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