#METABOLOMICS WORKBENCH NgocCalico_20230706_104102 DATATRACK_ID:4147 STUDY_ID:ST002956 ANALYSIS_ID:AN004855 PROJECT_ID:PR001839 VERSION 1 CREATED_ON 07-29-2024 #PROJECT PR:PROJECT_TITLE An application of automated LLE extraction in determine the age and HFD effects PR:PROJECT_TITLE in adult mice in metabolomics, lipidomics, and proteomics PR:PROJECT_TYPE Method Development PR:PROJECT_SUMMARY We designed an automated liquid-liquid extraction method with minimal PR:PROJECT_SUMMARY contamination and human intervention. This approach enables accurate and precise PR:PROJECT_SUMMARY collection of metabolite, lipid fractions, and protein pellet from a small PR:PROJECT_SUMMARY volume of mice plasma for multiomic analysis. PR:INSTITUTE Calico Life Sciences PR:DEPARTMENT Department of Mass Spectrometry-Technology Lab PR:LABORATORY Metabolomics Lab PR:LAST_NAME Vu PR:FIRST_NAME Ngoc PR:ADDRESS 1130 Veterans BLVD, South San Francisco, CA 94080 PR:EMAIL ngoc@calicolabs.com PR:PHONE 6504205430 PR:FUNDING_SOURCE Calico Life Sciences PR:PUBLICATIONS https://www.jlr.org/article/S0022-2275(24)00112-3/fulltext PR:DOI http://dx.doi.org/10.21228/M80T6F #STUDY ST:STUDY_TITLE Automated preparation of plasma lipids, metabolites, and proteins for ST:STUDY_TITLE LC/MS-based analysis of a high-fat diet in mice ST:STUDY_TYPE Method Development ST:STUDY_SUMMARY We designed an automated liquid-liquid extraction method with minimal ST:STUDY_SUMMARY contamination and human intervention. This approach enables accurate and precise ST:STUDY_SUMMARY collection of metabolite, lipid fractions, and protein pellet from a small ST:STUDY_SUMMARY volume of mice plasma for multiomic analysis. ST:INSTITUTE Calico Life Sciences ST:DEPARTMENT Department of Mass Spectrometry-Technology Lab ST:LABORATORY Metabolomics Lab ST:LAST_NAME Vu ST:FIRST_NAME Ngoc ST:ADDRESS 1130 Veterans BLVD ST:EMAIL ngoc@calicolabs.com ST:PHONE 6504205430 ST:SUBMIT_DATE 2023-07-06 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BI/6 SU:AGE_OR_AGE_RANGE 8wks and 32 wks SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Jackson Lab SU:ANIMAL_FEED Ad-Lib SU:ANIMAL_WATER Ad-Lib #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1A10 group_mouse:aY-M10 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #10- 8 weeks-first bleed; mouse=M10; tube label=10; name=Young_Chow_M10_1; RAW_FILE_NAME=1A10.mzML SUBJECT_SAMPLE_FACTORS - 2A10 group_mouse:aY-M10 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #10- 8 weeks-second bleed; mouse=M10; tube label=40; name=Young_Chow_M10_2; RAW_FILE_NAME=2A10.mzML SUBJECT_SAMPLE_FACTORS - 3A10 group_mouse:aY-M10 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #10- 8 weeks-third bleed; mouse=M10; tube label=70; name=Young_Chow_M10_3; RAW_FILE_NAME=3A10.mzML SUBJECT_SAMPLE_FACTORS - 1A1 group_mouse:aY-M1 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #1- 8 weeks-first bleed; mouse=M1; tube label=1; name=Young_Chow_M1_1; RAW_FILE_NAME=1A1.mzML SUBJECT_SAMPLE_FACTORS - 2A1 group_mouse:aY-M1 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #1- 8 weeks-second bleed; mouse=M1; tube label=31; name=Young_Chow_M1_2; RAW_FILE_NAME=2A1.mzML SUBJECT_SAMPLE_FACTORS - 3A1 group_mouse:aY-M1 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #1- 8 weeks-third bleed; mouse=M1; tube label=61; name=Young_Chow_M1_3; RAW_FILE_NAME=3A1.mzML SUBJECT_SAMPLE_FACTORS - 1A2 group_mouse:aY-M2 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #2- 8 weeks-first bleed; mouse=M2; tube label=2; name=Young_Chow_M2_1; RAW_FILE_NAME=1A2.mzML SUBJECT_SAMPLE_FACTORS - 2A2 group_mouse:aY-M2 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #2- 8 weeks-second bleed; mouse=M2; tube label=32; name=Young_Chow_M2_2; RAW_FILE_NAME=2A2.mzML SUBJECT_SAMPLE_FACTORS - 3A2 group_mouse:aY-M2 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #2- 8 weeks-third bleed; mouse=M2; tube label=62; name=Young_Chow_M2_3; RAW_FILE_NAME=3A2.mzML SUBJECT_SAMPLE_FACTORS - 1A3 group_mouse:aY-M3 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #3- 8 weeks-first bleed; mouse=M3; tube label=3; name=Young_Chow_M3_1; RAW_FILE_NAME=1A3.mzML SUBJECT_SAMPLE_FACTORS - 2A3 group_mouse:aY-M3 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #3- 8 weeks-second bleed; mouse=M3; tube label=33; name=Young_Chow_M3_2; RAW_FILE_NAME=2A3.mzML SUBJECT_SAMPLE_FACTORS - 3A3 group_mouse:aY-M3 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #3- 8 weeks-third bleed; mouse=M3; tube label=63; name=Young_Chow_M3_3; RAW_FILE_NAME=3A3.mzML SUBJECT_SAMPLE_FACTORS - 1A4 group_mouse:aY-M4 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #4- 8 weeks-first bleed; mouse=M4; tube label=4; name=Young_Chow_M4_1; RAW_FILE_NAME=1A4.mzML SUBJECT_SAMPLE_FACTORS - 2A4 group_mouse:aY-M4 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #4- 8 weeks-second bleed; mouse=M4; tube label=34; name=Young_Chow_M4_2; RAW_FILE_NAME=2A4.mzML SUBJECT_SAMPLE_FACTORS - 3A4 group_mouse:aY-M4 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #4- 8 weeks-third bleed; mouse=M4; tube label=64; name=Young_Chow_M4_3; RAW_FILE_NAME=3A4.mzML SUBJECT_SAMPLE_FACTORS - 1A5 group_mouse:aY-M5 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #5- 8 weeks-first bleed; mouse=M5; tube label=5; name=Young_Chow_M5_1; RAW_FILE_NAME=1A5.mzML SUBJECT_SAMPLE_FACTORS - 2A5 group_mouse:aY-M5 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #5- 8 weeks-second bleed; mouse=M5; tube label=35; name=Young_Chow_M5_2; RAW_FILE_NAME=2A5.mzML SUBJECT_SAMPLE_FACTORS - 3A5 group_mouse:aY-M5 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #5- 8 weeks-third bleed; mouse=M5; tube label=65; name=Young_Chow_M5_3; RAW_FILE_NAME=3A5.mzML SUBJECT_SAMPLE_FACTORS - 1A6 group_mouse:aY-M6 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #6- 8 weeks-first bleed; mouse=M6; tube label=6; name=Young_Chow_M6_1; RAW_FILE_NAME=1A6.mzML SUBJECT_SAMPLE_FACTORS - 2A6 group_mouse:aY-M6 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #6- 8 weeks-second bleed; mouse=M6; tube label=36; name=Young_Chow_M6_2; RAW_FILE_NAME=2A6.mzML SUBJECT_SAMPLE_FACTORS - 3A6 group_mouse:aY-M6 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #6- 8 weeks-third bleed; mouse=M6; tube label=66; name=Young_Chow_M6_3; RAW_FILE_NAME=3A6.mzML SUBJECT_SAMPLE_FACTORS - 1A7 group_mouse:aY-M7 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #7- 8 weeks-first bleed; mouse=M7; tube label=7; name=Young_Chow_M7_1; RAW_FILE_NAME=1A7.mzML SUBJECT_SAMPLE_FACTORS - 2A7 group_mouse:aY-M7 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #7- 8 weeks-second bleed; mouse=M7; tube label=37; name=Young_Chow_M7_2; RAW_FILE_NAME=2A7.mzML SUBJECT_SAMPLE_FACTORS - 3A7 group_mouse:aY-M7 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #7- 8 weeks-third bleed; mouse=M7; tube label=67; name=Young_Chow_M7_3; RAW_FILE_NAME=3A7.mzML SUBJECT_SAMPLE_FACTORS - 1A8 group_mouse:aY-M8 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #8- 8 weeks-first bleed; mouse=M8; tube label=8; name=Young_Chow_M8_1; RAW_FILE_NAME=1A8.mzML SUBJECT_SAMPLE_FACTORS - 2A8 group_mouse:aY-M8 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #8- 8 weeks-second bleed; mouse=M8; tube label=38; name=Young_Chow_M8_2; RAW_FILE_NAME=2A8.mzML SUBJECT_SAMPLE_FACTORS - 3A8 group_mouse:aY-M8 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #8- 8 weeks-third bleed; mouse=M8; tube label=68; name=Young_Chow_M8_3; RAW_FILE_NAME=3A8.mzML SUBJECT_SAMPLE_FACTORS - 1A9 group_mouse:aY-M9 | Diet:Chow | time point:1 Age=Young; Subject_ID=mouse #9- 8 weeks-first bleed; mouse=M9; tube label=9; name=Young_Chow_M9_1; RAW_FILE_NAME=1A9.mzML SUBJECT_SAMPLE_FACTORS - 2A9 group_mouse:aY-M9 | Diet:Chow | time point:2 Age=Young; Subject_ID=mouse #9- 8 weeks-second bleed; mouse=M9; tube label=39; name=Young_Chow_M9_2; RAW_FILE_NAME=2A9.mzML SUBJECT_SAMPLE_FACTORS - 3A9 group_mouse:aY-M9 | Diet:Chow | time point:3 Age=Young; Subject_ID=mouse #9- 8 weeks-third bleed; mouse=M9; tube label=69; name=Young_Chow_M9_3; RAW_FILE_NAME=3A9.mzML SUBJECT_SAMPLE_FACTORS - 1C10 group_mouse:C-M10 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #10- LFD-first bleed; mouse=M10; tube label=30; name=Age_Chow_M10_1; RAW_FILE_NAME=1C10.mzML SUBJECT_SAMPLE_FACTORS - 2C10 group_mouse:C-M10 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #10- LFD-second bleed; mouse=M10; tube label=60; name=Age_Chow_M10_2; RAW_FILE_NAME=2C10.mzML SUBJECT_SAMPLE_FACTORS - 3C10 group_mouse:C-M10 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #10- LFD-third bleed; mouse=M10; tube label=90; name=Age_Chow_M10_3; RAW_FILE_NAME=3C10.mzML SUBJECT_SAMPLE_FACTORS - 1C1 group_mouse:C-M1 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #1- LFD-first bleed; mouse=M1; tube label=21; name=Age_Chow_M1_1; RAW_FILE_NAME=1C1.mzML SUBJECT_SAMPLE_FACTORS - 2C1 group_mouse:C-M1 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #1- LFD-second bleed; mouse=M1; tube label=51; name=Age_Chow_M1_2; RAW_FILE_NAME=2C1.mzML SUBJECT_SAMPLE_FACTORS - 3C1 group_mouse:C-M1 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #1- LFD-third bleed; mouse=M1; tube label=81; name=Age_Chow_M1_3; RAW_FILE_NAME=3C1.mzML SUBJECT_SAMPLE_FACTORS - 1C2 group_mouse:C-M2 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #2- LFD-first bleed; mouse=M2; tube label=22; name=Age_Chow_M2_1; RAW_FILE_NAME=1C2.mzML SUBJECT_SAMPLE_FACTORS - 2C2 group_mouse:C-M2 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #2- LFD-second bleed; mouse=M2; tube label=52; name=Age_Chow_M2_2; RAW_FILE_NAME=2C2.mzML SUBJECT_SAMPLE_FACTORS - 3C2 group_mouse:C-M2 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #2- LFD-third bleed; mouse=M2; tube label=82; name=Age_Chow_M2_3; RAW_FILE_NAME=3C2.mzML SUBJECT_SAMPLE_FACTORS - 1C3 group_mouse:C-M3 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #3- LFD-first bleed; mouse=M3; tube label=23; name=Age_Chow_M3_1; RAW_FILE_NAME=1C3.mzML SUBJECT_SAMPLE_FACTORS - 2C3 group_mouse:C-M3 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #3- LFD-second bleed; mouse=M3; tube label=53; name=Age_Chow_M3_2; RAW_FILE_NAME=2C3.mzML SUBJECT_SAMPLE_FACTORS - 3C3 group_mouse:C-M3 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #3- LFD-third bleed; mouse=M3; tube label=83; name=Age_Chow_M3_3; RAW_FILE_NAME=3C3.mzML SUBJECT_SAMPLE_FACTORS - 1C4 group_mouse:C-M4 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #4- LFD-first bleed; mouse=M4; tube label=24; name=Age_Chow_M4_1; RAW_FILE_NAME=1C4.mzML SUBJECT_SAMPLE_FACTORS - 2C4 group_mouse:C-M4 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #4- LFD-second bleed; mouse=M4; tube label=54; name=Age_Chow_M4_2; RAW_FILE_NAME=2C4.mzML SUBJECT_SAMPLE_FACTORS - 3C4 group_mouse:C-M4 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #4- LFD-third bleed; mouse=M4; tube label=84; name=Age_Chow_M4_3; RAW_FILE_NAME=3C4.mzML SUBJECT_SAMPLE_FACTORS - 1C5 group_mouse:C-M5 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #5- LFD-first bleed; mouse=M5; tube label=25; name=Age_Chow_M5_1; RAW_FILE_NAME=1C5.mzML SUBJECT_SAMPLE_FACTORS - 2C5 group_mouse:C-M5 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #5- LFD-second bleed; mouse=M5; tube label=55; name=Age_Chow_M5_2; RAW_FILE_NAME=2C5.mzML SUBJECT_SAMPLE_FACTORS - 3C5 group_mouse:C-M5 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #5- LFD-third bleed; mouse=M5; tube label=85; name=Age_Chow_M5_3; RAW_FILE_NAME=3C5.mzML SUBJECT_SAMPLE_FACTORS - 1C6 group_mouse:C-M6 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #6- LFD-first bleed; mouse=M6; tube label=26; name=Age_Chow_M6_1; RAW_FILE_NAME=1C6.mzML SUBJECT_SAMPLE_FACTORS - 2C6 group_mouse:C-M6 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #6- LFD-second bleed; mouse=M6; tube label=56; name=Age_Chow_M6_2; RAW_FILE_NAME=2C6.mzML SUBJECT_SAMPLE_FACTORS - 3C6 group_mouse:C-M6 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #6- LFD-third bleed; mouse=M6; tube label=86; name=Age_Chow_M6_3; RAW_FILE_NAME=3C6.mzML SUBJECT_SAMPLE_FACTORS - 1C7 group_mouse:C-M7 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #7- LFD-first bleed; mouse=M7; tube label=27; name=Age_Chow_M7_1; RAW_FILE_NAME=1C7.mzML SUBJECT_SAMPLE_FACTORS - 2C7 group_mouse:C-M7 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #7- LFD-second bleed; mouse=M7; tube label=57; name=Age_Chow_M7_2; RAW_FILE_NAME=2C7.mzML SUBJECT_SAMPLE_FACTORS - 3C7 group_mouse:C-M7 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #7- LFD-third bleed; mouse=M7; tube label=87; name=Age_Chow_M7_3; RAW_FILE_NAME=3C7.mzML SUBJECT_SAMPLE_FACTORS - 1C8 group_mouse:C-M8 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #8- LFD-first bleed; mouse=M8; tube label=28; name=Age_Chow_M8_1; RAW_FILE_NAME=1C8.mzML SUBJECT_SAMPLE_FACTORS - 2C8 group_mouse:C-M8 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #8- LFD-second bleed; mouse=M8; tube label=58; name=Age_Chow_M8_2; RAW_FILE_NAME=2C8.mzML SUBJECT_SAMPLE_FACTORS - 3C8 group_mouse:C-M8 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #8- LFD-third bleed; mouse=M8; tube label=88; name=Age_Chow_M8_3; RAW_FILE_NAME=3C8.mzML SUBJECT_SAMPLE_FACTORS - 1C9 group_mouse:C-M9 | Diet:Chow | time point:1 Age=Age; Subject_ID=mouse #9- LFD-first bleed; mouse=M9; tube label=29; name=Age_Chow_M9_1; RAW_FILE_NAME=1C9.mzML SUBJECT_SAMPLE_FACTORS - 2C9 group_mouse:C-M9 | Diet:Chow | time point:2 Age=Age; Subject_ID=mouse #9- LFD-second bleed; mouse=M9; tube label=59; name=Age_Chow_M9_2; RAW_FILE_NAME=2C9.mzML SUBJECT_SAMPLE_FACTORS - 3C9 group_mouse:C-M9 | Diet:Chow | time point:3 Age=Age; Subject_ID=mouse #9- LFD-third bleed; mouse=M9; tube label=89; name=Age_Chow_M9_3; RAW_FILE_NAME=3C9.mzML SUBJECT_SAMPLE_FACTORS - 1B10 group_mouse:HFD-M10 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #10- HFD-first bleed; mouse=M10; tube label=20; name=Age_HFD_M10_1; RAW_FILE_NAME=1B10.mzML SUBJECT_SAMPLE_FACTORS - 2B10 group_mouse:HFD-M10 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #10- HFD-second bleed; mouse=M10; tube label=50; name=Age_HFD_M10_2; RAW_FILE_NAME=2B10.mzML SUBJECT_SAMPLE_FACTORS - 3B10 group_mouse:HFD-M10 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #10- HFD-third bleed; mouse=M10; tube label=80; name=Age_HFD_M10_3; RAW_FILE_NAME=3B10.mzML SUBJECT_SAMPLE_FACTORS - 1B1 group_mouse:HFD-M1 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #1- HFD-first bleed; mouse=M1; tube label=11; name=Age_HFD_M1_1; RAW_FILE_NAME=1B1.mzML SUBJECT_SAMPLE_FACTORS - 2B1 group_mouse:HFD-M1 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #1- HFD-second bleed; mouse=M1; tube label=41; name=Age_HFD_M1_2; RAW_FILE_NAME=2B1.mzML SUBJECT_SAMPLE_FACTORS - 3B1 group_mouse:HFD-M1 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #1- HFD-third bleed; mouse=M1; tube label=71; name=Age_HFD_M1_3; RAW_FILE_NAME=3B1.mzML SUBJECT_SAMPLE_FACTORS - 1B2 group_mouse:HFD-M2 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #2- HFD-first bleed; mouse=M2; tube label=12; name=Age_HFD_M2_1; RAW_FILE_NAME=1B2.mzML SUBJECT_SAMPLE_FACTORS - 2B2 group_mouse:HFD-M2 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #2- HFD-second bleed; mouse=M2; tube label=42; name=Age_HFD_M2_2; RAW_FILE_NAME=2B2.mzML SUBJECT_SAMPLE_FACTORS - 3B2 group_mouse:HFD-M2 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #2- HFD-third bleed; mouse=M2; tube label=72; name=Age_HFD_M2_3; RAW_FILE_NAME=3B2.mzML SUBJECT_SAMPLE_FACTORS - 1B3 group_mouse:HFD-M3 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #3- HFD-first bleed; mouse=M3; tube label=13; name=Age_HFD_M3_1; RAW_FILE_NAME=1B3.mzML SUBJECT_SAMPLE_FACTORS - 2B3 group_mouse:HFD-M3 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #3- HFD-second bleed; mouse=M3; tube label=43; name=Age_HFD_M3_2; RAW_FILE_NAME=2B3.mzML SUBJECT_SAMPLE_FACTORS - 3B3 group_mouse:HFD-M3 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #3- HFD-third bleed; mouse=M3; tube label=73; name=Age_HFD_M3_3; RAW_FILE_NAME=3B3.mzML SUBJECT_SAMPLE_FACTORS - 1B4 group_mouse:HFD-M4 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #4- HFD-first bleed; mouse=M4; tube label=14; name=Age_HFD_M4_1; RAW_FILE_NAME=1B4.mzML SUBJECT_SAMPLE_FACTORS - 2B4 group_mouse:HFD-M4 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #4- HFD-second bleed; mouse=M4; tube label=44; name=Age_HFD_M4_2; RAW_FILE_NAME=2B4.mzML SUBJECT_SAMPLE_FACTORS - 3B4 group_mouse:HFD-M4 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #4- HFD-third bleed; mouse=M4; tube label=74; name=Age_HFD_M4_3; RAW_FILE_NAME=3B4.mzML SUBJECT_SAMPLE_FACTORS - 1B5 group_mouse:HFD-M5 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #5- HFD-first bleed; mouse=M5; tube label=15; name=Age_HFD_M5_1; RAW_FILE_NAME=1B5.mzML SUBJECT_SAMPLE_FACTORS - 2B5 group_mouse:HFD-M5 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #5- HFD-second bleed; mouse=M5; tube label=45; name=Age_HFD_M5_2; RAW_FILE_NAME=2B5.mzML SUBJECT_SAMPLE_FACTORS - 3B5 group_mouse:HFD-M5 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #5- HFD-third bleed; mouse=M5; tube label=75; name=Age_HFD_M5_3; RAW_FILE_NAME=3B5.mzML SUBJECT_SAMPLE_FACTORS - 1B6 group_mouse:HFD-M6 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #6- HFD-first bleed; mouse=M6; tube label=16; name=Age_HFD_M6_1; RAW_FILE_NAME=1B6.mzML SUBJECT_SAMPLE_FACTORS - 2B6 group_mouse:HFD-M6 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #6- HFD-second bleed; mouse=M6; tube label=46; name=Age_HFD_M6_2; RAW_FILE_NAME=2B6.mzML SUBJECT_SAMPLE_FACTORS - 3B6 group_mouse:HFD-M6 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #6- HFD-third bleed; mouse=M6; tube label=76; name=Age_HFD_M6_3; RAW_FILE_NAME=3B6.mzML SUBJECT_SAMPLE_FACTORS - 1B7 group_mouse:HFD-M7 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #7- HFD-first bleed; mouse=M7; tube label=17; name=Age_HFD_M7_1; RAW_FILE_NAME=1B7.mzML SUBJECT_SAMPLE_FACTORS - 2B7 group_mouse:HFD-M7 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #7- HFD-second bleed; mouse=M7; tube label=47; name=Age_HFD_M7_2; RAW_FILE_NAME=2B7.mzML SUBJECT_SAMPLE_FACTORS - 3B7 group_mouse:HFD-M7 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #7- HFD-third bleed; mouse=M7; tube label=77; name=Age_HFD_M7_3; RAW_FILE_NAME=3B7.mzML SUBJECT_SAMPLE_FACTORS - 1B8 group_mouse:HFD-M8 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #8- HFD-first bleed; mouse=M8; tube label=18; name=Age_HFD_M8_1; RAW_FILE_NAME=1B8.mzML SUBJECT_SAMPLE_FACTORS - 2B8 group_mouse:HFD-M8 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #8- HFD-second bleed; mouse=M8; tube label=48; name=Age_HFD_M8_2; RAW_FILE_NAME=2B8.mzML SUBJECT_SAMPLE_FACTORS - 3B8 group_mouse:HFD-M8 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #8- HFD-third bleed; mouse=M8; tube label=78; name=Age_HFD_M8_3; RAW_FILE_NAME=3B8.mzML SUBJECT_SAMPLE_FACTORS - 1B9 group_mouse:HFD-M9 | Diet:HFD | time point:1 Age=Age; Subject_ID=mouse #9- HFD-first bleed; mouse=M9; tube label=19; name=Age_HFD_M9_1; RAW_FILE_NAME=1B9.mzML SUBJECT_SAMPLE_FACTORS - 2B9 group_mouse:HFD-M9 | Diet:HFD | time point:2 Age=Age; Subject_ID=mouse #9- HFD-second bleed; mouse=M9; tube label=49; name=Age_HFD_M9_2; RAW_FILE_NAME=2B9.mzML SUBJECT_SAMPLE_FACTORS - 3B9 group_mouse:HFD-M9 | Diet:HFD | time point:3 Age=Age; Subject_ID=mouse #9- HFD-third bleed; mouse=M9; tube label=79; name=Age_HFD_M9_3; RAW_FILE_NAME=3B9.mzML #COLLECTION CO:COLLECTION_SUMMARY Each mouse was fasted four hours prior to each of three retro orbital bleeds CO:COLLECTION_SUMMARY performed over three weeks at 10 AM (Time point 1- Z10), 10 PM (Time point 2- CO:COLLECTION_SUMMARY Z22), and 3 PM (Time point 3- Z15). Blood was collected into BD microtainer CO:COLLECTION_SUMMARY tubes with K2E (K2EDTA), mixed briefly, and stored on ice. All samples were CO:COLLECTION_SUMMARY centrifuged at 7000 RCF for 4 mins at 4°C to separate blood plasma. Plasma was CO:COLLECTION_SUMMARY aliquoted in 50 µL increments, immediately frozen on dry ice, and stored at CO:COLLECTION_SUMMARY -80C for later analysis. CO:COLLECTION_PROTOCOL_ID A00003888 CO:COLLECTION_PROTOCOL_FILENAME NIH Guide for the Care and Use of Laboratory Animals CO:SAMPLE_TYPE Blood (plasma) CO:COLLECTION_METHOD retro bleed CO:COLLECTION_LOCATION Calico Life Sciences CO:COLLECTION_FREQUENCY every week CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS BD microcontainer tube with K2E #TREATMENT TR:TREATMENT_SUMMARY Ten male C57BL/6 mice (Jackson Laboratory, USA) were selected for each of three TR:TREATMENT_SUMMARY groups, to minimize variance in body weight, and eliminate animals that had TR:TREATMENT_SUMMARY fighting wounded. Groups of 8-week-old and 24-week-old mice were fed a standard TR:TREATMENT_SUMMARY lab chow diet (Chow diet 5LOD, LabDiet ) and a second group of 24-week-old mice TR:TREATMENT_SUMMARY fed 10 weeks of a high-fat diet (HFD) containing 60% fat (D12492, Research Diets TR:TREATMENT_SUMMARY Inc.). TR:TREATMENT HFD TR:ANIMAL_FASTING 4 hours prior to sample collections #SAMPLEPREP SP:SAMPLEPREP_SUMMARY This method is based on the protocol Matyash et al. 2008. (Matyash et al. 2008). SP:SAMPLEPREP_SUMMARY Briefly, lipid standards mixture (volumes as described in results) were SP:SAMPLEPREP_SUMMARY extracted by addition of 50% methanol (pre-cooled to -20°C), vortexed for 30 SP:SAMPLEPREP_SUMMARY sec, and incubated on ice for 10 min. The same volume of room temperature MTBE SP:SAMPLEPREP_SUMMARY was added, and the samples were vortexed on the max setting for 30 sec before SP:SAMPLEPREP_SUMMARY centrifuging at 3000 x g for 5 min at 4°C for a complete phase-separation SP:SAMPLEPREP_SUMMARY (Eppendorf R5010 centrifuge with swinging bucket rotor). The maximum volume of SP:SAMPLEPREP_SUMMARY the upper organic phase was pipetted off by hand with a Hamilton glass syringe SP:SAMPLEPREP_SUMMARY until the meniscus of the two phases was reached. The organic phase was then SP:SAMPLEPREP_SUMMARY transferred to a new ice-cold glass sample vial. The remaining sample volume was SP:SAMPLEPREP_SUMMARY subjected to a secondary extraction using MTBE or other chemicals described in SP:SAMPLEPREP_SUMMARY the results section. Then, the second organic phase was removed, combining this SP:SAMPLEPREP_SUMMARY volume with the first organic phase extraction. All sample transfers involving SP:SAMPLEPREP_SUMMARY MTBE-containing solutions were performed with glass syringes rinsed twice with SP:SAMPLEPREP_SUMMARY MTBE and MeOH, between preparation steps. Following both MTBE extractions, the SP:SAMPLEPREP_SUMMARY lower aqueous phase extract was pipetted off with the necessary care not to pick SP:SAMPLEPREP_SUMMARY up the remaining upper phase or disturb the protein pellet. The fraction was SP:SAMPLEPREP_SUMMARY subsequently transferred into a separate ice-cold sample vial. The phase SP:SAMPLEPREP_SUMMARY extracts were then evaporated to dryness under nitrogen flow at 4°C and stored SP:SAMPLEPREP_SUMMARY at -80°C. SP:SAMPLEPREP_PROTOCOL_ID A00003888 SP:SAMPLEPREP_PROTOCOL_FILENAME NIH Guide for the Care and Use of Laboratory Animals SP:PROCESSING_STORAGE_CONDITIONS On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC method for Metabolomics CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um) CH:COLUMN_TEMPERATURE 35 CH:FLOW_GRADIENT t = −6, 80% B; t = 0, 80% B; t = 2.5, 73% B; t = 5, 65% B, CH:FLOW_GRADIENT t = 7.5, 57% B; t = 10, 50% B; t = 15, 35% B; t = 20; 20% B; CH:FLOW_GRADIENT t = 22, 15% B; t = 22.5, 80% B; t = 24; 80% B. CH:FLOW_RATE 150uL/min CH:SOLVENT_A 20 mM ammonium carbonate in water (pH 9.2) CH:SOLVENT_B 100% MeCN CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS The mass spectrometer was operated in positive ion mode using data-dependent MS:MS_COMMENTS acquisition (DDA) mode with the following parameters: resolution = 70,000, MS:MS_COMMENTS AGC target = 3.00E + 06, maximum IT (ms) = 100, scan MS:MS_COMMENTS range = 70–1050. The MS2 parameters were as follows: MS:MS_COMMENTS resolution = 17,500, AGC target = 1.00E + 05, maximum IT MS:MS_COMMENTS (ms) = 50, loop count = 6, isolation window (m/z) = 1, MS:MS_COMMENTS (N)CE = 20, 40, 80; underfill ratio = 1.00%, Apex MS:MS_COMMENTS trigger(s) = 3–10, dynamic exclusion(s) = 25 MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Log2(Top Peak Area) MS_METABOLITE_DATA_START Samples 1A10 2A10 3A10 1A1 2A1 3A1 1A2 2A2 3A2 1A3 2A3 3A3 1A4 2A4 3A4 1A5 2A5 3A5 1A6 2A6 3A6 1A7 2A7 3A7 1A8 2A8 3A8 1A9 2A9 3A9 1C10 2C10 3C10 1C1 2C1 3C1 1C2 2C2 3C2 1C3 2C3 3C3 1C4 2C4 3C4 1C5 2C5 3C5 1C6 2C6 3C6 1C7 2C7 3C7 1C8 2C8 3C8 1C9 2C9 3C9 1B10 2B10 3B10 1B1 2B1 3B1 1B2 2B2 3B2 1B3 2B3 3B3 1B4 2B4 3B4 1B5 2B5 3B5 1B6 2B6 3B6 1B7 2B7 3B7 1B8 2B8 3B8 1B9 2B9 3B9 Factors group_mouse:aY-M10 | Diet:Chow | time point:1 group_mouse:aY-M10 | Diet:Chow | time point:2 group_mouse:aY-M10 | Diet:Chow | time point:3 group_mouse:aY-M1 | Diet:Chow | time point:1 group_mouse:aY-M1 | Diet:Chow | time point:2 group_mouse:aY-M1 | Diet:Chow | time point:3 group_mouse:aY-M2 | Diet:Chow | time point:1 group_mouse:aY-M2 | Diet:Chow | time point:2 group_mouse:aY-M2 | Diet:Chow | time point:3 group_mouse:aY-M3 | Diet:Chow | time point:1 group_mouse:aY-M3 | Diet:Chow | time point:2 group_mouse:aY-M3 | Diet:Chow | time point:3 group_mouse:aY-M4 | Diet:Chow | time point:1 group_mouse:aY-M4 | Diet:Chow | time point:2 group_mouse:aY-M4 | Diet:Chow | time point:3 group_mouse:aY-M5 | Diet:Chow | time point:1 group_mouse:aY-M5 | Diet:Chow | time point:2 group_mouse:aY-M5 | Diet:Chow | time point:3 group_mouse:aY-M6 | Diet:Chow | time point:1 group_mouse:aY-M6 | Diet:Chow | time point:2 group_mouse:aY-M6 | Diet:Chow | time point:3 group_mouse:aY-M7 | Diet:Chow | time point:1 group_mouse:aY-M7 | Diet:Chow | time point:2 group_mouse:aY-M7 | Diet:Chow | time point:3 group_mouse:aY-M8 | Diet:Chow | time point:1 group_mouse:aY-M8 | Diet:Chow | time point:2 group_mouse:aY-M8 | Diet:Chow | time point:3 group_mouse:aY-M9 | Diet:Chow | time point:1 group_mouse:aY-M9 | Diet:Chow | time point:2 group_mouse:aY-M9 | Diet:Chow | time point:3 group_mouse:C-M10 | Diet:Chow | time point:1 group_mouse:C-M10 | Diet:Chow | time point:2 group_mouse:C-M10 | Diet:Chow | time point:3 group_mouse:C-M1 | Diet:Chow | time point:1 group_mouse:C-M1 | Diet:Chow | time point:2 group_mouse:C-M1 | Diet:Chow | time point:3 group_mouse:C-M2 | Diet:Chow | time point:1 group_mouse:C-M2 | Diet:Chow | time point:2 group_mouse:C-M2 | Diet:Chow | time point:3 group_mouse:C-M3 | Diet:Chow | time point:1 group_mouse:C-M3 | Diet:Chow | time point:2 group_mouse:C-M3 | Diet:Chow | time point:3 group_mouse:C-M4 | Diet:Chow | time point:1 group_mouse:C-M4 | Diet:Chow | time point:2 group_mouse:C-M4 | Diet:Chow | time point:3 group_mouse:C-M5 | Diet:Chow | time point:1 group_mouse:C-M5 | Diet:Chow | time point:2 group_mouse:C-M5 | Diet:Chow | time point:3 group_mouse:C-M6 | Diet:Chow | time point:1 group_mouse:C-M6 | Diet:Chow | time point:2 group_mouse:C-M6 | Diet:Chow | time point:3 group_mouse:C-M7 | Diet:Chow | time point:1 group_mouse:C-M7 | Diet:Chow | time point:2 group_mouse:C-M7 | Diet:Chow | time point:3 group_mouse:C-M8 | Diet:Chow | time point:1 group_mouse:C-M8 | Diet:Chow | time point:2 group_mouse:C-M8 | Diet:Chow | time point:3 group_mouse:C-M9 | Diet:Chow | time point:1 group_mouse:C-M9 | Diet:Chow | time point:2 group_mouse:C-M9 | Diet:Chow | time point:3 group_mouse:HFD-M10 | Diet:HFD | time point:1 group_mouse:HFD-M10 | Diet:HFD | time point:2 group_mouse:HFD-M10 | Diet:HFD | time point:3 group_mouse:HFD-M1 | Diet:HFD | time point:1 group_mouse:HFD-M1 | Diet:HFD | time point:2 group_mouse:HFD-M1 | Diet:HFD | time point:3 group_mouse:HFD-M2 | Diet:HFD | time point:1 group_mouse:HFD-M2 | Diet:HFD | time point:2 group_mouse:HFD-M2 | Diet:HFD | time point:3 group_mouse:HFD-M3 | Diet:HFD | time point:1 group_mouse:HFD-M3 | Diet:HFD | time point:2 group_mouse:HFD-M3 | Diet:HFD | time point:3 group_mouse:HFD-M4 | Diet:HFD | time point:1 group_mouse:HFD-M4 | Diet:HFD | time point:2 group_mouse:HFD-M4 | Diet:HFD | time point:3 group_mouse:HFD-M5 | Diet:HFD | time point:1 group_mouse:HFD-M5 | Diet:HFD | time point:2 group_mouse:HFD-M5 | Diet:HFD | time point:3 group_mouse:HFD-M6 | Diet:HFD | time point:1 group_mouse:HFD-M6 | Diet:HFD | time point:2 group_mouse:HFD-M6 | Diet:HFD | time point:3 group_mouse:HFD-M7 | Diet:HFD | time point:1 group_mouse:HFD-M7 | Diet:HFD | time point:2 group_mouse:HFD-M7 | Diet:HFD | time point:3 group_mouse:HFD-M8 | Diet:HFD | time point:1 group_mouse:HFD-M8 | Diet:HFD | time point:2 group_mouse:HFD-M8 | Diet:HFD | time point:3 group_mouse:HFD-M9 | Diet:HFD | time point:1 group_mouse:HFD-M9 | Diet:HFD | time point:2 group_mouse:HFD-M9 | Diet:HFD | time point:3 1_2-O-(1-methylethylidene)-alpha-D-glucofuranose 12.0000 14.0531 13.5075 12.0000 15.5041 13.9574 15.6046 12.0531 14.3335 12.0000 15.2801 12.5683 12.4376 14.4727 12.7401 12.0000 15.5527 13.8696 12.0000 14.9952 14.7024 12.4837 12.0000 15.1902 13.9818 14.4346 12.0000 12.0000 15.0032 13.3226 13.1076 15.8209 14.1299 12.0000 16.0843 15.9536 12.0000 16.3249 13.8993 13.3355 16.1138 15.2615 12.6851 16.2736 14.4070 12.0000 15.1500 14.9745 13.6868 15.0792 14.6066 12.0000 14.3931 15.2790 12.0000 15.1033 14.7121 14.2032 15.4577 16.0347 14.3021 14.9116 13.8770 13.7217 13.6342 13.8290 13.0057 15.9254 15.4405 12.9885 14.3385 15.4434 12.3106 15.9713 16.6925 13.1008 14.4948 12.0000 13.2121 14.9633 13.8814 12.1926 15.3757 16.1654 13.3824 13.0266 15.6822 13.5860 15.1419 14.6831 1H-Indole-3-acetamide 17.0424 17.5268 16.8135 17.5199 17.2587 18.0637 17.3761 17.4753 17.2416 17.3490 17.0260 16.8571 17.0543 17.0431 17.1656 16.9146 16.9180 18.0802 16.7761 17.2191 17.2499 16.7444 16.8098 16.9731 17.3223 16.8956 18.7862 17.2790 16.9548 16.8759 17.2544 16.1000 17.4055 16.8287 16.5664 18.5543 16.4362 17.1013 16.6300 16.8048 16.8839 16.8883 17.0238 16.8766 16.9010 17.4907 16.9136 17.1980 16.8832 17.0405 17.8885 16.8018 16.7400 16.5118 17.2270 17.0701 16.7885 16.6417 17.1316 16.4314 17.4504 17.3841 16.7437 16.8674 17.2000 18.0464 17.5620 17.6607 17.8880 17.2848 16.9959 17.2003 17.6722 17.3908 17.3349 16.1645 16.5266 16.5355 17.1206 16.9865 17.4051 16.6346 16.5876 17.5989 17.3521 17.1765 16.8869 16.6631 16.8869 16.8264 1-NAPHTHYLAMINE 17.4552 17.5174 17.1679 17.5127 17.6474 17.2692 17.6149 17.8061 17.9402 17.2511 17.7140 17.3576 17.3312 17.4650 17.4577 17.1419 17.6415 17.5747 16.9339 17.5080 17.5776 17.5270 17.5511 17.6811 17.4289 17.4841 17.8648 17.4163 17.9634 17.3184 17.4533 17.0999 17.4004 17.2329 17.4979 17.5057 17.3277 17.6116 17.5277 17.3652 17.4560 17.4203 17.0631 17.3931 17.4201 17.8787 17.8850 17.5075 17.5793 17.7541 17.6895 17.5060 17.4231 17.3520 17.6544 17.0771 17.5518 17.3808 17.4306 17.3081 17.6657 18.1015 17.4600 17.5024 17.3882 17.8658 17.5653 17.6326 17.8083 17.5883 17.8350 17.9846 17.7164 17.7028 17.9429 17.0656 17.2311 17.2888 17.5062 17.8077 18.1736 17.4102 17.6404 17.9468 17.5842 17.6695 17.5728 17.3530 17.7358 17.9057 2-Aminoisobutyric acid 21.0557 21.5269 21.0685 21.1439 21.0852 20.8578 21.0127 21.3119 21.3757 21.3777 21.4836 21.3664 21.0553 21.3622 21.0007 20.8881 21.3681 21.1259 21.3154 21.5779 21.5748 21.1513 21.1565 21.3256 21.1960 21.4173 21.4067 20.8181 21.3271 20.8319 20.7230 21.5195 20.8860 21.0401 21.5218 20.9337 20.8215 21.8199 20.9160 21.0819 21.7580 20.9423 20.9540 21.6782 20.9847 20.9520 21.2033 21.0542 21.0591 21.3477 20.9898 21.1503 21.3433 20.9569 20.9045 21.2586 21.1350 20.9833 21.3599 21.2535 21.7126 21.6885 20.8417 21.8044 21.4906 21.2315 21.5019 21.5457 21.1101 21.7197 21.3932 21.2472 21.6148 21.3120 21.0610 21.8447 21.2786 20.7150 21.8183 21.3680 21.6500 21.3532 21.7108 21.2609 21.8157 21.7665 20.8268 21.9032 21.5416 21.0169 2-oxindole 20.8398 19.2779 20.3439 19.7566 19.6672 19.8833 19.9542 20.2752 21.2482 20.3537 19.0767 21.5720 20.3800 18.8784 21.3837 20.3281 18.4735 20.7523 20.9462 19.6679 21.5802 20.1511 19.0093 20.2642 20.7488 18.4815 19.9531 20.3953 19.3090 19.7957 21.1619 19.0065 20.4214 20.8123 20.1261 20.4506 20.5859 20.4582 22.0731 20.9788 19.8303 19.9892 20.4935 19.5888 19.5877 21.0266 20.1811 20.9895 20.5967 20.5118 20.7324 20.6452 20.7968 20.4195 20.4314 19.3389 20.0586 19.9960 20.3115 19.3590 20.1267 20.6621 19.9063 20.0403 20.6773 20.1676 20.5206 20.9598 20.5000 20.3833 20.6362 19.9955 19.4976 19.9013 19.1047 17.4796 18.6703 18.7971 19.8381 19.9689 20.2349 19.7560 20.1917 20.6534 19.6257 19.5754 19.4691 19.0880 19.7218 20.0306 2-Piperidinone 21.9973 21.9348 21.2519 21.1713 21.3080 21.6796 21.1008 22.0446 20.9855 21.9731 21.9479 21.1103 21.5628 22.1307 21.3422 21.7943 21.6602 21.8528 21.7872 22.1790 21.0968 21.9594 21.9799 21.4127 21.4269 21.5743 22.1561 21.7296 21.8357 21.3455 21.3777 21.4969 22.2174 22.0792 21.4502 21.7979 21.9322 21.4943 21.3414 21.7801 21.3342 21.5894 21.5954 21.6838 21.4277 22.2238 21.4035 22.0118 21.5673 21.2158 21.9824 21.9779 21.7645 21.3790 22.0691 20.9998 21.9415 21.8099 21.7547 21.9903 21.7013 21.9989 20.9709 21.5481 22.2362 21.9691 21.2949 21.4879 21.8565 21.9862 22.0686 21.2022 21.9883 21.7509 21.1613 21.6905 22.1564 21.8008 21.5581 22.0043 21.9268 22.0185 22.3655 21.5796 21.3444 21.9755 21.3014 21.5916 22.2142 21.8445 2-Pyrrolidinone 18.5961 17.5833 18.3237 18.3170 17.5526 17.5238 18.5176 17.6710 18.2929 18.6297 17.8439 18.3449 18.3664 17.9317 18.5284 17.9443 17.6531 17.7490 18.6147 17.7771 18.5438 19.0173 17.5166 18.0410 19.3757 17.6511 18.8156 18.3652 18.0262 17.8784 17.9931 17.8138 18.5131 18.6448 17.7184 18.0842 18.4991 17.8568 17.7863 18.4605 17.9234 17.9734 18.3348 17.7840 18.4967 18.8738 18.0112 18.0569 18.8427 17.6088 18.1359 18.5794 17.7046 17.9355 18.8370 17.5361 17.7266 18.4156 18.2794 18.3807 18.1098 17.6154 17.4752 18.0391 17.8801 17.7105 17.6255 17.5312 17.1440 17.9207 17.6617 17.3420 17.8412 17.8679 17.7295 18.7165 18.2753 18.2123 18.2943 17.5278 17.6729 17.6906 17.4796 17.9932 18.4055 17.9943 17.8442 18.0834 17.8238 17.6113 3-hydroxy-2-methyl-4H-pyran-4-one 16.7284 18.3886 17.1868 17.1170 19.2527 18.5382 16.6883 18.9231 17.9976 16.6679 18.6487 16.9775 16.9607 19.7522 16.9131 16.9209 19.0470 17.8704 16.7644 19.0336 18.0495 16.9181 18.4209 18.4361 16.8122 18.5782 17.3958 16.9408 18.5688 17.1653 16.6668 18.3243 16.7574 16.4451 18.9599 18.2116 16.5471 19.3114 17.3586 17.0237 19.4967 18.1408 16.7541 19.1513 17.2892 16.3637 17.6471 17.7571 16.5283 17.5495 17.6280 16.7600 17.7933 17.9545 16.5616 17.6144 18.1235 16.8738 18.3862 18.7286 16.6135 18.3157 16.9802 16.4630 19.1488 17.9710 16.6406 18.9965 18.4023 15.9725 18.1523 17.3106 15.9498 17.9958 17.8107 16.2970 18.2125 16.9190 16.7302 18.2177 17.1717 16.3737 18.0023 18.1338 17.4392 18.3993 17.9165 17.0316 18.1627 18.3387 3-Methylhistamine 16.3818 15.9774 16.0151 15.9767 16.1079 15.9720 15.9586 16.0865 16.0434 18.4752 17.0966 16.5028 16.2856 15.9595 15.9534 17.6550 15.9989 16.7594 17.0384 16.3379 15.9521 18.5326 15.9903 16.1762 18.2774 16.0047 17.9684 16.5990 16.2394 15.9975 16.0496 16.4015 16.2571 16.6334 16.2066 16.0939 17.8975 15.8391 16.3656 16.1586 16.2028 16.1706 15.9941 16.0777 15.8852 16.7872 16.0061 17.4205 16.2139 15.7129 15.9145 15.9059 15.7022 18.1412 16.2144 15.9125 15.8440 16.5039 16.5475 16.6309 16.5671 16.2849 17.6408 16.4750 17.0400 16.2110 18.8662 16.3124 17.5884 17.1531 16.3774 16.6027 16.0787 16.1436 16.4730 17.3124 17.4568 16.5430 16.5744 16.1610 16.1211 17.5491 16.0288 16.5755 16.5617 16.3437 16.5724 16.9962 16.7319 16.8687 3-Methylhistidine 21.7238 22.0148 22.3870 22.1708 22.6205 22.5947 22.3717 22.3609 23.1312 22.1078 22.3922 22.3627 22.1229 22.4743 22.7759 21.8439 22.3280 22.9710 21.5111 22.2578 22.6571 22.3751 22.3624 22.9767 22.3754 21.9627 23.1991 22.2077 22.6092 22.5992 22.7292 22.7543 23.1050 22.7663 23.1405 23.3335 23.1935 23.0382 23.2118 22.8423 23.0623 23.3566 22.8628 23.2283 23.2836 23.6040 23.2376 23.1406 23.1407 22.5963 23.1280 23.3014 22.6102 23.0128 23.2683 22.3101 22.9516 22.9387 23.0512 23.3842 23.1067 23.6608 23.2307 22.5552 23.2419 23.5273 22.8770 23.3565 23.1056 23.0511 23.3233 22.9783 22.7746 23.4639 23.4345 23.1444 23.1792 23.3305 22.8375 23.4505 23.2104 22.6325 22.5770 22.7742 23.5314 23.3917 23.5217 23.3432 23.9862 23.8163 4-Acetamidobutanoic acid 17.9335 17.7135 17.9187 17.9357 17.7217 17.5405 18.4693 17.9171 18.1761 18.0655 17.9675 17.6377 18.0167 18.2352 18.0262 17.6081 17.8003 17.9291 17.7635 18.0355 18.3275 18.2356 17.8461 18.0685 18.4316 17.6279 18.1894 17.8874 17.8266 17.7053 17.5469 17.8025 18.0077 18.0902 17.8355 17.9841 18.0511 18.1713 18.0775 18.0262 17.8441 17.7862 18.0331 17.8737 17.9854 18.1557 17.9487 18.0585 17.9168 17.4441 18.0841 17.8287 17.5734 17.8718 17.9903 17.3779 17.6650 17.8306 17.9109 18.2602 17.8146 18.1918 17.8779 17.6697 18.0305 17.9541 17.9368 18.0527 18.0186 17.4648 18.0237 17.6865 17.3895 17.8820 17.7078 17.9466 18.2243 17.8533 17.8657 17.8775 17.6305 17.6141 17.6410 18.1394 18.0810 17.8426 17.9491 17.8429 18.1235 18.4030 4-Aminohippuric acid 14.8308 13.7016 14.1660 13.4751 14.1379 13.6954 14.0076 13.7055 14.2420 14.2212 13.4236 14.1897 14.3503 13.7991 14.4407 13.6912 12.7126 13.5950 14.5492 14.1619 15.2344 14.3942 13.8769 14.4859 14.7706 13.6871 13.8399 14.0832 13.4180 13.7800 13.1386 13.3404 14.5079 14.4117 13.6494 14.6100 14.2146 13.9312 14.9477 14.4683 13.7906 13.7025 14.4295 14.6672 13.9724 14.1866 13.6141 14.5573 14.2105 13.6646 14.5995 13.7949 13.7822 13.8971 14.7614 12.8811 13.5221 14.2217 13.4360 14.0215 13.4937 13.5825 13.5493 13.5335 14.5013 14.3584 14.1983 14.0277 14.1810 13.3093 13.6768 13.4631 13.5435 13.4717 13.5371 13.6745 14.1376 13.5044 13.8968 12.0000 13.9301 13.3163 12.8550 13.9078 13.6051 13.2600 14.0483 14.1111 13.6695 13.8269 4-Guanidinobutanoic acid 17.5437 16.8397 17.0934 18.0213 16.8122 16.5403 19.0948 16.7072 16.9375 18.1949 17.6112 16.3893 17.8915 17.3574 16.4353 17.5948 17.0563 16.2376 18.0726 17.6030 17.2489 18.3063 16.9882 17.0416 18.6715 16.7481 17.3500 17.8966 16.7579 16.1763 17.2580 17.7801 17.6862 17.9305 17.1183 17.4526 17.7970 18.1053 16.3095 17.5776 17.2272 16.8933 17.4673 18.0216 16.6104 17.9515 17.1349 17.5183 17.7080 16.8865 17.3453 16.7937 17.2273 16.8427 17.5503 16.6730 17.1813 18.0888 17.6656 17.4605 16.7291 17.1717 15.9484 16.6458 16.6950 16.9356 16.5677 15.3963 16.5745 16.7966 17.1455 16.9622 15.7996 15.6523 15.6111 16.9751 16.6609 16.9322 15.7578 16.6974 17.0615 16.3747 17.1784 18.8258 15.3631 16.8364 16.5696 16.2913 17.0473 16.7500 4-Hydroxybenzaldehyde 18.0315 18.1491 18.0191 18.3409 17.8478 17.1824 18.3957 18.0848 18.5505 18.4910 18.2426 18.1762 18.3974 17.7265 18.2727 17.8970 17.9529 17.8218 17.9161 18.0645 18.6635 18.4153 18.0731 18.2451 18.8171 17.8135 18.6093 18.2664 18.5719 17.8643 18.3808 17.6460 18.5373 18.4615 18.1458 18.0221 18.4122 18.1446 18.6025 18.4839 18.0232 18.2523 18.3666 18.4054 18.3688 18.8768 18.5218 18.2724 18.4527 18.1134 18.2928 18.6687 18.0878 18.4470 18.5600 17.9019 18.0482 17.9655 18.1166 18.3743 18.3577 18.8082 17.9524 17.7062 18.5648 18.5565 18.2638 18.4625 18.5667 18.1441 18.4396 18.4787 18.1651 18.4511 18.5785 17.4725 18.1399 18.1851 18.4009 18.1578 18.4977 19.1060 19.0913 19.1482 18.4067 18.5751 18.0152 18.1890 19.2277 18.4601 4-Hydroxyproline 23.6200 22.3324 23.6051 23.5357 22.3844 22.7512 23.7538 22.1403 23.3357 23.8236 22.9832 23.3223 23.8205 22.7868 23.6685 23.2286 22.2135 22.8384 23.6960 22.7808 23.8032 24.2002 22.3612 23.1484 24.3629 22.4980 23.9617 23.7177 22.7238 22.8048 23.2816 22.2689 23.5972 23.7960 22.4590 22.9311 23.5869 22.6466 22.9003 23.5613 22.5973 22.9209 23.5839 22.6084 23.4967 24.1435 22.7108 23.0397 23.9352 22.3590 23.2771 24.0316 22.5779 22.7126 23.8864 22.1074 22.8029 23.5306 23.0614 23.7054 23.2691 22.5593 22.5377 22.9526 22.6294 22.5084 22.8386 22.5753 22.1619 22.7944 22.2398 22.0617 22.8882 22.8303 22.5481 23.8874 23.1850 23.5017 23.2622 22.5708 22.4133 22.6376 21.9523 22.6571 23.7275 22.7345 22.5439 23.2082 22.7138 22.7016 4-Pyridoxic acid 18.8085 18.0230 18.3584 17.8466 17.9526 18.2975 18.7640 18.0801 18.6046 18.6575 18.9351 17.8765 18.7241 18.2231 18.2263 18.7807 18.8623 18.4394 17.8115 18.4386 18.9775 18.0245 18.2324 18.1696 17.7796 17.8091 17.7265 18.1458 18.8457 18.5784 17.4595 17.7012 18.8017 18.2907 18.5951 18.7175 4-QUINOLINECARBOXYLIC ACID 18.5722 17.5275 16.6566 17.3118 15.6245 16.8021 17.2604 18.6709 16.5335 18.9400 17.9088 17.7443 17.8661 17.7723 18.6807 17.4034 17.1436 18.0545 18.3068 18.4944 18.4187 17.9845 17.6134 17.7996 18.1137 17.5366 19.6439 17.3207 16.9434 17.7969 16.7090 16.5911 17.8185 17.6040 16.6996 19.7280 16.3959 17.7348 16.6555 17.4410 16.8989 17.6486 16.8379 17.3518 17.9239 18.3957 16.4058 18.2972 17.3575 17.7411 18.5938 16.7506 17.1740 16.4640 18.3438 16.2292 16.9154 15.8608 16.9393 15.1167 15.9204 15.6620 14.9905 16.3874 17.9912 18.7686 15.1764 15.0552 18.3123 17.5715 15.1384 16.8206 18.2961 14.3861 17.5637 15.8417 16.9528 16.6656 16.9442 15.8781 17.1388 17.0964 16.8158 18.2797 16.7414 17.9742 15.7655 15.8580 15.2282 17.2897 5_6-dihydro-6-methyluracil 16.5921 17.0594 16.5946 17.1115 16.8834 16.4049 17.1267 16.8081 16.7769 17.4878 17.2602 16.6063 17.7885 17.3516 16.7089 16.6963 16.6912 16.0085 16.9993 17.5135 17.3540 17.2501 16.4805 16.6156 17.1350 16.6291 16.9684 16.9895 16.7436 16.0419 16.6139 17.4223 16.9063 17.4544 17.3349 15.9396 16.9712 17.0688 16.4357 17.2103 17.3339 16.8643 17.0873 17.1139 16.5025 16.8882 16.7597 16.5021 16.4300 16.3618 16.4263 16.8241 16.4807 16.2067 16.1992 16.3284 16.5809 17.8050 17.6967 17.8661 15.2544 15.5303 15.5341 15.6152 15.4940 15.7409 15.7944 15.5885 15.6950 15.3959 15.5481 15.2634 15.4711 15.4882 15.3222 15.5680 15.5031 15.3925 15.3760 15.6023 15.3300 15.4566 15.4710 15.5321 15.8586 15.4055 15.4823 15.9422 15.8522 15.5619 5-Aminolevulinic acid 17.2754 16.8288 17.4019 17.3466 17.2936 16.9720 17.8126 17.2514 17.6043 17.6567 17.6629 17.2212 17.7181 17.4241 17.6487 17.1660 17.0932 17.2419 17.4539 17.4429 17.7498 18.0150 17.1662 17.5737 18.0688 16.9412 18.1175 17.4981 17.2395 17.2285 17.2682 17.0734 17.9612 17.5481 17.1471 17.3772 17.3064 17.2244 17.2672 17.6249 17.2644 17.3881 17.4190 17.1084 17.6936 18.0757 17.2511 17.3128 17.7410 16.8150 17.3953 17.7587 16.7440 17.1402 17.6702 16.6245 17.0859 17.8416 17.6604 17.9529 17.3525 17.4515 16.8064 16.7782 17.1050 17.0402 17.0979 17.2634 17.0157 17.1633 17.2576 16.6537 16.9348 17.1808 16.9427 17.5689 17.3364 17.3742 17.1189 17.1054 16.9990 17.0857 17.0685 16.9529 17.6094 17.2384 16.9542 17.4303 17.5705 17.1683 5-VALEROLACTONE 14.8610 14.4907 14.5444 13.6707 14.5393 13.8883 14.5375 14.1471 14.2765 14.6743 13.7493 13.3955 15.3943 13.6911 13.8184 14.0832 13.5643 13.9743 15.0231 13.5672 15.0402 14.7894 13.4765 14.3549 15.4377 13.9294 14.5431 15.0096 12.3613 12.6216 13.8322 14.6102 14.4954 13.9859 12.4197 14.1662 14.8347 14.1052 14.4779 14.7019 13.9552 13.7818 14.5556 14.2453 13.9210 14.9900 15.1030 13.9237 15.3317 13.9614 14.7206 14.2334 14.0990 13.7771 14.1354 13.8405 13.6686 16.2672 12.7705 15.2006 15.3105 13.7785 14.0475 13.6415 13.6692 13.6544 14.2912 13.3450 13.7160 13.6479 13.5517 12.9006 13.5006 13.9008 13.7335 13.5670 13.7902 13.0452 13.8159 13.3825 13.9549 16.5272 13.5486 15.2775 13.8768 13.6069 13.3324 13.9852 13.0123 13.9995 7-Methylguanine 18.3298 17.9771 18.0852 18.1431 17.9348 17.7139 18.1687 17.8737 18.0764 18.3137 18.0979 17.8985 18.5820 18.1787 17.9396 17.9762 17.8093 17.7923 18.3421 17.9232 18.2803 18.3124 17.8082 17.9562 18.5459 17.8040 18.3518 18.2591 17.9296 17.8645 17.8335 17.7680 18.3208 18.4045 18.1042 17.9417 18.2724 18.1313 17.9460 18.0175 18.1073 17.7571 17.9053 17.9525 17.8268 18.1537 17.9906 17.9675 17.8874 17.7185 17.8047 18.1561 17.7519 17.8898 18.0102 17.5991 17.8056 18.1936 18.2859 18.2541 17.9943 18.3389 17.6982 17.7324 18.0057 17.7792 18.0849 17.9972 18.1738 17.7301 17.8861 17.6418 17.4406 17.7038 17.4939 18.1021 18.2986 17.8406 17.9461 17.9078 17.6932 17.5994 18.1049 18.3067 17.9588 17.8909 17.7223 18.1478 18.1736 18.0055 Acetoacetic acid 16.5307 16.4400 16.4492 16.5128 16.1445 16.3972 16.9324 16.6063 17.1713 17.1087 17.0070 16.6891 16.7400 16.4721 16.8939 16.4403 16.2583 17.0293 16.2012 16.6242 17.2602 17.2741 16.9627 16.6996 17.2216 16.3323 17.4678 16.6537 16.7503 16.5342 16.9903 16.2463 17.7260 17.1467 16.4235 17.0313 17.1292 16.4589 16.9692 17.3447 16.2976 16.8644 16.8088 16.3856 17.2128 18.0017 16.7441 17.1983 17.4688 16.5224 17.1805 17.4970 16.6798 16.4340 17.7039 15.7273 16.7758 17.5524 16.8580 17.2849 16.6587 16.7519 16.3670 16.6144 16.7771 16.9239 17.0523 16.1907 16.5573 17.0712 16.7184 16.4855 16.7401 16.4082 16.2295 16.6652 16.1649 16.8466 16.6528 16.4474 16.5996 16.9403 16.5202 17.0789 16.6004 16.2534 16.0510 16.4706 16.3439 16.5036 Acetylglycine 21.3136 22.3446 22.1275 21.2756 22.4436 22.3660 21.3749 22.6156 22.5790 21.2631 22.5442 20.9564 21.8369 22.7813 21.7574 20.5072 22.4050 22.4206 21.5200 22.7370 22.6432 21.5409 22.3921 23.0193 21.6687 22.4041 22.5299 20.9570 22.7192 22.0645 20.9047 22.1983 22.1039 21.5214 22.5833 21.0425 23.2400 21.9261 21.6115 22.8386 22.6421 21.6828 22.7969 22.0966 22.5388 22.3937 21.5526 22.2102 22.5423 21.9182 22.3739 22.5854 21.1823 22.1572 22.6802 21.6224 22.3095 23.1191 20.3264 22.3956 21.0885 20.6353 22.1549 21.7507 20.0136 22.0520 21.6783 20.3688 22.1758 21.3882 20.2363 22.1542 21.7654 21.5398 22.3156 21.8288 20.1706 22.1698 21.2387 20.8329 21.8608 21.9292 21.8256 22.6005 21.8325 21.0894 22.2679 21.8678 Adenosine 18.3843 17.3521 17.5201 17.9280 16.9711 16.7584 17.2937 16.9744 16.9811 21.3944 19.6252 17.3810 18.6111 16.5217 15.9910 20.7651 16.2180 19.6316 20.3976 17.6379 17.0349 21.6128 17.6004 17.0846 21.0009 17.2009 20.3530 19.1892 18.0029 16.9092 16.7938 17.0153 17.2009 17.5709 16.5242 16.6049 20.4260 17.1732 17.9454 16.9596 16.1698 16.9491 17.0772 17.0565 16.5052 19.1115 16.8088 20.7113 17.7775 16.2661 16.6521 17.3518 16.6022 20.8223 18.1893 16.8617 17.2475 16.6962 17.2675 17.3624 17.0196 16.6452 18.7889 16.9301 17.4345 15.6774 20.5054 16.2308 19.5190 18.7804 15.9480 15.4574 16.9583 16.3685 15.6104 17.0648 16.7462 16.4454 17.2618 15.8046 15.8809 18.8059 16.4623 17.4809 17.7524 16.2141 15.5985 17.6055 16.9922 16.7671 Adenosine diphosphate ribose 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 14.3595 12.1233 12.0000 12.0000 12.2348 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 13.9060 12.0000 12.8829 13.0494 12.2882 12.9777 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0590 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 13.2677 12.8941 12.5464 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.5479 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.6381 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 Adenosine monophosphate 16.6277 16.5287 16.4526 15.6786 14.6236 15.2422 16.0933 16.2785 15.8709 20.9696 19.5235 17.4351 17.0117 14.6977 17.0518 19.3538 16.0706 19.2539 19.0814 17.7527 16.2817 21.0889 16.3184 17.2104 20.7549 16.9314 20.4879 18.1093 17.8282 15.3070 15.9943 15.8306 16.1950 17.7670 15.1877 16.8297 20.2938 16.1310 18.4759 17.0351 15.5886 17.2084 16.2298 15.8989 16.7522 19.5219 15.2088 20.3029 17.5194 15.1522 16.2303 16.8280 15.6360 21.2456 17.5744 14.8918 16.0530 15.1910 16.0306 17.7391 14.9910 12.0000 19.7164 16.3813 17.5734 14.8493 20.8052 15.1955 19.7785 18.9300 12.0000 12.1519 16.5058 14.0654 13.6039 16.3595 16.7018 16.8657 16.8420 14.4563 12.0000 19.5245 13.2703 16.9202 17.4666 16.4564 15.0788 17.0145 14.7388 16.3319 Adenosine triphosphate 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 13.1081 12.0000 16.3844 13.8587 12.0000 12.0000 12.0000 12.0000 12.6910 12.0000 12.0000 12.0013 12.0000 12.0000 16.5156 12.0000 12.0000 15.0399 12.0000 14.2052 12.0000 12.1373 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 14.6126 12.4129 12.0000 12.1187 12.0000 12.0000 12.0000 12.0000 12.0000 13.7144 12.8315 12.7514 12.0000 12.0000 12.0000 12.0000 12.0000 16.1801 12.0000 12.0000 12.0000 12.0000 12.0000 12.8263 12.0000 12.0000 12.4212 12.0000 12.0000 12.0000 14.2103 12.0000 12.0819 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 ADP 12.9763 12.0851 13.0460 12.0000 12.4478 12.0000 12.6153 13.3239 12.5278 18.3417 15.7984 13.0803 13.4890 12.8389 12.8452 15.6105 12.8906 15.3357 15.2086 14.0638 12.6381 18.3304 13.3371 14.0031 17.7420 13.5106 17.0182 14.3797 14.4270 12.0000 12.4929 12.0000 12.6173 14.0751 12.9628 12.8964 17.0418 13.5512 14.1890 13.7591 12.6779 13.5744 12.3271 13.1308 12.6902 16.0830 12.2263 16.4923 14.2636 12.0000 12.9373 13.5175 12.0000 18.3431 14.3687 12.0000 12.0000 12.0000 12.2154 14.6435 12.5444 12.0000 15.6810 12.0000 13.9787 13.3318 17.2185 13.4079 15.5109 14.6603 12.0000 12.3820 12.5867 12.3990 12.0000 12.0000 13.4184 13.6972 13.0692 12.6945 12.0000 15.5786 12.0102 13.5563 13.7788 12.4845 12.0000 13.1641 12.0000 13.4507 Alanyl-Glutamine 17.0272 17.1396 16.5948 16.3156 16.7013 17.0377 17.0716 17.7607 17.1625 16.7937 17.8588 16.4422 17.3217 18.0249 16.8305 16.6583 16.7210 17.5530 16.7558 17.7434 17.1835 17.5385 17.6519 16.7277 16.4086 16.0766 17.7159 16.7688 16.8990 16.4357 16.4378 15.6720 17.4735 16.8641 16.9010 17.9725 17.6162 17.4381 16.6899 16.9235 17.4149 17.0968 16.2899 17.8005 17.1153 18.6299 16.9524 17.5823 17.0343 16.9573 18.2117 17.8004 17.2720 16.5488 17.6863 16.7885 18.0020 16.0560 16.7703 17.7916 19.3112 20.2439 18.8925 18.3628 20.6125 20.2554 18.9628 19.6762 20.2176 19.9121 20.5083 19.1814 19.2884 19.2930 18.9848 16.4818 18.6577 19.4369 18.8393 19.5687 20.4506 20.3195 21.1986 20.6935 19.2065 19.8684 18.9573 18.6243 19.5308 19.7012 Alanyl-Methionine 16.6548 15.8008 17.0111 16.4329 16.6688 16.5689 15.9323 16.4878 16.1857 16.9714 15.8458 16.0109 16.1070 16.3852 16.9928 16.8566 16.6450 17.0360 16.2396 16.1879 16.8632 16.1447 16.9591 16.5552 14.2488 16.6160 16.7195 16.7574 16.1911 16.3515 14.0563 13.5435 16.1731 15.3425 14.9545 17.1585 16.3210 16.6340 16.4704 14.9834 15.7156 16.4241 14.8165 15.7411 16.1549 15.2404 17.1004 16.2839 15.7729 17.3670 17.4120 16.2847 16.5917 14.5712 15.8210 16.6286 17.1523 13.3870 14.4878 16.7403 15.5301 15.6545 15.5281 15.4138 15.7575 15.9553 13.2790 15.5015 14.0144 16.1425 15.9981 15.3872 15.1434 15.9553 16.3675 13.6092 16.1892 17.3074 15.4989 16.1164 16.2257 16.9985 15.4124 16.1245 15.9868 15.5580 17.1817 14.7367 15.6310 15.6202 Allantoin 19.6527 20.3022 20.3892 20.1839 20.4775 19.7881 20.8028 20.3218 20.6393 20.3247 20.7372 19.8164 20.5694 20.5685 20.5302 19.7883 20.1555 20.3510 19.5771 20.7709 20.7009 20.6178 20.6965 21.0047 20.7096 20.0744 20.4232 20.1524 20.5959 19.9829 21.2210 20.5425 20.7205 20.5474 20.8654 20.8474 20.6197 20.4462 20.7444 20.5315 20.4212 20.5513 20.7069 21.0539 20.5154 20.8636 20.2536 20.6910 20.8829 20.1007 20.3917 20.7312 19.6515 20.5356 20.6861 21.1383 21.2486 20.2885 20.3536 19.1500 20.1395 20.3671 19.6720 20.3107 20.2450 19.9311 20.5598 19.7796 19.6488 20.2580 20.2116 19.7850 19.8314 20.6245 20.1735 20.7405 19.9123 20.2297 20.8106 20.7659 20.5129 20.4287 20.2329 19.8830 20.7671 20.6088 Aminoadipic acid 19.9628 20.2404 19.9995 19.3926 19.6673 19.9819 20.1711 18.8987 Anserine 17.4674 17.0002 17.9976 17.8426 17.4209 17.5850 18.2526 17.2119 18.5181 17.9507 17.2061 17.7534 17.7023 17.6657 18.2876 17.1468 17.3194 18.0406 17.3199 17.3092 18.5526 18.3479 17.2018 18.2937 18.3956 17.0676 19.0540 17.4912 17.7259 17.5041 18.6396 17.6516 18.8036 19.0173 18.6751 18.9190 19.0128 18.6291 18.5902 18.7910 18.4260 19.0439 18.7284 18.4145 19.0168 19.5938 18.6565 18.6679 19.1318 17.9436 18.8799 19.2160 18.0124 18.3797 19.0389 17.5786 18.5904 18.6899 18.2719 18.8859 18.9282 18.6886 18.6956 18.3836 18.4601 19.0228 18.6772 18.4530 18.6316 18.5100 18.5088 18.2010 18.2599 18.2892 18.6620 18.8337 18.3042 19.1584 18.8031 18.3428 18.6973 18.8065 17.8188 18.8659 19.5450 18.7001 18.9945 19.2349 18.9802 19.2774 Betaine 28.7704 28.8339 28.6883 28.5565 28.2923 28.5042 28.6300 28.7175 28.9666 28.5761 29.0591 28.4762 28.3835 28.3941 28.8736 28.3674 28.5114 28.8646 28.3628 29.0228 28.8821 28.9276 28.7350 29.1805 29.3695 28.8951 29.2865 28.6317 29.1829 28.7610 28.4044 29.0588 29.1174 28.7048 28.9743 28.7526 28.4786 28.8185 28.5195 28.6657 28.9814 28.5791 28.8481 28.9973 28.9018 28.9132 28.9710 29.3050 28.7966 28.7249 29.1991 28.7351 28.6150 28.8223 28.6334 28.4550 29.0196 28.3714 29.1036 29.0160 28.6020 29.0575 28.2442 28.0636 28.5968 28.6661 28.2658 28.6565 28.5459 28.6956 28.7612 28.2937 28.3200 28.6453 28.3703 28.3694 28.3482 28.3257 28.3849 28.6852 28.3475 29.3899 29.3973 29.4181 28.5083 28.5347 28.3404 28.3021 28.6184 28.3874 Butanal 19.5453 19.4698 19.4421 19.2091 19.4223 19.4332 19.2357 19.4285 19.3466 19.6296 19.5184 19.4773 19.4959 19.3406 19.4087 19.4843 19.3931 19.4646 19.4533 19.3541 19.2779 19.2032 19.4156 19.3187 19.3459 19.2549 19.8465 19.4302 19.3080 19.4038 19.2715 19.2895 19.4557 19.4535 19.4784 19.5381 19.3681 19.5832 19.2045 19.3813 19.2185 19.2280 19.1318 19.5181 19.6127 19.5725 19.3551 19.5113 19.4544 19.3863 19.4993 19.4738 19.4947 19.3919 19.6138 19.4382 19.3994 19.2358 19.9397 19.3646 19.4231 19.8321 18.8647 19.3301 19.6496 19.5732 19.2785 19.2528 19.5046 19.4342 19.4270 19.0976 19.3864 19.2794 19.4746 19.4126 19.5137 19.3529 19.3501 19.2182 19.4304 19.3924 19.5341 19.3259 19.4091 19.3989 19.2946 19.0562 19.3714 19.4529 Carnosine 16.2863 15.5496 16.1602 16.4935 16.1074 16.2501 17.0638 16.0204 17.0914 17.0034 16.6054 16.3885 16.7566 16.8124 17.1406 15.6510 15.9824 16.5682 16.4690 16.5070 17.2487 17.4314 16.0975 17.0822 17.1855 16.0758 17.6033 16.2546 16.3650 16.2379 16.6117 15.9879 17.4013 17.1450 16.7217 17.2774 16.8901 16.7825 16.7160 17.0453 16.7489 17.1683 16.8450 16.7335 17.3369 17.9378 16.8561 16.8605 17.1556 16.0937 17.0351 17.2742 16.0836 16.4871 17.2417 15.5403 16.8151 16.9232 16.7273 17.5396 16.4052 16.2769 16.1638 16.3169 16.4153 16.8742 16.1657 15.9852 16.1466 16.3434 16.1810 16.0193 15.9122 16.1356 16.5336 16.7562 16.4520 17.5062 16.3469 16.2532 16.4173 16.4875 15.8298 16.6357 17.2413 16.6294 16.6971 17.0783 16.8813 17.1411 CHOLINE 24.9133 25.0795 24.9654 24.8115 24.6657 24.4692 24.8451 25.0131 25.1658 24.6901 25.3352 24.7690 24.6835 24.9628 25.3277 24.6405 24.7154 24.8081 24.7046 25.2462 25.2927 25.0523 24.9595 25.3626 25.0887 25.2430 25.7071 24.9528 25.3634 25.0894 24.4296 24.9042 25.2359 24.7156 25.0153 24.5941 24.5214 25.0030 24.6572 24.6583 25.1904 24.7108 24.7664 24.8850 24.8137 24.8773 24.9728 25.1147 24.4582 24.9090 25.0976 24.6152 24.7977 24.7814 24.7135 24.5340 24.8920 24.3198 25.2697 25.0578 24.5376 25.0617 24.4557 24.1131 25.0336 24.6151 24.2968 24.5716 24.5866 24.4909 24.7305 24.4800 24.1342 24.4600 24.1902 24.5315 24.9971 24.3858 24.4238 24.7699 24.4418 25.0419 25.4317 25.2756 24.6093 25.1451 24.3818 24.5631 25.4071 24.6014 Cinnamic acid 16.3114 16.8752 16.4657 16.3265 16.8026 16.2265 16.5318 16.9842 16.9597 16.4117 16.7934 16.0934 16.5140 16.8542 16.7836 16.2268 16.6450 16.5792 16.2183 16.8231 16.6261 16.6304 16.6702 16.5596 16.6712 16.6594 17.0085 16.5084 17.2004 16.5051 16.4521 16.6268 16.9089 16.6515 17.0069 16.4282 16.6327 16.9495 16.5465 16.4749 17.0162 16.5394 16.4138 16.8512 16.5180 16.5729 16.8939 16.5097 16.5188 16.9511 16.7889 16.5222 16.5528 16.6943 16.5215 16.2513 16.7034 16.5783 17.0236 16.9376 16.1827 16.9173 16.2405 15.8025 16.6712 16.3727 16.3862 16.7140 16.4661 16.2855 16.4939 16.4094 16.1720 16.4542 16.5041 16.2634 16.4198 16.2546 16.2753 16.9942 16.5164 16.7618 17.0542 16.4833 16.5101 16.6194 16.0954 16.0913 16.8864 16.5736 Cortisol 14.7546 16.8158 15.9384 14.9031 15.7279 14.8614 15.1465 16.2034 16.2820 13.2079 15.9355 14.0178 13.5160 15.0110 14.2714 14.1811 15.8688 16.5376 13.0328 15.2724 15.9790 14.5078 15.7059 15.6539 14.0331 15.9588 16.1201 15.4252 16.3736 16.6727 14.6560 15.7827 15.8313 12.0000 15.9929 15.4972 15.5815 16.5851 15.8881 12.0000 15.9900 14.6581 12.0000 15.7866 14.7502 13.2088 16.1125 15.7830 15.1251 16.1470 15.8176 13.5951 15.9888 15.9697 14.0162 15.6636 15.5221 13.4902 15.8724 15.7260 15.9862 16.5090 16.0704 13.8824 14.5568 16.3150 15.0689 16.3346 16.9795 15.7423 16.2444 17.1073 14.8184 15.8682 16.8415 12.0000 12.0000 12.0000 14.9977 16.1538 17.0900 15.1909 17.3776 16.4399 12.0000 12.0000 14.4785 12.0000 12.0000 14.9073 CREATINE 18.2325 18.6297 16.8062 17.8605 18.1047 16.3139 18.1822 18.4534 18.5619 18.7439 19.1679 17.1316 17.5302 18.5656 17.7620 16.8693 18.2075 17.4852 17.8714 18.6839 18.9081 18.9292 18.7061 18.4577 18.7783 18.0683 18.8035 17.3820 19.2112 17.3053 16.9642 18.1691 17.4764 17.5918 18.7172 18.3667 18.4685 18.2853 17.8118 18.1591 18.2164 18.8994 17.5862 18.6062 18.4837 19.0659 18.2969 18.3846 18.6030 17.7400 18.0799 17.6020 17.6887 17.9876 17.9633 17.2457 18.3419 17.2352 19.1517 18.6623 16.8203 17.5734 16.0206 14.6660 15.8518 17.2919 15.9677 15.8057 16.2298 16.4064 16.8218 16.5535 15.4706 16.7622 17.0315 14.8628 17.6148 17.7527 16.6708 17.8796 17.8280 17.8776 18.6325 18.5779 17.6968 16.8440 16.7629 16.7834 17.9209 17.8767 Creatinine 25.4261 25.0038 25.1509 25.2545 25.0893 25.1162 25.3140 25.0017 25.2986 25.3559 25.0495 25.1152 25.5153 25.3688 25.3131 25.1408 25.1162 25.0575 25.3742 25.2561 25.5898 25.5251 25.1522 25.2354 25.7895 25.0141 25.6600 25.3627 25.2640 25.0429 25.0780 24.9871 25.2507 25.4556 25.2866 25.3132 25.3274 25.3169 25.0483 25.1947 25.2810 25.3131 25.1736 25.2174 25.1660 25.5623 25.2014 25.3236 25.3228 24.9872 25.2546 25.5080 25.1564 25.1068 25.4693 24.9099 25.0828 25.1337 25.2669 25.2417 25.2149 25.5497 25.1257 25.1129 25.4394 25.4341 25.2229 25.2126 25.4414 25.0701 25.2950 25.1539 25.0555 25.0898 25.0813 25.3167 25.3253 25.1970 25.3035 25.3035 25.2731 24.8891 24.9639 25.4203 25.3978 25.2698 25.2475 25.3026 25.4328 25.4932 Cyclic AMP 16.0507 16.1908 16.0202 16.0600 15.4824 13.9648 16.6892 16.2577 16.5562 16.4242 16.3066 15.8773 16.2477 16.2604 16.0377 15.8624 16.4206 16.1969 15.9288 16.5740 16.5054 16.4292 16.3586 16.0314 16.4500 16.0119 16.9971 16.4716 16.9228 16.2460 15.6056 14.8803 15.8402 15.3362 15.1095 14.9876 16.0218 15.7753 15.4781 15.7255 15.5729 15.5970 15.2492 15.2454 15.4376 16.6373 15.8319 15.8056 15.9530 15.2431 16.1009 16.2608 15.3523 15.5924 15.8586 14.9879 15.5775 15.1737 16.0478 16.2558 14.8150 15.5689 14.7299 14.9994 14.7482 14.5601 14.5749 14.3220 14.3114 14.8616 15.6004 14.7177 15.0056 14.8765 14.3158 14.4740 15.1344 14.4168 14.5953 15.1487 15.1469 14.9078 14.9392 14.1269 15.3216 15.6243 14.1650 15.3512 15.1571 14.8289 Cytosine 18.5629 19.5842 18.9289 18.5776 19.3386 18.4722 18.8908 19.3713 19.0210 18.4654 19.7278 18.4727 18.8860 19.6522 19.0802 18.2252 19.1891 18.4896 18.4385 19.9452 19.2458 18.9868 19.7062 19.4737 18.6754 19.6359 19.4294 18.4901 19.8455 18.5420 18.7732 19.3114 19.5299 18.9481 19.7007 19.0841 18.7634 19.6011 18.8432 19.0963 19.8057 19.0028 19.0273 19.6841 19.3695 19.0462 19.6987 19.2762 18.8107 19.5192 19.2562 18.8801 19.1619 19.1066 19.0256 19.1084 19.4141 18.8652 19.8850 19.8087 18.3766 19.3622 18.4468 18.1794 18.8739 18.6712 18.0101 18.7576 18.4104 18.3853 18.9826 18.4717 18.3191 18.7872 18.4954 19.2779 19.3535 18.9301 18.5877 19.2875 18.3596 19.3689 20.5215 19.2137 19.3956 19.7186 18.4542 19.0879 19.4920 18.7195 D-ALANINE 26.3350 25.3651 26.2585 26.5563 24.5952 24.9482 26.5737 24.7083 26.0881 26.3653 25.0240 26.1269 26.4046 24.8346 26.2640 26.0437 24.9753 25.5495 26.2138 25.4118 26.2425 26.7907 25.3852 25.7732 26.9482 25.2237 26.9403 26.5591 25.7189 25.8394 26.3413 25.0522 26.1621 26.7490 25.5028 25.6906 26.7236 25.8066 26.0205 26.3771 25.7279 25.9278 26.5606 25.9490 26.3509 27.1601 25.9160 25.8215 26.8811 25.6160 25.9541 26.8721 25.6273 25.5620 26.7957 25.3367 25.7355 25.8703 25.4663 26.0084 26.4830 26.4683 25.9327 26.0236 25.4686 25.7944 26.3357 25.6108 25.1223 26.3951 26.0507 25.5864 26.4369 25.8633 25.4036 26.2316 25.2877 25.6188 26.2159 25.9182 26.3102 26.4483 26.3185 25.8069 26.8922 26.2313 25.3929 26.5747 26.4733 25.6468 Deoxycytidine 20.8122 20.8791 20.8306 20.9566 20.7679 20.6952 21.1454 20.5678 20.7078 20.8585 21.0071 20.7340 21.0202 20.8376 20.9351 20.6961 20.5129 20.6013 20.7961 20.9964 20.8165 20.9339 20.7301 20.7883 21.1772 20.9294 21.1984 20.9009 20.8265 20.3721 20.4075 20.7530 21.0315 20.8035 20.7825 20.4946 20.7296 20.2764 20.3885 20.7423 20.8470 20.5541 20.4960 20.5632 20.6550 20.6884 20.5416 20.6595 20.7142 20.3819 20.8218 20.8172 20.3246 20.7071 20.6394 20.1339 20.6237 20.9852 21.2125 20.8010 20.5065 20.9261 20.5503 20.4023 20.6756 20.7530 20.5031 20.6556 20.6688 20.5498 20.6522 20.4393 20.2968 20.5265 20.6668 20.8678 20.9204 21.0145 20.7863 20.7449 20.4849 20.4745 20.9023 20.6561 20.9939 20.5482 20.7451 20.6451 20.6484 20.7520 Deoxyuridine 16.0450 15.3660 16.4629 16.5569 15.9435 15.8391 16.3183 15.6905 16.3222 16.5333 16.0007 16.2728 16.5379 15.6780 15.6675 16.2508 15.4513 15.2047 16.2343 15.8049 16.6161 16.1370 15.1934 15.5900 16.2529 15.5815 16.6401 16.3542 15.6561 15.2297 16.1254 16.2234 16.1463 16.4411 16.0797 16.0646 16.1861 15.6339 15.4083 16.3781 15.9625 15.7346 16.2139 15.9108 16.4480 15.9707 15.8219 15.6874 16.0249 15.1982 15.7576 16.1791 15.2066 15.7528 16.0131 15.3730 16.1166 17.4135 15.8694 17.1035 16.1813 16.4573 15.4670 16.0980 16.1868 16.0482 16.0297 16.2956 15.9994 16.0496 16.1635 16.1510 15.8768 16.1539 15.7046 17.1804 16.8090 16.1494 16.1277 15.9452 16.3305 16.4528 16.4281 16.4425 16.7767 16.3153 15.9352 16.5652 16.3962 15.8911 Dihydrouracil 15.2536 15.1882 14.4703 14.5193 14.3920 15.0215 19.0617 15.2114 14.6691 16.8033 15.3405 13.4670 15.5911 15.5846 13.7492 15.2608 14.6270 15.2715 15.2833 15.1879 14.0676 15.3389 15.3412 15.6556 15.3321 13.2965 17.0870 15.4482 14.8700 14.3847 15.1414 14.8911 15.4419 15.4855 14.2938 15.4288 15.4493 15.2033 14.5738 14.9019 13.8464 14.0134 15.0092 15.3240 13.7813 15.4641 14.5398 15.1244 14.5277 14.2506 15.3388 15.2955 15.2782 13.6924 15.9393 14.1267 16.6918 15.2616 14.0665 15.2976 14.2208 16.8671 14.5023 13.9061 15.3705 15.1312 14.6260 13.7071 15.3001 15.0628 14.8585 14.5390 15.2955 13.2716 13.5610 15.0383 15.2168 15.0014 13.5233 13.4839 15.0454 15.1626 16.6281 14.1853 14.2027 15.0656 14.1271 13.6864 15.1105 14.9664 Dimethylglycine 23.9118 24.3884 24.0695 24.0656 24.6032 24.4513 24.2563 24.5859 24.7560 24.1689 24.9257 23.8224 23.9146 24.7792 24.4754 23.7765 24.5765 24.5159 23.7262 24.8062 24.2160 24.3707 24.8588 24.8265 24.4755 24.5965 24.5796 24.0917 24.8944 24.3002 23.5922 24.2086 24.4207 23.9523 24.7802 24.4774 23.8808 24.5255 24.0441 23.9602 24.6424 24.2745 23.8801 24.4865 24.2567 24.2342 24.4479 24.7366 23.9485 24.3376 24.8060 24.0186 24.2231 24.6454 23.9308 23.8931 24.6182 23.9421 24.7943 24.5294 24.0216 25.0221 24.4602 23.5758 24.5032 24.9434 23.9339 24.9784 25.1075 24.1356 24.8279 24.6349 23.7514 24.7918 24.7181 24.5328 24.8281 24.5126 24.0695 24.7737 24.2209 24.4759 24.4620 24.9176 23.9674 24.3102 24.4719 23.7551 24.5250 24.8045 Flavone 13.2769 12.0000 12.0000 13.2736 12.0000 12.6955 12.0000 12.0000 12.0000 13.6691 12.8574 12.0913 14.1383 12.0000 12.0000 12.6224 12.0000 14.6231 14.4405 13.3197 16.5740 14.2033 12.0000 16.3469 12.0000 12.0000 12.5597 14.1475 12.0000 12.0000 13.5092 12.0000 12.0000 13.9691 12.0000 12.0000 14.2406 12.7948 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 13.5069 13.2511 19.8912 14.4019 13.5591 19.2777 14.0711 13.9179 18.7460 13.9490 12.7396 12.0000 12.0000 12.0000 12.0000 19.6297 20.1426 18.8974 19.7011 20.2309 19.3087 19.6817 20.0867 19.3362 19.4985 19.8517 18.8655 18.8248 19.3099 18.6613 18.0645 18.3810 18.7405 19.2031 19.3471 18.8099 19.2338 19.5987 19.3734 18.3074 18.7952 18.9357 18.9952 19.3171 19.5028 Gamma-Aminobutyric acid 20.4626 20.3711 20.4850 20.3435 20.6616 20.2892 20.3400 20.3521 20.3104 20.4626 20.4129 20.4903 20.5622 20.4719 20.2852 20.4238 20.4520 20.3587 20.3975 20.3624 20.3321 20.5674 20.4815 20.3590 20.3285 20.4673 20.4346 20.3804 20.4017 20.3359 20.2088 20.3735 20.4961 20.3258 20.4073 20.2723 20.4295 20.4666 20.3032 20.3750 20.4443 20.3940 20.5756 20.4239 20.3800 20.3799 20.3984 20.4551 20.2910 20.3493 20.3451 20.3645 20.3960 20.3443 20.3611 20.2539 20.1926 20.3959 20.4622 20.5101 20.3252 20.4650 20.2835 20.4538 20.4315 20.5275 20.2332 20.2899 20.4344 20.3186 20.3537 20.4101 20.3792 20.3266 20.4405 20.5025 20.5326 20.3963 20.4533 20.4117 20.4926 20.4867 20.4672 20.6923 20.3437 20.4295 20.3240 20.4300 20.2978 20.3090 Glucosamine 19.6942 18.9724 20.1996 20.0878 19.4883 19.3532 20.3925 19.1874 20.1134 20.0768 19.2891 19.7167 19.9995 19.2640 19.9961 19.8764 19.2853 19.5673 19.7181 19.2984 20.0420 20.2311 19.3901 19.4682 20.3413 19.0473 20.3794 20.0867 19.5600 19.4392 20.2148 18.5390 20.0734 19.9349 19.2558 19.6612 20.2267 18.9740 19.8120 19.8578 18.9518 19.6960 19.9255 19.0212 20.1154 20.0650 19.2298 19.3042 20.1248 18.8765 19.6904 19.9725 19.0759 19.3602 20.0798 18.7879 19.2502 19.6132 19.0065 19.5855 20.1363 20.2667 20.0011 19.7317 19.5613 19.9890 19.9253 19.8289 19.8322 19.8169 19.8177 19.6402 19.9285 19.7258 19.9788 19.2309 18.9889 20.0630 20.0439 19.7550 20.1251 19.9482 19.3086 19.9337 20.4653 19.5478 19.7835 20.0373 19.6181 19.8832 Glu-Glu 12.8597 12.0000 13.2458 13.5625 13.7205 13.0394 14.3250 13.8639 14.2095 14.5563 14.4848 13.7386 14.0939 14.3329 13.6738 13.0061 13.5429 13.9704 13.5718 14.0583 14.2529 14.5793 12.8045 14.0886 14.1537 12.9404 14.3483 12.9919 13.2298 12.5517 12.0000 12.0000 13.2058 13.4747 12.7962 13.7105 13.7195 13.2759 13.3765 13.7815 12.0151 13.1706 12.8922 12.0000 13.4288 14.6680 13.2678 13.7436 13.5912 12.0000 14.2033 13.7616 12.5116 12.2566 13.8241 12.0000 13.3210 13.7983 12.1980 13.5191 12.6336 12.0000 12.5383 12.9405 12.3336 13.6025 13.4007 13.5502 13.9058 12.8643 13.2377 12.8221 12.7757 13.3632 13.7665 13.1562 12.0000 13.4796 13.1046 12.0000 13.5826 13.6686 12.7268 13.6428 13.0436 12.1652 12.1061 12.0468 12.8993 12.7252 GLUTATHIONE 13.4180 13.4352 13.9814 13.8926 13.9816 13.0872 14.1747 12.9662 13.6452 14.9757 13.8427 13.2050 13.9851 13.8337 14.0301 13.2905 13.5573 12.8616 13.9683 13.7028 14.0174 14.5322 13.6046 13.6921 15.0544 13.5025 14.6517 13.8570 13.9001 12.8741 13.1272 12.0000 13.3228 13.9771 13.2121 13.5548 13.5207 14.1812 13.6352 13.9594 14.0965 13.8698 13.8124 13.3161 14.0284 13.4285 14.1633 13.2844 14.1958 13.4934 13.8679 13.5066 13.4473 13.5332 14.3012 12.8913 13.3060 13.5596 13.6682 13.7381 13.8453 13.9262 13.3248 13.4346 14.4145 13.5013 13.9725 13.9568 13.7036 12.7988 13.0924 13.4128 12.0000 13.5048 14.4756 13.5837 12.9664 12.0000 13.8679 13.9362 13.7062 15.2563 16.4239 14.5503 14.5437 12.5311 13.6280 14.5606 14.0929 13.2625 Glycerol-3-P 16.9739 16.7678 16.7212 16.9692 17.1922 16.4483 17.7271 17.9723 17.2693 17.5616 17.6065 17.0394 16.7896 17.6340 16.8505 16.5463 17.1412 17.0570 16.8931 17.5369 17.5484 18.0378 16.9607 17.2797 17.9843 16.9725 17.6306 17.3750 17.6512 16.4443 16.8113 17.0958 17.9641 17.7344 17.4964 17.6632 17.2291 17.4712 17.2058 17.6503 17.5093 17.4300 17.7021 17.0303 17.9817 18.3067 17.0288 17.1247 17.5129 16.7160 17.4602 17.3618 16.4633 17.0120 17.5083 16.0297 16.8277 17.5036 17.2943 17.8756 17.7844 16.9021 17.0571 17.3941 17.8437 17.7417 17.8739 17.8840 17.2381 17.5587 18.0705 17.0546 17.2636 17.6563 17.3512 17.8686 17.5737 17.9416 17.3560 17.0805 17.4051 18.3365 17.4182 18.2721 17.9596 17.3500 17.5984 17.7024 17.6074 17.7794 Glycerophosphocholine 27.2316 26.4891 26.2183 27.0991 26.3267 26.8433 27.1187 27.2207 26.0723 27.5584 27.4802 26.0322 27.5319 27.5573 26.4118 27.2591 26.1256 27.3615 26.8963 27.1618 26.1809 28.2154 27.1022 25.4623 26.7974 25.3666 28.2132 27.5905 25.6058 25.2285 26.1655 24.8282 27.5045 27.5647 25.2418 27.4586 27.9143 25.1466 25.8019 26.6347 25.4670 25.9240 26.3508 26.6557 26.3400 28.7024 25.6135 27.0836 27.1549 25.2880 27.6802 28.0292 26.5364 25.5027 28.1589 24.3465 27.1225 26.2193 25.4883 27.3764 27.4331 28.3541 26.1354 26.7040 28.0969 28.0621 27.0089 27.3417 28.0767 28.4905 28.5546 26.0080 28.2581 27.0793 26.6232 27.0728 26.8426 27.9844 27.4889 27.1938 28.4222 27.7826 27.0877 26.2252 27.3184 27.8724 26.5117 27.1887 28.1358 28.0179 Glycyl-Asparagine 17.6455 17.0948 16.9689 17.1166 16.7996 17.1106 19.9714 18.0175 17.0984 18.6651 17.9735 17.2992 17.0632 17.7987 17.3271 17.2395 17.1383 17.4895 17.4308 17.7708 17.2509 18.5292 17.4533 17.5761 17.9819 17.2534 18.3985 17.4794 17.2901 17.0627 16.8486 17.4156 17.8770 18.0840 17.5660 17.8191 17.6824 17.8407 17.3903 17.6479 17.5284 17.7008 16.8576 18.6234 17.3447 18.3197 17.2760 18.6608 17.8448 17.0385 18.1418 17.8266 17.1524 17.6801 18.0075 16.1573 17.5084 17.5482 16.9885 17.7977 17.1557 18.3597 17.4161 16.9842 18.2931 18.2740 17.2264 17.0931 18.8987 17.7559 18.2262 17.4505 17.6484 17.4086 17.6200 18.0900 17.6085 17.7361 17.2917 17.6981 18.0643 17.9147 18.0737 17.9783 20.6576 17.8008 17.4013 17.2693 17.8102 17.8828 Guanidinosuccinic acid 16.7485 15.0453 16.5913 16.0451 17.4836 16.9905 15.1508 16.9740 16.2659 14.9643 13.9773 16.2351 Guanidoacetic acid 20.5991 20.2711 20.6978 20.7859 20.8627 20.2804 21.2441 20.8872 20.8895 21.3159 20.9627 20.2680 21.1070 20.8396 20.6072 20.6970 20.5969 20.5333 20.6905 20.8127 21.0711 21.4147 20.4618 20.6250 21.2575 20.5036 21.3382 20.8878 20.6782 20.3743 20.7039 20.7949 21.1339 20.9611 20.6798 20.7730 20.9653 20.4075 20.6278 20.9984 20.5280 20.2984 21.0426 20.2702 20.9105 21.4729 20.5584 20.6256 21.1353 20.1578 20.7460 21.0631 20.1282 20.2835 21.4219 19.7845 20.4153 21.1744 20.6523 21.4571 21.2700 20.8465 20.7324 21.0509 20.9746 21.0789 20.9536 21.1370 20.7601 21.2280 21.1920 20.7977 21.3510 21.1414 21.2475 22.3394 20.7876 20.7138 21.3575 20.8298 21.3595 22.6098 23.1605 22.3903 21.5501 20.9348 20.7419 21.1716 20.7529 20.8328 Guanosine monophosphate 12.0787 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.3895 12.0000 15.9887 14.7693 13.3971 12.0000 12.0000 12.0000 14.3300 12.1659 15.0204 13.6207 13.1845 12.7169 16.1358 12.6871 13.1860 15.6441 12.9992 15.8123 13.5130 13.5233 12.0000 12.0000 12.0000 12.0000 13.5373 12.0000 13.3136 15.3048 12.8915 14.3196 12.7903 12.0000 13.6415 12.3431 12.0000 12.6756 15.4543 12.0000 15.8816 13.3306 12.0000 12.9073 12.5207 12.0000 16.6404 13.5762 12.0000 12.4705 12.0000 12.2836 13.5212 12.0000 12.0000 15.2292 12.0000 13.5792 12.0000 16.0522 12.6892 15.4252 14.5914 12.0000 12.0000 12.7515 12.0000 12.0000 12.0000 12.3469 12.0000 13.1551 12.0000 12.0000 15.1784 12.0000 13.7277 13.3175 12.0000 12.0000 12.6272 12.0000 12.9462 Hippuric acid 15.1747 12.4104 14.6650 14.2555 13.6184 13.8218 14.7760 13.1997 13.8149 14.9279 13.1769 13.6636 14.4619 13.5317 13.9287 15.0782 13.0462 12.9807 15.1723 13.4049 14.0982 14.7572 12.8121 13.4564 16.9690 13.0629 14.0598 15.8528 12.3146 12.8023 18.6480 17.0720 17.8448 19.5509 15.9368 18.6607 19.0532 16.4237 17.4107 19.1645 16.8653 17.3136 19.6762 16.1748 17.5893 19.3577 16.6494 17.6521 18.5675 16.9007 17.4951 18.7129 17.3212 17.2065 18.6030 16.7960 17.0317 18.8004 16.1693 17.0295 14.1313 13.7712 13.1171 14.5356 14.9846 14.2155 15.3667 14.2678 14.1281 14.6808 13.9428 13.7728 14.7324 13.2271 13.3641 14.5397 13.1656 13.3647 14.5780 12.0000 13.3200 12.7999 12.0051 13.8728 13.6523 12.0000 14.2516 13.4484 12.9470 12.1834 Homocysteine thiolactone 16.1944 15.2901 14.7218 16.1431 14.0697 13.7745 16.1932 15.4480 15.2976 16.4015 15.2164 15.7780 15.1286 15.5670 16.1092 14.8572 15.2109 15.3516 15.7261 15.5661 15.6398 16.2441 15.6271 15.4804 16.8854 15.4557 16.4891 15.4789 15.9361 15.0803 15.2599 15.0701 16.1013 16.1475 15.3743 15.7282 15.2815 15.5291 15.1870 16.1238 15.9190 15.7429 15.0347 15.8434 16.2546 16.6584 15.8257 15.8207 16.1759 15.6717 15.8781 16.0770 15.4405 15.0369 16.1395 14.8084 15.3975 15.7613 15.4629 14.2129 15.7512 16.3115 14.9230 15.3227 16.2015 15.8561 15.1380 15.0457 15.4713 15.9473 15.5571 15.3636 15.9773 15.3149 15.6150 15.6232 15.5691 15.0979 15.7881 15.7975 16.0022 16.2411 16.1432 15.8867 15.3263 16.2158 15.1226 15.3110 15.7614 15.5719 Hypotaurine 18.0883 17.8369 18.4495 18.1689 17.2027 17.6409 18.4601 17.8182 18.7174 18.9063 18.5327 17.9584 18.4651 17.6078 18.3692 18.0682 17.4790 18.6720 18.6686 18.2578 18.5508 19.4457 17.6384 18.5477 18.6763 18.1653 19.5349 18.7396 17.7416 17.5620 17.7318 17.6419 18.2359 18.8273 17.6678 17.8328 18.1053 18.1182 17.9144 19.0411 17.6993 18.3624 18.3308 17.2405 18.4917 18.6841 17.7978 18.9443 18.7941 17.1146 18.1435 18.2026 17.3560 18.5301 18.5052 17.0505 17.9884 17.7299 17.3089 18.2865 17.5707 17.1242 18.2825 17.0018 18.1315 17.3552 17.6680 17.3821 18.3315 17.9526 17.0679 16.9912 17.6241 16.7720 16.9852 16.7200 16.0367 17.0903 17.8473 16.8617 16.6960 19.2718 19.3154 19.7167 17.4284 16.8426 16.7308 17.1428 16.4374 17.0399 Imidazoleacetic acid 18.2869 17.1429 17.5586 18.1093 17.2590 17.4745 18.6395 17.6179 18.1056 18.3525 17.9676 17.4661 18.5338 17.9155 17.9413 18.0483 17.6298 17.6958 17.7595 17.7010 18.2791 18.8207 17.1714 17.6904 18.9176 17.2218 18.1228 18.3600 17.2766 17.0870 17.9434 17.8806 19.0432 18.5944 17.9093 17.9152 18.3616 17.7001 17.9754 18.0703 17.8258 17.2301 17.9981 18.6826 17.9584 18.8039 17.6289 18.0705 18.1599 17.3250 18.1367 18.1072 17.8583 17.4009 18.3817 17.1334 17.9440 18.3308 18.2824 18.7730 17.8708 19.4327 17.3734 17.4755 18.2562 18.8231 17.7648 17.7718 18.0019 18.2491 19.1545 17.7866 17.9326 17.8816 18.1198 19.2359 18.6581 18.5990 17.7013 18.1465 18.9255 18.3818 19.1780 18.9788 18.0443 18.7271 18.1025 17.7924 19.2380 18.5766 Indole-3-carboxylic acid 15.8029 14.8881 15.9626 15.9886 15.3460 14.6025 15.8716 15.1579 15.4053 15.9945 15.4692 14.2947 15.0952 14.6923 14.9035 15.8403 15.0383 14.5414 13.8730 14.6548 15.5759 16.1341 14.1772 14.8940 15.7650 15.1317 15.9079 13.2611 14.0848 14.6306 16.2355 14.8632 14.5842 16.3054 14.8326 15.0398 15.5950 14.3551 14.3588 15.7186 14.0974 15.1500 16.2623 13.6571 15.1211 16.5145 15.7385 15.5594 15.6441 14.3629 15.2383 15.7125 15.0478 15.0279 15.5200 14.8749 15.4371 14.8044 14.7096 13.9961 12.0000 12.7978 12.0000 12.0000 12.0000 13.2695 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.2731 12.0000 12.0000 12.0000 12.0000 12.0000 13.5941 12.0000 12.0000 12.0619 12.0000 12.0000 12.1309 12.0000 12.0000 12.0000 Indoleacetaldehyde 15.9493 15.9277 14.9928 15.9142 15.2151 15.1420 16.1884 16.5619 15.7558 15.9455 16.0752 15.7771 14.8375 16.0770 16.1605 14.6883 16.1465 15.8174 15.2734 16.0363 15.7990 16.0420 16.1179 15.8984 16.1151 16.0024 16.4775 15.5421 16.5745 15.5990 15.4127 16.0736 15.7865 15.6252 15.9843 16.1210 15.3695 16.3091 15.7326 15.9792 16.3613 15.8890 15.2162 16.0765 16.1953 16.2413 16.2337 16.1875 15.8606 16.0119 16.2902 15.6544 15.7285 15.4853 16.2613 15.4580 15.7600 15.9657 15.9289 14.6122 15.7742 16.3560 15.7063 15.7976 16.0112 16.6197 15.4924 15.6829 16.0665 16.0293 16.1835 16.5689 16.0671 15.9514 16.6060 15.6999 16.1183 15.7348 16.2652 16.4761 16.6159 16.1575 16.2872 16.6321 15.0228 16.2939 15.7569 15.1114 15.8859 16.1573 Indoleacetic acid 15.9573 15.0895 15.0649 15.6069 14.2242 14.2661 15.3380 14.5768 15.2148 15.3757 14.7909 14.8361 15.8380 14.8551 15.4254 15.2664 14.6856 15.1428 15.5865 14.6961 15.2073 15.6835 14.8815 15.1703 16.0150 14.5463 15.2702 15.8719 15.3697 14.9433 15.0751 14.9667 15.2102 15.2032 15.1810 14.5768 15.2050 15.3392 15.2607 14.9347 15.4603 15.2988 15.1663 15.2470 15.1479 14.9449 15.2126 15.8021 15.2180 15.0534 15.4580 14.9853 15.0805 15.3525 15.1611 15.3026 15.6498 14.4607 14.9366 15.3101 15.7024 16.4511 15.4260 15.8481 14.8009 15.3162 15.4336 15.4140 16.2369 15.9163 15.5899 15.8161 15.1421 15.1265 15.4482 15.3284 15.1326 14.8898 15.0046 15.4185 15.5292 15.5330 15.5342 15.9762 15.5204 15.0539 16.5455 15.2634 15.6177 15.8765 Indoleacrylic acid 16.3536 16.2032 16.1959 16.2541 15.5794 15.4007 16.1452 15.8130 16.3954 16.0689 15.6032 15.6541 16.2203 15.4082 15.6985 15.9974 15.4963 15.7319 15.8690 15.4518 16.2831 16.1008 15.6147 15.6743 16.1913 15.5232 15.7480 16.3327 16.0756 15.6668 16.2033 15.5117 15.6103 15.5543 15.4461 15.3788 15.6635 15.8324 15.4610 15.6136 15.8814 15.5553 15.5548 15.5587 15.5530 15.5928 15.6991 15.3674 15.6812 15.7694 15.4246 15.5779 15.5692 15.6894 15.5774 15.6049 15.4289 15.8978 14.9877 15.4213 15.5041 15.9157 14.8456 15.1655 15.5994 15.4782 15.1354 15.6228 15.4685 14.7605 15.4024 15.3721 14.6567 15.2880 15.2481 15.0541 15.1488 15.0868 15.2760 14.8518 15.8408 15.6902 15.4242 16.3082 15.3071 15.2921 15.4822 15.1518 15.6641 15.3888 Indolelactic acid 17.9001 17.1824 17.5931 17.4761 17.3134 16.7185 17.5060 17.2771 17.0732 17.7303 17.3948 16.8716 17.9880 17.3982 16.9955 17.7660 16.9621 16.8456 17.5919 17.4216 17.5379 17.6236 16.9789 17.2727 18.0003 17.2019 17.2031 18.2419 17.4076 16.7372 16.7795 16.8397 16.8203 16.7800 17.3226 16.7799 16.8763 17.5352 16.7510 17.1613 17.4222 17.0246 17.0532 17.1491 16.7111 16.8657 17.3464 16.7472 17.0058 17.1991 16.6488 16.4729 17.1520 16.9490 16.6289 17.1550 17.1762 16.6765 17.3367 17.0550 17.2854 18.2198 16.9783 16.6173 17.5583 17.0832 17.7182 17.6475 17.5042 17.0441 17.6629 16.8731 16.8859 17.3510 16.8107 16.4623 17.4826 16.3254 16.6934 17.8282 17.2200 16.3275 17.0183 17.0386 17.2375 17.8191 16.9630 17.0828 18.0453 17.3012 Inosinic acid 20.8460 20.9612 21.1484 21.2678 21.2595 21.1505 21.6627 21.3909 21.4787 21.3420 21.6122 20.8303 21.1630 21.5194 21.6057 20.7339 21.4624 21.3546 20.6546 21.4406 21.3295 21.7501 21.1709 21.6418 21.7340 21.1722 21.7738 21.1733 21.4782 21.1118 21.2352 21.0543 21.6073 21.5820 21.4988 21.7676 21.4179 21.4723 21.3142 21.4790 21.5399 21.6451 21.4363 21.1491 21.5836 22.0125 21.5302 21.2902 21.6850 21.1683 21.5672 21.6570 21.1590 21.4353 21.7031 20.8122 21.3316 21.2350 21.3421 21.7077 21.3332 21.1333 21.3943 20.8960 21.3479 21.5487 21.3755 21.6002 21.5336 21.4905 21.4598 21.3364 21.1359 21.6037 21.4675 20.9898 21.1675 21.4698 21.1291 21.6334 21.0629 21.5586 21.5085 21.5052 21.5777 21.5381 21.2197 21.3022 21.6391 21.4602 isofagomine (d-tartrate) 20.6274 20.1457 20.9271 20.9173 20.6258 20.5097 21.2726 20.5887 20.8998 21.1078 20.9581 20.5934 21.1325 20.9612 20.9429 20.8242 20.6487 20.6444 20.7014 20.7750 20.8437 21.1931 20.4651 20.6763 21.3789 20.2603 21.2572 20.9637 20.4876 20.4714 21.3537 20.8571 21.4644 21.3970 20.8257 20.9172 20.9885 20.5004 20.6123 21.2607 20.7005 20.8159 21.3496 20.6315 21.2244 21.3963 20.8577 20.8172 21.0478 20.2280 20.9441 21.0158 20.1181 20.6372 21.0518 20.1072 20.8020 21.3090 21.1481 21.6010 19.3377 19.9466 19.1395 18.4942 19.3407 19.2186 18.6783 19.0350 18.8517 19.0636 19.1623 18.8686 18.3506 18.9029 18.9950 20.5132 20.2200 19.7608 18.7597 19.3499 19.0043 18.5466 18.1174 18.6869 19.7558 19.6996 19.5511 19.0994 19.3973 19.2506 Kynurenic acid 18.9033 18.1806 18.4432 17.8795 17.0511 17.5901 17.8861 17.5429 18.6045 17.9665 17.5961 18.0938 18.7174 17.9144 18.2014 17.7887 17.1261 17.6019 19.1198 18.0574 19.5252 18.3945 17.8239 18.3472 18.7135 17.7520 18.0288 18.4283 17.9522 17.8467 17.8358 17.1859 18.0369 18.0782 17.7536 17.9333 17.2449 17.8150 17.1495 18.2300 18.1948 17.9618 18.5851 18.0755 18.0465 17.2046 17.3737 17.6632 17.4243 17.4416 17.4655 16.7388 17.2897 17.2642 17.4143 17.7391 17.3851 17.6909 17.2424 17.8737 16.6851 16.6235 15.8956 16.8806 15.7353 16.8534 16.6137 15.6778 16.8980 16.2688 16.0099 16.5236 16.1215 15.7896 16.1410 17.1377 17.1084 16.5869 16.2621 15.5589 16.5968 16.3735 15.7633 16.9050 17.3012 16.4598 16.8994 17.1912 16.6956 16.9174 L-Acetylcarnitine 26.2078 27.3616 26.9258 26.6050 27.8402 27.2599 26.7712 27.4902 27.5218 26.6921 27.8028 26.6859 26.6373 27.6936 26.9615 26.2744 27.7425 27.2280 26.3019 27.7096 27.8805 26.7966 27.2988 27.7432 27.1238 27.4477 27.3008 26.4808 27.7427 26.7129 26.9475 27.8196 27.2791 27.0330 27.6812 27.6575 27.0180 27.7143 27.0859 27.2989 27.7676 27.7584 27.2794 27.5560 27.5012 27.4271 27.7205 27.3110 27.3327 27.3939 27.5675 27.3460 27.1088 27.5881 27.3422 27.0372 27.6600 27.5126 28.0127 28.0343 26.5675 26.9165 26.1534 26.5814 27.0996 26.6648 26.5808 27.2750 27.1378 26.6432 26.4599 26.5709 26.2623 26.7896 26.8632 26.0568 26.4972 26.2414 26.2769 26.7862 26.3208 26.5012 26.7536 27.4071 26.7571 26.4297 26.6500 26.4855 26.5276 26.6161 L-Asparagine 21.5938 21.5328 21.7336 21.9199 21.2353 21.3720 21.8830 21.2535 22.1826 21.8486 21.2144 21.7685 21.6966 21.1784 21.8349 21.4834 21.3389 21.6741 21.5604 21.5830 21.9695 21.9066 21.3960 21.7553 22.0690 21.2703 22.2631 21.8092 21.6906 21.6394 21.8427 21.2715 21.5863 21.9289 21.6870 21.5160 21.9505 21.6921 21.8724 21.8942 21.8756 21.6095 22.1007 22.0482 21.9713 22.3840 21.8458 21.6257 22.3755 21.6750 21.8680 22.3431 21.4341 21.4401 22.2585 21.4005 21.8573 21.7211 21.5096 21.9077 22.3793 22.4142 21.6600 22.0414 21.6589 21.7637 22.1354 22.1565 21.4265 22.3962 21.8610 21.8480 22.3532 22.1572 21.7738 21.8554 21.5189 21.8551 22.2621 21.7902 22.2994 22.6222 22.3580 22.4402 22.8110 22.1579 21.7743 22.3993 22.6216 22.0083 L-Aspartic acid 17.8132 17.5249 18.3730 18.3682 17.8850 17.6999 20.2122 18.3106 18.5732 18.8863 18.4501 18.1748 18.3973 18.3970 18.2294 18.0274 18.0814 18.3635 17.9687 18.2563 18.5682 18.9110 18.0274 18.5147 18.8373 18.2577 19.2918 18.3126 18.3708 17.8049 18.1003 17.8838 18.5904 18.5676 18.0319 18.6210 18.2433 18.5255 18.4663 18.5422 18.0985 18.5025 18.2272 19.0682 18.3806 18.9737 18.2709 18.4985 18.6860 17.7775 18.4657 18.5785 17.7013 18.3912 18.7463 17.4240 18.0912 18.3287 17.9367 18.7693 18.5257 18.6390 18.4581 18.1447 18.4852 18.5287 18.4289 18.6318 18.6546 19.0920 18.9821 17.8854 18.5511 18.4374 18.4174 18.4578 18.0005 18.5375 18.6356 18.2255 18.6453 19.5931 19.4688 19.0016 20.0792 18.8199 17.8788 18.5753 18.8840 18.6488 L-Carnitine 26.7652 26.8376 26.8085 26.8369 26.5249 26.8032 27.0743 26.7142 27.4558 27.1750 27.2413 26.9231 26.9097 26.8078 27.1161 26.5974 26.5782 27.2334 26.5957 26.9445 27.4621 27.3707 27.1259 26.9336 27.2772 26.5619 27.6791 26.8713 27.1605 26.6729 27.1671 26.5023 27.9240 27.3363 26.5736 27.2083 27.3434 26.6211 27.1523 27.4900 26.4637 27.2725 27.1348 26.6210 27.4625 28.0631 27.1345 27.2485 27.5987 26.6377 27.5105 27.5890 26.6554 26.6922 27.6835 26.0117 27.0949 27.5920 27.0773 27.4309 26.9130 26.9529 26.4635 26.7867 26.9746 27.0324 27.2292 26.6945 26.7636 27.2232 26.9818 26.6224 26.9422 26.7330 26.4655 26.8749 26.4144 27.0934 26.9194 26.6709 26.9625 27.2049 26.6831 27.1904 26.7888 26.2775 26.3482 26.6033 26.6075 26.7111 L-Cystathionine 14.1263 13.2275 14.5169 14.4594 13.7381 14.3961 14.9264 13.4681 15.1838 15.3294 14.0900 14.5585 14.5850 14.3441 14.8962 14.1019 13.7487 14.0624 14.7334 14.0952 15.2793 15.5672 13.9210 15.0105 15.5326 13.5577 15.2309 14.3051 14.0606 13.9670 14.2459 12.7592 15.7551 15.9800 15.3601 15.7832 14.5886 14.3946 15.3050 15.5946 15.6906 15.2376 15.1110 15.1926 15.8012 15.4950 14.2245 15.3688 14.8503 12.8651 15.5931 14.9955 13.6638 14.9361 14.5802 13.0553 14.6398 14.1702 14.3321 15.3724 14.5838 13.6168 13.9057 14.4805 13.7198 13.7711 15.0411 14.1155 13.9958 14.8874 13.6308 13.3045 14.2200 14.3766 13.5559 14.0380 14.2813 15.1051 14.7088 13.8732 14.2507 14.7954 14.5095 15.3194 14.6296 13.9174 14.6844 14.2801 14.2047 14.7244 L-Glutamic acid 20.9123 20.9114 21.0831 21.0420 21.1382 20.7114 21.4864 21.3277 21.2822 21.6580 21.7536 20.9141 21.6144 21.3998 21.0045 21.0177 21.0761 21.2325 21.0783 21.4941 21.3121 21.6293 21.0185 21.1426 21.5202 20.9891 21.7444 21.2118 20.8763 20.7182 20.8791 20.7328 21.0233 21.1668 21.0537 21.3612 21.0650 21.0323 21.0078 20.6563 21.1238 21.1364 20.9386 21.0054 20.9668 21.5774 21.2317 20.5654 21.1712 21.2281 20.6490 20.8845 21.4835 20.3768 21.0939 20.7904 20.6851 21.1303 21.5815 21.0365 20.9048 20.8862 21.3246 21.2238 21.4272 21.6143 21.3570 21.4080 20.8733 21.1438 21.2042 21.4325 20.6232 20.9694 21.0728 20.7506 21.5003 22.0670 22.5517 21.9977 21.8316 21.4579 20.6866 21.6169 21.5047 21.4666 L-Isoleucine 25.7421 26.6800 26.2051 25.9105 26.7360 25.7684 26.0298 26.8975 26.5770 26.0760 26.9489 25.7369 26.1218 26.7569 26.1223 25.7125 26.6780 26.4728 25.5982 26.7233 26.3748 26.0124 26.8322 26.8365 26.2043 26.4552 26.5022 26.0967 27.0022 26.0903 26.1989 26.6124 26.4999 26.1827 26.8298 26.3575 26.3428 26.8998 26.3562 26.3792 26.8892 26.2994 26.3889 26.9016 26.3341 26.5989 27.1537 26.3630 26.1823 26.8336 26.4704 26.3410 26.5468 26.4420 26.0294 26.5361 26.7142 26.6542 26.9403 26.8022 25.7952 27.0132 25.6787 25.4299 26.3069 26.0183 25.8548 26.5593 26.0978 26.0623 26.6114 26.1372 25.7523 26.4474 26.1204 25.5759 26.3063 25.6795 25.6755 26.6981 26.1484 26.1598 26.7358 25.9778 26.1665 26.6207 25.8659 26.0329 26.9207 26.2820 L-Kynurenine 18.7260 18.7829 18.7620 18.3915 18.5959 18.3270 18.4834 18.2747 19.1151 18.4938 18.8624 18.8374 18.6320 18.5968 18.9032 18.3881 18.8185 18.9278 18.2267 18.5543 19.2125 18.6443 18.6297 18.9678 18.9022 18.4139 19.2977 18.4728 18.6808 18.6758 18.0024 18.0825 18.3106 18.3301 18.4731 18.3548 18.6398 19.0646 18.6350 18.4464 18.6888 18.5130 18.4645 18.6097 18.5984 18.8377 18.8077 18.7000 18.8509 18.8333 18.6815 18.7659 18.9097 18.6528 18.3704 18.3362 18.3633 18.3203 18.5485 18.4068 18.2480 18.5431 18.1411 17.8887 17.7734 18.1697 17.8302 17.7555 18.0227 17.6192 18.0585 17.9561 17.8482 17.7502 17.9501 17.8767 17.7770 17.6938 17.9838 18.1097 18.2837 17.4602 17.3629 18.4238 18.0426 17.8530 17.9666 18.1107 18.0912 18.5699 L-Norleucine 26.0402 26.9469 26.3672 26.0999 26.8912 25.9987 26.1937 27.1203 26.6775 26.1706 27.2403 25.9665 26.1845 27.0690 26.4479 25.8677 26.8901 26.5917 25.9086 27.1156 26.5308 26.3084 27.2227 27.0663 26.4697 26.8728 26.7358 26.1737 27.2571 26.3280 26.4184 26.8815 26.8371 26.5007 27.1850 26.6195 26.3462 27.1434 26.5135 26.6311 27.2227 26.5979 26.6168 27.1450 26.5505 26.8069 27.4020 26.7367 26.4168 27.1192 26.8096 26.6183 26.8114 26.6590 26.3364 26.7516 27.0158 26.7406 27.2220 26.9423 26.0720 27.2811 25.9518 25.6877 26.6687 26.2379 26.1362 26.7445 26.3318 26.3520 26.7686 26.3601 26.1587 26.6959 26.2765 25.8571 26.6256 25.8689 26.0084 27.0188 26.2848 26.3567 27.1197 26.2282 26.2856 26.9076 26.0160 26.1942 27.1119 26.4002 L-prolyl-L-glycine 16.1470 15.6964 16.2645 16.6346 16.4404 16.3939 17.3713 16.7033 16.8340 16.7794 16.7142 16.0669 16.2663 16.7834 16.4849 15.9121 16.6606 16.1918 16.1226 16.4233 16.2802 16.7453 16.2357 16.3789 16.8940 15.8966 16.6504 16.3811 16.5656 15.9573 16.3958 15.9085 16.5217 16.5445 16.1932 16.2079 16.3410 16.2904 16.3584 16.8499 16.3748 16.3233 16.5531 16.1005 16.1998 17.1947 16.7636 16.1742 16.7871 16.1201 16.4705 16.4997 15.8633 16.0525 16.5786 15.9399 16.0375 16.7462 16.3618 16.9046 16.3507 16.1656 15.5224 15.8573 17.5028 16.3567 17.2037 17.5533 16.6114 16.2627 16.5501 15.9719 15.9323 16.5188 16.3238 15.7087 16.2635 16.1291 16.3283 16.0597 16.2144 16.7633 16.8023 16.9663 17.5786 15.9980 16.3739 15.8703 16.5013 16.2633 LysoPC(15:0) 18.5078 18.9439 19.3874 18.4163 19.0308 18.9648 18.5114 18.9377 19.4988 18.3484 19.3189 19.6070 18.6485 18.7499 19.6681 18.4433 18.8337 19.3362 18.4180 18.9652 19.9053 18.4795 18.7768 19.3079 18.5381 19.0123 20.0198 18.2328 18.6536 19.2359 18.4748 18.9526 19.2974 18.3427 18.8470 19.4876 18.5661 19.0381 19.2819 18.5384 19.0508 19.3710 18.3579 18.7234 19.6548 18.5704 18.9400 19.5276 18.7081 18.9565 19.4842 18.6303 19.0075 19.4077 18.5112 18.6735 19.1137 18.6967 19.5888 19.2399 18.4852 19.0667 18.9540 18.3906 18.7832 19.1759 18.2136 19.0233 18.8033 18.2245 18.6392 18.9366 18.1685 18.7059 19.0217 18.1434 18.6465 18.7151 18.5083 19.0826 19.1230 18.5006 19.3653 19.8805 18.7027 18.9816 19.1890 18.3475 18.9220 18.8469 LysoPC(16:0) 24.9533 24.6093 25.1998 25.1006 25.2514 24.5442 25.0791 24.8316 25.2579 24.8001 25.0343 25.3739 25.1082 24.7170 25.2720 24.9234 24.8485 24.7850 24.6490 24.6385 25.3653 24.8529 24.7266 25.0545 25.0459 24.8353 25.3705 24.7978 24.9740 25.0225 25.2520 24.8626 24.6700 24.6578 24.9037 24.5947 24.8324 24.8409 24.8769 24.9665 24.7737 24.9584 24.7948 24.5437 25.1922 24.9081 24.8387 24.6749 25.1242 24.7406 24.7213 24.7615 24.4677 24.9956 24.8580 24.7081 24.5939 25.1483 25.3283 24.6646 25.5545 25.6486 25.3385 25.1600 25.3196 25.1032 25.4888 25.7246 25.2663 24.9111 25.2740 25.5217 24.7959 25.4782 25.4480 24.3425 24.6130 24.3414 25.4359 25.7887 25.4799 24.7614 25.0988 25.4331 25.4647 25.1794 25.1906 25.0518 25.1556 24.9196 LysoPC(P-16:0) 15.1619 15.1089 14.7931 14.7322 15.2154 14.3731 14.1674 14.7068 15.1202 14.8886 14.9081 14.9029 15.6016 14.5493 14.5410 15.3274 14.5159 14.7595 14.9200 14.7946 15.0330 15.5529 14.3695 13.5787 14.9950 14.3326 15.6648 14.7291 14.6832 14.6123 14.5460 14.3584 13.9708 14.8332 13.7541 14.7983 14.8961 14.8980 14.2744 14.7966 14.1588 13.7326 14.4973 13.7459 14.5763 15.3913 15.1678 14.6582 14.6264 14.1272 14.9457 15.2405 13.8291 14.7031 15.6106 14.3052 14.8828 14.2193 14.1055 14.3528 14.1726 15.2604 13.3298 14.2912 15.2482 14.3286 14.7368 14.7747 13.8209 15.0345 14.6363 14.2248 14.9987 14.5092 13.8547 12.9582 14.2140 13.3210 14.4847 14.9950 14.7109 14.9389 14.4197 14.4780 14.8918 14.9037 14.2287 14.1736 15.0496 14.6831 Methylcysteine 17.2258 17.1268 17.7491 17.6808 17.8729 17.8612 17.5472 17.8613 18.3702 17.8191 17.9657 17.8145 17.6261 17.7540 18.2157 17.0911 17.7607 18.0836 17.2158 17.6689 18.1834 17.7117 17.6024 18.0102 17.7625 17.2304 18.5646 17.1352 17.7496 18.0885 17.9330 17.8651 18.2491 18.2619 18.0633 18.4022 18.0428 18.0861 18.3079 18.2965 18.0958 18.3247 18.1489 18.0066 18.5222 18.5208 18.0291 18.1895 18.3432 17.6721 18.4451 18.6993 17.4382 18.1433 18.3320 17.2355 17.8436 18.1565 17.8333 18.3985 19.7272 19.6960 19.1926 19.0705 18.8012 19.2636 19.3990 19.5955 19.4825 19.5175 19.1220 18.9377 19.4556 18.9588 19.1865 19.3088 18.1412 18.4923 19.7095 19.0955 19.5154 18.6320 18.3319 18.4879 19.4282 18.9240 18.6864 19.4950 19.1432 19.0598 Methylimidazoleacetic acid 18.8634 18.2710 18.4868 18.9425 18.8458 18.9640 19.1889 19.0933 19.1620 19.4990 19.1595 18.5275 19.3425 19.5992 18.9110 18.7205 19.1487 19.0140 19.0212 19.2531 19.5093 19.4039 18.6675 19.1917 19.5766 18.5178 19.1060 19.0733 18.9787 18.6226 18.8097 20.1877 19.5123 19.4801 19.6937 19.7009 18.9961 19.3039 18.9848 19.2117 19.4359 19.4996 19.1381 19.7559 18.9670 19.5519 19.1354 19.6140 19.0118 18.5765 19.1857 19.0179 19.1371 18.6717 19.2807 18.2632 19.0930 20.4152 19.6974 20.0175 19.9075 20.8824 19.3558 19.4211 19.7066 20.2343 19.7893 19.7120 19.6331 19.5025 20.2907 19.4175 19.0799 19.3356 19.4162 21.0008 20.8545 20.1158 19.5860 19.6977 19.7794 19.7643 19.7463 20.2689 19.9879 20.0338 19.6128 20.1920 20.9601 20.8100 N4-Acetylcytidine 15.1608 15.1154 15.4790 15.3942 15.5291 14.6297 15.7282 14.8971 15.4687 15.2381 15.1959 15.2014 15.1908 15.2097 15.5641 14.7785 15.5149 14.9569 15.2099 15.1430 15.7926 15.3443 15.0492 15.8141 15.8944 15.7170 15.4468 15.2214 15.7813 15.5173 15.2150 15.3875 15.1140 15.3471 15.8530 14.9129 14.8906 15.8821 15.4421 15.5707 16.0046 15.3543 15.6480 15.4198 15.6524 15.2129 15.4987 14.9163 15.3726 15.4143 15.0723 15.1202 14.7058 15.4933 15.1572 15.0632 14.6129 15.5995 15.7868 15.0011 15.7811 15.8264 15.6510 15.1455 15.4862 14.9077 15.4632 15.8758 15.1381 15.0765 15.1108 15.2559 14.3625 15.5915 15.5025 15.0362 15.7924 15.1376 15.7751 16.0452 14.6538 15.4394 15.4406 16.0926 15.8425 15.1818 15.5029 15.8194 15.5340 15.3679 N6_N6_N6-Trimethyl-L-lysine 18.1841 18.0414 18.1702 18.3728 18.2797 18.1328 18.9488 18.4147 18.7526 18.8124 18.5864 18.2969 17.9969 18.8191 19.0325 17.5715 18.5874 18.4403 18.1790 18.8451 18.9586 19.0220 18.6231 19.0351 19.2481 18.6065 19.0293 18.3163 18.8855 18.3072 18.4153 18.3421 18.8952 18.7274 18.8145 18.9795 18.3818 18.8859 18.5300 18.9170 18.8079 18.7332 18.5177 18.9131 18.7693 19.3932 18.6025 18.2819 18.6250 18.2348 18.7585 18.8596 17.9773 18.5918 18.7022 17.7194 18.2846 18.7941 18.9747 18.8934 18.6954 18.4352 18.6589 18.1397 18.9245 18.9030 18.4908 18.9843 18.7539 18.5699 18.8999 18.6379 18.2198 18.9754 19.0077 18.7783 19.0323 18.8210 19.0051 19.0517 18.3170 18.8441 18.5175 19.2573 19.1641 18.6829 19.0161 18.6846 18.8307 18.9534 N-Acetylasparagine 19.1046 N-Acetylgalactosamine 17.4079 17.0392 17.0159 17.4802 17.1890 17.0276 17.7647 17.3432 17.1115 17.6543 17.3355 17.0419 17.6012 17.5249 17.5008 16.8707 17.1854 17.2176 17.2974 17.4827 17.5275 17.9358 17.2878 17.4526 17.9489 17.0811 17.9044 17.1999 17.4413 16.9947 17.1906 17.1704 17.8380 17.6359 17.6756 17.5148 17.1505 17.4950 17.2897 17.7632 17.5056 17.5585 17.3773 17.5053 17.7239 17.6926 17.2471 17.2197 17.4415 16.9917 17.7463 17.5144 16.8964 17.2091 17.6409 16.7382 17.1379 17.7894 17.5130 17.6464 17.5782 17.9872 17.3305 17.3223 17.6826 17.9158 17.8182 17.6422 17.6521 17.3725 17.5957 17.5428 17.3764 17.4714 17.7328 18.1820 17.8551 17.7079 17.7507 17.5460 17.6458 17.5669 17.3842 17.9101 17.8609 17.6651 17.4362 17.7220 17.6838 17.6545 N-Acetylhistamine 17.8056 17.0632 18.2908 16.9805 17.6019 17.0626 17.3225 17.2651 18.4771 17.8847 17.8789 18.3226 17.3939 17.7156 18.1571 16.8710 17.2021 17.9499 17.9416 16.2904 18.8803 17.7560 16.3794 17.6112 17.8348 16.1160 18.6964 17.7354 16.4734 17.5252 16.3342 16.9999 17.9919 16.9327 16.2279 16.7122 17.6606 16.2568 18.0401 17.2253 16.3340 16.8870 17.0015 16.1696 17.7162 17.6857 16.5441 17.5692 17.4947 16.0333 17.4898 17.0547 16.8648 17.2261 17.1234 15.9952 16.8701 16.6947 16.3120 17.9115 14.1297 14.1874 13.8716 14.0930 14.2499 14.0231 14.1071 13.8702 13.9016 13.8863 13.9413 13.9423 14.1213 13.7030 13.7974 14.3259 14.6572 13.5414 13.6154 13.6178 14.0673 14.0360 13.9165 14.6404 13.9614 14.0761 13.8008 14.0077 14.3984 13.9522 N-Acetyl-L-alanine 20.2791 19.7234 20.1120 20.7890 19.7608 19.3668 20.4693 20.1265 20.8698 20.0859 20.5604 19.7145 20.4793 20.5037 20.3991 19.8761 20.1040 20.2138 20.0833 20.7553 20.8275 21.0146 20.2944 20.6259 21.1444 20.0452 20.7955 20.1536 20.5739 19.7310 20.1151 20.6921 21.0951 20.6113 20.2342 19.9679 20.3694 20.1783 20.5650 20.3588 21.2303 20.5734 20.7192 20.6885 20.5184 20.1612 20.7581 20.6833 20.5484 20.0271 20.6344 19.6218 20.7853 20.5297 19.8263 20.8973 20.4301 20.6238 20.3230 20.5088 20.7572 20.0114 20.2663 20.0866 19.8600 20.2972 19.4856 20.9549 20.0803 20.2897 20.3021 20.5359 20.0982 21.1848 19.8980 20.3272 20.8788 19.9007 20.7162 20.5024 N-Acetyl-L-aspartic acid 16.9967 17.5735 18.0410 17.1992 17.8514 17.9047 17.9338 18.1263 19.1474 17.2594 18.5086 17.4660 18.2633 19.2345 18.6097 16.1559 18.3384 18.1115 17.1934 18.0323 18.6184 18.1623 18.0926 18.9930 17.4321 17.6181 18.9222 16.5161 18.6511 17.9116 16.6858 16.5514 17.1293 17.1120 18.3301 18.5160 17.2844 19.1518 18.2127 17.2073 18.5517 18.7274 17.0253 18.1183 17.4797 18.3223 18.3225 17.8110 17.7388 18.6321 17.9578 17.7946 18.5511 17.7560 17.7358 18.8964 15.9385 16.9926 18.3749 15.8103 16.6560 16.2282 15.6702 16.5738 16.2238 16.1112 16.7676 15.8397 15.5550 17.1595 15.7274 15.0412 17.0611 16.2401 15.2703 15.8919 16.3448 15.5003 16.9410 15.8797 15.4824 16.8520 16.5303 16.9669 17.2182 16.7278 16.3859 17.2818 16.7890 N-Acetyl-L-methionine 19.5315 18.8062 19.1539 19.7580 18.4940 17.8318 19.8011 18.3451 19.1659 19.7271 18.6889 18.6782 20.2086 18.2636 18.7629 19.4951 17.9404 18.0484 19.9618 18.8828 19.4660 19.7752 18.3595 18.4893 20.1619 18.5268 18.9613 19.8807 18.5576 18.4015 18.8504 18.0355 18.4320 19.0369 18.2263 18.1655 19.3732 18.9101 18.3139 19.0315 18.9803 18.4905 19.3372 18.5875 18.7439 19.0743 18.5617 18.3551 18.8892 18.7603 18.1550 19.1398 18.5590 18.4140 18.8099 18.9435 18.3554 18.4056 17.9092 18.4202 17.9563 18.8572 17.7429 17.8932 18.1505 17.8240 18.6924 18.5563 18.0521 17.9735 18.0197 17.4669 17.7396 17.3984 17.1157 18.9508 18.4880 17.6717 18.1432 17.4352 17.8751 18.5860 19.0126 18.5928 18.8200 18.5342 17.4090 18.5800 18.4986 17.5770 N-Acetyl-L-phenylalanine 19.9940 19.6348 19.5365 19.8508 19.7728 18.1781 19.8926 19.4036 19.6998 19.5542 19.2928 18.9857 19.8528 18.9382 19.5874 19.3132 19.2590 19.0148 19.3834 19.1405 19.6590 19.9292 19.3117 19.3785 20.4105 19.3779 20.0921 19.9976 19.7283 19.2264 19.3905 19.1206 19.7592 19.3276 19.5646 19.1534 19.4715 19.5838 19.1504 19.3065 19.7535 19.3231 19.3788 19.6509 19.3379 19.5784 19.6302 18.9369 19.4409 19.6641 19.2985 19.5293 19.5308 19.3198 19.2820 19.3182 19.4524 19.1838 20.1395 19.5431 18.1881 19.5952 18.5264 17.6457 19.0569 18.5305 18.3075 19.2997 18.4622 18.2294 19.0489 18.6443 17.5367 18.4854 18.3152 18.1471 18.6487 18.2233 18.1751 19.1449 18.4093 19.0538 19.7660 19.6419 18.3545 19.2163 18.3482 18.1192 19.5320 18.6077 N-Acetylneuraminic acid 15.1098 15.0510 14.9174 15.4855 15.1970 14.8131 15.6779 15.2821 15.2052 15.6856 15.2334 15.0666 15.3181 15.8134 15.3305 14.6601 15.0126 15.1701 15.0524 15.3609 15.4926 16.0449 15.5512 15.7279 15.9998 15.1852 16.1976 15.1477 15.5962 14.7572 15.1721 14.9586 15.6360 15.5528 15.6994 15.6786 15.4244 15.8660 15.5082 15.7691 15.3985 15.6678 15.4394 15.3237 15.6225 16.3244 15.0869 15.4848 15.6798 14.6099 15.7075 15.7916 14.6748 15.3113 15.6237 14.2429 15.0949 15.5420 15.5571 15.5501 15.2139 15.2355 15.2589 15.2273 15.3798 15.7078 15.4420 15.3102 15.5334 15.3813 15.3876 15.1663 15.2130 15.3740 15.4644 14.8955 15.2837 15.4022 15.1006 15.5176 15.4364 15.5998 14.9990 15.8421 15.4942 15.0574 15.2854 15.2074 15.2296 15.4525 N-Acetylserine 15.6900 15.0019 15.9005 16.3033 15.7333 15.6768 16.1354 15.6961 15.7995 16.3851 15.7643 15.7238 16.4147 16.1385 15.9101 15.7651 15.3097 15.9803 15.7992 15.9733 15.7238 16.5384 15.6532 15.6344 16.2484 14.7417 16.1684 16.1444 15.3492 15.5646 15.6066 14.9869 16.2293 15.9391 15.3822 16.2275 16.4979 15.5226 15.6134 16.0239 15.0853 15.9655 15.7526 15.0826 16.0861 16.9139 15.8020 15.8828 16.1752 14.7497 16.0069 16.2229 15.3898 15.5607 16.3052 14.4158 15.6580 15.6192 15.0216 15.9905 14.0148 13.8035 13.9257 13.6602 13.6151 13.8223 13.8940 13.2742 13.9825 14.1665 13.8019 12.6782 13.3237 13.2129 13.7335 13.4218 13.1036 14.1458 13.6911 13.3162 13.4742 14.6130 14.4102 14.5125 14.2454 13.8355 14.1407 13.8678 13.7338 14.1918 N-acetyltryptophan 20.9700 20.7556 20.9024 20.8490 20.3092 20.1096 20.8300 20.4477 21.0948 20.6072 20.3070 20.3495 20.8896 20.1861 20.2450 20.6760 20.2265 20.3648 20.5579 20.1106 20.9988 20.7677 20.1878 20.4296 20.8068 20.1727 20.2597 20.9949 20.7240 20.3431 20.6307 20.0128 20.1814 20.1744 20.0620 19.9142 20.2959 20.4842 20.1492 20.2561 20.4591 20.1184 20.1752 20.1678 20.1331 20.2715 20.2410 19.9422 20.3136 20.3280 20.1618 20.0298 20.2376 20.2387 20.3443 20.3016 20.1389 20.5320 19.6776 20.1540 19.9230 20.4880 19.6150 19.7158 20.1242 20.2121 19.9085 20.3261 20.1578 19.4242 20.1486 19.9766 19.5728 20.0549 20.0211 19.4918 19.8007 19.6313 19.9522 19.5320 20.4196 20.2786 19.8659 20.8423 20.0454 19.9421 20.0818 19.8947 20.2869 20.1534 N-Alpha-acetyllysine 17.5039 17.0422 17.6501 17.4156 17.4688 17.0907 18.0278 17.5485 17.9874 17.8793 17.5818 17.3490 17.8429 17.7921 17.5949 17.3329 17.2977 17.7377 17.7876 17.4523 18.0006 18.0447 17.3609 17.5729 18.1317 16.9781 18.1668 17.6481 17.4274 16.7968 17.7300 17.1442 18.0885 18.1163 17.4127 17.6107 18.2112 17.5667 17.9166 17.7714 17.2212 17.5274 17.8024 17.0561 17.5398 18.4372 17.3951 17.3868 17.9762 16.8325 17.7386 17.8280 17.0531 17.3516 17.8120 16.2786 17.1161 18.0112 17.4631 17.9477 16.5233 16.8676 16.3289 16.4111 16.9105 16.7450 16.5080 16.3622 16.5048 16.5192 16.5544 16.3476 16.2871 16.6401 16.5047 16.5325 16.8527 17.0752 16.2485 16.4323 16.2530 16.1336 16.5453 16.8419 16.8047 16.6018 16.8391 16.6518 16.8011 17.0856 Ne-(1-carboxymethyl)-L-lysine 14.8039 13.9503 14.8907 14.9045 15.0869 14.2878 15.3114 15.4802 14.9924 15.8187 14.6533 15.1222 15.4435 16.6401 14.8161 15.0630 15.7836 15.2184 16.0279 15.5451 15.7112 16.1240 14.5592 14.7883 18.3696 14.4516 15.4626 15.6067 14.3465 14.1432 14.7750 14.3216 15.5920 16.1905 14.6103 14.9368 17.7435 15.1297 15.3339 16.8645 15.0150 14.9000 15.9183 14.7292 14.8903 20.7416 14.7195 14.8394 16.6578 14.2548 15.2368 16.5458 14.4119 15.0774 15.7182 14.0163 14.6294 15.9259 14.8923 15.9634 13.1736 12.1616 12.8081 12.1274 13.2951 12.7240 12.8701 13.3651 13.3190 12.8628 12.6932 12.1213 12.9623 13.4051 12.9481 12.0000 12.0000 13.3317 13.1201 13.2431 13.0797 12.6244 12.4892 13.0452 13.6142 12.5793 12.7963 12.4993 13.1915 13.1319 N-Ethylacetamide 26.4929 26.1036 20.4217 20.7181 20.3963 26.0876 20.6016 26.3320 20.5936 26.3904 26.3020 20.6419 26.0370 26.2729 20.7491 26.1917 20.6757 26.2842 26.1458 26.3539 20.7329 26.3569 25.3999 20.6699 20.8985 20.7141 26.6699 26.1628 20.7812 20.6918 20.6956 20.8008 26.3823 26.3117 20.7165 26.2709 26.3236 20.7517 20.7684 20.7377 20.6658 20.9578 20.7037 26.1454 20.8314 26.4241 20.6930 26.3694 20.8530 20.7104 26.3948 26.2998 26.2042 20.6557 26.3208 20.6034 26.3074 20.7228 20.8137 26.2516 20.7539 26.5930 20.6185 20.7177 26.4486 26.4004 20.6661 20.7015 26.3623 26.2712 26.2793 20.7216 26.3062 20.6326 20.6642 25.9214 26.2056 26.2743 20.7760 20.8148 26.3018 26.2826 26.4234 20.8705 20.5887 26.2629 20.7110 20.4917 26.3282 26.3772 Niacinamide 24.3348 24.5432 24.6525 24.3929 24.6430 24.2653 24.6921 24.7191 24.2016 24.4762 24.5931 24.2726 25.2841 24.4299 24.3441 24.5871 24.3919 24.4163 24.5950 24.5349 23.7031 24.8408 24.7384 24.6380 24.7187 24.6875 24.6480 24.3989 24.5084 24.6256 24.2276 24.1218 24.4364 24.4523 24.2312 24.4379 24.4760 24.7698 24.4012 24.4640 24.5024 24.4407 24.0288 24.3944 24.3428 24.4735 24.6926 24.5475 24.6421 24.7585 24.5999 24.5819 24.7270 24.4566 24.2292 24.6292 24.6299 24.1402 24.5085 24.4153 24.5020 25.2508 24.2966 24.6449 24.3984 23.9122 24.7427 24.4745 24.1533 24.3814 23.9593 23.6228 24.5233 24.3786 23.6925 23.2661 23.6436 23.5360 24.2899 24.8010 24.1060 23.4964 24.5816 23.7555 24.3146 24.5168 24.0227 23.9842 24.3065 23.9898 Nicotinic acid 16.1444 16.7434 16.5346 16.3288 15.9076 15.4699 17.6119 16.5655 17.1163 16.5063 16.6967 16.7285 17.4304 15.7683 16.4566 16.1059 16.0171 16.7924 17.1416 15.3980 15.9022 16.6810 15.3827 16.7585 16.4320 15.5240 16.8829 16.2770 15.6654 16.3270 15.7953 15.6194 15.9389 15.7279 16.2241 15.4972 16.2401 16.3422 16.7383 15.7970 15.6438 15.3751 15.6655 15.8364 16.1666 16.2791 17.3060 15.7261 16.8351 15.8410 16.5446 15.6545 15.8382 16.3876 15.8410 15.9275 15.5208 15.5465 15.2473 16.3936 15.1222 15.4791 15.2430 15.1354 15.2496 15.0510 15.5447 15.0499 15.3858 15.3872 15.1041 15.1346 15.3258 15.2615 14.6864 14.8997 14.6725 15.6403 15.4221 15.2261 15.5216 15.2327 15.3577 17.3727 15.5077 15.1273 14.9378 15.5583 15.5543 15.1064 N_-Methyl-L-lysine 18.8004 18.3324 18.2966 18.9774 18.4862 18.0224 19.4209 18.9517 18.7500 19.3287 19.5913 18.6246 18.6084 19.5514 18.9513 18.2211 18.9266 18.5606 18.8880 19.3879 18.8466 19.6684 19.0274 18.8614 19.7512 18.7784 19.4910 18.7555 19.0139 18.0027 18.4487 19.2791 19.3890 19.1727 18.7076 18.7479 18.3037 18.5343 18.2162 19.1630 18.9679 18.6084 18.6765 18.7975 18.8145 19.3945 18.6489 18.3029 18.9607 18.0692 18.7923 18.8157 18.2755 18.2518 18.6935 17.4513 18.2409 19.5584 19.5193 18.8598 18.2046 18.4803 17.7990 17.4850 18.5846 18.4267 17.7046 18.3117 18.1024 18.0636 18.7189 18.0923 17.5554 18.4927 18.2226 18.4509 18.7031 18.5978 18.0968 18.6725 18.1216 18.5150 18.6103 18.3892 18.1394 18.6248 18.1598 17.7445 18.5478 18.4728 N__N_-Dimethyl-L-lysine 17.5671 17.1946 17.1095 17.8383 17.1359 17.0996 18.0852 17.5701 17.6178 18.1338 17.9452 17.5621 17.2514 18.1044 17.9304 17.1060 17.5339 17.4892 17.5813 18.1582 17.7430 18.3397 17.8572 17.9674 18.5141 17.7453 18.2799 17.4464 17.9032 17.1396 17.4828 17.5117 18.1910 17.9888 17.9824 17.9271 17.3443 18.0901 17.2876 18.1240 18.1944 17.7449 17.6470 18.0301 17.7894 18.4283 17.7894 17.5942 17.8809 17.4521 17.9675 18.0358 17.2948 17.6765 17.7946 16.8563 17.4675 18.1114 18.1512 17.7079 17.6998 17.8891 17.6031 17.0386 17.7297 17.8577 17.2931 17.6896 17.6999 17.5886 17.9946 17.5564 17.2062 18.0317 17.8138 17.8949 18.0381 18.0947 18.0012 17.9913 17.5925 17.9063 18.1349 18.2355 17.6908 17.6548 17.7427 17.4495 17.7411 18.0113 O-Acetylserine 18.2667 18.2029 17.8461 17.8598 17.5286 17.8696 18.6427 18.1413 18.0777 18.5119 18.3030 17.6125 18.8644 18.2949 18.1890 17.9862 17.6764 18.1699 18.3201 18.5892 18.2980 18.7044 18.3524 18.1363 18.4203 17.7649 18.9695 18.4602 17.8805 17.5246 17.6740 17.6036 18.4522 18.3721 18.1404 17.9691 18.3901 18.1804 17.7953 17.8567 18.2453 18.0760 17.8994 18.5786 18.0066 18.5055 18.0576 18.3464 18.0538 17.9528 18.6272 18.6603 18.2584 18.0098 18.4819 17.6286 18.3474 17.8064 17.9261 18.5103 17.7745 18.5236 17.6669 17.3963 18.0122 18.3165 17.7600 17.9338 18.1311 18.3818 18.3026 17.4152 18.2847 17.6994 17.2560 18.4275 18.1642 18.1919 17.6987 17.7054 18.4118 18.4410 18.7655 18.3327 18.4056 18.4469 17.7973 17.9965 18.7930 18.4517 Ornithine 21.7679 22.3470 21.1592 21.5203 21.5724 21.1789 21.8925 22.4547 21.8944 22.0007 22.9740 21.2057 21.6232 22.6673 21.5514 21.1607 21.8744 22.0593 21.3116 22.7325 21.7524 22.3056 22.4245 22.0692 21.8715 21.8252 22.2628 21.5424 22.1430 20.7654 21.2462 21.2513 21.8990 22.1094 21.7512 22.3615 21.6015 21.7341 21.1563 21.4682 21.8844 21.4107 21.4429 22.1787 21.5351 22.7077 22.2987 22.0224 21.8359 21.7516 22.3896 22.0930 21.9726 21.3055 22.0430 21.0470 22.3881 21.9524 21.7984 22.0831 22.8518 23.1162 21.9365 21.8979 22.8834 22.8694 22.0420 22.6612 22.7347 22.9746 23.2649 22.3232 22.5953 22.6831 22.4744 21.9530 21.7443 22.2766 22.4236 22.7632 23.2883 23.1064 23.2780 22.6345 22.5848 23.1965 22.1204 22.5339 23.3682 22.9909 Pantothenic acid 21.5512 21.2639 21.3200 22.2057 21.4884 20.8986 21.9046 21.9880 21.5950 21.7872 21.8419 21.8144 21.2685 21.4514 21.3896 21.7968 21.9700 21.2160 21.7583 21.0219 21.8115 22.1849 21.8943 21.3418 21.8168 21.4068 21.5306 21.2553 21.5459 22.2841 21.3322 21.3540 21.6294 21.3772 21.2741 21.4594 21.4319 21.6409 21.7389 21.5319 21.3874 21.2348 21.0442 21.6689 22.0325 21.3813 21.8692 21.6931 21.8472 21.6495 21.6719 Pipecolic acid 21.4157 21.2073 21.5003 21.7034 21.7289 21.5209 21.8499 21.3992 21.8808 22.1671 21.6819 21.5863 22.0022 21.7197 21.8730 21.6809 21.6643 22.0956 21.4200 21.4860 22.2489 22.0894 21.5633 21.9078 22.0066 21.1460 22.1165 21.8074 21.6136 21.6058 21.6611 21.3632 21.8241 21.8073 21.8282 21.9364 22.1765 21.7693 22.0297 21.9863 21.4545 21.6527 21.7321 21.6388 21.8889 22.4541 21.9947 22.0709 21.9668 21.3221 21.9730 21.9903 21.5259 21.9387 21.9364 21.2652 21.7960 21.8829 21.9160 22.0332 19.9336 20.1628 19.8894 19.7564 20.3665 20.1387 20.5014 20.5524 20.3862 20.3466 20.6233 20.2038 19.5374 19.8132 20.0251 18.1990 18.7827 19.2365 19.6216 19.9626 20.1516 19.1551 19.1918 19.8269 18.9854 19.2088 19.3203 19.7462 20.1178 20.1038 Pro-Leu 19.6181 18.5335 19.0912 19.6510 18.3898 18.6342 19.7897 18.4616 19.1588 19.7543 18.4432 19.0186 19.5322 18.9431 19.1606 19.0838 18.4247 18.7086 19.6973 18.7504 19.7955 20.0592 18.5976 18.9727 20.2355 18.5512 19.5794 19.5825 18.8420 18.8473 19.5994 18.5018 19.4538 19.8120 19.0628 19.3583 19.5949 19.1026 19.0617 19.4924 19.1328 19.4347 19.5306 19.0513 19.5437 20.1272 18.7900 19.1329 19.6770 18.6426 19.2191 19.8939 18.5845 18.9886 19.6829 18.2104 18.9047 19.3136 18.6240 19.4104 19.5686 19.0348 19.1507 19.3923 19.0466 19.2798 19.5574 18.7340 19.0523 19.4717 18.8713 18.7521 19.2482 18.9655 19.0211 19.3518 18.9145 19.5911 19.5514 18.8468 19.4793 19.5969 18.2609 19.5227 19.8467 18.8776 19.2970 19.6513 19.1474 19.4942 Pseudouridine 14.9672 14.8782 15.0584 15.2506 15.1744 15.0773 15.5762 15.0640 15.2333 15.2477 15.3606 14.9361 15.3127 15.4986 15.3603 14.8880 15.1612 14.9805 14.9220 15.4319 15.3123 15.2776 15.2938 15.3456 15.1988 15.2459 15.1442 15.0617 15.1999 14.8406 14.7759 14.5758 15.1344 15.1823 15.5132 15.4455 15.2906 15.2134 15.2328 15.2294 15.3877 15.0603 14.8058 15.4955 15.4073 15.5428 15.0912 15.1183 15.1372 14.9084 15.1126 15.2784 14.7199 15.1531 15.1400 14.7064 14.9806 15.1004 15.0977 15.5098 15.0394 15.3954 15.1372 14.7684 15.0764 15.1955 14.9591 15.3360 15.1905 14.8544 15.2436 14.6920 14.8953 15.1767 14.8173 15.0837 15.3374 15.4550 14.8568 15.2821 14.6838 15.1102 15.1899 15.8017 15.2907 15.0339 15.2206 15.0566 15.4962 15.4353 Pyroglutamic acid 19.4904 19.1354 19.6439 19.5388 19.2463 18.6218 19.3975 19.7754 20.1702 19.6689 19.3515 20.3495 19.3571 19.4301 19.0752 18.9866 19.0873 19.9139 19.7842 19.7137 20.2323 19.2894 19.3804 20.2624 19.1674 20.2898 19.7830 19.1037 19.2290 19.4945 19.0974 19.5673 19.6855 19.3965 19.7468 19.9211 19.7700 19.4250 19.5079 19.6467 19.3355 19.6686 20.1009 19.7939 19.7008 19.0858 20.1824 19.6388 19.1888 19.7276 19.7442 19.1082 19.1928 19.4935 18.7182 19.1643 19.0752 19.5977 19.4867 18.6950 19.5192 18.5992 18.3866 19.7958 19.7904 18.7802 18.6230 20.4023 18.9317 19.7067 19.0053 19.2789 18.8809 19.0349 19.4452 19.1379 19.0410 19.0567 19.3512 19.8832 19.5450 19.7171 19.5433 21.8221 19.2905 18.7453 18.8103 19.0949 19.0851 Quinoline 17.5419 17.4498 17.0048 17.5537 17.1925 16.9883 17.6638 18.0286 17.5856 17.5728 17.6672 17.2849 16.8167 17.5780 17.6414 16.9889 17.7476 17.4639 16.9843 17.6927 17.5349 17.6523 17.6476 17.6343 17.5785 17.6125 17.9930 17.3018 18.0646 17.5100 17.3971 17.3507 17.5801 17.4582 17.6864 17.5205 16.9794 17.8335 17.4308 17.4536 17.6193 17.5150 16.8353 17.4738 17.6609 17.8369 17.8364 17.6852 17.6047 17.7489 17.9129 17.4691 17.5262 17.2140 17.9293 17.1745 17.5118 17.5721 17.6275 16.7507 17.5804 18.1027 17.3553 17.4260 17.7598 18.0521 17.4464 17.5543 17.7954 17.6299 17.8839 18.0510 17.6948 17.7115 18.1817 17.2033 17.3575 17.3198 17.8607 17.9802 18.2464 17.6670 17.8754 18.0453 17.2375 17.7600 17.4340 17.1332 17.6373 17.8933 Quinolinic acid 14.3241 14.1890 15.0533 14.1324 15.2009 15.2118 14.6953 15.6375 17.3493 14.6739 16.5053 16.2894 14.1788 14.6445 17.0928 13.3960 15.3332 16.9052 13.3262 13.3663 16.5642 14.0859 13.3925 16.6090 14.6202 14.1111 16.2741 13.4154 14.8094 14.4120 12.2199 12.5917 13.2971 12.7669 14.1126 13.6597 14.8556 15.9966 15.7260 13.2633 12.0784 13.2463 13.0715 15.1254 15.2629 14.3290 15.9505 15.6399 14.6475 16.8596 15.3688 14.7424 16.0363 14.3264 13.9397 15.6372 12.9183 12.5864 14.0968 12.9526 13.2929 12.0000 12.8841 12.3884 13.3433 13.5907 12.2154 13.5584 13.0657 12.2744 12.7145 12.5072 12.0000 12.4392 12.0000 12.0000 12.3291 12.0000 12.0000 12.6896 13.2379 12.0000 14.1672 13.4620 12.4045 12.9122 13.1506 12.0020 13.3711 Ribothymidine 17.0239 15.7063 16.9640 17.0020 16.1443 16.3639 17.8000 16.2688 17.2739 17.6103 16.7379 16.8293 17.2838 17.2156 17.4552 16.9107 16.9038 16.5935 17.0864 16.3695 17.6155 17.8753 15.8971 16.9775 15.7533 17.3106 17.5489 16.3453 16.1600 17.3175 16.9058 17.6411 16.7108 17.3575 17.3033 16.4470 17.3860 17.5056 16.0761 16.9284 17.5287 16.1394 17.3998 15.9759 17.0521 17.8021 15.8547 17.0429 17.4442 16.0164 16.0446 18.0195 15.3308 16.1395 17.7200 16.8377 17.3385 16.2932 15.8615 15.8705 15.9854 16.6689 16.4522 16.2686 16.4581 15.8767 16.0462 16.2960 15.3473 15.7229 16.4162 16.1184 17.0221 17.0890 16.5278 15.9548 16.2927 15.4866 16.1009 15.6702 16.6465 16.7392 16.5245 16.6502 16.3905 16.6690 16.3890 (S)-b-aminoisobutyric acid 20.6833 20.4896 20.7080 20.6502 20.6452 20.5185 20.6108 20.6209 20.5208 20.6762 20.5533 20.4840 20.6918 20.6195 20.6896 20.5891 20.5388 20.5059 20.5465 20.5365 20.4806 20.7529 20.6191 20.6321 20.6722 20.5820 20.7273 20.5359 20.5902 20.4762 20.5784 20.4548 20.6908 20.7006 20.5007 20.6103 20.7420 20.6635 20.5090 20.4612 20.5142 20.5704 20.5464 20.5252 20.6853 20.7069 20.5543 20.5415 20.6204 20.5770 20.5944 20.4932 20.5249 20.5399 20.5976 20.4152 20.4926 20.5917 20.5275 20.7067 20.7006 20.6139 20.4818 20.6560 20.6200 20.6976 20.5901 20.5967 20.6866 20.6128 20.6012 20.6568 20.6311 20.5184 20.7319 20.4693 20.5273 20.5808 20.6865 20.7008 20.6426 20.6309 20.5986 20.6167 20.5972 20.6377 20.6246 20.5289 20.4660 20.5806 Taurine 25.2112 25.1237 24.8385 25.1648 25.2938 24.5643 25.4324 25.5096 25.3222 25.5282 25.3197 24.7930 25.1342 25.4420 25.0651 24.8730 25.3534 25.0619 25.1307 25.3726 25.3917 25.6853 25.2194 25.4386 25.6811 25.0924 25.6681 25.3680 25.5264 24.7953 25.0495 25.2370 25.4103 25.4759 25.4852 25.3929 25.3850 25.6693 25.0966 25.4528 25.3835 25.4538 25.3152 25.4183 25.5704 25.8754 25.4600 25.2763 25.5111 25.3035 25.4389 25.4170 25.1554 25.2370 25.5305 24.8223 25.1667 25.2124 25.5874 25.4347 25.1353 25.6404 25.0306 24.9745 25.3933 25.3537 25.0784 25.1700 25.1127 25.1101 25.3767 25.0275 25.0347 25.1490 25.2099 25.5203 25.2810 25.4485 25.0472 25.5472 25.2212 25.7174 25.9025 25.6937 25.2557 25.4347 25.0344 25.0336 25.4061 25.4788 Taurocholic acid 15.4258 15.4874 15.8610 15.6311 15.7103 15.2451 16.1473 15.8869 15.6740 15.6102 15.5403 15.2736 15.9033 15.3832 15.2768 15.7214 15.3412 14.8692 15.2168 15.2485 15.9949 15.0521 15.2178 15.7546 15.5514 14.9257 15.7642 15.1039 15.5324 15.7541 15.6707 14.8186 14.8590 15.4337 15.5415 15.2829 15.8746 15.5949 15.6454 14.6625 15.3035 15.3049 15.2238 15.7225 15.6824 14.9947 15.1630 15.2154 15.3699 15.0343 15.3810 16.1618 14.8395 15.5284 15.2086 15.4977 14.4178 15.3055 15.6056 14.5687 14.9627 14.6868 14.2685 14.4945 15.3384 13.9689 14.9414 15.6472 15.1859 13.4767 15.2237 15.3661 14.2983 15.6641 15.0694 13.5749 15.5494 14.2269 14.9990 15.2231 16.3525 20.0749 19.8409 19.9361 14.5647 15.0424 14.3774 15.1652 15.3521 14.1612 THIAMINE 15.0455 15.0624 15.6254 15.3452 15.9529 14.9653 15.6081 14.7181 15.6416 14.9698 15.3388 15.5302 15.3969 14.7162 15.4097 15.2827 15.3928 14.8806 15.1025 15.0976 15.5864 15.1948 14.9131 15.6406 15.4498 15.3472 15.1980 15.6050 15.5467 15.2847 15.1945 13.8772 14.2914 15.0010 14.6399 14.3216 15.5772 15.2699 15.4285 15.5108 14.6134 15.4429 15.7325 14.8522 15.5248 15.7149 15.1552 14.7673 15.7080 14.6062 14.2963 15.3574 14.8303 15.3363 14.9437 14.9944 14.7953 15.2037 14.7745 15.4173 15.8090 15.0196 15.3513 15.5578 14.9705 13.7663 16.0853 16.1925 14.5445 15.2009 15.3364 15.2764 14.6976 15.9089 14.8038 14.3342 14.6029 14.3320 15.7757 15.3246 14.0884 14.4882 14.6445 15.2665 16.2830 15.0164 15.4086 16.2793 15.7584 14.5212 Thymidine 16.9189 16.6934 17.2800 17.2392 16.8457 16.5851 17.3087 16.7388 17.0439 17.0908 16.7920 17.0068 17.4912 16.4968 16.5071 17.0949 16.4018 16.3230 17.3955 17.0858 17.4744 17.0497 16.6074 16.4979 17.2024 17.0050 17.2926 17.2027 16.6744 16.1454 16.8624 17.1878 16.5514 17.1017 16.8819 16.7870 16.7399 16.6648 15.9941 16.8189 16.7202 16.3362 16.8228 16.4800 16.9049 16.6224 16.5304 16.5508 16.9304 16.4426 16.6921 16.9345 16.5971 16.5359 16.6237 16.6335 16.8002 17.8824 16.7861 17.4538 16.6273 16.9719 16.0753 16.4615 16.8956 16.5685 16.4103 16.7384 16.5834 16.5293 16.8795 16.7636 16.2383 16.5882 16.3322 17.7906 17.6275 16.6737 16.7901 16.6421 16.8824 17.0847 17.3090 16.8433 17.4240 16.9737 16.4134 17.2191 16.8556 16.4686 Trigonelline 23.2088 21.7176 22.4563 23.4657 22.2759 21.9042 23.4619 21.6940 22.1227 23.8139 22.1739 21.9236 23.2724 22.4857 22.6309 23.3828 22.0726 21.7172 23.4441 22.9006 23.0144 23.8722 21.9815 22.1447 24.5198 22.0035 22.5195 23.5530 21.9403 21.4308 23.0757 22.7170 22.3853 23.0274 22.0424 22.4575 22.6968 21.3080 20.9470 23.0743 21.6880 21.7057 23.3050 21.7559 22.0402 23.6077 21.6063 22.5866 22.9983 21.4327 22.4085 22.7477 21.7789 21.5844 23.1180 21.0263 21.6225 22.9789 22.4509 21.6771 16.4813 16.5095 15.9496 16.5366 17.3969 16.5468 16.4285 16.3506 15.9159 16.4202 17.2713 16.2260 16.0388 16.5856 16.5390 20.7801 16.0670 15.5014 16.3999 16.2403 15.7812 16.4451 16.1413 18.0858 17.4917 15.5126 16.4898 16.8847 16.1253 15.7900 Uracil 15.9819 15.4762 16.3527 16.3741 15.9772 15.8671 16.2173 15.6156 16.2749 16.4037 15.7992 16.1150 16.6397 15.5257 15.7993 16.2215 15.4477 15.5568 16.0948 15.9109 16.5638 16.2805 15.4625 15.5163 16.1578 15.7142 16.5478 16.2637 15.8327 15.3500 16.1122 16.2698 16.1132 16.3741 16.1717 16.1709 16.2665 15.6458 15.4714 16.3319 15.9166 15.8309 16.1328 15.8592 16.1958 15.9006 15.6837 15.8865 16.0264 15.2814 15.7301 16.1703 15.2462 15.7917 15.9683 15.3290 15.9060 17.1502 15.8190 16.9645 16.0573 16.3669 15.5422 16.0080 16.3583 15.7798 15.9197 16.1103 15.9896 16.0281 16.1805 16.2098 15.7181 15.8938 15.8620 17.1601 16.8561 16.1232 15.9548 16.1823 16.1935 16.5203 17.1106 16.2610 16.7026 16.2615 15.8157 16.4485 16.3617 15.7222 Ureidopropionic acid 22.0786 22.6710 21.9237 22.3938 21.9153 21.1927 22.3885 22.1254 21.9153 22.8820 22.9394 21.9196 23.2495 23.1254 22.2794 21.3624 21.9272 21.5697 22.7893 23.3321 22.8334 22.5865 22.3894 22.2894 22.5146 22.4866 22.2255 22.2181 22.7233 21.2492 21.7151 23.7845 23.1667 22.7086 23.2228 22.2384 22.0281 22.8762 21.7067 22.6520 23.3149 22.1812 22.5713 23.0573 21.9983 21.6191 22.4469 21.8782 21.7400 22.1090 21.7874 21.6843 21.8076 21.7089 21.7334 21.8170 21.9916 23.3666 24.1405 24.1266 23.4928 23.9339 23.2685 23.3880 22.7607 23.7488 23.4405 23.5559 23.9615 22.9824 23.2121 22.9864 22.5162 22.9072 22.6960 24.9671 24.4262 23.5526 23.3821 23.4491 23.1503 24.5341 25.0324 24.1364 24.6313 24.3131 23.0810 24.5281 24.2618 23.6616 Uric acid 16.9963 17.8959 17.3134 17.2668 18.9394 17.1248 18.0416 18.7758 18.1750 17.4968 19.0111 17.0361 17.2140 18.7525 17.7946 17.0500 18.8359 17.5048 16.9656 18.6236 17.8646 17.9867 18.5795 18.3854 17.9211 18.1040 16.2248 17.3978 18.8508 17.4959 17.8241 17.4492 18.0852 17.7581 18.1432 16.4962 17.9038 18.3005 17.8731 17.8961 18.0791 17.8363 18.1923 18.0340 17.7704 17.9899 18.5905 18.0595 18.3848 17.9469 17.4933 18.0494 17.7938 18.1038 18.1521 17.1608 18.2189 17.3276 14.7644 18.5907 17.3865 18.5333 17.8017 16.8413 17.4299 16.9963 18.1933 18.0225 18.1259 17.3877 18.4138 17.7857 16.6653 17.9530 17.8520 17.2988 17.7136 17.6646 17.7879 18.4170 17.1715 18.7889 20.3513 18.8626 18.1405 18.1649 17.2675 17.6188 18.4093 17.8333 Xanthurenic acid 16.8015 16.7623 16.5583 16.6161 16.2971 15.5555 16.2206 16.7030 17.6129 16.4309 16.8617 16.2285 17.2283 17.1521 17.1284 15.6298 16.1155 16.5166 17.0329 16.8469 17.8128 16.6499 16.8788 17.3528 16.7873 16.2839 16.5916 16.7301 17.0115 15.9267 15.7452 15.5980 16.3572 16.1899 16.6209 16.5958 15.9369 16.6512 15.9924 16.0354 16.6618 17.0442 16.6512 16.6532 16.7997 15.9511 16.7046 16.4414 16.1619 16.3103 16.2697 15.1061 16.3880 16.1628 15.8235 16.4922 16.6020 15.8447 15.9591 16.5183 15.1182 14.8757 14.5861 14.8801 14.4603 15.6951 14.4193 14.1517 14.9536 14.0717 14.7726 15.0261 14.5815 14.4070 14.9731 15.5005 15.6559 15.7290 13.5912 14.6151 14.9010 14.7454 14.9189 15.3660 16.2528 15.5239 15.5772 15.6602 15.0697 15.5892 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1,2-O-(1-methylethylidene)-alpha-D-glucofuranose 1H-Indole-3-acetamide 1-NAPHTHYLAMINE 2-Aminoisobutyric acid 2-oxindole 2-Piperidinone 2-Pyrrolidinone 3-hydroxy-2-methyl-4H-pyran-4-one 3-Methylhistamine 3-Methylhistidine 4-Acetamidobutanoic acid 4-Aminohippuric acid 4-Guanidinobutanoic acid 4-Hydroxybenzaldehyde 4-Hydroxyproline 4-Pyridoxic acid 4-QUINOLINECARBOXYLIC ACID 5,6-dihydro-6-methyluracil 5-Aminolevulinic acid 5-VALEROLACTONE 7-Methylguanine Acetoacetic acid Acetylglycine Adenosine Adenosine diphosphate ribose Adenosine monophosphate Adenosine triphosphate ADP Alanyl-Glutamine Alanyl-Methionine Allantoin Aminoadipic acid Anserine Betaine Butanal Carnosine CHOLINE Cinnamic acid Cortisol CREATINE Creatinine Cyclic AMP Cytosine D-ALANINE Deoxycytidine Deoxyuridine Dihydrouracil Dimethylglycine Flavone Gamma-Aminobutyric acid Glucosamine Glu-Glu GLUTATHIONE Glycerol-3-P Glycerophosphocholine Glycyl-Asparagine Guanidinosuccinic acid Guanidoacetic acid Guanosine monophosphate Hippuric acid Homocysteine thiolactone Hypotaurine Imidazoleacetic acid Indole-3-carboxylic acid Indoleacetaldehyde Indoleacetic acid Indoleacrylic acid Indolelactic acid Inosinic acid isofagomine (d-tartrate) Kynurenic acid L-Acetylcarnitine L-Asparagine L-Aspartic acid L-Carnitine L-Cystathionine L-Glutamic acid L-Isoleucine L-Kynurenine L-Norleucine L-prolyl-L-glycine LysoPC(15:0) LysoPC(16:0) LysoPC(P-16:0) Methylcysteine Methylimidazoleacetic acid N4-Acetylcytidine N6,N6,N6-Trimethyl-L-lysine N-Acetylasparagine N-Acetylgalactosamine N-Acetylhistamine N-Acetyl-L-alanine N-Acetyl-L-aspartic acid N-Acetyl-L-methionine N-Acetyl-L-phenylalanine N-Acetylneuraminic acid N-Acetylserine N-acetyltryptophan N-Alpha-acetyllysine Ne-(1-carboxymethyl)-L-lysine N-Ethylacetamide Niacinamide Nicotinic acid N_-Methyl-L-lysine N_,N_-Dimethyl-L-lysine O-Acetylserine Ornithine Pantothenic acid Pipecolic acid Pro-Leu Pseudouridine Pyroglutamic acid Quinoline Quinolinic acid Ribothymidine (S)-b-aminoisobutyric acid Taurine Taurocholic acid THIAMINE Thymidine Trigonelline Uracil Ureidopropionic acid Uric acid Xanthurenic acid METABOLITES_END #END