#METABOLOMICS WORKBENCH NgocCalico_20230706_104102 DATATRACK_ID:4147 STUDY_ID:ST002956 ANALYSIS_ID:AN004854 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 RPLC method for lipidomics CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Accucore C30 column (250 x 2.1 mm, 2.6 µm) CH:COLUMN_TEMPERATURE 35 CH:FLOW_GRADIENT The column was equilibrated in 30% B for 7 minutes before injection. The CH:FLOW_GRADIENT gradient then increased to 43% B for another 7 minutes, followed by an increase CH:FLOW_GRADIENT to 65% B over 5 min and then slowly increasing to 70% B over 18 min. B was then CH:FLOW_GRADIENT increased to 88% for 1 min, followed by another slow increase to 95% over 20 CH:FLOW_GRADIENT min. Over the next 2 min, B was increased to 100%, followed by isocratic flow CH:FLOW_GRADIENT for another 2 min. After this step, the gradient was dropped to 30% B within 0.1 CH:FLOW_GRADIENT min and kept on isocratic flow for the next 5 min, resulting in a total run time CH:FLOW_GRADIENT of 67 min. CH:FLOW_RATE 200 uL/min CH:SOLVENT_A 20 mM ammonium formate in [60:40] ACN:H2O, 0.25 µM medronic acid CH:SOLVENT_B 20 mM ammonium formate in 90:10 IPA:MeCN, 0.25 µM medronic acid CH:CHROMATOGRAPHY_TYPE Reversed phase #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 Set parameters on MS1 were 140,000 resolution, AGC target of 3e6 at max. IT of MS:MS_COMMENTS 100 ms with scan range of 200 to 2000 m/z. MS2 parameters consisted of 17,500 MS:MS_COMMENTS resolution at loop count 8, an AGC target of 3e6 at max. IT of 150 ms with MS:MS_COMMENTS isolation window set to 1 m/z and underfill ratio at 1%. Dynamic exclusion was MS:MS_COMMENTS set at 15 sec with an apex trigger from 5 to 30 sec. Stepped collision energies MS:MS_COMMENTS were set to 20, 30 and 40% NCE. Raw files were converted to mzML using MS:MS_COMMENTS MsConverter, and search against in-house libraries for feature identification MS:MS_COMMENTS using Maven 2. MS:ION_MODE NEGATIVE #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-Methylxanthine 20.7620 19.8802 19.4578 20.0986 19.4120 20.0827 19.9928 19.2146 19.9469 20.7025 19.6962 19.7514 20.0284 19.5094 19.5883 20.2319 19.6104 19.9978 20.1555 19.7606 20.2395 20.6294 19.6342 19.8363 20.8153 20.3537 20.4888 20.4712 19.6718 19.7812 20.1751 20.1392 20.8781 19.9481 19.6582 20.6784 19.9605 20.3731 20.3753 19.8829 20.3324 19.7932 20.0550 19.8003 19.7183 19.6947 19.8296 20.0614 19.8752 20.4007 20.6714 20.0275 19.7523 20.1401 20.4019 19.8378 19.9098 19.7173 20.1682 19.8722 20.2240 20.4487 20.4502 20.0748 20.3726 20.8261 20.4874 20.2301 20.5131 20.1937 20.2506 20.3970 19.8888 20.1969 20.5745 18.0193 20.4044 20.2945 20.0870 20.3179 20.5187 20.4205 19.9245 21.5250 20.1207 20.6456 20.5239 20.0294 20.4025 20.8246 2^_4^-Dihydroxyacetophenone 19.9819 18.8047 19.5460 19.1184 18.3289 19.0425 18.5651 17.2366 18.6275 18.8386 17.4775 18.1794 19.3124 17.5689 18.4721 19.6246 17.6494 17.9705 18.8638 18.3397 18.5009 19.4247 18.3894 18.4865 19.3727 19.2197 18.8954 19.9995 18.6805 18.7522 18.8280 17.3835 19.2806 18.3583 17.6707 18.5920 19.2492 19.4560 18.5895 18.2846 18.8999 18.6383 18.7270 12.0000 17.7412 18.4239 18.4658 17.7508 18.0637 19.2523 18.6537 18.2686 18.1499 18.4059 18.9318 18.9939 18.5175 17.8376 18.7276 18.5493 19.6576 19.8642 19.2755 18.6752 19.2552 18.8244 19.2825 19.5855 18.6460 19.0089 19.1224 18.4474 18.2544 18.8289 18.9278 18.0021 18.3968 18.3619 18.8365 19.9315 19.1966 19.2311 19.0021 19.7626 19.3165 19.6340 19.3486 18.9647 19.3019 19.2101 2-DEOXY-D-GLUCOSE 17.5900 17.5974 17.2336 16.8240 17.8236 17.5597 17.1001 17.2674 17.2285 16.4620 17.1731 17.0925 16.6641 17.0176 16.5118 17.3799 17.4344 17.5681 16.8755 17.1148 16.9288 17.2026 17.2897 17.6082 17.2260 17.1052 17.1827 17.1503 17.0562 17.4168 17.4078 18.1165 17.6518 17.1215 17.6297 17.2273 17.9446 17.5404 17.2992 17.2060 17.8591 17.1142 17.4889 17.6063 16.8153 17.2727 17.5571 17.2377 17.4430 17.5921 17.6377 17.3234 17.7822 17.8632 17.5189 17.7658 17.5282 17.6415 18.1256 17.7495 17.4215 17.3359 17.0058 17.3964 17.4832 17.5130 17.7120 17.4672 17.3173 17.2719 17.0446 17.4457 17.1291 17.1307 16.8738 18.2486 17.7288 17.1697 17.1984 17.7272 17.1734 17.6643 17.5689 17.3893 17.4177 17.8815 17.2641 17.8585 17.7247 17.5236 2-Hydroxy-3-methylbutyric acid 26.8194 26.1751 26.2228 25.9148 26.1266 26.0969 26.0233 26.0527 26.3530 26.9280 26.1967 26.1656 26.1337 26.0000 25.6871 26.1687 25.9142 26.1984 25.8779 26.0765 26.1960 26.7619 25.9214 26.1710 26.6229 27.1131 27.0980 26.2198 26.0140 25.9834 25.7874 27.1740 26.7203 25.3322 25.3719 26.6261 25.8611 27.0248 25.9701 25.2691 26.5233 25.4870 25.3457 12.0000 25.0998 25.6605 26.0310 25.6312 25.9518 27.0606 26.7590 25.8040 26.0217 25.8566 26.5929 26.0984 25.9407 25.7456 27.1403 25.9254 26.3096 26.6255 26.4832 26.3129 27.0501 26.9803 26.7656 26.8381 26.5469 26.1565 26.2574 26.9097 26.0882 26.4315 27.2193 27.3223 26.7883 25.9174 25.9656 27.0962 26.9710 27.0538 26.8560 27.3479 26.7011 27.4543 26.3034 26.7747 26.6350 26.4396 2-Hydroxybutyric acid 25.8064 26.6938 25.8543 25.6538 26.7184 26.0320 25.5894 26.4283 26.1005 25.8863 26.7343 25.4653 25.7665 26.7419 25.6324 25.6998 26.6038 26.0804 25.6585 26.5518 26.1407 25.5834 26.1597 26.3439 25.7844 26.7164 25.9372 25.6874 26.2465 25.8735 25.5370 27.1314 25.9588 25.6075 26.2843 26.0764 25.6001 27.1078 25.7748 25.6498 27.0015 25.6503 25.6853 26.5587 25.6374 25.5009 26.4300 25.9595 25.3822 26.9016 26.3948 25.6039 26.3764 26.0952 25.6123 26.5452 26.3646 25.3877 27.0931 26.2949 26.0778 26.3063 25.8523 26.3816 26.3094 26.1132 26.2785 26.4288 25.8593 26.3268 26.2655 26.3172 26.1834 26.1126 26.1840 26.2201 26.4734 25.6835 26.1354 26.5238 26.3474 26.5741 27.4454 26.8480 26.2544 26.8532 25.9348 26.3721 26.3621 25.9597 2-Ketobutyric acid 21.9722 22.1424 22.0706 21.6150 22.3115 21.9676 21.7999 21.9176 21.9932 21.9938 22.1493 21.7480 22.0020 22.1432 21.6731 22.0241 22.1365 21.8504 21.6864 22.0470 21.9817 21.9077 21.9268 21.9123 21.8143 22.5894 22.2694 21.9147 21.9922 21.7358 21.8612 22.6011 22.1717 21.7024 22.0222 21.9873 21.9974 22.4344 21.8257 21.6828 22.3312 21.7713 21.8788 22.0642 21.6302 21.6642 22.0717 21.7741 21.6333 22.3285 22.2014 21.7036 21.9084 21.9198 21.8138 22.1588 21.9505 21.7509 22.2571 22.0154 21.9312 21.9466 21.8878 22.1621 22.0495 21.7784 22.2552 22.2630 21.7651 22.0107 21.8327 22.0847 21.9547 21.8599 21.9803 22.3203 21.8305 21.7644 22.0886 22.1114 22.0044 22.5044 22.6451 22.8102 22.0055 22.2906 21.8418 22.1742 21.9749 21.8515 2-Phosphoglyceric acid 21.4944 21.6030 21.5744 20.2732 20.5294 21.4559 20.3592 20.2449 21.2317 22.9896 21.1623 20.8723 21.5651 20.5432 20.6347 21.8369 20.5483 21.3333 21.6564 20.8569 21.2325 22.1343 20.6122 20.7638 21.6053 21.3957 21.9962 21.5560 20.4950 20.8450 20.4253 21.6675 21.7234 20.8503 19.5294 22.0244 21.5916 21.3359 20.8138 20.6274 21.0678 20.9631 21.1039 12.0000 20.2270 20.5322 20.1074 20.9319 20.1194 21.2556 21.7029 20.7238 20.6490 20.9308 21.3205 20.3962 20.8757 20.4445 21.3205 21.8737 20.4134 20.9746 20.9471 21.0398 21.1968 21.2342 22.1851 21.2106 21.2817 21.5222 20.6344 20.7538 20.7732 20.3506 20.8623 20.6142 21.7203 20.8392 20.7298 21.1310 21.1121 22.5765 21.6744 21.9040 21.9171 22.2351 20.0848 22.0215 21.3945 20.5965 3-(2-Hydroxyphenyl)propanoic acid 20.5093 18.4084 18.4356 18.8355 18.1818 17.9174 18.4905 17.9385 18.5318 20.2205 17.8055 18.4241 19.0287 18.2675 18.2504 18.9019 18.4555 17.8164 18.9358 18.4303 18.2176 19.6884 18.2531 18.3803 20.2863 19.1808 19.5569 19.6833 17.8294 17.6436 17.3678 18.7487 19.0583 17.9455 17.6520 18.3062 17.6428 19.4774 17.7658 17.9833 18.7872 17.9728 18.5898 12.0000 17.7089 17.7949 18.0216 17.6880 17.8969 19.2452 18.9036 17.4555 18.2399 17.6814 18.7913 18.0488 18.1535 17.5310 19.2466 17.7826 17.1541 18.8374 17.4874 17.1043 19.1605 18.3537 18.7167 18.3385 18.0996 18.0668 18.9583 19.0057 17.2095 17.8098 18.2020 18.2799 19.0664 17.2123 17.1490 19.3673 18.6505 18.6056 19.3244 19.0252 17.3415 19.5801 17.5645 17.2930 18.4732 17.7214 3^-AMP 20.0864 19.2376 19.2966 17.9870 17.8507 18.5280 17.9908 18.3149 17.9677 23.5094 21.0395 19.8523 19.4679 17.2500 18.3491 22.6457 17.8503 21.2716 21.8952 19.6356 18.4315 23.4268 18.8441 18.9939 22.7396 19.9723 22.6728 20.9643 19.1512 18.5585 18.2810 19.2306 18.8064 19.1100 17.2204 18.9807 22.6731 19.2718 20.1633 18.7980 18.4954 18.9283 19.3130 12.0000 18.1272 19.9872 17.4871 22.0082 18.8426 19.0160 18.8662 18.0269 17.8224 23.2762 19.6673 18.3189 18.1598 17.9307 19.1547 19.4005 17.2987 17.1116 21.7568 18.6988 19.9392 17.5543 23.1438 17.8393 21.6667 20.8030 15.2900 16.8531 18.5323 16.5479 17.6141 18.7695 19.7201 18.8477 18.4694 17.9368 15.9640 21.9604 17.4926 19.9824 19.4305 18.7120 16.4483 19.2387 17.2457 18.1758 3-Hydroxyisovaleric acid 22.8482 22.6251 22.6201 22.4118 22.4645 22.5439 22.1068 22.1613 22.7528 22.6821 22.1683 22.4848 22.8806 22.1689 22.3342 22.5989 22.1643 22.6727 22.4804 22.4278 22.9602 22.6628 22.3302 22.5818 22.6312 22.7346 22.6409 22.7092 22.1663 22.4735 22.0485 22.8540 22.9249 22.0517 22.0203 22.6064 22.6618 23.2665 22.8189 22.0533 22.6003 22.0661 22.3896 22.4322 21.8231 22.1000 22.6652 22.4294 22.2929 23.0274 22.8138 22.4097 22.5674 22.6522 22.5941 22.7595 22.7837 22.2713 23.0711 22.6715 22.5633 22.8438 22.3228 22.3414 23.1636 23.2474 22.5189 22.7080 22.3331 22.5691 22.4241 23.0775 22.2809 22.4488 23.4578 22.7840 22.6342 22.3001 22.1310 23.0538 23.0862 23.0575 22.9586 23.2178 22.6678 23.3852 22.3309 22.7286 22.7022 22.5956 3-Hydroxymethylglutaric acid 22.1934 21.9821 22.0260 21.6693 22.9243 21.9280 21.6067 21.6556 21.9311 22.3420 21.8156 21.1415 22.6931 22.6160 20.7854 22.0180 22.4827 21.2061 22.0378 22.0174 22.1834 22.3094 21.2203 21.5664 22.2857 22.5536 22.3744 22.1070 21.4552 20.8942 21.1837 23.4327 21.8848 20.9308 21.3036 22.0437 21.7452 23.4331 21.0091 21.0621 23.1348 21.4333 21.7204 12.0000 20.6894 20.5843 21.3132 20.9070 21.1037 22.1995 22.0888 21.4366 21.7279 21.6566 21.7796 21.8363 21.4385 21.1026 23.0994 22.7157 21.6481 22.5892 21.6618 21.7885 22.3776 22.3510 22.0827 22.0863 21.9224 21.2298 21.8014 22.0825 20.7965 21.5381 21.6787 22.1171 22.6272 21.1266 21.2068 22.4231 22.0256 22.2578 22.8180 22.6125 22.7384 23.3949 21.4924 22.6296 22.5603 21.7337 3-Nitrotyrosine 18.2122 17.8460 18.6410 17.3358 17.9768 18.5506 17.5430 16.0649 18.9508 18.6258 17.6167 17.8547 18.7830 16.2759 16.9143 17.9163 16.6585 18.1138 17.7565 17.2446 18.6497 18.4009 16.3414 17.3473 17.9858 18.4385 18.9174 18.0824 16.3317 17.9002 17.4665 17.6024 17.8323 16.1847 16.3485 17.7523 18.4487 18.1945 17.8971 15.7720 17.6381 16.9033 18.0249 14.6882 16.3985 15.9761 16.9362 16.4672 17.2855 17.1572 18.4650 17.5328 16.8710 17.8515 18.0974 17.1308 17.4776 17.2923 16.9248 17.6196 16.6929 15.8658 17.0248 16.5913 16.9309 17.4265 17.3709 17.3200 16.6581 16.2933 16.4611 17.2707 16.0944 16.9237 17.3455 13.5607 16.8684 16.7471 15.6136 16.7671 17.4883 17.7675 16.9652 18.2244 17.7107 17.2861 16.9722 17.4767 17.1700 16.3536 3-Sulfinato-L-alaninate 18.1700 17.5022 17.0197 17.5959 17.4715 17.1254 17.5292 17.1998 17.2538 17.8682 16.9622 16.1326 17.9030 17.9450 17.3714 17.6053 17.2852 17.2981 18.0230 17.4266 17.5412 17.9097 17.2026 17.3015 17.9882 17.4425 17.0418 18.0398 17.6569 15.7071 16.8320 17.6391 17.2193 17.3087 17.2147 17.3215 17.7776 17.7507 16.9675 17.5677 17.8771 17.4072 17.5460 17.4467 17.2994 17.0348 17.3618 17.2783 16.8601 17.6696 17.3178 17.4017 17.2643 17.4057 17.1355 17.7574 17.6300 17.1616 17.9065 16.3436 16.6052 17.3367 16.9973 16.9555 16.9106 16.9404 16.5298 16.8916 16.9095 16.5667 16.8650 17.0164 16.3229 16.3883 17.1421 17.2239 17.0139 16.9582 16.5719 17.2858 16.7327 16.5953 17.0621 17.1879 16.8999 17.4593 17.1559 16.4187 17.1474 17.5654 4-Hydroxycinnamic acid 18.9031 17.2988 18.8291 18.3108 17.3536 17.4455 18.3533 14.7251 18.0417 19.5158 17.6254 18.1120 18.9754 15.4186 16.5039 19.4537 16.7535 17.6523 18.7832 17.0123 18.1795 19.3373 15.5555 17.4986 19.5307 16.5410 17.3540 19.7865 15.7686 17.1549 15.0308 12.0000 13.9215 12.0000 13.8958 12.0000 16.2942 13.5801 14.0912 14.2826 13.8245 12.0000 15.5486 12.0000 12.0000 15.1204 12.0000 13.7445 15.3348 15.5971 14.3260 14.3304 12.0000 14.2410 15.7893 12.0000 14.3821 14.7199 13.5609 15.8407 16.2091 12.0000 12.0000 14.9664 12.0000 13.9496 16.3611 14.1947 12.0000 14.2667 12.0000 12.0000 14.0928 12.0000 13.4586 14.2835 12.0000 12.0000 12.0000 12.0000 12.0000 15.2955 15.6298 13.7101 15.9857 12.0000 12.0000 15.7285 13.9323 12.0000 4-Pyridoxic acid 18.0618 17.6764 16.3738 15.8913 16.3418 16.2068 16.1171 16.4672 16.4566 16.9471 17.9722 17.8486 17.0499 17.4338 16.9895 18.7670 18.5106 15.7854 17.4739 16.2447 16.6414 16.6848 15.6198 16.7885 16.7540 18.0714 12.0000 15.7263 16.9552 16.4148 15.9707 17.0890 17.3656 16.9495 16.8703 16.9438 17.4803 15.4287 17.0179 18.1645 16.3775 16.7502 18.5006 17.2757 15.7737 17.4603 16.4933 16.1844 16.9189 17.1087 18.2393 16.9597 18.2033 16.7204 5-Hydroxy-L-tryptophan 18.2869 18.0888 18.7922 17.6969 19.0459 18.6873 17.8359 17.2047 19.2340 18.6053 17.8154 17.6897 18.8994 17.0782 16.5889 18.7578 17.6458 18.1028 17.4205 17.6529 18.1240 18.1446 17.3582 17.5861 17.3995 18.4130 18.6185 18.7243 17.4381 17.2752 17.8533 17.8069 18.2347 16.7469 16.6958 17.8253 18.7892 18.2114 17.6730 16.8521 17.5909 17.4028 18.2070 16.6805 16.7186 17.0032 18.0122 17.2997 17.4393 18.3092 18.5154 17.7314 17.6649 18.0794 18.4010 17.7612 17.8364 17.3899 17.8686 18.3018 17.7812 17.6090 18.2744 17.7116 17.7723 18.1611 18.8286 19.0552 17.8776 18.0044 17.9306 18.1642 17.5164 18.0354 18.2668 13.7842 17.4401 17.7789 17.2427 18.2551 18.5194 18.4677 17.4917 18.3156 18.6798 18.1988 18.0728 18.6356 18.8668 18.0425 5-L-Glutamyl-L-alanine 21.0306 19.6836 20.6923 20.4815 19.6411 19.4534 20.4772 18.6986 20.6496 21.1087 19.4472 20.6701 21.5232 18.6416 19.8556 20.5996 18.7968 19.6215 20.7665 19.5421 20.6555 20.8273 18.8279 19.3593 20.8419 19.5204 20.7037 20.9309 19.0080 19.7969 20.0693 18.9674 19.4279 19.6940 18.2470 19.2357 21.0105 19.6664 19.8736 19.7622 19.2408 18.8756 20.4320 18.6143 19.1234 19.7251 19.0731 18.6694 20.0239 19.4243 19.9694 20.2414 19.2480 19.3613 20.3735 19.3266 19.0667 19.5091 18.9839 19.3110 19.7641 19.4852 19.6260 19.6501 18.8846 19.0843 20.6649 19.4666 18.2719 19.9245 19.3115 19.5075 19.5643 19.0448 19.0722 19.1788 18.8420 18.5751 19.3637 19.2287 20.1299 19.8468 19.2900 19.3357 19.9740 19.5428 18.6195 20.3713 19.5011 18.6740 Acetylglycine 22.7787 20.8951 acetyltaurine 21.1652 20.4948 21.1438 20.3542 20.7993 20.0379 20.2590 19.8128 20.4660 21.5346 20.1016 19.8621 21.6950 20.5220 19.8928 21.1094 20.2142 20.1242 20.8388 20.4054 20.4106 21.2524 20.0567 20.1604 21.0748 21.0259 21.0328 21.2096 20.2498 19.8428 20.6778 20.7031 21.0638 20.1930 19.5632 20.3571 21.1636 20.5243 19.9100 20.0345 20.3739 20.3475 21.0052 20.3081 19.6711 19.9514 20.2124 19.9409 20.0189 20.7183 20.7860 20.3840 20.3153 20.3482 20.5779 20.2986 20.1490 19.9642 20.8026 20.7989 19.4192 19.9684 20.0256 19.2226 20.1442 20.1454 20.4009 20.3054 19.8796 19.1894 20.0028 19.7576 18.7256 19.5124 19.3466 20.5629 20.3179 19.5809 19.0457 19.9474 19.7775 20.0898 19.8912 20.1995 20.1502 20.0798 19.6299 20.1275 20.1673 20.1300 Acrylic acid 19.9735 18.0287 19.0548 18.6279 17.5735 17.3772 18.6919 17.5191 19.0138 19.8289 17.7474 18.7270 18.7560 17.7943 18.1970 18.7365 17.9653 18.1626 18.9879 17.8792 19.1505 19.9031 17.5388 18.1655 20.0770 19.1549 20.0620 19.4676 17.5103 18.4054 18.0590 18.6651 18.7354 18.0715 17.7463 18.6442 18.9044 19.4464 18.7914 18.2390 19.1863 18.0799 18.8447 12.0000 18.1879 18.8437 17.9879 18.2723 18.6841 19.0805 19.1322 18.5885 18.3436 18.3560 19.6934 18.2405 18.1251 17.0606 18.7985 17.5611 17.2730 17.9134 17.7597 17.4801 18.0603 18.2489 18.0306 17.1488 17.1266 16.9841 17.1921 18.1542 17.2612 17.1109 17.7674 17.6010 17.5848 17.3026 17.0522 18.0596 17.9268 19.3101 19.8564 19.2745 18.6018 19.0360 17.1279 18.3606 17.8225 16.9057 Adenosine diphosphate ribose 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 Allantoic acid 17.6688 17.4087 16.0304 16.8225 16.2277 16.9035 16.6489 16.7942 15.9813 17.6310 16.7859 16.6083 17.1261 16.8305 16.2503 16.7169 16.1320 16.9085 17.3228 17.2946 16.4247 17.5360 16.9648 16.9564 16.8102 17.5812 17.5459 17.2479 16.1850 16.1103 16.3713 17.6074 18.2886 16.5140 16.1150 17.3857 17.1347 17.2443 16.1087 15.9501 17.3891 15.9344 16.1660 15.9451 15.8034 16.3873 16.7839 16.4947 16.1416 17.4955 17.4192 16.8285 16.7269 16.5405 17.3097 16.2721 16.5847 17.1084 17.5925 16.8235 16.2892 17.2783 16.5336 16.0522 16.9144 17.5368 15.8214 16.4057 17.1195 15.9591 16.7248 17.1355 15.7809 16.4588 17.2398 15.6656 17.1067 17.2109 16.1806 16.9357 17.2654 17.2318 17.8590 17.9376 15.9932 18.0167 16.4285 15.8572 16.3223 17.0911 Allantoin 21.2781 20.8561 20.5359 20.9937 Aminoadipic acid 19.8651 19.6873 19.6293 19.6163 19.8027 19.8949 19.9150 19.4994 20.1882 19.8681 19.0047 19.6556 19.3222 20.4792 20.1048 19.8902 19.2421 19.2010 19.9967 20.2765 19.9521 19.4538 19.4648 19.6828 20.7051 19.6882 19.8096 18.8703 19.5273 19.9155 19.7873 19.3350 19.2675 19.8964 19.4881 20.1871 19.4560 19.2705 19.2612 19.1141 18.7682 19.5347 19.1837 19.2700 19.6254 19.0688 19.2038 19.6237 19.1523 20.0472 19.8477 19.8804 20.2432 19.7061 19.2533 20.6185 20.1391 19.6658 20.4759 20.0622 19.6452 19.8871 19.6131 19.5188 19.7557 19.6894 19.2635 21.0859 20.5960 19.5818 19.9121 19.9901 20.1958 19.3081 19.3176 19.2382 20.9960 20.0354 19.2153 20.8222 19.7320 19.3731 Arachidic acid 19.6155 19.9245 20.4731 19.6772 20.4591 20.1796 19.9328 19.3975 19.9761 19.6689 19.8607 19.7127 20.4015 19.6910 19.3635 20.3228 19.7810 20.0178 19.6223 19.5120 20.0588 19.5485 19.4763 19.7489 19.7801 20.0967 20.5256 19.8627 19.4967 19.9818 19.9630 20.0535 20.1940 19.5004 19.8392 19.7333 20.2362 19.6881 19.8866 19.4411 19.6315 19.6430 19.7146 12.0000 19.5270 19.7057 19.9157 19.4708 19.5230 20.1030 20.1568 20.0973 19.7432 19.9627 19.6366 19.8731 19.9512 19.4764 20.0493 24.2007 19.6885 19.5665 19.9485 19.7476 19.9041 19.7714 19.5055 19.8671 19.3426 19.7676 19.8371 19.9837 19.5228 19.8771 19.9472 16.0988 19.8305 19.9179 19.5142 19.9449 19.8412 20.3201 19.8849 20.4616 20.1487 20.1801 19.9736 20.2610 19.7896 19.7222 Arachidonic acid 21.1213 21.1689 20.5737 20.4834 21.4900 21.2332 20.4951 21.2204 20.8019 21.0119 21.1485 20.6470 20.3934 21.6661 20.3745 20.5963 21.0431 21.3862 20.3447 20.7055 20.3910 20.6891 21.0573 21.1385 21.2438 21.9299 22.0266 20.1137 21.2256 20.4885 20.0450 21.2292 21.0731 19.6834 20.3191 21.0786 20.4315 21.3857 20.7306 20.2271 21.5277 20.6056 19.8422 12.0000 20.4609 20.8524 21.0811 20.6371 20.7198 21.5598 22.2911 20.5559 20.6830 20.9285 21.4837 20.8787 21.0727 20.1183 21.1879 20.4621 22.5895 22.7666 22.3942 22.0121 23.8012 23.2779 21.9624 22.5680 23.6320 22.0616 22.5716 23.6962 21.8239 22.3361 23.3414 20.8181 21.6696 22.1706 22.0554 23.4044 23.6668 22.4330 22.6261 23.1765 21.5617 23.0938 22.1121 21.5343 21.9487 23.7038 cis-Aconitic acid 25.1212 24.7667 25.1842 24.9186 24.8955 24.9292 24.8472 24.1029 25.1356 25.2012 24.4440 24.7911 25.4834 24.4795 24.2955 24.9585 24.5487 24.6311 24.7563 24.5426 24.9281 25.1425 24.3445 24.6783 25.0227 25.4454 25.6932 25.2380 24.2882 24.5445 24.3101 25.1806 25.2338 24.1909 24.0231 24.7233 24.9862 25.0717 24.4731 24.1419 24.7813 24.4880 24.7501 12.0000 24.1390 24.3700 24.5778 24.7095 24.5080 25.0047 25.3636 24.6139 24.5929 24.7517 25.0150 24.6299 24.7508 23.7925 24.8707 25.1375 24.3308 24.9982 24.5648 24.6615 24.4480 24.7309 24.9900 24.8665 24.8163 24.4075 24.5453 24.7823 24.1147 24.0437 24.4541 25.0244 24.0952 24.0972 24.2121 24.5555 24.7966 25.5029 25.0387 25.8395 24.9614 25.4098 24.3489 25.0317 24.7599 24.6873 Citramalic acid 23.0702 22.3032 22.8654 22.6428 22.3634 22.2319 22.3647 21.6416 22.8836 23.2538 22.0866 22.2725 23.3780 22.1164 21.8472 23.0723 22.2212 21.9394 22.8125 22.2841 22.8795 23.1734 21.8681 22.2201 23.1992 22.7964 23.2422 23.1257 21.9593 22.0387 21.9434 22.7727 22.6071 22.0296 21.4521 22.4025 22.7732 23.0723 22.0075 21.8035 22.5884 22.0814 22.7930 12.0000 21.6757 21.7157 21.8992 21.7649 22.1437 22.5697 22.5329 22.3030 22.0463 22.1072 22.6534 22.3592 22.0557 21.1328 22.8093 22.8756 21.8581 22.3590 22.1621 22.2735 22.2802 22.8293 22.8044 22.1352 22.4557 21.7073 21.6997 22.8264 21.3373 21.3040 22.0587 22.2682 21.9494 21.6812 21.8751 22.0001 22.5765 23.3587 23.5848 23.6140 23.2451 23.0695 21.9367 23.1701 22.3348 22.0696 Citric acid 29.3629 28.9202 29.4039 29.0375 29.2762 29.3371 28.9636 28.1084 29.1638 29.2928 28.6383 28.9948 29.5109 28.5417 28.6757 29.3546 28.8027 28.8322 28.9024 28.7794 29.1108 29.3958 28.4948 28.8856 29.2732 29.2092 29.4653 29.3883 28.6202 28.8614 28.6161 29.0273 28.9491 28.3434 27.9955 29.0566 29.4333 29.2628 28.7968 28.4135 29.0393 28.5400 29.0214 12.0000 28.1476 28.5492 28.7333 28.5581 28.7358 29.1510 29.2869 28.8504 28.7967 28.9702 29.2298 28.8894 28.7602 28.1546 29.0984 29.0738 28.2260 28.6798 28.5594 28.6745 28.5515 28.6954 29.1348 28.8398 28.3457 28.4760 28.1243 28.9708 28.0699 28.1171 28.7459 27.2391 28.3781 28.2726 28.2000 28.7025 28.7626 29.1084 29.0861 29.3262 29.1407 28.9985 28.2935 29.1120 28.8288 28.3559 Citrulline 19.1215 19.0701 18.9507 19.1353 19.4930 19.1986 19.1048 19.3992 19.4493 19.6234 19.2636 19.3971 19.4249 18.9342 18.7611 19.2287 19.3151 19.0833 19.1247 19.0448 19.4493 19.3434 19.2898 19.2385 19.1176 19.1815 19.2810 19.1906 18.7842 19.2386 18.8015 18.6961 19.0132 18.8219 19.2574 18.9770 19.4159 19.1331 19.2006 18.8680 19.0206 18.9219 19.2385 18.8908 19.0214 19.0416 19.1168 19.0933 19.2452 19.5079 19.1951 18.9789 19.2519 19.1545 19.1559 18.9096 18.9724 19.1314 18.8464 19.1874 19.5480 19.1967 19.0255 19.4926 19.6710 19.3246 19.3588 19.5081 19.2929 19.2347 19.6004 19.2041 18.8330 19.3508 19.0936 18.7914 19.1435 18.8975 19.0301 19.3357 19.6509 19.4817 19.3216 19.6262 19.6422 19.1387 18.9947 19.3514 19.0907 19.5441 Cysteic acid 16.2030 16.2257 16.6398 16.9524 15.2286 15.8881 16.6621 15.0152 16.6866 17.5802 16.1002 16.3274 17.1241 15.7181 15.6842 16.8146 15.6943 15.9462 16.5609 15.4234 16.3181 16.9347 15.8343 16.0245 16.1332 15.4015 16.7431 16.6099 15.3681 15.8672 15.6700 15.9795 16.1967 15.5235 14.7036 15.3633 16.6902 16.2990 16.3452 15.1807 15.3165 14.7236 16.5068 14.7062 14.8701 15.6881 15.5572 15.8062 15.9520 14.2846 15.7106 16.0498 15.0506 15.9480 16.1120 15.9521 15.0769 15.1473 15.7083 14.6228 14.8091 14.7213 14.0495 14.5691 14.3927 14.5096 15.1119 14.6243 15.0672 15.1800 14.1752 15.1802 14.5081 15.2047 14.9420 12.1869 15.1810 13.8199 15.2348 14.6340 15.1381 15.6148 15.8645 16.0681 15.8138 14.6014 14.8112 15.0628 14.3008 15.3060 Cytidine 18.3966 17.7469 16.7291 17.5677 17.4541 17.9627 17.2689 17.8321 16.9121 18.2357 17.9908 16.9802 18.2687 17.9715 16.7471 18.4404 16.3941 17.8614 18.1970 17.8889 16.7227 18.3549 17.6967 16.5514 16.3051 17.5472 18.2984 18.3373 16.3563 15.4495 17.0202 17.3086 17.6465 17.5969 17.0409 17.6046 18.4564 17.1368 16.4968 16.6897 17.3860 16.3185 17.1272 17.4344 16.0013 18.0455 16.9649 17.5734 16.7607 15.9309 18.0944 18.2687 17.6120 16.7144 18.4429 17.1465 17.7458 16.2629 17.4949 17.5310 17.5290 18.7549 16.4815 17.6502 18.9332 18.7245 17.5226 17.5976 18.5560 18.8986 19.0818 16.9700 18.8126 17.0627 16.9768 17.8059 18.1496 18.0655 17.8150 17.2471 19.3437 18.2049 18.0617 16.6773 17.2068 18.4582 16.7017 17.6077 18.5284 18.7429 deaminoneuraminic acid 17.0154 17.3461 17.5767 16.8375 17.1009 17.4266 16.6056 16.2278 16.9358 16.9363 16.4634 17.3232 16.7423 16.2297 16.4071 17.0564 17.0709 17.1250 16.3120 16.6636 17.1765 16.9252 16.4414 16.7967 16.2562 17.4463 17.4073 16.9277 17.0054 16.5023 17.0400 16.7976 16.7070 16.7579 16.4251 17.1361 17.5553 18.3181 17.3912 16.5888 17.0968 16.7995 17.0937 16.5965 16.7264 17.0045 17.0273 16.8312 17.4985 17.8107 17.8891 16.9942 16.8757 17.1042 17.3100 17.3493 16.8241 16.4175 16.7579 16.6664 19.0867 18.7058 18.7038 18.2895 18.7453 19.2976 19.6100 19.4484 18.7106 18.2287 18.7742 18.8810 18.2027 18.7697 18.6315 16.1907 16.6223 16.8075 18.3704 18.6074 18.8962 17.8144 17.6050 18.9334 18.3904 18.3947 18.1628 18.2666 17.5642 18.1948 DEOXYURIDINE 21.9484 21.3683 21.7668 21.5382 21.8973 21.8735 21.6449 21.5898 21.5497 21.6724 21.5015 21.8544 21.2689 21.2587 21.0927 21.6703 21.5192 21.3800 21.6016 21.5180 21.6807 21.8115 21.2610 21.3104 21.7387 21.4646 21.8630 21.7055 21.1193 21.7172 21.8160 21.7678 21.8262 21.7533 21.8504 21.8324 21.9563 21.5926 21.8682 21.4487 21.9237 21.6620 21.7857 21.7133 21.7213 21.4511 21.5234 21.2929 22.1015 21.7588 21.8657 21.7962 21.4760 21.4903 21.8586 21.3996 21.3756 21.9238 21.6087 21.4067 22.1228 22.0891 21.9640 22.1137 22.2481 22.1375 22.0878 22.0685 22.2126 21.9778 22.0570 22.1843 21.6843 22.2226 22.1752 22.1866 21.6797 21.6758 21.8969 22.1540 22.1324 21.7694 21.9328 22.1685 22.0189 21.9844 22.0956 21.9973 21.8710 22.1270 D-Glucose 26.1248 25.4572 26.2695 26.2344 25.4738 25.6708 26.3160 25.3686 25.9863 26.3958 25.4074 26.1639 26.2984 25.0233 25.7476 26.2241 25.5023 25.5868 26.1281 25.5604 26.0290 26.3023 25.4240 25.3284 26.1821 25.6133 26.3088 26.2772 25.2116 25.8667 26.2256 24.8263 26.1980 25.9197 25.4425 25.6080 26.1311 24.9708 25.8496 25.6761 25.2527 25.7278 25.9524 25.0800 26.0353 25.5334 25.1919 25.2206 25.9204 25.5077 25.8886 25.9296 25.4007 25.3690 25.9668 25.1204 25.3331 25.8336 25.1962 25.3157 26.1012 26.1218 26.0094 26.3109 25.7557 26.1559 25.8917 25.5642 25.9586 25.9499 25.9256 26.1136 25.9527 25.7003 25.9155 25.3891 25.3586 26.0289 26.0142 25.9326 26.4286 26.1397 25.5028 26.1212 26.1283 25.8770 25.8232 26.0868 25.6208 25.9889 Dihydroxyacetone phosphate 28.0915 27.7811 28.2580 27.5452 28.2990 28.0455 27.6300 27.3726 28.0204 28.1028 27.6647 27.5237 28.2546 27.3057 27.3126 28.2134 27.5757 27.5871 27.6022 27.5652 27.7266 28.0513 27.3489 27.5455 27.8578 28.1630 28.1537 28.0539 27.3539 27.6280 27.6970 28.1914 28.1735 27.3344 27.3083 27.9300 28.2237 28.1689 27.6817 27.3237 27.8811 27.6172 27.9149 12.0000 27.4913 27.3105 27.5932 27.3719 27.5197 28.1301 28.1077 27.6559 27.5538 27.7605 27.9199 27.7242 27.6027 27.5107 28.1679 28.2465 27.6637 27.5819 27.7875 27.6174 27.8221 27.8308 27.9281 28.0770 27.5291 27.6117 27.6542 27.8362 27.3727 27.5614 27.9184 27.9172 27.7716 27.5829 27.3160 28.0168 27.7320 28.0686 27.8733 28.1883 28.0277 28.1768 27.6699 28.2005 27.8324 27.6149 D-Leucic acid 24.5934 23.7733 23.8662 23.6183 23.7377 23.4983 23.5779 23.3175 23.9744 24.5259 23.6385 23.3571 23.8553 23.0479 22.2311 23.8930 23.4640 23.7920 23.4905 23.6274 23.8224 24.4172 23.3173 23.5828 24.2758 24.7405 24.5424 23.8071 23.0268 23.4542 23.0191 24.4485 23.7968 22.5989 22.8604 23.6977 23.5160 24.7503 23.3454 22.0502 23.8529 22.6688 22.7511 12.0000 21.9095 22.7243 23.6264 22.8360 23.2876 24.5953 24.2398 23.4225 23.5862 23.3319 23.9391 23.8328 23.3158 22.7534 24.3604 23.1337 23.3555 24.0558 23.6724 23.3085 24.4604 24.1356 23.8104 24.2147 23.5155 23.1589 23.9817 24.1581 22.9589 23.8988 24.4650 24.4388 24.1762 22.9685 22.8534 24.8136 24.1672 24.1737 24.1421 24.6370 23.9572 25.1314 23.6464 23.8580 24.2670 23.9088 DOCOSAHEXAENOIC ACID 22.1702 22.1382 21.6457 21.7337 22.5179 22.1868 22.0328 22.0433 21.7272 21.7022 21.8411 21.0955 21.8409 22.3648 20.7120 22.1068 21.8932 21.9841 21.5965 21.6288 21.2855 21.5080 22.0306 21.8407 22.1968 22.5916 22.4514 21.3822 22.0251 21.2233 21.3233 22.2285 22.1126 20.6222 21.1122 21.5828 21.2931 21.5339 21.2985 20.5086 21.8874 21.1941 21.0494 12.0000 21.2105 20.7715 21.8620 21.2016 20.8715 21.7435 22.5450 20.8127 21.1654 21.4451 21.9597 21.7449 21.7063 20.7984 22.2263 21.4683 20.9177 21.4259 20.9738 20.5062 22.4130 21.7271 20.6984 21.2425 22.1515 20.7335 21.0337 22.1231 20.3701 20.9114 21.7125 19.9435 20.7836 21.0754 20.0994 21.6478 22.0680 21.0957 21.6612 21.7843 20.5455 21.8370 20.5861 20.4390 20.8542 22.1327 D-Ribose 20.3904 19.6123 20.4370 20.4798 19.7443 19.9119 20.6060 19.7337 20.2091 20.7121 19.6291 20.5112 20.4977 19.2149 20.0250 20.5674 19.8384 19.7622 20.4082 19.7963 20.2861 20.6572 19.5605 19.6902 20.5534 19.9126 20.5693 20.6445 19.5015 20.1068 20.4461 19.1480 20.3659 20.2693 19.7651 19.8494 20.4624 19.4298 20.1304 19.9893 19.4282 19.8338 20.2240 19.2798 20.3309 19.8411 19.4682 19.5636 20.1112 19.8251 20.1837 20.1104 19.6834 19.7098 20.2626 19.4203 19.5869 20.0697 19.5449 19.6462 20.0495 20.3752 20.2664 20.4715 20.0599 20.3726 20.2035 19.8016 20.2663 20.1533 20.2221 20.3889 20.2670 20.0119 20.2676 19.7157 19.7761 20.2504 20.2602 20.1858 20.6603 20.4266 19.8175 20.3140 20.3463 20.2198 20.1984 20.3461 19.8504 20.3872 EPA 20.6387 20.6460 20.2996 20.6490 21.0338 20.6709 20.7041 20.9123 20.2521 20.2287 20.1871 19.5509 20.3707 21.0965 19.4368 20.6817 20.4941 20.5196 19.9952 20.0039 20.1154 20.2342 20.6111 20.3250 20.8403 21.2196 21.1048 20.4005 20.8227 19.9406 20.2809 20.6530 20.8688 18.9999 20.0046 20.5137 19.7392 20.3215 20.0537 18.9415 20.4861 19.9795 19.6916 12.0000 20.0399 19.0304 20.1637 19.6639 18.9047 20.4814 20.9509 19.0387 19.4350 20.1971 20.2422 20.3787 20.3293 19.3008 20.6734 20.4621 12.0000 15.6382 17.3161 14.2549 19.0342 18.3366 17.1317 17.9437 18.5851 12.0000 15.8856 19.1454 12.0000 17.1010 18.3954 17.5416 17.6886 17.6860 15.0898 17.9988 18.7912 18.0449 18.4438 18.3407 16.4348 18.5331 17.7414 17.1888 18.1828 18.6388 Erythrono-1_4-lactone 26.2031 25.3098 26.0806 25.2769 26.0586 25.4500 25.1777 24.9340 25.6500 26.2404 25.2942 24.8452 26.4891 24.6774 24.5170 26.3040 25.2232 24.7241 25.8967 25.2806 25.4348 26.4294 24.7509 25.0100 26.1006 24.1526 25.0643 26.1261 24.5728 25.0391 25.5771 25.3220 24.6766 25.7221 24.2559 24.9807 26.6919 26.3706 25.2717 25.4739 25.3514 25.0669 26.6934 12.0000 24.9966 25.6369 25.2615 25.2336 25.9739 25.7991 25.4065 26.3957 25.7174 25.3079 26.1727 25.4989 25.2608 24.9074 25.6557 26.1486 25.0994 26.0319 24.8845 25.2091 25.4137 25.1394 25.8358 25.3814 25.1219 25.2136 25.2652 24.9138 24.7005 24.5345 24.5179 25.3454 25.3111 24.4243 24.7175 25.0355 24.9559 25.1413 26.9689 24.8517 26.2344 26.2650 24.7326 26.4937 25.9658 24.7869 Fumaric acid 19.9068 20.1728 20.8379 21.0348 21.9720 20.4201 21.0739 20.4599 20.6933 19.6542 21.0577 19.8671 20.1691 20.3865 19.6229 19.9635 20.6369 19.5973 19.1372 20.1727 20.9447 19.6361 19.7960 20.1420 18.9140 20.8506 21.2439 19.6198 20.1957 19.6298 18.8866 21.4050 20.2680 18.6248 19.6025 20.2242 19.8851 21.3677 20.4925 18.5748 20.5014 20.1078 19.5619 12.0000 20.1356 18.4686 20.6035 19.5075 18.7843 20.7915 20.1287 19.0519 21.1805 19.8249 19.1676 20.8895 19.7489 18.7661 21.6438 20.6934 19.0759 20.5202 20.8716 18.9397 20.8656 20.0785 19.4022 20.9016 20.3977 18.9951 20.1626 20.5021 18.6067 19.9486 19.9850 21.1440 19.9661 20.2547 18.5990 20.2590 20.5170 18.9183 19.7452 21.3489 19.4287 20.2688 19.7366 19.9516 20.7282 20.3069 Galactaric acid 19.5306 18.7841 18.5386 18.8617 18.0141 18.5337 18.5711 17.6355 18.6953 19.0077 17.9585 18.1659 18.3976 18.3935 18.1652 19.0980 18.3659 18.6617 19.1465 18.3961 18.4674 19.2121 18.2061 18.5149 19.3029 18.8300 18.6284 19.3044 18.6473 18.5871 18.7215 18.6008 19.0415 18.4364 18.2167 19.3666 18.5277 19.2383 18.6805 18.1475 18.8167 18.4009 18.5180 12.0000 18.1685 17.9821 18.1897 18.4805 18.1101 18.6920 19.0408 18.3446 18.5640 18.5485 18.9554 18.7259 18.4986 18.0758 18.6972 17.8416 18.1403 19.1476 18.4342 18.0715 18.1912 18.4247 18.2603 18.3873 18.4723 18.3132 18.1681 18.3463 17.5568 18.1976 18.1304 17.5244 18.1264 18.2423 18.0138 18.6461 18.2574 17.8111 17.9901 18.4861 18.1588 18.6998 18.3262 18.2178 18.5887 18.2454 Galactitol 17.8761 17.3961 17.7971 17.6416 16.3028 17.9072 17.2189 16.8967 17.8688 17.7638 16.5566 17.5343 17.6185 16.9788 17.4631 18.0935 16.9236 17.5826 17.9975 16.9612 17.6947 18.1036 16.8742 17.4856 18.2194 17.1827 17.6824 17.9333 16.7601 18.0453 16.9993 17.6003 17.9926 18.0091 17.2569 17.7520 17.8714 17.2833 17.5091 17.1835 17.5544 17.1266 18.0828 17.6169 17.8688 17.5537 16.9587 16.7452 17.5362 17.5749 18.0553 17.1583 17.1557 17.3203 17.7404 17.5056 17.0314 17.3079 17.1564 17.7690 17.3417 16.2976 17.9943 18.0896 18.1436 18.2232 17.9454 17.3934 17.8005 18.3866 18.4811 17.8514 17.8151 17.3600 17.6302 18.7584 18.6213 18.1511 17.5569 17.5840 18.1395 18.0523 17.6137 18.6410 18.1777 17.5367 18.1017 17.9723 17.6688 17.8652 Galactonic acid 26.1564 25.1631 24.9280 24.9497 24.1212 25.0583 25.3462 24.1568 25.1701 25.8959 24.8441 24.9441 25.8307 24.7068 24.4910 25.2953 24.3142 25.0645 25.7826 24.9817 25.3168 25.8888 24.2507 24.6537 25.7636 25.7267 25.4259 25.4955 24.3678 24.4145 24.3350 24.9651 25.0778 24.0178 23.7890 24.9633 24.5222 25.4293 24.4612 24.0937 25.2788 24.3820 24.6905 23.9874 24.1347 23.3581 23.9501 24.1494 23.9482 25.1868 25.3407 24.1382 24.3786 24.7075 24.2660 24.5908 24.5563 23.8610 25.0258 24.5047 23.4979 23.9882 23.6390 23.2925 23.6605 23.9329 23.6646 23.2750 23.2694 23.1866 23.4039 23.7593 22.7421 23.3940 23.7244 21.7992 24.6833 23.9499 22.7994 23.8430 23.6717 24.0715 24.1345 24.6036 23.8112 24.5774 23.7293 23.6396 23.9577 23.5793 Galacturonic acid 22.7352 22.3940 22.4520 21.7610 21.9406 22.4387 21.9862 21.0601 22.4844 22.8330 21.8475 21.9712 22.8695 21.2132 21.0962 22.5150 21.3434 22.2504 22.3020 21.7828 22.2741 22.7442 21.1478 21.8079 22.3760 22.7682 22.6242 22.6095 20.8657 21.8244 21.7633 21.9901 22.2659 20.8487 20.9194 22.1782 22.2676 22.5657 21.7409 20.6645 22.1850 21.4097 22.0221 20.0152 20.7878 20.3779 21.3578 21.1408 21.2277 22.1843 22.5310 21.6789 21.5609 22.0230 21.8258 21.7063 21.7516 21.0091 21.7643 21.7393 20.7295 20.8365 21.0822 20.4326 21.2069 21.2116 21.3207 21.2215 21.0290 20.4029 20.6321 21.0172 19.7654 20.6255 21.0686 19.3960 21.1990 20.6459 19.8850 21.1964 21.1675 21.2813 21.0788 21.5845 20.9631 21.3289 20.8591 21.3021 21.2000 20.6918 Geranyl-PP 24.0856 24.7473 24.2197 24.7565 24.1459 24.1726 24.7008 24.4685 24.2350 24.1658 24.7157 24.7286 24.1755 24.5455 24.4718 24.1609 24.7215 24.7299 24.6512 24.6738 24.6734 24.1570 24.5952 24.7076 24.2053 24.4141 24.3694 24.2150 24.5235 24.8055 24.6841 24.4153 24.4589 24.5297 24.6175 24.1886 24.1399 24.0671 24.6754 24.5198 24.2602 24.7208 24.2776 12.0000 24.4814 24.4766 24.8556 24.5590 24.6071 24.3331 24.3816 24.8168 24.7157 24.6127 24.2209 24.6808 24.8215 24.7682 24.2570 24.2631 24.6969 24.5794 24.6022 24.7150 24.1884 24.1977 24.3001 24.2931 24.7166 24.7212 24.7477 24.1372 24.5893 24.8358 24.2215 24.4277 24.2615 24.7611 24.6548 24.2167 24.1875 24.3239 24.1132 24.3523 24.3369 24.2633 24.7861 24.1845 24.4680 24.7574 Gluconolactone 19.0009 17.8903 18.9460 18.8335 17.9366 18.2040 18.9967 18.0326 18.4572 18.7946 17.8583 18.6519 18.7052 17.8194 18.5310 19.1147 18.3407 18.0689 18.5697 18.0269 18.5979 18.7720 17.9862 17.8666 18.8440 18.0777 18.7895 18.7830 17.8728 18.2796 19.1348 17.3755 18.5490 18.4432 18.0465 18.0929 18.3399 17.6916 18.3620 18.1138 17.7351 18.0628 18.8649 17.6699 18.3067 18.2198 18.0021 17.9554 18.6539 18.1732 18.3888 18.2703 17.9716 17.6450 18.2803 18.0039 17.8923 18.2743 17.9295 17.8975 18.7170 18.9728 18.7223 18.7886 18.0807 18.4295 18.3406 18.4454 18.6469 18.4103 18.2284 18.4804 18.2700 18.2813 18.6028 18.7260 18.0573 18.6023 18.6122 18.6708 18.8668 18.6440 17.6646 18.7290 18.8400 18.4677 18.4116 18.7366 18.3939 18.6586 Glucose-6-phosphate 16.5048 14.7539 16.8375 15.1166 15.9949 16.5156 14.7341 15.8009 16.6295 17.0016 14.8712 16.9343 17.2056 15.2203 15.9535 17.3068 15.7620 16.1310 16.5718 14.3668 16.5101 16.6375 15.5103 15.7600 16.9094 15.9935 16.6337 16.8944 14.5895 15.8878 16.1370 15.5028 15.5648 16.2837 15.0296 14.7559 17.3529 15.1191 16.2950 14.8430 16.0972 15.7456 16.6154 15.1732 15.7494 14.6276 15.4198 15.1058 15.8351 16.1070 14.6108 14.7657 15.3305 16.2987 15.1094 15.6865 14.6217 15.6452 16.3682 16.0557 16.4301 16.1343 15.1346 16.2170 16.4527 15.5809 17.3585 16.4124 16.2831 16.5003 16.2449 15.4749 15.9540 16.0748 15.4194 16.7737 15.6081 15.9539 16.1979 15.9016 16.4389 17.2078 15.6319 15.5334 16.7033 15.2296 15.8027 17.1141 15.8344 16.0076 Glyceraldehyde 29.4017 28.5026 29.6802 28.9234 28.9147 28.4623 29.0838 27.5067 29.0986 29.2492 28.0322 28.7814 29.8712 27.5046 28.1955 29.6544 27.8446 28.2165 28.8851 28.0165 28.9246 29.3361 27.7907 28.2217 29.0956 28.7494 29.5409 29.6641 27.8306 28.8088 28.8797 28.9495 29.0704 28.3228 27.4634 28.3386 29.8679 28.9175 28.7543 28.4060 28.4538 28.0932 29.5444 28.1106 28.4121 28.7480 28.5447 27.6852 29.0279 28.9364 28.8623 29.0619 28.4358 28.3918 29.6032 28.7156 28.4370 27.8446 28.9801 29.2613 27.6144 28.0681 28.6497 27.8705 27.6451 27.8044 28.9485 28.0628 27.1463 27.9378 27.8971 28.0774 27.8828 27.5928 27.8608 29.3528 28.5185 27.8367 27.1884 28.4982 28.1898 29.2126 29.1541 28.4647 29.1327 28.9103 27.6123 29.3215 28.6459 27.3736 GLYCERATE 23.3945 22.8086 22.5346 22.7294 21.8262 22.4272 22.7653 21.6885 22.9276 23.5514 22.2626 22.5300 23.1487 22.0178 22.2468 22.8046 22.0516 22.7460 22.9506 22.4546 22.9686 23.2842 22.4424 22.4813 23.2939 23.1189 23.3671 23.0994 22.3727 22.5771 22.4907 22.8943 23.2510 22.1394 21.2940 22.7929 22.4786 22.8392 22.6134 22.0568 22.4903 22.4671 22.6480 21.9155 21.9690 22.0741 22.5405 22.3990 22.1869 23.0848 23.2665 22.6393 22.4320 22.5552 22.9067 22.7903 22.7712 21.9914 23.0854 22.3380 22.3128 22.7533 22.6098 22.4982 21.9479 22.7324 22.5037 21.8722 22.2174 22.4662 22.1752 22.6400 22.1881 22.0857 22.6778 20.2994 22.4357 22.4642 22.0370 22.6977 22.8766 23.2388 22.9237 23.0730 23.0803 23.4099 22.3422 22.9643 22.6444 22.5007 Glycerol 3-phosphate 21.4315 20.3834 21.0754 20.2784 21.3080 20.6632 20.3660 20.7114 20.9035 21.4330 20.2619 20.7439 20.9946 20.2494 19.4440 21.1577 20.0803 20.2625 20.8270 20.4521 20.8346 21.3280 19.8247 19.9479 21.1450 20.3626 20.7287 21.5718 20.2559 19.7411 20.3406 20.5625 21.1418 20.2340 19.8236 20.4622 21.1047 20.8880 20.2462 20.4789 20.5293 19.8727 21.2386 20.0794 20.2594 19.9521 19.6959 19.8729 19.8883 20.7594 20.5291 20.1890 19.7068 20.4007 20.8194 20.0915 19.7791 20.5773 20.9558 21.0989 20.7084 20.2167 20.4562 20.8767 21.2213 20.9804 21.9522 21.1738 20.0850 20.5617 20.8641 20.6249 20.2514 20.2220 20.3715 21.4219 21.2931 20.7291 20.3555 20.3385 20.8953 21.9733 20.3498 21.1418 21.3801 20.4712 20.5934 21.5049 20.9633 20.5020 Glycine 19.8909 19.9070 19.2542 19.6131 19.3914 19.4922 19.3762 19.3653 19.7342 19.6920 19.1609 19.5617 19.5223 19.0008 19.2599 19.4949 19.0726 19.1718 19.5946 19.8449 19.9908 19.7182 19.3502 19.6360 19.4943 19.5926 19.9940 19.8662 19.2415 19.7171 19.0911 19.4680 19.5179 19.2880 19.3374 19.4593 19.4559 19.6611 19.5829 19.1698 19.6653 19.3294 19.5924 19.6949 19.4185 19.2305 19.5207 19.1130 19.6109 19.7129 19.8543 19.3800 19.4904 19.7066 19.6425 19.5539 19.2984 19.6053 19.4400 19.4721 19.3560 19.0445 19.2173 19.4664 19.2623 19.4911 19.0666 18.9445 18.7513 19.3446 19.3083 19.1993 19.3841 19.2555 19.3251 19.1969 19.2162 19.2882 19.3507 19.2389 19.5883 19.6882 19.5060 19.8678 19.5990 19.6863 19.2136 19.3198 19.3234 19.2626 Glycolic acid 24.6952 24.3241 24.6579 24.0233 24.3199 24.7371 24.1180 23.7658 24.8766 24.6043 24.2430 24.2248 24.3828 24.1202 23.9825 24.4362 24.0497 24.4973 24.3748 24.1635 25.1002 24.5322 23.8068 24.4465 24.4770 24.7496 24.8514 24.7066 24.1343 24.4631 24.6971 24.7311 24.9475 23.9544 23.8626 24.6853 24.5544 24.9373 24.6161 23.8627 24.7179 24.2499 24.1963 24.1217 23.9921 23.9973 24.1146 24.1278 24.3086 24.8186 25.0414 24.3160 24.1619 24.6914 24.5762 24.4357 24.4510 23.9730 24.7646 24.7418 24.3784 24.1437 24.6034 24.5788 24.2292 24.9478 24.7584 24.4062 24.4982 24.6018 24.4152 24.9230 24.2169 24.1798 24.8384 22.3152 24.5295 24.8487 24.1639 24.4209 24.8227 25.1662 24.4771 25.6788 24.3814 24.4810 24.6420 24.2554 23.8547 24.5028 Glyoxylic acid 19.2068 18.9896 19.0897 19.3532 19.1722 18.9427 19.4369 18.5646 19.5110 19.0566 18.7402 19.0229 18.9776 18.6959 19.0308 19.1324 19.3686 18.8936 19.1492 18.9055 19.4435 19.0528 18.7226 19.3767 19.2461 19.4589 19.1229 19.1171 19.3390 19.3564 19.2259 19.1667 18.9829 18.5806 19.0692 19.0718 19.1476 19.5436 19.5939 19.0457 19.4850 19.3657 19.4419 18.7935 18.9644 18.5254 19.3930 18.4862 19.2099 19.8309 19.1514 18.8251 18.7521 19.6951 18.9801 19.5971 18.7369 19.1552 19.6717 18.7703 19.1916 18.9921 19.0668 19.2920 18.7264 19.0841 19.1492 19.2778 18.9191 18.9959 18.7698 19.3007 18.5141 19.4555 19.3505 18.7003 19.0369 18.7397 19.1684 19.4256 19.0019 19.2886 19.0999 19.7479 19.4095 18.9009 19.4325 19.3839 19.1287 18.8709 Guanidinosuccinic acid 16.5266 15.0648 16.6997 13.4867 16.4303 13.8304 16.0907 16.9360 12.4851 14.7681 14.5375 16.2161 16.0132 12.8828 14.8093 17.0580 13.5288 14.1340 16.9812 16.6648 13.4448 15.7370 16.3504 12.0000 14.9115 14.9626 13.4740 16.0889 17.5123 16.7476 14.8865 14.4278 15.4221 16.1450 12.1018 14.5136 15.2192 13.9192 14.9646 16.0274 16.4059 16.6412 15.5156 15.9822 16.6442 13.5295 14.4284 14.4580 12.7796 12.0000 16.4911 16.5208 17.2206 16.3057 16.6536 17.2984 16.9502 16.6772 16.3083 16.0128 15.8046 16.9063 15.1621 16.1069 17.2107 12.0000 13.6254 15.1621 16.8850 17.0211 15.4188 16.5994 15.7481 15.8113 16.3981 16.4356 15.9865 15.8826 Guanine 17.6148 16.9659 17.5995 17.7041 16.9431 16.9277 17.4833 15.8267 17.5801 17.6164 16.9138 16.9910 18.1089 16.3642 16.8376 17.7699 16.4400 17.3098 17.6480 16.9103 17.4405 17.5029 16.1293 16.9136 17.6318 17.1511 17.5580 17.8843 16.6792 16.8593 17.2370 16.7991 17.4902 16.6427 16.7156 17.1823 18.0202 16.9193 16.4400 16.3622 16.9772 16.8031 17.7009 16.9040 16.6535 16.5736 17.2920 16.8310 17.1801 17.0416 17.3418 17.3655 17.0553 17.3167 17.1476 17.4322 17.1512 16.5232 17.0622 17.5639 17.1861 17.0624 16.6521 16.9120 17.4212 17.0375 17.4496 17.3105 16.6594 17.3279 17.3589 16.4385 16.7606 17.3107 16.9272 17.1690 17.6142 16.6915 16.8870 17.1623 17.5070 17.7073 17.4233 17.3301 17.4393 17.6783 16.6038 17.6769 17.9997 17.0504 Hydroxyphenyllactic acid 20.6362 18.8376 19.4994 19.6741 19.1173 18.3966 19.4004 18.4374 19.2850 20.5124 18.8804 19.0564 20.2358 18.5737 18.8855 19.6936 18.6019 18.4299 19.6184 18.8263 19.5826 20.3271 18.4527 18.7604 20.6760 20.1057 20.4421 20.0246 18.6651 18.6491 18.5190 19.9659 20.0677 18.6773 18.3184 19.1064 19.7306 19.9180 18.7475 18.8579 19.8910 18.6943 19.2725 12.0000 18.4555 18.9749 18.8576 18.7263 18.7407 20.0725 19.9210 19.2948 18.6455 18.7966 19.5410 18.7911 18.7851 18.3203 19.8305 19.1739 18.6847 19.5287 18.5765 18.2827 19.9322 19.7901 19.7227 19.3880 18.9814 18.5664 18.7696 19.5245 18.4300 18.9185 19.3496 19.8068 19.8133 18.5538 18.5018 19.6670 19.6962 20.6379 20.8065 21.0233 18.7364 20.5384 18.5885 19.1422 19.5387 19.0896 Hydroxypyruvic acid 22.2598 22.3188 22.4486 20.3008 23.2365 22.7042 20.5638 20.8051 22.0661 21.6839 21.2813 20.1716 22.3715 21.2621 19.4371 22.1954 21.6984 21.7537 21.3032 21.1488 22.0207 21.7521 20.7737 21.6313 20.7695 21.2883 20.2632 21.9218 21.4149 20.3671 21.0782 22.3480 20.1417 20.5498 20.7738 21.4013 22.1898 23.7612 21.1311 20.0830 22.1190 20.7645 22.0619 12.0000 19.5317 19.8566 20.6688 20.5917 20.1688 22.2816 22.1222 21.2698 21.5631 22.0116 21.1181 22.2936 21.9205 19.7045 22.7521 22.6303 19.8048 21.2638 20.7943 19.8439 21.4015 20.8228 21.0261 22.4049 20.3388 20.5973 21.8483 20.0303 19.8600 22.1054 20.7842 22.3916 21.5216 20.6293 19.4715 21.6201 20.2112 20.0252 21.0477 20.4884 21.7398 22.3471 21.4279 22.1000 22.2432 21.4115 Indoxyl sulfate 23.7894 21.9888 23.6831 22.2663 22.8661 23.0410 22.4481 22.3869 24.1739 23.4526 21.3756 23.9409 23.6269 21.2060 23.4702 23.5070 20.9978 23.2751 23.3565 21.9717 24.1593 23.0740 21.1712 22.6825 23.3516 21.4578 22.6022 23.4133 21.2794 22.2022 23.6453 21.8669 23.4902 22.9009 21.8802 23.0558 23.8431 23.6336 24.6535 23.0231 22.4576 22.1328 23.4086 12.0000 21.6264 23.0668 22.7685 23.0460 22.8215 23.5303 23.7534 23.0132 23.1777 23.0118 23.2173 21.9728 22.4435 22.3168 22.9201 22.7160 22.6211 23.2301 22.6162 22.4185 23.2032 22.8974 23.4043 23.9093 22.9022 22.8422 23.1160 22.7253 21.5271 22.4542 21.8604 20.2725 21.2132 21.2291 21.7884 22.6647 22.8650 22.8441 22.7758 23.5114 22.5725 22.6075 22.0200 22.3875 22.3800 22.4440 Lactate 29.4017 28.5026 29.6802 28.9234 28.9147 28.4623 29.0838 27.5067 29.0986 29.2492 28.0322 28.7814 29.8712 27.5046 28.1955 29.6544 27.8446 28.2165 28.8851 28.0165 28.9246 29.3361 27.7907 28.2217 29.0956 28.7494 29.5409 29.6641 27.8306 28.8088 28.8797 28.9495 29.0704 28.3228 27.4634 28.3386 29.8679 28.9175 28.7543 28.4060 28.4538 28.0932 29.5444 28.1106 28.4121 28.7480 28.5447 27.6852 29.0279 28.9364 28.8623 29.0619 28.4358 28.3918 29.6032 28.7156 28.4370 27.8446 28.9801 29.2613 27.6144 28.0681 28.6497 27.8705 27.6451 27.8044 28.9485 28.0628 27.1463 27.9378 27.8971 28.0774 27.8828 27.5928 27.8608 29.3528 28.5185 27.8367 27.1884 28.4982 28.1898 29.2126 29.1541 28.4647 29.1327 28.9103 27.6123 29.3215 28.6459 27.3736 L-Alanine 22.4549 21.7579 22.1062 22.2848 20.7589 20.9086 21.8445 20.6503 21.7783 22.0690 20.8908 22.0891 22.3409 20.4860 21.5228 22.1790 20.9265 21.0764 22.3144 21.3789 22.0854 22.3017 21.3015 21.3915 22.3379 21.5104 22.2031 22.5603 21.1153 21.8812 21.7833 21.3428 21.7023 22.0895 21.3519 21.2637 22.3849 21.5839 21.8402 21.6486 21.6415 21.5427 22.3301 21.8427 21.6944 22.0153 21.5539 21.2063 22.2786 21.8999 21.6652 22.3424 21.7466 21.4985 22.1551 21.7104 21.5463 21.6513 21.5174 21.6649 21.9635 21.8574 21.5382 21.9123 21.1804 21.4717 22.1239 21.0696 20.7742 22.0504 21.5940 21.4801 21.8622 21.3054 20.7882 21.9585 21.4332 21.1781 21.5938 21.5773 22.1769 22.1682 22.2789 21.6182 22.4155 22.0440 20.9473 22.2833 22.0827 21.1393 L-Alpha-aminobutyric acid 16.3876 17.7847 16.8925 16.4401 16.9121 16.7547 16.4422 16.7628 17.1644 17.0114 17.3794 16.8355 16.6571 16.8724 15.8000 16.8636 17.0546 16.5107 16.8308 17.3038 17.3820 16.6166 16.7127 16.9470 16.7549 17.5055 16.7334 16.5860 16.3849 16.4889 15.8731 17.2349 16.0743 16.7057 17.4218 16.4537 16.4179 17.4953 16.3170 16.4013 17.6438 16.2619 16.2326 17.6309 16.3244 15.2490 17.0348 16.6360 16.7211 17.2138 16.9018 16.8225 16.2003 16.8142 16.2319 17.2343 17.2674 16.8913 17.4460 17.2594 17.0283 17.6050 16.3645 17.3350 17.3059 16.8447 17.2382 17.4120 16.8997 17.2586 16.8643 16.9131 17.1308 16.7377 16.6534 17.6202 16.9915 16.0878 17.5863 17.0271 17.2795 16.9272 17.6254 17.3448 17.6965 17.6870 16.3326 17.7512 17.0847 16.1330 L-Arginine 20.0099 18.6103 18.5384 19.0436 17.8125 18.5302 18.9697 19.1040 18.3577 19.3915 17.8469 18.9684 18.8587 19.3091 19.1958 18.8813 18.8383 19.3049 19.3614 18.7403 18.7857 19.4120 19.5467 18.9668 19.4111 19.3751 20.1838 18.6899 19.1484 18.5810 18.1254 18.8854 19.9180 18.6378 18.9390 19.8463 18.7741 19.4328 18.6789 18.9379 19.7515 18.9579 18.3698 19.4821 18.8117 19.5329 19.0298 19.1165 18.9619 19.7620 20.2467 19.4522 19.3627 18.1699 19.6347 18.6155 19.3618 18.8708 18.9298 18.8288 19.2186 19.5762 18.4869 19.1315 19.7366 19.5240 18.4903 18.4991 18.9712 18.8987 19.1804 19.2765 18.9103 18.5924 19.6904 18.6544 19.8566 19.1444 19.3819 19.8013 20.4999 19.2300 19.4843 19.4330 18.3371 19.7849 18.7858 17.4232 18.5850 19.0252 L-Cystine 17.0277 17.9923 18.4794 17.8729 18.6795 15.7697 17.5315 17.7660 18.7036 18.2414 16.6761 18.6630 17.2602 17.1551 18.3997 16.8666 18.4843 17.3992 18.1190 17.0500 18.7547 17.6125 17.3333 18.8190 18.6308 18.8483 18.2820 17.0058 18.4074 18.6212 18.4186 18.4638 16.8052 17.4328 18.7136 17.6134 15.8288 18.1025 18.3233 18.0698 18.3508 18.5662 18.8073 17.7563 18.4399 16.0209 18.2298 14.5963 18.1442 18.7648 16.7999 16.6181 16.3519 18.1840 16.6748 18.4482 15.7798 18.7060 18.3307 17.9768 17.4897 15.0785 16.3266 18.4079 15.1891 15.4928 17.8871 17.9445 14.6558 15.3425 15.4507 17.2484 14.9452 18.0218 17.4748 17.6255 17.2627 14.3604 17.9286 17.5161 15.5680 14.3233 14.9895 16.6900 18.3273 15.4588 16.8310 18.5820 15.7593 14.6176 Leucyl-Alanine 15.9127 15.5151 14.8768 14.0332 14.8094 15.2064 14.7511 15.1654 14.6900 14.9676 15.0668 14.8518 15.1170 14.6740 14.8952 15.0310 13.3454 15.1112 15.1886 15.5438 14.8670 15.0867 15.3234 14.2022 14.5385 15.1410 15.7670 14.8533 14.4327 14.0038 14.4874 15.1177 15.7052 14.6219 13.5908 16.0194 15.4717 15.1033 14.4569 13.8875 14.8063 14.3625 14.2733 15.4602 14.2566 15.2020 14.3024 15.0743 14.8230 15.5369 16.1801 15.1732 15.2692 14.1102 15.8601 14.6313 15.6678 14.2270 15.0603 14.0040 14.4846 15.4748 14.4037 14.8702 16.5236 15.8331 15.0599 14.8342 15.1184 15.2381 15.8569 15.0536 15.0744 14.4811 15.2586 13.9443 16.3707 15.2099 14.6560 15.7496 16.5850 16.9031 17.4083 16.5317 14.9990 15.9177 14.5547 14.8721 15.2866 14.8033 L-Glutamic acid 20.5937 21.3918 21.5435 19.2599 L-Glutamine 23.5696 22.9702 23.4032 23.1932 23.4700 23.5153 23.1784 23.2043 23.1744 23.3139 23.0620 23.4826 23.1242 22.6559 22.6653 23.3438 23.0539 22.9010 23.1632 23.1950 23.3055 23.4579 22.8256 22.9300 23.4641 23.1986 23.6469 23.3868 22.5513 23.2584 23.4392 23.2785 23.4926 23.4029 23.5050 23.4686 23.6877 23.1758 23.5409 23.0195 23.5541 23.1832 23.4177 23.3532 23.3390 23.0051 23.0331 22.9323 23.7146 23.4162 23.5059 23.4304 23.0710 23.1006 23.4618 23.0223 23.0062 23.5468 23.1907 23.1811 23.7105 23.6576 23.4721 23.7949 23.9641 23.8859 23.7449 23.7039 23.8000 23.7216 23.6901 23.8836 23.3213 23.7607 23.7665 23.7888 23.2663 23.2383 23.4569 23.7981 23.9715 23.5219 23.5361 23.8488 23.6874 23.7067 23.5896 23.7405 23.5330 23.7043 L-Histidine 19.1724 18.9809 19.1925 18.6124 18.9626 18.8271 18.8554 18.5227 18.9455 18.9604 18.5778 18.8949 18.9450 18.4984 18.7972 19.0537 18.4988 18.9255 18.7553 18.6149 18.7942 19.0749 18.7255 18.7600 19.0738 18.9035 19.1355 18.9994 18.8800 18.8155 18.9556 18.6363 19.2159 19.0930 18.7053 18.9685 18.9104 19.0452 18.7533 18.5054 19.2976 18.7899 18.8460 19.1672 18.9918 18.8883 19.2393 18.6585 18.6657 19.1853 19.4079 18.7492 19.2874 19.0153 18.9257 19.1236 18.9874 19.0730 18.9722 18.8829 18.8536 19.7435 18.9319 18.7294 19.2070 18.7477 19.0594 18.8404 18.9342 19.1835 19.1389 18.9670 18.9916 19.1372 19.0543 18.8374 19.2394 18.5815 18.8290 19.4617 19.2681 19.4611 19.8840 19.2425 19.0874 19.4853 19.0636 18.5798 19.5462 19.3191 L-Leucine 25.2772 26.1546 25.6498 25.1272 26.0824 25.4810 24.9224 25.6346 25.7930 25.0783 25.9566 24.8851 25.4777 25.5227 24.7660 25.3811 25.5127 25.6994 25.0504 25.7172 25.5438 25.0646 25.7518 25.8774 25.0725 25.9683 25.2542 25.4291 25.6609 25.3836 25.4480 25.8864 25.5362 24.8960 25.4426 25.4099 25.4969 26.0838 25.4365 24.9846 26.0855 25.0813 25.6814 25.7144 24.8987 24.8556 26.1367 25.2251 25.0728 26.1189 25.5984 25.3058 25.7825 25.7387 25.0447 26.1716 25.9001 25.3802 26.0233 25.9535 24.9765 25.8033 25.0476 24.6518 25.5248 25.1099 25.3088 25.8650 25.0020 25.2363 25.6422 25.1275 24.7693 25.5868 25.1904 24.9317 25.6920 24.8274 24.5898 25.8785 25.2540 25.3361 25.9048 25.0780 25.3074 25.9301 25.1063 25.3783 26.1074 25.2169 L-Lysine 20.3981 20.2487 19.5549 19.7246 19.4435 19.5145 19.9132 20.0639 19.6147 20.0131 20.0829 19.8325 19.7561 19.9920 19.7159 20.0626 19.9025 20.0056 20.2159 20.0829 19.9763 20.0507 20.4330 19.6488 19.9652 20.2991 20.4108 19.7829 20.0918 19.3946 19.4540 19.5723 20.5184 19.6791 19.6319 20.3691 19.8681 19.9685 19.2913 19.4742 20.1447 19.6103 19.5959 20.4890 19.3613 19.9790 19.9414 19.8033 19.6706 20.4462 20.6454 19.8810 20.1336 19.1953 20.0486 19.8863 20.3459 19.5441 19.7603 19.7064 19.8943 20.3519 18.7136 20.0295 20.4356 20.1763 19.7194 19.4816 19.8677 20.1117 20.1756 19.7848 20.1858 19.4951 19.9635 19.8049 20.5120 19.8001 20.1765 20.3032 21.0419 20.1460 20.2998 20.2086 20.0576 20.5465 19.5440 19.7332 20.0557 19.8346 L-Malic acid 28.0481 25.9783 27.0677 26.8092 25.1318 25.4313 26.7330 24.9740 27.1184 28.0683 25.4916 26.8423 27.0959 25.3696 26.3372 26.8618 25.8523 25.9463 27.1152 25.7700 27.0880 27.9814 25.3694 26.1656 28.1294 27.1022 28.2522 27.5034 25.5882 26.5407 25.5529 27.0055 26.8049 25.9476 25.3194 26.5423 27.0213 27.5451 26.8097 26.1161 27.1400 25.9364 26.9907 12.0000 25.8479 26.5645 25.7335 25.9882 26.8254 27.3055 27.1711 26.7931 26.3046 26.2316 27.8530 26.3769 25.9486 23.9687 26.8828 25.0949 24.7471 25.7377 25.3764 25.3685 25.9835 25.9974 25.9253 24.5632 24.3328 24.6436 24.4844 26.1863 24.4773 24.1728 25.5294 25.2945 25.4255 24.2355 24.6996 25.8981 26.0219 27.3792 27.8808 27.3326 26.5690 27.0523 24.7686 26.3381 25.7281 24.4331 L-Methionine 22.0328 21.6795 21.9856 22.0678 21.5545 21.5060 21.8638 20.8399 21.9857 22.1283 21.3748 21.4378 22.4701 20.6765 21.2567 22.3085 20.9068 21.6098 21.8917 21.3668 21.9481 22.0708 21.0904 21.3612 22.1036 21.6660 21.9396 22.4402 21.0942 21.4358 21.7254 21.1695 21.7786 21.2547 21.0689 21.6713 22.4359 21.4288 21.6243 21.1961 21.6495 21.2762 22.0840 21.3191 21.1325 21.5387 21.6242 21.1830 21.7279 21.7119 21.7695 21.9065 21.5639 21.6975 21.8386 22.0132 21.5550 21.1461 21.4264 21.8096 21.7146 21.7229 21.3088 21.3243 21.8301 21.5568 22.0299 21.9576 21.0676 21.8963 21.7092 21.3717 21.2589 21.6125 21.3284 21.7428 21.7350 21.2715 21.3109 21.7294 22.0106 22.1431 21.9033 21.5409 22.0057 22.2365 21.2492 22.0716 22.5361 21.4151 L-Phenylalanine 23.0158 23.4372 23.0686 22.8268 23.2885 23.2720 22.7314 23.0572 23.2308 22.7961 23.0877 22.7277 22.8183 22.8968 22.6370 22.9485 22.9254 22.9228 22.7531 23.0362 23.0334 22.8892 22.9145 23.0523 22.9088 23.9711 23.8069 22.9788 22.9838 23.1457 22.6527 22.9588 23.8775 22.4416 22.4995 23.3425 22.9952 23.0607 22.9148 22.5906 23.7564 22.7878 22.9829 23.0581 22.5573 22.6164 23.1663 22.7057 22.6380 23.4115 23.2285 22.8426 23.0147 22.9384 23.1838 23.2266 23.0637 22.7529 23.2111 22.8942 22.5322 23.4725 22.7005 22.3527 23.3855 23.1291 22.8906 23.2124 22.9331 22.7425 23.0138 23.3319 22.3891 22.8189 23.1743 24.2335 23.2502 22.5235 22.4171 23.3367 23.1572 23.8846 23.6284 23.7467 22.6289 23.3911 22.5532 22.8086 23.4182 22.7555 L-Proline 20.9901 20.5486 20.6379 20.7771 19.8107 20.1385 20.5081 19.9314 20.7800 20.9079 19.9752 20.8624 20.8835 19.8935 20.4734 20.6311 19.9365 20.3434 20.8410 20.4384 20.7010 20.8884 20.1644 20.4630 20.9635 20.5557 20.8825 20.8178 20.0855 20.4106 20.4472 20.2903 20.4624 20.5958 20.3304 20.5877 20.8679 20.5409 20.5369 20.3361 20.6801 20.3436 20.6941 20.6643 20.3311 20.5406 20.4702 20.2670 20.8159 20.7395 20.6622 20.6830 20.5297 20.3134 20.6801 20.3870 20.4778 20.6324 20.3870 20.4986 20.5471 20.5741 20.2368 20.5567 20.3153 20.4582 21.0371 20.4704 20.0714 20.7524 20.3665 20.4673 20.5142 20.4015 20.1971 21.0671 20.6652 19.8725 20.4417 20.3992 20.7827 21.1653 21.1543 21.0201 20.7635 20.9666 20.1402 20.7500 20.9179 20.2846 L-Serine 20.6961 20.4717 20.3219 20.5646 19.5545 19.9768 20.3216 19.8069 20.5193 20.7197 19.9524 20.6470 20.3745 19.3891 20.0527 20.4348 19.8930 19.9277 20.4845 20.1934 20.5562 20.7016 19.9920 20.1581 20.6333 20.2712 20.8437 20.6914 19.6739 20.2659 20.1425 19.9506 20.3244 20.1661 19.9493 19.9945 20.4789 19.8306 20.3118 20.1019 20.1583 19.9925 20.3454 20.4011 20.1664 20.1089 20.1510 20.0072 20.5338 20.5222 20.6070 20.5643 20.2381 20.0164 20.5709 20.0993 20.1652 20.0630 19.9857 20.1099 20.8552 20.6359 20.2083 20.9272 20.7008 20.9820 20.7175 20.5000 20.3856 21.2073 20.7343 20.8397 20.7248 20.4869 20.3069 20.2965 20.2373 20.2425 20.7449 20.5512 21.4449 21.2336 20.8964 20.9979 21.3003 20.9486 20.0589 20.8803 20.8867 20.5249 L-Threonine 21.1638 21.1486 20.8592 21.1278 20.5010 20.5329 20.9610 20.5844 21.1966 21.4286 20.7462 21.0529 21.2500 20.3033 20.4929 21.0453 20.6053 20.6882 21.0855 20.9538 21.1764 21.2121 20.5409 20.6447 21.1999 20.8788 21.2487 21.2145 20.3982 20.7250 20.6044 20.7135 20.8907 20.7424 20.5897 20.6921 21.1476 20.4895 20.8220 20.5412 20.9197 20.3421 20.9568 20.8696 20.5155 20.7201 20.7875 20.3853 20.9959 21.1179 21.0831 20.8622 20.5494 20.5874 20.9075 20.6773 20.7640 21.0209 20.7050 20.8249 21.4025 21.0837 20.1189 21.7380 21.1773 21.2439 21.3000 20.9383 20.6179 21.5616 20.8951 21.1670 21.3130 20.8733 20.6229 20.5570 20.7123 20.2548 21.0610 20.8955 21.9597 21.3994 21.0726 21.0437 21.4358 21.5348 20.4459 21.3202 21.3347 20.9438 L-Tryptophan 23.8290 22.4735 23.5959 22.2428 23.5046 23.4276 22.1604 21.1535 23.7228 23.7985 22.1236 22.0394 23.4783 20.8222 20.9199 23.4819 21.9376 23.0059 21.5779 21.7201 22.4654 23.5974 21.4316 22.1109 23.0799 23.2821 23.7798 23.4025 21.5218 21.9691 22.4772 22.3932 23.5582 20.9491 21.1289 23.3449 23.4541 23.6089 22.2577 21.0434 23.0808 21.5058 22.8414 20.8620 20.9858 21.2389 22.0302 21.4685 21.7566 23.4302 23.5622 22.0941 21.9485 22.7270 23.7054 22.2704 22.0541 21.5359 23.0915 22.8328 22.2650 21.9388 22.8819 21.9880 23.3464 23.7636 23.4305 23.6057 22.0772 22.1822 22.3527 23.7522 21.7823 22.3843 23.8565 23.5373 23.1142 21.7688 21.6077 23.6835 23.9588 23.7153 23.1194 23.3301 23.3836 23.1943 22.1999 23.3556 23.4537 22.4938 L-Tyrosine 23.3725 23.3304 23.2476 23.2532 23.1470 22.8092 23.0398 22.4503 23.6589 23.4204 22.9222 22.9580 23.7584 22.3549 22.3829 23.4213 22.3319 22.9171 22.9751 22.6343 23.7159 23.1707 22.4674 22.9027 23.3782 23.1911 23.4745 23.5261 22.6919 22.9107 23.3348 23.0185 23.4055 22.4559 22.2280 22.9936 23.7483 23.0824 23.3367 22.5727 23.0299 22.6506 23.5019 22.7104 22.4945 22.7489 23.2149 22.6532 22.8957 23.4542 23.3574 23.3053 22.9772 23.5137 23.2572 23.3206 23.0352 22.4620 23.0973 23.4930 23.2141 23.1995 23.0342 22.3733 23.3947 23.3762 23.4045 23.6820 22.9937 22.9956 23.2419 23.2785 22.6021 23.3530 23.4049 22.8816 23.3585 22.9046 22.6658 23.2828 23.5117 24.1628 23.9316 24.1025 23.3875 23.7980 22.9894 23.4702 24.1602 23.1715 L-Valine 23.2651 24.1402 23.5711 23.0188 24.1083 23.4059 23.0086 23.7047 23.8889 23.3491 23.9733 23.0306 23.6257 23.5146 22.7654 23.4265 23.7678 23.7269 23.1252 23.8251 23.4639 23.2234 23.7186 23.8159 23.1664 24.0971 23.2964 23.5154 23.5657 23.2848 23.3092 24.1625 23.4841 22.9480 23.5712 23.3351 23.5778 23.9794 23.4434 22.8883 24.0176 23.2145 23.6235 23.5021 22.7297 22.7202 24.0328 22.9371 23.0762 24.0354 23.4835 23.0233 23.6039 23.6126 22.9015 24.0496 23.7264 23.7036 24.1304 23.8541 22.9378 23.4381 22.7144 22.9077 23.3038 23.1107 23.3782 23.7148 22.9091 23.1151 23.4038 23.3922 22.5885 23.3952 23.1135 23.2136 23.6955 22.5710 22.4351 23.5196 23.2421 23.2790 23.6005 22.9930 23.3402 23.8220 22.9197 23.3497 23.9090 23.0824 Malonic acid 17.4791 22.3724 15.4577 20.9734 14.5235 20.4434 20.8142 22.1933 21.2267 18.5840 21.8011 21.1483 14.5344 22.1382 20.5637 15.7850 22.5428 21.8337 21.8340 22.3890 21.3902 19.7812 21.9206 22.2358 21.6683 23.2724 22.2710 19.9737 22.2638 21.1177 20.6549 22.6492 22.0673 21.4351 22.0408 21.8993 14.4501 17.8215 20.7205 20.9665 22.8518 21.8492 21.1127 12.0000 21.2459 20.8406 21.6344 21.4689 21.3201 21.2082 22.5536 21.7982 22.4332 21.6517 21.1312 22.2092 21.9858 20.9960 16.0222 19.2220 20.5918 22.3385 20.8414 21.2068 22.0745 21.3473 19.7831 20.7675 21.6466 21.0808 21.9137 21.0336 20.6233 21.9485 21.2426 22.3256 22.1487 21.0013 20.3324 21.6646 20.8790 21.9294 21.6730 22.7450 19.6708 22.7435 21.5311 15.7343 22.2147 21.9415 Mandelic acid 18.3023 15.9545 17.0587 17.2161 17.0835 16.9647 17.1333 16.1265 16.7846 17.9667 16.5488 16.2787 17.2092 15.9664 16.3382 17.3187 16.2734 15.2005 16.2962 16.7814 16.7660 17.9912 16.4123 17.3205 17.6658 17.2931 18.1566 17.1204 15.8105 16.6533 17.4229 17.0414 17.6213 16.6848 16.4128 17.7858 17.0438 17.9249 17.3918 16.6387 17.5657 16.8298 16.9621 12.0000 16.1934 16.5755 16.1675 16.6633 16.8692 18.5295 17.3844 16.5169 16.6958 16.9797 17.5034 17.1876 17.0137 16.3316 17.4997 16.7581 17.6914 17.8443 17.3975 16.8142 18.1534 18.1771 17.9993 18.4486 17.8987 17.6174 17.8099 18.1753 16.8000 17.5802 18.1941 18.0248 17.3540 16.9037 17.1516 18.4630 18.3939 17.8434 17.5706 17.7567 17.2397 18.2308 17.7957 17.5116 17.8397 17.5132 Mesoxalic acid 20.9822 20.3364 21.3474 20.2380 21.2648 21.1076 20.2842 19.8780 20.7531 21.0934 20.1145 20.1140 21.3977 19.6926 19.9862 21.0672 20.1912 20.3065 20.1911 20.0259 20.1996 20.8970 19.8649 20.1556 20.5236 21.0707 21.3556 20.9453 19.8934 20.3185 20.5313 20.9500 21.1247 19.8543 19.4469 20.7683 21.1051 20.7100 20.4853 19.8793 20.6841 20.1169 20.7600 12.0000 19.5774 19.9569 20.2348 19.7675 20.1334 21.0555 21.1340 20.2911 20.1769 20.5994 20.6896 20.3642 20.2367 20.0684 21.0561 21.5630 20.1177 20.1647 20.5072 20.0770 20.4708 20.5568 20.8109 20.7983 20.0259 20.2912 20.1039 20.5299 20.0433 20.3250 20.6017 23.0096 20.5048 20.3975 19.7530 20.7149 20.5226 21.0349 20.5972 20.9646 20.9222 21.0267 20.2340 21.2020 20.5938 20.1144 METHYL ACETOACETATE 25.4993 25.4791 25.2951 25.3124 25.8114 24.9528 25.0657 25.1007 25.5758 25.3589 25.1818 24.9505 25.7074 25.2025 24.8370 25.2518 25.2933 24.8749 25.2382 25.2522 25.1686 25.3130 25.1117 24.9982 25.3091 25.5606 25.2424 25.4432 25.2737 24.8976 24.8078 25.3065 24.9285 24.6293 24.6749 24.7802 25.1222 25.3466 24.6900 24.5581 25.1777 24.8589 25.2755 12.0000 24.4903 24.4489 25.3318 24.5832 24.8165 25.4532 25.0108 24.7717 25.3002 24.9689 24.7343 25.4374 25.1254 24.7224 25.5731 25.1571 24.6129 25.1068 24.5996 24.8050 25.1489 24.8459 25.2846 25.2968 25.0971 24.6993 25.0413 25.1359 24.5924 24.8111 24.9795 25.1160 24.6754 24.4870 24.5614 24.8634 24.6893 25.0099 25.6806 25.7379 25.3362 25.2554 24.5379 25.3589 25.1424 24.7527 Methyl beta-D-glucopyranoside 19.4674 19.5799 19.3258 18.6932 19.7172 19.6442 19.1297 18.9350 19.5700 18.8261 19.4035 18.7562 19.6676 19.3057 18.4843 19.3138 19.0391 19.3478 19.1784 19.7417 19.3757 19.5772 19.2347 19.5588 19.2627 19.8776 19.2577 19.4446 18.9535 19.2527 18.9606 19.6397 19.5987 18.8474 19.2668 19.7418 19.4802 19.6922 19.1054 18.8152 19.7840 19.1651 19.4575 19.1236 18.6337 18.6846 19.3001 19.0897 18.8870 19.5253 19.6141 18.8214 19.0420 19.3530 18.8280 19.2048 19.1730 19.3930 20.1642 20.2853 13.7870 13.9782 13.9436 14.2784 13.4290 12.6372 13.6971 13.5098 14.1759 13.5155 13.8122 13.5455 13.5655 15.4524 13.5664 13.9208 12.9817 13.0972 14.7771 14.4739 13.6301 13.2901 13.6840 13.4401 13.7726 13.5463 13.3071 13.6279 13.5659 13.9105 Methylsuccinic acid 22.4670 21.3183 22.1024 21.1798 22.1611 21.3442 21.3550 21.1211 21.8261 22.2229 21.4959 20.9177 22.7996 21.1982 20.6010 22.6097 21.2470 20.7166 22.2200 21.7767 21.4052 22.4582 20.8201 20.9459 22.4391 21.4746 21.7759 22.4493 20.5127 20.8633 21.6797 21.7711 21.6228 21.4326 20.1409 21.1272 22.4794 21.4802 21.0212 21.4109 21.1179 20.9301 22.1057 12.0000 20.7290 21.4374 21.0406 21.0217 21.4985 21.2032 21.1838 21.8504 21.1394 21.0911 21.7695 21.0781 21.1341 21.1010 21.3576 22.4950 21.0861 21.5878 20.7777 21.2015 21.0162 21.0059 21.8961 21.1040 20.7269 21.4172 21.2120 20.8172 20.8493 20.3398 20.1938 22.2993 21.3284 20.6962 20.6744 21.1117 21.0204 22.3586 21.8804 21.6588 21.7768 21.8775 20.6578 22.2802 21.5762 20.6809 N6-Acetyl-L-lysine 16.7062 16.0677 15.9203 15.3719 15.9956 16.1893 15.6715 15.8650 16.3979 16.2195 16.2631 15.4462 16.4639 15.7843 14.6112 16.4793 15.4897 16.4008 15.9637 16.2347 15.3998 15.8203 16.0351 15.2819 16.2193 15.8761 16.5286 16.0532 14.1730 14.2192 15.0836 14.9801 15.8019 15.4020 15.8535 16.1201 15.6925 16.3674 15.9457 15.2810 16.2620 15.2111 15.5023 15.7790 14.9957 15.5550 15.7607 16.4074 15.4984 16.1048 16.3107 16.1328 15.9904 15.9789 16.2858 15.1498 16.2624 15.2342 15.2109 15.6470 16.3841 16.1768 15.8388 16.2962 16.9851 16.5371 15.9012 16.1608 14.5923 16.9958 17.1742 15.7842 15.7231 16.2150 16.0599 15.8890 16.4417 16.0683 14.8122 16.0491 17.0210 17.3730 17.9535 16.9012 16.1703 16.6602 16.2167 15.9921 16.1142 16.3330 N(6)-Methyllysine 20.5438 20.1730 20.8436 20.2525 20.6176 20.6223 20.0730 19.9749 20.4787 20.8137 20.0455 20.2463 20.7392 20.0828 20.2085 20.8478 20.2223 20.2824 20.0549 20.4398 20.4743 20.5820 20.1520 20.1577 20.4424 20.4766 20.5219 20.8041 19.9120 20.1601 20.3576 20.5009 20.6281 20.2055 19.6914 20.7158 20.8418 20.5098 20.2890 20.1202 20.5381 20.2554 20.4640 12.0000 20.1739 19.8970 20.2160 19.7466 20.3197 20.8112 20.6155 20.1812 20.0318 20.2725 20.4309 20.3889 20.3201 20.2604 20.5452 20.5081 20.3751 20.6197 20.4280 20.2249 20.2411 20.5300 20.5414 20.6991 20.2761 20.6678 20.4618 20.5518 20.1938 20.4019 20.4858 18.3159 20.5587 20.3719 19.9335 20.5914 19.9929 20.6908 20.4224 20.5562 20.6916 20.5167 20.3433 20.6691 20.7287 20.1482 N-Acetylasparagine 19.7077 18.5434 18.3200 18.5839 17.9499 17.6922 18.4788 17.8589 18.5841 19.9892 18.1345 18.3933 19.2245 17.9886 18.2307 18.6118 17.8637 18.1395 19.0451 18.6796 19.1116 19.0679 18.3475 18.2255 19.2090 19.7373 19.5998 19.1962 18.3084 18.1136 18.5865 19.4599 18.2199 17.6893 18.3543 18.2362 18.7200 17.8903 18.0936 18.8924 18.3544 18.7153 17.7451 17.7932 17.8377 18.0697 17.9806 18.0944 19.2630 19.0599 17.7757 18.5395 18.1939 18.6362 18.3253 18.0891 18.5412 19.1084 18.2960 17.6635 18.0606 17.6949 18.1325 17.9432 18.2885 18.6171 17.5114 17.9980 17.8600 18.0003 17.9729 17.4372 17.5694 18.2267 17.9453 18.4953 17.9071 17.4739 17.6130 17.9248 19.4443 18.8395 20.1349 18.4556 18.8332 18.1766 17.8391 17.8335 18.1877 N-Acetylglutamine 21.9072 21.0518 21.2084 21.3098 20.4107 20.2259 21.3205 20.7372 20.8737 22.0019 21.0515 21.3934 21.7488 20.7268 20.9391 21.2043 20.3928 20.7027 22.0509 21.1430 21.1633 21.9591 20.8253 20.7792 21.7461 21.1760 21.4015 21.5265 20.5396 20.9869 21.0630 21.0154 20.5256 21.0018 20.4518 21.0448 21.1226 21.4081 20.9957 21.0113 21.1544 20.6417 21.2450 20.5251 20.8446 20.6520 20.1846 20.4631 20.8081 21.0042 21.0023 21.0409 20.7734 20.8156 21.0369 20.4994 20.3642 20.5976 21.1621 20.2550 19.6052 20.2994 19.8815 19.8131 19.8115 19.7109 19.6870 19.7889 19.5712 19.4581 19.5668 19.6507 19.3150 19.2289 19.5871 20.2001 20.2999 19.4504 19.1438 19.9885 19.8326 19.7342 20.3178 19.8042 19.9836 20.2162 19.3004 19.8240 19.9802 19.6412 N-Acetyl-L-alanine 20.5356 20.2861 20.7254 20.6903 21.2325 20.6387 20.7387 20.4766 20.7864 21.3199 N-Acetyl-L-aspartic acid 12.0000 N-Acetylleucine 22.6449 23.1810 22.9471 22.2875 22.4868 21.1972 22.0878 21.9384 22.5584 22.8700 22.7720 21.8813 23.0102 22.1066 21.7660 22.4221 22.1877 21.8886 22.5938 22.7967 22.5118 22.4097 22.3885 22.4690 22.7311 22.9589 22.6428 22.4804 22.3183 21.9418 22.0576 22.6512 22.2944 21.9939 21.8898 21.6779 22.4702 23.2675 21.9283 21.8763 22.7187 21.7468 22.7062 12.0000 21.3735 21.4845 22.7817 21.7240 21.8937 23.1981 22.2819 22.0821 22.7456 22.0940 21.6337 22.8343 22.3083 22.0399 22.7944 22.2463 20.7207 22.0752 21.0803 20.6257 21.2696 20.8722 21.1744 21.7645 20.7189 20.7846 21.3363 21.0883 20.3889 21.0281 20.9917 21.3273 21.8919 20.7477 20.4353 21.6764 21.0147 21.3461 22.9512 21.5774 21.2391 22.1348 20.8731 21.1727 21.8066 20.8209 N-Acetylornithine 18.2647 18.0678 18.2032 17.9785 18.2787 17.8334 18.0474 17.2724 18.1879 17.9542 17.9372 17.5153 18.7084 17.8760 17.4111 18.6682 18.1248 18.0893 18.0111 18.1626 18.0793 18.1588 17.6702 17.6957 18.4407 18.1249 17.8109 18.5871 17.7121 17.3401 17.7734 17.7135 17.9713 17.4445 17.4702 17.5669 18.1909 17.5312 17.1254 17.3926 17.8625 17.5389 18.0029 17.2581 17.2236 17.1173 17.5371 17.4437 17.7425 17.5160 17.5104 17.3540 17.6496 17.5191 17.4385 17.3502 17.3246 18.0221 17.8556 17.7018 12.5372 13.2724 12.0000 12.9052 13.3038 13.9427 13.7992 14.5819 12.3048 12.0000 12.6819 13.5563 13.1993 13.4265 12.8516 12.0000 13.1202 12.0000 13.2977 13.2641 13.2017 13.6829 13.7709 13.8540 13.7889 12.2240 12.0000 14.4447 13.2084 12.5343 N-Acetylvaline 19.4527 19.9065 19.8941 18.8763 19.5907 18.4462 18.5993 19.1086 19.3964 19.2429 19.4710 18.8792 19.9734 19.0964 18.7216 19.4151 18.8266 18.7439 19.1899 19.6288 18.8949 18.9860 19.2430 19.4175 19.1529 20.0508 19.3084 19.2692 19.1268 18.9419 19.0943 19.5890 19.4092 19.0273 19.0228 19.1461 19.2045 20.1122 19.1092 18.7014 19.7655 18.8791 19.5071 12.0000 18.4904 18.5043 19.7191 18.6409 18.4766 20.1768 19.1768 18.8567 19.4190 19.2335 18.4708 19.7973 19.2729 18.8628 19.9083 19.5365 17.8211 18.6034 18.2339 18.0681 18.3563 18.0900 18.3470 18.9670 18.1298 17.9961 18.3725 18.3158 17.7996 18.2593 18.1376 19.0138 19.1630 18.0960 17.6154 18.1407 18.3032 18.4982 19.6305 18.8129 18.3269 19.1407 18.3611 18.5536 18.9708 18.2918 N-Formyl-L-methionine 19.5026 18.3763 18.8896 18.7227 18.4582 18.1188 18.9237 18.0016 18.8003 19.7396 18.3796 18.5654 19.7183 18.4064 18.5985 19.3130 17.7764 18.0028 19.6744 18.3732 19.1052 19.3575 17.6672 18.0368 19.3389 18.7405 19.1555 19.3682 17.7314 18.1895 18.2614 18.3057 18.9990 18.3676 17.7579 18.2964 19.3452 18.6942 18.2271 18.0937 18.7112 17.9573 18.9748 12.0000 17.8691 18.1967 18.1706 17.7200 18.4624 18.5042 18.4517 18.6797 17.9158 18.0959 18.7962 18.1543 18.0277 18.4795 18.8802 18.8955 17.8904 18.3624 18.3335 18.1771 18.9689 18.8802 18.4586 18.5814 18.1054 17.8051 18.0701 18.2498 17.6915 17.8128 17.9246 18.6438 18.8444 17.7970 17.5755 18.1952 18.1591 18.4449 18.8247 18.8772 18.7665 18.6383 17.8843 18.9487 18.4918 17.7385 N-Glycolylneuraminic acid 17.9407 16.9106 17.0692 16.4587 15.8103 16.1604 17.0202 16.3589 17.0575 18.3175 16.8732 17.5095 17.4733 16.4483 16.8169 17.2853 16.4600 17.0492 17.6714 16.9859 17.3800 17.8869 16.8678 17.0374 17.6229 17.9577 17.8510 17.5813 16.6414 16.7518 17.1330 18.3782 17.9685 17.0460 16.6122 17.5826 17.5282 17.3432 16.9735 16.9693 17.5663 17.1415 17.5496 16.8730 16.8190 16.7752 15.9687 16.9804 16.7494 17.2808 17.3655 17.0773 16.3824 17.4902 17.1464 16.6022 16.5660 18.4975 18.0844 17.5344 17.1294 17.1225 17.2763 16.7443 17.2831 17.3031 18.4611 17.5786 17.5285 16.8972 17.1693 17.1563 16.8019 17.0476 17.5527 19.4499 18.6958 17.0788 16.7853 17.0867 17.3804 17.9528 16.8336 17.5476 17.7773 17.4158 17.2927 17.7756 17.6265 16.9373 nitrilotriacetic acid 21.8302 21.6890 21.8652 21.2655 21.6977 21.8584 21.3393 20.9394 21.6192 21.8082 21.4470 21.3818 21.7068 21.1831 21.3951 21.9217 21.4127 21.4885 21.2716 21.4397 21.5236 21.8026 21.1548 21.4048 21.9494 22.0580 22.1114 22.0503 21.3792 21.6041 21.6113 21.9760 21.9199 21.3595 20.8623 22.2060 22.0129 22.0035 21.3656 21.3153 22.0692 21.1988 21.7915 12.0000 21.0542 21.0835 21.1034 20.8252 21.3432 22.1747 21.9254 21.5840 21.5299 21.4294 21.8369 21.7317 20.9978 21.6021 21.9429 21.5304 21.5732 21.9510 21.6880 21.4274 21.9643 22.0378 22.0015 22.0007 21.4048 21.7589 21.5720 22.0427 21.2793 21.5399 21.7972 12.0000 22.2567 21.5320 21.1556 22.2330 21.5394 22.4399 22.0653 22.2025 21.9765 22.4238 21.4648 21.7831 22.0507 21.3743 N-METHYL-L-GLUTAMATE 19.9433 20.0886 19.8967 19.7899 20.4049 19.7793 19.5086 19.8279 19.6406 19.8212 19.5671 19.3920 19.9538 20.1669 19.1263 19.3477 20.2746 19.4569 20.1210 19.8665 19.8699 19.7197 19.7153 20.1519 19.6614 19.9082 19.4819 19.7182 19.7733 19.4050 19.4311 19.9659 19.9401 19.4451 19.8182 19.7435 19.6806 21.3623 19.2457 19.4601 20.9305 19.5576 19.4835 20.8084 19.2186 19.0417 19.4837 19.1730 19.0359 19.7464 19.3624 19.4569 19.6637 19.9858 19.3680 19.7312 19.5929 19.6296 19.8436 20.2665 19.3200 19.3309 19.3378 19.4420 19.2275 19.4061 19.4248 19.3425 19.0679 19.3600 19.1081 19.0292 18.9762 19.0210 18.9879 19.4298 19.7334 19.5100 19.0613 19.2496 19.3091 19.4474 19.3885 19.5866 19.5353 19.6724 19.2494 19.5401 19.3303 19.2686 Oleic acid 24.7930 25.4447 25.2478 24.6678 25.6755 25.8008 24.6915 25.5052 25.3761 24.4619 25.3642 24.6713 25.0672 25.9708 24.4028 25.0178 25.5319 25.5560 24.7897 25.0254 25.1635 24.4491 24.9410 25.6240 25.1602 25.6026 25.3373 24.5960 25.2284 25.0100 24.7033 25.7270 25.1836 24.1357 25.1753 25.3970 25.1014 25.3129 25.1701 24.3028 25.8423 25.4569 24.6439 12.0000 24.9601 24.3901 25.5111 24.9379 24.6339 25.3049 25.5774 24.7047 25.2520 25.4364 24.9284 25.7660 25.5719 24.8918 25.3038 25.5145 25.4566 25.2529 25.6096 25.4147 26.1604 25.8942 25.0583 25.5372 27.0149 25.2037 24.8688 26.3965 24.5812 25.3962 25.9765 24.5861 25.2261 25.3363 24.8722 25.1591 25.9383 25.4803 25.4773 26.0860 25.4446 25.4377 25.6739 25.6444 25.1537 25.9511 Orotic acid 19.9938 19.6202 19.8876 19.3353 18.6173 18.7802 19.4098 18.0960 19.7028 20.0658 18.2588 18.9090 20.0918 17.7911 18.8732 19.5343 18.2305 19.1533 19.1193 18.5333 19.6332 19.9616 18.8651 18.5994 19.9354 19.5906 20.1679 19.9529 18.5562 19.2683 19.5955 18.9573 19.7561 18.5204 17.9955 18.9037 20.2444 19.4202 19.5856 18.5727 18.7798 18.8037 19.1547 18.2589 18.3510 19.7747 19.0082 19.1827 19.2994 19.6056 19.7747 19.6020 18.8115 19.2264 19.9972 19.2851 18.8463 19.0472 19.4411 19.0118 19.1654 18.9656 19.3162 18.8297 19.0932 19.1245 19.9235 18.7993 18.7391 18.8212 18.6765 19.1635 18.7266 18.8339 18.8506 18.8386 18.6360 18.7479 18.7649 18.5962 19.1390 19.4405 19.0829 19.1689 19.4486 19.0530 18.9714 19.4546 19.0888 18.2193 Oxalic acid 23.9524 23.6587 23.9301 23.4107 23.9992 23.8706 23.5883 23.5936 23.7586 23.8988 23.5615 23.4401 24.0761 23.5369 23.5425 23.9625 23.6131 23.6588 23.6187 23.4841 23.6678 24.0109 23.5412 23.5903 23.8810 23.8209 23.8969 23.9215 23.4979 23.5771 23.6821 23.8520 23.5966 23.5682 23.3930 23.7945 23.9758 23.8107 23.5089 23.5412 24.0661 23.4433 23.7818 12.0000 23.4201 23.5568 23.5532 23.4915 23.5146 23.8981 23.7337 23.6323 23.5047 23.7083 23.9367 23.6777 23.5336 23.7115 23.8853 24.1988 23.5937 23.5901 23.6595 23.6209 23.8117 23.8172 23.7444 23.7408 23.6366 23.6651 23.5712 23.8107 23.6451 23.6196 23.7846 24.0227 23.9050 23.7137 23.5388 23.8026 23.7395 23.8062 23.6841 23.8995 23.7476 23.7963 23.5986 24.0241 23.6989 23.6505 Oxoglutaric acid 25.6564 24.8480 25.4587 25.4442 25.3573 25.2818 25.3064 24.7378 25.5619 25.7606 24.9011 25.2249 25.5660 24.8009 24.9061 25.5929 25.2468 24.9387 25.2025 24.9180 25.4429 25.6690 24.6513 25.0818 25.7570 25.2759 25.8463 25.5654 24.6450 24.9166 24.4348 24.8513 24.0006 24.2384 24.0697 24.6112 25.4014 25.4703 25.0682 24.6469 25.1753 24.9603 25.2000 12.0000 24.4978 24.7473 25.1141 24.7872 25.1536 25.1742 25.2511 25.2395 25.0017 25.1615 25.5137 25.3060 24.9257 22.8526 24.4909 24.0561 24.1723 24.3505 24.4935 24.4945 24.3663 24.4774 25.0619 24.5178 24.5110 23.6415 23.7668 24.8396 23.5268 23.7233 24.2682 22.5671 22.6932 23.2150 24.2870 24.1724 24.0853 25.1138 25.2533 25.9061 25.2791 24.7384 24.4244 25.0201 23.9952 24.0116 Palmitic acid 28.3052 28.2346 28.3343 28.0111 28.5084 28.4755 28.1354 28.0654 28.2484 28.0890 28.1347 28.0467 28.4206 28.1131 27.7712 28.3556 28.1866 28.1942 28.1154 27.9904 28.2230 28.1343 27.8565 28.1943 28.3283 28.5313 28.5671 28.1072 27.9372 28.1802 28.1130 28.5778 28.5672 27.6941 27.8232 28.2790 28.4392 28.1664 28.0964 27.7264 28.5192 28.1752 28.1448 12.0000 27.9695 27.8224 28.1169 27.7823 27.9760 28.3326 28.5410 28.1368 28.1705 28.2493 28.3666 28.2608 28.2296 28.0320 28.3693 28.3953 28.0787 28.1204 28.1757 28.1119 28.3751 28.3189 27.9759 28.2572 28.5690 28.1120 28.0829 28.4176 27.7571 28.2728 28.2996 27.6675 28.2097 28.1969 27.7797 28.3976 28.3680 28.4954 28.3365 28.5973 28.3436 28.4257 28.2032 28.4251 28.1826 28.2579 Palmitoleic acid 23.1368 24.6686 24.1584 23.2855 25.1241 24.8727 22.9516 24.8986 24.3853 22.8536 24.2521 23.0173 23.1866 24.9738 22.8027 23.4011 24.6621 24.2862 23.2979 23.9569 24.0634 22.9118 24.1557 24.6340 23.6631 24.3531 23.7572 23.3358 24.8628 24.1735 23.6411 24.3363 23.5707 22.7249 24.6114 24.7318 23.7999 24.7374 24.3456 22.6285 24.9542 24.3581 23.4295 12.0000 23.9078 22.8141 24.7527 23.9641 22.8831 24.6623 24.7525 23.2854 24.1422 24.8163 23.5994 25.0845 24.8964 22.7608 24.0118 24.2216 23.4038 23.3700 24.0690 23.4741 24.7535 24.5465 23.2403 23.9273 25.3584 23.1978 22.9812 25.2802 22.5357 23.6026 24.5112 22.1719 23.0321 23.7122 22.9095 23.3158 24.5029 23.5551 23.9617 24.6142 23.5143 23.7771 24.1018 23.8883 23.7070 24.4908 Pantothenic acid 21.9272 21.4521 21.8652 20.9096 21.2147 21.3257 21.6113 22.0838 21.2686 21.3373 22.1840 21.1939 21.1104 20.5059 21.2425 21.5010 21.0438 20.8967 20.6854 20.9509 21.6025 21.7413 21.1247 21.7096 21.6791 21.2545 21.3494 21.5443 22.0110 21.3221 21.3221 21.6284 21.1784 21.4468 21.2872 21.2973 20.9165 21.8162 21.5139 Pyridoxal 17.2900 17.4126 15.4550 17.0378 15.6941 16.1755 16.8482 17.5042 16.3566 16.8500 17.2286 16.9988 16.4124 17.2863 16.9689 16.4770 17.2529 17.2767 16.9078 17.4599 16.7310 17.2436 17.4742 16.7139 16.8954 17.2001 17.1894 16.8202 16.9672 16.8406 16.1716 16.5808 16.9547 16.3189 16.6010 16.8149 16.0352 17.0860 16.3664 16.2687 16.9322 16.5093 15.9729 16.8819 16.6145 16.5708 16.8801 16.7554 16.7716 16.6587 16.6752 16.3825 16.8732 16.1022 16.9631 16.6101 16.9145 16.7903 17.2941 15.7108 16.6883 17.5755 16.3122 16.6043 17.4211 17.6221 16.1479 16.5463 17.5223 16.7912 17.7192 17.5249 16.7877 16.9973 17.3064 15.5311 17.6509 16.8074 17.0758 17.5252 17.6104 16.6750 17.6514 17.0518 15.7639 17.2105 16.7029 16.1470 16.9114 17.6630 Pyroglutamic acid 21.0259 Pyruvic acid 25.6983 25.3826 25.5252 25.5452 23.9696 22.7702 25.8968 22.9895 24.8499 25.7366 23.6958 25.2668 26.0604 23.3874 24.5978 25.8012 23.3940 23.4844 25.3781 23.9936 25.0025 25.6575 24.8197 23.3585 25.7041 25.2005 25.6540 25.9815 25.1148 24.6242 25.9274 25.6165 24.9671 25.2184 23.6674 24.2711 26.0860 25.2296 25.6369 25.7514 24.5672 25.0160 25.9694 23.8760 25.0241 25.9815 25.1003 24.5490 25.6193 25.3707 25.0302 25.9239 24.7349 24.5325 26.2702 25.3457 24.6107 25.0972 25.2745 24.3599 24.2977 24.3806 25.1121 24.1797 23.2814 22.3726 25.6072 23.4417 22.6369 23.8172 24.0502 23.5417 24.8940 23.1972 22.9103 24.2811 23.5643 23.1684 24.2212 24.9561 24.2721 25.5727 25.5796 24.2622 25.7382 24.9183 23.1403 25.7270 24.3946 22.6298 Quinolinic acid 12.0000 (R)-3-Hydroxybutyric acid 27.0136 28.1907 27.3349 25.8122 28.7244 28.6193 25.4563 27.3518 27.6776 26.9055 28.0417 25.6791 27.1108 27.8933 25.4575 26.3662 28.2776 27.8970 25.8882 27.7863 27.6447 26.6605 26.9877 27.8890 26.8912 28.4455 27.2164 26.8671 27.2497 26.6387 26.1605 28.8149 27.3759 25.5701 27.8378 28.4677 26.6271 28.8468 26.7868 25.4409 28.8340 27.4110 27.0470 27.7701 25.6956 25.2230 27.5218 27.1711 25.6473 28.4665 28.2639 26.2458 27.9154 28.3603 26.6035 28.3638 28.2244 26.0121 28.5653 28.7277 26.4083 27.8489 27.0502 26.7362 28.1768 27.9968 26.6555 28.5985 27.9737 26.4496 26.9525 27.9121 25.4739 27.8528 28.4816 27.1753 28.3454 26.3827 25.6157 28.4242 27.5878 27.3259 28.6893 28.5936 27.5853 28.8527 27.8718 27.6081 28.3254 27.7528 Ribonolactone 22.8463 21.9334 21.7035 22.2712 21.4576 21.9738 22.1851 21.3622 22.0977 22.4338 21.6850 22.2188 21.6846 21.4854 21.9244 21.7191 22.0338 21.9392 22.1048 21.9686 22.4191 22.7468 21.7388 22.2678 22.7809 23.2290 22.8177 22.0682 22.2468 22.1914 21.8810 22.8012 22.7344 21.4765 21.6233 22.6351 21.6530 23.2266 22.2477 21.8955 23.0021 22.2571 22.0325 22.0383 21.9849 21.4670 22.1813 21.7951 22.1862 23.2391 22.9547 21.8808 21.9760 22.2490 22.2577 22.3673 21.9190 21.6083 23.1387 21.5606 22.1225 22.4699 22.2948 22.2202 22.5493 22.8310 22.1429 22.0185 22.0456 21.8287 22.1738 22.8785 21.4441 22.2712 23.1020 21.0131 22.8004 22.1433 22.0482 23.0775 22.7531 22.5995 22.6897 23.3590 22.1165 23.1587 22.6960 22.0084 22.4586 22.6155 Ribose-5-phosphate 18.0505 18.5222 18.1686 17.3122 17.3595 17.8342 17.1836 17.4686 17.6776 18.6758 18.8441 17.9954 17.5426 16.7226 17.0767 18.8716 17.1072 18.9335 18.5628 18.4989 18.6442 18.6922 17.9462 17.8494 18.3507 18.6174 19.2286 18.5561 18.1842 17.0823 17.5589 17.9553 17.8362 18.2255 16.9559 17.0419 18.0945 18.0988 18.3002 18.1589 17.3247 17.3595 18.4565 17.3390 17.3515 18.1859 17.4787 19.2726 17.8976 17.9921 17.5811 17.6669 17.5111 18.8986 18.0010 17.9965 18.0174 17.3868 17.5138 18.6265 17.7390 17.5251 19.2523 18.0416 19.0267 16.7628 18.8732 18.8244 18.9358 18.6686 17.4551 17.1429 17.6994 17.7053 16.6485 17.2086 18.8493 17.3711 18.1273 16.9949 16.7857 18.7893 17.5523 18.5901 18.5757 18.0577 16.8854 18.4742 18.1737 17.5979 Ribothymidine 18.2464 18.0705 18.2477 SORBITOL/MANNITOL/GALACTITOL 19.9411 19.9526 19.8280 19.8128 19.8135 19.3502 19.6426 18.9816 20.2487 19.9925 19.5831 19.5826 20.3473 18.9611 19.0002 20.1033 18.9724 19.5267 19.6023 19.3012 20.2829 19.8494 19.0438 19.5143 20.0226 19.7800 20.0976 20.1843 19.3039 19.5264 19.9574 19.6146 20.0569 19.0859 18.6818 19.6372 20.3651 19.7991 20.0187 19.1700 19.7722 19.2962 20.1014 19.3351 19.1292 19.3779 19.8682 19.2979 19.5611 20.0711 20.0034 19.9148 19.5749 20.1685 19.8360 19.9828 19.6355 19.0206 19.6230 20.1675 19.8187 19.8683 19.7121 18.8718 20.0144 20.0197 20.0541 20.3097 19.6771 19.6158 19.8353 19.7999 19.2159 19.9674 20.0350 19.5617 19.9716 19.5066 19.2830 19.8574 20.1408 20.8093 20.4710 20.6968 20.0252 20.4563 19.6630 19.9794 20.8426 19.7839 Stearic acid 27.1269 27.2683 27.4960 26.9662 27.4834 27.3712 27.0961 26.7771 27.2586 27.2563 27.0028 26.9934 27.3539 26.8292 26.6639 27.4667 26.8501 27.1936 26.9653 27.0194 27.2643 27.0804 26.6156 26.9686 27.1338 27.4694 27.4963 27.0576 26.7135 27.1857 27.2101 27.4836 27.4772 26.7613 26.8982 27.2384 27.4705 27.1189 27.1830 26.6700 27.2709 26.7668 26.9722 12.0000 26.6916 26.8813 27.1293 26.6565 26.8657 27.2194 27.4465 27.3012 26.9262 27.2633 27.2921 27.1916 27.2365 26.8176 27.2517 27.2945 26.8860 26.8706 27.1819 26.9473 27.2835 27.2889 27.0259 27.1966 26.8060 26.9981 27.0604 27.3299 26.6742 27.2005 27.3439 20.4344 27.2773 27.1881 26.6878 27.4134 27.2366 27.5187 27.2715 27.5576 27.2841 27.3606 27.1633 27.6184 27.2354 26.9819 TAURINE 23.7550 23.7972 23.3485 23.5684 23.6182 22.9614 23.5009 23.5592 23.5908 23.9141 23.2836 23.3977 23.7500 23.2125 22.7634 23.5774 23.5919 23.0788 23.7251 23.6339 23.6605 23.9046 23.2252 23.3887 23.7875 23.6426 23.6781 23.9004 23.0719 23.2302 23.2206 23.6735 23.7301 23.3367 23.6790 23.4032 23.7312 23.7139 23.4089 23.1724 23.6429 23.4415 23.5720 23.5283 23.4725 22.9550 23.3586 23.0643 23.4761 23.9494 23.6666 23.3153 23.6077 23.4817 23.4400 23.3427 23.1856 23.4673 23.6970 23.5384 23.0848 23.5521 23.1019 23.7306 23.7121 23.6687 23.3790 23.2046 23.2904 23.3628 23.5574 23.5583 23.0315 23.2338 23.1485 23.8533 23.7614 23.4677 23.0653 23.6736 23.8610 24.0488 24.2249 24.0513 23.3240 23.8363 23.0494 23.4074 23.3951 23.6014 Uridine 18.9468 19.1028 19.3012 18.6096 19.1939 18.4479 18.6951 18.5007 19.0404 18.9440 18.9564 18.3407 19.4301 18.6081 18.0371 18.9709 18.2968 17.8959 18.6389 18.6769 19.3545 18.8347 18.4551 18.1856 18.8244 19.1182 18.3197 18.8637 18.5195 18.2342 19.0945 18.8921 19.0725 18.5623 18.3774 19.1270 19.5318 18.7773 18.2642 18.5638 19.0331 17.9373 19.6123 18.3932 18.6620 18.2372 18.8972 17.9779 18.3346 19.1524 18.8126 18.7899 18.4298 18.7203 19.1722 18.8871 18.6413 18.8846 19.2459 19.6411 18.6737 19.1172 17.8625 18.1763 18.5242 18.5510 19.2190 19.0965 18.3399 18.6261 18.8717 18.7975 18.5091 18.8596 18.6330 19.6394 19.7302 18.2755 18.3447 19.5307 19.5033 19.3870 20.2481 19.0698 19.4371 20.0982 17.9541 19.7318 19.7557 18.4798 Uridine 5^-diphosphate 18.1951 14.4262 12.0000 14.4634 12.0000 12.0000 12.0000 18.1971 12.0000 17.6383 17.2848 12.0000 12.0000 12.0000 12.0000 16.9289 12.0000 12.0000 14.3049 15.6332 14.2976 19.3655 12.0000 12.0000 16.6461 15.4691 16.5505 12.0000 12.0000 12.0000 15.7102 12.0000 13.9592 14.3647 14.9934 13.8720 16.8504 18.2170 13.7773 12.0000 12.0000 15.4161 14.3801 12.0000 17.3085 12.0000 17.7069 14.5931 12.0000 14.2023 13.9447 12.0000 12.0000 18.7809 15.5535 14.8160 12.0000 12.0000 14.0336 12.0000 15.3646 17.3417 17.4462 14.0638 13.7699 12.0000 17.0056 12.0000 17.9147 13.7784 16.1902 12.0000 14.6554 12.0000 14.6785 12.0000 12.0000 12.0000 12.0000 14.5369 12.0000 15.7321 14.4404 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 XYLITOL 19.3114 19.8888 18.5254 18.1684 18.9503 20.1000 18.3560 19.5519 18.7237 19.3211 19.7895 18.4035 20.0855 19.4332 18.1711 19.9069 18.6771 19.6564 19.5820 19.7522 18.7038 19.3568 19.0505 18.7521 18.3056 18.3967 19.2446 19.8465 18.4244 18.4609 18.1314 18.6546 19.6128 19.4723 18.8261 19.6480 19.9737 18.7179 18.6068 18.1754 18.6562 18.9491 18.4438 19.7662 18.5817 19.4060 18.6475 19.6546 18.3956 18.6692 19.6992 19.8547 19.7989 19.1789 19.1373 18.9283 20.0396 18.3701 18.7138 20.4631 18.6096 19.8130 18.9154 18.7177 19.6691 19.6741 18.8227 18.7097 19.8694 19.8444 19.5981 18.7109 19.5193 18.6583 18.5988 19.3204 19.3892 19.6207 18.7305 18.1653 19.4949 19.6204 19.4855 18.8925 18.9695 19.6131 18.7318 19.0964 19.9139 19.8982 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-Methylxanthine 2',4'-Dihydroxyacetophenone 2-DEOXY-D-GLUCOSE 2-Hydroxy-3-methylbutyric acid 2-Hydroxybutyric acid 2-Ketobutyric acid 2-Phosphoglyceric acid 3-(2-Hydroxyphenyl)propanoic acid 3'-AMP 3-Hydroxyisovaleric acid 3-Hydroxymethylglutaric acid 3-Nitrotyrosine 3-Sulfinato-L-alaninate 4-Hydroxycinnamic acid 4-Pyridoxic acid 5-Hydroxy-L-tryptophan 5-L-Glutamyl-L-alanine Acetylglycine acetyltaurine Acrylic acid Adenosine diphosphate ribose Allantoic acid Allantoin Aminoadipic acid Arachidic acid Arachidonic acid cis-Aconitic acid Citramalic acid Citric acid Citrulline Cysteic acid Cytidine deaminoneuraminic acid DEOXYURIDINE D-Glucose Dihydroxyacetone phosphate D-Leucic acid DOCOSAHEXAENOIC ACID D-Ribose EPA Erythrono-1,4-lactone Fumaric acid Galactaric acid Galactitol Galactonic acid Galacturonic acid Geranyl-PP Gluconolactone Glucose-6-phosphate Glyceraldehyde GLYCERATE Glycerol 3-phosphate Glycine Glycolic acid Glyoxylic acid Guanidinosuccinic acid Guanine Hydroxyphenyllactic acid Hydroxypyruvic acid Indoxyl sulfate Lactate L-Alanine L-Alpha-aminobutyric acid L-Arginine L-Cystine Leucyl-Alanine L-Glutamic acid L-Glutamine L-Histidine L-Leucine L-Lysine L-Malic acid L-Methionine L-Phenylalanine L-Proline L-Serine L-Threonine L-Tryptophan L-Tyrosine L-Valine Malonic acid Mandelic acid Mesoxalic acid METHYL ACETOACETATE Methyl beta-D-glucopyranoside Methylsuccinic acid N6-Acetyl-L-lysine N(6)-Methyllysine N-Acetylasparagine N-Acetylglutamine N-Acetyl-L-alanine N-Acetyl-L-aspartic acid N-Acetylleucine N-Acetylornithine N-Acetylvaline N-Formyl-L-methionine N-Glycolylneuraminic acid nitrilotriacetic acid N-METHYL-L-GLUTAMATE Oleic acid Orotic acid Oxalic acid Oxoglutaric acid Palmitic acid Palmitoleic acid Pantothenic acid Pyridoxal Pyroglutamic acid Pyruvic acid Quinolinic acid (R)-3-Hydroxybutyric acid Ribonolactone Ribose-5-phosphate Ribothymidine SORBITOL/MANNITOL/GALACTITOL Stearic acid TAURINE Uridine Uridine 5'-diphosphate XYLITOL METABOLITES_END #END