#METABOLOMICS WORKBENCH NgocCalico_20230706_104102 DATATRACK_ID:4147 STUDY_ID:ST002956 ANALYSIS_ID:AN004856 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 Metabolomics
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Agilent Zorbax Extend C18 column (150 x 2.1 mm, 1.8 µm)
CH:COLUMN_TEMPERATURE            	30
CH:FLOW_GRADIENT                 	The gradient eluted isocratically in 0% B for 2.5 min, increased to 20% B over
CH:FLOW_GRADIENT                 	2.5 min, held at 20% B for 2.5 min, increased to 55% B over 5.5 min, increased
CH:FLOW_GRADIENT                 	to 95% B over 2.5 minutes, maintained at 95% B for 3 min, then decreased to 0% B
CH:FLOW_GRADIENT                 	over 0.5 min, where it was held for 3 min, resulting in a total run time of 26
CH:FLOW_GRADIENT                 	min.
CH:FLOW_RATE                     	200 uL/min
CH:SOLVENT_A                     	10 mM tributylamine and 15 mM acetic acid in [97:3] H2O:MeOH at pH 4.95 with
CH:SOLVENT_A                     	0.25 µM medronic acid
CH:SOLVENT_B                     	100% MeOH
CH:CHROMATOGRAPHY_TYPE           	Ion pair
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	The mass spectrometer was operated in negative ion mode using data-dependent
MS:MS_COMMENTS                   	acquisition (DDA) mode with the following parameters: resolution = 70,000,
MS:MS_COMMENTS                   	AGC target = 1.00E + 06, maximum IT (ms) = 100, scan
MS:MS_COMMENTS                   	range = 70–1050. The MS2 parameters were as follows:
MS:MS_COMMENTS                   	resolution = 17,500, AGC target = 1.00E + 05, maximum IT
MS:MS_COMMENTS                   	(ms) = 50, loop count = 6, isolation window (m/z) = 1,
MS:MS_COMMENTS                   	(N)CE = 20, 50, 100; underfill ratio = 1.0 0%, Apex
MS:MS_COMMENTS                   	trigger(s) = 3–12, dynamic exclusion(s) = 20
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