#METABOLOMICS WORKBENCH bhoffmann18_20230626_900002 DATATRACK_ID:4117 STUDY_ID:ST002759 ANALYSIS_ID:AN004480 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 C18 negative polarity runs in
CH:CHROMATOGRAPHY_SUMMARY this study.
CH:CHROMATOGRAPHY_TYPE Reversed phase
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Agilent InfinityLab Poroshell 120 HILIC-Z (2.1 x 50 mm; 2.7 micron; #689775-924)
CH:SOLVENT_A 100% water, 0.2% acetic acid
CH:SOLVENT_B 100% acetonitrile, 0.2% acetic acid
CH:FLOW_GRADIENT 0-1 minutes at 2% A/98% B, 1-11 minutes from 2% A/98% B to 30% A/70% B, 11-12
CH:FLOW_GRADIENT minutes from 30% A/70% B to 40% A/60% B, 12-16 minutes from 40% A/60% B to 95%
CH:FLOW_GRADIENT A/5% B, was held at 95% A/5% B from 16-18 minutes, 18-20 minutes from 95% A/5% B
CH:FLOW_GRADIENT to 2% A/98% B, and was re-equilibrated from 20-25 minutes at 2% A/98% B
CH:FLOW_RATE 0.1 mL/minute
CH:COLUMN_TEMPERATURE 25C
CH:INTERNAL_STANDARD Caffeine, 1-napthylamine, and 9-anthracene carboxylic acid were all added at 0.5
CH:INTERNAL_STANDARD ng/ µL in the extraction buffer as internal standards
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME The Jackson Laboratory Mass Spectrometry and Protein Chemistry Lab
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS C18 negative kidney 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 20220107_Cowley3_Cortex_1_23-402_C18neg 20220107_Cowley3_Cortex_1_23-402_C18neg_rep 20220107_Cowley3_Cortex_3_25-405_C18neg 20220107_Cowley3_Cortex_3_25-405_C18neg_rep 20220107_Cowley3_Cortex_5_21-391_C18neg 20220107_Cowley3_Cortex_5_21-391_C18neg_rep 20220107_Cowley3_Cortex_10_29-413_C18neg 20220107_Cowley3_Cortex_10_29-413_C18neg_rep 20220107_Cowley3_Cortex_14_27-406_C18neg 20220107_Cowley3_Cortex_14_27-406_C18neg_rep 20220107_Cowley3_Cortex_1_17-434_C18neg 20220107_Cowley3_Cortex_1_17-434_C18neg_rep 20220107_Cowley3_Cortex_4_19-463_C18neg 20220107_Cowley3_Cortex_4_19-463_C18neg_rep 20220107_Cowley3_Cortex_7_13-421_C18neg 20220107_Cowley3_Cortex_7_13-421_C18neg_rep 20220107_Cowley3_Cortex_13_15-429_C18neg 20220107_Cowley3_Cortex_13_15-429_C18neg_rep 20220107_Cowley3_Cortex_15_11-417_C18neg 20220107_Cowley3_Cortex_15_11-417_C18neg_rep 20220107_Cowley3_Cortex_6_1-466_C18neg 20220107_Cowley3_Cortex_6_1-466_C18neg_rep 20220107_Cowley3_Cortex_8_9-470_C18neg 20220107_Cowley3_Cortex_8_9-470_C18neg_rep 20220107_Cowley3_Cortex_9_5-468_C18neg 20220107_Cowley3_Cortex_9_5-468_C18neg_rep 20220107_Cowley3_Cortex_11_7-469_C18neg 20220107_Cowley3_Cortex_11_7-469_C18neg_rep 20220107_Cowley3_Cortex_12_3-467_C18neg 20220107_Cowley3_Cortex_12_3-467_C18neg_rep 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_1 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_2 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3 20220107_Cowley3_Cortex_QC-Pool_C18neg_10uL_3_20220110001401 20220107_Cowley3_Blank_C18neg_1 20220107_Cowley3_Blank_C18neg_2 20220107_Cowley3_Blank_C18neg_3 20220107_Cowley3_Blank_C18neg_3_20220109231151
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
Phenindione 7309553355 7550797606 7286676051 7538059125 7589736812 7285029809 7003367813 7078557946 7013134813 6113344170 7793685708 7783099036 8399251375 7598901956 7855648373 7753045721 8020876511 6651136186 7682807458 6711550729 5894047920 5903865653 7102894353 7080590249 7063309147 5825851230 7088834377 6911251547 7404668098 6482343822 8236452653 8560035891 8854609318 8138999647 1574398.479 2999066.746 3603226.576 3862120.009
Methylmalonic acid 4404502287 4442221362 3369065371 3267710220 4842515882 4423746459 4226514692 4033323917 3661926875 3566382125 3533603317 3474511458 3196506875 4652034725 4411930065 4335195345 3772277380 3080467381 4264349799 3784864670 3394761670 3390433985 3699073709 3523195522 3689450158 3130111406 4434501821 4085867561 3689631761 3282407768 4657228334 4907562754 4719479505 4711881898 21090591.76 17586015.97 20029877.98 137966574.2
DL-Lactic Acid 3616105371 3698566698 2632966579 3756706103 2885982307 2908491894 3038632459 2988081775 3003887434 3469470750 1891019001 2240065991 2665368884 2241111100 2600500905 2798588846 2860735846 2795803227 3671967194 3756916802 1901720113 1479989966 4047562628 3815680736 2681346154 2179378932 1994425843 1966044626 2207095592 2474440032 3355366891 3159472555 3818408295 3145954348 11350926.61 15018838.75 15258276.6 14508936.36
Terephthalic acid 108401535.9 112822580.6 2056797472 2166928591 87979922.57 88002973.35 131654153.8 126316503.6 366262174.4 330987720.6 100995945.4 106380888 174079664.3 149758635.1 2989586132 2824548233 1742575788 1302271771 3703256422 3150963451 174487029.6 174476649.5 109385846 104941736.9 100047790.9 74241234.9 69828552.61 67118000.77 84759857.63 72206479.7 718124167.8 712333863.8 693294083.9 725121453 8613544.454 9421206.864 10990130.32 8995422.848
L-Glutathione oxidized 2723743280 3151265610 1528926420 1583153422 1904506499 2049658342 1947368800 1884867670 1518061662 1677938511 269512540.2 334149932.8 437941580.7 2101617.183 27989812.29 296901891.9 719402138.1 914214111.6 1056493605 1193008565 1451946432 1367480592 2737547256 2791100350 2121374823 1822305369 2161589674 2316287120 2310660919 1891133478 2034946197 1844002651 1859021762 2027053660 128425.7529 138486.5432 188553.0616 170658.3142
DL-ß-Leucine 2005427840 2241998465 1048655121 1023927343 2373512666 1975397029 2692276879 3017230681 1693245949 1856256856 2310627543 2586412528 1508000846 1383692336 2625818101 2438335898 1165953492 1094040070 1324456979 779589141.7 2039942385 2119636576 1648457340 1229114894 1569370857 1698075175 1342263526 986902979.8 1096640284 1708593051 1836415457 1421305977 2147927258 1591991809 2575526.273 334740.9338 455912.0407 397803.3686
Hexose 2032278576 1692046268 1616775291 1590955551 2783210577 2171713778 1727124950 1738204270 2287358378 1789022940 2014279560 2056148749 1606235072 1912172840 1549837602 1876500387 1438438980 1773366496 1989953190 2304124704 2383375767 1915403643 1632848327 2316244868 1895218047 1609784470 2000661778 2019197189 2622493906 1893844241 2402117229 1171125254 2439174709 1993147442 7554320.387 11829169.5 18183224.62 19562050.28
Dodecyl sulfate 340000986 294070402.7 852636513.8 762227446.3 427606738.1 351394875 1894088108 1765262522 20142351.32 21238725.13 997729969.1 981349019.1 1346372429 1002945108 1317183093 1309417475 1956516481 1564062865 83482602.8 67277360.19 1215678884 1279838258 2586191832 2183449119 899835048.2 666562033.6 2750308639 2501333270 1278969999 1102892092 1688597435 1572735883 1688156173 1650260821 32401202.5 24240081.73 25435009.43 24871144.62
alpha-Ketoglutaric acid 791157340.8 1119217190 2083945483 483886084.8 1073640230 664066333.8 1424405371 752073542.5 1271975609 422164604.4 382748451.3 344305047.4 256459949.5 215830259.3 729108008.1 619441236 683172914.1 551026610.7 794019136 704164849.3 1317619317 1319864175 320698644 835133222.5 185578625.9 577563358.4 357792049.3 902577789.7 685267604.8 973846195 846073282.4 802668345.4 798858159.8 857170234.8 292203.9081 422593.6188 1356959.006 809580.4261
Citric acid 643636304.5 1119771727 2115586890 1413031705 1097832575 617321895.2 1430662682 849572852.2 1155989089 955687390.8 381679839.6 393663356.3 231109365.6 211376984.4 797807502.2 631683257.5 532411238.5 551142092.3 782996790.8 683603299.2 1336438026 1328140033 440231308.8 652538519.9 510429888.6 571158267.7 639432984.8 919078631.2 685769142.6 856138895.1 861206411.4 905497245.6 851189681.7 877872629.4 540482.3854 835075.8146 872217.2395 319692.54
D-(-)-Erythrose 1491351202 1719007057 1893647011 1500779331 1651924555 1607208337 1198443284 1563779029 1677010288 1664746198 1490124290 1137983756 1580650245 1855120093 1406084155 1480982812 1671400424 1819361003 1703125457 1799831392 1052748761 1070555050 1277978435 1208104694 1214915362 1918998708 1515604449 1667846000 1094819913 1189682979 1696040524 1780170789 1877693313 1650075038 194748332 144627342.2 112807629 107205731.8
L-Phenylalanine 1677057663 1530034270 1457807071 1432663118 1790626200 1797989422 1501987891 1502887039 1707297233 1662114495 1670652484 1851929211 1377779823 1254664264 1562295643 1615445274 1578785171 1325089048 1507794782 1604133152 1459833410 1329715247 1561982771 1558399292 1775722808 1613110179 1594844762 1795866706 1527803461 1454312436 1929753974 1853528865 1968182556 1891545495 601695.8254 651247.6589 909839.8652 983877.1667
D-PANTOTHENIC ACID 1748615964 1725888752 878361821.5 885179203.9 1455560172 1479857974 1173468049 1196280198 1393660648 1138941123 970567361 1006007948 954491957 834823381.8 1299131777 1260760194 1628874855 1184873480 1358589296 1297287123 1068738737 1104456684 1342920725 1425483905 1505951301 1164165251 1602448828 1487198070 1489408902 1281838084 1581551577 1534658567 1625730769 1550085511 159308.3929 235210.6388 378065.2286 422244.9568
Butabarbital 836112566.9 823469447.5 881276600.1 895636673.2 41527735.39 26060055.1 1269658998 1268147051 694880370.2 625968820.9 1138161169 1189872924 1935143930 1803355907 963467506.3 970097030.1 1252449691 1098583076 832471548.6 733592832.2 1146175568 1117052427 1714999618 1681830659 1423512119 1186553037 1599319004 1550973299 1289386203 1188876557 1352801190 1530441919 1462918533 1381976942 7437839.58 9388680.639 13038921.19 14450091.18
L-Glutamic acid 1408152939 149701582.9 73279067.96 85110274.26 841166910 922201311.6 114199909.6 98581469.3 1101081860 74478831.88 955755963.5 1119314207 1270306254 1464830378 1178665715 1311161032 110791129.7 80414121.37 1028217744 1017237771 1380617452 1172066044 69410334.61 52291975.4 1168984025 88535114.27 1239935783 139298421.7 202276703.2 95787258.61 123001030.9 1164966779 1164966779 82286257.96 3548091.136 5636604.971 10456912.77 11645462.9
DL-Malic acid 1242906851 1101929247 930657482.4 853450096.2 1145801912 1115036308 805950573.1 978831635.7 822545235.8 1185214189 692261102.8 678727226.5 469622088.1 609697327 715685998.9 710827307.9 759800683.3 832692651.9 1005289462 947792842.4 1336418740 1229078453 1213306105 1183475933 1369449065 1213392870 1214167346 1129884837 973760009.7 1006549899 1071538777 937042008.6 935072972.3 1085930102 56072219.93 13645504.98 6643661.386 9937754.336
L-(+)-Aspartic acid 826218262.1 868346342.1 1076116853 1065057943 1205154429 1097188252 846124879.9 909898672.5 1153978783 1029541948 671003470.8 732461960.1 482303807.7 430706270.2 612751949.3 451095088.5 733753453.7 1018895674 792785451.1 792831967.7 652817301.5 483362882.1 755375539.4 719424087.3 831405780 693822356.6 553408247 500492423 817650813.7 680947682 917996520.3 866143087.4 893142477.2 909997601 16612903.35 16437990.71 2207053.803 16423297.73
Glycerol 3-phosphate 1012987202 1035536028 1238490505 1150947123 1058728241 1056370915 987978096.2 971251763.2 1001251786 874724863.1 626214682.7 622148247.4 505224324 465947522.2 809132948.1 754947980.1 929596164.9 743679503.6 1125494564 966262806.5 864426008.4 824823140.7 1010147170 858773267.8 927669144.8 640903991.7 962795041 874069045.1 959898158.5 906708353.6 945234495.8 913906295.1 954287499.4 931523596.6 183726.1204 322223.7876 273948.6179 440476.676
D-(+)-Tryptophan 864344019.2 881593743.7 915493793.3 922061044.3 1168635480 1065715030 932706280.3 911922289.2 1007278800 933551098.3 963186847.2 987949000.2 927777976.4 836148940.3 860514770.5 832307089.7 856802709.2 719900622.2 938409880.2 867808382.3 717764726.2 710446257.2 943465700.3 903503385 909478229.8 753633422.1 860362267.1 794333828.9 844596930.2 759755514.6 992521029.3 984211255.3 1014550009 982445892.2 418758.7829 741760.5469 702904.4305 705603.3681
N-Undecanoylglycine 380944800 377944585.9 1122160029 1130793374 352463782.1 332638056.4 464576930.2 470239299.2 516908264.5 491226815.9 66464417.88 67217795.03 83903675.87 74729151.58 163757373.6 160151875.7 128763892.3 109734250.6 244907716.4 224332637.9 844163067.6 864176262.9 397739709.1 375027658 485513940.8 382856194.3 574150737.9 564557057.8 674597283.1 601223480.2 461997360 480218175.6 474138903.4 463900801.6 8248667.221 9514423.692 9689667.618 9772477.769
THREONIC ACID, L- 472031238.4 399612531.6 395464082.5 385902136.7 295804839.6 299880111.3 379620290.8 378559004.9 268040637.1 292721208.7 340652953.3 348158767.8 453880436.6 454622146.2 387988924.9 355647531.9 309041437.5 353969936.7 623972478.9 616558791.1 503662334.7 498657831.6 447586188.9 445751529.6 1114538576 617968088.7 474695856.7 474867070.6 499786390.1 484355675.6 375537861.7 364419239.8 346213638 380996178.9 1957860.626 2352230.799 2615802.901 889850.1122
Adenosine 757078516.5 767800860.3 662262322.5 674881722 681400088.7 654743426.5 677112343.7 684849634.7 713934799.8 673563966.9 936295950.1 936270080.3 801240171.4 742305371.9 907828766.1 854241778.7 851337418.7 571871443.3 676141070 622511401 721593930.2 710585044.3 641536274.4 631670726.2 967786928.5 855001610.8 984045536.5 1012042613 807786063.5 740144217.6 881351585.6 877758992.9 820707028.9 902745625.2 358657.8475 375346.8342 341022.3629 376795.7072
DL-Glutamic acid 453395514.2 775638164 592166269.7 470910430.2 504179957.9 391112106.2 657945898.4 592359248.1 601450124 619084899.1 479524804 770022956.9 139491779.4 48879379.63 500469272.7 657756689.5 671356594.8 516718794.8 481595225.5 549746135 549821353 494294341.4 389349139.5 402968925.4 486209799.1 46899425.69 667411804.7 646477951.1 679768127.8 601776743.7 554070785.7 513523234 485085997.9 566855776.3 7073534.158 260664.5245 2800485.09 8147290.411
Xylenesulfonate 129300444.3 124717906.4 163042654.8 158696845.8 607488643.6 566015249.6 45556155.61 42510147.03 21832003.83 20238305.83 21964155.85 22643419.95 40706688.62 36074466.36 101941150.4 97374809.84 50765347.71 43190075.66 35047441.53 32041068.75 46547032.31 46897969.21 731438720.8 703963301.1 40086762.02 29635574.21 54788670.89 51922461.42 117435962 102518685.9 226944317.9 226582859.3 234410193.8 224200518.5 167933.3334 210754.5012 172215.2459 184166.4775
L-Tyrosine 448307208.4 438885396.7 446502019.9 384826860.4 449551203 449723582.9 281592473.6 371960388.6 238807318.8 461641130.1 398166355.8 379418807.7 266804912.6 249496257 315768586.7 323648973.7 401597087.7 145042102.7 183206700 306254311.2 344013858.4 351828570.8 579548714 674430760.9 705968771.1 482571136.9 279570549.5 308349147.9 303406071.4 184176264.7 425543984.1 310306034.1 243557930.1 383435953.1 817777.7096 509243.1749 588886.4576 458514.6686
Phenylacetylglycine 546520875.8 549669375.7 680569474.2 694302964 246546388.5 232144420.7 351303618.7 361765899.7 122656382.6 112505916.6 278013841.2 276968708.6 292646396.2 262225427.5 467594579.9 449649045.8 142026580.8 123946342 119551364.4 111806539.8 243665832.5 248038486.6 574459597.1 575448266.8 504529944.5 414129001.8 257366043.1 241360427.6 671915510.3 623547266.9 434579858.8 417785192.7 417339227.4 435021267.1 127923.1042 153613.1407 281885.4401 303127.5844
Arachidonic acid 562804397.4 448735831.7 633466504.3 567438016.2 585247046.3 564987345.2 582040135.7 446660377.4 633589349.8 553390013.1 418274485.3 477393387.3 424312894.8 384209513.4 477491197.3 488743756.3 556545314.3 564352737.9 685898531.8 486561073.1 413361577.6 342852843.2 505537410 505357130.7 467065850.5 135197366.4 549175849 492974697.9 565368971.8 479527400.9 557404975.4 569438760.1 590223192.7 547682716.1 3425180.689 20624947.85 32455114.17 27242160.28
Taurine 297273251.7 288585398.1 756279316.7 368361086.1 212272902.1 285453551.6 200241003.2 245106296.6 244343110.3 213547804.4 170295761.4 239907540 31452443.99 101452626.5 318366412.7 300579819.1 365740778.3 393871096 123997659.8 145565493.3 76956253.13 183920072.7 166497976.5 164811775.6 201947073.1 207973163.9 94762830.33 255627443.2 140382647.2 426299139 238625405.9 343811826.4 126133896.9 305726287.1 212634.1562 239225.9203 249598.1045 344431.9979
L-(+)-Tartaric acid 36233171.6 37773770.62 490628810.7 466163078.1 539868932 543656853.3 126443911.8 129195888.9 395366606.8 375019656.3 68865573.37 73931411.33 49107741.62 44462790.95 76436194.78 74733749.29 30135646.81 25130212.19 22014592.56 20642503.37 64887763.06 65151526.5 518658278.3 464563930.6 385562429.8 294924985 154493670 157901494.3 143323574.2 133209270.2 201205772.3 235880500.3 227419246.7 203699390.9 2648126.268 2535186.391 2797757.296 58058.42036
D-a-Hydroxyglutaric acid 345685593.3 386364766.1 195036272 191445481.9 185574112.8 177532370.1 262976615.4 257934127.7 171139922.2 198245737.6 214111297.4 193685272.9 254249171.6 199589160.5 285750098 295306549.8 232860666.8 263349243.9 245441628.9 265302459.5 297612494.5 282915799.7 512906964.4 337095248.7 536878065.2 364668292.8 398910603.6 392199977.2 282931690 294867754.2 307638268.6 374405764.9 356993361.6 316129632.2 3125457.088 2646734.904 2668080.584 1633456.331
Sulfuric acid 166012274.4 332675453 166678435.9 174542853.5 335270496.4 304551045.4 126693096.8 180767623 243872624.5 389832113.8 101816028.1 101560184.5 197750698.4 203353254.6 206634382.3 225498138.6 191805608.1 221009348.7 197117336.8 452326690 81320288.12 224905900.3 384035864 444352197.3 464434444.3 541844550.9 147622338.4 557984221.9 201353823.3 186517940.4 267401186.2 196188615.1 203383743.5 293434856.9 2507010.579 7499207.674 11804168.52 18491954.71
Adenylsuccinic acid 371617980 366373387.1 145004700.7 148603495.1 484849231.3 459115602.8 370670911.2 354962364.7 1859438.628 191809757 8916002.437 3239211.426 286995.5659 243000.6805 204408184.8 196984816.9 927028.7598 370382.0162 2263530.795 179082671.3 283644675.4 279188998.9 276048.4268 286842.3962 272938.0936 290228.0456 340944093.9 385666079.6 8763632.919 290012768.2 345935669.5 363888150.9 345985734.2 3355437.271 163915.2834 148035.4681 145848.3944 143786.1749
Spaglumic acid 284769313.3 290703675.2 331243779.7 291058839.3 307309070.4 276233960.4 286011809.6 259943834.8 324505672.2 289341110.1 326552160.5 316801303.1 123663431.4 124110802.1 93179717.68 291782112 450709307.3 344740484.3 316567354.4 284829280.6 272149335 271207862 211187869.9 194466733.7 231788083.6 158854067.9 364192136.7 348032121.6 348643445.7 265776746 338775980.9 336836852.3 324628056.9 343128789.7 171894.589 245030.5405 159285.5913 160428.5097
3-Hydroxybutyric acid 101095964.1 92713947.5 80852224.84 98698100.68 128243761.3 159388933.9 115354088.6 136155343.2 94719492.44 171216947.5 45201198.03 38873573.49 198042311.7 247512514 72840465.78 55611465.43 134194764.9 181546146.8 200571896.2 313641969.2 15232859.5 149843444.8 223800345.4 241091007 231850156.2 171576217.8 9205728.609 14373383.4 9724702.949 147855696.2 4643982.365 55858202.66 84348609.38 47739244.93 93569.62783 350757.0505 4398692.028 6680849.992
Pyruvic acid 223367795.8 252255760.6 206127132.2 269862146.3 290353684.6 287379401.5 287473085.4 293655895 207238664.4 191997294.3 130590824.6 121628349.4 161305352.2 170844237 184836879.3 180084018.7 220021869.7 200194609.5 139786140.5 149784617.8 203316427.8 189967041.9 161212019.3 156453896.1 216342969 247240218.5 246011359.9 226942065.7 236454808.8 242181736.5 141138762.6 130554714.7 149092249.8 134583417.4 6629339.965 9347082.781 9803853.14 294790.9852
monomethyl phosphate 237450039.2 264017469.7 234513836.2 238447015.1 240770508.6 235119422.8 278510003.7 298297255.2 228475623.1 237014915.2 261493560.6 216069493.8 217546929.7 222711741.9 253617907.2 265221774.5 338615801 285559916.3 265010793.3 266545446.4 249980626.9 259307648.6 270478994 250097539.6 282069518.3 248009797.8 254559870 285574587.5 239337867.9 280393244.8 279991638.6 291289254.8 301718046.3 274444303.4 5179101.537 5587509.191 6610970.797 7046638.221
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 199498812.9 201652502.7 293382207.2 242313958.5 259768128.3 203735441.5 202038148.9 210340969.2 217580329.4 148933177.9 305017242 230570776.9 212267256.1 213813276.2 299046164.9 237804752.5 210435051.7 187158700 233386639.1 178241673.7 189953408.7 156591132 257824710.7 225358318 212456151.5 171653222 141609258.4 128927805.3 196486416.1 173769751.8 217667367.5 300093345 252868451.3 233440355.5 7943632.331 12722081.96 18723393.03 19612995.56
Capryloylglycine 11658064.75 11649191.24 247583365.5 252126893.1 11705297.57 10070468.81 6062789.949 6012253.7 298639977.2 269140738.7 3705678.209 3646349.281 3092468.554 2307440.496 5574294.897 5476515.783 5271799.479 4168713.682 8037744.761 6929603.358 3364765.275 2932869.863 3773153.474 3526813.187 4969044.034 3459783.278 5482888.841 5332343.661 3975027.772 3728247.391 33227089.7 34072753.28 33440863.59 33430003.77 72100.2226 55324.246 67145.64664 69615.67212
Suberic acid 159107962.9 162693488.7 19583514.95 18493107.01 39277684.71 38583293.35 113611662.1 113161169.2 50446801.73 46814029.05 30468151.8 35217973.38 71738126.05 64436487.05 105680623.9 102941660.7 23136046.71 2719222.148 129335839.8 116953346.1 278603574.8 282078058.9 248196718.8 239580904.2 187154336 146856038.4 240900051.5 231672656.5 93592538.66 77014179.27 139570805.4 135025946.3 138368697.8 138507091.5 249687.515 804492.1351 589299.9125 1120291.781
6-Deoxy-D-arabino-hexos-2-ulose 279857010.1 273497710.7 71634266.87 71285001.08 78762908.72 72553748.61 83540064.52 111250579 67954881.22 81026638.66 3156261.575 2986486.929 110028585.6 2470294.309 3583112.024 115154158.4 115384108.6 101747576.9 140729389.2 173299524.3 178522217.4 170182019.9 201922399.9 190310819.6 225658880.6 172081387.7 237461112.4 279448341.1 205078290 188737443 199405778.8 202284180.8 195858201.4 201562758.7 1140248.769 641303.4931 1232077.393 1317795.874
Methylsuccinic acid 187850892.7 182830370.1 115284372.3 116519960.9 83269235.79 79509321.73 153449203.5 144553629.3 114537012.3 94867004.23 110825069.6 114614578.1 4779716.836 2913869.996 143477300.4 148952018.2 107484392.6 6906779.113 86742115.79 75261111.92 5500672.331 7845706.403 5719471.346 13531189.79 7574177.794 18655805.82 282589871.5 238117826 174082993.2 3600408.959 232717381.5 250865278 240750559.1 236008759.3 4502638.613 70414.6761 93361.41367 5008550.293
3-Oxooctanoic acid 36247010.57 22887307.49 179689667.2 175238316.5 15605474.67 15120722.41 26358554.6 31958150.47 266887994.9 228028892.6 4757104.878 4721843.949 9073759.412 10097101.53 15684468.48 16412484.91 5570402.987 6056244.213 9422606.061 9243875.375 27426213.2 30328882.81 34595203.07 28633594.92 26131853.28 41217462.49 41472488.36 42735147.85 12053552.75 9393769.584 35428524.12 52305331.24 39391751.99 38919963.57 8058091.553 9106283.113 10155303.24 11465811.32
6-Oxohexanoic acid 68997791.4 71746867.03 75954318.99 78056002.61 84081663.17 82524940.88 107568778 154237409.3 105816755.6 91047281.84 95545415.53 99663850.81 131299002.8 124101710.1 103254586.5 98056612.36 120639379 103398341.3 76436716.5 74051194.9 109130507.8 111805375 217400121.5 194169581.6 132535607.7 121181970.3 227824868 172912078.9 126828185.5 110239694.1 161082789 165907646.4 192091196.2 148777109 11353103.68 14713709.92 16808636.36 20242640.07
Creatine 33683273.23 31384617.31 34434320.37 34427433.53 41637160.31 31013667.19 42863957.8 51270837.67 54681833.19 38768694.5 159093306.6 198360973.2 186033671.8 194097603 46409287.55 38313457.17 44337278.54 51391099.46 83010269.89 90226746.77 37270242.12 56512546.18 33749471.41 33504587.98 37347834.5 38828092.28 33710772.91 33878428.8 55883222.5 49766768.59 63481640.84 66238894.83 67626327.13 62683092.04 227195.2431 226803.2841 215395.2459 268719.0816
5-Aminovaleric acid 125948134.3 135814719.2 182069257.6 110808079.5 205015743.3 164498567.9 146174088.5 146184407.9 130409058.6 90622592.31 118632054.6 158057411.1 54906323.87 49395141.91 160344147 163398233.6 82789316.32 156797798 96604655.02 71384759.14 79913185.58 81795001.57 162053558.1 116787045.1 135480534.2 200565508.7 111840554.1 151830063.6 125093724.5 75803705.49 151647334.7 166152966.2 151758622 156662637.3 70979.42557 902629.5865 912203.1315 794833.684
3-Methylglutaric acid 111551773.8 154428413.4 68296893.79 67881445.89 71954822.86 67558450.48 133045550.6 119284120.9 49301381.07 52608022.79 85408364.68 73263585.31 91960573.87 87988920.12 117012823 92979132.03 88656407.42 80109423.7 102466562.2 107553015.5 140494101.1 142404457.4 179308286.5 171350855.2 148650093.8 147664135.8 166621219.9 198844516.4 164895998.6 143270624.8 90366082.34 86629899.95 88896997.61 89620161.08 1378456.55 1898726.628 1994187.534 1737531.49
2-methylcitric acid 112281830.7 103623657.5 82758272.55 87559832.17 102822062 96429608.22 100871733.4 100318863 62111024.52 71945961.67 45922183.02 47973194.18 48798142.49 55437927.92 51588597.84 53407715.8 36666453.35 52355385.69 75407648.34 85267451.35 96132280.84 92202062.53 108031711.7 112099227.5 187535840.2 149746024.8 90465298.3 84054344.6 118589720.7 144926115.1 76395161.24 87688701.49 80330032.41 78187938.34 194665.8312 269583.331 411841.8458 169259.1233
8-Hydroxyoctanoic acid 6477560.41 6581921.599 134533239.5 129939793.1 7391434.771 7082606.987 6250074.681 6514403.697 171739644.1 153289053.9 4486625.327 5231154.976 5287593.635 4754604.7 4759464.346 5027565.791 4399628.774 4205173.532 5427839.939 5188352.14 5230894.435 5478665.696 4179720.882 4411910.819 4853219.761 3826801.672 4349247.084 4611418.182 4939369.658 4464046.933 21617460.19 21626612.29 21530763.08 21649584.12 1100489.239 1270695.46 1506852.537 1497625.408
10-oxocapric acid 88357629.67 91708415.44 10481422.76 11060784.3 33219438.69 34627295.85 54672312.02 62777462.35 66109026.17 59486071.28 10088010.91 11222617.34 33100604.87 26462206.05 48548430.21 50555091.1 9571906.295 8690673.946 50971272.61 58412059.13 130608530.9 128881852.3 89489532.18 83108080.51 80271207.88 62957883.01 176512682.9 171307136.2 46117897.86 43986906.99 67284130.64 59354324.68 56227804.79 69374314.39 2463370.068 113295.7944 127887.0997 3580205.959
4-(Hydroxymethyl)benzenesulfonic acid 17254523.18 16617191.74 68084320.94 68527624.09 158703458.4 147948821.4 24525656.42 24185713.52 23998794.87 22309736.62 42859717.67 43069918.16 18066394.2 15179476.98 121612866.8 114157089.4 9725699.359 7873385.096 7771829.483 6920732.504 18757196.16 18252515.63 15855337.84 15609022.36 21198306.2 17263360.49 14693252.78 13512481.92 13124236.97 11551791.78 46111849.05 46954145.9 46763378.26 46132783.44 40421.48835 35621.32458 36237.74737 38968.45132
Glucose 1-phosphate 117520981 119383514.1 106697251.9 110034824.4 135002634.6 125454225.1 112480416.5 111399592.1 117833670 112509485 118113894 116147215.3 113439987.1 110314094.5 85365527.32 89824104.63 113444233.5 108954634.6 142153184.7 142676143.7 96931230.58 94367835.82 106026182.2 104264369.4 109720137.4 95123918.75 113078377.6 108576174.2 105809965.3 100284910.6 118773785.8 108966711.7 106676785.8 117973258.1 129068.9269 126269.0933 89495.5942 78137.50041
2-Naphthalenesulfonic acid 888804.9821 77947917.57 278731.5299 65374727.28 70798340.18 68332814.99 17332699.66 18798720.28 58594159.43 52762502.27 32752195.01 32619791.67 694097.993 135104.3359 50145349.71 48148170.05 83751419.76 69499628.67 162236908.3 148576485.8 31152999.43 30805082.11 54909047.7 54264475.12 67442385.95 56267579.09 21776155.57 21093875.09 27867799.56 25096887.3 76906970.55 75783549.79 75411908.44 77071511.68 189771.1703 350316.9617 1511685.159 1370555.897
Succinyladenosine 103652611.1 109869388 71373368.96 71137318.06 149093738.4 145351141.6 111619100.9 112309791 102653427.3 93073075.45 81394800.77 79424018.91 88000178.59 75340229.19 98265414.97 96127511.43 116257863 93340560.73 155704111.4 142632511.2 99799170.54 94092951.5 137409636.6 131872799.5 141139209.3 112003036.4 158905383 151981394.2 90998215.63 81327490.35 143447484.2 142439902.3 138233257.4 145007533.5 37714.51306 37072.82745 34168.76509 35205.32048
1-deoxy-D-altro-heptulose 7-phosphate 57100402.26 60021680.51 48184603.04 50843038.48 50018223.42 47638109.15 49572868.94 49422604.7 49063662.28 47037492.88 95230588.05 91638268.47 114987459.1 106959128 68740294.63 114780033.4 142815392.4 87451510.36 89721862.77 80342728.61 41335346.24 34566406.65 39115623.66 33601798.81 45755846.89 39908220.56 46343786.11 43661951.74 45569875.63 40042436.4 63404995.63 56451876.36 58406121.29 62050516.49 122089.2881 113609.3906 122111.7246 188799.9174
Monobutyl phthalate 14323513.51 14377881.09 15910814.81 16095747.32 14115749.6 13873749.11 7117931.055 6366040.174 7712357.836 6365996.578 7931976.38 6838507.894 8814760.632 8084649.783 11118116.54 10562049.93 12479566.84 10387963.27 17369139.05 15164646.37 12590408.84 13030654.21 151703902.8 147565526 15084768.25 11953715.5 154640980.3 148097051.1 11324896.41 10204211.69 40728260.22 42935320.6 42798751.87 40744429.31 892713.0994 1495146.099 1328457.162 2861649.351
Adipic acid 108441097 150017955.6 4615142.875 4526566.393 6595361.629 5446819.469 103423439.7 106248897.5 46502177.93 4586376.807 50980087.33 51514137.19 5290564.365 4983904.978 67179000.9 66754492.98 51006265.94 77352597.69 99038563.97 6799485.016 7169016.355 8094153.344 8267342.753 7624751.005 8254236.343 6488968.699 112448091.2 21295390.71 8973351.033 7910354.359 87430803.31 83726573.59 86033733.13 86668349.8 119775.9899 2325215.317 2623289.197 480701.6764
4-Hydroxy-2-oxoheptanedioic acid 84806574.5 88750044.13 103020537.9 105387262.6 109591188.5 102487924.6 102897469 107109019.3 77253600.14 72423759.52 106476954 101215569.5 115852425.5 273230.1579 102492640 102065537.8 116681942.7 109325524.9 103970196 99395371.43 87908514.02 94011225.76 127091428.9 132124757.4 117956971 102663385.5 121273285.8 117401189.1 107100902.1 97954090.11 122883337.9 127512681.3 124231386.7 123937086.1 149464.2764 161471.453 40262.37568 182228.3222
Cholic acid 2265549.142 1753559.277 1301030.689 394259.9392 1811054.766 1561937.269 4121500.444 4385701.197 805321.5217 371131.6949 63928729.99 64756393.95 7036031.563 6419147.944 49361113.95 48957611.69 1396475.957 1214098.305 3660042.815 3129085.662 65705915.8 66036080.97 63190416.75 59356417 38790103.35 31633461.05 63280690.07 56832005.22 135901630.6 114570452.8 37124857.15 44858618.24 43982353.95 36917911.62 166107.3482 181038.1617 228484.5334 189239.9796
2-Hydroxy-2-(2-oxopropyl)succinic acid 84806574.5 88750044.13 103020537.9 105387262.6 109591188.5 102487924.6 102897469 107109019.3 77253600.14 72423759.52 106476954 101215569.5 692807.091 658342.8559 102492640 102065537.8 116681942.7 841551.8852 103970196 99395371.43 87908514.02 94011225.76 1217282.645 1055833.56 612212.6496 795518.4018 121273285.8 117401189.1 107100902.1 567923.3369 122883337.9 127512681.3 124231386.7 123937086.1 225942.1691 233839.8967 37983.44159 186447.044
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid 4725924.116 4863190.335 7930440.854 8916447.215 11574830.16 9913201.857 1768235.33 1810580.622 10341499.14 9581026.613 8370583.179 8062835.067 1749227.185 1534530.619 5771373.873 5734873.392 5267030.936 4177196.625 291136.0573 174878.5733 10166997.3 9891852.25 117949768.8 124188340 9249821.289 6669652.277 108572174.4 106869939 8301915.329 7530709.677 28580577.09 29759082.16 29516093.3 28615776.96 35717.83715 34345.88953 35871.31054 36569.21225
D-Ribulose 5-phosphate 93645500.65 95718427.47 82303603.88 73080873.37 122687578.7 103051169 78390797.07 86918622.13 94436002.98 92725353.06 57495463.55 67818564.58 52932403.61 56262736.74 65374892.11 61374478.53 70098621.41 72193182.55 111938440.8 80591334.26 66559099.23 75902423.06 77964376.01 73044847.05 75435553.38 61151486.54 80733402.4 93455277.06 94052695.3 62612304 68596571.4 63942807.29 62468220.92 68986094.11 89726.62969 93132.84725 78175.72482 74413.13687
Flavin mononucleotide (FMN) 62810083.09 64661130.8 75413907.92 74998892.25 67984388.86 62223009.07 61300166.3 60474054.74 73232599.52 63514530.94 26568524.23 25909594.68 29073240.61 26690577.91 38840330.63 35865155.94 22646063.8 18662565.94 19934426.99 18682835.4 58776420.16 56889121.01 108844892.3 108516529 70367377.66 56674543.56 64036626.05 58571920.79 75727014.51 68643634.72 46422242.94 47369139.02 46491519.35 46705237.85 54732.23029 82096.5333 142995.0227 43871.9019
1,5-Anhydro-D-erythro-hexo-2,3-diulose 110471047.8 111524538.2 56617904.74 55716950.77 44679706.64 31751484.59 29678010.63 31261287.33 44907271.72 58234719.19 40127625.76 31151051.76 3576948.705 4754663.133 5112237.032 2168330.214 349996.682 2987358.852 1818586.612 3089960.012 17707696.82 18329906.38 3842893.262 3662817.028 3192843.948 2396837.329 21124132.27 22990499.93 21959712.95 23158975.82 34993811.36 39330089.38 35102794.02 2863356.546 1070448.758 110550.1497 1122501.137 1157744.46
alpha-ketoadipic acid 108967141.5 110020092 4726902.627 4633289.625 43490668.8 31166421.48 30350261.1 32013184.48 46856565.06 60842093.82 39718352.08 30878669.01 59791032.78 55846868.8 62912216.23 51025737.9 26968985.68 28331385.23 13656082.72 14066318.28 1270761.673 20005854.18 41394162.68 48935083.36 32738190.57 48755176.75 21574249.88 23830530.8 22792334.66 24116681.49 32438482.14 39364638.42 36191067.35 33585569.36 952527.1895 106359.9776 97205.20564 93937.97675
(2E,4E)-2,4-Heptadien-1-ol 100637703.7 61162950.03 2792969.99 2963973.264 9943804.888 8968469.862 58850318.57 55644476.24 9290792.519 8286517.07 2597981.604 3161950.639 5065787.727 4453958.443 11202505.36 33745665.11 3444935.287 2709264.594 29344621.25 28081364.72 61096120.62 65899216.04 102994635.8 65329161.74 70977126.98 62838882.76 86620380.97 85074009.17 43168531.93 37471597.62 63612821.87 65946664.36 61666785.4 65075730.4 8369928.832 6166493.019 7022637.726 182534.2852
FAD 6574850.597 5192682.487 4684280.654 8243882.655 124992728.2 117042494.2 84090103.34 88620789.16 63912845.99 52860249.81 4013689.692 2975010.348 9517525.448 16025900.42 5964951.508 63321350.15 58972123.67 39171763.54 52559986.97 49416102.24 2941916.639 24106156.62 106799650.8 103636574.7 114748943.1 89770613.02 83949875.59 66318508.91 77775242.58 71157931.27 5642693.808 74119692.51 88228377.79 75379920.9 244942.0928 178362.1288 151303.454 134348.2055
his-asp 24947351.32 36484863.11 17751076.91 20302515.01 31969245.21 21290032 31225231.85 31610517.83 26820056.18 13681785.66 46088857.92 30315028.14 104070172.4 80752594.38 42439703.56 37300443.76 78892741.08 33141203.3 50633486.53 17006231.83 20920988.56 730025.3367 89878851.01 77427118.01 51254063.01 31936728.91 43363731.85 35883762.48 36159357.73 21708887.69 82911432.64 84164311.26 92058724.38 81770048.17 192572.1982 55580.05421 76546.0358 60795.73138
2-Deoxyhexopyranose 60613726.46 66636681.21 52689887.62 54699055.62 71322720.52 73268248.34 71771594.9 69782729.49 44694134.51 47110028.42 85730761.82 85155271.27 97087521.53 98031781.79 74263298.47 84279926.54 70105350.08 73596172.16 62615974.72 71333697.55 70895301.9 69291740.4 66082015.44 70353128.41 72874621.34 72114957.35 88839377.44 94505448.1 69417364.83 68605591.7 78150934.42 80416733.9 76659590.36 79416506.58 1076823.76 942269.6041 893933.3006 1172782.722
Vitamin C 41134307.3 39089825.11 32418852.05 32538700.01 7874059.098 8345813.396 10862575.69 10335775.32 10918632.82 11974228.32 26157355.25 29319007.83 1317767.864 1495027.469 15059844.83 14911442.92 4761747.86 5877848.416 28969454.68 35323719.42 35639030.58 34939850.88 56788605.21 61487736.79 100155266.3 97194268.76 43089495.63 51891539.22 51343107.73 51893884.64 33469194.94 29928996.2 29815626.75 33737730.38 1193428.724 1357776.655 1293866.32 1385257.219
4-Methylene-2-oxoglutarate 74112321.96 83282897.87 63912381.31 62287506.71 83541460.06 54293938.34 54556615.43 73158341.84 45610015.03 44332010.32 15561091.37 17937878.29 28771792.8 29818741.53 31459253.79 36268703.05 48964786.41 49379164.94 25739269.28 23039634.31 44935820.33 45421607.65 52449101.83 59530965.19 99853711.16 70111497.81 63276533.58 65948955.54 59542856.23 58406354.96 72745043.74 66871863.32 50449166.54 79716760.68 115570.9347 114965.3286 122093.3699 124246.7471
4-Hydroxyprolyltyrosine 43039661.42 43052998.29 31463186.24 31097176.94 57516358.27 53314507.23 41919967.52 42502805.35 43491009.15 38786933.34 60748875.12 57283732.72 40365238.79 33509259.55 56260983.52 52892830.1 100335061.1 78672400.12 50513622.08 44840998.44 52580924.89 52330186.03 72225415.72 68895526.63 87174868.99 69500392.93 76759499.4 74913082.74 65780395.58 57923272.29 59800246.44 61620338.5 59170123.72 60614920.76 35412.27172 34817.72505 101478.4871 36692.71414
QV1MVO1R 22356675.43 20204933.59 83175323.27 100146676.7 11129085.2 8194662.763 46493112.28 42318005.77 14023534.74 10962500.05 39036781.07 39502892.17 22212647.57 18754433.69 18990883.48 19337762.17 8738478.081 7557331.046 14937593.87 12440327.76 20788196.95 25117946.29 53038406.75 53930222.77 45214729.85 37700779.27 19595356.26 18775308.65 29314190.19 28217717.69 33398141.89 30012100.16 34197953.64 31991690.23 96650.66991 91484.92221 62893.16634 57898.04603
Nonanoic acid 55469182.24 66235391.18 86586276.92 90905676.73 59340493.29 53655688.15 60718338.01 69404256.98 61974140.79 61828532.85 35553102.02 40594473.91 46187283.6 48170202.31 45407212.75 49994247.91 42599805.75 45362816.07 43184001.09 45778842.64 95330162.57 18341537.66 53872259.1 59719109.86 55590020.12 47829065.88 73344679.71 65638886.16 66708004.05 61004678.71 65511632.89 78515224.75 65801789.33 69632316.43 12843228.46 14424471.54 23528685.73 23625261.66
Glu-Glu 11962397.36 10551232.27 13413224.91 16716154.59 10583591.4 13688862.2 25616784.17 23899222.2 17225994.66 19415664.6 11719938.64 19017015.77 25679337.14 17814248.64 14546507.45 12074858.56 23100038.99 106056948.2 30265813.48 27052198.02 60759691.12 41386034.82 11189040.2 61850139.2 74455790.77 55005952.63 35132766.03 15936225.45 25552554.83 15317630.14 20780521.85 20112111.46 15249109.22 23009972.6 105686.9835 151903.1905 95970.24788 116495.0807
Salicylic acid 9107352.051 9066823.461 21955026.9 22016729.67 16584028.04 15128024.39 17971838.52 17412670.16 17142912.41 15504031.71 8822564.277 9903492.235 11255277.58 10398064.43 11076156.2 11720613.59 7036309.204 5594654.977 7170720.827 6727075.359 45844609.03 46949219.29 85508794.02 85151986.19 69515967.61 54613928.03 95112469.49 92577789.98 50504566.91 45086977.09 39514690.62 39998627.49 40560414.17 39302729.61 545846.789 572760.084 592127.2162 663039.2133
1-O-Phosphonopentitol 62203239.8 60044168.68 73171447.26 69996226.07 72284790.04 63643552.07 58958725.59 58085196.43 73131233.35 52064297.64 40350672.26 39332867.78 27690523.67 26955166.48 48311802.18 43339396.18 70707029.31 53714571.5 82289051.88 73883527.11 47510092.75 49983444.03 51831754.66 49989186.66 55831933.46 41557518.39 46762924.37 45559943.58 52487584.64 39583845.99 53606325.16 46899123.37 46182864.98 53166667.63 73184.9592 61780.38853 115851.8599 187795.6098
val-glu 42357030.47 49283218.01 37030173.51 66236775.6 25525290.25 15323125.84 78170154.24 29269726.65 76778410.46 65797422.77 56549595.8 80128115.05 22728736.72 36759113.05 62301830.93 55310767.42 74369986.18 77692501.58 79894937.36 41705159.97 12619971.95 15764199.86 36366015.86 56029284.97 49891897.15 38352513.99 66286614.7 26327586.83 50109137.32 59702002.55 91304657.01 35987666.07 75157779.68 77610269.89 520678.522 298447.6044 158900.3578 149037.4214
D-Gluconic acid 96708286.8 96663808.53 65016540.72 49029580.79 65117632.93 78695544.62 66544592.18 78223440.13 69509398.37 67192962.33 60777515.72 42609988.42 35567071.65 69601433.56 61444110.25 45396628.28 68055322.53 69353850.84 47602369.86 69914206.73 27790723.33 59843306.29 72393831.7 70871732.51 54451300.29 67828032.87 62010352.45 63219620.97 77302626.39 69164832.82 71897371.56 35555400.33 72512118.91 57576157.37 645132.605 460633.2312 1043761.77 406577.9063
N-Isovalerylglycine 81802154.22 78076237.88 16425244.81 16192116.98 20271492.3 17960736.78 40047879.35 36881772.1 28379620.93 24064749.62 21491875.17 22077887.32 17033584.07 14521419.26 38772225.44 47814745.85 37419487.74 23887696.8 77740889.27 66190117.9 27079514.12 26176939.66 27154919.03 22063644.62 27386082.13 22027038.71 29628492.83 35831993.26 32833184.39 26566769.08 44569059.06 39801896.72 43695050.79 43362555.53 62590.90213 712377.1878 803168.264 64404.6468
Pyrophosphoric Acid 63154651.25 60696956.31 60600935.3 59753735.79 80174731.34 81094252.21 70839986.5 66003860.1 60568244.64 56961455.2 46975319.16 45935951.67 44352442.07 41653753.46 49863185.25 52315940.08 79698389.14 71609713 68023741.39 63204626.51 45062277.87 43685548.99 47577194.26 46352999.34 64506730.44 53980831.23 54087438.3 48202338.86 52655072.34 45975540.5 57168684.43 62381297.49 62331918.49 57523747.87 117810.5513 69279.45538 56219.91502 55725.7498
DL-Alanine 34001200 33603258.87 31891999.91 32518513.9 41116732.5 39329955.48 36043135.21 37976641.16 37822998.43 34014861.95 62377802.4 81590528.65 69368586.17 70032207.34 29594046.72 34316291.85 34396940.24 30844597.67 46385742.29 36413232.5 34749159.33 29333865.9 35234853.14 35783582.35 33454233.75 30883936.81 30200746.9 29926174.8 37204468.46 35690280.1 43783241.33 43897733.81 43301747.58 43978920.05 129539.6888 1294163.081 165978.0605 127953.0707
D-Sedoheptulose 7-phosphate 51581633.49 52300576.69 49092599.92 48270506.37 50467685.88 44865491.02 49288095.75 48519495.73 54660473.3 47915305.82 39118070.98 38271677.46 31623780.28 29528247.48 32763517.31 32976649.11 46524213.5 40996255.18 74416702.5 65674990.67 41715819.75 41107463.17 49487498.46 45467365.54 50936679.4 38300679.91 51339290.39 42292624.72 51524318.59 42400380.12 48068676.61 43420859.24 43844043.61 47547577.89 101452.9886 86519.75265 78674.92238 85959.63469
N-(Carboxycarbonyl)-L-homoserine 40949530.64 42441035.6 36435976.83 37870709.53 40787576.75 46337779.28 28364910.83 28412751.15 26464011.42 24201844.91 20111119.18 20817335.08 24169613.14 21216382.08 20055730.56 21950527.69 19982691.95 17426994.07 27536609.95 23898565.52 31091222.11 32419294.05 35779937.36 35528505.84 80069854.45 40835018.54 55113251.88 38146995.13 66596854.89 35606758.32 33214680.26 31934848.83 32239408.9 33169183.88 88947.86591 1165109.624 1217976.602 1294701.394
3-tert-Butyladipic acid 50574735.89 53019461.57 45478393.18 45180818.45 44452818.11 42710619.41 39015787.76 42222563.55 50056831.83 46709683.23 31160128.09 32488607.74 33923045.77 26228129.32 30394959.6 30176675.3 32417340.51 29070855.81 44997963.03 42032846.66 59524529.33 61277201.9 76792990.96 71794880.8 65790585.96 52849829.45 62939900.08 59874358.67 58918955.86 53936051.45 57589964.78 60823754.97 55564682.18 59356061.81 1858837.577 2267631.545 2378289.394 2782201.39
Hexitol 36930219.78 32468157.51 31123219.74 31360282.38 62133283.38 65661187.27 30818385.46 29765187.82 61696501.11 60438871.92 17630465.05 18011321.32 12104181.2 11830551.3 27320237.04 27284695.97 24741777.6 26539760.33 26678822.75 31814415.35 31327535.53 27598206.05 74437258.14 73556338.99 35435866.69 27903916.71 25084182.72 27017752.56 30040337.61 28572385.42 41448033.47 45134581.39 43585634.01 41986004.94 1580970.257 856183.3218 1695987.126 1753953.647
Caprylic acid 58042145.88 56302122.05 51225077.72 40774601.03 46191935.54 44116563.73 66174270.49 57210276.6 55061516.33 60795799.67 49433834.04 58119686.35 64637003.33 52253348.17 55122630.75 56494946.35 62556142.69 43984349.14 61733581.66 66590963.28 66316007.99 68971690.64 62678272.93 53522936.29 59166818.13 42124232.26 66560633.48 61647522.93 54752565.14 45537537.72 27287089.42 30575885.7 31418495.57 26845462.99 4476243.108 5557291.451 8743675.868 8739943.756
4-(hydroxymethyl)benzoic acid 20403477.81 19455791.08 66571322.44 67076525.19 22446880.47 22177871.46 29319612.88 28111571.48 12470614.49 11935018.9 31216172.88 31836367.93 20166839.8 18366028.35 19195529.91 18597764.24 10519558.84 8280451.61 11497147.55 10902475.11 20700763.52 19492677.19 45104453.96 43862077.01 42985337.5 34377887.77 24781935.06 24301571.9 32297725.81 30312641.99 29467788.33 28381903.65 29764751.21 29013668.88 277666.8455 30220.5565 309752.8336 302245.0296
3-Methyladipic acid 42064648.91 41838695.8 28849349.6 27492397.16 43126471.31 42723136.58 33075078.38 41845514.31 26794278.04 26318268.77 22842530.86 15412117.58 19490764.68 18662763.11 23435607.09 20628656.49 20561620.66 18422049.78 24429576.27 29319451.43 58889411.7 58538006.99 68478451.83 64941113.37 50250170.45 36633244.29 49695526.24 60733885.67 63525387.66 55715998.66 48245489.37 46377103.35 45746164.97 48608836.06 503019.9353 581455.7783 681923.1102 1148301.84
2-Ethylhexyl sulfate 254509.3906 287943.8343 670336.8425 680668.764 79069.39087 230528.0669 562582.8295 669067.1918 699996.0819 555029.338 169158.3343 204737.1376 341559.6758 287044.8405 501103.9881 692514.5197 323426.2857 226776.5178 679016.1013 583824.4998 79934.02542 1426078.47 2864487.12 2572382.817 1115412.798 744080.1666 10616453.77 9949968.878 69243130.5 62243264.29 80297.42414 7450136.78 7426965.676 7450764.587 235752.9808 42840.55827 81620.01688 55119.9545
Ferulic acid 4-sulfate 683882.1829 831468.0183 4309991.746 4443760.19 15165341.28 14362828.26 4799057.96 4778561.762 6368340.96 5484995.703 7299301.41 6830428.229 2581447.793 2124544.786 4442601.718 4410972.849 3814611.587 3085131.754 642399.436 506905.6548 8974523.335 9097175.093 68414370.63 64733856.92 8818643.574 6916169.572 53922872.25 51303105.98 10556469.21 9320814.924 17708436.05 18006390.91 17444145.58 17895418.96 34611.09484 33822.82313 32809.12573 32193.0108
Hydroxy acrylic acid 53922666.27 34213153.67 21553945.78 29688547.2 55836130.48 58194242.11 37588372.3 31848619.63 29868104.88 27751069.4 23454175.15 16809213.66 35234377.34 31252756.23 35925376.89 26001668.08 22508385.16 18639896.35 18541437.28 26802171.06 68401991.46 55458464.3 39140763.79 34294821.85 41206884.59 41936721.11 39153417.27 36132047.37 27091653.53 27300718.41 35742291.52 31517513.24 29102606.55 36392478.57 1486188.136 1439476.973 125522.3422 1320998.99
L-Histidine 67091641.34 65230089.31 53898248.22 51031834.01 50634805.8 48858814.13 58207739.12 40507448.16 67657839.63 63139494.28 47648219.47 45040009.96 41983886.72 40492541.77 49079212.69 51891279.02 47837579.42 53335193.09 48749006.34 42425193.2 39599288.14 38288891.09 45624857.61 45820051.3 43150960.93 28513384.57 44386462.36 44282352.54 51438034.66 43479099.83 49289202.29 49207167.96 50243091.43 48945599.23 925574.2101 142093.6144 904937.6408 348761.5925
N-Arachidonoyl taurine 44213549.59 45866880.65 64639158.38 58717721.58 46824765.5 35324806.17 46414543.88 42223479.09 59218624.16 40679691.48 36155826.78 34662631.73 35424881.49 23727924.58 59911077.08 57533975.06 64869293.82 42373561.56 58027286.7 42074243.91 23499710.25 27975312.47 35718104.28 32645175.31 57420020.8 34460403.1 36620136.83 43342164.18 35445727.95 37168598.69 42224642.23 48524514.65 49687261.24 41521341.99 174299.5604 124974.5773 138744.5954 133219.3029
D-Glucono-delta-lactone 33624541.44 34253591.6 35511682.78 30981692.96 49272623.7 52400287.43 45106438.05 46877087.89 41597747.71 34411376.96 38393020.47 38023270.01 47907244.15 56017194.1 38993704.51 37116597.74 38372448.32 40582345.96 43857294.29 43756469.54 47814525.06 49681968.36 46739878.62 53777898.59 45472219.36 45705008.26 61316275.75 61519514.16 48042053.9 45585242.62 51561148.41 45975882.15 47078051.98 51102280.81 2591479.027 2567423.361 1151386.238 1155060.011
3,4-Methylenesebacic acid 21996777.76 36166687.17 15614492.6 10067180.44 9368985.578 9553434.358 17062825.34 18019160.35 21020161.08 22192497.07 24594512.89 16460217.14 10193254.95 10102505.06 16937979.78 21463496 27579731.38 21829195.41 17016543.52 16115682.18 17205340.01 25066714.56 12369982.87 13247281.8 24118747.85 11589719.64 40214586.92 41283472.02 58048616.41 40261697.63 41580057.44 21493595.4 28645321.03 37808218.28 10893400.8 6593236.68 8928128.832 10599901.38
hydroxycitric acid 6998342.407 5157938.641 14223218.7 23362056.44 22153091.81 2198081.948 16476093.19 11572553.37 3179334.047 23237283.54 17633432.4 15997410.33 9839043.436 1981873.042 934857.1284 10215917.69 3136182.967 7756984.758 22377467.74 16578073.91 50393291.74 31888745.93 3285797.527 3844002.51 14015721.08 10102923.37 4193860.531 12876638.22 30735434.72 37967129.98 4905430.23 16559397.14 3422585.985 16559397.14 111518.7312 129974.1609 152001.9602 194810.5824
asn-val 14043335.25 13802684.64 6295312.013 6671473.903 19532976.52 18774958.73 9781590.761 9613958.732 18205515.28 19418314.53 16270132.69 17049414.45 58903982.07 52088610.03 9889599.492 11680128.59 11394884.22 9519444.87 15176247.98 16708484.24 4403804.95 4003469.983 12784734.84 11626557.91 11211568.65 13507755.95 8685523.245 9390542.904 6008109.987 6433125.976 14085726.96 14613974.73 13559499.12 14435374.83 53924.85685 49842.38771 47180.8951 45420.69417
13,14-Dihydro-15-keto Prostaglandin J2 4040273.432 4356354.462 21535037.87 21481211.07 57226512.62 53980253.96 6712221.26 6887238.076 27407844.25 25805389.68 19487508.03 20547003.32 30556142.23 26875084.31 6046637.8 6114830.654 16416373.86 12653393.27 27387454.62 24524611.93 3861705.214 3660655.102 3000687.204 2912364.045 5489211.912 4047814.035 6158394.387 5730977.197 2617640.614 2519854.676 18113633.39 18869481.21 18918872.21 18074529.34 150111.2011 133352.4618 133763.2557 141561.0665
9-Oxononanoic acid 60350222.97 47901030.52 29159908.45 49042405.08 45928134.52 42398100.92 24185908.93 44100331.79 43647323.85 39920838.05 36997850.18 16712011.52 24121217.08 60724709.01 32609785.24 29512383.68 28752418.77 27016434.3 31349053.53 28418612.83 48232387.21 43549963.66 17072389.49 35166309.29 35221297.74 33004656.36 47192567.73 44513257.82 37154119.94 12853549.18 30586819.82 44547631.52 26095817.32 37235332.93 21942938.24 23047366.51 24221294.73 26085075.85
leu-phe 31665126.75 31839810.28 30556950.09 31032209.83 44761415.3 42337842.94 23271670.74 24829675.87 91026.84279 142815.8845 41627695.66 43363088.85 26863630.67 25304317.2 53196122.32 54673280.68 90839.21225 75310.04934 193091.2866 9229336.409 35493853.04 34697028.92 26182980.33 25760776.34 21043361.42 16872348.48 37356479.46 161797.7342 67956.7598 116157.6874 41124537.48 40603520.79 41125363.99 219533.8552 64270.37953 36717.44314 45663.00482 34355.75429
tyr-glu 7996578.232 7912603.727 7502835.532 7340437.261 11147190.22 11560232.41 8975725.458 9733832.577 8324584.505 8022192.371 9274018.761 8503964.463 19446408.53 16896642.89 10901969.16 10909235.51 18390862.81 16364450.86 10184279.33 8954842.481 12552346.1 12704711.61 17337916.3 21882767.96 19010051.85 52712936.71 14426445.38 15004842.73 13928391.95 13398071.39 12399976.15 12319860.53 11695358.79 12603685.43 44159.08928 39042.23806 37460.10795 58617.90621
gamma-L-glutamyl-L-tyrosine 33010073.3 28247250.53 25036629.16 23844798.35 34652371.86 33524943.61 24718443 26828036.95 24514729.55 17832649.55 32757214.94 25337837.56 15458484.82 13364162.45 39483026.27 41093683.34 49470375.41 8414632.19 21802539.81 21412505.54 34165341.34 36532146.61 16523360.03 17228733.11 17829675.25 12460912.63 40199193.63 41264751.91 38650398.96 11244233.1 39140016.04 35104685.34 42300576.92 36807462.03 217142.8958 104770.9133 143254.2122 88174.6049
N-Succinyl-L-diaminopimelic acid 3411408.072 811893.9839 601906.3448 892026.2674 2848484.772 783736.6657 594042.491 920248.5399 1926293.605 461401.7245 13635190.88 10454277.01 481213.506 349301.6791 10772854.81 9065880.655 46509610.83 418538.5961 21607403.75 512614.8975 554839.2678 1480996.505 695074.8937 638873.6956 627335.6501 565191.4609 591082.332 560863.7085 3090497.377 442243.8623 2974724.151 4025983.611 3267967.506 3290848.536 77890.59231 62632.47302 54908.57154 49964.89314
Monobenzyl phthalate 921977.8088 900109.0606 947328.3479 835546.6943 1081630.324 1057966.139 214897.8117 211817.2473 281739.6687 188954.461 378607.8503 411539.5412 363205.4095 387673.8497 540342.0253 586347.7483 373470.1929 287788.6158 632926.9635 529966.3781 718235.7 727879.1319 8058522.132 7613484.501 845373.6615 694293.0285 50148641.25 46355982.98 657069.4572 519390.319 4467804.462 5053588.002 5096296.094 4446138.163 53508.86746 44955.12128 49341.05218 54318.04983
DL-a-Aminocaprylic acid 2262740.1 2199400.835 38940170.51 38394905.34 2002942.04 1991182.93 1248440.755 1169490.494 50516298.86 41638709.72 1036270.791 1161980.361 958001.7225 749446.2332 1410448.84 1391768.763 2662769.09 2169602.334 3103994.094 2896931.985 1071091.198 991820.2 1093609.294 1058789.178 1566308.699 1260556.022 1834568.484 1810631.614 1647026.462 1640552.052 5569693.18 5159634.439 5187873.428 5578175.912 32460.73795 29976.96348 29738.59612 32074.79327
L-Cysteinylglycine disulfide 3472702.679 3940948.13 3591047.603 3617781.28 6372964.644 5047202.352 2433868.378 3175559.307 3954495.347 5721653.041 10141360.87 8809524.058 10769672.61 8607838.802 10058990.55 8053025.83 47039032.43 47119359.54 22388166.97 19809277.59 3833061.569 3936981.123 2980103.476 3338812.77 23004279.62 19031855.68 2157307.86 3042085.924 4528814.068 4751908.244 3847893.602 5152377.975 4574839.768 4048332.493 47950.37112 41093.44728 122579.433 241717.7129
a,a-Trehalose 5493894.706 5452142.027 15045778.79 12880108.15 28359922.62 28238587.3 8350683.171 8173295.455 19731132.07 21043974.27 9777174.991 9572022.945 8442978.446 8668351.37 7643573.505 8633549.138 7729796.535 12637955.39 2608883.296 3007899.95 34495469.76 32534951.78 43163943.63 42986871.48 41744705.88 45638293.71 26835981.22 26401156.71 20798272.92 20056991.94 19525632.06 21920719.7 16924344.43 21243585.68 388871.9245 317518.4243 333541.6696 409852.2366
2-Oxo-1,2-diphenylethyl hydrogen sulfate 1135040.024 1141815.817 95434.25368 109987.326 129483.3544 89800.42302 92111.6319 89146.03201 87749.40712 85886.57132 1661963.945 1661397.461 186774.976 161865.691 625896.2013 656480.8108 88611.37768 80417.54939 142039.7155 91514.85269 45626055.78 43171104.79 17288675.66 16540917.31 5850125.278 4920586.581 14598079.97 14455969.39 17363505.4 15060179.55 5871790.391 5478069.201 5470096.168 5860441.916 66691.08367 52089.00644 55133.57035 58174.08094
D-(-)-3-Phosphoglyceric acid 32192140.44 36837046.02 25985778.34 25598244.82 41135377.95 42113001.41 36976632.75 36223056.49 30135308.22 29982735.29 9629038.677 12991288.1 8464371.218 10374660.86 16594441.64 18434101.43 12573304.57 9702020.533 21487201.58 19371044.46 16373121.46 17400186.04 27547207.88 30186020.72 39168769.39 38504571.62 23751029.88 27317405.51 30583914.65 27807561.82 23876514.67 23100316.07 30608264.03 20958909.59 36045.6507 34677.98608 37178.14117 38113.12301
N-[(2S)-2-Hydroxypropanoyl]methionine 3013820.364 30340143.98 1707254.439 8513882.456 5021602.909 4737369.96 43775891.02 43865067.03 2884918.479 1913562.404 396301.9131 341347.4569 5427659.69 2999513.378 28988380.7 25908267.58 14546164.63 11436487.11 5819324.908 6704769.773 3105143.654 2762305.85 3535427.045 5622100.044 2062749.094 1646175.645 31576805.05 35281818.2 3540900.925 3282366.628 16583335.91 14112282.49 15352105.57 16152130 81992.40889 77096.62158 73775.30119 68754.37179
3-Hydroxysebacic acid 36232924.07 33709892.33 4509020.402 4412272.048 6552767.295 6779473.383 9138407.972 8456403.13 4581813.705 3903582.079 3281006.016 3243710.82 3796388.466 3589251.317 6293096.566 6176209.499 4693548.554 4042758.778 11327496.74 10049120.72 40874963.17 43742203.16 21077723.37 20090545.99 30532317.15 24407818.45 30501869.67 30148348.5 14101211.39 12796824.76 16565871.9 17100365.31 17240669.57 16519384.16 470738.7485 325897.1484 25394.23549 416641.0987
10-oxo-8-decenoic acid 8329952.664 8208851.145 7261678.94 7184021.789 1297782.118 2942908.744 7383624.624 7814434.759 11146338.64 10973608.96 1341886.158 7095536.285 224365.8682 5165657.025 7266669.389 7508581.578 9552287.519 144469.7526 239708.348 2414448.417 1829205.888 1857890.654 43298442.64 24925565.08 15877195.23 13588479.31 15305824.66 30744798.7 4624293.472 2638316.522 3839303.537 4769367.827 4812122.371 3827700.365 442552.1663 2397942.721 6437876.169 6482125.188
ophthalmic acid 39767928.74 40190090.25 14800475.27 14890425.66 13524315.15 12371445.31 15586562.48 14273531.26 12906400.61 14574514.51 11149905.88 9807020.335 1684562.032 1842556.69 9923565.725 9947362.678 1620735.507 4201850.893 21364967.59 23566571.18 13116938.25 11995811.1 15394908.39 15419629.48 2669571.64 4316663.61 15840994.02 14346617.4 11798108.78 13862829.67 20734313.67 18230303.49 18176028.24 20905874.44 68009.02708 67834.8125 70973.81699 69629.54349
Sulfosalicylic Acid 4441299.738 4408166.219 11209717.21 13035319.18 17016945.24 14952772.72 9242687.487 8316323.866 7357446.903 5514780.432 5925717.395 6689159.326 3744653.897 117700.9441 5304630.628 5657168.384 4989549.82 3283013.701 6043793.648 4956627.48 12424097.82 11651335.16 42193361.51 42139909.45 14925546.25 24022019 23184554.22 17869353 10191013.64 9026570.279 18135173.7 18465698.69 19280277.04 17881594.59 71651.9842 63158.4587 69227.48284 58450.06053
Deoxycholic acid 5308771.529 5239873.587 13455086.58 11549544.49 9121202.754 8888899.714 13206923.03 13496960.01 9807165.407 9943003.795 27895466.15 26932295.48 4799519.92 4514157.125 1632065.709 1496173.032 3654762.034 3392658.471 4985392.979 4117463.651 32202651.57 31434674.32 26699388.47 25806743.13 36010923.21 28794536.29 19649585.33 17900186.67 41952209.09 35276642.73 17952269.05 17616532.14 18818408.66 17542917.89 149327.8912 130358.561 131596.6508 152596.3423
asp-asn 38074195.22 34046786.44 28310884.06 28405330.64 38533179.13 37185637.43 27835862.89 25614202.01 21097851.08 20946651.2 34768454.84 33843402.66 24704598.5 27615530.11 28644826.85 22367313.25 23798491.26 16694645.77 16400047.78 15329995.46 20369407.19 28590765.02 32262426.78 19871263.46 22104506.5 21357201.08 23815177.12 18696409.88 19327911 17700115.48 31391202.4 25988342.17 17762044.32 31268699.16 169916.3648 1370630.745 86892.90934 71950.55258
3-Isopropenylpentanedioic acid 39537172.76 39847243.58 4771078.075 5837825.853 6295465.044 5288044.936 19069483.51 17724431.46 2704296.481 2519286.038 5243158.075 7565373.203 4396584.659 4233472.419 10769334.76 10021702.44 12517397.85 9028235.158 22376065.35 23465331.41 32190727.25 31716908.57 20166998.97 20232278.01 29792577.77 20383098.29 24513390.06 25819777.35 24441069.64 22012819.46 21641545.01 18859571.19 18629384.54 21760323.89 1235763.674 1892339.928 399081.6401 2121544.244
(2R)-2,3-Dihydroxypropanoic acid 11948198.47 35245500.12 16473311.88 8941953.336 9059871.633 10543520.14 30960542.87 15537614.62 5670357.168 14065120.86 18965775.04 18387977.83 12187095.88 5690994.375 26160602.19 25973802.86 32593890.9 13392293.29 7177465.981 11042000.78 13652209.66 11825213.47 9171059.911 11237880.3 14511211.6 13323264.85 11917905.72 35016701.35 7184136.703 27369840.93 22247239.17 22084800.34 23662886.66 21590712.33 1387193.851 1467054.63 1466293.468 1704410.701
N-Methylglutamate 19118240.17 22904531.5 13873012.64 17078151.48 20020856.98 15881039.57 10338516.59 10629013.08 11818922.33 12458204.22 2426125.602 4331527.305 9059023.825 17132158.29 10224402.97 15668178.56 13102233.09 20581535.32 9495556.502 2981408.922 14260235.48 7692062.528 37420311.79 31609354.57 39828396.14 28755902.15 23053120.06 30571880.82 24849313.11 30229049.25 16819286.89 18735955.1 16174736.43 17653209.92 248192.8902 290868.7106 293463.0259 355248.9228
Hydroxycaproic acid 24358777.45 23661488.31 22611795.64 7066497.24 14992866.64 16006918.89 14274800.43 13982216.63 18171619.27 15395933.73 5133577.858 5073154.06 7801124.093 7580576.51 10412729.55 12382389.77 10391344.75 8652255.115 22939468.07 19078735.98 22010127.04 22101238.44 15339375.73 13554958.1 21927676.66 16961500.5 32470326.37 44918460.37 20048853.86 17732235.97 23637403.19 24421588.37 20080438.48 25778909.65 141379.9052 527264.1154 614739.966 831545.2208
.alpha.-Aminoadipic acid 25161875.8 28380230.28 24328328.49 20335407.94 33155628.19 31158659.51 20300003.44 14849301.58 28917517.43 32944677.49 12362903.14 15407536.2 36824545.86 20772923.61 25004300.16 23360637.57 25030317.03 27609013.68 31454189.12 21407576.71 20009146.61 23404184.87 24521399.39 22440741.2 18765493.71 2418088.216 21274221.17 24211810.84 19388947.63 10148571.5 32260605.17 23265398.92 27656218.87 31052936.25 427654.3869 452703.675 415833.9366 59566.17719
1-Dodecanesulfonic acid 194444.0886 220101.2039 340484.2727 1130599.368 321125.8822 268293.6505 900856.5041 431682.1387 153450.6113 263335.0312 181442.914 206477.2144 193166.0808 215288.7866 4433801.093 3611076.146 357780.4766 191369.2588 216777.0551 195003.3353 37532659.34 22174618.55 15182856.5 17862899.28 3130714.149 181257.6769 3935548.623 4844123.343 8217222.839 7011727.888 4949519.765 5888713.835 5045178.292 5244004.259 216559.8905 177851.5751 192314.851 220502.8219
phosphopantothenic acid 15633416.76 18543416.33 35954528.84 30587824.61 13657638.88 10402957.19 13788752.58 13835543.98 20109148.95 485176.3748 9133480.089 7382617.784 1105567.708 1496045.242 11201955.52 1049435.877 1159516.891 9203559.83 957626.368 1934090.09 6404378.631 8951047.431 823672.8528 1354856.09 1257150.2 537661.1979 7446343.448 6784421.832 10835631.96 9099316.652 13277089.97 14982613.12 13212047.96 1207862.419 133654.9617 154087.0561 162556.1822 209403.2226
D-Xylulosonic acid 14713784.76 20446865.14 19395977.57 7660860.097 15708034.83 14904923.04 15053852.54 22458362.31 20291775.75 36937460.63 17152692.78 15236116.35 8837728.618 21403352.05 7467537.024 22665017 32533951.37 25661853.02 31260447.38 31462257.71 11643866 8849817.171 33702150 24370005.18 35831322.84 35276355.45 32345362.81 12077053.21 28536227.18 36208744.86 24091199.37 17836996.35 19220914.62 27769155.19 227547.9112 630005.4099 830121.6699 1480711.35
2-Acetyl-5-hydroxyphenyl hydrogen sulfate 19381811.48 10129017.85 24996062.42 13823514.99 23481300.97 26073322.25 14545511.35 14440029.02 7807436.441 6768643.849 16048224.4 17820137.01 15331568.37 12350086.28 11900079.29 8969664.363 7733427.941 6132186.109 18162680.11 17405832 23812361.97 23058500.94 37373249.66 34885788.03 23408097.44 17591332.94 14522997.16 14677736.58 15322380.53 13347175.63 20860029.48 28589167.94 24262142.29 23257522.07 70235.9667 50854.17997 48628.27992 37139.28168
Taurochenodeoxycholic acid 5139019.455 5383990.646 8749733.615 7882262.169 35970744.49 31924730.24 25945163.25 24936324.1 24408549.02 23486897.26 17238895.04 16077509.98 26936997.74 23682391.94 567115.1656 705299.1307 7189332.736 5444451.864 20341748.06 17018486.52 6832184.597 7395367.424 7620350.556 7386904.477 7274315.438 5499785.668 5458533.644 5123319.29 12149864.65 10472240.75 17652782.94 18174270.69 16787674.85 18126135.25 304273.1211 237093.8091 390988.5792 125786.0901
CAPSO 6907148.111 6289274.915 22187906.72 21981726.5 14434593.92 13452331.03 36604899.19 36508101.26 7113975.536 12192084.76 3950919.584 4739385.54 4701911.472 5503662.458 6391914.962 8539848.309 9322373.83 7753877.183 3904881.745 3682778.133 11269257.57 11813780.14 26258392.48 26477493.18 18659422.06 14938316.92 11297130.48 11351877.24 8480375.327 7269376.223 15708988.76 15090809.31 14811787.23 15802760.9 86975.26782 94186.03617 112658.6294 78089.79853
L-pyrrolysine 14273137.3 14263160.97 16946671.24 17358219.71 468712.4177 557099.4662 30006611.86 28707795.14 9362401.859 8912351.515 11746705.63 11690986.06 37324882.41 31597853.77 11746646.81 11244615.09 15411909.56 12674824.18 14480514.93 13237427.71 9682780.726 9345446.793 16171036.42 16172062.23 13522053.38 11263186.37 13830097.9 13084052.95 10014328.91 9296707.876 25951427.3 28430170.54 27831154.26 26302960.93 61542.15187 63753.53046 52900.89671 54897.91719
Isovalerylglutamic acid 22535463.26 12797282.77 16410602.44 15406008.71 16152989.95 24471234.67 33741780.29 20037103.21 11714970.47 9602563.662 10003370.95 14479989.18 15106370.5 7856722.239 21992773.74 19283752.85 10937061.55 8876406.444 18301434.93 14156247.79 13494030.89 20537515.42 18265731.15 27521056.88 20703252.09 13830332.71 24006167.16 10372785.6 13753313.91 14721794.66 26149395.17 22743974.04 20629673.2 25921340.14 148636.6877 120697.9524 60413.8844 50685.95214
13,14-Dihydro-15-keto Prostaglandin A2 1324177.982 1052413.031 2866159.934 2864435.433 1493491.418 1415601.601 2439660.218 2282013.95 627375.4336 460015.3183 8448482.722 9765884.917 4905943.57 4570059.682 1869693.726 1497764.923 482266.7978 396750.3411 927457.2904 1005521.01 32391982.8 28985673.01 13253755.86 12646566.14 15239298.27 11413675.72 20845847.77 18294012.2 29998746.08 24950718.17 8347625.902 11358942.2 10959959 8469488.228 66301.72314 75306.31002 91855.23056 63225.52059
cis-4-Decenedioic acid 19567861.91 19631030.26 6679287.546 5369876.526 8023913.287 8179751.952 10882880.45 8629889.254 7119011.457 6120158.238 9181338.56 9126311.435 4723205.359 5290252.587 8588150.923 9646457.322 9470486.616 9490257.9 12420889.23 11934481.03 20891777.57 20715394.14 15860338.86 9527454.949 32055975.62 24340579.06 25691695.12 26355540.16 18636668.98 16893157.59 13536807.42 14397779.14 14650587.24 13436162.05 1438049.867 1226286.5 1496962.145 1706822.061
N-acetyl-LL-2,6-diaminopimelic acid 30268096.47 30139527.86 13884229.91 14801235.82 16690503.47 17464215.68 16379493.18 16286860.14 16452126.79 10422682.75 18318842.58 18508629.11 724672.7884 817374.2173 19656381.15 20035252.24 29873263.32 780046.7297 17103935.41 16477546.49 19778506.59 22154804.63 786190.5907 966535.3813 755982.7772 712626.3835 25641676.68 18345750.96 19576371.91 18939612.22 24833395.73 25670173.68 23992218.07 25375032.8 64247.01826 57866.17379 51630.52802 46656.13131
L-Glutathione (reduced) 31076426.13 29946566.02 17076334.56 16735210.76 18909393.33 19487193.8 18288762.12 20893359.35 16357215.47 16996928.15 15938976.79 15065732.44 1269426.616 625757.2414 16233776.65 16336962.74 6616974.732 7775011.357 9789545.836 4252559.408 18334234.07 13966764.18 29134594.49 29152365.23 20722348.8 18029516.88 24572171.58 23689202.45 23064714.49 23256346.96 22027553.34 19532100.74 19634780.9 21980564.2 137095.0103 101348.2158 95600.85725 86598.49687
d-Gluconic acid d-lactone 14772451.51 12765152.31 13913292.34 13838676.16 14026233.86 15062404.8 14935132.98 14323780.39 17001375.3 18046365.5 6959022.399 8835316.294 9102358.331 7971762.338 8809970.049 11044365.98 10194028.05 10239765.12 17200269.63 14331134.78 9974714.85 10461744.45 13741001.86 30259883.66 10190337.38 22626628.02 16506448.09 19620719.74 13688702.33 14117437.6 17064380.83 14627636.8 15305389.4 16914723.95 461762.973 77707.51307 442377.1932 40152.70106
2-Hydroxy-4-oxopentanoic acid 1689206.039 389399.4924 1194972.678 1290759.193 699250.1117 2453917.438 260232.1711 856414.5474 1173439.837 3132180.302 1560800.708 1708258.708 1142801.418 1502762.52 1086157.98 2303743.145 560687.8088 1920310.834 1408505.424 621789.0225 840473.6102 2826893.889 1843675.032 1201187.485 915046.6 2280606.974 30326562.29 26209308.07 2386722.102 3212218.296 4052719.139 3947084.418 4212300.712 3963960.127 89463.5815 153376.557 2095047.375 2109304.663
N-Acetyl-L-aspartic acid 7949450.787 6185835.394 7371577.858 6902463.237 5942671.637 5871016.313 7936826.002 6936808.568 6143874.614 6557657.285 4635494.518 5470304.218 6332042.282 6896405.205 5402247.774 5176483.977 3975834.825 9410523.561 6564436.548 9287358.387 20471389.74 21486971.73 12558429.06 8495937.609 17812662.31 30347558.88 11875065.97 20138931.13 14083787.54 3212126.919 11875953.72 12916746.91 13074298.8 11708229.16 225101.0678 842721.4871 1715946.848 1322942.138
2-Acetamido-2-deoxy-D-gluconolactone 26929182.37 27443435.88 23934877.71 25177343.92 24048740.23 20082007.19 27499792.9 26682843.93 31726099.78 27658725.42 417840.6652 13220198.93 982277.0069 889063.0838 19330288.07 20122281 16905421.6 852152.2173 25849655.04 24495584.95 18191353.55 18174922.12 1220188.781 1092790.972 1191887.673 841645.7832 22419767.01 21965524.12 24108322.68 21946879.47 25661524.7 26365681.41 25066629.34 26106536.55 269232.0837 342479.6677 28385.60294 277942.8162
MFCD00672375 17222746.1 22154957.99 19582754.66 16194200.52 15796501.19 12277494.32 23816904.47 24527012.39 30643700.44 28989813.17 6977122.722 10088090.75 7942725.835 8180393.881 13201786.6 14875459 19897308.95 17690745.66 21332321.44 26942139.21 23956621.49 28006905.26 17285790.43 20649095.63 27915551.21 23655307.86 34899711.77 32692529.88 31122672.76 37280606.74 14522086.33 19128238.66 25193784.15 8634802.231 49369.87887 94713.52878 314353.7192 382422.5233
(2R,3S)-2,3-Dihydroxy-4-iminobutyl dihydrogen phosphate 15507607.83 23747765.41 17467789.98 20744117.83 32121675.12 18762050.53 20544971.53 18408887.15 26376773.56 21135358.81 14410961.81 14772227.75 18870461.18 17702140.76 15428085.54 18808423.86 15253576.71 11856889.11 13017303.16 18997141.34 20180327.13 14598440.02 18373492.69 16558442.22 17271798.58 14605157.07 23980607.97 17262266.79 16247591.99 14451919.1 20843361.74 18410165.37 23948617.49 19133260.84 89137.23589 74136.12062 66341.05537 59152.09913
Tetradecanedioic acid 17013647.92 18510305.81 12932522.81 13292162.47 14543290.71 15214583.51 11026129.82 11010368.41 14512268.49 14218944.49 9499458.524 9060471.616 6013934.198 5083171.869 14235538.12 14471245.97 13552595.31 11341247.58 31004273.86 28771142.48 12244575.71 12867716.11 12397756.92 2960535.885 19986354.89 17010363.29 16243665.47 16059202.59 15402867.95 13031093.88 16790332.75 18201179.37 17932085.72 16801856.41 406415.855 411407.0805 477165.91 591068.0562
D-4-PHOSPHOERYTHRONIC ACID 21036415.95 19389899.63 14987346.85 14423360.28 21721371.58 16612565.87 18494301.29 15871243.25 18832351.57 15188900.54 17294770.23 18844773.14 9027164.348 8598211.714 23541405.95 19298999.87 23825906.78 18952283.21 19428419.35 19081380.49 17980030.65 16369066.6 12482239.01 10861884.37 11292733.26 8615603.614 23556074.85 22480152.64 19185128.25 17194390.73 26973571.59 22315963.88 23893102.85 26674429.25 83957.99493 44167.83707 44449.93986 46455.10256
3,3-Dimethylglutaric acid 6071470.116 7301077.913 3687395.55 5073466.904 647254.4554 560176.3392 1024568.456 959443.3601 1827558.651 1773514.539 1508240.483 1611405.672 921243.6759 683247.2528 1188492.787 896753.9322 6431028.285 4999909.602 11365364.32 10402798.26 21898156.79 21986736.15 14847797.86 15106059.76 28484604.78 20470761.01 26816175.76 25187172.83 10669710.9 8774617.888 9826530.207 10255939.01 9896313.752 9943070.812 154416.1498 401240.3072 197264.6096 1701405.596
Val-Leu 483622.799 394458.2713 559879.2516 502821.5837 273384.9334 749427.022 17208631.82 16501178.56 16401995.54 15019216.14 272106.3767 1793303.822 212452.3587 2091992.748 665966.7868 794246.8731 21298385.07 18129838.78 19486708.13 18712867.64 1436699.086 298471.3177 283743.8201 544081.9192 285201.5237 15890587.31 20253472.09 20398326.95 23279838.83 20635545.19 522787.4405 811439.3811 26331562.55 26331562.55 64012.38675 44956.84323 39972.55982 32741.62343
(2S)-2-Amino-8-oxodecanoic acid 1846726.688 2414359.74 8178340.726 8113550.621 4596759.629 4531302.241 1874087.771 2024925.396 5608863.049 4734081.965 4652158.92 4942715.518 15540069.5 13943496.02 3757283.928 4573118.256 7424398.447 6451074.8 27234315.56 19121734.47 179688.8433 215144.4086 1597629.972 1696811.307 2504733.854 1070785.494 1190509.218 1001131.892 1041687.406 781414.8684 5501951.503 5338234.749 5494071.479 5449757.764 45627.98022 55350.95877 61546.99594 45070.60473
Xylitol 17649339.45 15822397.94 16846578.3 16219646.45 16496642.7 16449506.02 15648002.06 14767513.19 17084344.18 16691235.45 8276529.096 8568545.158 7507866.441 8579761.065 11017948.83 11462857.66 10992212.78 15158021.98 22746822.61 29615206.1 11894666.5 10483459.09 15158923.46 13110783.39 15201425.66 13337900.94 12871956.46 11795071.62 12435821.66 13789348.02 15310241.15 17826861.95 16776226.95 15481995.09 574607.5588 605210.3729 657856.1088 118083.9046
10-Hydroxydecanoic acid 19467338.24 19750170.37 1022672.812 1324809.374 5017288.632 4298143.29 8691231.886 9509834.723 7158463.849 4784082.311 1114522.708 1127729.221 1919405.456 1345039.364 6540069.31 6093579.72 2020013.993 1580329.054 12228794.08 10757237.03 18637863.02 18785079.69 12691781.89 13428847.11 13897922.03 11561232.09 27123122.92 24383404.78 8292050.851 7554967.45 12440295.52 10198211.84 11297124.27 12109268.86 47667.40475 330806.6747 321614.2631 363041.4865
10-HDA 20348493 21444685.72 5679919.986 4305959.565 22499407.49 20999908.43 7510364.854 6609826.098 8306698.848 10282343.62 7856921.719 8144294.109 8007183.369 6278070.116 12427202.02 11162826.57 13044925.26 9174148.452 22715253.76 29390083.48 12684340.41 13043561.17 5987956.517 3824608.829 10086868.32 8457875.458 9018381.362 8039396.681 9502075.115 9076343.839 14232239.16 14223460.27 12326201.51 14998597.02 59388.71436 55123.78897 2981477.99 3301956.588
α-Isopropylmalate 2398752.437 2789065.322 6784274.155 7792598.833 3880549.307 3889909.604 12846664.35 11521401.55 859713.222 2959095.372 10388601.93 10526401.14 3791499.211 2856671.786 2878025.555 3698722.312 1872344.321 1793511.774 1459648.776 1423155.984 8220197.388 12393930.7 18376994.69 15905633.23 23742282.12 16842860.92 12761583.37 12407245.71 27851322.95 24142287.4 8957718.436 10813216.46 9025853.63 9473107.395 1844634.817 1761588.394 2213077.075 2275383.704
Eicosapentaenoic acid 7897752.296 6944145.166 4894003.55 4693254.285 8312069.352 5271619.942 5314379.242 4604458.401 6827004.355 4976401.474 3589532.651 3504313.251 3233744.42 3289837.055 5328245.501 4157918.039 4699845.876 2908903.675 5520657.017 3913985.16 17600937.26 15137212 17235598.96 16177549.68 13223294.62 10346516.56 20491720.24 18335921.55 25287304.03 20177724.78 10686138.84 14167405.94 13483672.21 10982777.39 45514.53227 19165.16098 25891.60292 32116.62592
Aminohippuric acid 7931773.899 8228081.068 25017067.72 24117779.33 7164948.547 6717506.913 18324371.62 18648902.24 19815664.88 15528119.04 13953415.7 14280533.53 6080135.121 8376706.624 9510732.949 9954370.886 7010201.794 5885763.835 11335174.83 9989624.056 8993034.947 9002351.25 20178340.25 19931503.26 14270222.98 11456855.87 12370589.04 11751592.8 11971332.76 10802885.3 14675802.03 14905156.82 14944676.89 14659305.67 106595.1996 68131.56768 77226.32337 47314.34253
2-(Acetylamino)hexanoic acid 16703916.45 16786324.18 16266542.28 16147865.78 24489177 22957658.38 19603501.61 19308404.48 25242015.58 23584208.67 12178286.79 11549066.68 11485227.74 10140762.09 13928671.44 13290097.24 14255379.48 11930168.98 19665868.66 18726848.72 11067413.92 10522329.61 19963838.46 19265984.52 16405169.85 12559804.99 13732004.89 13343405.62 12862856.68 11371887.88 19341532.01 18602328.83 19368308.34 19090455.98 158208.8929 191927.052 186393.4593 30243.83161
ala-ile 7716979.018 14642298.28 20526653.59 10719037.54 10886125.81 16260635.16 9500312.265 9826023.273 5846652.209 5060515.865 13082762.55 13213211.2 22632284.39 17804020.55 8965727.198 9525760.349 6203919.309 9661434.458 7884534.442 6733869.6 8856445.326 25226977.27 10827877.67 10494551.99 11972975.19 7603643.47 12949381.44 12082038.49 6533890.269 13502911.58 10074300.33 8313411.989 9487729.874 9545873.222 68341.5981 53379.53071 46291.32769 102689.0088
N-Acetylnorvaline 5776297.245 5291147.904 2169338.783 2049735.339 1596951.368 1746910.571 24002326.5 20933153.67 2050041.405 1618269.723 18480856.35 9381794.703 1816237.669 1589995.287 8091779.38 6421826.568 2089819.862 1238065.683 2679432.781 2285308.705 3737635.527 3718043.045 3863575.299 3699759.843 5931499.65 4353761.39 4662162.893 4033377.968 3823635.279 3578772.097 7950322.341 7436125.66 7496568.361 7928019.338 776540.6673 802282.9595 966275.5778 943904.8596
guaiacol sulfate 157189.7233 152187.8488 135992.574 229598.6883 143293.6243 193129.0148 136945.631 265618.2874 136918.5854 147789.2316 265893.9797 334829.6813 300692.3833 217211.2278 1898425.837 1944240.792 134324.7887 140410.4494 135215.26 136921.2968 4756102.517 4456662.859 23826530.68 23941261.17 6418696.585 5229207.597 17618341.1 14932729.51 4344217.14 3963455.826 6739936.699 6401557.086 7455527.733 6405355.493 67345.4396 254753.0375 208727.1302 193708.2634
Docosapentaenoic acid 9162571.662 7965768.109 8212870.721 7064935.448 12094345.69 10866508.02 6373538.755 5456778.671 9373054.965 9250174.544 5255331.046 5617404.495 5642900.134 5214157.797 7590126.49 5325755.816 7912406.839 6868439.528 14488710.54 12072004.7 19745526.11 17553637 19337695.35 17939682.47 18196803.56 13753311.28 23589556.28 13937868.24 17861492.78 17218066.74 11693255.23 14445007.77 17377823.13 10771004.6 62709.98815 269452.3641 48159.7948 190485.8285
trp-glu 11560788.38 11598573.8 8884481.558 9411562.973 17263952.17 13976534.51 11161894.72 11536179.38 10219608.52 9339465.613 16078823.63 16611723.94 11459195.43 10509558.53 14156220.82 13926945.38 24408162.13 20160589.95 15726771.22 14772326.49 14290743.78 14993348.29 23185459.16 21009907.26 20588906.45 16109898.97 18308507.23 17047429.77 18353106.09 15680607.47 15457006.33 16153992.13 16371456.28 15317999.16 27838.74888 28227.35576 28507.71269 31995.57095
4-Pyridoxic acid 2287749.629 1977800.323 2896842.944 1971131.727 21512721.19 19829682.56 2531996.578 2337822.283 1605448.262 2126180.566 10631570.05 13194232.99 1889476.31 1851886.256 8014684.584 8186651.94 7815972.663 6682201.299 14965368.59 11181692.82 3905717.746 3699794.493 5040638.321 4748156.696 3870130.972 304210.0279 13509778.02 11967897.29 4247407.582 3595015.103 8053245.472 9844910.019 8766810.787 8317616.843 99383.24645 97769.32644 285786.5198 101008.017
3-Methylglutarate 10984660.89 11445388.98 5758215.465 5025477.864 3289242.494 3608116.202 7740698.604 7648978.82 4591926.511 4442174.225 3058634.313 3401144.834 4202366.982 4395870.891 2340801.801 2439691.764 4817215.358 3568905.534 5497953.191 4326911.32 11604662.24 12647985.47 17612112.78 13329098.21 22653533.2 15315573.34 13807364.39 13189646.3 9219030.809 7908120.036 8586398.23 8318342.41 8078127.045 8667564.654 134565.9513 294507.7446 92911.71963 2617632.13
4-Hydroxy-L-threonine 1638945.632 2456932.465 1833221.184 2273646.95 2502122.93 1881252.165 2279808.477 2241533.368 2927423.711 2587190.275 1962012.895 1672729.117 19582553.03 18908947.92 1749032.376 2120341.42 21176906.93 22654870.79 2639189.171 6583075.959 5372247.315 8281461.531 22459491.5 22750650.48 23172001.33 19533707.23 1597567.89 643079.4579 9551533.494 2789184.778 6838366.139 9203658.789 6687498.954 2323712.524 42798.74658 46213.67062 46330.36177 60269.79244
16-Hydroxyhexadecanoic acid 20462566.58 20843001.75 19246726.8 17902239.21 19201906.91 17302061.12 13910059.87 14258569.35 16250442.91 14082379.72 9694075.199 9805668.593 8996492.724 7464691.333 14102690.04 11716523.45 11949716.89 9877403.77 20504031.83 19059939.3 11696094.75 13096638.56 16111644.75 14226038.23 15124806.07 12206556.14 19271841.99 16523282.36 13124429.32 13954048.37 17762437.3 20302915.56 19267992.3 17995777.61 92308.57173 172531.3437 341544.1072 283205.2961
DL-4-Hydroxyphenyllactic acid 3420522.408 2941855.93 6099814.727 6120232.317 9023852.187 7391985.098 5098912.612 5320299.218 15438986.79 12445868.37 4286709.632 4155020.056 5806617.779 5291101.973 2632151 2728043.954 3177078.631 2460796.206 3888433.2 3935249.74 6142773.833 6242560.105 21851917.29 20320053.03 5567944.151 4400497.485 4787960.29 4604004.85 6306425.945 5817472.156 8376140.855 7964810.971 8294068.178 8267114.399 53464.10599 603581.8954 630155.0913 51567.13888
N-Acetylalanine 18791976.82 20785165.29 6210411.904 11580753.25 11732119.2 11825800.17 5493311.466 9706217.685 9900106.008 11335164.74 7451917.443 5109560.054 5736772.045 5189377.142 9877515.201 13099064 10644834.13 9872571.943 5587671.536 4851684.166 13926323.8 14757909.49 22040432.98 21242112.44 17805079.12 14787532.32 14040857.79 11907729.7 14327402.74 9919976.249 17362963.51 14839184.25 14936597.27 16959331.8 4673627.823 3894203.742 112711.1739 3437275.874
Indole-3-acryloylglycine 5021856.954 105279.7577 55666.07884 50513.58012 54981.84179 99190.38999 7351770.56 7257563.473 91302.27509 7017417.683 5338901.952 5645452.779 7155012.317 6601456.722 8573655.365 8697965.557 180942.5103 132208.4974 13911726.86 12770356.07 6955528.07 7909317.633 13737712.54 20823057.52 8400230.504 9220438.615 13287480.35 13535261.84 15638247.66 13779851.88 8086398.038 10647889.55 13591648.74 4697238.031 24974.29525 27334.59532 46063.13819 200833.6233
9-Hydroxy-10-undecenoic acid 15382424.88 15287434.99 1251944.573 964333.3266 1231094.644 1522444.682 9744860.827 10147600.85 4333012.856 3740125.054 967987.1217 738630.192 2658162.87 2589066.891 4346555.009 5037420.383 1235122.574 801158.5773 10226456.14 8816898.631 19948543.58 20557122.2 19813480.37 18453218.46 11766121.72 8535075.889 19060227.14 18471131.12 5130096.869 4026568.653 10274912.6 10967446.34 12077533.97 9765267.199 593636.8195 716112.5382 850139.0406 934058.0847
Matairesinol 86633.59736 87477.08239 153956.807 148651.0579 82310.65154 81886.79097 94613.58426 94815.97998 114000.0657 109080.7153 63465.31214 85313.71224 60865.4354 56673.70238 71098.37197 70352.567 22114645.23 17986012.83 150550.023 105598.4411 122954.0179 128817.1093 672297.7642 714904.8206 295822.2831 394531.0827 194182.4457 154152.735 376907.9474 366970.652 944959.0936 985922.6477 1025051.627 925593.1358 44106.60498 36191.21144 41772.61947 48949.75978
Galacturonate 1-phosphate 12283023.77 12850187.72 13173966.62 10332477.07 21314410.15 22316154.48 11130272.68 13204372.16 12668904.81 13020957.2 4183960.744 4453369.284 5673185.218 5526364.437 4273715.04 4661325.328 3416188.686 3403873.051 8486254.775 8696201.684 9202113.242 8379860.844 13780219.22 15545769.18 16822724.06 14323920.9 15586601.69 15898543.5 15207471.61 13729190.06 12631233.26 14275321.89 12211938.33 13349255.11 638502.5465 80007.53413 53475.75039 56300.38059
(4R)-5-Hydroxy-L-leucine 23045981.87 14295516.87 10217721.47 11218248.45 16280538.69 11982302.64 6461901.788 3449891.448 11064523.12 9295409.113 12274627.45 10832821.37 15587811.24 14434438.14 11576607.2 8222730.347 9643519.559 9788225.442 6895869.689 7792000.923 6910123.288 6020513.899 10708509.06 17899685.91 12992954.68 12984467.05 9565303.468 7210629.852 7241470.661 6022799.298 6534554.195 12581185.33 5722478.29 8965609.448 423065.2169 139548.463 120909.7684 109928.4672
N-Acetylneuraminic acid 5805215.256 6833593.97 6515046.998 7196537.949 23039426.83 3018971.14 3011636.925 6921418.008 2973565.344 3703895.276 3998888.151 3317087.339 15390304.6 8881913.21 3065944.337 6682226.421 6329991.012 4369038.976 10272484.36 7557470.129 6234788.392 9194861.612 6946715.099 5976726.967 6510984.354 2202777.228 7016534.477 5973085.705 1938214.413 1794341.62 7055424.473 11633825.53 14324389.81 7197332.101 100966.6204 43755.19119 133408.0775 53290.66858
4-Hydroxy-4-methyl-2-oxohexanedioic acid 13859641.7 12285266.15 17351483.59 18191016.22 15292330.71 15315590.5 15501941.8 16354632.66 11159994 9808723.846 15326694.27 12587450.26 1518389.669 618077.2604 11538297.49 12192467.06 12570885.57 10330669.56 10714166.86 12727780.83 18538026.29 14447350.4 19785926.06 20451453.33 16005007.81 2087687.852 15327660.04 15843341.77 13654061.24 14227674.74 15695259.84 15226564.43 15118813.04 15736224.98 340351.7366 73954.00059 70042.95687 69552.05837
1-(3-Furyl)-1,4-pentanediol 9959991.066 12875742.36 10466535.2 9587906.797 9890009.885 9449318.419 9778583.416 12981728.57 10298600.89 9712571.409 10109596.48 10715510.57 10991800.45 10106725.47 10406044.5 9641721.064 10831562.49 10763668.34 15899297.14 13436392.75 12818365.05 12684153.66 14833704.82 12255768.6 9875774.111 8460837.899 9716113.27 12215795.28 19965202.55 9421972.483 8966715.582 8256159.132 8337232.958 8932178.887 5500720.302 6091673.404 6879782.568 7138665.364
met-glu 161792.6813 337918.4499 294810.6414 468867.2182 453191.0886 191895.1899 11161230.94 9578891.381 10771063.84 457784.5831 16760437.74 15660511.53 114692.6105 245460.0841 19971340.87 13719715.44 5717996.559 363824.2794 16328993.23 322333.588 171433.2479 178164.8364 107985.5443 108448.0633 108245.4524 300886.8379 6829041.152 3029684.7 159569.5018 232150.5926 13576732.13 14168199.7 14624675.56 13437912.41 92108.55786 82887.20028 80353.46092 76809.7847
PHENYLBUTYRIC ACID 8622511.446 8124811.756 7947688.023 7642572.425 8453324.395 7804529.274 7921937.536 7939291.15 7674521.336 7593951.288 7252663.574 7353057.839 7548672.821 7442543.256 6952258.341 6618592.273 7468087.441 6216061.77 20254980.01 18010512.84 8220710.794 9000002.025 7902478.094 7814719.64 7613846.566 5739729.796 7263685.447 6976109.338 7445102.429 6962406.037 9564835.192 10544473.86 10484959.8 9565460.855 1493269.765 1643377.303 152052.1197 1551750.097
5-Hydroxy-DL-tryptophan 6435103.221 8917951.553 9894551.927 6424959.434 11921950.81 11175225.96 8515225.977 7873701.83 3851781.611 3785041.441 13615837.77 16720855.89 21156747.53 17646658.07 20232016.07 17724451.62 5903885.191 7418664.681 14482026.51 10036942.56 5780564.789 2808444.472 8800771.333 8688343.451 8073929.024 6157014.5 2582868.427 4012161.862 4775606.237 4352991.933 11360840.94 10700969.38 7159831.431 12163734.54 182107.305 76401.44212 103026.7303 119313.6907
1-(3,5-Dihydroxyphenyl)-12-hydroxy-2-tridecanyl acetate 718415.4719 693284.6376 2914559.19 3053710.368 13453336.9 13468842.24 964719.3641 996370.3472 1782016.316 1529469.032 11335526.59 11833464.57 19156218.68 17073001.5 121501.0232 144025.4882 624886.1093 452834.8941 2723668.334 2701601.177 198028.2471 170342.1613 393771.3772 244282.0709 219315.6099 123310.1233 197168.4403 190433.9707 225550.7808 197723.1522 4334511.932 4659048.013 4371286.255 4425037.512 41247.69016 34908.63772 36451.54099 41264.10982
4,5-Dideoxypentonic acid 862277.3537 854399.1112 1011192.67 1119654.094 1010969.758 645952.5132 597625.8865 696247.4836 441197.2278 424642.0158 1033789.74 1308310.237 31319174.31 21152649.28 926590.3885 509258.1828 2258750.738 406612.6632 331434.3301 330997.8071 581312.7025 904266.7211 4889344.824 4689639.564 6963731.761 2885378.441 954578.7064 481660.0558 270367.2664 558449.964 1137921.152 1789504.6 1021148.374 1127606.157 805985.2609 716626.96 753983.7071 762571.6252
NP-018661 11354770.97 11404541.98 11511370.07 11510841.79 12482339.19 13529150.67 10273333.42 10494889.82 13642995.62 12541667.66 9352564.483 10553735.29 10049199.18 9565850.439 6414969.485 6568645.7 6749128.169 5813248.816 8172959.653 7878803.722 19809446.4 19445904.52 15215214.06 15792840.68 13075868.33 11172056.74 16620264.86 15516703.33 12606656.46 12067726.75 13223831.78 12393628.28 13257425.12 12924288.96 832214.6532 1154936.374 1227397.198 1258885.528
6-Hydroxycaproic acid 21275184.93 18613676.29 13658281.77 11624412.67 16209628.53 15740996.5 8465478.087 9045483.36 9014978.79 8867128.151 4180089.683 3455262.538 3817652.626 4085717.564 3536535.553 7526737.847 3246490.556 6178037.833 9040929.659 8283154.362 17119120.67 18615981.39 12520252.9 12623397.92 14040304.97 14515663.13 14414942.94 18566691.68 9687115.147 9453954.15 3834273.594 12234451.17 12866038.08 12256278.06 3435839.578 3384746.637 691864.7444 987095.2222
MFCD03548046 8064649.913 8383534.308 5343141.245 9234881.73 6730335.361 8460590.257 9485728.6 9682050.955 14657110.84 10920828.1 8119026.044 7801830.36 10292988.19 6677218.063 8418521.66 7810643.518 16911463.28 13474390.2 23526129.1 16710867.74 11947155.17 9159013.45 10094163.6 13131885.4 10923231.92 7541434.499 14197636.41 15170931.37 14599938.73 16129712.29 11697005.63 10072747.29 18785997.94 7684302.449 55089.5755 61118.87002 69648.89006 84348.79182
2-Hydroxyhippuric acid 1385940.873 1477465.485 2361167.532 2194419.167 1271062.15 1330887.398 3290119.873 3222535.671 1894182.682 1806119.105 1067785.285 1062985.188 1352104.993 1105615.4 2306532.771 2323359.503 988927.0333 812894.7495 587351.9723 616420.8493 6302504.786 6764762.856 15823485.13 14811552.08 14201876.57 11203155.47 19270204.75 17158847.01 7007023.48 6063589.017 6314327.613 6149801.571 6418731.416 6224127.053 82551.13699 128251.1862 126566.7077 147016.1234
5-Hydroxyvalproic acid 9321000.766 9411740.208 1772881.384 1561306.303 2088909.791 1828093.027 3902617.824 4351392.214 2033703.567 1999933.702 1085944.25 1047392.034 1746161.42 1459681.753 5329698.787 3513045.089 1408111.927 1349348.867 4036231.401 3398916.172 13137210.96 12447715.6 7732840.078 8102982.686 13391852.75 11250131.44 19003418.32 18062059.47 5133628.745 4438819.87 6488428.874 6683110.221 6732297.15 6469573.356 203765.6023 296043.2125 264026.1793 447423.255
(5Z,8Z)-5,8-Tetradecadienoic acid 17563803.59 17058406.84 10286584.51 10418850.4 17150789.3 14746877.89 14298522.94 13488115.08 9464144.178 7979209.003 10918407.32 10145256.95 8330515.035 7536865.338 15905965.76 14648177.88 12470941.24 10134241.9 13805858.68 11021649.47 10601318.2 10889497.92 6685631.494 6632769.492 17229573.24 13607363.22 15477590.65 14335220.82 18731036.47 15683237.27 13959394.85 18473560.74 15425042.82 15005873.74 25311.54622 28849.99759 29876.93554 26478.82939
Clavamycin E 20547055.34 12138944.18 17021567.87 18259601.44 18430044.28 11769155.9 13316923.13 8589051.875 10331578.59 17409675.58 10895962.19 11559238 3325873.138 3844019.458 9867873.798 8719482.755 13710175.72 12334923.41 13221212.21 14355141.41 10838672.85 10644423.94 13655006.39 8197026.513 11213235.55 12081406.46 16537330.36 13192947.19 13798532.04 8174611.792 14987226.21 13471597.64 11679889.48 15359721.16 98702.79842 78430.18017 74122.7654 67446.24098
N-feruloylglycine 9392759.259 8960973.21 16560815.09 17731175.14 2523322.86 2250836.033 15980911.5 16652920.85 17557435.65 17053237.91 6985513.294 6951660.435 3213143.32 3173472.601 6196473.252 5729721.832 5341221.153 4644659.863 11688739.93 10595434.78 2173263.1 1864189.221 8632356.8 8370727.468 9528911.656 7039306.294 5471809.181 4553650.456 1725763.526 1585442.578 9634793.871 10259932.83 9546494.479 9863978.136 33503.70829 46397.96239 283717.1996 277829.2585
dihydroxyphenylalanine 14800852.48 14091868.37 11728666.91 11696304.44 14431061.13 15172463.45 12823535.37 13684410.94 9951457.663 11868148.98 8643800.126 7349191.288 8643422.358 12473026.23 11143505.28 10478315.79 13099640.16 449188.5616 10059006.07 8550730.684 12139395.57 13203015.59 2894428.957 14569671.24 18486689.51 7587533.711 13402716.62 10863048.67 13197711.21 11107022.3 13591098.96 14257276.26 12083735.12 14318580.56 198966.3436 237901.3478 271382.1861 270136.327
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid 6680285.037 8329234.239 3434897.769 3689482.702 4600969.099 4636396.485 1952295.126 2432824.222 2697318.11 2328641.909 5427570.756 4342456.113 1901869.826 1326079.181 5339005.965 4105722.149 4828010.495 4563362.351 15945504.7 14806928.65 6087788.541 7749619.926 1931665.702 2050525.058 10596101.64 5506711.411 5722752.62 4412437.766 5727855.103 4822892.233 7558161.222 5547261.89 8209336.946 6630049.663 408044.7615 245867.7446 250482.5932 289935.6138
Bis(2,3-dihydroxypropyl) 2-hydroxy-1,3-propanediyl bis[hydrogen (phosphate)] 14101825.88 14503375.64 8645809.131 8450530.605 11536702.64 10876852.13 6496593.745 7093104.765 11024071.4 11785390.54 13809339.28 12750989.44 13708188.53 13679211.33 7953692.832 8426210.699 8718967.992 8960313.56 14066597.1 16306759.4 9880020.278 9074664.465 12008148.06 12483484.11 12337257.36 11412335.61 14677748.38 14958560.33 11184930.7 11963346.53 13116842.87 11937057.31 10859000.03 13229822.3 41149.20578 31870.47773 27646.83099 24275.84156
DL-5-Fluorotryptophan 204360.8886 205453.9156 315194.9017 4106802.405 4501932.743 4125950.682 17818672.22 17793681.59 2626431.147 2598135.287 298534.5052 235938.9199 3462882.259 1851375.301 9739273.122 10013989.82 3994194.353 2729303.352 2356336.985 2068132.447 691461.4328 840390.8396 1937075.801 1919097.752 276810.7826 152149.7891 9583378.299 9519865.467 626761.2388 564140.2388 212453.6498 6348774.692 6184746.896 6352733.603 73115.52351 72472.65019 107023.1228 88720.22986
6-[(6-Aminohexanoyl)amino]hexanoic acid 224814.6277 187526.3717 173393.2696 191117.7453 225414.3204 381218.3252 9492937.668 9405453.925 10180155.64 9416756.025 319167.3767 311450.8744 153542.4168 447590.0321 137868.0919 292220.4022 10809980.09 8743451.59 17396164.35 16157601.58 140772.3012 346888.3079 214029.1207 127682.7794 323657.4627 151917.1596 14436614.27 13972700.62 14953159.69 13778516.05 438721.4416 134461.3175 17519866.46 17519866.46 38218.14514 33272.13684 32046.93413 31192.24817
cis-7-Hexadecenoic acid 4535322.889 4662768.438 4387234.325 3505144.425 2113921.015 2215914.015 2992895.455 2130756.522 2909253.635 2548188.559 3114536.532 2663481.523 2459209.638 1911879.243 5198790.918 5244128.78 3126069.932 3052891.751 6634565.175 4132550.13 5815462.025 5428566.945 17244103.87 6445452.009 10975635.86 6464510.857 10271861.08 15379851 12746668.07 8433937.761 5871098.671 5207981.124 5585467.455 5901736.765 13529.9735 159633.0171 22857.93326 230333.0346
8-Amino-7-oxononanoic acid 6154669.205 6476221.89 6303715.427 5644378.463 3690092.189 3363087.851 2770116.047 3133621.384 5214016.419 4663547.139 3321857.094 3455261.707 12525907.81 9336507.613 2304294.938 2333642.913 6820717.179 4662150.516 12840330.62 11281070.95 9826738.208 9990344.343 17477491.39 17044066.32 5481606.926 3955158.702 2712572.449 2326639.886 9677059.084 11024657.11 4523912.284 4517558.59 4617237.899 4489066.499 33674.56822 49826.11214 331101.9127 358597.7564
Pivagabine 5995552.487 6315875.501 4120382.981 4857660.162 252627.7574 260351.8983 4943200.745 4715659.375 2069726.135 1878565.342 5066047.638 4889007.219 7553294.186 6073684.237 3978310.384 3906599.188 5838241.248 3569914.457 3781398.585 3611111.998 9762180.641 9936532.234 17445977.07 17033885.5 10223458.02 8942710.056 8650945.047 8377960.708 9840543.709 11225203.91 7787769.332 8055742.139 7758693.677 7882874.539 355464.0325 48790.13673 352913.9656 391437.033
2-Keto-glutaramic acid 11352368.84 5345637.083 5549156.783 6038448.464 7529517.417 6752024.739 3794078.427 5281043.426 6052002.975 6042606.697 8221553.691 6345566.523 8500431.359 6520102.068 11611086.3 4748724.612 11677089.41 16639366.88 7982193.099 5683356.506 4177195.882 598389.767 2621155.166 5223019.096 6230232.762 11774061.89 5083599.011 4176306.647 5109232.518 4186644.357 6954587.326 4317783.503 6357385.857 6189889.228 910447.8745 278262.0697 496697.2853 305788.3139
Leu-Leu 122761.5708 201931.4603 11110374.27 10653122.91 16896474.56 15342444.74 11437238.61 11629933.78 9049602.158 8755704.802 371832.2622 475064.2214 15145465.24 13726096.09 397370.4599 311702.2956 11867032.99 10629142.42 16113780 15618072.67 153105.3729 308918.7894 103855.7743 154768.4932 237750.609 159689.7955 16148778.99 16291794.94 14808435.82 13435655.2 171180.4146 480302.3797 17122682.47 17122682.47 41859.19773 34343.71406 33179.23964 33576.80285
IpA 564313.5204 528200.1157 80683.44671 98653.75642 1414019.425 1290264.68 80223.81875 92570.58811 476397.7105 388002.901 936264.6715 998156.5812 1678179.241 1497086.192 2983466.558 3065214.905 726475.5751 691634.307 3513528.206 3075037.282 5240234.452 5180158.514 17206130.77 16601789.23 15894996.24 12736890.43 13291184.9 12846497.25 10102960.16 8954488.693 6280220.637 6465336.874 6305576.294 6331019.93 135532.9144 44093.56633 44308.03758 50351.87326
(E)-p-coumaric acid 371276.0334 297865.9161 321969.9365 427955.2683 425483.6133 476215.7781 124429.4532 139107.6873 816949.8207 742251.4634 457920.1816 423795.8236 448405.8674 133573.4749 568542.7244 527025.9318 572920.8867 523723.8753 430939.6257 298385.862 1271498.503 1127522.767 10790761.63 10341031.03 1130015.654 862515.5454 16753629.19 16058697.41 1071476.673 1119614.04 3070344.349 2924023.11 2950548.837 3060010.674 326646.9152 266305.6978 283061.0446 266552.0911
Mono(2-ethylhexyl) phthalate (MEHP) 2573884.366 2465772.502 1203324.515 1072727.963 965118.8686 872024.4528 2399693.851 2208987.741 1511481.039 1147739.912 1619727.053 1167327.733 2344872.879 2092488.409 843493.0864 856555.2025 817075.7492 771223.2987 1195113.199 1214913.788 2827346.93 3099086.765 16220469.75 16630378.92 1742282.874 1462237.819 1895673.304 1771890.12 1629302.419 1445623.061 3284776.944 3523231.558 3564297.138 3267941.975 213901.3292 281752.5443 252467.7399 265306.0113
L-(-)-3-Phenyllactic acid 1989109.038 1990764.171 7048948.888 8182563.861 9245440.523 9134615.441 2986609.098 3119740.391 11042944.05 9691628.414 4590327.466 4419448.159 951548.9355 730891.7118 2469937.124 2249660.266 990642.6924 792830.7361 1905869.468 1833422.259 9663897.448 10096152.5 16611517.85 15813162.16 7597332.69 5631755.071 3822159.893 3337827.233 4740577.971 4460237.403 7559280.368 6919165.188 7493051.464 7365279.99 255372.2057 217116.8462 232418.3907 248059.4375
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 3066540.074 2698416.875 10277555.83 9921149.738 6732554.707 6268072.442 4026619.54 3838749.037 10088049.2 9756284.365 4661285.701 4784805.727 13348235.64 12069301.39 3844770.273 3360719.329 5569890.645 4536799.956 16497580.98 14881296.92 2897210.53 3040933.967 3850826.015 3761975.16 7058591.521 5260232.753 3452882.513 3289337.89 3914431.221 3282904.009 7105064.673 7367683.275 7371180.931 7097116.313 30454.74628 106857.2133 122827.71 131340.8935
Hexadecanedioic acid 10906925.67 11124665.49 7193867.662 7564003.221 8363886.254 8231574.533 5190681.527 5035404.034 7967626.847 6732914.921 5012554.923 5037132.102 3221626.531 2681943.102 7853391.021 7600579.414 6426014.663 4946154.902 16006275 14920408.08 5213074.469 5355037.829 6044887.994 6015744.092 6614413.152 4658922.75 6778311.719 6897141.06 5944341.219 5177548.833 8283391.703 8620056.815 8325261.599 8382314.778 121433.291 119382.7787 93240.64533 88099.26039
Myrmicacin 16049207.08 15710179.57 11429012.07 11038017.39 10161943.27 9983509.298 11408860.75 11789277.7 10561702.15 8946981.124 6993904.354 7820607.337 6938583.785 6826820.288 7945238.016 8208180.11 7688619.001 6534088.251 11538668.89 10389946.26 14103894.88 14059245.3 9807500.708 10380124.93 14883673.27 11788572.25 15784700.97 14754896.35 13392736.45 11572692.97 13665778.07 13700656.13 13140534.86 13850706.46 636162.4523 514996.3753 578922.5349 744392.7652
Decanoic acid 10682386.02 10344626.75 11422852.02 3531900.313 10661972.37 11137106.18 10527755.5 9423862.962 9874890.336 9144823.975 6814599.177 8702227.5 9249044.965 8764027.933 8966295.769 2668517.281 7574339.318 6675622.948 9264813.031 9169172.095 14622799.37 15192397.61 10555015.63 10506142.11 10111810.85 9021216.029 11380303.61 11394264.86 11447127.27 9552337.562 10084901.79 12195829.75 10717306.84 10565921.21 2234123.834 2544580.489 2432462.454 2578779.819
N-(1H-Pyrrol-2-ylcarbonyl)glycine 5309359.83 6809552.677 5647300.053 8480933.675 4396098.697 3801290.308 4332564.498 6289575.871 6858271.355 4795923.413 8862898.436 8406455.153 10124680.2 9537827.167 5229064.637 5868318.125 5504478.522 4018356.473 4260786.754 3424523.742 7516795.881 5042049.012 4359060.323 2326682.203 6166568.146 14863839.08 3686582.988 2774558.8 2944627.39 3738619.957 8261736.197 5562616.326 6155032.163 7661809.293 3112924.743 2707148.003 60956.78321 62774.15601
Bicyclo prostaglandin E2 5129653.159 4275706.64 6877053.442 8213268.497 8327521.929 7258536.247 3679502.965 3454445.537 6512442.158 5379712.673 13543372.92 14590954.68 10348435.41 9019813.202 2119783.979 1899671.549 8402899.811 6967038.984 4545595.716 3618037.53 5032477.556 4577631.042 2434348.212 2041561.644 3126203.909 2382432.256 4072764.789 3006840.869 5084204.787 4582207.413 7150107.991 7503220.824 8699439.153 6709415.694 73894.1258 69907.88289 71581.44037 78669.00276
sedoheptulose 1,7-bisphosphate 9147663.532 11573681.81 7840123.469 8043807.902 16962250.51 17921761.8 13245669.86 13992601.64 8572114.753 9978232.78 5519823.644 5849563.243 6518553.515 7735974.814 5027015.244 5254444.056 3664217.472 4117111.471 6636165.056 7925247.597 5419949.932 6004818.528 10511994.44 11595532.07 12888001.16 14676189.23 7516823.261 8644561.393 9129896.523 10278065.1 6754640.308 9609183.67 9444783.189 7648149.823 111135.2385 82643.9653 51129.78722 43627.9819
gamma-Glutamyl-N~5~-acetylornithine 9489693.85 12856152.45 9588056.475 9811757.044 11574733.91 9754145.683 8768298.6 9841525.612 11119416.72 10741658.05 7594058.101 9696769.508 8877697.308 10457676.39 11066828.98 7873080.201 10820035.46 9282553.116 9318348.718 10489077.69 8874087.144 10722376.85 12815449.19 11037960.02 10427516.5 9431642.362 13725662.43 13817619.24 13716100.75 10898432.75 9052822.678 14275009.95 9339539.713 10565936.41 82951.12862 85469.54721 88316.19356 90388.30578
2-Hydroxymyristic acid 12636515.74 12563569.33 10757593.47 10959609.32 11800648.92 11652513.68 9564303.352 9930128.574 11213476.47 9835136.828 6113493.116 6482150.819 6572058.962 5858243.495 8401721.051 9569826.144 9351352.657 7498631.927 10177370.49 8979315.506 7604158.696 7897785.149 12524228.37 12480814.09 13842277.14 11003631.49 13272922.76 13091918.45 11467267.58 9907918.582 13037383.28 14494985.93 14012440.37 13177951.74 118171.3259 187232.3964 199157.6764 160590.4951
mephenesin 5305537.534 5275068.427 738354.1939 844662.1249 972538.0898 798787.9014 1352115.748 1045318.395 1292003.812 948081.6586 1221748.609 1405157.251 2507487.629 1956049.48 3388717.737 3019222.205 1365197.605 1434607.796 2339942.631 2133070.592 4931323.424 4547194.743 13350325.46 14448262.68 10302441.1 7448490.61 8146805.369 8228155.434 3805678.395 3607314.065 4834167.339 5302396.038 5174119.171 4872554.296 632833.0547 41723.56127 582050.6538 271629.7122
MFCD12546417 677919.3588 651063.1288 3215406.842 2864801.048 1747042.005 1705529.189 961545.7594 969638.6611 1660962.403 1359970.366 493287.5208 568779.2137 256059.1343 228175.1057 1906773.345 1754738.829 543036.0826 293678.4181 264347.1973 210130.3388 4619682.789 5555875.831 5608746.201 5929911.885 6234068.526 4717912.257 14253997.5 13215459.28 3767375.603 3038709.471 3509877.894 3753068.092 3759348.164 3508949.954 56820.0912 50902.07599 49781.32719 48408.61268
furoic acid 4555885.99 3167225.506 3120154.503 5820638.008 7396491.448 7107944.794 14032885.6 13307626.68 2951051.448 4054154.445 2187278.102 4274963.266 10470460.55 7728805.24 11790997.26 11519177.26 4232328.425 3650457.551 2891091.691 4254665.202 3671591.819 3226191.082 3502532.648 3230324.298 5095051.829 2370276.03 2681301.998 4397782.877 4360427.365 3289612.57 4983675.051 4983354.721 5914549.209 4768657.521 50906.03485 39919.22244 34363.16047 40923.56809
DL-Mevalonic acid 1223865.581 1106428.12 1327001.741 6081489.242 1248131.573 1226075.446 5313235.493 5120454.477 3368052.882 952422.4719 5064236.232 4017992.924 2886996.565 3601194.104 1596739.582 2033930.896 1928373.829 2457298.154 1691900.268 3348599.388 969475.0233 4701978.885 7246010.796 13900868.2 3042567.247 9056023.41 4194840.187 4778736.612 4199518.805 147396.95 3412968.868 3539830.309 2659910.714 3689128.114 259820.1733 62660.53586 58189.18663 267743.7621
Aceglutamide 9664783.14 8483912.333 7144684.421 6309178.411 6226832.181 4971217.65 12086244.89 13027408.02 13313438.86 15144467.86 3935958.268 4445805.699 2867479.344 3940194.251 4996228.262 5624616.673 8410826.678 8822315.249 12098557.5 14799671.63 9380026.823 6412445.853 10082643.41 9842125.741 7001637.365 8444521.024 12758711.8 10884202.11 8533677.617 8671903.835 9642682.29 8884928.902 11285928.07 8747710.287 172742.8012 146899.6994 179049.853 187433.7007
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 3907915.583 4405951.705 2226027.868 2164602.218 2413844.424 3703367.623 4031600.191 4338057.533 3707208.323 2466970.844 2937339.404 3817374.73 13987637.57 5012167.101 6259221.425 6229336.586 9035885.43 4471126.38 4246663.84 3257253.701 3199756.632 3462456.126 11638301.99 8189653.982 8302456.633 6691376.863 7336900.664 6697291.282 4613061.005 3862928.238 9194015.359 10205648.16 8803406.479 9663286.098 121312.2394 95312.91765 104221.2209 98053.27114
Pro-Glu 6543965.712 8043957.75 6695497.619 5106277.999 8683769.771 8562434.907 506461.6408 5307255.037 472393.0262 5162044.836 2173875.646 2660757.789 6249832.602 6369497.554 3322832.04 2500824.993 5457372.498 5906795.45 1222092.399 4992828.461 8115863.678 9441999.703 11180907.78 11874298.84 13593215.28 12186040.92 7983105.227 10870307.63 496434.6783 9754642.033 8298927.606 7947531.259 6886492.974 8488974.63 97622.92603 80731.61973 66717.6473 57478.81238
MFCD00137562 6030632.176 6348396.332 6314481.67 6248030.028 6733065.278 6084315.654 6064352.579 5452474.854 5369401.192 4593064.705 7207873.091 6396009.586 7774421.577 7038961.967 6354788.039 5605156.16 4796949.011 3354487.675 8893022.534 7212886.3 12370967.98 13594215.3 8120607.551 7414820.813 7870223.574 5890853.202 7763354.91 7114389.29 8927965.656 7839541.986 7035674.089 8890727.169 7988016.666 7347078.89 32784.82038 46342.06807 31669.77973 25646.27916
D-Xylonic acid 8686009.377 9495813.448 13862749.08 7547720.58 8727023.591 6275642.384 5202290.136 12762565.19 3589749.188 5728713.587 8796290.206 4760266.755 8065035.919 9634383.411 7945221.865 8876994.119 6485192.52 7782184.21 1036148.301 5501823.23 8663769.469 6242765.597 9518025.081 5580304.212 11682807.27 9713205.239 4400204.264 7310611.926 5592774.765 7177345.618 6886690.271 9560209.307 8111087.311 7698035.588 168555.1066 127244.4375 164543.0122 202752.771
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate 8189245.912 7411152.326 12532689.13 12203624.78 1358821.91 1239658.81 1117576.02 1182157.793 718560.6852 738177.8083 8996391.279 9004198.789 637105.0832 555600.1755 3346357.305 3294846.201 6388783.333 5124345.757 1268935.005 1269901.425 13064452.54 10704544.21 5604284.656 5663719.131 7387464.4 6054465.878 10247254.79 10228248.5 6776465.322 6345079.412 5389477.24 5441298.966 5752751.283 5276985.644 33770.15755 32527.01927 99080.20862 176486.4468
Guanine 7882284.451 7658707.211 8157626.315 8045116.315 10020244.76 9622748.17 6423011.148 6118943.711 6728372.333 6357541.686 9152485.327 9183585.886 8755350.406 7003722.235 11030416.92 8403114.812 12042522.56 10506804.14 4848968.775 5339455.023 8245366.226 8949391.603 8883903.449 8573792.2 10051586.15 1273741.508 9139361.319 8569920.813 6888239.155 8268129.938 6669815.484 10268581.82 7590712.273 7758297.841 107647.0768 116510.8466 130337.5743 70823.12782
1-nonanoic acid 13659660.97 13959286.69 180905.8395 520965.2556 2233090.234 1989022.203 9244027.038 10131926.34 2898531.076 2210307.237 727725.7114 709741.0787 2611917.981 2466428.375 3875023.024 3721512.299 2628677.387 95612.68814 6655146.652 5468658.729 8968093.728 9474162.64 10909736.79 11663285.72 4385963.359 3712161.507 10399521.81 10069893.28 1735184.87 1395474.122 5289029.407 5155984.59 5009777.095 5317613.419 61306.61745 2939880.626 2879440.02 2629983.813
Glycyl-L-leucine 3910316.489 3633679.981 3535426.069 2895132.242 7621985.623 5672878.79 2998719.343 3991604.399 1636245.347 213736.3734 8255322.367 8829348.261 183003.6982 162768.2399 12470953.22 10898725.25 4919130.862 212202.8354 609587.9136 206812.3348 4911597.184 3554669.767 994543.9193 252749.1536 277037.3597 267572.9776 3161060.556 1014954.916 942792.9867 276618.0159 5848015.974 7109924.061 5865665.143 3229423.313 62199.35758 63746.0158 52866.82397 51905.95749
5-[({(2R,4S,5R)-5-[1-Methyl-3-(2-thienyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-5-oxopentanoic acid 110541.9248 91193.94994 128385.2802 558576.1204 125401.1144 68787.68677 161145.703 71984.94585 126929.1938 102416.9788 113913.4549 101749.1564 264527.404 183302.4806 110225.6192 74234.63131 189956.6405 101552.2034 138586.112 81363.36977 3400778.55 12461512.71 6141327.948 6239853.091 2424104.971 1768440.489 4099740.446 4089495.834 8243000.879 6349354.104 2035350.819 2232263.626 2035000.329 191641.7766 58150.82386 69872.77291 137058.1469 217378.0466
cis-5,8,11,14,17-Eicosapentaenoic acid 281811.7664 250000.0975 994163.9414 914881.0835 3183534.15 2871961.803 66871.23401 64471.25987 2469361.817 2239107.118 11823829.87 12126836.45 1139477.107 1064074.658 209008.061 191926.4469 612602.4506 512725.9656 189955.9982 163049.0713 67866.85329 81161.57832 66301.87058 69296.82536 71619.36851 61136.36692 70297.81296 70263.88343 83566.78498 82786.1704 1806504.35 2023541.211 1854663.291 1860611.197 63929.51944 40602.92542 41692.30127 46305.32766
1-(4-Hydroxy-3,5-dimethoxyphenyl)-1,2,3-propanetriol 9995435.638 10582597.02 5263411.276 5354054.659 5999922.277 5896144.569 1899797.023 2010911.61 2363119.624 1843322.699 412686.7023 79202.34805 853434.9095 533452.7644 3194168.717 3012816.988 6201438.612 4945385.18 86176.373 102424.0237 5523028.643 5399101.685 4343411.511 4309120.637 6255549.307 4589003.897 6655725.497 6265057.696 1964319.382 2558414.349 4612752.146 4748591.006 4029077.133 4913888.369 252333.4232 218930.0838 315524.1507 30908.33715
Acamprosate 4115812.437 4621914.275 3650014.116 3763094.814 2679934.085 2397114.228 1669713.489 1693251.517 12035492.62 10985277.3 2048027.872 2146037.185 2813841.278 2434632.37 1125654.566 1013891.176 80954.04479 736583.0232 395253.0236 877005.4167 6242100.187 6435351.792 9646085.041 8606927.199 3663782.035 2612385.03 9225073.502 8662176.217 4338489.747 4004854.956 6076710.055 5987394.272 6126376.976 6030440.944 72825.95387 67053.32726 87473.34397 58692.28191
(2R,3S)-3-isopropylmalic acid 16872060.05 16926383.15 6204683.689 5967271.107 4830780.518 5077629.849 6199190.284 9550950.205 1303178.071 2094456.679 4180478.551 4348383.613 7336263.581 6347066.032 3194301.372 3877980.518 2116432.395 3817976.74 4846187.749 5238938.231 11216168.08 8315946.493 11787747.8 12247296.23 11619883.33 10997580.01 5459333.927 4713938.558 6062937.696 5602183.809 4320977.937 5513954.231 4817429.684 4752187.229 1255414.65 923719.0477 58105.55041 47826.92446
Traumatic Acid 3215786.345 4199936.709 2503353.741 3504123.613 1950308.344 2213771.783 3690067.346 5513696.915 2143427.681 2531198.563 3331629.946 5914599.297 3305400.496 4708900.436 1879076.587 2759502.541 2318992.557 2229443.299 1390137.819 2026072.051 6269456.896 7182642.487 5439096.263 6486481.368 7842771.598 5809548.605 5359477.144 6344123.216 6360033.814 5391645.862 11308118.29 10052983.17 11421393.83 10816734.8 1001042.41 1587579.042 2102835.243 2415486.366
Leu-Val 7511159.737 7459791.647 8105803.207 8261272.212 9816240.512 9398485.929 5213759.397 5358275.469 70916.4799 84854.9352 11921568.16 11768842.17 9038763.612 7862481.302 11601532.89 11519255.89 7474492.887 86955.55805 78836.43194 161930.4857 7848800.975 7747683.49 6215070.175 5898409.238 6484787.067 5282977.565 7039172.486 6818892.262 7694171.47 7045423.833 9614462.162 9213826.186 9591283.248 81549.60791 49051.02385 40924.32045 37164.06859 34426.65472
Glycylglutamic acid 6065419.071 7005433.54 2730034.924 3587889.362 7368574.505 6832574.424 7141188.248 7775386.621 6508681.684 4724081.859 4614812.716 5775865.644 1130026.096 4097237.056 5084568.034 4641833.232 11359614.17 12664631.71 10962686.18 6371195.08 10367842.02 9814529.884 10313392.69 5637310.612 11175571.36 9862068.947 4925238.581 675471.8893 1206373.246 7347129.176 3780340.525 3012303 3801720.942 569646.8569 367636.6433 564729.0714 794930.8532 938047.0341
asp-ile 5302195.563 5606607.554 6055231 6186215.911 7147958.707 8344754.995 7912143.79 7643930.146 5821631.486 5520179.305 6555400.455 6238805.064 6077789.633 6118930.533 6858747.865 6094390.849 10481673.06 9390116.011 6484317.286 5537880.122 5835333.246 5845945.547 10539631.4 10210025.86 8453790.738 11730942.75 8356250.231 7815570.581 6522406.233 6609868.578 9342837.918 8279618.58 8511716.097 9290221.575 75264.98936 195080.6796 203729.8369 278129.1985
Myristic acid 8946792.59 7651082.45 10309827.09 8621140.282 7228061.166 4392375.957 7554038.866 5857242.414 8057959.627 7136072.988 3484160.625 5723074.605 4211187.67 4830048.628 5741981.735 5934095.408 3886107.017 4565410.585 9053536.429 6674425.251 6895346.555 6240138.116 6630301.199 6076384.492 7590412.913 5842979.584 8933794.587 7970688.301 7471200.743 5054591.159 7729067.98 11645898.31 8451017.093 8793048.603 252159.286 262668.9944 257632.5602 255991.9479
Pinolenic acid 7670667.293 6611349.566 8670308.176 8687824.286 10722496.99 8408584.57 8100550.904 6643754.904 8793566.261 5543549.819 6264726.094 6209981.418 4662273.494 4525644.203 7900383.511 8543616.036 7338496.389 5252326.212 6485141.701 4419185.474 5119194.026 5477429.032 6293575.51 6208350.211 6798952.45 5952749.081 7231081.745 7699371.362 12017190.53 10227371.83 8630601.069 10460581.29 9865782.953 8730599.737 14727.9508 14517.93336 14781.36203 14864.78438
20-hydroxy Leukotriene B4 7095720.297 6743426.481 6071559.744 6600642.748 11467735.43 11328511.63 4302081.875 4688457.866 7369601.891 6983291.535 1592343.547 1306058.51 1679372.313 1485593.54 1574851.293 1952977.756 4463115.762 2594520.359 7648027.069 7694986.933 1363251.271 1348634.325 2399065.815 1893813.207 1898812.108 2648578.957 3294833.964 4271552.882 1315568.5 1534172.021 4582411.046 4013441.245 4081629.544 4526197.792 63234.94501 45896.61037 48062.00509 49856.98201
phe-thr 7442353.382 6852071.135 6053240.388 6163868.161 8855410.403 9528672.117 5873101.256 5067852.869 5909662.709 4633756.423 10131452.65 10523833.54 7737615.279 6534474.407 11063377.98 9764772.126 9877816.21 6956847.983 8346907.372 8333090.661 8587705.363 7470671.717 6944755.283 6955190.713 6417488.47 5540997.677 9292086.643 8931619.946 6518707.047 7432107.97 9926173.447 9811454.256 9333636.942 10065477.86 117842.3066 75494.16861 114426.8912 66484.20328
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 7559685.406 7102233.396 2704428.318 2533442.898 6396632.115 5446835.978 9304203.535 10587391.77 5493919.777 5921669.5 7330192.227 9232485.453 8642256.632 7949540.178 4396990.616 4281289.52 3369974.46 3163215.659 2303152.574 2270435.035 3154566.255 3043805.093 3234674.499 3259269.018 10788626.87 8377015.118 7785568.218 7948945.597 7260423.588 6059102.551 7599721.506 7613846.204 9085739.369 7119883.873 669017.0464 411587.5263 661150.6373 802157.0267
3-Methylazelaic acid 1867146.743 2367114.448 1030573.552 1108751.732 1331146.444 1929654.729 1037671.16 1028638.96 734279.203 681475.9028 764410.8199 921169.8387 475054.7224 553128.6962 872798.738 1129358.325 1139149.926 862490.1197 1328865.02 1235979.215 9698861.945 10915396.79 3077585.079 2582391.689 5186016.873 4217897.581 7750007.667 8213104.698 7572810.569 6631210.087 2532250.593 3731481.869 2330153.174 3015908.02 449134.5315 28222.25323 28225.03417 477903.177
cis-4-Octenedioic acid 6512866.216 6423037.957 1369850.389 1578051.881 3553614.623 3419376.952 3564457.237 3517730.321 679101.7702 499064.1032 3302416.986 3218407.303 2380123.651 2408588.864 1583286.916 1574427.228 2159893.181 1723968.679 8440657.478 9169985.066 4799386.094 4533695.056 3336889.509 3354910.832 2764542.823 2435511.597 1780111.426 1837880.399 2591423.921 2493446.859 4977392.869 3789258.398 3276606.558 4914611.067 1238567.872 1322698.536 1317922.539 1195262.061
(10S)-Juvenile hormone III diol 1309643.628 1600273.175 978639.8143 1033915.677 1467883.839 967731.5772 911012.0623 931316.0159 1148659.125 1099801.693 1360743.552 1457995.867 620533.5958 483792.2369 2280181.162 2187850.593 2168152.729 1867323.702 9867836.414 8257560.651 2056020.401 2134195.784 1235310.073 1364187.745 3727133.633 2763041.656 1856486.981 1732191.974 1979454.792 1768152.462 2440621.306 2506371.119 2298230.67 2509373.137 70544.22128 140274.7116 187331.4604 210327.5798
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 5229177.629 6097485.119 6201723.865 6332878.018 6484039.183 5959662.147 5519516.201 5605927.729 10276130.33 9407101.839 2731262.082 2525185.028 290900.6852 279848.9609 4397619.948 4572687.778 5029191.967 4193772.918 6630708.919 5646006.103 3019022.139 3219298.847 4747373.723 4704748.021 3583369.83 346634.0436 3737248.951 3187181.5 4402788.909 3616996.521 5578906.712 5503949.201 6172160.752 5338519.044 133418.8363 176107.0658 93885.53904 127779.6951
2'-deoxymugineic acid 9659074.454 9252054.229 5169739.832 5706275.803 7504882.736 7213378.92 6072014.331 5208024.041 4920821.002 3812828.962 4735812.048 5023416.281 457779.8871 338870.2423 5903601.843 4982428.093 5858617.035 3237497.436 5863231.741 5221044.573 3394196.254 4019329.229 8536325.171 7257383.407 7360539.836 293700.8641 6265982.563 6770867.023 6849758.6 5474314.676 8758555.484 8805056.031 9059005.668 8671404.902 56990.79441 65934.74482 48173.4226 79310.29712
Propylparaben 1933176.7 2014226.922 373279.1011 161371.5077 112075.4105 123762.1539 231455.916 220442.063 284803.0427 319260.3557 285323.6969 385479.2757 379011.5131 466661.7549 480807.1354 671536.8707 274696.8744 342711.4085 258363.4189 304097.0489 10191216.69 9372130.275 490510.5566 692575.2457 467948.756 379451.3438 1814497.692 3355713.074 443214.5916 276128.3126 361649.0514 459386.9376 585198.8885 349309.5061 1762373.8 5009575.621 5009340.815 4472052.595
Azelaic acid 8382836.951 6909531.202 3800003.853 3784845.155 297385.4938 426697.3296 2604823.397 3492053.437 1797331.671 1734986.494 4517264.025 4506114.676 4780394.566 4559356.39 2920094.872 2913479.145 2601820.934 2239157.276 3381988.425 2425140.411 4569630.56 4708515.884 8730721.421 9751656.555 9101744.568 5028614.357 5735603.46 4684648.611 8356968.366 5726382.01 6469068.48 5746751.634 5465541.406 6478630.181 37130.51214 833924.8694 795292.8288 858533.5791
val-phe 4630979.559 4695216.625 4077337.253 4040037.979 6249822.228 6471141.453 3568366.616 3656992.001 4709438.076 4224067.91 8820024.101 8561603.694 7164185.941 6218770.737 9672809.659 9001343.863 5505204.383 4614349.357 6308296.83 5753097.203 5817724.925 6044189.122 5049957.638 4793093.771 5263119.709 4133819.287 5909054.061 5531531.207 5873648.493 5443680.873 7190201.115 7221187.71 7061717.424 7243122.665 88372.64429 30754.05954 29720.99226 113317.5712
Isobutyric acid 6190389.537 6482846.993 4877660.513 3520327.932 3746415.47 3222887.226 4632480.176 5023254.485 4433897.102 3389868.69 752167.6341 666028.0678 2077471.751 1776446.47 3953162.393 6693593.216 2674444.878 1825061.235 3947165.71 2098766.853 6504228.828 6330787.541 6036448.427 5021094.174 9630971.739 3467979.639 8263547.871 8222928.684 3819709.015 2847421.085 4290326.457 4367012.222 1698718.458 4379749.752 420119.3922 71929.54459 522650.9344 505157.8653
pentahomomethionine 5438806.969 5687681.007 160164.1693 156497.5699 131508.4189 167675.3087 3950211.321 3816291.404 162138.0658 153641.3783 189500.4056 196733.9875 3558406.684 274523.3224 174324.4852 274197.6915 233007.1323 192890.0779 9938518.109 9000526.489 5416954.855 4710651.443 2888451.703 2935969.657 2260404.225 1836085.054 2757195.555 2950703.547 3966488.802 3692203.398 3568400.56 3830882.386 3186051.742 3788861.256 64465.91199 54046.54115 59848.40617 67024.46876
octenedioic acid 6547074.645 6454992.28 3534596.162 3626061.514 6921002.577 6103733.707 2895301.101 2540179.222 2032131.849 1602471.554 4700651.278 4959942.365 3734806.771 3342169.377 2626026.311 2668260.779 2546472.802 2097129.426 8412600.649 4365986.885 2792670.14 2606211.212 2871605.222 2980912.789 4044817.023 3175242.675 2647584.416 2463029.075 2061891.903 1878709.068 4782215.055 4216851.108 3340956.328 4894051.38 1550860.304 36337.46367 1397982.246 1334737.607
Lauric acid 8305896.057 8115878.459 7200569.282 7140933.677 8070527.077 7478966.264 7867800.772 7722374.761 7894530.85 7217732.237 7514923.085 6696908.507 6679758.119 6729229.518 8001462.928 7469373.442 7241957.486 6041274.631 7460505.524 6687362.035 8158600.059 7995579.374 9078437.055 8545694.077 8213653.029 6240528.143 8502558.867 8123585.268 7767893.273 7127349.699 8194077.977 9511301.764 8239589.513 8620710.671 4460124.828 3816252.721 3331868.15 3658611.263
8-Iso-15-keto-prostaglandin-F2ß 436315.2626 299373.4823 254465.3965 378941.9747 340323.8804 237595.6317 324843.5854 317109.1693 237258.9764 300442.287 683885.0556 792789.5732 575453.6509 496028.308 603920.1261 536526.3148 342542.1764 282911.7098 263833.3521 415643.684 9449788.53 9065152.085 4450095.758 5077129.234 4510614.922 3182863.935 4403294.021 4280199.856 7068335.62 5597668.093 1928112.806 1989319.887 1721434.729 2015160.261 117642.9697 102222.7023 89822.02716 96724.44111
3,4-Dimethylbenzoic acid 5186745.869 5253699.199 7282228.143 8214394.245 5072084.306 6052244.602 6401230.075 6987299.601 7434321.138 6588780.203 2719230.462 2263353.944 5539515.084 3469785.882 1968857.423 1571904.593 4770987.603 4210673.591 9386349.695 8603639.21 7756785.709 7925579.945 8067799.772 5897719.826 3004320.298 3657701.118 4422481.05 3857589.958 6953871.72 5255853.164 5902086.076 5567480.872 6585093.365 5560193.7 559844.7182 620036.5417 683901.5086 552348.4675
L-gamma-Glutamyl-L-leucine 1410975.972 1447782.956 1749490.887 111943.2046 131458.9511 2195589.09 3354707.184 3391792.854 2622635.449 2926701.136 7886568.184 7204601.124 125588.7519 145631.7723 8293458.214 8317404.024 6306791.011 130177.7894 5009254.698 6178014.523 109408.6552 98459.25082 3086272.909 3104930.014 6771935.509 105279.7898 2298066.733 2090767.298 2056422.641 2330181.985 4568318.57 5283491.288 5670942.675 4250679.075 48482.59771 51259.57913 67657.18733 88038.12308
(+)-Riboflavin 7008252.509 6908790.254 4828078.504 4723418.948 4808525.248 4657553.314 4980159.158 4792130.141 5428810.852 4635264.744 6060317.649 6079700.428 6193901.311 5389023.03 7555514.456 6933859.152 9409206.111 7058384.501 7670321.972 7027145.639 3669985.151 3569371.287 5673191.905 5374902.865 6151008.744 4722594.432 4386960.579 4327362.944 4843079.624 4309873.79 6880122.615 6635562.131 6926072.173 6786323.563 61915.67818 60533.81444 82087.27782 86818.39552
Prostaglandin K1 733750.2816 787105.4266 813164.6305 743065.4654 1035735.591 738608.4825 414814.5257 491824.8744 673667.7563 548436.5134 336740.9847 411148.1588 915005.971 728922.8773 603601.9901 498699.0309 390262.7241 319835.4212 6846044.3 6046529.261 4697561.41 4576698.472 9020167.477 8750873.989 5797550.615 4515477.601 6257318.623 6180896.904 7469211.131 6521191.357 3726520.041 3967753.992 3857599.373 3759126.192 52697.08081 41183.53855 44971.16153 50741.04872
7-Mercaptoheptanoylthreonine 103172.3332 249499.738 245721.5789 220418.914 220313.1257 195782.0086 213464.9303 276337.7062 350244.319 208614.7973 83221.37395 139758.9085 147958.3204 125526.0463 150034.1955 106909.9457 314934.2254 55398.35896 271052.5564 269787.4651 218241.1297 132064.5293 5157521.321 5119134.564 9026239.632 7065810.172 3673185.901 3437717.035 182867.6794 230476.8539 2054855.662 1964639.048 1751993.685 2126313.923 189813.6787 116354.3099 121263.8929 187280.7822
2-Aminooctanedioic acid 6426331.355 6683753.218 6057285.093 6024695.559 9003868.501 8412413.662 7650368.184 8068867.281 7946929.008 6568245.327 3944532.424 4055541.522 3861488.102 3065835.983 5503533.411 5579569.519 4627194.516 3947222.916 6308070.899 6073988.286 3726037.213 3960486.073 6770938.378 6340952.877 5485954.412 4176777.747 4925024.116 4648805.065 5450820.867 4532501.255 7239515.647 7788576.534 7037829.246 7490844.201 50585.34097 32197.64283 32780.96122 32540.70658
1,3-Dihydroxy-2-propanyl (6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoate 110585.086 74073.22624 744712.1565 772070.8059 2204409.98 2070412.416 64269.93467 87281.00595 549090.7931 474238.2905 8204299.983 8683206.663 5140197.96 4346290.25 125206.9295 88557.46641 526488.0481 386428.8615 702665.818 641633.1171 59544.52837 62056.34366 68192.52836 75838.98127 79869.80104 67226.94547 65117.80659 69208.75848 70168.37528 68923.50455 1467837.32 1541249.461 1531336.461 1470131.133 49716.02937 41217.11785 44507.35413 47695.7774
Methyl 3-hydroxyhexanoate 5001945.716 4770297.339 6095432.652 5941227.584 7042833.096 7290570.836 6117186.874 6189821.83 7127082.371 5675140.042 5656576.234 4883300.749 5638737.384 5096605.86 4858238.043 4462230.768 4297648.337 4348471.541 5425498.374 3585708.868 7476532.511 7379797.29 7270952.803 7215822.525 6144379.728 5826526.527 8801249.528 6948569.463 7395328.77 6839264.924 5981401.996 5682548.026 5518683.091 6037359.881 2044818.816 2019862.556 2214207.339 1902316.176
3-Hydroxyoctanoic acid 4420848.785 4581975.757 522393.6343 410719.377 1229437.229 1184949.223 4483522.555 4721861.075 3429188.875 3206562.656 658598.7538 640028.1171 1699106.755 1587962.298 4245196.177 3616679.046 815178.193 625110.4549 6409915.077 4659644.844 6188102.766 5521192.949 5992317.386 6642042.938 7896697.37 5155733.226 9834972.617 9803743.386 2301682.898 2289082.138 4621545.89 5345958.672 4150092.489 5039823.876 542678.5325 34709.41064 881487.5697 1165464.209
RH0365500 345109.0661 328904.4015 7215532.926 7494461.714 376028.0266 405292.0283 142246.8372 168362.1844 8504145.152 7383688.355 276278.6188 262812.9542 215409.5493 302535.0279 183021.7193 174672.5729 255475.5719 166037.9012 246529.7968 277778.9758 99278.43108 106316.995 91113.70463 97348.92644 112472.2415 87661.05711 150624.5056 135519.8745 94095.08536 75722.08263 981420.4138 976952.3985 1042839.949 960096.8835 42844.78442 31949.59387 34359.29591 37900.17633
Threonylleucine 5402609.622 6130011.651 6275368.982 6340265.741 6190566.354 6068330.034 3069672.138 3175414.842 5919924.123 2871914.96 6532096.791 6714086.382 6280627.647 3704822.523 6881086.699 7262490.487 4063126.591 2952686.602 4580941.622 3849694.692 8154677.858 8652311.034 4313276.812 3690418.843 4960031.961 3631555.124 5288738.408 4579425.251 7086941.551 5078014.431 6698186.461 6283000.705 5675593.276 6827444.771 65379.97737 57702.39207 48403.42197 46191.68957
8-(4-Sulfophenyl) octanoic acid 6434489.251 6470757.626 2092162.265 1406304.468 6149356.677 6249483.827 1364527.225 1740739.923 4827725.004 3988675.017 2016014.473 2189984.377 341692.9382 562935.7544 2640343.418 2415382.969 1676307.824 1527625.964 8743158.397 7696279.248 893792.7463 1400958.527 845648.7916 1186017.604 3113077.21 2186557.61 1147145.996 1272128.494 3512793.115 3433793.704 4517425.847 4803596.981 4471538.247 4625305.049 53004.14611 45380.22864 47647.83629 51647.77758
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 4090964.066 3642407.378 5670120.463 5129197.109 3839880.604 3435039.008 7631467.194 6658833.105 5633101.6 4207400.722 9104819.446 9174391.114 534360.9281 359278.6187 8224331.455 7300452.145 6703423.678 4972361.059 7490576.768 5659203.316 4032542.226 4468347.851 3393021.751 4595713.095 4017722.982 229039.7322 4645201.696 4459053.043 3896912.189 3627643.832 5969403.685 5604043.777 4899613.869 6111211.023 69355.81327 55327.05869 184381.9578 160436.1317
Thromboxane B2 2831545.582 3079476.224 3328913.941 3224390.046 3096232.636 2841751.674 6290514.992 6618902.202 6674583.977 8377282.032 2047544.546 1909525.911 1148996.191 1200269.665 2834779.507 3561418.23 2139258.163 1921994.128 7674158.693 4921577.279 373342.2923 703636.7697 1624317.323 1420628.761 1408924.277 1084823.522 1314415.439 1599194.646 1948363.574 1978445.874 3166789.021 4630504.364 3745467.759 3443047.587 112311.7071 105813.1203 84341.43071 96148.68324
Gly-Phe 3365314.646 3421608.229 3387097.883 3390037.472 6578542.401 6204043.494 3536593.472 4157992.47 4880599.078 4165897.84 6911491.67 6995842.52 5444854.493 5140710.613 8122684.265 7935139.004 6784862.932 5761812.453 6284472.483 5819919.458 5727355.07 5780106.747 3661917.158 3581175.425 3727271.688 3197284.578 3932906.25 3705511.224 4012025.719 3810614.606 5464100.714 5660406.31 5718615.741 5433386.463 79339.57087 74356.91341 55890.70799 57490.83851
N-Tridecanoylglycine 83644.56963 84246.60048 115269.4212 98521.20415 185804.4762 168839.9274 160640.4341 100572.4945 264339.374 380812.2562 506906.4493 410322.3291 774843.9531 445754.5034 1365343.507 1195470.69 696981.1166 566686.8757 1462280.45 1168382.317 8037252.114 8159754.516 402667.2966 414869.5279 421050.5821 262605.3302 272016.2465 298154.3873 798219.229 407868.6198 4118485.321 4279486.659 3971012.067 4221395.002 69192.7857 71759.51199 72481.49244 75314.09302
thr-tyr 5883208.15 6965087.383 4152993.363 4040654.866 8577654.805 7993416.09 3407838.507 3624520.927 2745072.846 3500659.764 3914870.113 3940479.852 5888881.377 3511941.172 5508310.046 7793310.462 3170763.981 3538110.222 3014941.827 3752095.545 7696014.642 6406559.344 3578375.123 4534397.279 4507820.255 5753676.819 5304894.966 4369095.009 6491216.425 6558927.049 6555232.013 4688636.559 5869897.065 6064699.914 98053.93435 69881.98451 43263.1655 40502.71874
NP-008309 6408303.051 6089851.227 5694344.637 5816701.82 7933708.603 7055922.011 5941628.54 5936194.274 7049353.635 6171121.103 3984466.663 3846679.059 3585674.802 3092097.691 5504210.53 5279538.88 2743643.211 2311088.408 5585830.352 4718313.088 4510563.08 4487485.165 6764363.065 6835801.968 7220592.992 5300705.523 6330445.668 6003690.652 6038228.002 5295604.879 5469686.565 5688558.365 5291023.178 5602699.314 30675.95741 37073.33314 44712.30447 45446.83617
Aspirin 651767.2857 630747.4619 2970662.281 2719985.462 626112.2915 486820.1982 606001.6438 620488.1584 670218.0774 740832.5359 184878.6051 159050.5832 281393.7797 294543.2917 6090537.809 6338563.484 3217843.342 2586919.831 8082038.713 7260957.583 1095439.641 848884.3074 1993142.523 1877266.175 872492.7503 650510.8743 1457379.838 1290784.998 538443.8955 566649.85 1684830.716 1894343.165 1765046.892 1726162.68 48412.52051 337263.4272 280732.1363 60417.12663
Hexanoylglycine 2094608.772 1986251.614 7296771.471 6526293.478 2355398.098 2379539.297 1896327.842 1960589.52 3310397.166 2829235.871 1207859.531 1293870.427 1255831.165 1138117.714 2027614.542 1889780.368 2147967.322 1977064.163 4557639.312 4522677.563 5480451.231 5732249.111 3217122.534 3434092.05 3516579.347 2928697.118 7951715.085 7462243.813 8224908.335 7757921.04 4072765.24 3706429.151 3640485.709 4123443.03 315953.9283 358819.1727 405492.4898 434105.2431
N-(2-Cyanoethyl)-L-glutamine 5768872.532 5161107.209 6232442.422 6440313.765 4335353.76 4740212.088 4313880.673 5126857.445 5054761.188 5518134.819 3363038.925 3167089.887 2101701.291 2083090.372 4189522.987 4127613.856 6259548.334 5957130.004 8235457.6 7034882.726 3141570.478 2664222.417 4747043.81 4130711.046 4794330.447 3471303.24 4962771.398 4781378.569 4958081.291 4549500.403 5250090.897 4999340.136 5892294.48 4929729.017 73076.88587 80906.26312 75533.54425 84049.37733
12-Hydroxydodecanoic acid 5921556.565 6342208.105 7481857.13 6547366.147 4957469.101 4763230.677 5761852.181 5632391.911 6433848.677 5889620.228 3660396.984 4400338.707 5757911.962 5563289.755 5318834.95 5196507.493 5000309.816 3887652.288 5976783.008 5507297.638 7479342.278 7488774.272 6475433.951 5770721.789 7436230.264 5842103.24 7618958.788 6221909.717 6591079.537 5469093.67 6806328.784 7270670.143 7438239.991 6730859.427 263248.2844 282859.4276 330592.9516 376959.3168
2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile 673850.104 2796824.765 533654.306 3424097.261 379379.9138 2410657.895 662611.7198 2589091.721 406998.1963 2123901.032 468740.4243 3076706.355 426771.9453 2865257.64 702069.0145 4395173.172 364242.103 2808799.058 369901.0404 2268409.923 537922.5921 2685142.487 644365.1536 3577296.157 438105.337 2043315.588 581435.1146 4004106.532 393391.3412 2499359.928 5823529.298 7916332.549 6761826.236 6311007.359 488594.7537 444234.1837 327699.7467 331856.3609
2,3,4,5-Tetrahydroxypentanal 2656913.357 2753440.729 1447392.44 1439314.244 2553394.048 2724750.503 681352.5191 1290276.93 581191.8872 688001.7556 1366586.207 1577586.698 8432297.561 7148282.266 1220400.138 1572588.971 1565427.785 1318602.389 2596617.132 2364223.053 2296579.407 1900903.918 3910646.195 3649577.214 4786970.373 3153531.279 1970425.942 2247498.016 1917449.723 1547813.384 2039181.82 2021722.65 2366279.086 1949374.662 85176.66277 72349.49527 119411.6761 113622.319
gln-phe 3204814.323 2997117.465 2564811.986 2484780.357 5090821.681 4901303.437 2881390.491 3424840.695 3459900.453 3004780.164 7035830.648 6473618.221 4517680.585 3799446.104 7007617.898 6733846.954 6361092.526 3247608.74 3831151.847 4440470.947 7047721.053 5349315.029 2904051.08 2894664.977 3571869.905 3056675.897 3389976.884 2508804.84 2273072.577 3612395.526 5176344.789 5087845.849 5999079.279 4818371.89 53827.27124 51840.0863 53209.31002 59047.084
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose 1876839.31 1823369.75 3481064.545 3463095.127 2024054.628 2585820.214 3099455.852 4059597.179 2901183.474 2849391.735 4616125.311 4476650.83 5989740.175 8400594.009 3541361.288 3515742.959 2916133.365 2879799.658 3847519.829 3968719.93 3259634.687 3193375.437 3395682.769 6338616.049 5086469.207 4619571.689 2224678.025 2369979.123 2141871.495 2236343.385 2468834.547 2323011.526 2300391.117 2456720.272 200467.8458 192610.6143 178436.5587 174165.0133
(+/-)12(13)-DiHOME 3035078.724 2916020.953 3267542.75 3209208.96 3326826.56 2957896.531 3569102.358 2890723.875 3525234.971 3013549.891 1562613.219 1595951.173 2064690.679 1916854.936 3601869.995 2964986.117 2419285.645 1843325.278 3215416.239 2628828.122 4411501.932 4573434.058 7485623.871 7644947.3 3964821.424 2974068.636 3680081.727 3528031.741 3661432.396 3062408.541 4114175.81 4756723.561 4683902.204 4129712.406 79196.68217 151542.0754 153863.1161 232113.6896
Hydrochlorothiazide 227497.4063 199366.4392 373050.7262 278223.2242 263726.1973 199862.614 117917.1318 142809.0407 873158.2511 688138.4924 4311525.066 4248878.228 2151766.831 1736808.022 120244.1676 113137.855 396547.6594 246669.9009 180515.5861 207352.2708 768653.413 806663.198 7218633.199 7630308.689 2548231.279 2154771.278 148430.2655 146658.9924 2898685.166 2649577.837 2047216.569 1875544.265 2037950.347 1990665.842 38473.97327 30826.86736 30621.42591 30503.0929
13,14-dihydro-15-keto Prostaglandin E2 6594893.633 6247828.064 7451636.194 6672099.624 4672380.894 4116588.329 5943874.935 5081572.064 5218633.667 5418316.162 1738652.954 1979249.507 1427229.104 1188091.197 3544168.215 3559649.214 5411808.186 4700072.498 7408819.659 6937644.815 2065315.635 1975617.562 4487529.935 4452833.566 4468414.029 3833421.689 5431299.745 3447968.849 4960499.511 4728414.429 5486857.946 6376910.038 5578867.52 5758534.825 69948.6677 63836.26691 57330.68707 58110.03964
8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid 7559209.718 5901477.973 5773428.248 5648721.397 7073406.346 6258799.293 5000813.314 4524456.44 4503259.824 5724536.081 2657072.475 2649502.793 2172900.496 1961638.51 5218082.973 4523965.287 4676508.191 3675227.648 4752283.508 5266651.22 2512126.403 2558678.89 3498849.911 3261340.346 3816438.742 2715862.027 4242005.911 4363408.512 3673409.94 3324241.948 4937909.96 5891908.42 5673655.268 5030671.625 53546.35543 51253.33373 54868.41988 63087.79796
S-[2-({N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate 4320590.897 3857990.808 6751318.167 6896901.024 5591403.089 5087571.275 5647541.17 5202308.355 5132509.327 4191235.552 2394788.736 2395261.261 1717329.446 1597172.426 3309868.463 3203572.954 252044.6737 118162.5661 2374214.132 2134540.176 2521769.659 2326204.187 6063481.722 6021013.382 334127.1134 354886.3518 3845837.605 3336499.596 3526095.19 3258374.422 5418274.586 5188942.369 5250487.623 5402126.507 33154.01275 222474.239 151283.8485 87657.52542
acalyphin 4691281.015 4901426.225 5475651.042 5037762.672 4641669.683 4397966.147 570415.5698 4116469.444 3026939.008 3936289.314 6273760.498 7855166.344 1974698.38 1748434.12 3179212.597 4514416.905 5432206.583 5368519.449 4642373.594 2432475.48 4724450.079 4919965.806 6517363.17 5599153.993 5800906.415 2759157.875 4576488.415 3940674.923 4327861.548 4237998.992 4966797.834 1270172.522 4278492.966 3747184.474 42925.17397 35601.95442 30214.15534 27140.93896
(5Z,5'Z)-5,5'-[Disulfanediylbis({(3Z)-3-[(2-carboxyethyl)imino]-3-hydroxy-1,2-propanediyl}nitrilo)]bis(2-amino-5-hydroxypentanoic acid) (non-preferred name) 779004.2342 714083.3606 1586536.822 1567619.657 570352.4178 520426.1377 404366.9079 405883.8477 1042359.759 921600.4246 4514817.54 4703575.672 4063003.796 3370241.06 4101122.314 4208963.145 4749108.95 7508866.569 2767302.44 2419155.535 2635557.642 2640507.007 527051.2339 477102.6096 664113.6578 523637.5671 1132195.667 1022994.208 858852.8784 760214.6034 1849294.907 1918701.934 1823690.391 1880269.063 25037.91519 25932.78556 26668.1127 29628.42942
Resolvin E1 3886475.192 4301936.194 1460299.564 1044262.224 909014.2537 909644.0551 972523.8194 1228155.152 247635.4471 221547.6533 5201309.707 5562630.518 5400009.888 4949554.226 5709806.951 5710815.504 2514209.668 1947004.267 1475649.617 901158.5375 6803278.926 6385403.322 2860336.259 2648340.115 4298248.984 3290249.216 6447335.315 5807931.766 6846328.741 5805753.982 3738400.038 4523977.93 4220307.976 3848584.73 82297.9523 71554.21567 75812.02257 125747.3284
NP-022394 5312646.713 4861731.537 5534044.19 5417369.558 6646811.511 5979259.982 5914031.997 5122719.25 5318813.763 4749904.114 4804491.983 4586487.87 6131684.189 5151970.024 4804410.614 4619944.068 4816267.624 3577480.308 5519520.176 4601973.298 4928003.432 5339291.096 5000183.247 4641433.265 4601777.992 3843265.913 6121072.909 5630179.54 6041874.292 4644694.068 5784249.632 6774253.786 6355379.49 5906841.742 1789217.477 2267986.986 1976127.247 1896146.902
Leucyltyrosine 118144.1902 4117302.866 112769.3592 97989.17882 245316.8207 4303172.011 4533344.017 4453606.304 2676398.589 2459019.878 60151.82376 125999.3167 58617.95966 174145.1935 5913293.042 6785478.596 3436734.185 3139743.585 6033923.822 5452246.032 5281623.414 5277360.333 2697772.029 2852165.769 4140543.543 3470155.782 4518326.509 4164159.755 5055240.612 4438864.733 5237241.232 4942896.246 5263580.844 5130773.967 37532.80239 31110.81869 31851.80812 33065.60883
5-Hydroxytryptophan 3956694.669 5554410.448 5479161.578 5330201.454 6866778.803 6095410.567 3722805.328 5787540.487 5593714.367 5301159.94 5266739.892 4658021.865 4825721.659 4346012.476 5755078.039 5939565.241 4073027.866 4035517.2 5159555.748 5549235.099 3096942.099 4996517.34 6036966.512 5823524.166 6250271.62 4959455.225 5799619.091 5096042.605 5477820.426 4978229.691 5838836.423 5872418.272 6074797.332 5782522.889 41685.77592 37680.01992 36853.20047 33828.78309
NP-012551 2284060.216 2457299.404 696642.7047 877178.4319 1057992.794 981793.5795 761092.9726 819052.8308 1197422.325 1053850.531 3176237.774 3193641.345 2739118.124 2376983.578 432675.9231 353339.5134 967298.6474 786496.7521 1129300.334 920738.3592 6371582.615 6554460.235 2248189.475 2166744.651 3038903.838 2411306.596 1889076.072 2014769.863 3793210.362 3275609.352 2006689.559 2067164.875 1983753.208 2034707.483 230112.221 207099.6631 189075.6532 218606.1538
A-12(13)-EpODE 104585.9403 99232.36942 113762.3674 123054.5155 123478.086 125001.2435 124132.3252 118742.2632 102976.7511 116804.5403 112745.089 108546.1608 156987.6239 121864.4189 109674.7862 100630.1334 275023.7186 95582.19125 216269.3834 108755.4367 102269.859 99270.42144 6296747.583 6498245.833 117933.0166 201532.9273 98357.64268 95844.16559 104033.5819 104220.4416 532283.1262 965229.3102 716835.2877 647315.0614 64228.74529 73266.19212 99073.43083 88446.03969
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside 5450228.49 5875091.038 2958516.269 2975479.938 4235676.543 3618526.304 6222747.72 5583334.149 2716475.876 2744432.296 511117.1945 498631.7304 381201.3706 425257.3931 4839266.453 4606256.44 247146.8982 303823.9799 6237752.245 5363667.289 217901.6508 290068.528 434534.5758 279505.7675 155135.7593 653952.9996 920048.647 172391.5774 1333458.149 789463.3136 3050332.798 4270640.759 3499956.671 3227081.9 51323.61341 276052.0907 344230.0427 476331.8818
.ALPHA.-TOCOPHERONIC ACID 2802567.366 2908679.412 2056895.157 1919766.537 6170308.943 6854106.173 4842186.592 4494410.1 4653735.531 4379104.9 1838258.059 1968885.67 4138847.941 4051170.469 3154376.358 3170520.528 2554852.512 2507216.857 1864773.621 1796970.35 2041191.316 1967370.941 3297742.517 3227919.091 5104701.165 3864729.729 2603566.693 2765375.33 3121365.186 2872502.542 3697020.404 5559931.021 5099027.516 4013233.714 76348.51016 187094.1755 175171.5777 295796.2348
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 3325170.657 3073561.896 4624539.47 4525704.35 5896027.053 5578548.606 2465903.54 2338747.637 4933854.272 4379403.694 2748844.326 3323324.643 2204613.391 2100665.329 3809106.349 3605953.452 3969136.979 3367431.209 6045222.411 5328696.776 4907067.407 3870468.699 6316721.584 5956460.564 4240830.508 2655416.919 4676723.09 4875814.115 3680967.212 3751285.891 4722011.123 5279127.736 5038238.727 4795672.687 496007.7469 599734.2247 529755.2956 799233.0277
MBP 2791895.067 3328790.465 1630101.198 1506002.731 5578795.961 6120182.608 1832363.883 1847712.056 1358060.76 1283379.23 1787268.31 1799693.685 2333493.732 2117725.614 1842519.123 1869488.965 1961817.27 1653116.188 3860662.64 3981015.306 4607554.011 4322040.804 2393391.669 2287009.631 4549409.492 3372752.447 2064170.817 1963975.115 3114137.499 3028432.034 3969458.682 3694214.446 3643378.684 4002988.196 74170.51541 138100.4062 199373.5721 172122.9622
3-Hydroxysuberic acid 519659.4833 787586.5326 837928.1603 826366.6993 269391.1526 348963.9948 1833891.583 1547732.569 573014.0464 594744.5966 2802296.146 2966335.569 813255.6826 718938.7251 215186.308 151212.3608 623748.3004 656391.6074 47896.8751 735700.1111 1447854.297 1421484.594 2940078.854 2677171.435 6272754.028 4201845.642 1815754.726 1758060.494 3193418.006 2413053.932 1767770.407 1912268.402 1991577.63 1763951.377 593633.8465 31275.82624 64070.62957 25908.75588
α-N-Acetylcitrulline 361289.4539 412832.0296 1943802.913 2537912.124 2254452.82 2241318.859 545046.5587 848739.6356 1039378.506 131948.8893 222127.6631 207057.9233 2528081.634 2735340.416 254073.5462 2659748.678 2374988.401 2041144.195 1912835.433 141717.9173 178688.1714 178842.5528 4245159.293 4565227.66 4087220.063 3451929.058 343659.2621 169821.6404 163475.1846 2699201.16 1121591.478 1121591.478 146102.4788 125977.0255 40273.83377 22140.27354 16791.07584 13058.35385
4-(5,6-Dihydroxy-6-methyl-1-hepten-2-yl)-1-methyl-1,2-cyclohexanediol 2869081.827 2864139.437 3095746.988 2785218.881 4078228.773 4334501.893 2617979 2831778.006 3347333.07 3004265.783 1991160.083 2060691.238 1882318.458 1577688.432 2694423.396 2555211.849 2551378.597 2026006.602 4076203.209 3652712.154 3971636.069 3830242.862 6129866.328 6037706.088 4389368.033 3093689.269 3919670.2 3828559.31 3435558.748 3658680.5 4068585.513 4406317.724 4323525.38 4090931.05 332925.7897 244587.4011 252275.5508 276438.3413
Juniperic acid 3784674.933 2869896.545 6210219.223 5280066.65 3534590.006 2482052.011 3852383.302 2823319.946 4070709.764 2694973.17 1037975.997 1361932.15 1139539.383 1321378.647 1257230.185 1185526.528 1183416.32 1010129.638 1752293.53 1240190.149 5673326.57 5223066.093 2804299.543 3132688.946 3469817.617 2644403.853 3993046.758 4048358.422 4071484.094 3237869.338 3221355.212 3640717.865 4008980.791 3119561.798 58171.88432 51288.1367 39194.91903 19617.92082
3-oxopalmitic acid 4187664.564 4176306.234 4229562.757 4189893.111 2402313.675 2308514.821 5967833.273 5030896.64 6558844.436 5068299.796 1389104.026 1469120.446 1507401.789 1186588.196 1848686.89 1744439.775 2247753.348 2095840.478 3737660.462 4315719.006 3408691.71 4624159.213 4183392.237 3735233.196 4130450.959 1997486.199 6700825.083 6229465.624 6126881.442 3491848.161 3792934.516 4678725.145 3243427.66 4290229.996 199486.8004 362580.213 436130.0787 659205.3722
Homovanillic acid 2467520.365 2277945.691 4656836.014 4719482.465 3022953.649 2855406.459 3589735.93 3710238.503 2248625.934 2026672.845 1945903.551 1710722.607 1782131.312 1806286.095 1775075.727 1641042.792 1736647.315 1553541.328 2259648.043 2194163.872 3285267.33 3493994.67 5749877.272 3269854.89 5881011.79 4023899.821 3327828.655 3186639.004 3419700.101 2620273.189 3463152.141 3354322.144 3447176.263 3434342.381 188981.7988 132811.5653 176907.7248 181403.6092
AI8940000 5607444.406 5147668.467 5889755.178 5538174.171 807552.158 574328.5893 242133.2845 686483.7257 667353.4307 351711.5291 5549973.435 5143530.694 315583.7177 348621.2334 2507441.913 2433932.847 3901749.154 3071053.536 991631.9211 742867.3485 3758627.978 4604805.376 3311205.319 3002992.537 4144614.259 3124080.917 3209941.266 3465832.025 3789759.676 2965107.929 2920213.066 2504260.221 2871821.559 2797071.958 695634.782 28093.73659 710335.3192 707133.3992
leu-gln 2594031.815 2568241.025 2402528.016 1740264.281 4325418.731 2999682.427 2246469.411 2260170.512 2229125.719 2732229.091 4970545.743 487802.7199 789796.5352 969686.2689 650294.0307 4309427.63 3794414.991 4221437.647 3661728.597 3956782.217 2963574.05 2822709.718 3641802.043 3327746.909 5841048.911 414955.7425 2885810.41 2911994.422 2727765.535 1213970.678 3325094.284 3573619.737 2696893.657 3572000.618 65789.84451 54138.68249 45691.38586 40858.02196
gamma-Glutamyl-S-(hydroxymethyl)cysteinylglycine 1318718.763 1549028.304 1370780.134 1807250.185 1037326.553 1248740.37 804964.7973 1051895.405 1000481.497 1372790.705 2245662.23 2323084.093 5652565.702 5639728.593 2268190.332 2725043.453 1828412.159 4196429.248 1199293.251 1574502.206 1746130.02 1751720.516 2615528.659 2907257.607 2768365.203 2473820.758 1194306.82 1515972.981 1539733.813 1189571.497 1818466.394 1951498.393 2110778.918 1766404.732 49358.75486 45281.4102 42523.5502 42325.17825
11-Aminoundecanoic acid 2673191.624 2653299.017 2512185.796 2581419.666 3639000.077 3657524.987 3477347.287 3513417.422 4064244.374 3678056.69 5806116.007 5457983.348 4832034.427 4091457.228 3844951.665 3676506.87 3144254.247 2521857.811 72365.68475 2687191.375 1390900.753 1400893.414 1692702.665 1869607.563 2004287.908 1544881.539 2714816.968 2654312.855 1965340.947 1776595.138 3604862.783 3158183.667 3207049.022 3573961.474 43010.95627 40054.94312 41595.01465 38319.08491
gamma-Jasmolactone 573645.8572 530974.4051 95810.7475 404553.2446 425558.9208 459849.762 582908.6693 610231.0891 767625.3959 640088.208 283064.2522 147786.0107 197029.2912 211103.6378 601395.1168 516798.2919 177564.7591 821371.2549 644675.9996 315135.6643 1097005.587 925080.7557 4603339.126 4602789.941 5548186.039 3782468.633 4406518.476 3635433.901 895722.4821 757831.7156 1283172.97 1626113.977 1530241.986 1304047.334 138295.9291 105946.4442 237865.9808 774685.676
3943 914228.8349 981143.2761 1208675.617 1113723.993 533320.937 408674.966 782913.6225 708989.1448 1098060.772 942351.3197 1147091.325 1302012.878 1416385.769 1032657.107 806354.8491 920650.1817 1168898.082 882205.846 562782.1371 366005.5386 3602015.657 3754653.757 5429008.623 5243084.916 5472899.371 4563900.757 4994529.928 3885112.77 4476578.727 3887789.517 2482671.392 2289239.215 2546470.761 2397672.897 699095.5335 573730.9309 706258.5089 61336.7041
5-OxoETE 114908.7411 112823.9982 137071.5606 146678.9824 133869.4334 139330.8863 130592.341 295581.7764 119465.6447 125041.0541 183366.6137 128343.2849 151748.6052 288429.0553 127869.714 302712.8465 208371.5221 119318.3629 169839.7816 269161.0348 4339120.49 5437335.825 2110904.053 1775891.186 1678214.075 1306438.15 2814951.037 2599299.285 2863755.427 2427762.131 792723.7177 1044458.562 932269.9576 829291.2489 80508.85501 68368.81965 84896.32687 81335.21464
Indole-3-lactic acid 1902588.899 1781937.394 3158847.58 3388220.006 4516724.996 4330242.172 2645635.553 2424607.398 2336721.028 2182145.256 2786422.061 2625902.139 2844322.164 2319700.18 1669261.649 1700016.571 1964104.88 1335345.837 2448556.27 2215464.387 3934965.406 3742854.84 5408049.195 5165865.914 3627201.074 2726975.409 2951064.46 2972804.072 4567986.328 4015160.413 3853744.707 3772446.138 3781277.118 3848395.871 553356.8595 551488.8141 625796.4402 526876.6299
7Z,10Z-Hexadecadienoic acid 3361929.049 3301441.754 3326714.957 3057711.403 4351747.819 3344688.514 3515444.654 2799465.596 2990766.643 2129023.752 2133281.173 2079351.32 2240016.855 1990514.231 3500388.411 3084645.981 2666413.394 1792442.789 2888930.553 2007962.998 3815018.563 3583628.236 2782976.435 2317846.351 4462325.943 3167287.682 4348243.254 3742187.008 5389889.897 4403856.71 3456037.09 4337821.896 3981246.476 3560342.293 11989.38726 13477.5488 15147.48005 14900.41023
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid 3082587.275 2727513.896 3298778.567 2658460.213 2443044.68 2131988.697 1466005.72 1281280.321 1258311.393 1013916.375 1416629.857 1318380.856 1539816.801 1247259.992 599590.4749 766329.9643 557736.2414 440998.1585 913541.8683 744281.1156 3263518.467 5304585.214 5325002.667 2970783.432 2248001.921 1792690.867 2295528.86 1915770.598 1564892.502 1292284.149 3055503.129 2018080.13 1761838.715 2750086.682 92276.57521 128428.3908 996280.525 148572.2197
L-Glutaminyl-L-Leucine 2491886.103 2543541.742 3405450.926 3129063.855 3424629.214 3094636.215 2362140.244 2556121.957 2557808.88 2137470.874 5014403.897 4603671.075 1125127.638 2217507.362 5205544.321 5037996.623 3525392.198 1671151.995 3501982.618 3755347.589 3654110.268 3041580.1 2272186.294 559459.0731 626575.0062 1352001.209 3156516.01 3120938.628 2966824.712 2224593.226 3979440.492 3378982.739 3849947.806 3790272.454 64932.00902 51584.68883 47014.90065 42379.63858
6-keto Prostaglandin F1? 5213946.902 5414262.313 2538122.664 2077905.264 2189374.772 2165576.167 2903169.449 2939220.763 4748467.145 3659907.214 1673861.95 1592028.379 1343384.299 1249926.69 2158257.793 2048704.911 1562292.817 1758019.544 2902020.483 2605210.741 1115291.662 1027171.86 2199247.81 1854819.631 1492630.743 1271188.177 1563898.63 1885145.982 1879329.582 1714057.326 3209254.721 2473224.226 4462630.585 2594449.886 93273.37471 60037.69948 60855.42055 60896.41903
NP-018716 5161096.093 4562523.853 435229.2913 433734.1747 2102143.688 2364211.986 2802432.473 2776952.416 563540.6403 490773.4354 109567.6856 164007.0038 352716.6592 121217.183 838796.2419 920921.8091 178455.526 164245.1941 2949160.348 2560524.159 765450.3972 1113678.275 411399.95 414938.5254 532506.8081 354260.1927 195373.9379 162290.1534 540709.7165 445976.9919 1240161.537 1712986.276 1296599.267 1384012.766 213097.9284 263764.4302 228462.0433 28187.7471
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 3922986.637 3936711.229 3271040.6 3096793.328 4243511.018 4110959.529 4535828.161 4531765.27 3410660.735 3088736.716 4434349.868 4400025.743 4167174.781 4391434.322 4945869.9 4281309.638 1612984.498 892441.829 3024448.773 2623091.793 2847637.429 2854467.603 4431017.291 4031330.411 2902998.396 2056997.209 3403735.123 3238719.346 3587863.357 3185838.431 4335961.908 4306810.416 4552391.685 4261463.98 60116.37309 101830.349 104852.304 84447.2331
LT9970000 3456825.349 3303476.338 3023932.257 3021347.383 3247528.751 2780768.945 3450202.802 3286681.242 3641959.316 3534772.559 3715089.289 3461295.257 3802278.055 3445900.508 3530008.973 3540026.763 3509557.943 3086096.294 4271480.968 3744511.364 4338585.016 4785563.712 4091506.994 3692656.458 4231289.747 3715419.255 3531048.867 3319911.475 3681597.808 4038638.229 3066758.767 4032612.966 3046300.999 3405513.371 1609609.265 1845502.69 1796189.623 1809455.37
3-Allyl-2-hydroxybenzoic acid 2530181.846 2566973.588 2983473.822 3068509.047 2284841.743 1838213.179 2898033.364 3074380.042 2452785.795 2357233.246 1693505.39 1881014.607 2144643.543 1876964.818 1510640.09 1284252.625 1668116.162 1893709.571 2074845.547 1962775.033 4402210.308 4081583.075 4018622.414 3524277.267 2966585.727 2212716.34 3080477.837 2992263.698 3030101.43 2567454.468 2454573.47 2590529.041 2360617.323 2532006.693 1272655.416 1359234.776 1398749.415 2002116.377
N-Phenylacetylglutamic acid 3428326.753 3183956.044 2922479.907 3207378.537 1603578.681 1567386.426 1744016.796 1700040.262 595890.6437 683419.7048 1739986.837 1593613.852 1409321.165 1344248.23 2342898.961 2360149.004 645070.4449 483003.149 533935.9623 408355.7261 1387995.545 1445100.574 3185008.333 3088117.87 2496154.045 2054290.98 2040922.291 1898398.563 4401359.195 3902137.045 2619542.018 2536988.684 2495325.684 2631380.467 32292.89074 173059.1795 27956.54478 27597.59395
NP-021797 1976425.157 2058478.698 4066524.562 3993065.003 1762633.566 1660332.429 2624508.898 2208339.279 2081220.609 1866340.072 381876.1266 404225.1969 532118.2836 552382.4525 347252.8688 300260.3525 254900.457 220643.4824 204659.1853 299644.5822 4464556.179 4434728.212 1867621.297 1997100.174 1822055.097 1595912.671 2331124.492 1798149.434 2437014.284 2381282.869 1529096.527 1804422.219 1699420.077 1567453.553 208340.3262 231689.3208 197701.1944 245731.5511
MFCD00059633 3685986.6 3540742.405 3930594.796 3712059.426 3413156.59 2745649.858 2797079.734 2390074.162 3081822.583 2545296.781 1276363.834 1360105.894 1605060.16 1387174.89 1818978.048 1675284.982 1320388.912 1113676.233 2576761.592 2140186.363 4394678.206 3756987.918 2910209.165 2565131.699 3383663.738 2550759.658 3325320.26 3237998.56 2993089.892 2812508.239 3046838.979 3522986.961 3109085.481 3176568.089 107036.1479 100403.6047 76397.03409 96809.49553
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid 2610973.873 2408327.546 3172124.718 2706405.274 2892192.049 3312457.603 2039582.781 2403949.546 3466397.874 3133681.589 2334254.932 2473790.962 2152308.307 1706893.983 1609656.289 1674740.364 2156929.028 2088273.82 2111702.302 2095341.257 3944476.865 3944768.215 3466620.974 3508509.884 2969773.385 2913885.275 3972281.992 3906299.069 4135432.755 4291465.362 2763584.622 2679031.001 2747384.258 2740499.47 89624.23205 266835.4919 339317.9618 105074.7089
L-decyline 2201982.31 4009431.861 2345820.462 2378726.897 4229066.783 1208311.986 1977690.449 1496235.484 2342781.197 2342846.401 2658460.128 2926626.813 2818017.696 2833365.738 1781386.734 1606425.934 2231230.711 1903226.378 1500053.41 1518872.353 702769.6198 645677.321 924120.0694 1018192.469 1097309.305 858271.9226 974019.9183 981706.8412 977289.0528 823896.2559 1930911.949 1439673.535 2154911.985 1692853.364 36576.64283 36623.09528 36630.38959 36206.72898
ile-tyr 31964.92605 32449.59189 29453.0407 29009.13123 33309.13484 31865.76758 1767010.437 1848431.889 2287138.88 1670495.143 29205.14637 31206.36563 68756.58546 118517.6651 357087.8024 232092.4404 2013562.279 1699826.131 4565210.365 4281658.48 30103.046 30814.58863 2541476.446 2310610.983 2141351.523 1602206.569 2899728.085 2654868.603 2388016.97 2341809.578 3533135.993 33914.88223 3449615.048 3563255.042 16975.42987 17208.23544 18679.45673 20858.61504
Leucyltryptophan 1247733.259 1361964.01 900770.2611 1016354.703 2021755.458 1824481.335 1348438.486 1568523.966 144096.4642 197451.8374 2651345.382 2679466.935 2465427.367 2426001.905 3882766.892 3798253.309 1764817.233 1080201.88 1262912.604 1120244.009 1458308.265 1426448.517 1375169.291 1451548.932 1616301.573 1201369.02 2179175.627 320080.8693 321398.7361 518225.3316 1908788.202 2481201.614 3159427.634 1213874.732 26818.22785 30425.82325 38003.84027 56503.21229
(E)-Ferulic acid 3763985.159 3220771.992 4066722.222 3756126.972 2269289.189 2218633.173 1744400.27 1807175.38 2721506.306 2446652.737 641176.6506 613527.0898 661749.2064 481704.9704 1745887.115 1655583.823 1852550.168 1620530.583 1522039.014 1475673.058 918667.1046 927357.9926 2078751.074 2165704.548 1629092.174 1329643.414 2365816.543 1973265.699 1301827.713 1101283.515 2447485.342 2205994.393 2433824.098 2371978.902 242247.12 187586.2536 278816.0505 196346.7055
Homovanillic acid sulfate 78632.86872 168431.8878 217247.6502 234421.8812 241012.6154 307692.2303 148228.7763 124108.1072 66358.99409 55280.03891 85007.70925 119423.6135 100285.5789 66842.37985 67543.72491 64724.55685 100351.9939 58025.81636 55608.49873 56050.07096 4149321.035 3992134.138 4088766.119 4020509.111 2181187.851 1939293.694 3259395.504 3315017.752 3132609.966 2652696.798 1106856.867 812280.5054 1091496.046 1000983.692 49365.04442 39580.4576 35259.23645 32637.78184
3,5-Dimethoxybenzoic acid 611902.9333 707369.3311 678379.5755 745358.1256 605003.8484 546818.5956 561077.3278 539452.0634 519626.7988 495072.2348 692819.6266 699338.1954 272532.3015 217505.7242 591592.7375 565079.2631 302761.3645 298107.3875 309286.8342 319298.9235 2401651.905 2275746.003 3285807.048 3187164.101 4027105.274 2906450.45 3885730.367 3832279.19 2926341.611 2460839.37 1506772.637 1878485.853 1686648.544 1570134.036 219955.9856 181942.99 209170.621 239672.894
2-Methylbutyl beta-D-glucopyranoside 963231.4507 872529.4621 1555363.281 1427780.797 1103902.687 1059711.866 789721.4098 762135.6843 1580195.76 1198499.08 763790.4079 781617.2841 1047710.374 1127648.09 575711.6025 538000.7235 720387.2798 633654.6103 737223.0925 698558.4164 1501715.195 1556680.797 4009461.813 3953840.173 3650196.528 3355911.694 2774551.982 2401383.359 1832011.742 1670959.068 2146654.74 1947070.378 2041138.779 2119222.553 416456.5065 323066.7021 354325.9849 293278.0336
N-Acetylvanilalanine 2979932.404 3161393.133 2538244.689 2430388.034 4042381.871 3490383.788 3128262.516 3178755.302 2918484.26 2605314.661 1338552.478 1361688.931 1299848.619 1148074.242 2031782.8 2326702.404 1760301.507 1582033.115 3086235.552 2606564.684 2082117.512 2271044.543 3877821.411 3658875.403 2990802.958 2238144.022 2555526.995 2528853.154 2806754.549 2286578.573 3230186.575 3026186.447 3016910.56 3228969.916 31363.85133 267402.3965 330461.0473 325557.5766
N-[(2S)-2-Hydroxypropanoyl]-L-tryptophan 285248.6388 296070.6845 486882.9481 471212.6041 323637.4417 382038.9232 293995.4703 287724.1857 594429.6545 549395.8891 766083.5196 837582.8484 479457.6968 456495.9977 439305.6124 364543.1027 311492.4993 234501.009 672280.0486 583726.8323 597444.7667 624315.6378 1254730.775 1199799.047 3865301.053 3079545.411 862103.1589 756332.5816 1030451.601 996797.5574 989051.9808 1081357.327 949623.6495 1033211.187 39253.09968 26312.64991 47653.01439 36336.57376
N-[(3E)-3-Heptenoyl]glycine 456926.816 543155.3477 968085.5169 848163.3689 915369.7351 956598.7561 346098.5137 325808.7234 1024252.949 999543.7071 759625.8245 844900.6391 349008.0964 261330.087 301302.5298 272626.4311 422658.9685 377120.4329 436650.401 359564.3309 874902.8334 887517.6251 3722599.054 3803552.913 1593014.114 1226663.34 720762.0771 708372.3894 537964.8533 571911.5969 1115504.668 1170543.284 959221.2456 1184200.65 140872.1419 125834.324 155839.82 112716.3175
1,3-Nonanediol acetate 1875246.621 1751120.876 3433156.55 2982360.999 1532593.93 1632934.883 2032325.123 1950484.201 2145607.893 1833204.269 246170.8332 337371.3838 518419.875 429558.705 384365.4014 549613.6734 563629.0357 407905.2869 1033027.475 1198959.494 3660012.428 3748815.502 2040911.216 1864042.941 2120125.568 1708588.958 1954925.981 1940774.805 2843180.68 2438236.128 2263528.355 1739412.97 1929721.978 2199821.546 250516.054 198746.7795 190701.87 261929.5935
3-Hydroxynonanoic acid 1448617.372 1406114.535 3915695.383 3823375.939 989342.5235 1049810.633 1619885.417 1567336.653 1570872.276 1709211.654 507205.7426 557726.4598 422431.5182 555309.0356 436419.6464 478404.397 412174.8018 375753.875 359346.0361 548326.4335 2438370.344 2549447.814 1704159.494 1745274.436 1460651.246 1222962.308 1884647.9 1816310.728 1648628.919 1717706.167 1861347.902 2027479.289 1935303.542 1900198.251 582535.0562 652092.3352 610069.349 705897.3296
MO7700000 3066722.899 3195376.235 1756256.116 1584019.043 85383.64829 798632.7437 1197878.804 1267920.363 867108.4967 748645.899 1860096.04 2095965.05 2116672.242 1692763.161 1346337.752 1380878.738 1244136.777 931528.8034 1367288.951 1331722.209 2146618.926 2121213.642 3671846.377 3540263.847 2815862.504 2113741.759 2647695.227 2563150.972 2728202.773 2274137.18 2088895.593 2453226.005 2415267.444 2127961.318 36454.25558 779417.9346 781699.3495 27935.51888
12-Epileukotriene B4 275438.2449 386421.6114 1785625.998 1718226.811 3597518.013 3266826.014 317160.8427 314544.046 1489383.229 1481378.454 1896170.81 1959248.007 2180239.347 1985552.861 447657.8017 520402.991 683598.9974 491805.6025 2846890.286 2306158.136 227807.1289 168507.9618 170867.1459 178623.4919 355644.1489 243105.8295 304947.9446 381717.5008 112806.9289 122075.7911 1233748.793 1145098.268 1203499.826 1213341.665 33750.95713 27527.6926 26233.03251 27862.6493
(±)9-HpODE 816981.4313 697856.3476 443327.9792 425949.9051 526251.0567 521295.2119 842441.2169 611029.2067 577946.1738 359381.4735 790283.6945 761037.932 403405.7757 334309.6179 1392145.063 1289898.69 884727.6263 658592.7833 1123139.054 1090439.561 903212.2459 908074.4657 1216630.673 1327618.363 1110973.462 715870.8794 3687306.388 3595904.173 1795064.271 1618412.523 1188634.005 1379026.139 1302001.871 1202458.485 47200.93211 47909.58545 48680.72509 56656.92872
1722018 958613.4073 1055924.268 1118938.209 1155213.792 1339191.477 1218170.147 723874.4662 680418.6906 1209191.693 911357.1909 2060773.375 2051815.511 1443727.902 1274644.362 663309.4022 608349.4029 711054.035 543915.9424 741836.139 633951.0139 2131785.257 2105163.14 3015924.676 3002531.401 3537754.82 2889760.082 3206060.057 3170647.904 1706770.702 1593724.12 2078299.247 2138323.816 2098745.171 2090292.447 44093.05033 40120.91215 41532.22791 43124.09763
Myristoleic acid 2878023.801 2842263.546 2070895.925 1910615.034 2605011.291 2356627.928 2148924.82 1967807.765 1554139.566 1303688.497 2159537.982 2256327.251 1598077.697 1410658.143 2526662.243 2297334.18 2384447.509 1673656.749 2752016.847 2251843.494 1435089.39 1499724.783 1129309.119 1109580.817 3141016.577 2343842.28 2881447.381 2454277.573 3082271.098 2966953.214 2383354.58 3359767.472 2817342.813 2542493.117 12228.65322 17700.80738 13229.98885 13883.64391
Dodecanedioic acid 3097909.03 3052240.261 248963.1233 245070.8745 2284764.241 2160019.297 2414829.479 2225143.263 2421404.404 1796472.994 1320613.825 1377724.386 1441800.549 1378828.022 3358465.72 3213275.832 1133123.389 974386.3471 319230.4825 241225.9934 1428488 1410353.95 1099907.635 1200160.641 1881199.277 1308322.644 2061988.648 1953483.8 2467633.064 1936153.901 2200632.799 2293232.654 2357132.063 2173521.325 223310.0552 177139.6379 216026.1432 261761.1963
8-(5-Pentyl-2-furyl)octanoic acid 2592664.426 2510105.852 2380625.335 2362898.155 2052577.735 2171818.64 2340328.098 2243729.152 3317991.358 2708090.011 1386312.217 1550476.845 1004864.557 720805.2443 1008499.639 1133077.676 635395.9037 686744.7095 1884936.593 1812170.37 358263.5293 71754.59436 1076550.856 1049827.317 843322.3624 107107.2653 2043157.061 1194344.626 379843.363 86806.89969 2041282.531 2330104.7 2320831.418 2050386.366 60861.10275 53500.58272 45185.08718 50228.89291
Riboflavin 3093531.139 3069961.513 2546016.874 2459712.023 2905812.375 2682567.122 2505090.669 2178743.166 3179998.288 3177049.25 1662186.768 1536343.846 1944458.256 1781823.569 1786299.905 1789132.83 2764143.493 2055800.135 1848322.269 2141815.258 2323053.372 2359663.355 2859698.789 2813459.465 3294472.634 2633856.588 2730353.026 2934548.086 2674694.751 2512885.464 2526066.366 2625016.153 2646225.599 2517331.874 47428.76799 39782.71858 90119.17756 43855.58278
Methionylleucine 1370332.26 1242086.899 1504561.281 1422790.964 2306972.837 2232981.516 1000900.702 1035564.414 64746.9104 66555.59213 2917628.461 2919290.206 2139224.824 2025485.967 3137653.865 3072396.622 73308.95974 70684.85665 93302.91325 76459.97561 2491012.426 2545910.309 1253406.677 1229255.927 1244359.601 1073369.584 1712406.4 1804543.178 65075.7182 67622.85932 2129650.194 2406169.469 2129609.039 109333.3144 31016.79601 30238.16902 28305.23967 29017.77882
N-(tert-Butoxycarbonyl)-L-leucine 845426.5685 776572.6657 1140376.099 1227218.954 1031983.714 1016546.796 395904.6658 504469.2443 620658.5036 518781.9789 329077.2596 361345.9913 524753.6901 397811.038 1170517.45 909050.4815 821686.9775 672246.0765 890139.0315 829353.2132 748142.3351 690413.2016 2669434.216 2774735.109 937955.0523 620826.259 1184213.266 1114282.547 993374.36 790420.0465 1239598.447 1152690.056 1149457.888 1254784.959 103731.4152 87518.26221 146601.7053 125198.1367
4-Hydroxyprolylleucine 1154531.395 1071058.188 847576.4137 788477.4583 2249887.09 2107400.545 841057.8906 869604.8666 1120859.257 1087313.936 1653617.472 1795289.247 2261814.436 1899533.291 1660428.225 1492186.612 2765339.298 2330847.043 1777886.833 1667269.166 2235577.664 2309817.177 807857.014 822668.7159 1968257.346 1519951.331 1069515.649 1034553.426 1532033.632 1363163.915 1473307.33 1544277.109 1692259.518 1425370.952 27752.19862 26333.92641 24928.92221 26250.67137
Tyrosylleucine 982771.1631 859959.0821 824838.0041 798445.9296 1259097.605 1224694.202 674643.7555 685730.2717 49247.02958 50366.39417 2459064.709 2377636.171 1824943.605 1592978.775 2585126.435 2553428.074 58283.32579 53614.90179 50027.70737 46884.3626 1010479.134 1036199.216 1079061.637 969128.3959 757243.3617 631299.3422 1156774.093 59447.46492 58004.17895 55654.99589 1628270.724 1542005.227 1625344.7 74502.26298 31877.04367 28842.11437 29247.84969 26357.53206
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name FISh.Coverage Calc..MW RT.[min] inChIKey mzCloudId ChemSpider HMDb KEGG PubChem
Phenindione 13.64 222.06749 11.343
Methylmalonic acid 39.13 118.02532 2.323 ZIYVHBGGAOATLY-UHFFFAOYSA-N 1339 473 HMDB00202 C02170 487
DL-Lactic Acid 45.45 90.03032 1.705 JVTAAEKCZFNVCJ-UHFFFAOYSA-N 2603 592 HMDB03328 C01432 612
Terephthalic acid 20 166.02559 6.433 KKEYFWRCBNTPAC-UHFFFAOYSA-N 1499 7208 HMDB02428 C06337 7489
L-Glutathione oxidized 40 612.15201 2.02 YPZRWBKMTBYPTK-BJDJZHNGSA-N 471 58835 C00127 65359
DL-ß-Leucine 22.22 131.09343 2.473
Hexose 57.5 180.06277 1.45
Dodecyl sulfate 20 266.15512 11.771 MOTZDAYCYVMXPC-UHFFFAOYSA-N 1348 8448 C08031 8778
alpha-Ketoglutaric acid 18.52 146.02071 1.603 KPGXRSRHYNQIFN-UHFFFAOYSA-N 305 50 HMDB00208 C00026 51
Citric acid 54.55 192.0262 1.699 KRKNYBCHXYNGOX-UHFFFAOYSA-N 352 305 HMDB00094 C00158 311
D-(-)-Erythrose 27.12 120.04123 1.48
L-Phenylalanine 26.42 165.078 4.79 COLNVLDHVKWLRT-QMMMGPOBSA-N 8 5910 C00079 6140
D-PANTOTHENIC ACID 38 219.11018 5.242 GHOKWGTUZJEAQD-ZETCQYMHSA-N 536 6361 HMDB00210 C00864 6613
Butabarbital 12.5 212.11547 8.986 ZRIHAIZYIMGOAB-UHFFFAOYSA-N 2962 2385 2479
L-Glutamic acid 47.5 147.0521 1.537 WHUUTDBJXJRKMK-VKHMYHEASA-N 470 30572 HMDB00148 C00025 33032
DL-Malic acid 32 134.02033 1.654 BJEPYKJPYRNKOW-UHFFFAOYSA-N 1796 510 HMDB00744 C00711 525
L-(+)-Aspartic acid 38.1 133.03638 1.307 CKLJMWTZIZZHCS-REOHCLBHSA-N 462 5745 HMDB00191 C00049 5960
Glycerol 3-phosphate 13.11 172.01276 1.232 AWUCVROLDVIAJX-UHFFFAOYSA-N 1489 734 C03189 754
D-(+)-Tryptophan 29.17 204.08926 6.005 QIVBCDIJIAJPQS-SECBINFHSA-N 3173 8707 HMDB13609 C00525 9060
N-Undecanoylglycine 10.26 243.18313 9.877
THREONIC ACID, L- 35.71 136.03724 1.343
Adenosine 10.26 267.09675 4.647 OIRDTQYFTABQOQ-KQYNXXCUSA-N 297 186 HMDB00050 C00212 60961
DL-Glutamic acid 46.67 147.05208 2.08
Xylenesulfonate 18.75 186.03424 6.62 WYCOJIVDCGJKDB-UHFFFAOYSA-N 2848 14073 14756
L-Tyrosine 57.89 181.073 2.457 OUYCCCASQSFEME-QMMMGPOBSA-N 2255 5833 HMDB00158 C00082 6057
Phenylacetylglycine 11.11 193.07316 7.127 UTYVDVLMYQPLQB-UHFFFAOYSA-N 540 61452 HMDB00821 C05598 68144
Arachidonic acid 44 304.24011 17.419 YZXBAPSDXZZRGB-DOFZRALJSA-N 2742 392692 HMDB01043 C00219 444899
Taurine 16.36 125.01347 2.035 XOAAWQZATWQOTB-UHFFFAOYSA-N 654 1091 HMDB00251 C00245 1123
L-(+)-Tartaric acid 45.45 150.01538 1.313 FEWJPZIEWOKRBE-JCYAYHJZSA-N 1245 392277 HMDB00956 444305
D-a-Hydroxyglutaric acid 28.57 148.03608 1.725
Sulfuric acid 16.67 97.96642 2.216
Adenylsuccinic acid 25 463.07372 2.908
Spaglumic acid 34.33 304.09075 2.448 OPVPGKGADVGKTG-UHFFFAOYSA-N 505 5065 HMDB01067 C12270 5255
3-Hydroxybutyric acid 25.58 104.04603 2.589 WHBMMWSBFZVSSR-UHFFFAOYSA-N 199 428 HMDB00357 441
Pyruvic acid 16.67 88.0147 1.454 LCTONWCANYUPML-UHFFFAOYSA-N 1264 1031 HMDB00243 C00022 1060
monomethyl phosphate 10 111.9916 1.439
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 46.15 501.28555 13.692
Capryloylglycine 9.8 201.13582 9.366 SAVLIIGUQOSOEP-UHFFFAOYSA-N 339 76040 HMDB00832 84290
Suberic acid 30.16 174.08831 7.66 TYFQFVWCELRYAO-UHFFFAOYSA-N 1393 10025 HMDB00893 C08278 10457
6-Deoxy-D-arabino-hexos-2-ulose 34.21 162.05178 2.467
Methylsuccinic acid 27.78 132.04108 4.701 WXUAQHNMJWJLTG-UHFFFAOYSA-N 1337 9922 HMDB01844 10349
3-Oxooctanoic acid 27.95 158.09327 9.067
6-Oxohexanoic acid 28.57 130.06184 5.744
Creatine 12.5 131.06831 1.49 CVSVTCORWBXHQV-UHFFFAOYSA-N 357 566 HMDB00064 C00300 586
5-Aminovaleric acid 12.77 117.07773 1.591 JJMDCOVWQOJGCB-UHFFFAOYSA-N 251 135 HMDB03355 C00431 138
3-Methylglutaric acid 22.54 146.05687 5.757 XJMMNTGIMDZPMU-UHFFFAOYSA-N 211 11781 HMDB00752 12284
2-methylcitric acid 45.45 206.04202 1.989
8-Hydroxyoctanoic acid 33.33 160.10895 9.668
10-oxocapric acid 34.72 186.12478 11.259
4-(Hydroxymethyl)benzenesulfonic acid 14.04 188.01362 7.077
Glucose 1-phosphate 45 260.02961 1.212 HXXFSFRBOHSIMQ-VFUOTHLCSA-N 1532 58977 C11450 65533
2-Naphthalenesulfonic acid 16.67 208.01884 7.105 KVBGVZZKJNLNJU-UHFFFAOYSA-N 979 8113 C16202 8420
Succinyladenosine 18.18 383.10781 5.408
1-deoxy-D-altro-heptulose 7-phosphate 37.5 274.04542 1.213
Monobutyl phthalate 21.62 222.08879 10.781 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575
Adipic acid 20.21 146.05698 5.648 WNLRTRBMVRJNCN-UHFFFAOYSA-N 642 191 HMDB00448 C06104 196
4-Hydroxy-2-oxoheptanedioic acid 34.04 190.04701 1.983
Cholic acid 22.22 408.28741 11.175 BHQCQFFYRZLCQQ-OELDTZBJSA-N 344 192176 HMDB00619 C00695 221493
2-Hydroxy-2-(2-oxopropyl)succinic acid 38.32 190.04696 1.909
(2E)-3-[4-(Sulfooxy)phenyl]acrylic acid 11.59 244.00395 6.243
D-Ribulose 5-phosphate 47.37 230.0188 1.235 FNZLKVNUWIIPSJ-UHNVWZDZSA-N 1529 388327 HMDB00618 C00199 439184
Flavin mononucleotide (FMN) 23.53 456.10481 6.13 FVTCRASFADXXNN-SCRDCRAPSA-N 589 690 HMDB01520 C00061 643976
1,5-Anhydro-D-erythro-hexo-2,3-diulose 14.29 160.0362 2.737
alpha-ketoadipic acid 25 160.03616 2.628
(2E,4E)-2,4-Heptadien-1-ol 9.68 112.08789 7.654
FAD 11.63 785.15733 6.898 VWWQXMAJTJZDQX-UYBVJOGSSA-N 423 559059 643975
his-asp 16.07 270.09506 1.611
2-Deoxyhexopyranose 26.19 164.06794 1.494
Vitamin C 16.67 176.03118 2.659 CIWBSHSKHKDKBQ-JLAZNSOCSA-N 325 10189562 HMDB00044
4-Methylene-2-oxoglutarate 14.89 158.02046 1.742
4-Hydroxyprolyltyrosine 16.85 294.12177 6.339
QV1MVO1R 13.33 209.06831 5.469
Nonanoic acid 17.95 158.12964 12.608 FBUKVWPVBMHYJY-UHFFFAOYSA-N 2893 7866 HMDB00847 C01601 8158
Glu-Glu 51.35 276.09585 1.645
Salicylic acid 20 138.03058 8.421 YGSDEFSMJLZEOE-UHFFFAOYSA-N 643 331 HMDB01895 C00805 338
1-O-Phosphonopentitol 15.38 232.03546 1.23
val-glu 45.16 246.12121 3.497
D-Gluconic acid 24.49 196.05766 1.324 RGHNJXZEOKUKBD-SQOUGZDYSA-N 1226 10240 HMDB00625 C08038 10690
N-Isovalerylglycine 18.23 159.08855 5.801 ZRQXMKMBBMNNQC-UHFFFAOYSA-N 1382 475516 HMDB00678 546304
Pyrophosphoric Acid 11.11 177.9423 1.237
DL-Alanine 16.67 89.04631 1.473 QNAYBMKLOCPYGJ-UHFFFAOYSA-N 826 582 C01401 602
D-Sedoheptulose 7-phosphate 50 290.04035 1.214 CBIDVWSRUUODHL-QTSLKERKSA-N 1503 17216052 HMDB01068 22833559
N-(Carboxycarbonyl)-L-homoserine 22.92 191.04224 1.281
3-tert-Butyladipic acid 28.83 202.11988 9.078 LHSCNQRBIIDZCB-UHFFFAOYSA-N 3328 89392 98967
Hexitol 22.78 182.0782 1.451
Caprylic acid 20.83 144.11391 11.267 WWZKQHOCKIZLMA-UHFFFAOYSA-N 2704 370 HMDB00482 C06423 379
4-(hydroxymethyl)benzoic acid 11.43 152.04633 6.749
3-Methyladipic acid 26.67 160.07258 6.701 SYEOWUNSTUDKGM-UHFFFAOYSA-N 209 11789 12292
2-Ethylhexyl sulfate 10.53 210.09211 9.176
Ferulic acid 4-sulfate 26.09 274.01489 6.341
Hydroxy acrylic acid 9.62 88.01562 1.473
L-Histidine 16.22 155.06848 1.417 HNDVDQJCIGZPNO-YFKPBYRVSA-N 473 6038 HMDB00177 C00135 6274
N-Arachidonoyl taurine 14.63 411.24425 12.483 YUNYSWCRLRYOPO-DOFZRALJSA-N 6619 24842023 42607331
D-Glucono-delta-lactone 27.86 178.04697 1.444 PHOQVHQSTUBQQK-SQOUGZDYSA-N 368 6760 HMDB00150 C00198 7027
3,4-Methylenesebacic acid 30.61 226.11985 9.459
hydroxycitric acid 46.43 208.02146 1.951
asn-val 22.86 231.12152 2.854
13,14-Dihydro-15-keto Prostaglandin J2 21.11 316.20373 9.58
9-Oxononanoic acid 35.71 172.10903 9.387
leu-phe 27.59 278.16298 7.682
tyr-glu 53.85 310.11659 5.215
gamma-L-glutamyl-L-tyrosine 35.71 310.11658 4.906
N-Succinyl-L-diaminopimelic acid 34.38 290.11143 2.299
Monobenzyl phthalate 12.82 256.07348 10.972 XIKIUQUXDNHBFR-UHFFFAOYSA-N 2908 29430 31736
DL-a-Aminocaprylic acid 15.71 159.12497 6.932
L-Cysteinylglycine disulfide 18.18 297.04536 1.312
a,a-Trehalose 32.56 342.1161 1.538
2-Oxo-1,2-diphenylethyl hydrogen sulfate 13.95 292.04072 9.149
D-(-)-3-Phosphoglyceric acid 12 185.99216 1.267
N-[(2S)-2-Hydroxypropanoyl]methionine 13.43 221.07176 6.542
3-Hydroxysebacic acid 41.67 218.11495 7.357
10-oxo-8-decenoic acid 29.03 184.10909 9.039
ophthalmic acid 22.58 289.12739 2.206
Sulfosalicylic Acid 22.73 217.98805 4.957 YCPXWRQRBFJBPZ-UHFFFAOYSA-N 265 7046 HMDB11725 7322
Deoxycholic acid 25 392.29243 11.334 KXGVEGMKQFWNSR-LLQZFEROSA-N 388 193196 222528
asp-asn 28.57 247.08177 4.862
3-Isopropenylpentanedioic acid 16.22 172.07271 7.315
(2R)-2,3-Dihydroxypropanoic acid 26.32 106.0256 1.551 RBNPOMFGQQGHHO-UWTATZPHSA-N 394 388334 HMDB00139 C00258 439194
N-Methylglutamate 38.78 161.06776 1.662
Hydroxycaproic acid 27.74 132.07749 6.68 NYHNVHGFPZAZGA-UHFFFAOYSA-N 153 90191 HMDB01624 99824
.alpha.-Aminoadipic acid 32.65 161.06777 1.843 OYIFNHCXNCRBQI-UHFFFAOYSA-N 320 456 HMDB00510 469
1-Dodecanesulfonic acid 12.5 250.16 11.019 LDMOEFOXLIZJOW-UHFFFAOYSA-N 1722 14458 15192
phosphopantothenic acid 9.52 299.07662 2.592
D-Xylulosonic acid 40.54 164.03106 1.744
2-Acetyl-5-hydroxyphenyl hydrogen sulfate 10 232.00385 5.628
Taurochenodeoxycholic acid 14.29 499.29695 8.776 BHTRKEVKTKCXOH-BJLOMENOSA-N 1398 343282 387316
CAPSO 25 237.10318 7.207 INEWUCPYEUEQTN-UHFFFAOYSA-N 2628 2015277 2733480
L-pyrrolysine 10 255.15823 7.49
Isovalerylglutamic acid 43.48 231.1102 6.371
13,14-Dihydro-15-keto Prostaglandin A2 18.75 316.20367 11.876
cis-4-Decenedioic acid 20.59 200.10427 8.732
N-acetyl-LL-2,6-diaminopimelic acid 40 232.10551 1.801
L-Glutathione (reduced) 42.42 614.17053 2.53 RWSXRVCMGQZWBV-WDSKDSINSA-N 472 111188 HMDB00125 C00051 124886
d-Gluconic acid d-lactone 32.5 178.04679 1.716
2-Hydroxy-4-oxopentanoic acid 35.53 132.04106 2.018
N-Acetyl-L-aspartic acid 24.04 175.04713 1.577 OTCCIMWXFLJLIA-BYPYZUCNSA-N 1376 88007 HMDB00812 C01042 65065
2-Acetamido-2-deoxy-D-gluconolactone 20 219.07375 2.021
MFCD00672375 41.25 163.04717 1.303
(2R,3S)-2,3-Dihydroxy-4-iminobutyl dihydrogen phosphate 15.15 199.02392 1.23
Tetradecanedioic acid 25 258.183 11.781 HQHCYKULIHKCEB-UHFFFAOYSA-N 1652 12630 HMDB00872 13185
D-4-PHOSPHOERYTHRONIC ACID 25 216.00293 2.316
3,3-Dimethylglutaric acid 18.18 160.07258 7.404 DUHQIGLHYXLKAE-UHFFFAOYSA-N 184 19739 HMDB02441 20984
Val-Leu 26.53 230.16253 6.432
(2S)-2-Amino-8-oxodecanoic acid 31.96 201.13588 9.048
Xylitol 17.17 152.06738 1.458 HEBKCHPVOIAQTA-SCDXWVJYSA-N 3192 6646 C00379 6912
10-Hydroxydecanoic acid 22.22 188.14047 8.923 YJCJVMMDTBEITC-UHFFFAOYSA-N 280 66903 C02774 74300
10-HDA 18.18 186.12477 8.571 QHBZHVUGQROELI-SOFGYWHQSA-N 6701 4472163 5312738
α-Isopropylmalate 37.14 176.06772 6.194 BITYXLXUCSKTJS-UHFFFAOYSA-N 154 76 HMDB00402 77
Eicosapentaenoic acid 42.86 302.22457 16.248 JAZBEHYOTPTENJ-JLNKQSITSA-N 6792 393682 HMDB01999 C06428 446284
Aminohippuric acid 12.5 194.06844 5.962 HSMNQINEKMPTIC-UHFFFAOYSA-N 223 2063 HMDB01867 2148
2-(Acetylamino)hexanoic acid 16.28 173.10431 7.035 JDMCEGLQFSOMQH-UHFFFAOYSA-N 3771 270648 306142
ala-ile 27.37 202.13117 5.561
N-Acetylnorvaline 33.81 159.08853 5.063 BSYFPUSAWVWWDG-UHFFFAOYSA-N 1373 270612 306106
guaiacol sulfate 9.52 204.00863 4.901
Docosapentaenoic acid 40 330.25585 17.684 YUFFSWGQGVEMMI-JLNKQSITSA-N 6893 4593750 HMDB06528 C16513 5497182
trp-glu 39.13 333.13262 6.861
4-Pyridoxic acid 9.52 183.05234 3.731 HXACOUQIXZGNBF-UHFFFAOYSA-N 1 6467 HMDB00017 C00847 6723
3-Methylglutarate 16.28 146.05686 6.426 XJMMNTGIMDZPMU-UHFFFAOYSA-N 211 11781 HMDB00752 12284
4-Hydroxy-L-threonine 21.88 135.05344 1.833
16-Hydroxyhexadecanoic acid 28.57 272.23515 13.604 UGAGPNKCDRTDHP-UHFFFAOYSA-N 2551 10034 C18218 10466
DL-4-Hydroxyphenyllactic acid 22.86 182.05707 5.96 JVGVDSSUAVXRDY-UHFFFAOYSA-N 312 9010 HMDB00755 C03672 9378
N-Acetylalanine 26.21 131.05706 1.441 KTHDTJVBEPMMGL-VKHMYHEASA-N 1375 79449 HMDB00766 88064
Indole-3-acryloylglycine 10.87 244.0845 8.174
9-Hydroxy-10-undecenoic acid 31.03 200.14057 9.023
Matairesinol 21.88 358.14171 9.845 MATGKVZWFZHCLI-LSDHHAIUSA-N 7908 106491 HMDB35698 C10682 119205
Galacturonate 1-phosphate 31.25 274.00923 1.224
(4R)-5-Hydroxy-L-leucine 19.7 147.08832 2.498
N-Acetylneuraminic acid 15.31 309.10625 1.337 SQVRNKJHWKZAKO-YRMXFSIDSA-N 1249 444885 HMDB00773 C19909 444885
4-Hydroxy-4-methyl-2-oxohexanedioic acid 23.16 190.04701 2.427
1-(3-Furyl)-1,4-pentanediol 15 170.09337 9.637
met-glu 50 278.09349 3.517
PHENYLBUTYRIC ACID 16.67 164.08274 10.409 OBKXEAXTFZPCHS-UHFFFAOYSA-N 3074 4611 HMDB00543 4775
5-Hydroxy-DL-tryptophan 15.38 220.08438 3.167 LDCYZAJDBXYCGN-UHFFFAOYSA-N 254 141 HMDB00472 C01017 144
1-(3,5-Dihydroxyphenyl)-12-hydroxy-2-tridecanyl acetate 20 366.2405 9.459 XPDBYTRMUWQPTF-UHFFFAOYSA-N 7806 22370022 14779700
4,5-Dideoxypentonic acid 27.1 134.05675 3.186
NP-018661 23.33 160.10894 7.596
6-Hydroxycaproic acid 22.92 132.07749 5.695 IWHLYPDWHHPVAA-UHFFFAOYSA-N 1203 13835 HMDB12843 C06103 14490
MFCD03548046 37.93 252.11069 4.782 NLKUJNGEGZDXGO-UHFFFAOYSA-N 751 3293501 4078684
2-Hydroxyhippuric acid 16.67 195.05244 7.596 ONJSZLXSECQROL-UHFFFAOYSA-N 529 9835 HMDB00840 C07588 10253
5-Hydroxyvalproic acid 23.61 160.10892 7.431
(5Z,8Z)-5,8-Tetradecadienoic acid 20 224.17713 14.832
Clavamycin E 21.88 287.11176 2.009
N-feruloylglycine 21.05 251.07925 6.953
dihydroxyphenylalanine 25.47 197.06812 2.216
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid 22.22 256.167 11.31
Bis(2,3-dihydroxypropyl) 2-hydroxy-1,3-propanediyl bis[hydrogen (phosphate)] 21.43 400.05348 1.199
DL-5-Fluorotryptophan 11.11 222.07988 6.799
6-[(6-Aminohexanoyl)amino]hexanoic acid 10.53 244.17843 7.296
cis-7-Hexadecenoic acid 16.67 254.22431 17.344 PJHOFUXBXJNUAC-KTKRTIGZSA-N 6680 4476987 HMDB02186 5318393
8-Amino-7-oxononanoic acid 20.59 187.1201 8.2
Pivagabine 9.52 187.12013 8.113
2-Keto-glutaramic acid 27.03 145.03642 1.978
Leu-Leu 22.86 244.17844 7.072
IpA 21.05 189.07821 9.502
(E)-p-coumaric acid 11.76 164.04639 7.597 NGSWKAQJJWESNS-ZZXKWVIFSA-N 539 553148 HMDB02035 C00811 637542
Mono(2-ethylhexyl) phthalate (MEHP) 20 278.15167 13.655 DJDSLBVSSOQSLW-UHFFFAOYSA-N 2914 19208 C03343 20393
L-(-)-3-Phenyllactic acid 29.17 166.06207 7.685 VOXXWSYKYCBWHO-QMMMGPOBSA-N 1814 392566 HMDB00563 444718
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 10.26 185.10444 7.811
Hexadecanedioic acid 26.67 286.21439 13.156 QQHJDPROMQRDLA-UHFFFAOYSA-N 2712 10027 HMDB00672 C19615 10459
Myrmicacin 33.33 188.14048 10.986 FYSSBMZUBSBFJL-UHFFFAOYSA-N 200 24790 HMDB02203 26612
Decanoic acid 28.57 172.14537 13.518 GHVNFZFCNZKVNT-UHFFFAOYSA-N 2726 2863 HMDB00511 C01571 2969
N-(1H-Pyrrol-2-ylcarbonyl)glycine 13.16 168.05255 5.236
Bicyclo prostaglandin E2 13.33 334.2144 12.273 CGCZPIJMGKLVTQ-PAJBVNRRSA-N 9862 4446170 5283043
sedoheptulose 1,7-bisphosphate 50 370.00478 1.197
gamma-Glutamyl-N~5~-acetylornithine 34.62 303.14311 5.736
2-Hydroxymyristic acid 11.76 244.20354 12.088 JYZJYKOZGGEXSX-UHFFFAOYSA-N 6788 1508 HMDB02261 1563
mephenesin 11.54 182.09345 10.01
MFCD12546417 13.33 189.99278 5.256 LTPDITOEDOAWRU-UHFFFAOYSA-N 185 164229 C06674 189003
furoic acid 19.23 169.00355 1.238 XVOYSCVBGLVSOL-REOHCLBHSA-N 464 65718 C00506 72886
DL-Mevalonic acid 31.72 148.07253 2.809 KJTLQQUUPVSXIM-UHFFFAOYSA-N 1338 436 HMDB00227 449
Aceglutamide 35.42 188.07898 1.596 KSMRODHGGIIXDV-YFKPBYRVSA-N 496 158492 182230
L-Alanyl-3-{[(2E)-4-amino-4-oxo-2-butenoyl]amino}-L-alanine 10.71 272.11076 1.596
Pro-Glu 27.27 244.10552 1.901
MFCD00137562 33.33 236.17722 14.998
D-Xylonic acid 19.23 166.0469 1.543
2-Hydroxy-6-methoxy-4-vinylphenyl hydrogen sulfate 15.38 246.01944 6.438
Guanine 18.42 151.04791 4.19 UYTPUPDQBNUYGX-UHFFFAOYSA-N 436 744 HMDB00132 C00242 764
1-nonanoic acid 24.69 158.12968 7.66 FBUKVWPVBMHYJY-UHFFFAOYSA-N 2893 7866 HMDB00847 C01601 8158
Glycyl-L-leucine 30.3 188.11535 5.114 DKEXFJVMVGETOO-LURJTMIESA-N 430 83812 HMDB00759 C02155 92843
5-[({(2R,4S,5R)-5-[1-Methyl-3-(2-thienyl)-1H-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)amino]-5-oxopentanoic acid 14.29 416.18674 9.396 VYBHBSBDHQAFGG-XHSDSOJGSA-N 9054 21380902 40779355
cis-5,8,11,14,17-Eicosapentaenoic acid 33.33 302.22457 9.948
1-(4-Hydroxy-3,5-dimethoxyphenyl)-1,2,3-propanetriol 15.91 244.09489 7.624
Acamprosate 10.71 181.04019 4.408 AFCGFAGUEYAMAO-UHFFFAOYSA-N 986 64300 HMDB14797 71158
(2R,3S)-3-isopropylmalic acid 29.63 176.06758 4.815
Traumatic Acid 15.91 228.13564 10.877
Leu-Val 25 230.16269 5.961
Glycylglutamic acid 44.44 204.074 1.467
asp-ile 37.04 246.12117 4.623
Myristic acid 14.29 228.20844 17.045 TUNFSRHWOTWDNC-UHFFFAOYSA-N 6728 10539 11005
Pinolenic acid 18.18 278.22449 16.66 HXQHFNIKBKZGRP-URPRIDOGSA-N 6595 4471920 5312495
20-hydroxy Leukotriene B4 24 352.2248 10.251 PTJFJXLGRSTECQ-PSPARDEHSA-N 9857 4444320 5280745
phe-thr 45.83 266.12669 4.954
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 25 268.16744 9.988
3-Methylazelaic acid 28.77 202.11988 7.173
cis-4-Octenedioic acid 19.23 172.07268 6.967
(10S)-Juvenile hormone III diol 17.65 284.19861 12.554
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 32.5 191.07854 2.121
2'-deoxymugineic acid 16.67 304.12712 5.328
Propylparaben 14.29 180.07783 7.978 QELSKZZBTMNZEB-UHFFFAOYSA-N 2880 6907 HMDB32574 7175
Azelaic acid 26.32 188.10406 7.137 BDJRBEYXGGNYIS-UHFFFAOYSA-N 331 2179 HMDB00784 C08261 2266
val-phe 33.33 264.14739 6.88
Isobutyric acid 10 88.05102 4.849 KQNPFQTWMSNSAP-UHFFFAOYSA-N 2753 6341 HMDB01873 C02632 6590
pentahomomethionine 19.05 219.1288 9.001
octenedioic acid 12.5 172.0727 6.227
Lauric acid 25 200.17693 14.463 POULHZVOKOAJMA-UHFFFAOYSA-N 3015 3756 HMDB00638 C02679 3893
8-Iso-15-keto-prostaglandin-F2ß 13.33 352.22509 8.985
3,4-Dimethylbenzoic acid 11.76 150.067 10.315 OPVAJFQBSDUNQA-UHFFFAOYSA-N 2597 11576 HMDB02237 12073
L-gamma-Glutamyl-L-leucine 30.95 260.13719 2.849
(+)-Riboflavin 10 376.13843 7.928
Prostaglandin K1 13.79 334.2144 9.883 KJWZYMMLVHIVSU-IYCNHOCDSA-N 9800 17220785 16061102
7-Mercaptoheptanoylthreonine 25 263.11903 7.557
2-Aminooctanedioic acid 22.22 189.09934 6.376 YOFPFYYTUIARDI-UHFFFAOYSA-N 3297 70327 77937
1,3-Dihydroxy-2-propanyl (6Z,9Z,12Z,15Z)-6,9,12,15-octadecatetraenoate 10.53 350.24563 10.846
Methyl 3-hydroxyhexanoate 17.39 146.09315 6.725
3-Hydroxyoctanoic acid 35.48 160.10893 8.126
RH0365500 16.67 159.12491 9.367 AKVBCGQVQXPRLD-UHFFFAOYSA-N 1794 62727 HMDB00991 69522
Threonylleucine 30 232.14189 5.444
8-(4-Sulfophenyl) octanoic acid 23.08 300.10316 8.208 KCKCVKAROJRVBA-UHFFFAOYSA-N 3058 34501325 53987276
2,6-Dideoxy-3-O-methyl-L-arabino-hexopyranose 27.59 162.08824 5.321
Thromboxane B2 20 370.23542 9.723 XNRNNGPBEPRNAR-JQBLCGNGSA-N 4408 4446261 HMDB03252 5283137
Gly-Phe 32 222.09979 4.821
N-Tridecanoylglycine 12.5 271.2144 13.96
thr-tyr 50 282.12156 4.905
NP-008309 29.17 207.08895 7.628
Aspirin 10 180.04145 8.031 BSYNRYMUTXBXSQ-UHFFFAOYSA-N 2636 2157 HMDB01879 C01405 2244
Hexanoylglycine 12.5 173.10432 6.385 UPCKIPHSXMXJOX-UHFFFAOYSA-N 1299 89859 HMDB00701 99463
N-(2-Cyanoethyl)-L-glutamine 10.78 199.09679 1.462
12-Hydroxydodecanoic acid 15.38 216.17205 10.655 ZDHCZVWCTKTBRY-UHFFFAOYSA-N 281 71366 HMDB02059 C08317 79034
2-(Methylsulfonyl)-3-(pyrazin-2-ylamino)acrylonitrile 12.5 224.03509 16.115 CJYHZWCJBJAKAD-FNORWQNLSA-N 4093 2099038 2820809
2,3,4,5-Tetrahydroxypentanal 31.25 150.05224 3.178
gln-phe 38.46 293.13769 4.876
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose 25 162.08825 5.496
(+/-)12(13)-DiHOME 40 296.23509 14.039 CQSLTKIXAJTQGA-FLIBITNWSA-N 6638 8412123 10236635
Hydrochlorothiazide 23.53 296.96433 6.695 JZUFKLXOESDKRF-UHFFFAOYSA-N 736 3513 3639
13,14-dihydro-15-keto Prostaglandin E2 19.23 352.22469 10.985
8(S)-Hydroxy-(5Z,9E,11Z,14Z)-eicosatetraenoic acid 28.57 320.23502 13.547 NLUNAYAEIJYXRB-VYOQERLCSA-N 1444 4446278 HMDB04679 C14776 5283154
S-[2-({N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] ethanethioate 12.5 400.10682 5.783
acalyphin 21.05 360.11663 2.439
(5Z,5'Z)-5,5'-[Disulfanediylbis({(3Z)-3-[(2-carboxyethyl)imino]-3-hydroxy-1,2-propanediyl}nitrilo)]bis(2-amino-5-hydroxypentanoic acid) (non-preferred name) 21.88 640.1834 5.47
Resolvin E1 36.36 350.2093 11.168 AOPOCGPBAIARAV-OTBJXLELSA-N 9922 8648499 10473088
NP-022394 16.67 250.15665 15.241
Leucyltyrosine 27.78 294.15793 6.135
5-Hydroxytryptophan 21.21 220.08438 6.011 LDCYZAJDBXYCGN-UHFFFAOYSA-N 254 141 HMDB00472 C01017 144
NP-012551 15.63 168.04122 6.841
A-12(13)-EpODE 17.39 294.21962 13.399
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside 25 314.17308 10.394
.ALPHA.-TOCOPHERONIC ACID 26.32 294.14664 9.887
(15Z)-9,12,13-Trihydroxy-15-octadecenoic acid 46.43 330.24055 9.972 DNWUYCUUEGGVPR-CLTKARDFSA-N 7727 23550999 24066906
MBP 9.52 222.08873 9.533 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 2821 8257 HMDB13247 8575
3-Hydroxysuberic acid 31.82 190.08346 7.268
α-N-Acetylcitrulline 22.5 217.10568 1.992
4-(5,6-Dihydroxy-6-methyl-1-hepten-2-yl)-1-methyl-1,2-cyclohexanediol 20 272.19879 12.451
Juniperic acid 28.57 272.23519 16.325 UGAGPNKCDRTDHP-UHFFFAOYSA-N 2551 10034 C18218 10466
3-oxopalmitic acid 50 270.2195 13.918
Homovanillic acid 22.58 182.05712 7.012 QRMZSPFSDQBLIX-UHFFFAOYSA-N 1296 1675 HMDB00118 C05582 1738
AI8940000 10.71 166.06211 7.813 LEGPZHPSIPPYIO-UHFFFAOYSA-N 207 14948 HMDB59969 15719
leu-gln 36.17 259.153 2.431
gamma-Glutamyl-S-(hydroxymethyl)cysteinylglycine 46.15 337.09442 4.706
11-Aminoundecanoic acid 19.44 201.1723 6.8
gamma-Jasmolactone 14.29 168.11408 11.58
3943 12 152.04629 10.005 ILUJQPXNXACGAN-UHFFFAOYSA-N 1252 10892 HMDB32604 11370
5-OxoETE 12.5 318.21933 12.63 MEASLHGILYBXFO-XTDASVJISA-N 9774 4446283 5283159
Indole-3-lactic acid 26.92 205.07334 8.016 XGILAAMKEQUXLS-UHFFFAOYSA-N 450 83867 HMDB00671 C02043 92904
7Z,10Z-Hexadecadienoic acid 14.29 252.20873 16.09
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid 18.18 202.0836 6.582
L-Glutaminyl-L-Leucine 28.13 259.15294 5.291
6-keto Prostaglandin F1? 25 370.23534 9.023
NP-018716 38.46 216.13566 7.725
2-(acetylamino)-3-(1H-indol-3-yl)propanoic acid 25 246.10022 7.922
LT9970000 12.5 251.15188 15.018 QTDRLOKFLJJHTG-UHFFFAOYSA-N 1630 39512 C18912 43359
3-Allyl-2-hydroxybenzoic acid 15.38 178.06211 8.771 YJLDIJDRZWBPEK-UHFFFAOYSA-N 6734 229704 261627
N-Phenylacetylglutamic acid 53.33 265.09505 7.291
NP-021797 30 214.15639 12.758
MFCD00059633 33.33 244.20353 14.55
2-Hydroxy-4-(4-hydroxyphenyl)butanoic acid 10.34 196.07051 7.544 NDXWYVRAUFPPEJ-UHFFFAOYSA-N 7617 15875104 17760167
L-decyline 17.24 187.15643 5.741
ile-tyr 21.78 294.15774 6.311
Leucyltryptophan 27.27 317.17387 7.957
(E)-Ferulic acid 17.65 194.05723 8.918 KSEBMYQBYZTDHS-HWKANZROSA-N 421 393368 HMDB00954 C01494 445858
Homovanillic acid sulfate 14.29 262.01475 5.628
3,5-Dimethoxybenzoic acid 9.68 182.05709 9.377 IWPZKOJSYQZABD-UHFFFAOYSA-N 3305 13693 14332
2-Methylbutyl beta-D-glucopyranoside 19.23 296.14702 6.081
N-Acetylvanilalanine 23.33 253.09489 6.258
N-[(2S)-2-Hydroxypropanoyl]-L-tryptophan 16.67 276.11064 7.214
N-[(3E)-3-Heptenoyl]glycine 14.29 185.10441 7.48
1,3-Nonanediol acetate 12.5 202.15632 11.866
3-Hydroxynonanoic acid 36 174.12469 8.885
MO7700000 17.24 144.11392 7.141 OBETXYAYXDNJHR-UHFFFAOYSA-N 6553 8373 HMDB31230 8697
12-Epileukotriene B4 14.81 318.2195 8.69 VNYSSYRCGWBHLG-CBBLYLIKSA-N 9883 4446254 5283130
(±)9-HpODE 19.05 312.23012 13.83
1722018 12.87 145.10922 5.547
Myristoleic acid 40 226.19282 15.839
Dodecanedioic acid 23.61 230.15143 9.409 TVIDDXQYHWJXFK-UHFFFAOYSA-N 1182 12213 HMDB00623 C02678 12736
8-(5-Pentyl-2-furyl)octanoic acid 11.11 280.20466 12.916
Riboflavin 12.5 376.13847 6.713 AUNGANRZJHBGPY-SCRDCRAPSA-N 590 431981 HMDB00244 493570
Methionylleucine 28 262.13483 6.324
N-(tert-Butoxycarbonyl)-L-leucine 16.22 231.14671 7.053
4-Hydroxyprolylleucine 11.76 244.14204 6.876
Tyrosylleucine 31.03 294.15816 6.785
METABOLITES_END
#END