 57568381.02 33405311.41 315061.6296 36215834.48 34043448.02 2104631.557 3251417.213 1822797.533 2569179.6 240682.6296 250423.8128 254777.429 255831.3866 HEPES 80376938.57 72556175.02 1030180.551 492731.9872 300740.6238 551714.8949 1188410.494 677861.9021 1009648.149 1444009.553 8237553.895 7884810.29 5961608.982 4941732.032 12282181.27 9009811.308 17120681.75 13786046.59 11022931.96 8923797.829 335917.7382 974641.8899 125847.9589 545713.8079 1328430.684 283541.8222 541069.1558 79575.78167 316699.3225 1066274.76 6728317.547 7427481.539 6493049.067 7033339.869 21556.91814 18612.39916 42722.62422 34468.32377 N-Acetylalanine 75726002 63324153.76 47162559.7 36717382.28 36760165.34 32396618.53 57320396.22 47444313.73 46013793.95 36701628.26 19689610.65 17180689.31 17700560.91 13520721.49 29104987.7 20943375.22 28705251.4 22660069.86 35170737.77 26702111.54 95857519.24 76585791.66 65749978.71 54775238.17 62082997.37 45535439.45 78903580.95 5274893.172 52276867.05 51600975.82 4316833.579 4420323.455 4905620.952 4226737.492 161657.3007 177949.826 23184.18147 162682.5955 N-acetyl-9-O-acetylneuraminic acid 13079902.42 13495903.99 23083684.47 14897094.02 9264872.828 5733659.575 11714729.76 9568612.321 14884738.67 8993474.4 8821370.141 7813374.915 13911900.47 8636444.87 8825353.647 3500364.878 14088219.55 8071176.48 11600849.49 4117374.407 21724194.43 11802466.6 15064308.35 11312114.22 13225599.43 4070586.545 41323041.06 24203.03593 6454476.599 7702214.393 1236494.302 1236494.302 362947.8358 248493.8089 46158.51592 15008.64511 9352.632267 6989.730663 Ovothiol A 63022425.37 49796224.38 50013232.87 40017609.6 64441338.3 35010044.45 60613424.33 57391336.79 59402683.67 49466554.84 66400968.17 54149671.73 53215090.85 46969814.37 52790850.36 37499793.59 52838259.01 43973580.48 42621795.41 33611221.07 47328279.89 33980617.19 62016781.02 48337044.19 82229675.71 47207493.16 47904935.52 3417422.678 61384044.44 57712207.82 32574352.4 31982508.36 32474746.42 32421629.36 25852.17128 22191.02677 22036.33136 22076.65795 DL-Lysine 45218760.14 27368271.54 66786423.46 27316768.68 30450988.13 30125605.44 52860902.7 46294367.89 34762716.49 27923283.14 45263980.72 37383859.55 44267787.76 34645098.53 35633080.19 27631685.57 49017220 45687370.59 38824832.29 27070532.29 59607960.41 36918819.94 49305738.58 38645395.19 35027935.61 23041645.26 72641681.43 1663983.579 14404631.23 21617702.46 1862976.548 2284898.761 1824453.687 2039892.974 83358.52288 252694.0558 191057.6808 208978.6333 (5R)-5-[(1R)-1,2-Dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydro-3-furanyl hydrogen sulfate 41332793.74 36349507.91 39279238.08 31410280.68 45040238.37 27399105.18 18813761.58 13272839.79 43544736.1 29275936.56 17822159.25 12422995.05 23213933.2 25321424.74 23499900.6 16002637.61 40774540.92 36707561.64 25806383.25 33365476.24 75169597.53 55406932.55 50524360.66 35314233.6 44560624.67 48866092.54 79217433 24056175.02 35282458.4 39815358.38 17716918.27 19403648.2 19949745.97 17515372.76 38630.58909 45221.75663 22808.93564 22014.39483 Guanidinoethyl Sulfonate 41814768.77 35959436.19 47624233.88 37763040.48 61430621.61 44494567.33 36338354.19 30902915.61 43349996.75 34008070.77 21739208.94 20724959.81 45295751.58 35027924.1 43433158.49 31215116.82 34602607.2 27556937.43 57498431.68 42295831.61 71694464.44 53091410.51 73117541.31 59795258.38 73725101.25 54465667.37 63841177.27 2352061.036 75678811.95 71270761.47 14823837.55 13900864.34 14302399.41 14682043.05 25993.70847 24477.06016 25263.0084 18809.98298 2,3,4,5-Tetrahydroxypentanal 46522191.98 39071239.1 39522856.32 28316721.35 42438012.75 33294550.58 53599836.5 47873385.63 74475207.43 61980712.07 25012709.43 27128456.24 30890388.53 44325108.09 51539911.24 36664800.74 76803805.93 64071283.91 26388428.96 20759660.74 28815082.97 20925613.45 40532837.42 27891067.2 44062227.11 32018979.83 49514063.73 1442502.493 43063875.82 41159303.42 23900385.39 24029177.46 24250768.07 23803672.91 86833.99633 77799.3738 75861.09517 93620.26727 4,5-dioxovaleric acid 35745649.2 45931432.64 68069878.44 41656781.78 30478019.9 32346794.67 29447063.96 28246019.83 23841296.27 20423443.67 24699753.33 18804679.01 33176299.73 23844433.95 26198628.07 22915881.77 23695985.07 21974266.12 24527908.95 15610306.24 49049839.01 38732215.56 43516093.41 48847221.29 36657905.81 38787473.25 35945036.91 409116.9727 45525788.8 31352666.78 4621776.355 5277616.742 5104069.219 4669031.033 40231.70985 31934.44199 31590.99551 373836.7758 Benserazide 59466689.9 51187093.4 31116448.18 22696736.2 48278692.96 36044914.51 37474957.53 33273501.77 39618631.54 31667440.41 49723350.13 44576866.98 63064171.35 50150569.62 46151434.32 35186903.93 44087589.66 37826324.58 51561685.53 39200222 63733233.96 48120430.71 58213874.42 43591299.39 62229754.16 46618435.16 53667061.35 2565696.619 63671355.87 63556281.74 43629938.35 42097969.09 40998701.49 44136869.62 49621.42872 44192.50715 42970.0829 42780.04962 Levulinic acid 67384976.57 62676388.91 14301909.53 12363174.19 38499885.03 31778709.98 16457722.6 15133166.08 14112077.56 12748301.64 13257268.75 11972103.46 14865545.52 13782596.03 16292547.64 13597069.31 18207218.16 16619555.36 21793191.52 18439925.58 42495156.24 34234072.13 41608046.15 35747911.84 48065512.11 37335795.26 51882986.88 2588617.144 44341258.25 45724265.07 31916900.55 32507272.04 34057270.02 31412226.09 5234363.448 5374845.945 5725486.694 5501765.919 Capryloylglycine 4269673.944 3374580.155 65709417.42 53436780.9 2563066.989 2044479.319 56129593.41 65417841.04 2816351.343 2403233.548 2049226.366 2179645.529 2995563.335 2564828.124 2722308.656 1873477.415 6266526.349 5422452.987 1456856.647 1476833.546 1552517.222 737403.6054 1513536.161 1386187.92 2494668.317 1976050.547 414111.783 94521.48605 3302308.164 1500727.352 9301907.429 9584989.93 9211029.827 9425945.573 126617.4965 120548.6153 109801.2568 109630.79 6-Oxohexanoic acid 25131806.66 21968333.85 24599303.37 21901531.14 38294919.91 31202552.07 28144330.86 25158346.25 21125892.39 16492776.12 34699438.01 33671540.12 38337684.69 31159923.87 27857257.57 21049459.95 18998198.83 15463664.12 23527372.8 18947553.19 34390060.45 28847895.86 38206823 31601531.31 45474733.43 33046045.82 52752160.24 2134731.261 47642904.68 49393703.56 59496898.13 61858496.82 63156427.41 59035513.44 812230.4119 135341.0153 291061.6662 228891.165 3-Methylhistidine 23310728.58 30302055.58 15415419.68 12626130.29 25088331.95 13475255.37 37940092.32 26501135.62 28960035.42 23519646.59 21395132.43 16836918.56 44582796.13 32700363.49 31989724.15 22826118.79 25930188.64 19680797.56 22613828.63 18691558.12 28808603.97 24030152.38 25549652.16 18488787.17 30072142.94 18799958.9 63302301.7 1060829.845 27372653.66 24774010.76 1729138.592 1044740.633 1423746.073 1634336.224 53565.67528 46045.44383 41337.36241 40019.97304 4-(Hydroxymethyl)benzenesulfonic acid 8396967.559 9207507.488 29476249.05 37677509.74 15442714.47 14757178.95 12405546.17 11546064.62 58761295.19 57284569.08 21885069.95 19740530.71 8799432.751 9250539.818 4850567.459 4622669.895 4486785.659 3649669.3 49747783.31 44040044.93 9877441.339 8436730.59 7325406.499 5977085.705 10917779.72 9746037.649 9306033.123 216517.5609 5718512.763 6181520.885 19492264.79 18046119.92 19365033.62 19039912.88 234129.2532 182092.4693 175265.5484 170661.5999 4-Hydroxy-L-threonine 43653617.01 32812167.96 28665395 23688388.17 43611514.52 34257299.15 30939952.2 29090904.08 26972831.44 25574288.34 27628278.08 29740437.69 22847921.8 19831169.25 38317176.82 26611974.96 58707337.92 44271901.61 30938812.2 21577463.62 44457249.74 32580048.27 38706088.82 28604660.97 31539830.81 24562623.83 40527845.81 1726259.672 28644291.06 25119334.02 13115071.86 14620798.25 13832289.8 13400071.64 267487.5914 71994.04253 129310.8409 135282.5925 sulfoacetaldehyde 33280271.5 33108120.15 31830474 31202908.06 23735939.31 27748789.24 25432833.61 27852206.19 56703810.02 49759479.75 24805102.69 25897437.73 37335165.42 36898944.79 40955387.97 34212100.78 47402427.27 47576851.58 65419377.47 65649729.47 38509824.09 24784436.34 36150381.13 31378513.55 46488715.22 38200197.72 51931798.95 1179621.087 44247152.38 47602089.35 16872325.3 12165593.97 13450954.85 17222707.88 167327.7078 340123.3489 531404.202 825663.8819 his-asp 30508279.08 31889617.84 20019266.03 13703862.68 22562049.32 26685116.46 23655523.15 19554425.49 22800210.29 39415075.19 18023403.19 15419133.84 36738367.78 42100592.55 16987653.68 25668615.34 45535474.04 52371438.13 14527348.29 19963740.8 44799214.21 43379867.44 19612504.16 36908620.69 20031905.72 27721864.1 16914151.98 3219490.662 16402536.7 12948577.41 3021554.294 2125568.815 2672843.224 2810464.24 41756.8205 32840.30645 29127.12681 27923.73637 N-Acetyldemethylphosphinothricin tripeptide 31995646.38 26451266.51 51321938.13 61927327.32 43408349.07 26816082.95 44860982.06 44088612.24 30652218.33 31027795.45 43899918.76 38257840.33 49465178.09 42048259.68 34268593.94 29950309.6 27650879.54 31005177.71 15968925.98 30320533.88 45937883.17 31253484.98 45390495.43 34900104.76 47460096.51 36889669.41 12679515.62 1849068.123 36113484.55 36568693.57 7619746.845 10400300.68 12576124 7561746.238 47194.98572 31433.80276 24680.36641 21939.98479 ?-Linolenic Acid 20440142.03 22035864.14 23334791.24 22412700.94 22855605.84 20919209.46 22511078.74 21517356.21 29417069.65 24793750.84 18192162.53 19270787.71 12456893.38 12869026.32 13996750.89 10792906.16 24503551.17 20465464.47 22429163.35 19280785.26 41378351.82 35791736.96 50441411.66 35473665.68 34573118.52 26815954.77 33146525.37 3400968.811 32159585.06 34263324.4 27899101.37 24152455.5 20554908.58 29695322.26 298263.5062 255149.7938 267533.3182 285149.3175 Aceturic acid 39996556.73 29514876.13 21616907.28 17437732.12 40152299.88 31776350.83 27967499.22 25309284.62 23785125.98 22422793.41 22518916.87 25139048.27 16686234.13 14143783.83 32534521.64 22534928.22 52827569.79 40380967.65 24925511.45 16623817.91 35019857.54 25180728.41 32740810.75 23661560.05 27681669.35 21161147.51 33571472.42 1086713.733 26056352.01 22468992.26 13034452.93 14573078.73 13671106.05 13355663.42 212952.4521 289295.0068 38937.73978 23074.72847 Dihomo-?-Linolenic Acid 42889417.26 40423817.93 34373068.8 29267413.26 45051793.09 41661361.99 50686381.56 50218265.23 45200402.75 37841301.24 37008926.69 27119848.62 22930674.68 21873448.45 25971794.33 22043317.2 24561196.31 25423150.67 45283588.48 42224755.89 31578495.07 31513128.51 46040893.79 35669705.68 44834282.91 35148408.47 56768207.61 5295543.869 46569842.24 45098288.76 39044534.79 32411623.01 38445550.39 37443982.68 298597.2799 265117.1291 288752.9817 322155.7054 Guanidineacetic acid 33492155.3 39083284.26 20136120.04 16223684.22 33548312.37 25871274.01 26062312.15 41039609.53 30844997.58 25277660.13 21460229.16 19865697.82 24033296.59 31427366.96 27711619.35 22641889.68 35860764.19 29511560.79 37949166.97 28746040.36 48540682.69 37006450 50295148.08 38091701.79 39836876.11 28052210.68 34490676.81 9101865.345 34039341.41 47187953.23 12535472.16 7195461.359 6570646.002 13045396.38 72693.52447 191124.7799 419198.9598 208329.8361 Glycolic acid 23421978.14 20953834.56 25479131.07 21175181.54 32198508.45 24623511.58 22576566.11 19201560.57 15831646.1 14364119.47 51670303.92 46603911.51 49290822.99 41533487.53 39675998.53 31341364.01 43161353.5 33703555.23 39663016.67 34556688.32 26023835.53 21080773.58 31766874.23 25611885.44 48075541.35 33463231.97 35216478.87 1250129.629 34861022.81 32278141.1 37399740.27 37941164.5 37238718.08 37631307.57 262808.4131 377535.9166 430923.5338 439417.5356 Carbocysteine 33104846.08 29341798.85 38111548.48 49576317.34 29551506.5 35346341.18 40842632.47 41691269.14 23761921.02 20576847.31 37432957.89 46960067.83 23882054.44 28621938.88 29035467.6 23442885.73 33574450.23 29632610.11 17427438.56 27500839.72 45090030.05 33852090.97 17006353.8 24424855.5 36634358.01 19516126.92 40171708.35 2289250.537 35914967.88 40634479.3 35746957.97 34257999.96 33819537.77 36003101.32 122079.357 184484.8049 295302.23 205206.5494 2-Hydroxy-4-oxopentanoic acid 1060554.893 840922.421 4175647.213 1292587.74 1577406.541 760273.4403 2631852.289 2660147.183 1079507.096 1852029.9 2147612.669 2337569.019 3251973.709 1515681.602 1090113.17 1030581.739 1001686.466 2400401.693 729913.3254 825540.4312 4699095.801 3194867.281 1317515.331 2720815.501 5112487.988 3556798.122 7032525.045 23227.61422 44913536.53 51202256.59 814588.253 671078.9741 847791.7596 755314.495 198290.271 21478.91785 250736.0138 252316.1459 N-[(2S)-2-Hydroxypropanoyl]glycine 42820569.2 37614758.28 33143701.89 24751166.72 43080119.71 32654334.19 43241935.69 40252874.41 34758142.32 27796994.36 22771245.15 24184159.29 19943172.03 15850132.03 31850670.58 24924836.72 50801799.91 38518637.08 33588534.62 5415865.239 35791205.13 26159770.34 31232507.87 23606886.07 32975547.93 27088739.79 15405437.59 1062448.248 22070909.29 21710110.6 8253228.001 8337889.485 8048397.239 8347408.88 23938.63277 62140.82088 17939.00501 17322.13413 2-Naphthalenesulfonic acid 7334940.572 1940001.93 4082003.329 4450185.838 1066656.023 405575.7014 6492803.125 5778899.531 52633840.76 34213435.68 1971595.265 1801705.008 3422078.757 2140588.596 5145191.027 2661692.904 13419966.6 9432671.171 10839679.02 11519722.35 2515973.036 1621919.72 1336774.759 727933.3414 5877552.136 3813129.057 3523459.031 161915.3962 1066823.514 1585716.941 25780723.78 25449075.72 25817620.99 25660762.98 27144.18872 17267.04576 24383.96406 55899.19215 cis-5,8,11,14,17-Eicosapentaenoic acid 21763238.26 21058242.25 16076429.81 14816067.26 14703701.38 12711997.71 20210514.42 16630209.38 32126413.85 28249293.54 10843232.78 10175448.76 8343067.701 8142954.423 10030639.64 8957339.879 20915543.03 17632912.48 27714051.29 21154786.25 38999476.05 33456030.23 45359187.88 37057908.51 29838801.7 25834530.04 38892283.68 3703501.649 37454239.59 35997567.85 40482926.95 34427329.19 37858375.42 40104686.08 323033.1905 544362.0414 328782.5014 379678.6016 Methylsuccinic acid 29392026.95 25666391.29 20531780.82 15474958.57 21874749.05 18512616.91 35271746.49 24777884.41 48201728.19 35810904.17 20564652.56 15282733.51 16819877.95 16436853.06 17865419.57 13347623.84 18642555.28 11335475.4 23773301.52 17778611.04 39436874.37 30217424.21 22663798.72 15120578.68 31876821.1 21599117.04 24956736.53 262989.1338 20513581.23 23709167.06 22816322.25 26538111.15 23177711.7 23950845.76 5097505.623 5577218.213 5122274.257 4997386.532 Sulfosalicylic Acid 6651030.349 5973014.446 22237957.26 14994044.75 15137522.98 11176538.2 11320257.18 9578456.774 24089481.7 19334884.85 9794875.627 8535332.776 5012184.072 3907712.659 5765566.201 4078808.016 9557122.386 7401983.34 7063536.171 4583141.45 25077270.92 21201665.01 18041074.84 13319047.22 22777224.99 18116503.05 49646393.23 1093484.369 30714687.92 31275601.66 4584041.329 4188705.977 4535863.118 4485999.381 21669.7832 19240.25696 19336.50149 20687.61814 L-(-)-Threonine 38324690.17 32832139.12 40396253.8 31933123.78 35548704.02 31773331.25 32676151.5 45432046.66 42022177.5 22607985.63 31796837.69 31258955.11 37259954.51 29978787.6 28670421.06 28440633.71 44282962.66 33067659.54 49258984.82 50915498.46 23743088.8 27030860.76 38198820.06 25673668.04 28807122.24 30548710.03 40047339.26 832157.1302 31647275 34815164.47 14653812.46 12193810.33 2546536.991 14720250.31 84206.0805 156206.7555 241845.2019 330392.8756 3D-3,5/4-trihydroxycyclohexane-1,2-dione 44319511.34 39430261.07 18877052.92 13648697.2 19325492.64 15339357.01 25374632.92 22644174.09 8498796.128 6480655.048 21737710.25 20749799.25 10495969.14 10659008.69 10482257.52 8283821.478 8200646.883 6120667.423 22940019.49 18754743.34 10672026.4 8875931.175 12303055.75 10867165.92 10970983.49 8340282.949 8506063.025 487329.0141 7810940.577 7825506.857 28614787.09 30298586.57 28586016.48 29175269.87 74915.71484 71384.7849 107009.2481 65016.6803 O-propenoyl-D-carnitine 8548695.497 6985598.613 1207369.063 1354940.362 5740647.773 3720927.539 1574368.318 1635114.535 2707162.347 1980295.814 5849006.709 5358890.78 6924512.107 6669466.427 3860371.672 4445891.551 15015724.53 16843710.7 1975890.864 1635888.34 36723974.07 25990481.2 25945526.3 23820079.55 16718266.15 13126904.27 19466343.12 62159.16365 16077343.41 15344002.49 10581306.24 9754414.063 9379050.128 10917523.6 33259.66667 30807.74332 34178.76374 38548.9522 6-Acetamido-2-oxohexanoic acid 7610627.081 6939519.708 11812440.55 10139987.53 23250604.1 19428921.53 11493341.06 10206736.32 6060050.16 8352154.327 35104078.3 17016287.85 41766218.13 10704860.44 9455095.191 7688829.103 9815878.701 7075745.806 10878848.91 17564518.52 7145197.446 11112558.01 10360082.51 8908208.561 13168580 9559677.85 21702910.12 363418.7009 13194301.37 15969446.04 17402819.41 15967346.28 16857080.66 17080057.91 129134.9481 117640.2564 103242.8763 148422.6849 Sucrose 3992789.804 3386713.158 15524034.92 12627846.85 6420119.088 5166159.867 16225888.83 12892334.11 26837623.31 22148969.07 6170126.86 6128292.306 5024252.548 3829986.476 5947376.286 4015958.889 2080038.445 1518645.947 6437460.437 4810920.467 41249200.92 31641172.53 16853592.38 14503048.09 29242375.58 20007496.39 40318265.93 1990761.265 17237599.67 16861653.2 1153889.511 1082635.313 1080028.198 1150317.599 84844.05325 41979.90671 60190.18984 34364.38539 2-(Acetylamino)hexanoic acid 30914589.2 24389881.18 26017916.53 18847182.3 38273572.71 27642382.34 32382612.96 28979221.45 31974635.33 27365752.1 19589032.38 16398839.65 16954705.71 14094630.54 22550905.88 17468359.77 27932743.52 20447588.16 19896122.75 15006630.65 19405258.17 14374053.1 23174126.19 18691313.56 30764409.33 20154949.22 29049974.44 953144.5664 23387076.68 22705648.39 28457977.33 27023953.01 27164770.73 28475355.4 29896.66237 26151.8649 24686.32283 104172.8129 Glycerophosphoglycerol 25156499.67 22125333.76 21494989 18175500.65 14286961.85 11538234.6 13293058.51 12374005.4 25426418.59 22597873.89 12030417.9 11501817.96 12403250.4 10980471.13 17229760.58 13248512.04 16289607.84 13985025.55 23463367.41 18637682.27 35997627.98 27961218.54 22524764.44 19526703.39 20891444.29 16094368.66 38285918.77 3066490.103 23549103.88 22560633.57 2021901.374 1955490.804 1978664.896 2018745.634 38487.22598 46861.1266 67318.53481 36713.58859 1872050 6857815.435 5799182.619 36977404.3 29790521.25 12744970.25 9028689.518 12390155.81 9885555.463 5717911.454 4466548.581 1069928.375 1046013.316 1085670.815 838207.8729 2345232.805 1746189.267 3885173.399 3609354.254 1131944.092 932950.0385 18719084 16768133.92 21216231.45 17571552.66 13014088.26 9054450.341 7604963.137 311910.1977 16034992.71 15545228.14 9975731.721 8733665.354 9338803.565 9830498.728 62572.20683 70669.32283 76308.37503 92074.30386 a-Cyano-3-hydroxycinnamic acid 10359102.7 9011259.926 12093150.21 9741172.116 14675486.82 11371239.01 6593496.927 6377195.764 8646934.788 7139021.453 12130774.8 10524640.98 10304122.5 7768737.153 4641723.83 4099777.23 15095782.96 13328564.41 4128591.086 3315868.251 39969802.94 32282659.03 23980973.8 19177652.82 16152896.75 12524674.75 21212899.86 891641.7061 11156457.44 10861554.41 14881536.6 12467472.94 12171123.33 14910255.15 25830.14869 21359.52296 18492.56308 17771.375 10-oxocapric acid 27664395.09 26184330.75 9478682.888 8801107.984 18942702.29 16914117.88 18853777.73 17724225.67 19381245.16 9722027.815 10254092.28 9852991.953 13169640.47 11742891.51 12143143.12 5419157.144 14425721.39 16664074.04 14002336.81 11998528.37 33368694 28340914.86 17625175.59 13900986.12 19040738.05 18707219.95 17023726.89 744335.9781 40605087.57 40980899.95 20806055.76 13341917.39 14386218.39 21680732.14 2733359.313 2652255.665 3118781.429 3335047.866 L-Homocysteic acid 15241381.63 17725073.6 9761964.274 10014787.17 13900869.23 15565742.49 10327720.31 11386906.12 32048157.35 34345075.5 16238959.23 16513742.7 28533219.08 28508846.13 33869726.6 33149415.85 29200011.19 28435653.88 42149161.11 39770547.23 17833103.86 20109728.99 18542674.2 21916921.02 29802574.62 35542628.28 21679613.87 1194411.46 24084121.06 27039276.15 17621492.56 18161671.83 18131257.97 17482427.03 29583.09469 28311.22707 32527.35056 39603.20122 11(Z),14(Z)-Eicosadienoic acid 31384138.32 26547246.66 20422571.36 26089403.85 30523243.57 27264718.34 32689563.3 31914805.93 29980036.48 29062264.86 18575679.4 18919643.28 14976309.07 12760887.53 16524933.08 14840541.24 30409768.81 29171472.13 23798386.57 26344401.84 18999302.65 20799308.18 24509470.48 17826466.66 26085772.56 21780569.4 29905387.39 3106048.14 18986161.29 22114749.51 18694229.46 19798760.58 18571573.02 19041724.35 285353.8895 261165.199 294059.9374 342589.0093 PHENYLBUTYRIC ACID 25741015.14 22747072.61 23412944.43 19035558.78 24533483.94 19912852.76 22959354.49 20096943.56 32264924 29578717.12 23328522.77 22071066.29 25829460.79 22665659.25 27987247.64 20523923.64 36235002.63 25677419.62 28671579.73 24905726.39 29853717.64 23903904.94 26763108.36 21126712.31 26090537.43 19832444.87 37756256.84 1247918.024 26037087.18 25447608.32 3833064.079 3309122.76 3246969.555 3945449.591 680136.2063 732319.3426 817435.3905 761444.3015 Threonylleucine 14600335.06 11587060.62 19447622.75 14770426.43 14980931.18 9259886.673 13241103.32 14006651.65 29635974.82 18623406.25 28393870.56 33642447.93 29278365.76 18016262.46 33568657.73 25499117.67 34606650.4 22451956 27830132.21 25066843.95 25437601.38 16122428.34 24305147.45 17922248.8 18893565.12 15151335.31 21142303.01 540569.4185 22048178.77 25880278.43 9903066.845 9550870.315 10497546.56 9534454.704 27908.0876 25914.48 28376.24433 32528.7642 2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 18045736.04 15632915.69 15523406.85 11997887.46 15193400.82 14299394.8 14178122.77 11724411.53 19610001.42 15423930.03 27699154.52 22688357.76 26664170.44 21019647.5 18923570.86 8046701.93 19199164.34 14089477 17608254 14564915.25 14716949.21 10280377.86 19799999.09 16524559.5 28250523.47 16251294.05 32539453.32 667757.2877 25434519.24 25826442.59 20159435.85 20977043.4 22376683.9 19746097.98 66391.24431 77396.25849 53970.5738 47935.37042 D-Xylulosonic acid 19022490.59 12747887.7 7951201.134 3621236.582 8082628.829 5214273.868 6994634.177 4764997.45 10225399.39 7022982.249 3515712.643 3367056.244 6003004.987 4817416.992 5424178.751 2651901.701 24025378.77 7841835.827 10322552.9 5799914.589 5431761.153 5590170.905 16037846.73 8999582.008 30673022.2 7841873.319 10406534.51 109785.5877 6885623.381 6530460.259 629305.7768 628244.1225 615115.093 634923.6076 36765.01019 40578.22927 25014.8119 41734.90659 Val-Leu 17236784.25 16896088.48 17190155.37 14111429.5 16750983.3 12032020.33 13145408.61 14484704.08 18350147.88 20953035.64 28307614.21 31387395.26 24739455.38 24525452.5 28106558.8 28434510.57 24756577.98 26319018.14 25043400.91 21041331.32 25170137.32 17004086.03 22432738.1 21664183.29 24364879.53 22184731.52 9412592.277 58498.33505 16485665.03 15333448.95 24491542.36 24757404.27 23772190.48 24818202.93 53482.86427 44126.24844 42202.07687 41133.34559 DL-Arginine 17186721.36 15381908.46 20356232.41 10593201.69 20011266.73 12482367.5 23046747.9 18285977.91 16374695.08 14429972.27 25713083.48 23047995.64 24962919.65 21280185.9 18799369.21 12656631.68 23169658.64 17907737.84 26617251.76 16188004.94 33447415.63 25991355.57 27053919.94 21677692.2 17761778.67 13212287.9 29541233.16 1018451.347 17135649.67 17609975.97 891129.7654 621908.1787 888181.6801 794684.6764 43867.71795 44367.85294 65956.2904 55621.82593 5-Hydantoinpropionic acid 2028583.769 1706338.519 12006114.23 9927103.664 3818013.966 2957543.5 5267516.745 4355838.026 21862199.29 16531340.18 6361671.914 5817797.502 1656210.527 1347067.204 5149203.995 3787682.342 31148816.23 22233255.76 3463384.486 3424472.901 1783329.253 1220183.755 959199.1299 748649.2851 845448.6405 568648.2771 1222751.638 85518.84385 1873612.774 1950048.549 1201101.632 1192286.966 1110599.973 1230744.819 71539.39721 51052.48941 48353.53207 45439.07636 3-Thiomorpholinecarboxylic acid 15079875.8 16345670.81 23176543.37 19021738.17 17488918.14 13608563.58 24497539.03 20046596.87 26850594.53 21285592.83 20400420.95 20296237.26 19430467.16 18149089.16 26882184.57 15138916.19 25325083.79 20406745.78 17474150.76 12151997.7 11788191 8473336.973 11321208.42 9668454.859 15376357.76 10430161.53 27851556.49 943375.265 15714466.38 12823477.2 1034310.431 1041773.672 1033692.631 1036026.391 196866.3533 34804.28646 41760.76129 55922.24682 Pivagabine 6785679.598 5926669.959 15710732.87 12268466.33 6169867.28 4421379.201 29867400.14 26147850.5 6575715.656 5175283.882 2934320.553 2403381.268 4788153.855 4044085.026 2720007.045 1807179.373 7407048.562 6130007.875 2661442.564 2313673.214 17797521.23 12068807.67 14308171.45 11133531.26 8399033.468 5928829.539 290285.1139 158284.1633 13652311.48 14101785.41 6225494.971 5672792.4 5891436.655 6165053.098 228426.3499 194581.6179 252656.7185 213655.5955 Leu-Leu 15864975.72 14361810.97 15612662.31 12904090.97 14222760.41 10140098.22 11551873.9 10181401.34 14960996.3 12539568.65 29733270.03 24215469.71 21742459.49 18725296.91 28522268.94 22979918.93 21979361.71 17016800.99 21216238.64 15944322.7 21672111.13 16930474.88 20536409.94 15336477.98 17616654.78 12734296.83 13792124.72 356601.3857 17319697.63 16142417.59 14139905.58 11453581.55 14398452.07 13147627.43 24749.30592 20211.11137 18734.05153 18005.89575 balenine 5334444.49 5229150.787 4613083.4 4005129.546 27201762.23 20108668 9135196.871 7424714.502 8451122.484 7050784.612 8734452.627 7596481.398 5254034.083 4889972.527 7671038.529 5959445.902 12936645.74 10359011.64 6769476.16 4758318.315 13461535.44 11522051.75 10453094.69 7996720.696 11667796.7 8285150.98 22312577.78 1037600.847 8459385.654 7737170.166 593397.5459 626826.7285 574108.1153 611195.1695 25231.11084 37294.62963 27207.43785 29706.34059 8-Hydroxyoctanoic acid 1414111.957 1245239.997 24402069.79 19464991.09 3165800.169 2295016.464 29631962.07 27524302.15 1511029.915 1683142.925 1367104.475 2747952.458 1441593.457 980695.6679 1267565.366 709573.1706 685809.6358 1009616.019 341763.6171 1149622.364 1057865.889 438761.2465 428445.408 2183750.327 1125836.797 1031542.526 4888780.437 177860.4796 1880947.947 1545122.34 5057002.497 3995480.52 4306039.307 5108117.913 577411.6189 802768.7278 661979.0078 603870.7277 Deoxycholic acid 3486667.039 2851368.222 8162335.263 6978793.75 8594685.97 6665626.738 5982159.338 5725499.793 4676094.749 3983106.666 18532253.89 17387524.02 3423995.579 2918654.433 2494113.003 2115736.567 3644362.545 2938610.53 1740220.465 1569025.185 16854967.88 15845096.34 27241864.6 25342163.84 21544382.38 18512386.23 4609166.953 1167909.863 11109716.44 11238981.95 8071216.778 7241276.784 8545098.118 7633928.536 50364.18952 43762.40339 44659.82997 44746.85217 pro-cys 5860546.261 4999001.914 5713595.059 5048630.874 5748726.303 4197186.197 8938714.989 8657594.813 6683072.849 5277286.948 22563715.11 18766724.17 26996894.36 21232954.27 18394562.97 12833928.55 16575048.75 10669228.85 18450877.97 15354809.6 4604177.386 3558275.134 6025974.165 4411995.41 5370132.506 3837929.856 9742989.969 253459.0148 5602019.435 5554231.287 8439156.788 7867728.313 7005697.356 9126059.287 29070.04559 29310.35483 47631.93365 41915.37078 Succinic semialdehyde 21784292.24 21166524.13 17919788.52 16032129.88 26115068.39 18999267.47 22606184.44 18983761.95 19076120.63 16133731.1 15870485.38 12742925.63 14066535.69 13322591.65 11404393.28 7605830.571 17818718.21 15088485.2 10560684.26 8001740.943 13278883.3 9851371.437 19092044.37 14162768.91 15693447.66 10843824.9 18108022.05 108932.7628 13368145.91 13584819.97 24401199.26 22673799.42 21245494 24898988.71 296633.4855 447727.9559 496308.2652 550361.4302 thr-pro 1956833.646 1757374.706 1630583.208 1283144.667 2588502.386 1909046.788 2892762.159 2812383.877 2282195.097 2229335.481 1774889.942 1618672.585 2438382.528 1842767.764 1684121.07 1319997.227 5647987.069 4579505.498 2723862.547 2266857.554 14438665.26 11310845.63 13785398.04 12772948.78 23944315.3 18630141.24 25179321.52 517144.2912 8817369.604 8190076.585 5155994.508 4334608.782 4519612.31 5043126.974 35027.10844 18672.06998 16530.08112 17386.8652 2-Hydroxyhippuric acid 7107947.833 5067922.586 8406856.272 5945551.181 11514732.09 7479522.62 5927428.336 4519490.831 5630867.437 3386002.074 12070250.36 10074150.01 7907052.469 5097194.321 5327654.977 2574482.638 8135257.259 4974187.129 5508182.626 2702146.135 12447987.3 5569440.84 14279654.32 9579992.263 16236401.94 8564430.185 27762014.42 73859.65569 16513278.28 14920886.42 3396688.288 3452897.762 3205149.956 3492841.25 16268.77153 20051.39784 24415.43497 24171.76178 4-ACETAMIDOBUTYRIC ACID 24857267.69 8290813.043 7927424.77 1356269.584 18932401.69 9686006.671 16855468.03 7572444.969 6664894.227 1169747.635 9350951.103 5635695.923 1464817.627 4592461.985 16987787.87 5395532.251 26544077.21 9473753.361 7016638.957 4891891.634 4785329.163 2023318.521 11816616.16 4132765.392 9521375.156 1893307.333 20344654.05 56451.85139 13151355.31 19589379.24 11316200.08 10111447.34 10303591.2 11305676.93 49274.21753 55828.7791 67322.45475 15279.06378 Valeric acid 10155389.69 8819369.392 10209073.92 9226258.097 16963362.53 12844418.15 16891153.52 15048139.49 13264268.9 10758117.55 25502858.61 22366704.58 16823778.62 16214641.47 12605154.96 9763782.239 12239234.89 9564041.517 12894923.43 10344918.98 7709338.808 6038310.669 11278619.4 8519827.205 10948863.19 7334895.728 10408734.95 314644.7515 12844375.81 12538555.96 15383016.22 14894308.87 15106847.72 15330883.62 27037.85126 230476.2213 23555.30625 254909.0361 ß-Muricholic acid 269065.486 191822.7577 1258527.412 1211133.387 746391.3966 560539.8192 78707.31247 67952.49872 78519.69368 62838.12155 10940529.53 9508903.974 926443.531 712038.8257 75112.96176 61904.48671 366868.9228 243633.0495 5888944.291 4598491.459 12925942.8 9397585.434 25761120.48 19555110.59 6608152.186 4603622.952 2911573.856 384083.7224 8040086.867 7518501.788 1482507.504 1316435.189 1486598.032 1424998.92 29307.60112 22571.25105 21198.28064 20351.80413 Meso-erythritol 9677422.44 8367611.945 15888718.61 14061784.62 13241850.98 9929810.267 15769757.33 12685008.21 17949543.45 15250615.01 8614212.611 8261961.185 8281752.226 6632301.491 7850482.063 6313215.565 10015339.92 8362487.397 7768592.447 5616094.965 15665813.01 12774976.43 13352347.62 10488307.5 21633360.38 16519876.78 25383985.7 1076331.542 17285685.05 16072313.4 12182563.21 13331023.77 12775115.03 12358076.65 66713.23972 53525.57465 53920.08748 46849.38732 1766058 18762457.32 15129596.68 10487720.18 7530009.622 19828402.7 12784394.29 9089725.471 8854560.736 11038767.03 8217125.743 5717083.423 4932974.437 8446342.436 6471134.775 8381014.343 5518229.226 12533675.15 9366783.539 9523880.903 6579037.42 21042218.29 14076782.32 22275140.69 15001097.05 24802368.21 16572415.75 19165517 285099.3534 22122464.86 22042275.43 5786066.997 5708064.382 5754858.212 5771336.567 59077.85275 79493.93682 17651.22941 95131.84851 Ethanal tetramer 16263655.26 11934864.42 13836420.32 13277456.41 8191561.144 5867500.134 7576937.672 18381949.08 7000555.569 6025487.168 8802882.733 9223646.379 6135080.515 3418168.053 4277935.005 6853911.673 12122004.55 7606739.375 6681126.412 7158795.232 21029438.13 14512171.85 13509229.95 6234029.451 10935198.9 9727540.145 10460549.95 208070.0261 20622168.36 11172021.17 16758134.18 11211887.71 16763125.08 15270954.01 1793450.882 1990603.426 2292085.802 3503728.805 2,2-Bis(hydroxymethyl)propionic acid 8887897.434 8800654.944 8751940.804 6771245.719 13434401.74 10649001.77 5621540.264 5132535.82 4636835.417 2755801.846 3589395.139 3406786.391 6386890.688 4199498.726 3679775.904 2636249.826 5405139.289 3442971.332 4619515.886 3521175.614 14352317.22 9782776.215 14649987.49 11817603.59 25548612.69 16222194.79 15301756.83 73669.2449 6846384.497 8606721.675 3987985.43 4921133.167 4355935.057 4273388.421 125135.6127 165306.432 205992.7478 140911.0788 N-[(2S)-2-Hydroxypropanoyl]methionine 2920790.24 1874389.851 2655213.889 1711093.917 3580691.188 2333670.728 2535375.423 2304819.735 3835532.899 2927611.605 2822613.124 2474231.157 2275371.677 1971470.774 2291178.864 1737309.937 2022770.629 1819679.332 1971243.189 1414211.836 2992290.92 2091506.928 3825614.816 2776009.288 23495741.41 16420753.91 18615281.61 130895.8374 19745417.29 18933465.33 5772371.69 5356245.461 5884143.674 5607324.117 18668.99949 16381.97504 17785.73997 19943.59535 Ala-Thr 13889278.13 11410984.32 12403008.3 10183175.12 10070885.1 7286946.044 10317621.3 9706251.726 11409154.12 13436823.91 14771088.62 12464807.72 13836686.01 11464481.15 19214253.77 13755316.02 15935192.95 14859799.43 19410833.25 17598884.59 23077267.46 17078386.27 18226528.33 14042687.87 13442959.47 10725377.27 12515381.96 622460.9867 11538432.87 11577586.38 3662216.964 3653888.2 4432459.476 3375774.698 27981.35911 23816.56293 22457.11013 25151.90171 Ne-Acetyllysine 14233742.93 11920637.84 14587909.59 11152681.32 12988559.84 9342406.753 14491534.51 12558094.24 15377014.11 11906510.76 10292960.79 9448604.168 15111734.44 12797961.42 12696188.04 8894931.864 14521230.71 11959552.2 16475542.59 12260039.85 17067349.01 12604283.91 17182990.15 13840776.52 15465955.7 11036897.06 24474865.54 992696.5201 13985417.75 13811796.56 1500629.241 1410295.043 1439439.505 1492773.62 38426.64782 25253.7445 21660.19143 23026.54473 beta-D-Mannopyranose 10097837.94 9113104.408 10648753.58 8965672.236 10202065.46 8368121.368 11427788.03 9943454.504 7498641.385 6877559.393 8732632.877 8280856.386 15245086.12 13835982.68 12572869.32 10572656.33 8459965.933 7234141.052 9478123.186 7505774.868 10185889.39 8249959.279 12237635.07 10399951.83 16171690.07 13653541.38 8466786.257 355928.5953 12708717.02 12141701.23 21249334.58 20475561.04 19452406.5 21751608.34 79787.54341 98811.84309 78974.7378 84597.77902 2-Methyl-4-oxopentanedioic acid 20529081.24 17302085.93 14145774.23 13451926.59 11224761.51 8404612.448 19103004.59 17549687.13 5597110.57 5999420.335 13853082.86 13359690.98 8374928.635 5782108.716 5400871.821 4807983.111 5340177.092 5277865.918 14132529.25 12049010.79 4283261.693 3611636.196 5866413.512 4722394.971 6934851.798 5274091.971 10737023.64 51573.64308 5271654.872 5198067.119 19138263.63 18488646.02 18374677.54 19313014.46 53268.94996 127314.2074 131387.7827 172866.3021 Ethylmalonic acid 17496121.14 14557430.87 17655239.19 13273489.83 10716464.16 7431339.91 8897257.382 8284452.774 12159857.88 9958764.727 4687097.456 4188143.177 5615702.005 4263473.757 5534638.836 3411829.445 8492182.331 7541515.849 9175533.498 6636087.41 25274674.77 19645238.71 11281914.39 9120918.23 13718459.59 11330724.09 19210719.08 335505.9359 13023622.72 11680337.28 2333487.594 2035787.526 4327285.215 1664129.523 161638.6359 19379.59021 17966.25317 203618.055 (2E)-3-[4-(Sulfooxy)phenyl]acrylic acid 870872.3668 649670.1385 1531725.029 1137061.933 294679.8167 358994.3218 1296731.107 1199882.241 2195755.153 1434152.828 2188535.378 1996531.353 463666.1963 293925.5518 763309.8348 507278.888 201349.8559 167857.3576 762699.3497 520750.1137 2918584.285 1769728.149 1663030.151 700583.1322 1281365.183 722546.8847 20683758.27 580271.4785 26258723 25141390.88 1086356.581 957402.9325 970517.3712 1104898.507 24706.56981 21808.40075 24639.78955 27884.78582 6-Hydroxycaproic acid 12067390.96 11568833.78 17768019.88 14355468.9 20469240.49 14283001.7 20752826.08 18610979.65 13562204.09 11812009.4 16636945.42 14435032.77 15177151.69 14281528.54 13950162.25 9893500.334 10276644.8 9386112.552 11307209.41 9425491.521 12658045.2 10156389.31 16122939.28 11712556.72 16687592.25 13570018.42 21542892.69 325690.5877 14008430.68 13544150.86 13407404.66 12874060.74 13789868.54 13110281.63 191700.1138 633050.4701 357743.118 439002.3474 Fumaric acid 10987293.02 9404508.544 11060521.47 7653109.164 9556664.944 6563279.783 6625031.481 5773730.646 17050470.44 14794018.27 5376181.332 4391682.621 5206482.479 4247731.83 7268422.292 5283721.019 15306940.1 11858617.02 10804121.33 7891428.594 25024994.65 17176295.46 10620319.96 8209015.849 8857368.722 6567311.159 20163753.07 557019.5084 8877279.389 7759331.397 148380.0686 172106.9717 183222.4263 147641.4389 139795.8854 153492.118 20300.77761 18309.43906 Nicotinamide 14223641.33 12598189.43 13717283.15 13881183.19 13909012.09 11932380.88 20453742.06 17671599.19 12061224.04 13744645.43 13568406.02 14423157.33 13283451.64 10178633.68 13437591.01 10997708.67 21414991.12 18561861.72 8619070.7 7088965.954 9907839.594 8874988.638 12814575.32 11397278.81 13154864.08 11758031.9 7771265.386 833217.3294 12503598.16 12582272.85 19075149.89 21027415.78 20739841.74 19223602.09 198643.5539 56242.47671 51683.25265 49352.65212 4-Hydroxyindole 430202.5016 299102.013 330090.1535 286465.9008 349817.447 343765.8695 352392.4132 379266.1457 351249.3402 577078.867 11898536.44 9936144.345 262772.6739 244209.9409 323712.2828 247247.989 22667276.65 10783164.09 301438.2557 250529.9684 264932.0451 195170.8165 305185.2861 262664.8376 333038.3562 265236.5485 291692.1585 100605.1388 323467.3607 339747.2478 2603902.243 2043716.166 2190533.131 2592983.712 222815.8222 97534.28036 121106.3455 85055.44869 Agrocybin 7923821.141 7277354.901 9980411.295 7893257.927 6841968.456 6332441.099 10343820.61 11021726.51 10439746.04 8922267.926 6927421.244 7222949.91 7748400.14 7035912.461 8027667.268 6703065.394 6734676.273 6108671.011 9091580.485 8713718.738 9046407.409 7419938.758 19299065.09 16041683.13 20246156.65 18628118.2 21393781.86 1924498.923 14861996.89 13851985.19 13827597.26 13249274.35 14278548.84 13485710.93 1711599.223 1325527.757 1283955.801 1400688.318 MFCD00133175 13505569.44 12101736.46 12050002.35 13453265.24 11899872.3 11386050.42 13517899.69 12352149.25 26362248.15 21564716.31 8649559.83 8893670.243 9286874.945 9072675.336 8897534.573 7941954.589 17747140.96 19109767.1 24679973.99 21605590.84 16483221.4 15243212.81 16561381.56 12949919.86 15284076.3 13998355.81 23159546.28 1526646.079 17454105.34 19713166.91 7554569.57 8453670.955 6752555.341 8209261.524 2659952.813 1998236.415 2715190.192 3249043.177 Thiourocanic acid 9361175.083 8281091.263 10615372.46 9006673.039 5844355.54 4532496.249 9750174.743 8511548.419 11049352 9235412.193 8411574.681 8159824.851 4943855.372 4395440.633 4882464.73 3563380.204 4076197.559 3357328.919 6352404.184 5090661.436 15531276.27 15269043.06 18879128.34 15642721.08 19792341.07 16299514.97 21651905.68 945778.8165 11023000.32 10425760.65 4905448.49 4454292.593 4546699.424 4892719.268 24036.44862 19813.42228 34804.72741 20133.05011 NP-018661 19081751.35 16885354.08 10632119.97 8293307.044 9145668.774 7046930.148 14367112.01 12763855.43 6677346.529 7231418.659 3911465.375 4945631.73 5172680.614 4902612.81 5052071.748 3825462.25 8008345.176 8276704.543 5054690.045 4219051.353 19098411.53 14207577.83 10948373.64 7832962.19 15869239.44 11837879.33 16417945.12 603425.0072 20410960.47 19799630.23 15758283.13 13220750.9 13017180.38 16091096.02 818577.3591 933839.3225 890363.736 339986.1881 2-methoxyacetaminophen sulfate 21163707.59 16478455.6 15696305.79 13104808.24 15823518.29 10271115.57 17575473.07 14278682.79 16805312.62 13365184.95 10334503.3 10077604.58 14471063.29 11482504.14 11034721.39 8086355.603 14536197.89 11824506.28 9391365.056 6952277.702 18384498.72 14959099.58 19148503.58 14055187.19 17965652.98 13450969.8 17159048.07 626833.9943 17861106.91 17307211.75 1841363.312 1601331.981 1656207.545 1816902.359 38518.47561 21671.82696 24287.27016 18593.70579 D-(+)-Arabitol 17770950.32 16509523.18 18325314.2 15430188.29 14474966.05 11538668.84 16335261.83 13941153.91 17299015.47 14581982.24 7888978.674 7386964.124 7911785.575 6387569.935 10725396.9 8197206.932 20458161.11 15494810.14 8648811.304 7461516.551 11380685.07 7758400.942 12945394.17 9879626.016 14584780.37 11766889.47 14085682.99 2632336.838 11812583.69 10222638.65 7227016.935 8016888.713 6681789.588 7674763.561 76436.0978 42837.59534 42828.53227 43104.92311 phe-ile 4284412.091 4344513.683 11079451.55 9442845.096 7153352.386 5364420.252 6517978.921 5462006.693 6662541.482 6507315.528 19639779.75 18154803.14 11389219.49 9859503.783 15716162.57 11219163.92 11816335.89 8567403.52 16247389.1 10997421.84 5786125.947 4024067.239 7750471.511 4833295.665 7759355.967 5147374.81 3515979.977 62211.30934 9039089.24 8339420.736 12947020.34 12575176.19 12744498.08 12912991.41 18078.48908 16162.69094 15298.81027 15576.30776 S-Methyl-L-Cysteine-S-oxide 10930901.27 10835952.4 11056759.46 18794174.51 10576822.13 9678068.646 11704294.76 13824775.28 15303602.52 12282767.64 16121655.95 13653039.42 19754321.8 17327748.26 19169399.65 12848298.17 15176051.88 11358174.33 15805183.18 12890827.14 15837039.54 12930225.64 10925348.79 10349161.01 16047840.56 14660708.29 3690431.575 273462.8356 16191376.94 14403767.3 4684804.395 4122728.337 4390363.299 4593097.933 207547.8602 67616.71299 60469.89451 59269.82252 pyroglutamine 17971073.98 15917126.42 12517564.23 9878443.905 8949941.818 6863555.14 13694936.85 12464042.99 6058685.671 4758009.117 9570179.853 8676109.529 15240099.18 14941544.16 6036196.903 4349436.632 9279901.186 12914810.36 18753592.82 14011012.15 11773831.67 7786922.272 14261967.29 10892226.42 6694238.119 4929452.765 8691173.308 447723.4072 16482577.36 16846983.19 1409589.296 1337405.035 1232970.659 1442695.66 25221.43764 28150.85054 17894.15793 32439.00707 DL-a-Aminocaprylic acid 1111208.209 873980.6544 15324133.02 11206974.81 718209.5967 427198.4104 19097828.61 18274712.2 983873.2495 681695.2453 5214819.409 478512.8384 1065333.695 344073.4359 571303.3681 473690.776 1149602.771 715516.6428 594676.5903 602533.3074 333805.3008 370775.8919 561382.4796 529023.6652 669817.1119 504302.969 190615.2536 38631.27926 613872.0158 689026.7117 1728106.428 1641554.723 1367220.396 1897040.825 19888.1013 19204.24399 21498.68407 25933.18697 3-Hydroxyheptanoic acid 7455417.277 7392901.796 10604639.54 10010204.52 9202426.847 9116798.156 15202700.05 11010634.52 12873449.35 12012232.93 11234606.47 10307578.87 12340443.85 9098380.324 8713094.224 7322273.144 11731119.6 10830432.48 10257381.86 9897673.395 6373363.327 7331212.629 9373887.232 7280050.926 11043369.23 7346712.183 2980050.029 248657.9847 13946506.68 18749057.37 14382458.29 9905565.787 12512998.34 14339621.11 3652737.114 4624324.598 5072660.587 5611228.771 Hexitol 6846869.908 5943309.76 11426988.61 10388529.56 9582467.392 6938315.277 11831866.36 9107654.37 13262242.38 10727155.25 6181480.797 5873830.001 5865219.293 4870588.463 5609012.153 4435195.236 7206924.988 6069276.679 4866536.798 4039737.768 11101489.35 9131463.968 9476238.478 7484532.938 15507118.85 11884158.14 18181761.13 738547.6294 11324547.96 10580973.68 8671514.121 9478150.567 8677280.266 8932007.323 27813.04189 24722.6822 27881.91923 21999.09911 3-Hydroxydecanoic acid 8914319.345 14407295.91 7662099.694 6390703.86 9226406.266 8434221.847 8805900.2 8030382.018 8703602.298 7311338.541 5852889.214 4813053.953 5124677.968 5540110.111 5307573.656 4119931.444 10825432.99 8619256.399 7854819.735 2681650.506 15140484.04 11821394.99 10012552.53 8588740.858 12398568.64 13735325.03 9222713.296 368085.6516 12790043.57 12760918.53 6640762.372 9046296.745 6184743.187 7490383.991 531511.9252 455225.1959 602384.2727 653521.4983 (5R,6R)-2,6-Dihydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 1161585.701 1753120.696 1497159.466 1393449.928 1172456.744 1017992.65 1217260.257 605088.4108 1059031.799 457552.5012 239072.7386 372974.0358 728615.2507 543313.7677 502503.656 514671.6673 449314.8596 423637.1319 603296.977 517520.8573 2065089.011 1427997.467 2787064.164 2141277.202 4192302.414 2492711.436 8906165.782 162576.0151 14334261.95 8074812.391 1246105.824 1581027.617 1382916 1372481.593 301392.2575 30451.7274 22919.36637 18916.40963 7Z,10Z-Hexadecadienoic acid 12098850.51 12092131.26 8746329.522 9307019.848 9275940.226 9667269.888 8290241.472 7129078.883 12103098.42 9729055.625 5468168.103 7244109.12 5312893.923 5375469.711 6294616.848 5944067.621 10922058.38 10156062.26 10110017.44 9297734.287 9839005.695 9535984.055 13739678.91 12611876.91 13008230.95 12561759.65 9295961.61 754606.2459 10984879.08 11815410.59 13574467.8 1038148.833 15802915.43 12614605.38 245554.1448 225766.8105 255523.7455 299801.279 Ferulic acid 4-sulfate 166170.9688 226023.5092 823802.1955 512853.6779 1348234.708 761278.5 1405636.393 1145717.45 4464318.512 3054237.44 1878101.55 1712433.745 929543.8371 571455.3562 748627.218 479156.3638 232119.2946 130411.2337 1001718.714 683962.3529 2680664.959 1603880.174 2319655.388 1293550.159 2019745.152 1098076.582 16699308.61 246007.1169 21022519.84 19583807.91 657899.247 567698.6051 596241.0733 667934.0021 17541.71166 16420.17249 18988.91814 22851.97125 Ganciclovir 17402998.78 12790274.66 15718147.98 14394200.26 11061868.2 6836280.49 10486195.04 13431747.23 12545869.17 10493543.51 10273596.65 9446607.742 11151152.04 6254159.703 11497593.15 6191764.933 11587500.05 9090450.129 10266241.32 8166431.199 17768261.42 12446495.4 10676776.86 9185598.158 10212105.63 7494290.371 15040527.82 92430.46682 8921460.138 9518864.032 547939.5931 666749.387 605229.5421 582926.0703 47882.06806 64685.10214 39980.48227 31068.71136 16-Hydroxyhexadecanoic acid 2061817.777 3891718.104 5456763.824 2089389.63 3672218.526 2818768.357 3736293.972 2834879.549 798977.2945 2402883.983 890401.4996 1287603.184 2705999.742 1516903.63 1332013.415 1215038.438 1117411.372 8505522.02 1123656.721 1318179.124 7977293.808 3641835.749 2540337.024 2552266.519 1025514.538 2118995.77 14499679.6 141366.9707 4282349.533 2809130.874 15432821.47 11922520.58 13594782.7 14996354.03 2252139.168 2270133.651 371896.1507 1738607.071 Hydroxycaproic acid 15874964.28 10185112.66 5976017.749 3885462.833 7122128.035 5346077.163 4678112.715 6783599.34 6354069.368 6201980.833 6627254.782 6034806.113 7521175.605 5358917.663 4816441.678 3743833.632 8800630.342 7296319.056 4912243.641 3633668.674 11770404.29 9329696.316 10129361.05 7465414.463 11463167.59 8339959.565 8565724.792 241115.0085 13610708.76 12812111.01 8249695.547 7936669.401 7769039.747 8315472.834 781637.4678 321045.0196 308659.5151 238146.5554 Acetyl-L-methionine 7522963.703 6990896.17 9513593.159 6591200.674 10719678.28 7868191.123 15950811.19 13329455.39 14937675.82 11318792.22 7687442.912 6515302.178 5799419.196 4396791.025 8041798.908 5962458.579 5700296.562 4807137.692 6281644.644 4384060.197 8221180.22 6409348.93 7972156.002 6146423.176 12299407.28 8941363.882 13297181.01 394538.2554 8891806.185 8452905.274 9514377.54 10310184.02 9221268.67 9874601.289 34971.89328 51808.37292 18960.50884 18893.25079 lys-tyr 1444994.097 1268677.825 2458349.971 1990626.835 6618762.073 5186966.4 2651627.838 2671032.762 382517.7713 328655.0314 3331242.903 3581745.403 4557096.682 3948503.517 4050872.896 3305099.518 2484830.389 1743630.73 4152772.156 2796626.042 3029711.435 1967632.112 3429486.059 2358097.698 4836299.344 3677164.686 8380881.336 190478.1487 5392049.114 6045894.293 15355285.34 14187635.37 14708235.51 15195317.94 28992.02934 26515.75631 25323.20478 23827.66989 4-(1-Methyl-2-pyrrolidinyl)-3-oxobutanoic acid 1900919.835 3125468.625 2065235.219 2531460.797 3149352.127 4477383.53 1838206.786 2302374.64 1146826.578 2140904.708 1747763.799 3170645.007 1696754.773 2236078.292 1117449.284 1424370.705 1962590.208 2802464.192 1383717.827 2094827.209 2834582.933 2445923.871 1691202.433 2012092.095 2446191.799 1500906.311 2572641.599 116022.2335 1363844.852 2645946.886 12600606.43 13562990.94 12169763.88 13070289.29 78290.51676 33131.81008 26430.65658 55146.42168 NP-021797 4685592.749 4974404.365 5466483.595 4239449.572 4756464.666 2850328.861 3887191.511 3789149.816 4314133.237 3242185.435 3416823.571 2975416.093 3498639.939 2634285.744 3360336.243 2397853.062 4420310.962 3297469.389 2811352.318 2087896.972 5435899.887 4157388.113 6064918.442 4341969.115 5781948.135 3707493.953 710594.3723 207475.7128 4107046.493 5062455.557 13920071.88 12700864.21 12149705.42 14270974.46 6238578.88 232707.1214 254139.9305 133100.2509 Salicylic acid 2232615.685 1879220.847 3945616.747 3392295.255 3618605.254 2750244.45 3608829.827 3261734.184 3551078.887 2467849.217 2416488.734 1848128.914 2701566.018 2094842.362 1626233.47 1407600.128 1932578.511 1529030.121 2521083.288 1941630.825 9038608.387 7620291.786 9670968.681 6566631.986 12450409.79 9960919.241 3120562.485 616193.628 15627623.83 15345429.99 10602292.94 7682029.643 9915394.691 9923140.074 192453.712 79804.59016 106630.074 100911.8395 Oleic acid 14242792.94 11699777.58 9105251.955 7728197.501 14754472.49 7431896.114 8218502.364 6877242.125 4929175.573 6345752.849 9333909.998 10042727.52 6700323.793 6074162.383 6642684.377 7577282.228 9750103.02 7672285.221 10917031.09 6532326.699 11420261.18 10634368.17 11894785.47 9574229.826 12405699.65 11265974.63 5883653.164 994398.682 9662654.384 10354962.6 6352631.606 7579343.289 6299768.887 6924284.896 1814304.049 937720.7662 742764.4272 693598.4482 Ala-Tyr 9661391.287 6097198.239 5414705.464 4435149.142 7360684.074 4923755.022 6616895.606 6033822.773 9820497.82 7385665.359 14642816.78 12835135.94 11187408.07 9087347.891 13172622.58 8574026.176 10306036.23 7705090.583 12981429.08 8218490.482 8562503.66 6401008.439 9127039.26 6638825.814 10106233.23 5779918.556 7176260.517 313170.0686 11696764.92 9445961.769 4894736.921 4236005.216 4383354.986 4963220.595 17755.60442 17070.06569 18101.93814 21043.28661 3-Oxooctanoic acid 3129118.923 939788.5589 5224095.573 4512886.918 5095391.904 2097079.329 2692320.599 1924006.841 4015694.292 4526959.222 6209215.345 6047204.168 794209.8109 2070787.928 2615237.511 3855893.109 11893288.88 8327579.488 2658831.725 3541297.855 1032540.789 10757405.28 3168244.355 2507956.738 5049573.52 13938673.06 6395635.588 104270.5716 1134944.773 5752268.56 9896270.79 5714905.401 7879417.209 10323079.96 1765282.814 1737518.817 2623921.679 4261496.844 Isovalerylglutamic acid 7083885.071 5840965.709 10523945.74 8458973.617 11794848.69 7720091.625 9049710.573 8769710.852 5076279.499 4967064.255 9023661.886 8825751.383 10581006.14 8779167.317 9269844.152 6307466.304 7376255.684 5754138.302 6894496.063 4745735.92 5384865.48 4172724.583 7968718.426 6571806.021 14347069.99 10240906.33 5565450.419 36554.38259 7236051.068 7262563.77 12767361.38 12573341.91 13294098.85 12569591.35 31099.77955 22343.18027 17910.75769 15361.15688 2-Hydroxy-1,4-naphthoquinone 8428338.417 7184118.324 5440975.845 4323704.858 8015073.98 5849761.517 6275356.71 5752515.721 6698472.028 5501320.388 13594718.45 11970713.9 14791362.81 12536041.3 13508880.95 9209653.354 9066527.006 7153869.82 10955141.74 8281274.336 5029181.06 3975865.372 8047187.268 6217482.837 9749500.414 7241744.894 6876993.29 545214.6855 6430496.874 6303097.123 11038939.23 9918839.068 11220967.22 10601378.76 27270.75989 84943.66319 204377.0449 254828.1229 Vitamin C 984734.6912 407012.847 1418906.559 659817.3947 326805.6183 77446.30913 89119.50323 267553.0951 408778.4756 119993.6947 304540.8183 347974.2534 130417.4315 123967.4724 190376.4888 148286.2734 735804.5118 614352.0632 130777.1112 158505.741 1766268.414 384154.9356 722158.5077 797311.1033 684229.9953 648483.9831 16243249.45 867394.0075 284546.1457 398710.8214 334495.2668 233774.8546 245281.7342 349866.5281 278914.7135 338250.6597 337778.2533 375181.6646 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 6032798.53 5060975.954 4580812.76 4017353.416 6321720.328 5285815.964 5024611.263 5071767.764 4980662.725 3673331.105 6610578.95 6255042.454 10827075.92 9681158.062 9793250.687 8194218.66 15629495.25 13525914.38 14916595.84 14045520.42 6336078.75 4893074.112 9373899.257 8189815.829 12097841.64 9842241.08 6933978.803 895718.8399 10729252.94 10706953 12743155.64 12885839.73 10320303.02 13825337.56 17836.95613 18678.26358 17348.39179 18436.62019 NS1800000 1682034.743 1483001.49 2004039.601 1718396.291 1547906.506 1623078.599 1220180.339 1152249.512 15524527.73 14925541.13 10578573.98 9916619.136 962363.1749 1155744.965 5301450.337 4835551.678 11535543.9 9870258.922 5237067.925 4631484.192 3067465.483 3013838.521 3633874.848 2823115.757 2817597.583 2620868.162 3587808.045 551473.0756 9582704.391 9631516.482 9059514.827 9828010.461 10819414.32 8575687.702 24152.22101 33911.20056 22602.16119 23939.0888 L-Carnosine 2551284.665 2313416.459 1926073.088 1392165.213 11471072.51 8048785.191 2706986.384 2401215.852 2147963.031 1678621.902 4254842.279 4191032.783 1990041.197 1489467.631 2574904.022 1927489.244 3662159.94 2879943.949 2450590.368 2023174.091 11490017.97 8782222.593 7825254.766 6423902.658 8119464.409 6062626.567 14221074.27 760474.1512 4359932.434 4312396.458 26540.19758 173319.9787 199419.6558 173376.6825 39159.62998 24080.19668 21027.82625 20320.86472 4129939 5926969.057 6976579.925 10139611.7 7931952.337 6948372.888 4955602.791 9936800.088 8585221.414 14763793.99 11492155.62 5341443.338 5030352.006 5496983.924 4642903.081 5702366.623 3919878.677 7278812.378 6319106.044 9043225.34 7603434.024 8148896.51 6266200.789 6583706.599 5245475.55 12598122.49 9624315.645 12175801.58 533114.1896 6798770.01 7755208.503 3013218.005 2879100.682 3108979.28 2935428.741 58175.7072 45215.63677 42211.55173 69481.95877 4-Oxo-2-propylpentanoic acid 590643.679 822973.5443 8828419.531 8615664.531 915292.5329 344244.3273 14247694.92 12990429.15 531817.1295 358675.2518 580903.4672 498439.454 560789.351 565627.3379 664253.3792 369302.248 493262.0936 576963.8902 810429.054 872936.1548 503346.683 347648.5174 453147.1995 590305.3526 699466.2973 696240.1331 939204.4471 73280.90213 790827.2696 587805.2738 2037630.829 1796077.99 1874055.498 2047011.089 394665.8458 357801.8206 444770.588 449348.4092 his-gln 8593713.071 6796213.249 10492391.03 8035082.909 10758045.29 7648013.651 7659425.325 6479898.141 8419653.231 8045854.046 5674506.672 4994073.312 5138205.021 4589392.52 6129334.752 4553709.647 8678240.381 6706690.884 4752155.832 3658613.568 12618046.83 9726408.256 10124567.48 7664571.836 8258246.864 6447293.514 13298370.15 517397.3849 9606304.693 8749955.808 7430618.708 6936200.152 7098876.706 7339453.078 27457.55795 20327.78227 18197.309 16835.15249 Xanthosine 12003578.71 10209120.03 14819009.78 11030992.45 9044402.386 6617906.662 10053984.63 8390624.002 11684442.2 8853629.598 8309616.775 7838522.017 6892072.298 5769310.21 7039545.69 4076492.328 11504792.6 8898236.428 8275202.216 5356570.193 8580270.106 6219198.484 7612901.474 5643122.688 5607023.562 4133441.586 9031417.223 154901.1103 5032424.203 5132376.467 802193.8076 681389.6437 683118.6924 792272.8241 21756.51064 17026.46738 15025.40057 13905.85797 1726832 2719540.839 2697431.06 5098657.322 3848086.831 3635329.61 3285511.946 4033282.24 3751648.399 2753164.453 2555924.321 5437743.575 5210352.017 6021678.511 5540482.294 6429338.421 4835939.338 12596424.18 8244938.434 5303806.783 4962842.812 7558183.643 6682761.346 4984231.588 6794472.456 4806938.901 4670821.621 4547753.426 246894.4957 4696620.727 4773429.324 2562035.858 2723416.582 2638635.331 2605766.174 83969.23114 79459.02794 69196.20022 59608.97639 Orotic acid 6630052.438 5498301.77 6832961.296 5123895.619 5249002.159 7438474.301 5639674.168 5986849.226 10591205 14213048.51 5409134.67 4313519.74 5004529.783 8580446.755 6051343.672 6617468.374 5583287.163 5318082.032 10625683.44 5724849.636 9134583.488 8264338.542 7484452.981 9722219.882 12413340.99 10499146.71 7302034.287 882162.5363 5734231.864 6539912.105 3440517.064 3288058.947 3575306.872 3342882.028 32636.8421 23117.19738 21088.95441 47251.58729 Adipic acid 4088932.751 4717613.802 6145071.267 9213771.712 7779430.963 4821218.35 7341319.371 6689169.751 4423997.72 4365243.889 2405473.463 2503365.244 3111907.606 2692583.552 3251472.424 3589455.215 3471416.197 5123201.333 2662855.047 3435504.078 7159929.329 5226435.401 4190193.7 4254930.742 7020339.773 6178371.619 14645102 99536.76811 5534378.297 6058686.842 5555285.318 5748444.085 4329141.066 6139932.783 22116.15545 19207.59005 20716.42435 202017.4805 3-methylthymine 6993102.562 8373746.093 1876783.503 1151207.475 2923431.944 2105927.32 4876765.437 4123041.89 6492649.449 4772149.414 8667461.169 9336751.572 1953568.029 1618278.629 2161095.141 1875361.264 3843488.361 2707530.798 2424030.298 1948533.686 7775789.245 6458812.657 11925987.04 7988365.663 13504991.89 11118635.14 6539676.23 568273.6235 5506249.943 4774120.754 2621926.48 2297598.161 2049125.848 2714336.381 26243.06066 44412.42623 21851.00107 19688.25915 ß-D-Glucopyranuronic acid 6997423.326 6469947.315 7864908.438 7755567.317 5398023.716 3814523.092 7007223.633 6232214.302 8229883.358 6613882.402 3490926.994 3272005.245 3021400.391 2626807.722 5089617.881 3619902.202 9425905.186 7707420.61 3881639.104 3481905.615 9286061.85 7465181.815 7137551.561 4861239.516 5986475.24 6425196.456 13044186.82 653173.0233 4483799.764 4843195.102 235222.2188 353106.7953 220664.1397 281461.3364 68926.69636 34443.23595 54497.2612 84241.71657 Dichloroacetic acid 9438558.18 8933691.918 9480084.588 7763135.582 11631899.98 9637286.5 7956860.969 7147343.474 9244854.932 7665421.232 10314651.79 9509308.78 9074057.8 6926884.648 8517007.809 6552076.207 7593612.431 6728744.289 8392738.124 6668760.525 11206327.33 9208703.985 13242501.02 9747695.998 11905361.68 9296890.705 9576208.903 754428.9243 8888630.671 8919954.446 2694899.782 2712271.395 2660767.14 2712365.578 26768.04642 19046.25426 36751.33464 40582.22041 Ac-Ala-OH 10676810.28 9365784.887 8812915.073 8062107.013 9628679.284 8314048.366 13318212.89 11815222.53 11053343.54 8666641.624 8163679.887 7758684.641 7400587.283 5896169.88 8438774.189 6018100.107 7981587.126 6519562.018 6032376.344 4465091.006 10294913.21 8068740.079 9601324.145 7450955.359 13232521.6 8054488.984 12260854.46 412920.066 9556744.043 8630398.972 7297776.458 7368643.962 6656792.823 7532127.675 72290.24906 18420.07308 105510.1751 87884.81265 3-Hydroxynonanoic acid 8601153.212 12967055.17 9341015.051 7472504.514 7635385.763 5991846.773 6694541.754 6456265.364 7026853.243 6071213.087 8733648.317 4326199.017 4627054.324 4509067.732 6148571.061 3616539.304 5015215.973 5173089.685 7146778.964 4313549.956 10237750.32 8305624.075 8935516.475 7683045.911 8443020.236 6889719.903 2538361.587 351537.4997 8299147.787 8773792.59 6609294.659 5554676.885 6799781.059 6200819.916 4869779.755 4797487.778 5170575.847 5451453.812 3,4-Dimethylbenzoic acid 7606247.232 6665324.677 10174621.53 8039965.049 9822411.639 8145988.889 7747632.806 7640111.248 4660509.853 4699328.797 5585023.177 4589616.489 7731493.249 6412121.764 7111385.452 4285402.215 10731285.16 7428436.908 3826748.269 3120209.243 12618427.22 9826583.222 9904893.109 8526458.561 7208073.695 5152394.435 9575305.843 335834.3767 7180123.294 7205218.252 7470514.013 6987438.194 6636519.317 7608113.932 1251628.181 1236887.897 1364269.308 1087154.808 D-Alanyl-D-alanine 7790704.053 6781196.027 7586318.095 6180658.732 7051047.721 4549136.122 7786199.72 6896874.931 9809522.568 7581703.751 10054802.71 8925619.779 8973255.173 7080230.117 11366346.59 8111736.518 10674085.99 8286783.67 11334038.15 8703098.29 11894856.15 8973014.593 9216365.564 7018147.791 6667164.944 6343025.73 9103351.394 352876.4594 8666711.199 6343282.017 2675927.069 2607184.233 2556436.877 2701864.616 39107.74307 26186.99639 24274.39123 29002.2517 Dyphylline 221014.0732 223881.9772 164252.1706 145686.6612 270313.3127 146494.337 183391.6217 154237.8295 170225.5615 151170.3401 196030.7561 150747.64 180377.1216 148763.8396 192857.9604 123717.5095 260299.1615 303669.9819 144358.4681 116592.1035 478554.2116 288138.2612 364865.8435 670247.0621 426941.41 333915.7156 12835154.59 693496.2301 350307.8618 286644.5958 573557.3279 729227.5864 567497.2426 627724.6449 27498.24203 45380.25546 54498.66635 20855.01719 2-Quinolinecarboxylic acid 8174855.11 8899434.718 5518305.181 4204542.396 6794629.968 6103321.463 5121975.872 4585391.312 5218900.49 4512169.388 7068208.172 6585269.26 8950657.188 8268906.256 5868191.943 5930452.995 7190425.78 6427688.551 6596148.655 5169140.238 4863677.782 5686796.038 8614515.474 6399345.119 6643514.515 6620725.743 407298.8728 381255.2211 5524715.177 6426959.214 10912384.31 11114680.16 9742876.776 11293186 33401.62161 25460.20185 23091.83424 19353.9683 3-Isopropenylpentanedioic acid 5826459.424 3727984.473 9496441.551 7210009.597 13823573.29 6416925.992 7394303.73 6686958.634 7660750.37 6609365.373 9421032.645 4748721.763 5362288.545 2005131.713 5073503.984 3212449.687 8222695.311 3974866.852 3847998.149 3082622.456 5297527.879 5638701.956 6628332.214 3980239.445 8764643.624 3425126.703 5500069.595 214061.1121 6219155.589 5039981.336 5050427.333 4125562.974 3507070.337 5094314.359 198011.4379 18563.36818 124718.7471 138347.3684 9(Z),11(E)-Conjugated linoleic acid 11356612.16 8670696.768 5623588.327 5349449.684 10386451.31 7747630.117 11276654.44 10415080.42 20422654.53 17792961.68 15241768.49 10344944.81 10686400.34 8001736.373 8492944.876 6217071.244 17525781.61 16250055.84 35290069.69 30864569.98 10759933.89 6215019.452 12784377.39 7493096.125 15930072.82 8168437.245 12059865.13 1342697.36 34268789.06 35354952.29 9518656.966 9518656.966 11799723.73 401355283.1 261073.299 206948.3691 341509.1135 2195960.816 MFCD00025555 8353398.212 7796115.926 8837022.735 8521837.929 6095446.477 5359942.033 6318073.644 6185556.205 9906192.049 9026376.189 12444642.07 12300894.37 9910421.901 9243017.941 10035920.81 9513581.287 9939127.196 9951203.643 9101613.677 8273032.321 10818208.59 9728038.676 8926272.157 8814712.626 8364315.279 7251372.878 325578.0139 20166.66241 7824273.589 7880176.214 8065875.1 7892333.856 7866627.4 8084700.632 20514.24418 15784.48861 19800.84476 12444.39563 tranexamic acid 4254441.54 3431526.276 6000240.669 4732141.186 8230233.689 6487842.992 5677049.484 4812763.591 3435514.487 2671991.159 9701776.657 7936590.693 6215203.088 5180941.139 4872976.347 3615005.599 5075465.94 3828816.56 4941083.494 3407505.527 3841915.976 2958066.485 3974516.903 3718453.592 6541750.662 4789736.377 4319527.472 127179.9038 5884011.36 5959754.915 12242597.92 11420409.27 11440451.04 12244885.11 30637.68272 24470.73492 26105.08024 22353.61847 3-Methylcrotonylglycine 7646505.292 10365458.71 3849382.22 3493199.335 5703850.202 7884846.805 6124510.709 5398239.311 7506076.062 5468516.358 3582200.58 3261404.46 5583358.004 4630368.103 7640766.655 5381484.315 12802930.72 10389902.02 6008069.501 4950757.884 10400307.07 6197625.61 9298171.076 7670155.066 11027205.41 7149886.454 7741023.616 361544.7513 9675398.307 10998487.76 6801001.882 7656665.79 6857525.451 7047768.948 25809.86483 82249.13805 88211.10576 22395.4107 Tauropine 4767439.173 4313685.439 10594674.67 9566695.082 5951764.194 4110110.264 9051411.492 8453429.269 10730956.19 5671356.393 12192033.22 9476939.166 6377685.415 5417359.614 8595802.917 6607655.391 9589539.781 6250031.442 7425357.844 3875199.278 7044739.626 6899016.209 9521183.7 8646407.225 10370865.96 7388870.738 12365833.75 509666.5266 4083750.053 10013074.77 9389590.982 10429211.75 9067830.037 9837972.963 22680.92603 20590.39635 18684.235 18642.07991 Glycine 6607565.858 5764871.048 9241626.358 7976857.526 6851942.077 4828373.94 4838199.155 5129333.359 4991283.691 4599242.426 7047317.022 6279284.527 7637319.129 6903177.911 8331401.161 5965995.863 10204300.36 7396344.995 7585639.133 6218484.637 13321628.61 10211567.9 8982451.152 7223716.719 6081239.395 5427855.045 9891860.287 559620.2947 4796774.86 4231465.138 1000703.852 1019428.056 1038337.126 996899.8539 319991.6726 109029.2089 459363.0266 121634.8338 Valylvaline 6354813.398 6497602.601 5352913.383 4891228.212 6361654.472 5304906.631 6279309.397 5181190.589 8194485.315 6669369.163 11902348.36 11075914.95 8874054.313 7754638.106 9795292.142 7621904.182 9053899.415 7163717.542 10291338.75 7913496.51 7038725.799 6117771.414 7204481.676 6014917.119 7793088.195 6343945.324 5448138.413 184456.6709 8116746.845 8290484.426 8469717.871 8038159.812 8014695.387 8565680.6 16889.68506 15670.82864 17282.79381 23947.34496 N-(2-Amino-3-methylpentanoyl)glutamine 6593404.674 7994947.548 5109600.959 4230552.615 6592821.953 4489297.235 6848207.599 5197976.696 8963773.85 7420034.6 10069265.65 9090559.15 9428192.943 7326918.196 12216161.63 7998678.305 9346352.127 8873565.174 9374268.816 7655597.742 8657841.134 7944530.654 7315493.066 7975466.69 7559647.013 6171282.915 5601049.177 231658.7668 8896126.018 7387374.07 4011989.783 4157125.06 4104018.254 4016354.386 17924.38679 17251.05827 15796.96676 17388.88569 Aceglutamide 10281890.22 12294802.08 8327737.935 9681242.293 9685193.959 12231247.29 9682114.064 11838395.64 4355692.534 4769911.918 3887156.622 4447717.168 3474452.194 4881626.642 7441429.392 8326083.889 10990883.91 10565357.17 4560468.919 4885288.329 12877504.04 14621373.4 7664798.043 10065705.48 5919388.319 6583578.707 7836881.329 490850.2637 5897965.012 6288254.826 3253284.355 2981207.321 2300328.347 3356975.781 34805.58124 23157.87779 19315.20223 12078.1803 8-Hydroxyalanylclavam 6672279.383 6235082.34 5795394.578 5241388.987 8479087.115 7132555.665 8939980.811 8665260.05 3746803.252 3029951.736 10043846.77 10145476.19 7853778.867 7379990.696 8783867.167 7850380.459 11744062.33 11703743.78 12352568.47 10957464.68 8950399.367 6443204.854 7632821.575 7203173.466 7079190.332 6918306.913 11023030.21 205597.579 14929853.77 15264912.53 1103129.925 1669447.174 1165192.486 1193698.12 23107.98169 21884.53446 26079.21198 32605.35144 2-Aminoadipic acid 8143596.622 6958323.153 6606807.899 5657614.916 9605790.893 7519100.938 11913214.65 9970488.417 8977139.543 7265387.81 5264291.396 4970446.104 5498379.852 4158236.274 5547410.257 4664979.322 7498030.123 5695452.822 5987333.619 5223136.178 4853948.603 3852301.186 7624963.702 6461929.228 6738653.542 5270190.798 10768395.3 131793.2043 6815331.461 6474211.969 7727714.201 6873308.052 7278011.853 7657513.486 26979.37622 39556.97803 51033.85779 18736.68684 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 4331763.907 4194485.519 1947127.871 1850534.527 6150144.842 5186497.796 2059980.148 1901049.713 2637405.208 2405649.455 4048429.136 3901098.326 8240938.518 7263147.558 1922134.064 1557610.341 2036392.346 1557355.087 1805979.116 1598786.556 6022598.176 4860902.583 9976647.149 8320524.91 11673095.85 9517474.662 5937249.01 281773.5767 7303173.489 7431839.397 5866705.098 5321481.885 5851611.448 5696027.097 34097.54534 30946.63033 30570.2071 46344.8323 N^5^-formyl-N^5^-hydroxy-L-ornithine 5680128.512 4528174.242 6676986.313 5101426.043 4337575.625 3125249.127 4637426.426 4281773.364 7523842.695 6642390.294 5712549.885 5737805.568 6441641.279 5136532.528 8797388.23 5883099.822 5827191.418 6441668.127 10516274.85 8086971.741 11056910.62 8845247.782 7228003.943 5751215.796 5416896.861 4075356.56 4644403.802 149064.8876 5488897.893 5266123.998 486835.6613 575248.3023 552005.513 490665.8856 27815.76332 29620.41887 36349.50048 20911.36899 Acetylarginine 7042111.341 6053333.318 5642510.477 4530176.495 7857127.232 6124549.249 3887413.949 3485245.68 5059542.716 3537211.89 6620185.589 5906255.979 8166134.975 6463755.629 6898814.224 5228791.565 6702820.705 5426443.154 7421102.469 6103841.949 10777869.39 7079831.453 10192027.64 9162864.886 8932147.459 7138326.68 11350668.02 411829.8526 6794314.896 7259377.091 945079.1027 922490.0348 910337.168 947976.8012 30756.1511 23864.9272 21187.09159 18622.46495 N-Nonanoylglycine 2293315.42 1881562.402 10424549.46 10222351.59 3865672.648 2795547.261 5679165.641 4924415.331 2827361.947 2173313.683 791108.5602 883882.7099 1760333.991 1274722.538 1390422.56 667657.5844 2211141.605 2025858.836 1999179.371 1554390.937 7960171.033 5234654.177 7207799.655 3801310.64 4204968.721 3346741.901 5689917.726 135496.1186 4591177.936 6566561.303 4926651.261 4092956.375 5628794.351 4389977.319 40755.45847 57766.88096 78872.39448 62395.99831 CAPSO 2241753.331 2436862.185 5793275.304 5067117.018 10385509.12 9333440.797 1752005.649 1774617.92 3063510.907 2538400.437 835955.3798 724649.7279 1327257.398 1283854.165 2680095.452 2346182.64 1455007.242 1346370.031 1854157.238 1724683.999 3571056.432 3111664.863 2519185.597 2227044.832 5197731.594 4779458.06 189733.2124 266211.1715 5019246.557 4627102.648 3808573.937 3544874.106 3553763.346 3849677.121 15245.67169 14756.1837 19252.38371 22091.90478 Deferiprone 7160096.166 6674008.577 5820522.974 4566035.495 7516113.617 5002849.226 4690163.587 4086729.398 4582917.792 3715722.957 7925709.208 7666808.714 5561069.809 5018629.024 4617195.536 3398860.104 11081072.9 8104013.997 5196451.023 3910558.99 4550436.764 3215106.897 5612727.719 4182889.642 6603161.386 4403742.844 5944432.582 57101.25417 5368428.251 5410548.32 7582046.728 7741622.321 7939892.482 7501006.472 38777.94843 36590.33803 44511.99944 53467.055 6-Deoxy-D-arabino-hexos-2-ulose 6910815.43 5942863.854 1032740.902 762696.6577 1611893.554 1003803.047 520992.2177 489656.4002 1174591.962 1197231.218 331233.7875 251073.9624 447301.0139 385379.7682 1139952.54 846863.8794 5687893.279 4904346.821 2516186.796 2013500.521 8765411.193 5518319.386 3800457.564 3161113.941 2943636.3 2042488.373 8762703.007 236035.7709 4782249.801 4698058.285 54342.27069 20209.63506 396289.5751 54342.27069 82345.05942 133250.3515 34040.29871 69012.11657 4-styrenesulfonic acid 1122785.308 1034562.838 1011898.999 904442.7952 1546789.787 1315803.099 1774420.01 1768172.501 11073691.55 8957442.929 1816753.084 1322375.651 1796073.935 1618264.074 1614095.504 1275041.632 6739505.425 5469969.699 4778654.821 3902023.102 3150101.04 2241521.914 1832060.406 2577318.14 1792504.684 1520283.681 2637064.402 218554.3475 1923926.623 1867084.839 4465415.261 3359277.396 4101063.578 4279593.339 300470.3861 254022.9982 270687.4822 289232.037 2347 8619488.401 6088768.829 6771682.385 4565377.962 7731138.628 5787243.76 6809563.814 3718682.572 4498523.319 4370113.216 9066075.946 9090316.12 8526830.859 7916832.251 6462363.591 5106577.7 7231251.419 5909593.532 5015315.683 3817479.967 10207753.09 8037287.981 10088778.06 8852699.793 9222200.572 6109360.424 313681.4961 234466.1597 8041545 6949281.157 7955611.237 7556739.787 9560226.323 7274658.809 4435651.974 3393930.387 1725219.93 2402461.781 (±)11(12)-EET 8304519.572 9958814.382 6288913.619 6005149.988 6745610.416 6330206.659 7421919.449 7707326.281 8617415.376 7336743.227 2490613.581 2911170.487 1857254.756 2353526.75 3176011.674 2961656.746 8162566.24 7593602.978 5737065.136 5764247.034 3287911.86 2218272.359 4634750.829 3399479.713 3960319.01 3188779.458 7184599.304 471889.3155 2616091.938 3581386.703 7440123.885 7900028.715 8725581.21 7120755.496 154951.2933 134179.1999 132657.3115 125626.1926 4-Oxoproline 9104882.347 6957644.619 5726054.926 4858790.318 6938575.008 4497771.504 5294395.386 5609163.347 4436976.771 3529779.532 3974469.027 3609893.913 3773674.636 3209648.713 5516004.63 3795431.857 6367736.04 5912193.416 5117480.285 4074114.866 11625215.76 8743298.518 9626616.761 6449887.029 6499742.238 4174145.69 7785489.269 216922.4418 7234028.622 7127451.139 466018.8912 348242.9617 373347.4276 446761.1913 185830.022 329205.2382 21611.38832 18802.27045 (E)-Aconitic Acid 4706060.994 4155044.432 8058398.548 5586057.836 4267824.785 3612267.887 5491168.249 5893105.241 5156276.054 4408559.844 4760007.943 4266579.988 8442666.099 7168486.554 5722433.53 5016585.313 6664873.961 5444629.928 7629573.185 6019104.657 4924286.816 4524258.982 5309369.386 5514935.014 9750402.169 7755894.167 3537876.801 188303.7733 7169239.377 6695952.827 3336510.189 2754802.393 2754158.501 3470454.475 37133.38482 27357.86371 49820.01678 40006.99331 Glycyl-L-leucine 6183143.327 4513154.965 5175937.087 4780986.894 4906975.336 4267768.549 5155997.882 5137066.54 7556835.252 6930498.277 9747334.301 9526003.501 8575021.577 7451445.062 10057362.51 8600928.335 9509213.11 8055006.303 9914742.212 7375544.688 7926136.79 6738733.982 8327463.178 6840034.659 9129548.539 7740739.057 212664.4025 13488.94779 6816566.577 6537642.604 4453293.078 4394692.286 3823536.744 4692027.616 40657.49305 16531.94388 22786.45317 18173.99946 Aminohippuric acid 3770291.916 3282864.987 8456377.715 8580747.974 8277555.924 7425879.59 9521775.405 7265561.914 2689996.296 2128898.526 7063571.305 6441338.543 4266469.517 3712751.034 3171915.49 2250089.034 5005251.276 3986052.794 3431527.305 2657780.114 4311918.563 3290018.768 6254958.302 4513506.127 5883078.582 4880799.577 10285231.48 413685.0418 5502710.718 5288043.827 5355389.005 5388560.113 5319245.905 5379159.506 31459.66756 56467.59681 54970.0279 32702.58227 4-Chlorophenol 7329884.572 7896587.352 6322966.357 5876957.62 7962543.556 6329955.59 8612243.538 6473711.881 10843844.63 7803874.845 7526212.379 6474816.205 7725519.208 6906042.491 9213423.651 6738750.089 8512443.337 7633819.664 8515198.59 7875746.695 6420684.317 6615527.124 7253363.839 7909057.951 5677789.3 7370700.328 7113049.148 578661.4906 6601907.716 6244773.164 2085246.324 1513711.775 1731499.354 2071498.783 2881608.678 2820212.9 3274828.265 3230678.764 N-Acetylnorvaline 2377510.872 1961795.767 1056015.505 744814.8621 8530532.482 6583652.79 713240.1352 546251.6282 532370.6356 840487.1763 9733679.474 9409088.885 732456.4606 728798.2427 699158.8657 447939.043 941360.3452 904616.6389 2218310.972 1927874.618 2181876.515 1574358.644 2200263.36 1605240.412 2903039.104 1944565.195 1916023.267 77129.57396 2310088.853 1870188.319 1981783.654 2133036.138 1843239.41 2081726.589 23566.77858 20071.97769 110373.4774 22019.59742 5-Hydroxyvalproic acid 5520394.292 5305466.773 7443429.224 7120074.214 9232660.707 5739050.414 9621692.762 7358050.68 3370389.309 2754160.981 3481658.105 3136431.841 3458888.44 3069225.972 2191704.826 1246098.463 4064518.138 3583410.205 3114709.169 2672992.775 5302594.342 4713920.795 3785304.631 3997834.036 8361822.853 6108345.168 8062659.264 215485.5406 8596365.552 7005999.991 8469155.22 6493442.038 8613535.757 7735637.199 200931.7466 191564.1764 218458.7347 213102.2791 N-acetyl-LL-2,6-diaminopimelic acid 4333600.041 5004039.149 2916354.25 4238441.772 2502166.814 4468694.26 1967663.883 2897509.71 2660958.052 4005951.149 1404981.386 2238946.332 2769869.542 3597921.075 2726316.862 4250143.484 2354391.802 3414377.899 3764363.358 4656812.893 5385496.461 10411708.12 3194284.982 5088735.951 3126839.689 5492916.74 5026429.249 718383.8495 3082602.801 3416922.759 1766645.126 1695237.37 1357841.361 1857094.404 20499.41303 25286.75148 13377.54017 20037.09652 NP-002089 5716691.924 8251469.963 5441181.741 5296015.62 5064315.025 4983544.48 5785266.169 6022451 10825152.3 9464741.956 7321678.953 5512749.469 5975373.159 4602821.492 5764669.703 4974502.578 6509056.54 6604318.95 10648486.4 8792389.994 7540177.481 6033658.88 6113056.39 4367904.529 7008449.922 4369567.512 4125234.296 736367.4196 6443007.383 7327825.064 4162224.928 2704982.503 3917425.728 3875529.669 5326040.786 5023003.297 4486230.022 4452468.935 ser-pro 3602811.904 3251770.513 917117.2551 1097821.835 3011198.959 2069941.943 2442574.172 2435886.621 1646142.538 1553156.953 2085429.537 2017015.373 2938818.639 2624548.837 2074881.297 1578818.992 2789817.409 1929034.033 2103576.573 1512824.494 10544517.42 8307542.736 7063443.025 5262257.598 6010548.393 4392126.766 5782036.192 62446.75173 4523394.215 4393208.06 1843366.643 1824951.473 1649155.518 1889791.935 21725.30453 16236.18774 14369.81683 12974.01828 Azelaic acid 4741483.669 4266703.475 8110148.85 6283568.807 2769545.321 2146233.325 4076461.884 3728270.75 7862219.676 6599734.468 2834248.85 2462776.963 2010992.266 1803829.819 1759840.017 1328627.284 3011076.106 2575175.203 3312768.087 2679411.578 9963076.223 7134106.167 5650547.977 4359117.627 3968455.787 3006771.943 8847223.43 291118.8901 4295866.44 4057148.98 359485.4363 375193.3453 340527.393 370610.8933 138700.3626 137196.6486 264709.5125 201146.4647 N1-Acetyl-5-methoxykynuramine 3144003.259 3437611.395 2561177.766 2074203.331 4602891.271 3044416.065 3814879.172 2479037.07 5077473.57 3924853.091 9211004.406 6111228.721 5846288.308 4710860.866 9363491.007 4774254.792 6917483.91 4551570.732 8378172.408 5210963.056 4035880.633 3224117.201 5807349.676 3907594.372 5270227.869 3035181.926 2134082.004 25307.21678 5630654.683 6923677.553 6216696.83 5648895.625 4778683.247 6600302.466 25544.23745 22558.87506 22941.85961 23862.79716 11-Aminoundecanoic acid 3758275.159 3356487.107 4123550.161 3244995.373 5435741.432 4483830.601 5863732.738 5208558.679 4680028.9 3912219.077 9083180.068 8377090.685 5511103.179 5555882.297 4362567.083 3297477.159 3856886.82 3210648.69 4278629.893 3410777.816 2458284.659 1908806.56 3519855.957 2797630.239 3094554.6 2597511.844 2853405.281 78734.29105 4099410.386 4174948.09 5404226.624 5251728.691 5195617.162 5440021.812 24348.0664 20533.06429 22313.8096 22359.3468 .alpha.-Aminoadipic acid 5596644.102 4803458.549 4583009.675 3608477.592 4168081.956 2500839.645 2090802.295 1816675.078 2859941.449 2757036.357 1521764.926 1336389.799 1600137.094 1522448.62 2367436.145 1921660.625 4365509.002 3494521.797 2702955.629 2053197.59 9626074.761 6181058.529 5441673.136 4567724.282 2896550.845 1926094.888 8097960.791 287999.8828 3460463.394 3420872.043 64613.67244 33525.87357 52302.88273 54034.14497 46475.61016 26969.3633 75518.67638 15415.49227 9-Oxononanoic acid 4138702.138 4336607.729 5431169.617 3769579.438 6913350.193 5939958.108 6083045.682 6076265.543 4511125.581 3646918.17 4318094.709 4519836.023 4591917.436 3830469.308 2544965.916 2656271.461 4836417.309 3836468.123 3085413.135 2389177.023 3551766.15 5116616.454 3789961.968 2886310.869 6646794.414 5977464.316 1908175.177 967569.0793 7913244.452 9549208.699 8059360.482 7356218.16 7795557.901 7964203.227 1642026.353 1093688.086 383925.9483 117925.7771 2360791 4163957.78 4104488.274 3708470.418 2527734.197 3754647.103 3527031.682 2970468.339 2592144.241 295417.3904 927369.9919 4417383.828 3818430.485 4807454.427 3933558.925 2991994.949 2639083.423 4889225.057 3362390.542 249937.0406 266723.3401 8112160.287 6469752.966 6358893.283 5575617.865 7699094.362 5969344.372 7582073.654 452540.8587 6517352.177 6675982.977 7415432.37 6901479.61 6168491.218 7790942.295 111600.7837 388776.8869 113311.4959 582433.4615 3,3-Dimethylglutaric acid 2308368.027 2308981.524 1688654.971 2117341.359 326336.9247 319814.3456 300254.4536 1313257.339 763580.5662 1076879.873 356891.7922 414505.8524 126214.7102 473869.0982 2125748.252 1835393.354 2349778.692 2487591.003 267910.8196 1030489.96 9688814.612 8650640.667 2417505.063 2797286.262 3731864.635 3359679.925 3196223.57 149339.6254 3475875.072 3765992.083 1081878.085 1426536.984 1106227.093 604759.3974 24194.66902 123592.7906 116174.0594 108849.7372 1-Methyl-3,6-(1H,2H)-pyridazinedione 8384117.969 5227783.703 5429777.434 4905648.654 5826379.729 4320921.377 8326162.438 6847457.13 5404266.571 4728223.389 5709933.625 4697830.272 4393713.365 4236218.574 3421400.44 2712227.709 9002747.354 8068900.301 4260010.756 3203454.891 2094717.2 2012407.252 3116609.265 2182739.899 3782382.496 3267209.777 2231679.899 263401.8538 2064697.881 2118534.17 6765444.727 7253579.926 6076675.182 7174129.528 33059.32409 34144.89008 38153.86222 65375.4609 Guanine 6900216.722 6311163.812 7260649.783 5949282.981 4781348.74 4514263.555 5038556.728 4793135.807 9171674.475 6665746.422 5117453.79 4477146.426 3383269.889 2927188.451 6275367.896 4555202.232 4726169.601 4407014.386 6523650.048 5566118.129 2926053.792 2433648.153 4793014.429 3899221.947 4587869.807 3318671.07 6822066.381 329357.1775 8050374.825 8030827.356 3661096.741 3709717.526 4311977.079 3332544.271 19629.00345 19962.2554 21439.35152 171219.9341 N-methyl-2-oxoglutaramic acid 6151847.334 4763067.984 8356235.638 7476746.415 7743250.596 5471242.098 7660919.124 7169806.435 5568451.575 4125722.058 3384725.258 2329029.019 5882713.866 4732326.997 7506538.816 5960917.438 1357085.293 1116945.502 3434211.111 2638261.249 4249259.002 3193478.512 5721488.911 4492762.145 5255095.999 4425921.379 8104168.403 224333.1483 4716838.365 6507978.054 7073094.185 7610967.036 7574225.476 7074182.111 48485.10844 39652.66068 24550.55289 23109.95291 Isobutyric acid 4687054.698 4812020.478 5371535.486 4502875.942 2729876.475 2257044.434 3281404.48 2956622.08 4605852.268 4560564.185 1194292.469 1350548.649 1637690.627 1151657.585 1854179.707 920702.7409 3567394.32 2734632.643 3924180.154 2838317.455 7940836.368 5453723.566 2522304.848 2210031.415 3851169.177 2996046.521 6504318.643 54163.335 4612081.968 4417450.531 683425.9432 676169.7588 674402.5714 684574.6843 173230.4396 184008.1146 18397.46031 18761.04023 N-(Phenylacetyl)aspartic acid 3499658.648 3255354.074 6991544.934 5779267.551 8241401.173 5409150.951 7034958.269 6308561.946 3305257.253 2598907.431 7458978.141 6000588.193 4196911.638 3571699.021 3312704.263 2061949.648 4130983.121 3490493.738 3960424.486 3392623.581 2304367.462 1735307.547 4506109.671 3889070.084 7141896.286 4636111.516 4725502.268 43189.78664 6953871.787 7116733.52 4920719.497 4416397.71 4932375.805 4739815.156 127683.7851 25660.39535 23021.13201 20471.86154 Otonecine 1760109.874 1581288.753 5765864.506 4986944.081 2848310.251 2121925.348 7390794.621 6025768.869 3131844.575 2404683 3890249.198 3685219.256 7193102.981 5490521.227 2951890.166 2039609.983 8585975.618 7368029.591 1632018.99 1309410.902 1551687.161 1347197.624 1904172.243 1628763.282 4823307.579 3503222.718 2497228.379 54085.30874 2173885.745 2243917.797 4142762.529 4022566.889 4827109.12 3817803.373 28287.11342 19967.08116 39345.61076 20976.71343 L-gamma-Glutamyl-L-leucine 5788545.511 4888353.612 5627127.798 4753819.463 8022350.487 5628868.68 5467440.013 4836744.323 4041219.148 2875946.767 3686768.987 2912857.924 3848938.378 2968737.278 4225218.234 2510270.18 3066646.967 2615763.985 4883462.362 4004906.182 3865058.413 3064909.135 5066265.98 3366596.498 5172130.142 2953896.163 4517022.167 37007.0836 4336451.605 3512352.712 2471442.391 2512366.442 2264008.747 2551054.905 21439.60614 17600.76034 16139.2064 34281.12803 3183 5047742.939 4946928.749 6005481.293 5543303.695 7407336.587 6743924.583 3436077.943 3294079.767 2570519.583 2093046.956 2572198.994 2374487.228 2141919.124 1910885.44 4113063.356 3844260.23 4287234.066 3899223.316 4818730.803 4051597.202 4707784.632 103347.1527 4827605.971 4079973.396 5152865.828 4556932.833 3595832.215 12226.73818 3300573.405 2952547.001 3350645.58 2976991.89 3405053.6 3214643.864 12290.41936 35447.15851 43024.61116 40452.54742 Taurochenodeoxycholic Acid (sodium salt) 1378951.038 1149474.086 2344123.053 1778401.934 4279476.248 3141500.889 4120356.414 3867087.036 5659482.058 5512654.707 5276252.422 4604506.67 5589931.27 4614532.165 1672015.824 1177105.02 3901606.254 3360988.366 769308.7857 567405.6581 2162213.533 2020148.14 3139550.296 2703118.625 1985263.974 1648924.194 7921944.85 304366.8434 1397914.368 1640033.077 3483228.934 3056140.392 3295202.436 3415694.1 34129.54814 29143.66729 29263.17381 28807.62527 N-Formylaspartate 7425662.647 5469348.792 3100515.169 1814692.048 5543827.243 2569305.758 2419242.524 1927391.107 6283076.282 3014145.152 2349080.65 2128289.138 5230788.519 3517927.878 4082520.007 2049966.684 6654796.735 4417492.218 4636646.049 2528181.489 5757392.788 3566986.583 5459413.079 3411208.336 7018485.909 5797258.111 4962179.748 52810.14655 3329386.684 3874495.302 770051.6692 724850.1598 701738.5248 780519.0181 27456.21355 62455.8529 23426.7005 23711.55816 dacisteine 6603956.473 5782400.943 1571693.916 1798374.641 2538226.143 1698049.617 1852392.705 2429437.376 6832364.149 5725219.102 843329.406 661505.2262 4462040.901 4169965.384 4175565.438 3291392.476 2036046.255 1681066.77 2690382.445 1898775.408 3192313.021 2408786.533 4767490.797 4031681.868 6029945.475 3791958.41 2313973.307 41152.14613 3319267.59 2128751.752 291137.6453 215918.6625 111266.6009 294293.2227 16721.67812 26953.29852 20536.42957 27830.31559 N-Ethylglycine 6628193.067 5125993.194 6120917.093 4708337.083 3891370.888 3036706.215 3508678.899 2941914.686 3288395.936 2762630.465 2386430.22 1875388.983 2418750.06 1979084.754 2969320.636 2007274.053 4676754.03 3790638.309 3828941.205 2771402.378 8310954.413 6114649.982 4923533.22 4200134.106 3213647.594 2410596.737 6842895.294 392107.9022 3630991.969 3342185.59 161646.1367 152153.4428 165301.9155 157112.2219 39327.91205 25452.58751 94553.36546 15326.11852 Glutaric acid 3034450.9 3033932.418 1767429.442 1932016.755 1664753.39 1617146.416 1211829.509 1460516.854 1962137.648 2229548.136 1315081.377 1586522.258 1210367.132 1218643.205 1856495.144 1656226.633 3111923.57 3181358.065 2723778.018 2665550.197 7084543.708 5358374.686 2762933.021 2442870.63 3111948.427 2398911.587 4707863.109 401328.3291 2790974.595 3495286.124 243379.4599 275060.7079 272670.5157 241969.9168 1275356.645 1913691.551 2625646.221 2845336.462 acetyltaurine 3599889.927 2851377.799 3907546.302 3132720.789 3164466.466 2111269.82 2870591.281 2237472.363 4413938.911 3723334.961 1875103.546 2020814.82 2799374.052 2382220.728 2517381.017 1849390.351 3333851.265 1759429.352 3007368.531 2450089.596 7858096.635 5744786.631 4776747.791 3516046.317 3978129.432 3214058.038 6901131.772 348495.8339 4785453.88 4322536.881 1037317.885 947048.84 1062132.102 996695.0257 209761.0213 93126.87142 36531.86289 15945.09837 (2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid 6668988.686 5236413.484 4338208.303 3931378.055 6681955.53 4611082.655 7354604.319 5512804.613 5551819.758 4383246.944 3309195.553 2723246.846 3735905.346 2008802.197 4798807.821 2501037.276 6200204.861 4572504.071 3231926.47 3217185.801 4231896.276 3023311.851 4722293.613 3370898.32 4943191.422 3072257.158 4839469.635 77282.3343 3690877.197 3769880.096 1077147.004 1075005.188 1074858.69 1077081.04 28384.99579 17856.86893 16101.60029 21043.51868 CYS-ASP 4584358.328 3648275.222 4590200.228 3600177.879 4329247.208 3593522.28 4525059.148 4286213.498 3884612.938 2598979.98 5355198.995 5037580.776 3469203.619 2844060.721 5419707.393 3391122.646 8263344.698 5914788.881 4363509.242 2426942.126 4226102.311 2274156.78 4592521.478 3275498.026 5866622.301 4009694.847 6865303.674 132473.3987 5132474.871 5154157.524 2653456.032 2486869.405 2531221.402 2666529.287 21935.64742 20497.48455 15448.18597 27148.59166 N-Acetylornithine 352272.3215 435049.2791 379620.2254 269931.6433 364432.1543 369393.9526 723248.0094 593676.5898 788714.7217 560443.2728 271170.0046 294436.1949 515124.3911 366383.1064 393481.087 265529.0652 2089587.404 1055422.2 614934.845 597564.6718 4717315.698 3655222.162 4113803.11 3431808.249 7170487.361 5547003.81 6090933.119 401275.7717 2404667.237 2206927.051 262820.4365 280179.9022 250638.2 272748.5916 30001.79794 24326.41626 23233.80195 43588.7784 N-Acetyl-beta-alanyl-D-histidine 2555132.414 2184220.939 1356583.962 1086543.43 1672803.543 1408472.219 823353.4613 689907.3818 2164230.152 1952768.798 928630.3381 917070.4483 1032156.713 979156.2777 1443660.524 1011561.171 1515747.243 1284495.353 1999386.358 1548341.044 4997973.218 4102782.655 3742513.056 3041776.66 2791574.399 2276243.882 7328109.754 479982.8363 3822339.338 3584345.955 899976.116 858353.5574 887651.112 892101.2787 22509.99248 18949.4417 18753.98824 18357.74914 N-Tridecanoylglycine 1961980.056 1810764.752 5857870.17 4978239.148 2405264.745 1891142.87 2750996.374 2500271.552 2203262.183 2080390.764 265919.0824 197925.7195 569808.6715 583688.7944 442725.1068 400558.467 1116898.744 991916.0258 731925.0067 685568.4331 6505168.031 5810858.636 3849816.644 3049918.57 2525143.816 2076319.262 827496.0949 45695.97774 3036618.502 3271027.848 2879571.165 2795119.458 3189697.439 2734040.266 44774.6579 35520.71803 42067.64482 18161.61361 Val-Met 2859132.239 3418495.723 2574013.493 2955169.191 2577212.379 2678091.681 2805171.962 3114711.708 5416686.73 4168165.951 4749946.553 5272336.372 3978604.393 4693157.787 5498993.662 5429682.722 4920578.715 5170157.115 6262909.172 6175627.976 5825960.615 4049809.411 4440165.908 5069413.984 3895314.534 4745570.057 1940272.525 155801.8026 4430169.527 4196101.774 6535589.349 5219797.45 5396635.327 6549833.703 14027.01164 11723.98517 12066.01735 12400.52821 Hexadecanedioic acid 3208796.777 2859926.553 2938930.147 2466581.746 2228171.771 2042696.595 3361341.703 2688083.95 2971827.974 2135296.188 2477704.81 1995688.474 1100155.495 811628.6222 2001376.503 1439849.07 7829906.64 6461186.179 2646019.947 1734674.974 1577938.055 1211662.717 1917086.628 1635433.538 2640004.435 1732105.263 1056628.942 63791.5325 2421815.302 2700190.043 894507.2463 816057.8807 727354.373 884370.2324 34527.99729 33053.68019 43657.02508 53056.70673 Urocanic acid 2102438.034 2560425.566 3119500.963 3937675.373 1886164.564 3221078.066 2789836.494 3293418.338 2666797.963 3156854.281 3993950.023 4230938.1 2722685.417 3846477.31 1562900.872 2336185.439 5043438.133 6317105.782 2087657.156 2507211.508 5500454.689 6694695.794 4141893.563 5579838.024 3235338.642 4605295.634 3460400.435 560830.0493 3090155.209 3060262.796 1381099.349 1424487.178 1390784.837 1394395.864 135305.6391 81036.95363 133121.4909 96471.53333 Valylglutamine 6303052.084 5407086.089 4383716.492 3500536.907 4360860.638 3598536.9 4736915.553 4235246.791 4578161.359 3879599.58 2962547.443 2630744.957 4240049.557 3451242.544 4454936.467 2747210.928 3006795.166 2538927.068 4109351.317 3077400.315 4935731.866 3388187.978 4211200.268 3265177.385 4304897.689 2989274.996 5782395.443 277502.7425 5528709.129 5138025.064 1206303.361 1151048.463 1025951.595 1256335.218 26972.52839 28576.30808 20592.72727 20286.46361 13,14-Dihydro-15-keto Prostaglandin J2 504703.2093 370611.316 2666269.968 2356234.573 1077508.725 771306.5329 4050249.681 3653795.913 7399332.839 6151955.79 3383065.24 2820944.628 4500125.23 3719773.18 2164392.045 1630973.408 4080782.76 3696839.562 618198.1384 536871.8781 401903.6596 315357.4832 289132.1069 131668.3136 755306.6773 517350.0481 146761.5017 185539.0517 748289.4478 750564.2571 2580151.444 2451964.888 2502393.25 2580704.359 17216.3511 16915.6677 17220.82316 19127.38238 . 6056059.875 5297372.292 3271118.016 3329534.65 6408490.389 3777715.763 2315101.79 2480889.113 2777967.792 2246428.392 5840563.959 4800910.163 3139406.689 2436893.153 3153062.345 2167219.68 4580206.56 3375075.302 3475543.758 2880790.373 2763498.878 1479606.456 2998384.438 2427497.663 3834619.693 2889804.743 1494952.885 554180.6073 3614022.948 3618587.814 2644808.582 2615308.243 3357699.324 2387924.807 1531514.524 807030.8622 16179.2363 16404.01165 MFCD00041500 2492734.383 2553778.172 372591.9784 491349.4286 186962.1807 866717.1154 578541.0645 174114.0167 1452842.809 1498872.363 1694028.441 1203614.361 786427.0405 780611.2904 361994.2172 569581.0587 332935.0677 232296.9035 325267.8574 538583.8793 3626749.196 3085320.405 4100449.038 3583676.289 6051372.804 5633856.609 1363086.594 122946.3594 6734587.225 6947190.159 2550336.806 2227940.62 1889743.187 2853184.206 189801.1206 142207.1879 39421.26571 56643.27449 P-Gal 3923029.337 4307960.206 4698417.928 3769272.09 4942702.251 4463214.453 3836241.42 3431194.608 2369854.66 2432270.251 3769217.356 3728775.311 4868109.694 4593318.713 4197492.447 3488552.503 2849947.029 2072663.677 4106625.976 3219711.318 4902652.142 4169681.496 5157026.96 5275023.689 5805957.28 4898966.31 2142583.358 54272.20126 4883118.037 4500486.959 5854136.372 6345091.125 6056348.478 5943076.98 60310.22691 57723.54673 52822.71737 52994.94059 Zalcitabine 3396930.691 3113186.229 1514387.709 1433009.913 2545227.758 2465076.695 3998273.136 3566706.331 3124464.315 2604978.822 3522438.755 3273172.965 6280642.938 4958899.388 3724177.122 3085651.71 3006433.152 2563006.004 2605334.086 2089393.928 3031107.63 2656713.844 2474969.914 2317276.469 3278493.012 2671952.158 5089795.304 217811.8979 2697846.297 2594855.191 2489119.207 2546429.346 2260661.815 2592242.704 20715.69494 17821.97427 17201.79467 18079.8158 lys-leu 2161925.613 2069596.931 2540640.117 1970923.497 2158803.935 1384338.642 2140362.893 1964079.233 4275589.757 4024842.417 4651486.299 5477553.514 5425078.642 4241404.475 5194005.596 5005088.592 6787583.425 5254623.762 4487823.964 3444324.811 4046954.288 3212252.544 3126136.489 2621551.041 2922779.904 1555356.331 2129440.507 113260.399 3371227.224 2069600.065 390590.1453 621750.8146 407019.8744 448180.204 32239.76617 28806.61604 28652.35504 29530.41843 10-oxo-8-decenoic acid 733816.894 2740747.03 2011953.96 929298.9511 1600952.771 648894.0745 1096660.754 1692493.472 1289908.738 615649.0982 305854.4259 663258.0201 1172623.962 568196.3522 1287192.668 1090253.943 830513.2908 2114276.484 679376.0092 755878.9866 5671586.041 5495361.866 2767221.38 2624435.146 4766237.74 5435518.067 4717794.712 119341.191 4471397.725 4711829.219 4208243.615 3141782.221 2936631.469 3853772.561 501008.364 236578.1279 204718.4194 193229.1705 2-amino-3-oxoadipic acid 3038519.311 2838383.311 3980776.75 3615066.197 5056578.393 4244341.487 5753183.193 5663752.05 2592540.647 2290026.428 6157033.904 5876884.24 4907424.643 3970404.913 5269687.94 3835481.404 5767145.61 4980680.449 5665768.916 4721046.764 3946592.665 3075957.074 3767094.865 3116683.512 4522388.202 3368003.375 3357957.596 130471.3238 4658758.206 4943543.548 872521.1193 947154.9337 976293.887 866039.6295 34633.58045 27791.17744 25976.5995 24760.88001 1-deoxy-D-altro-heptulose 7-phosphate 2636752.157 2537491.612 2655660.785 2215842.718 2019140.78 1545690.059 1728579.044 1578158.543 2864265.344 2859057.451 4112452.783 3808000.462 5394216.774 5192313.017 4696772.857 3507684.698 6042720.183 5286540.054 5292461.179 4246122.185 3178595.259 2423154.459 2264983.996 1985763.343 1785268.096 1274014.987 3706909.88 213047.8529 1964829.015 1871067.328 149292.9506 116527.3622 135242.4544 143017.8219 43849.42959 47561.62946 26959.93271 32606.20518 N-[(3E)-3-Heptenoyl]glycine 1090828.103 921418.328 2311995.626 1840446.017 2106194.202 1720059.03 2588483.519 2238903.276 633388.0168 534067.3777 1569984.088 1270790.5 1471648.556 1159164.121 1405842.76 976949.5497 325322.461 281825.455 880054.7264 674352.0031 3984368.425 2990935.588 5251181.628 4557198.478 5933738.848 4356026.046 4485594.673 238816.0742 5642952.091 5008903.896 2334656.902 2360798.812 2452072.811 2301081.59 23609.19242 20095.33305 20030.83166 20470.70473 (5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 2029097.808 1542166.812 3089742.808 2136545.482 3686012.407 2998107.395 3259165.168 2845613.604 6767409.314 4201522.551 2212452.023 2169502.463 1667607.872 1440873.349 2847845.701 2004704.202 3377089.258 2949437.921 2946883.944 1860248.061 2459148.286 1385121.057 1918668.691 1220124.871 3134513.179 2231704.239 3360308.858 18169.59475 4006697.074 3917840.102 1578871.987 1276983.099 1445219.027 1570012.91 16501.07143 13040.79229 16113.76854 28297.58423 val-phe 2529507.726 2213865.886 2194381.546 1726412.865 2400618.431 1663995.045 2371842.639 2143916.09 2713517.278 2103796.597 5085903.145 4705229.495 4787640.242 3894003.081 5755618.693 5021449.34 4329460.945 2656971.115 4565397.52 3434138.435 3234798.073 2461089.116 3384179.003 2571012.982 3813623.089 2636073.262 2180468.689 24301.93094 2913977.171 2865842.228 1943174.877 1590825.56 1615815.198 1958001.528 18258.31424 26090.29798 17636.09908 24175.40102 (2,4-Dihydroxyphenyl)(oxo)acetic acid 1104064.042 964064.5975 2084043.914 1639630.227 666108.7742 521725.5852 712643.3241 596767.2538 858993.1951 771846.5049 76465.15873 62849.04513 379017.6823 331101.9449 400160.4249 333205.7364 550435.1458 451043.7983 248890.2508 220572.9723 7074164.18 5341178.39 1486027.005 1195829.563 1305000.242 972418.8461 1217850.588 17279.02903 720102.8434 693336.6691 91608.77246 85914.61595 72860.48623 92886.80418 36258.76956 24337.61018 17548.30837 15072.95214 Dodecanedioic acid 3891408.552 3110381.469 5056406.155 3264481.912 2430427.836 1546750.507 2950438.997 2673203.36 3791828.163 2377833.776 2338126.947 2245058.194 1908245.266 1262820.471 2383750.697 1488396.069 5345508.229 3735892.97 2395945.049 1472006.509 4455327.214 2921266.676 4856249.38 3335046.466 5288551.441 2991125.91 5582736.858 19751.50232 4195978.466 3455694.229 621894.0827 568842.0101 547114.6988 633597.4827 79013.70283 120465.6616 67203.74202 31746.50029 Cytosine 5214977.596 5057350.486 4552356.821 4202980.483 4469082.583 3670665.522 4156087.154 3854747.138 3832225.142 3108254.543 3833934.464 3524204.671 3415904.091 3239714.049 4193836.387 3339946.384 5445872.263 4592181.532 3217828.226 2600105.229 3600262.532 2914287.856 4245544.191 3310918.243 4674945.457 3864095.27 3944855.665 208886.4367 4366640.441 4403122.931 2984400.271 2799710.309 2808890.483 2986417.335 25950.09957 51763.66913 51612.93016 44688.06813 1780537 2979493.724 2342634.267 5359602.346 3800507.066 2060406.543 1720842.359 2245891.083 2504688.868 4491728 3547119.972 532935.8506 542283.2836 1199672.24 1295929.006 1162736.018 640110.749 2043326.855 1392040.823 2015850.928 1299357.451 4720502.753 3401401.927 3423934.9 2578253.176 1477953.574 1958579.881 4597579.055 145033.7072 1933442.278 3659946.822 477001.6015 483255.8253 466615.4074 482449.0063 134588.1711 152502.2047 133592.8849 111185.2246 N-Acetyl-L-glutamic acid 1155162.797 1251317.535 1456557.896 1407329.717 1280321.997 1025943.818 643082.1977 669232.7085 1130649.369 1360408.184 492341.1166 511670.6744 488150.0891 502523.4955 719824.3629 558391.9488 1824873.583 1613224.544 1288151.03 1012816.737 2481079.722 1597267.785 1104842.073 985585.1303 966718.794 596964.4811 5114639.311 97346.71132 1355399.119 1432551.322 89582.25786 74864.67986 77646.44257 88546.70671 21141.5668 33481.84256 42044.82564 37409.94736 afegostat 5157931.644 3759584.409 2574041.302 1985854.023 3522160.32 2732969.347 3129995.663 2908792.297 4168579.957 3315214.567 3149959.391 2820041.072 3252856.538 2589054.643 3542374.021 2832097.91 3636158.344 2811791.545 2892545.493 2118162.755 4242027.858 3035067.364 4803066.624 3474902.537 4850213.401 3599781.529 4413028.994 133063.5335 4656784.689 4235213.598 1546191.119 1589943.791 1770497.704 1487591.152 21175.93605 18574.53611 25505.2865 23114.63031 Gln-Gln 510220.3653 509152.4071 308638.8439 253374.02 442827.4846 176619.4819 470419.3764 414257.3372 156300.1547 128474.4452 211599.049 192959.5642 1093843.761 1014002.587 1081994.815 637651.7977 426669.2352 437461.4812 289182.1734 155360.3273 1017848.669 649725.9276 722634.742 499454.1281 962233.6214 910683.6748 360125.5754 85495.22741 525986.4973 656342.8538 4920127.647 4552603.712 4575908.149 4920031.844 25039.26117 21963.69451 20654.00749 20015.3746 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 3458057.092 2851221.934 4785872.96 3951170.851 4505832.894 3263038.036 2576593.926 2406520.359 3598467.149 3463951.084 2986425.285 2822195.716 3002763.071 2567324.818 2418892.646 1624071.719 4468443.398 3608597.684 1808924.464 1531817.958 3274378.608 2524698.462 2992603.838 2483369.501 4540137.56 3350222.576 4497963.057 245245.7585 3753252.813 3679137.627 4736301.577 4643722.013 4552784.236 4774870.539 18236.51929 16097.81113 14628.81778 15214.66074 1-guanidino-1-deoxy-scyllo-inositol 2123418.615 1937611.941 1212638.75 542851.244 687797.263 566614.9753 1120672.42 760923.9711 4309202.894 2765016.081 1299422.86 1381384.373 2831530.845 2501199.968 4836792.467 3294390.994 4734197.978 3467739.932 3980870.045 2817313.401 1092523.321 721081.1008 2205958.434 1710341.361 2940056.244 1992131.303 379170.7283 41785.65319 640604.8867 592812.4177 959989.0215 910748.8081 911515.5909 973344.251 13259.33376 13282.05519 14928.55329 31997.15772 Tyr-Phe 1735533.907 1690607.244 1752788.676 1408251.259 1666488.958 1221491.304 1491484.015 1310164.191 2301762.76 1855645.35 3930452.928 3733844.778 3440549.788 3132463.515 4720525.204 3567259.223 3292440.779 2866248.66 4039549.829 2873570.427 2331723.082 1717836.278 2282787.43 1740759.646 1688956.271 1341893.503 1055594.036 17691.61336 1731270.23 1527348.128 2161758.405 1870962.254 2010457.176 2136039.842 18255.64185 16269.66622 16379.9843 16924.82735 Mesalamine 2082824.444 2110746.665 996178.1288 772765.1369 2497398.968 1859322.031 1248905.452 1057690.522 1153270.293 885725.7931 1995411.962 1769125.388 3068813.303 2351509.035 1594198.94 1274305.285 3735527.802 2933222.188 2706302.329 2367335.643 1152009.098 799257.5475 2086710.175 1649705.9 3061828.827 2123563.57 2000247.762 109462.0875 1900065.868 1724402.945 4344989.932 4541429.225 4438707.89 4380260.649 20338.86832 16684.61486 15513.16159 15053.97528 Ser-Ser 1319213.225 1085675.733 1826397.932 1456730.308 895762.8713 668057.9799 1482354.733 1329436.533 2619611.447 2512125.979 1078326.676 977003.8164 1209825.136 931745.6727 1408372.274 1095252.15 1866725.594 1575670.398 2298859.768 1717569.59 4346252.759 3527622.594 1788085.583 1150575.747 1508142.66 1147519.818 1903704.272 63181.43429 1188754.298 1314368.827 33378.90174 29677.46094 28136.92273 33378.90174 28720.90906 23496.1017 22475.55339 20436.04787 MFCD01074888 1969025.057 1927131.196 1256680.903 1110752.019 1840539.143 1406342.573 1188940.501 1161539.576 3204849.308 2637798.849 1532680.224 1376029.689 4432920.615 3821835.839 4347455.738 3198384.149 4363345.107 3973258.974 3871249.414 3493293.028 1051655.523 811149.7805 1676514.194 1493217.802 3305927.987 2632906.424 1764733.692 38906.83496 1442195.21 1517755.635 1372985.979 1561069.987 1407079.831 1424957.03 20611.99034 17389.60416 16025.18604 14966.88849 Gly-Leu 3405890.546 3082298.838 3304241.054 2865643.378 2711514.757 2780198.326 2712311.945 2765426.533 3902208.482 3543946.519 1999210.507 1817881.929 2023535.331 2356756.157 2459877.217 1929593.828 2705265.729 2360476.362 2492195.153 2407205.645 4199850.175 3749092.923 3953431.2 3347295.683 3730726.73 3254031.186 2765911.809 292969.4974 2704373.012 2969705.324 575079.7513 603478.1704 558677.3229 590059.8323 17372.04283 25504.09116 16436.49851 13754.34837 Isoleucylasparagine 2334760.097 2194840.968 2388579.25 2273136.272 1969150.036 1611548.275 1783451.332 1695391.162 3211930.787 2550856.245 3864827.953 3567483.381 2846069.058 2539917.087 3835340.368 2918502.308 3417770.235 2824485.039 3358702.194 2535565.436 2917437.376 2269495.223 2978464.515 2359854.065 4174901.459 3063569.331 3162955.264 18150.40675 3330641.988 3295245.653 635690.5328 601565.0088 628611.4541 628712.3528 18514.4488 16676.08977 16833.48735 18624.47119 Propylparaben 164444.3577 166316.7055 125453.9035 70968.63282 91476.42896 75901.34133 187980.6197 74956.95097 103170.3972 65347.86876 599794.8287 526454.9506 312730.2696 325575.1493 155804.031 127149.6208 111602.2981 71152.07184 452526.116 374789.5233 841278.9622 651171.8568 1069213.879 699593.2642 3365932.784 2456655.338 3870583.697 212507.1388 4380167.031 4126504.341 3555688.935 3274575.672 3262872.686 3573107.344 47321.80667 73981.64588 64160.34243 95716.47373 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 2155537.975 2046305.673 1885401.772 1768807.105 2185242.167 1907107.48 4184656.625 3802318.293 2848387.903 2349315.175 1086807.307 964956.4795 1173066.967 1053995.461 1250476.617 921725.3489 1946772.383 1547523.087 1629591.49 1047174.749 1549813.184 1135920.065 1455460.961 1355144.597 1498836.887 1106502.919 2408049.492 71785.87913 1742686.405 1668269.476 825097.4939 795068.6702 822771.7967 816753.6439 13833.88079 11960.34004 12237.19735 12872.61383 N-(3-carboxypropanoyl)-N-hydroxyputrescine 2019732.529 1795605.101 2081477.282 1665028.839 1533573.051 1288585.704 1582623.509 1299702.401 2715654.903 2434028.001 2599070.785 2710549.901 2435422.557 2372226.693 2893089.943 2336734.97 2832519.03 2292546.229 2860819.102 2459589.812 4037858.868 3249092.174 2791129.554 2376379.662 2934031.543 2293410.418 1797291.368 202733.2666 2123207.932 2097394.301 640498.3191 630283.9218 628821.8483 641226.5056 23496.37005 19287.10079 17829.30098 17879.83585 met-ile 1321535.342 1066851.409 2248177.951 1218134.163 1168558.348 741629.4703 1358300.623 2013277.452 2065992.024 1313273.909 3016853.956 2758048.917 2421983.69 2131644.137 3976840.634 2433471.159 3252730.926 2529671.941 2648657.896 2502596.266 2370511.103 1672771.757 2003951.884 2615695.385 1894048.181 1477964.506 1664383.002 28235.99776 1601036.442 1608740.835 1021167.185 891228.1056 921782.9461 1020249.636 23956.7592 21892.76366 20945.80015 21768.05911 DL-Mevalonic acid 965592.7955 1053207.591 2174881.316 3431730.256 1227975.369 1386021.245 1539790.782 1528446.947 2113701.78 3057920.191 691800.201 680549.3874 819794.519 834925.4908 1230969.842 1740326.804 2856100.012 3715038.274 1055781.524 1627688.581 3149823.353 617238.8739 1525977.331 1592723.721 1528126.257 2313780.369 1595460.416 60130.69618 1449781.924 1139591.378 3048318.07 2522973.324 2994681.081 2908359.434 33051.06659 40810.11178 32315.04606 34956.66314 3-Fluorobenzaldehyde 1354340.15 1212422.721 3503444.073 2966515.378 1599669.905 1468485.901 2518141.426 2492354.44 114702.97 101551.8807 2774549.415 2400350.708 432773.0549 365037.3401 657752.3668 453555.2836 2209169.007 1596312.072 863991.2732 754722.2529 123113.0269 98621.43166 122687.8136 112124.5187 123909.0369 128159.4813 125056.4781 21726.68359 113745.2649 116470.9002 1146831.942 1023482.267 1111311.559 1120484.628 61156.06651 59508.92329 55273.19188 56329.79406 3748 2182087.141 1695117.794 1594754.259 1976536.342 1675996.959 1421425.665 1691991.149 1944209.789 2581790.895 2039331.861 1720281.22 1663019.457 1652582.309 1554260.284 1409933.065 1242012.224 1826972.012 1762628.675 1982544.328 1772891.262 1934557.991 2140328.455 3108435.886 1761655.182 1976121.054 1900129.231 311891.3552 50780.16344 2365563.561 2646038.127 3186923.241 2764555.961 2865624.304 3187676.677 1352087.041 1312816.998 1299368.001 1343663.3 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem Trifluoroacetic acid 13.64 113.99173 1.665 Taurine 27.69 125.01367 6.251 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123 hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 9.62 244.08812 1.849 Hexose 82.35 180.06291 5.338 Arachidonic acid 55 304.2405 1.42 YZXBAPSDXZZRGB-DOFZRALJSA-N 2742 392692 HMDB01043 C00219 444899 Pentadecanoic acid 14.29 242.22441 1.43 WQEPLUUGTLDZJY-UHFFFAOYSA-N 3102 13249 13849 4-Acetamidobenzoic acid 20 179.05754 2.936 QCXJEYYXVJIFCE-UHFFFAOYSA-N 1744 18177 19266 DL-Lactic Acid 62.5 90.03039 4.941 JVTAAEKCZFNVCJ-UHFFFAOYSA-N 2603 592 HMDB03328 C01432 612 5-Aminovaleric acid 12.5 117.07783 5.542 JJMDCOVWQOJGCB-UHFFFAOYSA-N 251 135 HMDB03355 C00431 138 Uracil 20 112.02617 1.912 ISAKRJDGNUQOIC-UHFFFAOYSA-N 2531 1141 HMDB00300 C00106 1174 erythrose 25 120.04112 5.79 D-PANTOTHENIC ACID 53.13 219.11046 5.142 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613 DL-Glutamic acid 53.33 147.05218 10.049 DL-ß-Leucine 60 131.09357 4.188 THREONIC ACID, L- 60 136.03615 6.678 Linoleic Acid 14.29 280.24044 1.439 L-Phenylalanine 28.57 165.07818 3.769 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140 DL-TYROSINE 28.57 181.07319 5.481 D-(-)-Erythrose 52.63 120.0411 5.34 4-Dodecylbenzenesulfonic acid 31.25 326.1918 1.357 KWXICGTUELOLSQ-UHFFFAOYSA-N 1484 8172 HMDB59915 8485 Oleic Acid 14.29 282.25619 1.432 D-(-)-Glutamine 64.86 146.06816 8.074 ZDXPYRJPNDTMRX-GSVOUGTGSA-N 393 128633 HMDB03423 C00819 145815 3-(METHYLNITROSAMINO)PROPIONITRILE 16.67 113.05779 2.654 Timonacic 14.29 133.01874 4.24 D-Xylonic acid 10 166.04733 1.278 L-(+)-Tartaric acid 66.67 150.01553 14.274 FEWJPZIEWOKRBE-JCYAYHJZSA-N 1245 392277 HMDB00956 444305 Uric acid 10 168.02767 5.636 LEHOTFFKMJEONL-UHFFFAOYSA-N 753 1142 HMDB00289 C00366 1175 1,5-anhydroglucitol 63.64 164.06818 3.362 MPCAJMNYNOGXPB-SLPGGIOYSA-N 176 190730 HMDB02712 C07326 64960 Guanosine 16.67 283.09195 3.717 NYHBQMYGNKIUIF-UUOKFMHZSA-N 1228 6544 HMDB00133 C00387 6802 L-(-)-methionine 28.57 149.0501 4.827 FFEARJCKVFRZRR-BYPYZUCNSA-N 1544 5907 HMDB00696 C00073 6137 Methylmalonic acid 25 118.02548 10.148 ZIYVHBGGAOATLY-UHFFFAOYSA-N 1339 473 HMDB00202 C02170 487 Dodecyl sulfate 33.33 266.15528 1.366 MOTZDAYCYVMXPC-UHFFFAOYSA-N 1348 8448 C08031 8778 Butabarbital 11.76 212.11577 1.416 ZRIHAIZYIMGOAB-UHFFFAOYSA-N 2962 2385 2479 Ethyl sulfate 22.22 125.9976 3.356 N-Methyl-<scp>D</scp>-aspartic acid 31.03 147.05218 9.505 HOKKHZGPKSLGJE-GSVOUGTGSA-N 521 4223 HMDB02393 C12269 22880 Pyruvic acid 16.67 88.01477 2.875 LCTONWCANYUPML-UHFFFAOYSA-N 1264 1031 HMDB00243 C00022 1060 Isophthalic acid 18.18 166.02579 4.773 QQVIHTHCMHWDBS-UHFFFAOYSA-N 3201 8182 8496 6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 18.18 240.08444 4.938 4-phenolsulfonic acid 45.45 173.99792 1.429 FEPBITJSIHRMRT-UHFFFAOYSA-N 550 4601 C12849 4765 L-(+)-Aspartic acid 55.56 133.03649 9.981 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960 1-Chlorobenzotriazole 10 153.00867 3.337 INOGLHRUEYDAHX-UHFFFAOYSA-N 3125 80093 88761 N-Sulfanyl-L-asparagine 11.11 164.02472 2.521 Indole-3-acetic acid 16.67 175.06595 2.402 SEOVTRFCIGRIMH-UHFFFAOYSA-N 445 780 HMDB00197 C00954 802 1762789 44.44 145.07297 3.783 DCICDMMXFIELDF-UHFFFAOYSA-N 1381 9030891 HMDB00730 10855600 DL-Tryptophan 35.56 204.08944 4.288 QIVBCDIJIAJPQS-UHFFFAOYSA-N 415 1116 C00806 1148 L-Iditol 71.43 182.07831 5.089 FBPFZTCFMRRESA-UNTFVMJOSA-N 2573 4573729 HMDB11632 C01507 5460044 1,5-Anhydro-D-fructose 23.08 162.05195 5.284 Monobutyl phthalate 41.18 222.08897 1.918 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575 AC-THR-OH 37.5 161.06794 5.078 N-Undecanoylglycine 13.79 243.18342 1.953 240I539PWQ 18.18 215.05554 9.364 Creatine 33.33 131.06842 7.383 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586 Acrylic acid 33.33 72.02026 5.34 NIXOWILDQLNWCW-UHFFFAOYSA-N 2696 6333 HMDB31647 C00511 6581 ISOXYL 10 211.13174 1.851 JLLJHQLUZAKJFH-UHFFFAOYSA-N 1643 38009 C18432 41648 Phenylacetylglycine 24 193.07332 2.803 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144 3-Hydroxyvaleric acid 38.46 118.06187 3.263 REKYPYSUBKSCAT-UHFFFAOYSA-N 203 96952 HMDB00531 107802 Mesaconic acid 17.74 130.02554 3.028 HNEGQIOMVPPMNR-NSCUHMNNSA-N 1535 10289044 HMDB00749 C01732 638129 Adenine 11.11 135.05363 2.219 GFFGJBXGBJISGV-UHFFFAOYSA-N 296 185 HMDB00034 C00147 190 Homoserine 57.14 119.05711 7.327 UKAUYVFTDYCKQA-UHFFFAOYSA-N 2604 758 779 4-Hydroxy-2-oxoheptanedioic acid 46.67 190.04712 4.653 Methyl bisulfate 20 111.98193 2.01 N-(2-Cyanoethyl)-L-glutamine 10.53 199.09706 4.104 3298883 44.44 209.06848 4.248 Palmitoleic acid 13.04 254.22463 1.447 SECPZKHBENQXJG-FPLPWBNLSA-N 1256 393216 HMDB03229 C08362 445638 D-Glucono-delta-lactone 28.57 178.04702 1.784 PHOQVHQSTUBQQK-SQOUGZDYSA-N 368 6760 HMDB00150 C00198 7027 Benzoic acid 50 122.03568 2.528 WPYMKLBDIGXBTP-UHFFFAOYSA-N 332 238 HMDB01870 C00180 243 Myristyl sulfate 22.22 294.18655 1.351 URLJMZWTXZTZRR-UHFFFAOYSA-N 3131 5058 HMDB14607 5248 stilben-4-ol 16.67 196.08809 2.031 Indoxyl sulfate 18.18 213.00918 1.771 BXFFHSIDQOFMLE-UHFFFAOYSA-N 1303 9840 HMDB00682 10258 L-(-)-Asparagine 55.88 132.05248 8.149 DCXYFEDJOCDNAF-REOHCLBHSA-N 326 231 HMDB00168 C00152 6267 Imidazolelactate 33.33 156.05262 4.229 Adrenic acid 62.5 332.27196 1.397 TWSWSIQAPQLDBP-DOFZRALJSA-N 6824 4593749 HMDB02226 C16527 5497181 Imidazolelactic acid 20 156.05262 4.159 JTYMXXCJQKGGFG-UHFFFAOYSA-N 443 404046 HMDB02320 459122 Nonanoic acid 100 158.12981 1.84 FBUKVWPVBMHYJY-UHFFFAOYSA-N 2893 7866 HMDB00847 C01601 8158 glycerol 1,2-cyclic phosphate 9.52 154.00221 5.946 Xylenesulfonate 27.27 186.03441 1.768 WYCOJIVDCGJKDB-UHFFFAOYSA-N 2848 14073 14756 Indole-2-carboxylic acid 25 161.05023 2.687 HCUARRIEZVDMPT-UHFFFAOYSA-N 1302 65731 HMDB02285 72899 4-Hydroxy-2-oxoglutaric acid 54.55 162.01596 2.988 Cholesterol sulfate 42.86 466.31147 1.301 Pregabalin 14.29 159.12515 5.981 AYXYPKUFHZROOJ-ZETCQYMHSA-N 2362 4589156 HMDB14375 5486971 Succinic acid 38.46 118.02545 2.415 KDYFGRWQOYBRFD-UHFFFAOYSA-N 1395 1078 HMDB00254 C00042 1110 HEPES 30 238.09858 7.241 N-Acetylalanine 47.5 131.05719 7.172 KTHDTJVBEPMMGL-VKHMYHEASA-N 1375 79449 HMDB00766 88064 N-acetyl-9-O-acetylneuraminic acid 29.17 351.11696 5.897 Ovothiol A 16.67 201.05523 3.797 DL-Lysine 12.5 146.1046 12.781 KDXKERNSBIXSRK-UHFFFAOYSA-N 482 843 C16440 866 (5R)-5-[(1R)-1,2-Dihydroxyethyl]-4-hydroxy-2-oxo-2,5-dihydro-3-furanyl hydrogen sulfate 10.53 255.98899 1.997 Guanidinoethyl Sulfonate 40 167.03566 5.883 JKLRIMRKZBSSED-UHFFFAOYSA-N 5878 61635 HMDB03584 C01959 68340 2,3,4,5-Tetrahydroxypentanal 55.56 150.05223 2.806 4,5-dioxovaleric acid 29.03 130.02557 4.314 Benserazide 10 257.10135 3.17 BNQDCRGUHNALGH-UHFFFAOYSA-N 3091 2237 2327 Levulinic acid 27.08 116.04621 3.611 JOOXCMJARBKPKM-UHFFFAOYSA-N 6566 11091 HMDB00720 11579 Capryloylglycine 20 201.13607 2.244 SAVLIIGUQOSOEP-UHFFFAOYSA-N 339 76040 HMDB00832 84290 6-Oxohexanoic acid 28.57 130.06194 1.958 3-Methylhistidine 40 169.08434 8.607 JDHILDINMRGULE-UHFFFAOYSA-N 213 491986 565965 4-(Hydroxymethyl)benzenesulfonic acid 30.77 188.01365 1.417 4-Hydroxy-L-threonine 28.57 135.05204 5.874 sulfoacetaldehyde 33.33 123.98197 2.48 his-asp 11.76 270.09534 4.53 N-Acetyldemethylphosphinothricin tripeptide 20 351.11692 6.078 ?-Linolenic Acid 18.18 278.22464 1.449 Aceturic acid 47.06 117.04146 5.881 OKJIRPAQVSHGFK-UHFFFAOYSA-N 1248 10507 HMDB00532 10972 Dihomo-?-Linolenic Acid 28.57 306.25617 1.415 Guanidineacetic acid 16.67 117.0527 7.617 BPMFZUMJYQTVII-UHFFFAOYSA-N 434 743 HMDB00128 C00581 763 Glycolic acid 33.33 76.01476 2.733 AEMRFAOFKBGASW-UHFFFAOYSA-N 2713 737 HMDB00115 C00160 757 Carbocysteine 10.81 179.02451 3.277 GBFLZEXEOZUWRN-UHFFFAOYSA-N 7555 1050 HMDB29415 1080 2-Hydroxy-4-oxopentanoic acid 56.52 132.0412 5.552 N-[(2S)-2-Hydroxypropanoyl]glycine 53.85 147.0522 6.205 2-Naphthalenesulfonic acid 22.22 208.01901 1.769 KVBGVZZKJNLNJU-UHFFFAOYSA-N 979 8113 C16202 8420 cis-5,8,11,14,17-Eicosapentaenoic acid 16.67 302.224 1.427 Methylsuccinic acid 45.45 132.04119 3.062 WXUAQHNMJWJLTG-UHFFFAOYSA-N 1337 9922 HMDB01844 10349 Sulfosalicylic Acid 21.28 217.98817 6.238 YCPXWRQRBFJBPZ-UHFFFAOYSA-N 265 7046 HMDB11725 7322 L-(-)-Threonine 30 119.0574 7.901 AYFVYJQAPQTCCC-GBXIJSLDSA-N 1826 6051 HMDB00167 C00188 6288 3D-3,5/4-trihydroxycyclohexane-1,2-dione 16.22 160.03632 2.206 O-propenoyl-D-carnitine 10 215.11542 4.258 6-Acetamido-2-oxohexanoic acid 10 187.08386 2.174 Sucrose 47.37 342.11648 7.239 CZMRCDWAGMRECN-UGDNZRGBSA-N 1469 5768 HMDB00258 C00089 5988 2-(Acetylamino)hexanoic acid 27.27 173.10447 2.914 JDMCEGLQFSOMQH-UHFFFAOYSA-N 3771 270648 306142 Glycerophosphoglycerol 22.22 246.05046 7.824 1872050 15.87 229.16749 2.098 a-Cyano-3-hydroxycinnamic acid 14.29 189.04195 2.624 10-oxocapric acid 45.45 186.12499 1.896 L-Homocysteic acid 45.45 183.01949 3.79 11(Z),14(Z)-Eicosadienoic acid 11.76 308.27184 1.421 XSXIVVZCUAHUJO-HZJYTTRNSA-N 6815 4944228 6439848 PHENYLBUTYRIC ACID 37.5 164.08291 2.171 OBKXEAXTFZPCHS-UHFFFAOYSA-N 3074 4611 HMDB00543 4775 Threonylleucine 43.75 232.14209 5.186 2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 36.36 162.08862 3.76 D-Xylulosonic acid 57.14 164.03123 4.393 Val-Leu 38.46 230.16302 3.76 DL-Arginine 22.86 174.11095 12.215 ODKSFYDXXFIFQN-UHFFFAOYSA-N 408 227 C02385 232 5-Hydantoinpropionic acid 27.27 172.04758 5.629 3-Thiomorpholinecarboxylic acid 20 147.03451 3.256 Pivagabine 21.43 187.12023 3.167 Leu-Leu 20 244.17863 2.854 balenine 50 240.1222 10.505 8-Hydroxyoctanoic acid 35.71 160.10907 1.971 Deoxycholic acid 30 392.29318 1.963 KXGVEGMKQFWNSR-LLQZFEROSA-N 388 193196 222528 pro-cys 25 218.07221 2.81 Succinic semialdehyde 30.77 102.03049 2.466 UIUJIQZEACWQSV-UHFFFAOYSA-N 1396 1080 HMDB01259 C00232 1112 thr-pro 21.43 216.1107 5.885 2-Hydroxyhippuric acid 38.46 195.05265 4.323 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253 4-ACETAMIDOBUTYRIC ACID 16.67 145.07295 4.034 UZTFMUBKZQVKLK-UHFFFAOYSA-N 222 17180 HMDB03681 C02946 18189 Valeric acid 50 102.06686 3.518 NQPDZGIKBAWPEJ-UHFFFAOYSA-N 2530 7701 HMDB00892 C00803 7991 ß-Muricholic acid 15 408.28792 2.686 Meso-erythritol 45.45 122.05708 3.108 UNXHWFMMPAWVPI-UHFFFAOYSA-N 1492 13835932 8998 1766058 28.57 145.07296 5.603 Ethanal tetramer 10 176.10401 2.437 2,2-Bis(hydroxymethyl)propionic acid 26.32 134.0568 4.47 PTBDIHRZYDMNKB-UHFFFAOYSA-N 3259 70865 78501 N-[(2S)-2-Hydroxypropanoyl]methionine 46.15 221.07194 4.351 Ala-Thr 57.14 190.0948 8.605 Ne-Acetyllysine 38.46 188.1155 9.171 DTERQYGMUDWYAZ-ZETCQYMHSA-N 501 83801 HMDB00206 C02727 92832 beta-D-Mannopyranose 48.65 180.06269 2.204 2-Methyl-4-oxopentanedioic acid 29.03 160.03632 2.393 Ethylmalonic acid 45.45 132.04119 4.413 UKFXDFUAPNAMPJ-UHFFFAOYSA-N 1188 11263 HMDB00622 11756 (2E)-3-[4-(Sulfooxy)phenyl]acrylic acid 11.76 244.00407 5.001 6-Hydroxycaproic acid 28.57 132.07764 2.433 IWHLYPDWHHPVAA-UHFFFAOYSA-N 1203 13835 HMDB12843 C06103 14490 Fumaric acid 11.11 116.00984 11.678 VZCYOOQTPOCHFL-OWOJBTEDSA-N 1274 10197150 HMDB00134 444972 Nicotinamide 14.29 122.04691 1.825 DFPAKSUCGFBDDF-UHFFFAOYSA-N 517 911 HMDB01406 C00153 936 4-Hydroxyindole 14.29 133.05513 2.367 NLMQHXUGJIAKTH-UHFFFAOYSA-N 236 67953 C02040 75421 Agrocybin 14.29 147.03105 1.448 MFCD00133175 15.38 268.24025 1.438 Thiourocanic acid 10 170.01421 6.665 NP-018661 36.36 160.10909 2.161 2-methoxyacetaminophen sulfate 18.75 261.03083 6.42 D-(+)-Arabitol 42.19 152.0673 3.965 HEBKCHPVOIAQTA-QWWZWVQMSA-N 1526 84971 HMDB00568 C01904 94154 phe-ile 47.06 278.16326 2.423 S-Methyl-L-Cysteine-S-oxide 10 151.02935 2.247 ZZLHPCSGGOGHFW-BUKSALPDSA-N 6237 158377 182092 pyroglutamine 11.11 128.05753 7.728 DL-a-Aminocaprylic acid 21.88 159.12501 2.86 3-Hydroxyheptanoic acid 28.57 146.09343 2.4 Hexitol 16.67 182.07835 3.1 3-Hydroxydecanoic acid 41.67 188.14063 2.043 FYSSBMZUBSBFJL-UHFFFAOYSA-N 200 24790 HMDB02203 26612 (5R,6R)-2,6-Dihydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 11.11 158.05702 4.146 7Z,10Z-Hexadecadienoic acid 21.05 252.20882 1.456 Ferulic acid 4-sulfate 50 274.01499 5.077 Ganciclovir 11.11 255.09553 7.898 16-Hydroxyhexadecanoic acid 50 272.23544 1.763 UGAGPNKCDRTDHP-UHFFFAOYSA-N 2551 10034 C18218 10466 Hydroxycaproic acid 70 132.07766 2.82 NYHNVHGFPZAZGA-UHFFFAOYSA-N 153 90191 HMDB01624 99824 Acetyl-L-methionine 40 191.06103 3.068 XUYPXLNMDZIRQH-LURJTMIESA-N 1377 395338 C02712 448580 lys-tyr 9.52 309.1692 2.374 4-(1-Methyl-2-pyrrolidinyl)-3-oxobutanoic acid 21.43 185.10451 2.881 NP-021797 33.33 214.15658 1.851 Salicylic acid 40 138.0307 1.827 YGSDEFSMJLZEOE-UHFFFAOYSA-N 643 331 HMDB01895 C00805 338 Oleic acid 14.29 282.2562 1.98 ZQPPMHVWECSIRJ-KTKRTIGZSA-N 10 393217 HMDB00207 C00712 965 Ala-Tyr 36.59 252.11099 4.511 3-Oxooctanoic acid 34.62 158.09323 2.393 Isovalerylglutamic acid 55.17 231.11045 2.466 2-Hydroxy-1,4-naphthoquinone 18.18 174.03099 1.948 CSFWPUWCSPOLJW-UHFFFAOYSA-N 1730 10430995 C10368 Vitamin C 17.65 176.03137 12.28 CIWBSHSKHKDKBQ-JLAZNSOCSA-N 325 10189562 HMDB00044 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde 13.1 229.05834 2.103 NS1800000 22.22 183.05254 1.852 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723 L-Carnosine 53.33 226.10639 10.791 4129939 25 165.04512 8.06 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 2246 139840 C02989 158980 4-Oxo-2-propylpentanoic acid 17.39 158.09341 1.779 his-gln 33.33 283.12702 5.166 Xanthosine 18.18 284.07575 5.54 UBORTCNDUKBEOP-UUOKFMHZSA-N 1429 58484 HMDB00299 C01762 64959 1726832 20 200.97612 6.411 NOKPBJYHPHHWAN-REOHCLBHSA-N 465 102939 HMDB00731 C05824 115015 Orotic acid 23.08 156.01613 3.069 PXQPEWDEAKTCGB-UHFFFAOYSA-N 532 942 HMDB00226 C00295 967 Adipic acid 50 146.05692 4.285 WNLRTRBMVRJNCN-UHFFFAOYSA-N 642 191 HMDB00448 C06104 196 3-methylthymine 16.67 140.05779 7.593 ß-D-Glucopyranuronic acid 83.33 194.04215 8.838 Dichloroacetic acid 15.79 127.9421 2.023 Ac-Ala-OH 46.15 131.05717 5.049 KTHDTJVBEPMMGL-VKHMYHEASA-N 1375 79449 HMDB00766 88064 3-Hydroxynonanoic acid 27.78 174.1248 1.974 3,4-Dimethylbenzoic acid 12.5 150.06719 2.064 OPVAJFQBSDUNQA-UHFFFAOYSA-N 2597 11576 HMDB02237 12073 D-Alanyl-D-alanine 22.22 160.08393 8.651 DEFJQIDDEAULHB-QWWZWVQMSA-N 375 4573916 HMDB03459 C00993 5460362 Dyphylline 12.5 254.10029 4.848 KSCFJBIXMNOVSH-UHFFFAOYSA-N 1752 3070 C07819 3182 2-Quinolinecarboxylic acid 11.11 173.04695 1.787 LOAUVZALPPNFOQ-UHFFFAOYSA-N 1390 6857 HMDB00842 C06325 7124 3-Isopropenylpentanedioic acid 24.14 172.07275 4.26 9(Z),11(E)-Conjugated linoleic acid 25 280.24043 2.003 JBYXPOFIGCOSSB-GOJKSUSPSA-N 6905 4444245 HMDB03797 C04056 5280644 MFCD00025555 28.57 202.13127 6.019 tranexamic acid 11.11 157.10938 1.993 3-Methylcrotonylglycine 27.27 157.07303 3.152 PFWQSHXPNKRLIV-UHFFFAOYSA-N 210 148224 HMDB00459 169485 Tauropine 33.33 197.03521 3.066 Glycine 25 75.03089 5.87 DHMQDGOQFOQNFH-UHFFFAOYSA-N 2524 730 HMDB00123 C00037 750 Valylvaline 41.86 216.14705 4.367 N-(2-Amino-3-methylpentanoyl)glutamine 61.11 259.15338 6.589 Aceglutamide 52 188.07912 6.716 KSMRODHGGIIXDV-YFKPBYRVSA-N 496 158492 182230 8-Hydroxyalanylclavam 17.14 216.07412 4.277 2-Aminoadipic acid 43.75 161.06796 4.341 OYIFNHCXNCRBQI-UHFFFAOYSA-N 320 456 HMDB00510 469 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 18.52 268.16766 1.912 N^5^-formyl-N^5^-hydroxy-L-ornithine 12.5 176.07898 9.363 Acetylarginine 40 216.12195 8.497 SNEIUMQYRCDYCH-UHFFFAOYSA-N 4035 92866 102807 N-Nonanoylglycine 15.38 215.15179 2.362 CAPSO 40 237.10339 1.86 INEWUCPYEUEQTN-UHFFFAOYSA-N 2628 2015277 2733480 Deferiprone 16.67 139.0624 3.036 6-Deoxy-D-arabino-hexos-2-ulose 55.56 162.05195 11.219 4-styrenesulfonic acid 11.11 184.01869 1.362 2347 16.67 142.09844 1.857 (±)11(12)-EET 21.43 320.23525 1.572 4-Oxoproline 50 129.04155 8.073 HFXAFXVXPMUQCQ-UHFFFAOYSA-N 1268 366185 C01877 413589 (E)-Aconitic Acid 20 174.01569 2.766 GTZCVFVGUGFEME-HNQUOIGGSA-N 350 392201 HMDB00958 C02341 444212 Glycyl-L-leucine 44.44 188.11548 5.992 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843 Aminohippuric acid 30.77 194.06867 3.235 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148 4-Chlorophenol 14.29 128.00185 1.388 WXNZTHHGJRFXKQ-UHFFFAOYSA-N 3048 13875219 4684 N-Acetylnorvaline 40 159.0887 5 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106 5-Hydroxyvalproic acid 45.16 160.10909 2.39 N-acetyl-LL-2,6-diaminopimelic acid 61.11 232.10575 6.774 NP-002089 14.29 250.15728 1.359 ser-pro 11.76 202.09491 5.788 Azelaic acid 44.44 188.10422 8.068 BDJRBEYXGGNYIS-UHFFFAOYSA-N 331 2179 HMDB00784 C08261 2266 N1-Acetyl-5-methoxykynuramine 10 236.11597 3.751 11-Aminoundecanoic acid 14.29 201.1724 3.521 .alpha.-Aminoadipic acid 71.43 161.06794 10.658 OYIFNHCXNCRBQI-UHFFFAOYSA-N 320 456 HMDB00510 469 9-Oxononanoic acid 58.33 172.10922 2.387 2360791 36.36 187.12031 2.208 3,3-Dimethylglutaric acid 25 160.07266 4.203 DUHQIGLHYXLKAE-UHFFFAOYSA-N 184 19739 HMDB02441 20984 1-Methyl-3,6-(1H,2H)-pyridazinedione 18.18 126.04191 1.809 UAECOHJYXUJDOF-UHFFFAOYSA-N 2558 85864 95157 Guanine 17.39 151.04849 2.981 UYTPUPDQBNUYGX-UHFFFAOYSA-N 436 744 HMDB00132 C00242 764 N-methyl-2-oxoglutaramic acid 23.53 159.05229 2.484 Isobutyric acid 22.22 88.05116 4.409 KQNPFQTWMSNSAP-UHFFFAOYSA-N 2753 6341 HMDB01873 C02632 6590 N-(Phenylacetyl)aspartic acid 17.65 251.07941 2.41 Otonecine 16.67 185.10448 2.502 L-gamma-Glutamyl-L-leucine 27.27 260.13739 5.583 3183 10 124.06254 4.241 Taurochenodeoxycholic Acid (sodium salt) 22.22 499.29759 1.983 N-Formylaspartate 27.27 161.03171 3.757 dacisteine 9.68 205.04053 4.292 N-Ethylglycine 33.33 103.06211 10.046 YPIGGYHFMKJNKV-UHFFFAOYSA-N 1789 280126 HMDB41945 C11735 316542 Glutaric acid 50 132.04123 11.119 JFCQEDHGNNZCLN-UHFFFAOYSA-N 1231 723 HMDB00661 C00489 743 acetyltaurine 33.33 167.02414 7.808 (2S,4S)-4-Amino-2-hydroxy-2-methylpentanedioic acid 47.37 177.06303 5.548 CYS-ASP 15 236.04645 4.322 N-Acetylornithine 41.67 174.09972 7.728 JRLGPAXAGHMNOL-UHFFFAOYSA-N 513 883 907 N-Acetyl-beta-alanyl-D-histidine 44.44 268.11739 7.772 N-Tridecanoylglycine 27.27 271.21488 1.848 Val-Met 53.33 248.11938 4.22 Hexadecanedioic acid 23.08 286.21444 2.427 QQHJDPROMQRDLA-UHFFFAOYSA-N 2712 10027 HMDB00672 C19615 10459 Urocanic acid 33.33 138.0419 6.797 LOIYMIARKYCTBW-OWOJBTEDSA-N 770 643824 HMDB00301 C00785 736715 Valylglutamine 21.43 245.13751 8.078 13,14-Dihydro-15-keto Prostaglandin J2 25 316.20424 2.039 . 9.52 228.20859 2.086 IPCSVZSSVZVIGE-UHFFFAOYSA-N 9949 960 985 MFCD00041500 10 278.15197 1.975 DJDSLBVSSOQSLW-UHFFFAOYSA-N 2914 19208 C03343 20393 P-Gal 35.29 256.09505 2.225 Zalcitabine 10 211.09534 6.7 WREGKURFCTUGRC-POYBYMJQSA-N 1942 22498 HMDB15078 C07207 24066 lys-leu 23.53 259.18982 9.47 10-oxo-8-decenoic acid 26.32 184.1093 2.248 2-amino-3-oxoadipic acid 30 175.04732 3.742 1-deoxy-D-altro-heptulose 7-phosphate 57.14 274.04576 9.277 N-[(3E)-3-Heptenoyl]glycine 42.86 185.10455 5.217 (5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 22.22 262.09557 4.243 val-phe 46.15 264.14762 2.897 (2,4-Dihydroxyphenyl)(oxo)acetic acid 17.65 182.02078 5.848 Dodecanedioic acid 27.27 230.15172 4.049 TVIDDXQYHWJXFK-UHFFFAOYSA-N 1182 12213 HMDB00623 C02678 12736 Cytosine 16.67 111.04188 3.528 OPTASPLRGRRNAP-UHFFFAOYSA-N 365 577 HMDB00630 C00380 597 1780537 36 216.13594 5.338 N-Acetyl-L-glutamic acid 73.33 189.06317 10.758 RFMMMVDNIPUKGG-YFKPBYRVSA-N 1832 64077 C00624 70914 afegostat 14.29 147.0885 5.145 Gln-Gln 11.11 274.12761 2.034 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate 33.33 264.03043 2.086 WUFPNASKMLJSND-UHFFFAOYSA-N 1686 4039 HMDB00559 4183 1-guanidino-1-deoxy-scyllo-inositol 9.52 221.10064 4.847 Tyr-Phe 56.67 328.14257 2.759 Mesalamine 12.5 153.0417 2.823 KBOPZPXVLCULAV-UHFFFAOYSA-N 1199 3933 HMDB14389 4075 Ser-Ser 60 192.07399 9.1 MFCD01074888 27.27 132.00485 2.549 Gly-Leu 20 188.11546 7.295 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843 Isoleucylasparagine 57.14 245.13758 6.703 Propylparaben 17.65 180.07795 2.147 QELSKZZBTMNZEB-UHFFFAOYSA-N 2880 6907 HMDB32574 7175 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 50 191.07876 4.75 N-(3-carboxypropanoyl)-N-hydroxyputrescine 25 204.11052 7.218 met-ile 26.67 262.13548 2.966 DL-Mevalonic acid 46.67 148.07263 4.246 KJTLQQUUPVSXIM-UHFFFAOYSA-N 1338 436 HMDB00227 449 3-Fluorobenzaldehyde 16.67 124.03338 2.231 3748 12.9 228.17197 1.86 METABOLITES_END #END