#METABOLOMICS WORKBENCH jravilap_20230209_150436 DATATRACK_ID:3731 STUDY_ID:ST002471 ANALYSIS_ID:AN004033 PROJECT_ID:PR001596 VERSION 1 CREATED_ON February 10, 2023, 8:01 am #PROJECT PR:PROJECT_TITLE Linking bacterial metabolites to disease-associated microbes to uncover PR:PROJECT_TITLE mechanisms of host-microbial interactions in intestinal inflammation PR:PROJECT_TYPE Metabolomic profiling of human fecal and plasma samples and bacterial strains PR:PROJECT_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune PR:PROJECT_SUMMARY diseases requires the identification of microbial molecular effectors and their PR:PROJECT_SUMMARY link to host pathophysiology. Here, we present a framework to identify and PR:PROJECT_SUMMARY characterize novel microbial metabolites in patient samples and to directly link PR:PROJECT_SUMMARY their production to disease-associated microbes. We applied this approach to PR:PROJECT_SUMMARY investigate the spectrum of disease severity and treatment response in PR:PROJECT_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles PR:PROJECT_SUMMARY combined with paired plasma profiles. PR:INSTITUTE Broad Institute of MIT and Harvard PR:LAST_NAME Xavier PR:FIRST_NAME Ramnik PR:ADDRESS 415 Main Street PR:EMAIL rxavier@broadinstitute.org PR:PHONE 6177147080 PR:CONTRIBUTORS Melanie Schirmer, Martin Strazar, Julian Avila-Pacheco, Daniel F. Rojas-Tapias, PR:CONTRIBUTORS Eric Brown, Emily Temple, Subra Kugathasan, Zach Costliow, Hera Vlamakis, Jeff PR:CONTRIBUTORS Hyams, Lee Denson, Clary B. Clish, Ramnik J. Xavier #STUDY ST:STUDY_TITLE Linking bacterial metabolites to disease-associated microbes to uncover ST:STUDY_TITLE mechanisms of host-microbial interactions in intestinal inflammation. Human ST:STUDY_TITLE stool profiling ST:STUDY_SUMMARY Understanding the role of the gut microbiome in inflammatory and autoimmune ST:STUDY_SUMMARY diseases requires the identification of microbial molecular effectors and their ST:STUDY_SUMMARY link to host pathophysiology. Here, we present a framework to identify and ST:STUDY_SUMMARY characterize novel microbial metabolites in patient samples and to directly link ST:STUDY_SUMMARY their production to disease-associated microbes. We applied this approach to ST:STUDY_SUMMARY investigate the spectrum of disease severity and treatment response in ST:STUDY_SUMMARY ulcerative colitis (UC) using longitudinal metabolite and strain profiles ST:STUDY_SUMMARY combined with paired plasma profiles. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Xavier ST:FIRST_NAME Ramnik ST:ADDRESS 415 Main Street ST:EMAIL rxavier@broadinstitute.org ST:PHONE 617717084 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - STL10022 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10022; age=12; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0127_XAV_PROTECT2_CN-STL10022.raw RAW_FILE_NAME=0127_XAV_PROTECT2_CP-STL10022.raw RAW_FILE_NAME=0127_XAV_PROTECT2_HP-STL10022.raw RAW_FILE_NAME=0127_XAV_PROTECT2_HN_STL10022.raw SUBJECT_SAMPLE_FACTORS - STL10037 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10037; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1758.479199; RAW_FILE_NAME=0130_XAV_PROTECT2_CN-STL10037.raw RAW_FILE_NAME=0130_XAV_PROTECT2_CP-STL10037.raw RAW_FILE_NAME=0130_XAV_PROTECT2_HP-STL10037.raw RAW_FILE_NAME=0130_XAV_PROTECT2_HN_STL10037.raw SUBJECT_SAMPLE_FACTORS - STL10126 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10126; age=6; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4572.73312; RAW_FILE_NAME=0124_XAV_PROTECT2_CN-STL10126.raw RAW_FILE_NAME=0124_XAV_PROTECT2_CP-STL10126.raw RAW_FILE_NAME=0124_XAV_PROTECT2_HP-STL10126.raw RAW_FILE_NAME=0124_XAV_PROTECT2_HN_STL10126.raw SUBJECT_SAMPLE_FACTORS - STL10177 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10177; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=219.5961518; RAW_FILE_NAME=0126_XAV_PROTECT2_CN-STL10177.raw RAW_FILE_NAME=0126_XAV_PROTECT2_CP-STL10177.raw RAW_FILE_NAME=0126_XAV_PROTECT2_HP-STL10177.raw RAW_FILE_NAME=0126_XAV_PROTECT2_HN_STL10177.raw SUBJECT_SAMPLE_FACTORS - STL10180 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10180; age=10; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1349.229614; RAW_FILE_NAME=0128_XAV_PROTECT2_CN-STL10180.raw RAW_FILE_NAME=0128_XAV_PROTECT2_CP-STL10180.raw RAW_FILE_NAME=0128_XAV_PROTECT2_HP-STL10180.raw RAW_FILE_NAME=0128_XAV_PROTECT2_HN_STL10180.raw SUBJECT_SAMPLE_FACTORS - STL10191 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10191; age=17; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0046_XAV_PROTECT_CN-STL10191.raw RAW_FILE_NAME=0046_XAV_PROTECT_CP-STL10191.raw RAW_FILE_NAME=0046_XAV_PROTECT_HP-STL10191.raw RAW_FILE_NAME=0021_XAV_PROTECT_HN_STL10191.raw SUBJECT_SAMPLE_FACTORS - STL10240 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10240; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4383.88002; RAW_FILE_NAME=0029_XAV_PROTECT_CN-STL10240.raw RAW_FILE_NAME=0029_XAV_PROTECT_CP-STL10240.raw RAW_FILE_NAME=0029_XAV_PROTECT_HP-STL10240.raw RAW_FILE_NAME=0004_XAV_PROTECT_HN_STL10240.raw SUBJECT_SAMPLE_FACTORS - STL10263 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10263; age=16; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1960.896965; RAW_FILE_NAME=0120_XAV_PROTECT2_CN-STL10263.raw RAW_FILE_NAME=0120_XAV_PROTECT2_CP-STL10263.raw RAW_FILE_NAME=0120_XAV_PROTECT2_HP-STL10263.raw RAW_FILE_NAME=0120_XAV_PROTECT2_HN_STL10263.raw SUBJECT_SAMPLE_FACTORS - STL10279 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10279; age=10; gender=M; race=More than one; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=851.1898169; RAW_FILE_NAME=0119_XAV_PROTECT2_CN-STL10279.raw RAW_FILE_NAME=0119_XAV_PROTECT2_CP-STL10279.raw RAW_FILE_NAME=0119_XAV_PROTECT2_HP-STL10279.raw RAW_FILE_NAME=0119_XAV_PROTECT2_HN_STL10279.raw SUBJECT_SAMPLE_FACTORS - STL10323 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10323; age=6; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1232.748999; RAW_FILE_NAME=0131_XAV_PROTECT2_CN-STL10323.raw RAW_FILE_NAME=0131_XAV_PROTECT2_CP-STL10323.raw RAW_FILE_NAME=0131_XAV_PROTECT2_HP-STL10323.raw RAW_FILE_NAME=0131_XAV_PROTECT2_HN_STL10323.raw SUBJECT_SAMPLE_FACTORS - STL10405 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10405; age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=921.7383008; RAW_FILE_NAME=0125_XAV_PROTECT2_CN-STL10405.raw RAW_FILE_NAME=0125_XAV_PROTECT2_CP-STL10405.raw RAW_FILE_NAME=0125_XAV_PROTECT2_HP-STL10405.raw RAW_FILE_NAME=0125_XAV_PROTECT2_HN_STL10405.raw SUBJECT_SAMPLE_FACTORS - STL10458 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10458; age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1323.984537; RAW_FILE_NAME=0078_XAV_PROTECT2_CN-STL10458.raw RAW_FILE_NAME=0078_XAV_PROTECT2_CP-STL10458.raw RAW_FILE_NAME=0078_XAV_PROTECT2_HP-STL10458.raw RAW_FILE_NAME=0078_XAV_PROTECT2_HN_STL10458.raw SUBJECT_SAMPLE_FACTORS - STL10504 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10504; age=15; gender=M; race=Asian; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4603.855155; RAW_FILE_NAME=0132_XAV_PROTECT2_CN-STL10504.raw RAW_FILE_NAME=0132_XAV_PROTECT2_CP-STL10504.raw RAW_FILE_NAME=0132_XAV_PROTECT2_HP-STL10504.raw RAW_FILE_NAME=0132_XAV_PROTECT2_HN_STL10504.raw SUBJECT_SAMPLE_FACTORS - STL10562 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10562; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1495.368941; RAW_FILE_NAME=0030_XAV_PROTECT_CN-STL10562.raw RAW_FILE_NAME=0030_XAV_PROTECT_CP-STL10562.raw RAW_FILE_NAME=0030_XAV_PROTECT_HP-STL10562.raw RAW_FILE_NAME=0005_XAV_PROTECT_HN_STL10562.raw SUBJECT_SAMPLE_FACTORS - STL10575 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10575; age=13; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0081_XAV_PROTECT2_CN-STL10575.raw RAW_FILE_NAME=0081_XAV_PROTECT2_CP-STL10575.raw RAW_FILE_NAME=0081_XAV_PROTECT2_HP-STL10575.raw RAW_FILE_NAME=0081_XAV_PROTECT2_HN_STL10575.raw SUBJECT_SAMPLE_FACTORS - STL10590 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10590; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0118_XAV_PROTECT2_CN-STL10590.raw RAW_FILE_NAME=0118_XAV_PROTECT2_CP-STL10590.raw RAW_FILE_NAME=0118_XAV_PROTECT2_HP-STL10590.raw RAW_FILE_NAME=0118_XAV_PROTECT2_HN_STL10590.raw SUBJECT_SAMPLE_FACTORS - STL10603 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10603; age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2926.88829; RAW_FILE_NAME=0096_XAV_PROTECT2_CN-STL10603.raw RAW_FILE_NAME=0096_XAV_PROTECT2_CP-STL10603.raw RAW_FILE_NAME=0096_XAV_PROTECT2_HP-STL10603.raw RAW_FILE_NAME=0096_XAV_PROTECT2_HN_STL10603.raw SUBJECT_SAMPLE_FACTORS - STL10705 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10705; age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=745.4056701; RAW_FILE_NAME=0116_XAV_PROTECT2_CN-STL10705.raw RAW_FILE_NAME=0116_XAV_PROTECT2_CP-STL10705.raw RAW_FILE_NAME=0116_XAV_PROTECT2_HP-STL10705.raw RAW_FILE_NAME=0116_XAV_PROTECT2_HN_STL10705.raw SUBJECT_SAMPLE_FACTORS - STL10762 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10762; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5970.177084; RAW_FILE_NAME=0099_XAV_PROTECT2_CN-STL10762.raw RAW_FILE_NAME=0099_XAV_PROTECT2_CP-STL10762.raw RAW_FILE_NAME=0099_XAV_PROTECT2_HP-STL10762.raw RAW_FILE_NAME=0099_XAV_PROTECT2_HN_STL10762.raw SUBJECT_SAMPLE_FACTORS - STL10793 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10793; age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3569.895158; RAW_FILE_NAME=0041_XAV_PROTECT_CN-STL10793.raw RAW_FILE_NAME=0041_XAV_PROTECT_CP-STL10793.raw RAW_FILE_NAME=0041_XAV_PROTECT_HP-STL10793.raw RAW_FILE_NAME=0016_XAV_PROTECT_HN_STL10793.raw SUBJECT_SAMPLE_FACTORS - STL10811 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10811; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2683.599816; RAW_FILE_NAME=0122_XAV_PROTECT2_CN-STL10811.raw RAW_FILE_NAME=0122_XAV_PROTECT2_CP-STL10811.raw RAW_FILE_NAME=0122_XAV_PROTECT2_HP-STL10811.raw RAW_FILE_NAME=0122_XAV_PROTECT2_HN_STL10811.raw SUBJECT_SAMPLE_FACTORS - STL10836 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=10836; age=17; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=420.7661813; RAW_FILE_NAME=0117_XAV_PROTECT2_CN-STL10836.raw RAW_FILE_NAME=0117_XAV_PROTECT2_CP-STL10836.raw RAW_FILE_NAME=0117_XAV_PROTECT2_HP-STL10836.raw RAW_FILE_NAME=0117_XAV_PROTECT2_HN_STL10836.raw SUBJECT_SAMPLE_FACTORS - STL10860 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=10860; 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age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5117.066382; RAW_FILE_NAME=0082_XAV_PROTECT2_CN-STL11057.raw RAW_FILE_NAME=0082_XAV_PROTECT2_CP-STL11057.raw RAW_FILE_NAME=0082_XAV_PROTECT2_HP-STL11057.raw RAW_FILE_NAME=0082_XAV_PROTECT2_HN_STL11057.raw SUBJECT_SAMPLE_FACTORS - STL11073 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=11073; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3928.103073; RAW_FILE_NAME=0079_XAV_PROTECT2_CN-STL11073.raw RAW_FILE_NAME=0079_XAV_PROTECT2_CP-STL11073.raw RAW_FILE_NAME=0079_XAV_PROTECT2_HP-STL11073.raw RAW_FILE_NAME=0079_XAV_PROTECT2_HN_STL11073.raw SUBJECT_SAMPLE_FACTORS - STL11080 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=11080; age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4462.483197; RAW_FILE_NAME=0068_XAV_PROTECT2_CN-STL11080.raw RAW_FILE_NAME=0068_XAV_PROTECT2_CP-STL11080.raw RAW_FILE_NAME=0068_XAV_PROTECT2_HP-STL11080.raw RAW_FILE_NAME=0068_XAV_PROTECT2_HN_STL11080.raw SUBJECT_SAMPLE_FACTORS - STL11089 collectionWeek:0 | PUCAI_C3_WKall:mild plasma_sample_names=11089; age=16; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1180.438493; RAW_FILE_NAME=0113_XAV_PROTECT2_CN-STL11089.raw RAW_FILE_NAME=0113_XAV_PROTECT2_CP-STL11089.raw RAW_FILE_NAME=0113_XAV_PROTECT2_HP-STL11089.raw RAW_FILE_NAME=0113_XAV_PROTECT2_HN_STL11089.raw SUBJECT_SAMPLE_FACTORS - STL11122 collectionWeek:0 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=11122; age=17; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2066.385025; RAW_FILE_NAME=0083_XAV_PROTECT2_CN-STL11122.raw RAW_FILE_NAME=0083_XAV_PROTECT2_CP-STL11122.raw RAW_FILE_NAME=0083_XAV_PROTECT2_HP-STL11122.raw RAW_FILE_NAME=0083_XAV_PROTECT2_HN_STL11122.raw SUBJECT_SAMPLE_FACTORS - STL20014 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20014; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=66.1068384; RAW_FILE_NAME=0028_XAV_PROTECT_CN-STL20014.raw RAW_FILE_NAME=0028_XAV_PROTECT_CP-STL20014.raw RAW_FILE_NAME=0028_XAV_PROTECT_HP-STL20014.raw RAW_FILE_NAME=0003_XAV_PROTECT_HN_STL20014.raw SUBJECT_SAMPLE_FACTORS - STL20112 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20112; age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1255.2788; RAW_FILE_NAME=0039_XAV_PROTECT_CN-STL20112.raw RAW_FILE_NAME=0039_XAV_PROTECT_CP-STL20112.raw RAW_FILE_NAME=0039_XAV_PROTECT_HP-STL20112.raw RAW_FILE_NAME=0014_XAV_PROTECT_HN_STL20112.raw SUBJECT_SAMPLE_FACTORS - STL20117 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20117; age=17; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=40.12085351; RAW_FILE_NAME=0047_XAV_PROTECT_CN-STL20117.raw RAW_FILE_NAME=0047_XAV_PROTECT_CP-STL20117.raw RAW_FILE_NAME=0047_XAV_PROTECT_HP-STL20117.raw RAW_FILE_NAME=0022_XAV_PROTECT_HN_STL20117.raw SUBJECT_SAMPLE_FACTORS - STL20136 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20136; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=16.9896296; RAW_FILE_NAME=0084_XAV_PROTECT2_CN-STL20136.raw RAW_FILE_NAME=0084_XAV_PROTECT2_CP-STL20136.raw RAW_FILE_NAME=0084_XAV_PROTECT2_HP-STL20136.raw RAW_FILE_NAME=0084_XAV_PROTECT2_HN_STL20136.raw SUBJECT_SAMPLE_FACTORS - STL20184 collectionWeek:12 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=20184; age=6; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1209.23396; RAW_FILE_NAME=0100_XAV_PROTECT2_CN-STL20184.raw RAW_FILE_NAME=0100_XAV_PROTECT2_CP-STL20184.raw RAW_FILE_NAME=0100_XAV_PROTECT2_HP-STL20184.raw RAW_FILE_NAME=0100_XAV_PROTECT2_HN_STL20184.raw SUBJECT_SAMPLE_FACTORS - STL20185 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20185; age=6; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=NA; RAW_FILE_NAME=0077_XAV_PROTECT2_CN-STL20185.raw RAW_FILE_NAME=0077_XAV_PROTECT2_CP-STL20185.raw RAW_FILE_NAME=0077_XAV_PROTECT2_HP-STL20185.raw RAW_FILE_NAME=0077_XAV_PROTECT2_HN_STL20185.raw SUBJECT_SAMPLE_FACTORS - STL20276 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20276; age=13; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=21.56883164; RAW_FILE_NAME=0080_XAV_PROTECT2_CN-STL20276.raw RAW_FILE_NAME=0080_XAV_PROTECT2_CP-STL20276.raw RAW_FILE_NAME=0080_XAV_PROTECT2_HP-STL20276.raw RAW_FILE_NAME=0080_XAV_PROTECT2_HN_STL20276.raw SUBJECT_SAMPLE_FACTORS - STL20292 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20292; age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=111.8214216; RAW_FILE_NAME=0097_XAV_PROTECT2_CN-STL20292.raw RAW_FILE_NAME=0097_XAV_PROTECT2_CP-STL20292.raw RAW_FILE_NAME=0097_XAV_PROTECT2_HP-STL20292.raw RAW_FILE_NAME=0097_XAV_PROTECT2_HN_STL20292.raw SUBJECT_SAMPLE_FACTORS - STL20316 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20316; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=68.57271523; RAW_FILE_NAME=0032_XAV_PROTECT_CN-STL20316.raw RAW_FILE_NAME=0032_XAV_PROTECT_CP-STL20316.raw RAW_FILE_NAME=0032_XAV_PROTECT_HP-STL20316.raw RAW_FILE_NAME=0007_XAV_PROTECT_HN_STL20316.raw SUBJECT_SAMPLE_FACTORS - STL20378 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20378; age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=198.0266986; RAW_FILE_NAME=0086_XAV_PROTECT2_CN-STL20378.raw RAW_FILE_NAME=0086_XAV_PROTECT2_CP-STL20378.raw RAW_FILE_NAME=0086_XAV_PROTECT2_HP-STL20378.raw RAW_FILE_NAME=0086_XAV_PROTECT2_HN_STL20378.raw SUBJECT_SAMPLE_FACTORS - STL20461 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20461; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=57.26258119; RAW_FILE_NAME=0108_XAV_PROTECT2_CN-STL20461.raw RAW_FILE_NAME=0108_XAV_PROTECT2_CP-STL20461.raw RAW_FILE_NAME=0108_XAV_PROTECT2_HP-STL20461.raw RAW_FILE_NAME=0108_XAV_PROTECT2_HN_STL20461.raw SUBJECT_SAMPLE_FACTORS - STL20481 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20481; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2672.0754; RAW_FILE_NAME=0050_XAV_PROTECT_CN-STL20481.raw RAW_FILE_NAME=0050_XAV_PROTECT_CP-STL20481.raw RAW_FILE_NAME=0050_XAV_PROTECT_HP-STL20481.raw RAW_FILE_NAME=0025_XAV_PROTECT_HN_STL20481.raw SUBJECT_SAMPLE_FACTORS - STL20497 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20497; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=84.19246012; RAW_FILE_NAME=0038_XAV_PROTECT_CN-STL20497.raw RAW_FILE_NAME=0038_XAV_PROTECT_CP-STL20497.raw RAW_FILE_NAME=0038_XAV_PROTECT_HP-STL20497.raw RAW_FILE_NAME=0013_XAV_PROTECT_HN_STL20497.raw SUBJECT_SAMPLE_FACTORS - STL20522 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20522; age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=85.29586912; RAW_FILE_NAME=0074_XAV_PROTECT2_CN-STL20522.raw RAW_FILE_NAME=0074_XAV_PROTECT2_CP-STL20522.raw RAW_FILE_NAME=0074_XAV_PROTECT2_HP-STL20522.raw RAW_FILE_NAME=0074_XAV_PROTECT2_HN_STL20522.raw SUBJECT_SAMPLE_FACTORS - STL20539 collectionWeek:12 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=20539; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=267.8984998; RAW_FILE_NAME=0070_XAV_PROTECT2_CN-STL20539.raw RAW_FILE_NAME=0070_XAV_PROTECT2_CP-STL20539.raw RAW_FILE_NAME=0070_XAV_PROTECT2_HP-STL20539.raw RAW_FILE_NAME=0070_XAV_PROTECT2_HN_STL20539.raw SUBJECT_SAMPLE_FACTORS - STL20630 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20630; age=16; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=264.1486662; RAW_FILE_NAME=0090_XAV_PROTECT2_CN-STL20630.raw RAW_FILE_NAME=0090_XAV_PROTECT2_CP-STL20630.raw RAW_FILE_NAME=0090_XAV_PROTECT2_HP-STL20630.raw RAW_FILE_NAME=0090_XAV_PROTECT2_HN_STL20630.raw SUBJECT_SAMPLE_FACTORS - STL20631 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20631; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=74.84901995; RAW_FILE_NAME=0121_XAV_PROTECT2_CN-STL20631.raw RAW_FILE_NAME=0121_XAV_PROTECT2_CP-STL20631.raw RAW_FILE_NAME=0121_XAV_PROTECT2_HP-STL20631.raw RAW_FILE_NAME=0121_XAV_PROTECT2_HN_STL20631.raw SUBJECT_SAMPLE_FACTORS - STL20644 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20644; age=17; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=236.197835; RAW_FILE_NAME=0088_XAV_PROTECT2_CN-STL20644.raw RAW_FILE_NAME=0088_XAV_PROTECT2_CP-STL20644.raw RAW_FILE_NAME=0088_XAV_PROTECT2_HP-STL20644.raw RAW_FILE_NAME=0088_XAV_PROTECT2_HN_STL20644.raw SUBJECT_SAMPLE_FACTORS - STL20648 collectionWeek:12 | PUCAI_C3_WKall:mild plasma_sample_names=20648; age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2537.564525; RAW_FILE_NAME=0095_XAV_PROTECT2_CN-STL20648.raw RAW_FILE_NAME=0095_XAV_PROTECT2_CP-STL20648.raw RAW_FILE_NAME=0095_XAV_PROTECT2_HP-STL20648.raw RAW_FILE_NAME=0095_XAV_PROTECT2_HN_STL20648.raw SUBJECT_SAMPLE_FACTORS - STL20653 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20653; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1130.102504; RAW_FILE_NAME=0093_XAV_PROTECT2_CN-STL20653.raw RAW_FILE_NAME=0093_XAV_PROTECT2_CP-STL20653.raw RAW_FILE_NAME=0093_XAV_PROTECT2_HP-STL20653.raw RAW_FILE_NAME=0093_XAV_PROTECT2_HN_STL20653.raw SUBJECT_SAMPLE_FACTORS - STL20654 collectionWeek:12 | PUCAI_C3_WKall:mild plasma_sample_names=20654; age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3007.920221; RAW_FILE_NAME=0089_XAV_PROTECT2_CN-STL20654.raw RAW_FILE_NAME=0089_XAV_PROTECT2_CP-STL20654.raw RAW_FILE_NAME=0089_XAV_PROTECT2_HP-STL20654.raw RAW_FILE_NAME=0089_XAV_PROTECT2_HN_STL20654.raw SUBJECT_SAMPLE_FACTORS - STL20672 collectionWeek:12 | PUCAI_C3_WKall:inactive plasma_sample_names=20672; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=50.75575702; RAW_FILE_NAME=0043_XAV_PROTECT_CN-STL20672.raw RAW_FILE_NAME=0043_XAV_PROTECT_CP-STL20672.raw RAW_FILE_NAME=0043_XAV_PROTECT_HP-STL20672.raw RAW_FILE_NAME=0018_XAV_PROTECT_HN_STL20672.raw SUBJECT_SAMPLE_FACTORS - STL40001 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40001; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=237.12606; RAW_FILE_NAME=0026_XAV_PROTECT_CN-STL40001.raw RAW_FILE_NAME=0026_XAV_PROTECT_CP-STL40001.raw RAW_FILE_NAME=0026_XAV_PROTECT_HP-STL40001.raw RAW_FILE_NAME=0001_XAV_PROTECT_HN_STL40001.raw SUBJECT_SAMPLE_FACTORS - STL40014 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40014; age=10; gender=M; race=More than one; INITIAL_TRT_C4=5ASA; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3157.241902; RAW_FILE_NAME=0075_XAV_PROTECT2_CN-STL40014.raw RAW_FILE_NAME=0075_XAV_PROTECT2_CP-STL40014.raw RAW_FILE_NAME=0075_XAV_PROTECT2_HP-STL40014.raw RAW_FILE_NAME=0075_XAV_PROTECT2_HN_STL40014.raw SUBJECT_SAMPLE_FACTORS - STL40017 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40017; age=12; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=85.34196607; RAW_FILE_NAME=0087_XAV_PROTECT2_CN-STL40017.raw RAW_FILE_NAME=0087_XAV_PROTECT2_CP-STL40017.raw RAW_FILE_NAME=0087_XAV_PROTECT2_HP-STL40017.raw RAW_FILE_NAME=0087_XAV_PROTECT2_HN_STL40017.raw SUBJECT_SAMPLE_FACTORS - STL40040 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40040; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1417.38207; RAW_FILE_NAME=0115_XAV_PROTECT2_CN-STL40040.raw RAW_FILE_NAME=0115_XAV_PROTECT2_CP-STL40040.raw RAW_FILE_NAME=0115_XAV_PROTECT2_HP-STL40040.raw RAW_FILE_NAME=0115_XAV_PROTECT2_HN_STL40040.raw SUBJECT_SAMPLE_FACTORS - STL40066 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40066; age=16; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=927.0145432; RAW_FILE_NAME=0104_XAV_PROTECT2_CN-STL40066.raw RAW_FILE_NAME=0104_XAV_PROTECT2_CP-STL40066.raw RAW_FILE_NAME=0104_XAV_PROTECT2_HP-STL40066.raw RAW_FILE_NAME=0104_XAV_PROTECT2_HN_STL40066.raw SUBJECT_SAMPLE_FACTORS - STL40177 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40177; age=10; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=370.8685744; RAW_FILE_NAME=0129_XAV_PROTECT2_CN-STL40177.raw RAW_FILE_NAME=0129_XAV_PROTECT2_CP-STL40177.raw RAW_FILE_NAME=0129_XAV_PROTECT2_HP-STL40177.raw RAW_FILE_NAME=0129_XAV_PROTECT2_HN_STL40177.raw SUBJECT_SAMPLE_FACTORS - STL40180 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40180; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=184.1935506; RAW_FILE_NAME=0105_XAV_PROTECT2_CN-STL40180.raw RAW_FILE_NAME=0105_XAV_PROTECT2_CP-STL40180.raw RAW_FILE_NAME=0105_XAV_PROTECT2_HP-STL40180.raw RAW_FILE_NAME=0105_XAV_PROTECT2_HN_STL40180.raw SUBJECT_SAMPLE_FACTORS - STL40229 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40229; age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1002.486494; RAW_FILE_NAME=0085_XAV_PROTECT2_CN-STL40229.raw RAW_FILE_NAME=0085_XAV_PROTECT2_CP-STL40229.raw RAW_FILE_NAME=0085_XAV_PROTECT2_HP-STL40229.raw RAW_FILE_NAME=0085_XAV_PROTECT2_HN_STL40229.raw SUBJECT_SAMPLE_FACTORS - STL40244 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40244; age=9; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1054.148623; RAW_FILE_NAME=0098_XAV_PROTECT2_CN-STL40244.raw RAW_FILE_NAME=0098_XAV_PROTECT2_CP-STL40244.raw RAW_FILE_NAME=0098_XAV_PROTECT2_HP-STL40244.raw RAW_FILE_NAME=0098_XAV_PROTECT2_HN_STL40244.raw SUBJECT_SAMPLE_FACTORS - STL40280 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40280; age=15; gender=M; race=Asian; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=2492.758542; RAW_FILE_NAME=0107_XAV_PROTECT2_CN-STL40280.raw RAW_FILE_NAME=0107_XAV_PROTECT2_CP-STL40280.raw RAW_FILE_NAME=0107_XAV_PROTECT2_HP-STL40280.raw RAW_FILE_NAME=0107_XAV_PROTECT2_HN_STL40280.raw SUBJECT_SAMPLE_FACTORS - STL40437 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40437; age=7; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=4707.178386; RAW_FILE_NAME=0106_XAV_PROTECT2_CN-STL40437.raw RAW_FILE_NAME=0106_XAV_PROTECT2_CP-STL40437.raw RAW_FILE_NAME=0106_XAV_PROTECT2_HP-STL40437.raw RAW_FILE_NAME=0106_XAV_PROTECT2_HN_STL40437.raw SUBJECT_SAMPLE_FACTORS - STL40455 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=40455; age=10; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=569.944488; RAW_FILE_NAME=0040_XAV_PROTECT_CN-STL40455.raw RAW_FILE_NAME=0040_XAV_PROTECT_CP-STL40455.raw RAW_FILE_NAME=0040_XAV_PROTECT_HP-STL40455.raw RAW_FILE_NAME=0015_XAV_PROTECT_HN_STL40455.raw SUBJECT_SAMPLE_FACTORS - STL40487 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40487; age=15; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=124.3773939; RAW_FILE_NAME=0114_XAV_PROTECT2_CN-STL40487.raw RAW_FILE_NAME=0114_XAV_PROTECT2_CP-STL40487.raw RAW_FILE_NAME=0114_XAV_PROTECT2_HP-STL40487.raw RAW_FILE_NAME=0114_XAV_PROTECT2_HN_STL40487.raw SUBJECT_SAMPLE_FACTORS - STL40511 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40511; age=17; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=495.8730871; RAW_FILE_NAME=0067_XAV_PROTECT2_CN-STL40511.raw RAW_FILE_NAME=0067_XAV_PROTECT2_CP-STL40511.raw RAW_FILE_NAME=0067_XAV_PROTECT2_HP-STL40511.raw RAW_FILE_NAME=0067_XAV_PROTECT2_HN_STL40511.raw SUBJECT_SAMPLE_FACTORS - STL40521 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40521; age=4; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=143.2772418; RAW_FILE_NAME=0071_XAV_PROTECT2_CN-STL40521.raw RAW_FILE_NAME=0071_XAV_PROTECT2_CP-STL40521.raw RAW_FILE_NAME=0071_XAV_PROTECT2_HP-STL40521.raw RAW_FILE_NAME=0071_XAV_PROTECT2_HN_STL40521.raw SUBJECT_SAMPLE_FACTORS - STL40535 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40535; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=3129.120631; RAW_FILE_NAME=0049_XAV_PROTECT_CN-STL40535.raw RAW_FILE_NAME=0049_XAV_PROTECT_CP-STL40535.raw RAW_FILE_NAME=0049_XAV_PROTECT_HP-STL40535.raw RAW_FILE_NAME=0024_XAV_PROTECT_HN_STL40535.raw SUBJECT_SAMPLE_FACTORS - STL40539 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40539; age=16; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=5739.897308; RAW_FILE_NAME=0111_XAV_PROTECT2_CN-STL40539.raw RAW_FILE_NAME=0111_XAV_PROTECT2_CP-STL40539.raw RAW_FILE_NAME=0111_XAV_PROTECT2_HP-STL40539.raw RAW_FILE_NAME=0111_XAV_PROTECT2_HN_STL40539.raw SUBJECT_SAMPLE_FACTORS - STL40554 collectionWeek:12 | PUCAI_C3_WKall:mild plasma_sample_names=40554; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=82.38900608; RAW_FILE_NAME=0102_XAV_PROTECT2_CN-STL40554.raw RAW_FILE_NAME=0102_XAV_PROTECT2_CP-STL40554.raw RAW_FILE_NAME=0102_XAV_PROTECT2_HP-STL40554.raw RAW_FILE_NAME=0102_XAV_PROTECT2_HN_STL40554.raw SUBJECT_SAMPLE_FACTORS - STL40555 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40555; age=16; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=4475.57405; RAW_FILE_NAME=0073_XAV_PROTECT2_CN-STL40555.raw RAW_FILE_NAME=0073_XAV_PROTECT2_CP-STL40555.raw RAW_FILE_NAME=0073_XAV_PROTECT2_HP-STL40555.raw RAW_FILE_NAME=0073_XAV_PROTECT2_HN_STL40555.raw SUBJECT_SAMPLE_FACTORS - STL40571 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40571; age=8; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=801.8727263; RAW_FILE_NAME=0109_XAV_PROTECT2_CN-STL40571.raw RAW_FILE_NAME=0109_XAV_PROTECT2_CP-STL40571.raw RAW_FILE_NAME=0109_XAV_PROTECT2_HP-STL40571.raw RAW_FILE_NAME=0109_XAV_PROTECT2_HN_STL40571.raw SUBJECT_SAMPLE_FACTORS - STL40593 collectionWeek:12 | PUCAI_C3_WKall:mild plasma_sample_names=40593; age=12; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=111.6676861; RAW_FILE_NAME=0076_XAV_PROTECT2_CN-STL40593.raw RAW_FILE_NAME=0076_XAV_PROTECT2_CP-STL40593.raw RAW_FILE_NAME=0076_XAV_PROTECT2_HP-STL40593.raw RAW_FILE_NAME=0076_XAV_PROTECT2_HN_STL40593.raw SUBJECT_SAMPLE_FACTORS - STL40595 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40595; age=12; gender=F; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1496.14185; RAW_FILE_NAME=0103_XAV_PROTECT2_CN-STL40595.raw RAW_FILE_NAME=0103_XAV_PROTECT2_CP-STL40595.raw RAW_FILE_NAME=0103_XAV_PROTECT2_HP-STL40595.raw RAW_FILE_NAME=0103_XAV_PROTECT2_HN_STL40595.raw SUBJECT_SAMPLE_FACTORS - STL40626 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40626; age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=91.22837998; RAW_FILE_NAME=0069_XAV_PROTECT2_CN-STL40626.raw RAW_FILE_NAME=0069_XAV_PROTECT2_CP-STL40626.raw RAW_FILE_NAME=0069_XAV_PROTECT2_HP-STL40626.raw RAW_FILE_NAME=0069_XAV_PROTECT2_HN_STL40626.raw SUBJECT_SAMPLE_FACTORS - STL40635 collectionWeek:4 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=40635; age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=1877.621849; RAW_FILE_NAME=0035_XAV_PROTECT_CN-STL40635.raw RAW_FILE_NAME=0035_XAV_PROTECT_CP-STL40635.raw RAW_FILE_NAME=0035_XAV_PROTECT_HP-STL40635.raw RAW_FILE_NAME=0010_XAV_PROTECT_HN_STL40635.raw SUBJECT_SAMPLE_FACTORS - STL40673 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40673; age=16; gender=M; race=White; INITIAL_TRT_C4=5ASA; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=76.83240768; RAW_FILE_NAME=0037_XAV_PROTECT_CN-STL40673.raw RAW_FILE_NAME=0037_XAV_PROTECT_CP-STL40673.raw RAW_FILE_NAME=0037_XAV_PROTECT_HP-STL40673.raw RAW_FILE_NAME=0012_XAV_PROTECT_HN_STL40673.raw SUBJECT_SAMPLE_FACTORS - STL40691 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40691; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-Oral; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1150.125322; RAW_FILE_NAME=0092_XAV_PROTECT2_CN-STL40691.raw RAW_FILE_NAME=0092_XAV_PROTECT2_CP-STL40691.raw RAW_FILE_NAME=0092_XAV_PROTECT2_HP-STL40691.raw RAW_FILE_NAME=0092_XAV_PROTECT2_HN_STL40691.raw SUBJECT_SAMPLE_FACTORS - STL40701 collectionWeek:4 | PUCAI_C3_WKall:inactive plasma_sample_names=40701; age=15; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=340.6709657; RAW_FILE_NAME=0094_XAV_PROTECT2_CN-STL40701.raw RAW_FILE_NAME=0094_XAV_PROTECT2_CP-STL40701.raw RAW_FILE_NAME=0094_XAV_PROTECT2_HP-STL40701.raw RAW_FILE_NAME=0094_XAV_PROTECT2_HN_STL40701.raw SUBJECT_SAMPLE_FACTORS - STL40716 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40716; age=13; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=Yes; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=864.6346061; RAW_FILE_NAME=0091_XAV_PROTECT2_CN-STL40716.raw RAW_FILE_NAME=0091_XAV_PROTECT2_CP-STL40716.raw RAW_FILE_NAME=0091_XAV_PROTECT2_HP-STL40716.raw RAW_FILE_NAME=0091_XAV_PROTECT2_HN_STL40716.raw SUBJECT_SAMPLE_FACTORS - STL40720 collectionWeek:4 | PUCAI_C3_WKall:mild plasma_sample_names=40720; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=157.2624932; RAW_FILE_NAME=0044_XAV_PROTECT_CN-STL40720.raw RAW_FILE_NAME=0044_XAV_PROTECT_CP-STL40720.raw RAW_FILE_NAME=0044_XAV_PROTECT_HP-STL40720.raw RAW_FILE_NAME=0019_XAV_PROTECT_HN_STL40720.raw SUBJECT_SAMPLE_FACTORS - STL50160 collectionWeek:52 | PUCAI_C3_WKall:inactive plasma_sample_names=50160; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=52.06809824; RAW_FILE_NAME=0027_XAV_PROTECT_CN-STL50160.raw RAW_FILE_NAME=0027_XAV_PROTECT_CP-STL50160.raw RAW_FILE_NAME=0027_XAV_PROTECT_HP-STL50160.raw RAW_FILE_NAME=0002_XAV_PROTECT_HN_STL50160.raw SUBJECT_SAMPLE_FACTORS - STL50315 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=50315; age=11; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=1352.586976; RAW_FILE_NAME=0031_XAV_PROTECT_CN-STL50315.raw RAW_FILE_NAME=0031_XAV_PROTECT_CP-STL50315.raw RAW_FILE_NAME=0031_XAV_PROTECT_HP-STL50315.raw RAW_FILE_NAME=0006_XAV_PROTECT_HN_STL50315.raw SUBJECT_SAMPLE_FACTORS - STL50425 collectionWeek:52 | PUCAI_C3_WKall:moderate/severe plasma_sample_names=50425; age=14; gender=F; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=Colectomy; CALPROTECTIN_WKall=706.6857684; RAW_FILE_NAME=0034_XAV_PROTECT_CN-STL50425.raw RAW_FILE_NAME=0034_XAV_PROTECT_CP-STL50425.raw RAW_FILE_NAME=0034_XAV_PROTECT_HP-STL50425.raw RAW_FILE_NAME=0009_XAV_PROTECT_HN_STL50425.raw SUBJECT_SAMPLE_FACTORS - STL50520 collectionWeek:52 | PUCAI_C3_WKall:inactive plasma_sample_names=50520; age=14; gender=M; race=White; INITIAL_TRT_C4=CS-IV; antibiotics=No; COLECTOMY_WK52=No colectomy; CALPROTECTIN_WKall=196.6421795; RAW_FILE_NAME=0045_XAV_PROTECT_CN-STL50520.raw RAW_FILE_NAME=0045_XAV_PROTECT_CP-STL50520.raw RAW_FILE_NAME=0045_XAV_PROTECT_HP-STL50520.raw RAW_FILE_NAME=0020_XAV_PROTECT_HN_STL50520.raw #COLLECTION CO:COLLECTION_SUMMARY Pediatric UC patients (4-17 years of age) were recruited between July 2012 and CO:COLLECTION_SUMMARY April 2015 from 29 centers in the USA and Canada and monitored over the course CO:COLLECTION_SUMMARY of one year. Patients were treatment-naive at week 0 and received either CO:COLLECTION_SUMMARY 5-aminosalicylic acid (mesalamine) or oral/intravenous corticosteroids followed CO:COLLECTION_SUMMARY by mesalamine. Up to 4 samples were collected from each patient (week 0, 4, 12 CO:COLLECTION_SUMMARY and 52). In addition, metadata and clinical data were collected, including age, CO:COLLECTION_SUMMARY gender, ethnicity, treatment, Pediatric Ulcerative Colitis Activity Index CO:COLLECTION_SUMMARY (PUCAI), disease progression (colectomy and remission status) and fecal CO:COLLECTION_SUMMARY calprotectin (ELISA). Stool samples were frozen at -20 degrees at time of CO:COLLECTION_SUMMARY collection by study participants and transported back to the site via freezer CO:COLLECTION_SUMMARY gel packs and shipping containers to keep samples frozen during transport. Once CO:COLLECTION_SUMMARY at the site, samples were frozen at -80 degrees and batched-shipped with dry ice CO:COLLECTION_SUMMARY overnight to the biorepository. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Stool samples were homogenized in 10 μL of water per milligram stool sample SP:SAMPLEPREP_SUMMARY weight using a bead mill (TissueLyser II; Qiagen) and the aqueous homogenates SP:SAMPLEPREP_SUMMARY were aliquoted for metabolite profiling analyses. LC-MS samples were prepared SP:SAMPLEPREP_SUMMARY for four profiling methods as follows: HILIC-pos: Metabolites were extracted by SP:SAMPLEPREP_SUMMARY adding 90 μL of 74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic acid SP:SAMPLEPREP_SUMMARY containing stable isotope-labeled internal standards (valine-d8, Isotec; and SP:SAMPLEPREP_SUMMARY phenylalanine-d8, Cambridge Isotope Laboratories; Andover, MA) to a 10 μL SP:SAMPLEPREP_SUMMARY aliquot of stool homogenate or plasma. Samples were vortexed and then SP:SAMPLEPREP_SUMMARY centrifuged (10 min, 9,000 x g, 4°C) to pellet protein precipitates. SP:SAMPLEPREP_SUMMARY Supernatants were transferred to glass autosampler vials containing inserts for SP:SAMPLEPREP_SUMMARY LC-MS analysis. C8-pos: Lipids were extracted by adding 190 μL of isopropanol SP:SAMPLEPREP_SUMMARY containing 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal SP:SAMPLEPREP_SUMMARY standard (Avanti Polar Lipids; Alabaster, AL) to a 10 μL aliquot of stool SP:SAMPLEPREP_SUMMARY homogenate or plasma. Samples were vortexed and then centrifuged (10 min, 9,000 SP:SAMPLEPREP_SUMMARY x g, ambient temperature) to pellet protein precipitates. Supernatants were SP:SAMPLEPREP_SUMMARY transferred to glass autosampler vials containing inserts for LC-MS analysis. SP:SAMPLEPREP_SUMMARY HILIC-neg: Metabolites were extracted by adding 120 μL of 80% methanol SP:SAMPLEPREP_SUMMARY containing inosine-15N4, thymine-d4 and glycocholate-d4 internal standards SP:SAMPLEPREP_SUMMARY (Cambridge Isotope Laboratories; Andover, MA) to a 30 μL aliquot of stool SP:SAMPLEPREP_SUMMARY homogenate or plasma. Samples were vortexed and then centrifuged (10 min, 9,000 SP:SAMPLEPREP_SUMMARY x g, 4°C) to pellet protein precipitates. Supernatants were transferred to SP:SAMPLEPREP_SUMMARY glass autosampler vials containing inserts for LC-MS analysis. C18-neg: SP:SAMPLEPREP_SUMMARY Metabolites were extracted by adding 90 μL of methanol containing PGE2-d4 as an SP:SAMPLEPREP_SUMMARY internal standard (Cayman Chemical Co.; Ann Arbor, MI) to a 30 μL aliquot of SP:SAMPLEPREP_SUMMARY stool homogenate or plasma. Samples were vortexed and then centrifuged (10 min, SP:SAMPLEPREP_SUMMARY 9,000 x g, 4°C) to pellet protein precipitates. Supernatants were transferred SP:SAMPLEPREP_SUMMARY to glass autosampler vials containing inserts for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters Atlantis HILIC (150 x 2 mm, 3 µm) CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT Isocratically with 5% mobile phase A for 1 minute followed by a linear gradient CH:FLOW_GRADIENT to 40% mobile phase B over 10 minutes CH:FLOW_RATE 250 µL/min CH:COLUMN_TEMPERATURE 30C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Raw data were processed using TraceFinder 3.3 software (Thermo Fisher MS:MS_COMMENTS Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon MS:MS_COMMENTS Tyne, UK). Metabolite identities were confirmed using authentic reference MS:MS_COMMENTS standards or reference samples. MS:MS_RESULTS_FILE ST002471_AN004033_Results.txt UNITS:Abundance Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundance MS_METABOLITE_DATA_START Samples STL40001 STL50160 STL20014 STL10240 STL10562 STL50315 STL20316 STL11021 STL50425 STL40635 STL10896 STL40673 STL20497 STL20112 STL40455 STL10793 STL10956 STL20672 STL40720 STL50520 STL10191 STL20117 STL10877 STL40535 STL20481 STL40511 STL11080 STL40626 STL20539 STL40521 STL10860 STL40555 STL20522 STL40014 STL40593 STL20185 STL10458 STL11073 STL20276 STL10575 STL11057 STL11122 STL20136 STL40229 STL20378 STL40017 STL20644 STL20654 STL20630 STL40716 STL40691 STL20653 STL40701 STL20648 STL10603 STL20292 STL40244 STL10762 STL20184 STL11041 STL40554 STL40595 STL40066 STL40180 STL40437 STL40280 STL20461 STL40571 STL10915 STL40539 STL10884 STL11089 STL40487 STL40040 STL10705 STL10836 STL10590 STL10279 STL10263 STL20631 STL10811 STL11040 STL10126 STL10405 STL10177 STL10022 STL10180 STL40177 STL10037 STL10323 STL10504 Factors collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:52 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:52 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:52 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:52 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:12 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:4 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:12 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:4 | PUCAI_C3_WKall:inactive collectionWeek:0 | PUCAI_C3_WKall:moderate/severe collectionWeek:0 | PUCAI_C3_WKall:mild collectionWeek:0 | PUCAI_C3_WKall:moderate/severe Phenylalanine-d8 [iSTD] 172506 182841 185194 314402 222039 271421 183825 403902 389201 326290 177339 234741 241743 193286 222440 197768 169467 233265 198805 219595 412545 248634 241812 199937 189197 450523 284911 323065 369289 327667 348322 369708 293102 330263 250791 620901 409361 419466 196054 267506 398277 638753 273562 424444 214714 278394 454479 344804 644381 269103 348389 254565 302803 287406 509384 289700 253834 236394 353317 387493 233908 230942 300818 207264 321899 382066 307842 347407 519111 285809 265390 468828 285184 463423 487281 3767182 399889 321133 350470 322622 231130 438023 285398 826227 406998 271679 320347 312414 367719 642653 479536 Valine-d8 [iSTD] 44705 52390 52021 77405 60952 68324 50198 110544 106378 86395 48989 69019 66749 51972 58792 47898 44962 67411 55228 62909 116525 69760 59404 48177 46517 134481 70117 89758 101378 89151 96455 101390 84911 75644 69192 173401 108514 107795 48418 59237 97773 173643 77023 120464 58650 82170 147160 92627 173053 75568 105586 69770 91617 79215 144640 83910 75728 65996 96265 117754 71015 60840 82280 53112 81394 102814 90225 96174 158057 74505 59964 125566 85652 124737 124886 942299 118482 82674 78694 86335 59603 122746 69200 233462 109756 64959 87324 86871 95099 183920 124868 1-Methylguanine 1493575 1312761 464329 508706 3515 302715 39212 40714 168184 1641442 1938603 1415001 993564 933803 503050 727737 245186 1711853 837970 1080416 318861 2505155 1008025 219492 559211 967443 1939659 2126977 1657718 3034550 882229 14441063 431848 449279 1428760 48609 53170 52234 412062 114459 138125 2998862 890850 85690 520464 23942 1091420 786090 283357 287037 529907 548016 173343 194070 6639299 97865 67847 8082 743348 672640 451267 52658 156921 74567 457667 743241 70040894 148874 22434 42274 507927 2560343 1458773 1931899 414892 1103765 701740 906821 43557 1-Methylguanosine 63 5971 1032 6443 26995 4900 8837 1885 4974 8444 3580 6306 2936 1740 8305 8746 693 3571 1455 7511 4299 14308 2191 442 1365 484 11867 1913 1787 11870 10079 8452 8802 34487 9464 2601 9710 10442 2430 4585 2712 4095 6389 50 3011 166 3548 4989 39547 11175 718 11761 2096 7382 3223 2627 1129 4231 25527 170741 2495 5579 9506 6455 12836 1178 6193 4078 6643 2621 15527 3180 6526 2328 22075 5204 6846 43072 1811 9802 11828 13284 231180 29064 1917 9833 9705 62919 8412 12631 1-Methylhistamine 227097 17882 72353 1180907 5428256 312944 1176784 5664969 359465 802757 357133 101780 250587 1855468 4279093 14540105 85297 490596 6084865 1615633 114319 133631 3327219 1393812 940559 4320031 1990513 600113 924470 256121 987108 2231536 84127 1884042 162542 1326278 452096 122180 400352 406298 271752 307388 1179488 13717560 165751 34933 216205 855254 621468 1051267 1074006 1749154 164747 711650 857855 1027558 596644 160038 2398926 820590 640377 590246 50986 697057 792151 2234063 424654 1004785 1373293 263235 967548 996780 168209 776124 126608 210287 668225 415913 323635 38029 137642 439606 1283866 2963290 289492 1126345 172144 318426 436489 114797 2304042 Aminoisobutyric acid 460131 1133468 11729973 3459482 1100415 2507351 1752614 2592894 4590170 4236637 10706826 4104202 528663 1656074 2392719 13764063 3923717 436258 954322 380938 2623897 4402180 242920 7008195 1807226 1421024 2372865 3067080 103829 121972 3945296 583759 3518119 3824897 194842 363321 264007 4778608 622530 898892 2347096 641002 652425 1803560 5677225 4584892 182165 11779083 1337508 160744 36909 731639 311157 178540 16846675 5173876 476287 3839355 5065343 13686217 5395612 4213493 76311 1978052 4594538 8019492 3048483 1877861 1830118 164192 1763746 5248229 6739513 394994 1344939 6590460 432230 118950 701582 807478 3199160 Deoxyadenosine 1545 957 2573 122167 604 4303 2891 10788 51 202 6208 1518 4758 20564 7218 1574 1282 3750 962 1386 6545 8302 1917 23757 20454 5047 314 3893 4822 2501 5373 15936 6682 11189 14367 5063 13229 2142 5110 2307 60671 40206 2862 7204 5282 42499 8256 16853 223383 233 14353 17371 2064 20729 3848 13364 2570 5227 2225 1034 2583 16833 1931 4970 2847 14724 2438 11319 14227 10465 8801 16564 21951 20982 1792 5 5493 14519 61391 23067 5085 5088 6234 3070 43493 8789 2239 2331 887 758930 14566 3-Methylhistidine 3574 4334 12702 26305 6323 4152 13097 8290 2721 92238 11597 2302 70838 182157 19823 29569 297 1693 8869 53192 5636 1049 147652 56728 35007 12541 10656 38170 7178 4631 22568 147042 2115 33785 3205 11522 5114 11807 2756 1464 4983 23022 70535 14463 6744 458 21164 38584 19577 11634 185537 30587 14566 6230 17783 34759 33469 1455 49978 13965 31213 5874 7917 104749 25482 10078 54365 8002 26451 16627 3306 8629 11334 17444 4475 20306 2935 4609 24956 1853 108739 2737 23391 2597 2328 331 449 13152 38701 15723 3-Methylxanthine 101817 109780 89906 3790 33905 3875 122960 9928 34108 38000 31998 84116 51740 108126 48479 21312 367 3836 18045 7331 80603 52996 34508 63789 67952 63826 22258 65072 26402 101918 64231 60122 224065 6078 36559 109063 76482 15895 93319 6288 15321 31091 35790 67639 87795 164831 59684 51196 96989 71013 86012 191285 111115 53037 21896 73450 38052 1880 209344 2448 109758 10848 48432 95953 27279 29457 64524 262054 114821 57430 31053 160795 20264 74118 25262 4667 52442 63323 14225 62564 68219 19347 21312 5160 55807 105911 72861 38332 2756 5278 13444 4-Acetamidobutanoic acid 8889 29656 12945 6581 1525 2871 5669 1671 18993 13948 2231 30976 12397 11863 8605 5177 2525 21969 17140 21429 7672 18710 4406 17485 8560 5265 2307 10597 39733 30797 8698 69586 40261 9897 5405 8891 16832 2849 93145 76083 3566 1867 6279 6929 172119 16648 20005 5833 3338 9339 9034 14026 8685 12111 6698 11135 8833 6653 119403 3144 27827 34441 36947 10683 6357 40494 14083 16876 19199 6238 6220 5109 43578 12782 2585 675 31586 7027 11531 13354 37446 10865 13831 133273 10908 18640 15631 20399 4291 6436 6631 4-Guanidinobutanoic acid 9856 52378 9006 14054 2461 5470 3792 2609 697 4060 7244 3088 11974 12832 5019 6717 3574 1241 11351 4259 9026 33418 2805 2845 6920 7875 6569 13498 22535 12509 3682 31016 3070 20677 3661 19813 8026 6020 77191 1815 3223 3048 11222 4402 1934 22045 20967 7172 4512 12340 5293 9508 2327 9293 10823 16159 4814 2302 28051 18534 1911 2574 22222 10141 9707 5512 18352 9781 14796 20795 14745 8392 2550 12378 10029 227 12971 10787 6278 3083 22991 3636 12055 10974 10694 7566 2025 2646 5074 3191 10640 4-Pyridoxic acid 74635 205328 122484 9530 39187 55050 155248 13155 22727 64752 116946 477447 308150 180440 65853 17593 4140 139301 95665 120582 48036 130951 41972 120022 173883 58057 17429 193924 130895 223427 98192 109331 193149 240195 157324 51634 58512 5778 64639 65005 9158 9891 252297 165115 97941 159058 138846 80368 68779 90419 106482 81964 144002 483818 9677 95279 98833 44602 66879 25787 95987 266461 164419 240853 20869 64017 240416 166267 94093 32966 11497 43475 165923 54675 40602 50851 74070 62553 51789 117177 85800 79345 12891 123685 99333 22644 311733 279504 15739 3452 25504 5-Acetylamino-6-amino-3-methyluracil 3203 2429 3582 2029 6008 3153 159 1247 359 2387 3188 1216 3092 626 54 40664 24380 12865 30916 3041 367 99 4923 1634 7211 1069 5952 2207 155 12 15671 15793 1077 16435 10545 57 21 2232 4927 14031 1635 717 2243 1646 20367 3008 132 6029 2399 4736 6582 74 3736 4027 521 6987 1913 52 2224 20089 10018 1394 439 17750 10607 880 313 373 2263 134 13232 10846 61 1676 4410 904 3078 Dihydrocholesterol 21847 2899 21828 25639 47573 42216 59601 77203 26898 44542 25952 2470 2441 2318 8196 73945 46526 7331 1284 89407 29 2217 9047 3269 5040 4522 2266 678 295 14135 3537 40439 1135 114 1002 818 38791 30994 12383 260 57603 4167 9664 1519 3009 18875 45339 4860 946 5206 799 2743 2694 3960 2775 7621 5159 785 2178 6861 1134 609 1593 4535 55884 7411 307 1108 5340 2498 5460 3363 2063 5-Amino-levulinic acid 8425661 971625 2079214 2791831 1390234 2166566 6898781 1022309 2246099 4826663 739480 1247773 2632104 1277285 3567511 586124 552477 855635 1263783 2181684 690248 1411675 1078821 230327 599665 10675769 1276999 10214169 1354254 1665798 1778525 2636930 936491 2926673 1060618 14277597 1002620 2899511 1740064 472930 963640 877375 1449344 48844032 2203368 463374 1084638 19518040 1306751 21225442 1621576 2793785 1419010 8952778 1118620 2648268 808597 660337 5451749 43779704 638584 634261 847774 704920 5117681 10621189 6410410 3971446 5692284 712699 1525262 829993 1337230 1154015 6860225 57749907 747834 1429115 1281471 743983 225902 1715364 31718619 2636133 2439770 600009 1234476 983298 12426055 3040442 17889972 5-hydroxytryptophan 1152 308 1053 20379 1141 8426 3391 10199 711 1966 6508 1385 715 4039 6074 11869 1153 158 2059 348 1124 379 4366 8764 5187 4131 15176 1954 749 695 4840 1282 2665 12031 2843 508 8289 11224 700 959 14467 7286 1803 1207 796 3636 582 4127 2355 382 2016 6964 3380 7230 15352 2186 4042 3077 164 5911 951 3661 1074 643 15406 5455 858 9881 6234 8352 33442 6619 1955 4467 6453 251 4183 5068 10667 2662 1734 634 10355 882 6913 7894 626 1818 4854 6792 27481 5-Methylcytosine 10989 146 695 1532 9 234 193 45 216 2744 3798 3702 2781 2410 3583 308 6 12728 92 833 168 219 12 123 4604 196 3128 4160 2351 126 110 288 426 205 1671 1081 239 131 41 547 547 2765 12643 4140 1808 289 698 679 1848 1298 1869 1220 2690 588 3782 1526 129 3933 15 4 63 92 1387 1089 14467 3254 3023 4086 882 448 615 1380 1286 351 177 457 707 591 1702 1863 1318 2151 893 3009 101 98 488 477 3485 7-Methylguanine 198667 208572 153401 51714 80899 45436 288525 90940 50935 137488 336426 374083 411443 373910 174716 109069 10169 36811 16311 72978 126389 288086 170206 250115 233775 216626 103928 222351 335401 417196 25763 318122 306878 436330 322130 254857 405529 113368 183321 23581 106918 112043 317485 232277 105069 255240 303704 221513 189310 233339 234879 257627 61432 230278 98973 262149 139303 39611 527998 162168 337334 195958 289136 199749 227165 375439 316532 248018 291690 104214 175759 184707 55810 289098 244272 3517 290192 231641 252981 257736 329350 206032 192225 693101 308650 136119 300305 319343 152004 121151 173953 7-Methylxanthine 6014 5933 40822 146 16236 15 25407 1956 1946 18001 4282 1699 23477 27953 7387 14753 16110 2304 4807 16590 25057 23359 2928 29069 9746 677 12633 7052 59145 9430 66516 101388 5061 41882 2009 190 3952 293 1953 69116 7247 37447 11315 19906 136350 104655 30947 3373 4262 51483 7959 6272 65916 27096 5991 8590 21229 8884 18449 158511 34544 2325 696 76744 57980 1300 3797 116550 23835 12062 12628 11130 3258 53351 24634 74335 24 59 Guanosine 2193 25518 17397 16000 8388 49385 27379 48735 35896 54651 15726 24397 4675 38313 83124 17000 1235 5163 5649 10055 73699 99523 47928 23548 45365 11309 72381 13828 49532 280365 30788 194840 12604 395085 23924 4953 68909 169101 17830 31417 23774 100232 308494 6942 71360 26813 15273 355619 17101 22891 60436 54942 32761 101840 79297 11401 63417 1229780 165077 18461 44205 622396 44546 85476 20865 11127 23936 31611 7993 65830 110515 21808 37325 114626 187 25064 146333 331141 18756 25807 173206 118785 80719 160153 40014 47185 75173 331171 590865 67289 Acetaminophen 2659 10198 2340 1523 2023 2227 1275 1889 14151 1424 1509 2823 3348 2680 1506 1091 2224 6242 6841 4647 1102 3275 1962 4783 2827 120644 171231 1048 964 2078 1336 485 1626 1546 387 28714 1662 2025 14806 16914 541901 1416 474242 34666 501 6387 12964 895 1794 59085 801 2729 6022 2777 1885 2391 2220 945 1609 1205 2290 83982 1887 1446 924 1233 938 6616 8282 197 1133 953 8659 1636 2448 133600 29945 709 250941 1063 4234 484 1141 1870 1220 608 5584 4111 1867 1703 2214 N-Acetyl-D-galactosamine 342381 232653 242721 658157 1056334 773948 649838 135592 721376 1023928 446903 200292 219895 390375 280862 831658 112903 202644 133641 480196 308025 405662 335586 190330 243138 496373 519033 513365 122278 340410 162802 269407 342760 2234349 554720 21804 1431043 249133 99307 270144 688609 1449871 300161 127346 253265 189980 184023 398245 598580 523505 259140 671211 188097 919623 368863 116795 209973 502667 213018 194321 67478 280970 300181 158163 516272 381629 354605 864583 555087 201864 845574 810887 379305 704534 69309 236 496956 1075587 543034 318504 172641 581595 444977 63232 1556134 760090 224594 105042 436646 510854 196102 Acisoga 9151 10943 8488 21111 22781 20968 9961 59741 5677 66409 8069 8805 10936 24748 13749 13729 7119 21620 18353 21611 48420 18108 28421 25052 23304 26819 28893 22439 20832 42877 145577 233855 16579 37584 25298 100518 37260 29966 13649 16553 66064 59187 19471 16399 9554 6179 37869 23821 37729 29074 10024 24736 13275 18382 41312 33338 13314 7755 1570057 21470 84006 21165 10362 12934 23338 43885 9827 24830 31361 30614 75199 12819 11382 30698 53872 39094 11392 19431 9830 15064 7838 15466 459361 38742 20690 16434 16531 31285 130185 24848 Adenosine 6760 5419 5995 9324 3770 2818 14349 4323 2055 8394 15691 10438 13061 32820 23811 4402 1712 5996 4274 2770 30555 36404 20340 49364 71803 6659 7700 9296 14588 13899 13688 78326 18565 7086 38330 5765 28376 61047 4245 6727 16258 52980 30001 2689 5008 76448 29509 8640 58042 3293 9318 36424 5270 20066 22104 11426 9616 44895 103441 3430 5835 11864 50843 46970 15429 39236 10671 10166 12698 21703 17391 54755 35896 31193 6636 179 4652 34662 31378 33938 17299 63907 34695 7063 40361 28975 17901 13521 1880 6109632 29904 Dimethylarginine 99134749 20864206 18002956 5779838 42184761 7866414 25864787 7020741 354891 1305284 4584948 28301466 76902960 595184 405931 2339595 943913 13048016 10622568 2453383 31465614 48640309 5357210 2296644 5122026 4984646 32589367 1659167 82225718 1729850 99722580 5191649 55920775 1221574 744748 69162021 51831642 6579368 26889476 4839275 1431027 8702821 18591443 79060118 7710972 13478684 4351305 470615 8993451 57845054 2413752 2443361 6599423 57799806 87150939 2579414 2821446 1729465 10075848 46712190 16072220 4406231 16652477 47230218 39858420 91906212 54215358 1237239 32211008 56718572 325973391 28197803 14091710 42691283 1632266 2722411 4322014 118490817 166998339 19965684 9061739 1469559 911072 87950807 33600902 80339730 Agmatine 1382 2822 3433 11407 8651 3752 843 10519 30 387 231033 10657 1325 1053 41942 771 349 235 190 297 689 5134 8768 107 120 1610 285 959 1730 7541 1608 20791 2067 162248 2664 4200016 17040 15455 3469 958 58498 24835 1095 797 755 1377 6038 371 822 548 4453 1745 1732 1890 565 984 262 13942 15327 1506 1460 889 83 1373 1445 16625 4814 532 4691 2311 3789 846 1543 6616 21269 60 7359 656120 1884 5400 4910 209649 1342 11707 8674 519 928 65644 1355 108685 Ala-Ala 5649 20920 16643 50277 3048 11118 32129 1966 11176 14694 6316 5086 48367 27216 34826 92594 589 7217 18421 14735 9326 8859 72407 20999 20680 52139 100609 18690 25607 24905 27838 18594 4114 25618 27096 30477 120401 33361 6533 2692 57154 28434 21865 3623 39464 3320 9890 32071 42930 7555 56839 43343 12340 35122 53917 58264 16803 8039 41130 6567 8744 25668 20534 13575 54964 18035 76323 13912 22940 44047 68742 42816 15945 47515 34994 26976 5259 74619 35107 17851 14333 6437 118293 1047 18864 28391 2067 7867 9707 157896 70752 Alanine 28171 93037 46631 197166 250425 189008 95285 82024 71800 62283 128350 80083 110379 46947 29387 150897 97717 49556 18779 74915 33383 79180 59001 35967 33656 101943 145867 45083 88900 105358 111365 152052 75677 330999 93431 199688 131763 150459 62398 50181 192461 77876 58806 93411 87347 87470 46556 79399 157911 72728 36080 81047 55477 49781 300148 97265 47962 140889 70071 140497 24025 65424 99183 49848 160247 68900 104572 70296 149763 208441 175701 131948 58731 100890 278441 5061 195341 77162 171532 29477 111208 123058 304834 79247 56170 129552 74259 90989 321783 74322 284369 sn-Glycero-3-phosphocholine 12689 268 718 20286 421 29986 1558 3608 1211 30534 1151 773 1990 42060 35343 105 706 2235 527 9953 327 17596 1673 7383 11693 17642 1241 4462 1862 1362 2819 14400 12959 1677 17321 37615 54489 2363 1405 5313 2112 3975 22439 1306 599 1712 19656 6619 1890 3111 2074 16455 9048 5638 789 1180 2321 1801 85358 3436 7007 19 1064 5829 6648 545 7371 8196 11593 12580 76242 727 24464 3871 3774 3201 142475 5554 570 172 31415 66950 27014 8497 4101 11100 9422 126606 32293 Anserine 1902 884 6768 277 985 464 6626 80 1426 10711 1640 567 15038 387530 16753 10861 217 1083 2159 5938 23223 2973 1949 5219 160 248241 9160 854 1285 4230 99 1487 9592 95 4256 757 195 1002 6095 11239 10990 8460 16772 37908 84563 79796 6942 1886 3557 46685 14629 11248 201 27354 8355 2999 13003 76 7612 83139 12345 18256 19293 48997 5387 2568 15794 3678 78 2200 1485 13388 7722 12122 241 97 2589 613 112 561 1335 6940 Arginine 38210 622405 330584 943620 159813 830258 252421 222317 170349 549358 226821 70024 136143 117574 171069 668707 65042 56175 29292 75154 98526 347452 575315 131759 219197 346623 461925 342280 418712 667674 453738 935227 217109 2237447 192802 2303123 967100 1624547 48118 25604 778619 527008 197474 93935 37819 106592 625541 320493 799697 113638 193642 116974 116671 559242 748085 133015 62048 746424 1678458 4374304 485004 77353 40789 102053 246838 64040 419902 254062 774537 935440 1560500 239073 344537 1391456 8704383 1184405 253825 935945 2275936 384658 331640 250125 1446026 4699548 1644637 105089 166258 219974 4525488 3144878 1221508 Asparagine 2568 43166 16232 8260 5892 45971 9894 8564 6199 90191 1284 2717 3639 18047 2180 35461 13484 3791 1061 4157 2491 43545 15558 4251 7765 1541 59170 5970 88 30800 16230 13051 1830 423995 4209 31833 39614 107894 2460 1439 33693 52965 55706 10548 41707 47133 11177 15999 63293 9173 16164 8312 20611 8709 141478 46679 19976 20049 60033 402962 10687 1375 133410 43244 34230 7255 5649 2897 825 13814 97797 52548 7822 60338 512948 1402 62980 120898 11544 13 12667 15545 217510 6963 39853 3635 6064 1295378 95631 171833 Aspartic acid 11885 36324 40845 45083 5726 72645 15594 48029 104319 91601 5903 16161 55077 87433 46137 69410 2145 24529 33365 131194 41252 70815 33124 11110 15541 20971 59122 58068 23582 56098 106809 92103 18983 177436 16224 67135 35310 133202 77449 22778 95435 91086 31902 49949 22979 56595 53847 44641 70154 85688 45321 24871 29936 24662 165942 28245 21730 21950 88863 226382 39032 26373 23627 17349 60122 77162 68645 43715 55740 41116 163277 48292 35686 31927 170480 40856 71434 76074 17902 20615 10094 146269 114846 35374 67332 80373 50118 504727 56571 200243 Atenolol 63679 26585 21149 473 29 80 11756 7240 20048 554 3227 7558 34904 33943 93301 1245 1290 3842 33098 188060 4548 949 4938 1346 2403 731777 4176 87347 1665 345 617 4006 36 2120 5 478 545 4501 6439 68768 8912 188098 840 7141 33042 3655 114222 10321 8558 9087 135717 9757 1491 587 1879 19473 1746 729 2106 15 1756 566092 76553 1259 787 10003 100784 6068 14873 969 326740 160 28635 8204 2464 1178 1564 5229 361046 37314 2785 2061 1257 15 60 beta-Alanine 3312856 1694565 7497960 4995267 4756501 3807427 2656892 3293568 1631269 3392667 3594025 1797734 3391793 5871497 3443654 10514077 2041609 1466995 1615879 1716185 1351240 1516608 1993966 1361514 1106898 5518046 6654775 5916062 6475308 14236791 3428222 3618652 2307760 10433921 3083611 6207788 5744065 2979372 2161108 240138 9957965 2679011 2454098 2601802 15585226 1543516 1007929 3474508 7835531 3805988 3833741 2565226 7220103 3555415 15375323 794878 10653833 826119 5458108 4777155 621050 5163276 477690 2015643 5971657 6061145 3159000 5853068 18457933 13708675 7011996 11538434 1732978 7891545 7451820 14545965 3743987 2643341 4185998 901741 21559044 360622 14300119 568068 1188794 3410689 308710 3457128 7784865 2375059 8816468 3-Guanidinopropanoic acid 167 1737 1351 500 443 1324 751 62 549 385 2233 7292 5589 1074 138 4678 3179 2862 99 2067 3699 2423 3624 461 2101 550 1410 1899 2041 23089 1796 2124 5234 1102 722 512 2276 2072 1124 2828 275 1102 2931 5451 8315 517 3145 1354 2081 1858 369 435 2107 5172 9575 2288 1395 1540 1876 3047 1004 2039 1239 707 4408 1413 6364 2728 2318 6564 6019 1299 2527 1825 1121 782 2141 4072 1465 6685 320 1902 5008 4085 940 863 1185 Betaine 310625 211682 176533 2000751 628849 638506 237380 1643769 1182329 624405 263469 219223 233086 245292 305216 531626 264972 277565 237576 213932 694238 246873 380174 177562 191524 460678 850223 412327 487542 356932 413852 558864 339475 1021348 306561 1834160 483082 1022873 220452 312405 566038 943021 314355 731304 287398 302948 601269 381284 965029 315176 431505 284479 302924 372968 647236 317885 277937 304220 702308 1040958 360185 237104 340683 244029 684361 702409 382641 404453 1755444 571193 653068 606570 373226 733825 1410225 1685898 497145 449762 725140 354878 247118 424226 1478189 1511620 751803 470833 313639 298956 883495 1282734 1255033 Bilirubin 740312 425431 634630 80353 45476 1880389 12954 720451 670472 439341 949417 43432 1127 496275 591201 519800 111812 459753 424793 43589 8360213 12684 1685758 121900 1508687 249688 73871 785000 193324 259148 728151 126117 1087714 1237840 1241863 202805 386118 340501 186123 487297 913915 1102422 973134 2480650 1567079 926616 48088 880106 55824 78816 148246 185577 592859 98470 3848 364136 876112 852441 1167367 581267 626 1501222 797233 588424 237 264283 14803 984378 391070 85733 79785 1779910 5271 221581 345710 80206 Biliverdin 134160 151635 191592 347782 212597 340925 434720 417532 332072 418753 468470 94163 139171 248373 121594 312942 92243 84370 20936 95118 278884 150802 143264 3556182 955109 128802 320326 282650 149495 208087 333809 481438 39448 63104 633087 247389 43261 227652 124235 134132 1102354 837940 88566 48121 69008 162725 102683 46722 345132 149871 183131 323584 20495 281964 108817 641594 85380 432507 27620 43875 844110 60886 230156 399761 155488 470064 189127 299247 1168 418339 247797 513543 1046982 5399356 103292 238381 834116 498636 389910 122478 125121 5205 654493 226141 140740 214564 1922756 248660 351136 Biotin 13160 45817 40776 69831 22954 39184 30845 3787 3053 5676 89985 85840 57625 4377 7733 33238 119827 8361 2187 4289 29611 96369 15519 5862 56342 35709 53041 34706 50436 69743 42208 71448 77231 397899 61632 1625876 45673 20799 73379 26227 38041 36833 21694 51237 38878 53212 14098 45084 11879 55556 3352 55983 10294 50723 16628 30386 42342 50355 87149 57531 22752 28820 31610 39958 47900 28580 36771 31510 179517 6533 79044 29995 42201 23435 34800 43265 7635 67731 60936 16873 77783 38499 68500 106223 61613 35373 31122 33792 20882 21292 262950 Cadaverine 74414 2702 4845 56700 554939 347 20951 211426 7924 323 95915 13807 3979 90714 31206 108226 2744 3899 18900 226 4600 1801 27634 24155 1243 264563 35407 205646 72063 2365 6363 19946 3102 46161 3418 869306 15354 1433 6138 516931 36574 391014 177630 321294 467 35733 4159 281753 411982 402912 14390 214905 1343 155746 679756 122482 17862 89676 309703 6735 14304 262046 68136 120322 7614 556170 3425 23943 319621 96833 191813 486854 6467 266626 2078 6135 1498 152991 1080 249345 118681 859899 8347 56292 298136 16076 7357 83466 129744 505465 Caffeine 438 24 21 167 154 801 268 314 240 618 1505 160 444 455 535 2699 5386 692 972 520 281 323 613 873 631 1223 1861 839 479 524 1475 815 1618 1467 1243 872 524 376 510 1232 91 563 477 2218 361 2109 1014 925 501 4398 389 446 1178 140 179 1527 258 617 40 1938 84 431 186 364 2227 2002 1173 247 9496 136 672 820 472 264 495 549 350 6556 1863 388 831 811 2286 1823 997 839 782 581 Carnitine 268265 164604 204483 3721104 468057 832898 924922 687289 1111752 1176261 263879 97908 157710 125557 3766185 801845 272593 123670 131698 191955 180297 47335 236339 38699 51227 1950150 1067376 394342 516369 624185 284827 838763 253391 9333062 198389 350254 388473 1411037 90968 201422 901259 765755 162028 1154562 317404 138074 161204 83634 729752 894515 597059 419267 129281 324460 718641 211390 116264 116973 1329929 3225280 99318 180366 228221 67172 536445 833000 78950 631651 699016 320879 1347755 372653 102994 621283 1888188 18465 164010 323262 1508978 126811 71926 172541 1115910 23358927 856887 585349 90168 97421 984048 1443534 2625436 CAR 2:0 54713 390 752 861298 1347 5429 1100 150503 9504 231477 1159 674 1300 5638 1558209 472043 632 921 10515 2372 9272 454 79248 1450 4878 556245 552813 5328 15202 1817 3730 2640 9235 10995252 4964 11292 4893 1030556 9025 2433 13080 51873 1538 66473 20299 6304 6461 7420 564821 21539 13454 17382 179 55691 5698 981 3045 14536 105236 2620642 1453 5844 419 1307 262017 33437 7489 66261 15972 156069 54804 67840 4180 89194 1045238 18607 1310 9103 804630 4764 76292 9541 1386 7260767 117615 43405 17169 14820 285143 818725 186094 CAR 3:0 3786 63 67 13206 436 13703 14062 240 322 298 96643 25163 870 129 99 54 1114 48510 19357 196 357 1212 32 601 1262 431977 234 5177 371 12216 3312 648 55 17870 72 99 332 33 16517 14394 936 114 38 5577 63 40 7975 83216 287 237 18 6652 3668 119 2728 398 7172 20 166 3938 36758 46005 70 540 707106 12217 2182 40 56 3777 13123 9109 CAR DC3:0;2Me 10347 1675 4537 36624 896 5841 7961 4331 8865 62351 2839 154002 20390 63 247 408952 4479 1844 6362 2388 18728 7713 67 1619 257 1903 549 1058 791659 1376 4192 4791 14117 14882 1676 529 7053 3824 14864 149990 62418 69 1797 19373 7454 17987 188552 9627 2456 509 1315 8070 60468 542 14625 897 24724 12259 4200 1094 3665 11756 5549 CAR 4:0 2148 110 31 32370 85 120 53867 187 39268 67 99 82 2428 419296 70553 204 629 27 1323 909 1102036 64748 57 460 479 123 167 887 2958753 566 238238 204 10521 1341 279 53 137242 61 180 875 2198 52183 14405 1192 55 3 3521 2 262 355 118 81957 243771 184 19 2 36388 21391 7 151882 38656 17002 747 214 5288 98797 9 326281 413 524 64 2310 759112 23427 5087 263 418 46779 64975 163358 CAR 4:0;OH 26236 54 11115 1364 1871 47957 13740 729 147787 13707 16 93312 53792 54 17552 214 33 1253 393 309310 278 11210 2784 20 1441 6800 37 5103 48806 3444 24478 107298 22058 1839 8923 825 1273 16203 14075 32 30132 21163 2611 1084 8715 35135 42908 CAR 5:0 766 3987 6146 4306 16966 45634 5825 270 65 1164 116 112889 8483 289 287 1681 183 125 797 990967 316 246030 450 4127 304 33 119 948 157 200724 56 50 947 532 8972 8090 1239 107 263 528 3327 95 373 51 54297 46298 6 8 44 7 2873 17901 72 108206 79699 1080 3 30 85 1879 13501 233 66 26 119415 120 26 66721 539171 11821 1471 100 94 18699 23143 168762 CAR DC5:0 970 3938 2090 341 987 1247 850 2035 5390 881 1458 3297 2088 3020 179 506 825 3651 2549 1736 1368 1090 1257 953 20742 3012 8360 7562 23984 3374 3475 4602 1673 2292 20981 6120 2900 9736 4698 2141 5080 5666 77606 2076 9496 14304 3406 3127 5480 5857 4393 1558 2612 20055 8767 9015 3726 114631 9223 378 1235 2009 778 637 21684 2670 11053 10725 1909 865 248 2761 6083 2884 294 3721 7972 2004 1531 1748 2618 168998 4550 4655 2650 1400 2187 12660 16283 CAR 14:0 678 869 1111 32184 72 268 3722 352 588 2989 501 52 1760 20246 16790 225 1999 85 2217 2535 2076 115585 11016 82 15 3215 107 515 15687 709 690 15968 30857 42 1157 312 11339 31029 270 1547 142 6643 1412 6828 4803 9041 2054 15276 3720 31179 16774 396 14620 16187 8 390 463 1451 6058 20030 245 66440 72490 474 3356 2638 104 16566 11288 29 4215 6835 267 35 54623 271 38201 17583 546 206 42154 25608 44538 CAR 16:0 8135 4873 54769 94880 22063 26003 61556 4259 8535 10596 7601 117 3943 11031 66253 71951 3539 233 26792 165 95 19 14346 39756 14336 159725 42212 14056 5676 76946 9626 4478 17209 47409 7356 15180 87086 185576 2701 64334 34976 21171 57230 83742 10883 31587 3441 73823 12787 35805 24503 46762 43137 75965 30278 66143 52785 7421 79573 121161 545 15975 9040 14226 43517 47914 3373 162394 178291 16067 58706 72423 4619 54351 61390 13532 27822 22456 40708 15133 12693 279028 4495 68376 94108 13511 4717 123806 136562 83401 CAR 18:0 24209 14693 54350 103479 56629 77442 109786 1909 8583 14863 22895 16646 21651 14537 48078 56873 5249 32012 53897 57398 792 13206 75700 23498 157745 35033 21205 13317 40034 36569 12437 70435 27088 14614 9202 39039 195644 3004 187118 47470 57574 22886 107149 93756 33887 7012 59577 8958 16686 29686 62404 40700 47761 24594 91087 101928 77111 73293 69452 6082 44143 30418 19548 39764 33800 6923 75393 106937 19235 39089 83087 30019 34596 50390 53971 33017 10478 36297 46775 72748 249072 2103 30492 81409 55940 90944 44255 138723 38210 CAR 18:1 10434 4670 23502 50305 5510 15569 39974 1152 158 5299 7746 2859 8882 8344 40446 51432 959 2670 18536 5185 184 13335 33181 17905 162518 34143 5513 2805 20927 8292 846 10634 20931 1147 4156 38886 97297 665 27824 29703 8433 39717 23913 5937 18394 1484 30517 7219 2321 16769 39648 16747 28569 31840 86600 36400 9776 42969 48739 700 13681 5005 17829 24592 18397 39 65618 107931 34759 47329 40518 7131 61919 45297 3103 12699 8631 30983 5311 9229 174789 88475 68381 14423 6927 100727 103787 56512 CAR 18:2 4314 1187 4791 12196 211 3785 263 3039 392 196 1828 9867 12482 207 3871 440 5386 10100 4821 51550 14983 175 17 2510 261 3274 6842 385 8537 21225 10 2787 2957 76 14739 8112 334 3389 5202 2058 1362 5222 9887 4605 6107 15678 16132 6268 142 5676 13578 897 601 5232 4211 4349 20609 29469 7541 7818 3257 538 7745 14321 44 2683 7147 651 41392 40982 17936 860 58 42066 17220 20612 CAR 20:0 9225 1113 2077 9024 21148 21891 27365 2591 7578 3015 1636 925 4031 10846 12202 30924 25471 62099 491 28746 4830 33475 6901 2687 1631 2749 12187 38136 8713 3335 2880 909 1153 39024 3339 61434 10040 26187 656 48849 19470 3349 1496 11638 2608 2234 6919 16021 3454 7389 2319 6466 13629 39042 35094 13049 1558 23650 10766 3868 6341 6843 1341 11644 5035 2789 4929 23842 6689 2228 5420 2975 24562 2695 830 6029 5444 39183 37948 30 1449 9597 5640 27926 3047 22284 2821 Carnosine 338 46 148308 130 40112 2133 15578 6720 18640 179 490 3412 7707 160506 1078 234 1485 44127 1064 1515 623 144844 1057 101 480 50 24996 17 77138 174 40961 1480 99603 531 141 154998 52313 124 803 179 164 39 10212 29474 8361 60 9084 134679 1045 1428 4162 5707 40306 920 45 192 78102 62 177 88 1047 34282 300853 1920 1129 44612 165985 102 69413 176764 1225 21522 24986 4397 6904 18 27 4829 558003 265878 Choline 355086 642531 358184 10564602 2811977 4039373 934750 4014894 3020187 3085329 1996964 359049 660681 424823 2282263 7123341 960505 725596 529780 300431 2947492 1295423 2221391 201591 392906 3208109 5712620 708688 1066098 311430 1968751 1720910 420755 10427473 291500 5953942 2932018 6566882 180067 242131 6360756 6078721 879555 1294077 585429 56007 417164 2882997 8789640 1861938 1032136 1607941 1798440 2674030 2281214 166391 561296 624291 3343082 5665172 140234 856971 722761 369022 6204784 1337893 536330 2149659 1407414 2360393 6790838 9707057 403143 1934043 8623006 14377 3606024 3424970 5291717 541361 1043433 534462 5948049 3528349 3786820 1850988 558022 503685 10678412 7375077 7687071 Citrulline 208788 550315 446663 1532361 723882 1250041 284363 473052 322222 357661 651875 533269 797199 549742 251228 1188743 242064 358409 156596 430880 97532 383611 357241 315735 319288 239382 1282531 279867 244604 678332 314710 781894 328145 1948431 123888 783422 354539 1421411 567474 274503 837296 601395 442851 139414 144039 563505 304768 487472 837235 62673 316945 396358 362477 332761 1160000 658604 445310 805269 152086 217876 346302 464193 646712 331867 987153 438862 442224 144482 169901 1639567 1860190 689264 300054 607720 604168 622866 561155 856455 212261 379405 331235 1538664 26365 97545 817944 731838 782238 2495043 643979 1844322 Creatine 20641 2267 6095 1045194 123184 290302 36086 1165790 40427 1048691 44109 2733 5195 59381 980271 1172313 5968 26544 20824 4418 569567 2652 302310 2443 6477 1302597 902111 90645 1223 190763 1866 71635 18635 2387656 3759 3397147 41844 909556 4822 19143 363095 556908 15051 1538786 10306 3248 229984 146759 2183590 741476 120494 8325 9607 874656 77280 1302 13274 19446 800015 1934325 22714 6812 6163 4967 1351856 1276561 8729 2739004 3629581 526132 499981 1549096 5498 377728 2774911 572 11981 1106635 1207853 42498 2195 6382 2501869 1112007 1932953 359465 5411 1355 1460493 2153108 2073937 Creatinine 90852 4090 3648 516128 48767 83228 90196 707164 58653 3374376 19114 4708 11762 479788 3524880 409801 5109 15696 28656 8324 2014801 6022 196480 4088 5782 2795487 630011 778248 4449 1269424 2962 552315 4975 2280275 2873 2886607 141283 441352 11287 215686 29530 1742576 193035 2886650 61589 3180 2589418 2226122 2293567 2662674 1853624 158853 2132630 1793632 17214 6605 16688 1393 12249501 1452360 1085499 4022 3984 13040 1958317 7282531 11543 5244925 5690981 204634 219940 1083318 6731 408688 1044951 4063 83640 329262 1493325 109559 3097 7163 1259643 25011612 1393654 1274004 4423 4437 1659680 374363 4078213 Cytosine 106217 5798 11840 1901 497 1951 22566 329 516 1943 982 9065 30841 13987 1796 3360 248 5096 29666 6074 2337 9118 1339 7315 5396 15318 1088 23784 41805 19071 9035 1764 9048 4911 8164 6645 11710 1503 16635 852 9111 5458 13489 8139 23704 4517 3599 9374 2360 2411 3773 11596 14781 3889 1029 6040 1006 908 19421 1736 12785 2465 4772 6991 12781 131842 12116 1440 3096 6224 2800 7090 14166 4930 1094 33676 2385 2922 1908 16939 66657 5153 2996 6264 6681 1594 5792 6315 151 4673 5422 N1,N12-Diacetylspermine 194718 11734 34830 1525247 58804 110457 163103 182459 32351 41670 91159 5764 366082 280162 228643 610496 290 14327 42326 20767 377183 219371 237964 713487 380290 467458 426304 576665 964757 52109 197497 4128 2945 263753 140599 625319 208648 460507 13480 208564 321479 215969 147547 385944 255697 7467 16798 458589 323320 180127 408448 738018 375284 1019659 683888 72427 70624 19710 665258 369864 394798 578608 120042 197491 606240 588770 199232 178484 244777 645989 1202616 726142 67656 576861 220603 155524 586302 253169 150347 838164 29704 2123059 101907 276178 670256 121057 679169 205238 173941 586285 Dimethylglycine 1683 1744 887 11573 1563 1593 631 1805 1470 1629 1916 807 1229 942 905 1758 1219 921 1210 778 1483 583 1388 859 653 3209 1989 1706 1731 1142 2193 3114 1155 3361 1159 4605 1458 5253 968 1237 2884 3148 893 1863 1055 1198 1986 2728 2883 2088 1665 1316 741 1504 3355 775 1107 1362 9462 3369 1205 956 1223 556 2490 2822 1042 2738 3874 2401 3012 2594 1619 2465 3914 1171 2191 1580 680 842 1066 1235 2023 4830 1476 2072 1144 684 1972 6928 2430 Ectoine 175 715 737 12 211 500 380 1382 167 11008 2151 1053 1245 4352 1876 1067 1117 842 1162 1036 1212 683 2398 807 1514 181 76 1800 1144 713 2039 7447 495 334 940 628 483 583 1241 1175 211 2954 3085 415 948 950 2861 6139 2357 2166 3016 952 291 549 2648 8824 5717 794 8706 336 5369 847 1912 2186 3475 2077 1905 1152 21376 1046 37 1923 6334 549 728 3590 4258 648 725 593 630 1378 128 2227 631 886 801 760 422 860 4233 gamma-Aminobutyric acid 24088844 871520 8350103 3146916 1145178 3265236 21360757 2007930 7132823 3843727 1328145 1423491 14777811 8969450 14733962 8439941 686410 1207736 7732948 1042559 3862321 43189034 4593283 5163159 4376639 282545453 4538877 29885576 29670045 24100261 12015655 7477815 2189773 110476979 2784520 102807194 29631771 1675075 3206165 3025241 5643463 2731472 13041938 10321994 3961296 1486970 805444 20375387 4846338 19205501 11503358 9691674 4995972 27545794 8772300 7761483 9136453 18200731 16103800 2895243 56824 12909141 1480898 5141372 27990438 86616002 23474662 170159625 11776614 22739398 8961064 14561737 4586475 12939981 7633741 1959796 5482044 14146710 17743371 6830152 14619783 3230803 8972260 1293902 3608211 47479963 21381701 2305296 1416051 4532891 51496946 Glutamic acid 183445 492071 352421 834035 570094 688093 335818 903557 674182 460730 414358 344089 622397 329068 154451 449911 172664 256065 194675 549384 172499 732320 370548 200645 258789 1091247 476758 395818 353732 717441 820234 841473 490596 1948638 587201 1884946 720836 615678 387179 332181 808458 644750 358498 1143028 464213 568292 489230 358524 460076 1039079 249609 586669 319651 307443 877944 501349 309435 536558 268675 874143 228971 374779 569897 236702 1445161 368941 720299 707918 708024 342104 642991 346684 465125 413773 1696214 18879 874748 456494 947377 299942 596601 672642 568742 851287 401664 320663 597291 495672 2853769 382752 2516492 Glutamine 109718 112031 144723 369347 98836 245232 96498 236820 24940 253353 41668 96097 248779 92824 39259 233525 39405 76585 48279 94178 73853 154804 78325 95858 87265 87117 557845 147834 86489 102363 115179 240641 80971 1026840 66904 1340336 131027 779669 78748 29418 309684 425832 116854 249459 97181 151688 141282 110808 458435 90520 114877 91601 204915 89890 704245 206691 138700 158473 298482 1487450 78257 92760 173993 108059 673012 229721 116704 116813 203851 303027 968210 269106 115489 295586 2332223 389236 49640 269599 491661 44727 70273 54940 830182 796934 157097 292944 89379 109859 2772434 818086 1680244 Glycine 2821 9247 5108 18522 14679 12351 7307 11719 7733 8330 9274 7829 13123 5118 2572 8905 5075 4717 1628 9295 9161 7729 1707 1970 2366 3376 12853 5475 3052 10142 9684 9645 6328 27434 6369 28957 9373 11155 6057 4232 9318 7623 5388 28274 7353 9524 5184 6198 5848 8326 2221 6009 4404 3082 13859 7525 4205 9109 8172 23243 1990 3671 8755 4124 10731 5857 9703 4537 18549 15299 14502 5320 5047 7400 23238 12545 4059 11589 2341 8149 8500 22792 11236 4950 6963 8641 10069 52348 5119 29902 Glycocholic acid 5067 24159 5716 8019 12680 904 4557 3798 5114 17698 11143 25269 10848 255 10830 2928 1158 2437 2588 174 24411 4019 3734 1933 6053 10630 6302 1578 2036 14104 18442 2030 12893 1153 3244 21770576 11362 873 13424 384 151 53818 48615 10991 3410 596 4202 13231 7955 5312 24209 490 68460 506 38756 5346 1068672 269 608 4502 133 4708 5179 13803 127071 34556 8067 1332 1760 9650 11087 48177 149127 135 1251 6465 5664 12803 24456 16063 16393313 55826 3087 4792 10577 9310191 1344 12164 Glycodeoxycholic acid 3699 19954 4208 76 39129 6102 18312 129 31559 39910 31064 464 405 3545 28055 8790 981 288 800 2259 21449 2990 2806 8280 202 5872 1165972 8224 6619 2946 11 155 1506 10539 15294 23482 2410 1356 9 878 31440 88902 545279 1 25468 10253 172 744 2877 4060 4198 173 239 3899 14244 12699 44071 1890 309 5661 41051 4859 79 1481720 32807 2441 2325 11246 1583237 85 646 Guanidoacetic acid 1536 687 290 1315 193 330 8226 1900 9924 70 444 1814 962 1558 28 56 5135 740 3226 1942 1096 3793 3217 911 2822 8460 2290 869 188 1749 1715 1138 1584 76 1735 698 7768 1268 110 975 1129 5087 279 49 976 17301 4537 25 1692 3015 1578 1582 3861 6735 2315 3543 1706 15170 973 3364 1765 212 4418 116307 6023 613 9998 34550 10939 guanine 4665868 11240340 19166664 186332389 6150200 45561266 45143598 36816728 9497233 13912124 12338545 29229538 66160684 47796526 37941443 28558800 1212971 6934366 8162730 4088886 38523431 47422141 16760169 13287215 17455867 22110340 14751361 27992075 74037643 53796557 33967937 54383876 19129664 286057797 77665820 58390930 64485586 33957875 28634386 12876882 88088124 58622904 58331218 22614165 9805402 43330545 16173581 28208635 113963327 4303522 34048832 35079906 13758028 62301921 45070582 119598347 8535628 34627975 136880210 283575032 7356484 52933671 92993974 13699040 19021881 122470634 7627134 44757576 18942698 9093787 36912120 35805336 22189164 23440274 78552007 2209335571 12584892 61962595 665519829 60479379 45140401 64243051 36372293 145661053 135326636 34623693 15419948 20098954 822786674 179753545 107519137 Histamine 42013 14915 13629 20288 420219 58666 66682 840514 62016 18936 26605 11850 13169 261660 126610 807915 2932 1294 31486 19783 6870 3243 212981 262155 127767 98832 303701 49894 70025 5317 172890 188351 42616 682223 110795 44412 31855 6449 25897 91510 64951 25601 39264 3195224 58572 7347 18695 39670 53400 47302 39987 57425 15363 47213 88513 32098 4649 5367 19566 11962 14914 145947 2326 38990 49792 152005 33468 36358 122413 13552 28901 39122 11204 183413 8875 81476 15596 53892 6576 44836 13471 25200 1273 24116 170088 74193 85484 38174 3584 475562 Histidine 15043 35954 23097 1245072 18939 122270 56947 246747 21197 100033 101550 12310 13522 97435 107756 502549 16610 16815 24076 114921 57429 75999 194524 26138 21381 14493 1037232 68992 39318 90093 61191 93012 36936 2182915 28276 611512 449650 749738 26864 80645 277519 173985 28943 7803 26224 31488 23399 102746 449611 56166 67566 80867 30220 119244 1753571 83960 56271 41298 32524 410525 34342 30009 80457 11206 950615 118105 48321 140004 43790 319118 680429 129861 29336 233513 1770134 170382 77457 304113 856367 63327 38293 20790 164155 532841 177317 266263 90171 100901 3049350 310902 1687408 L-Histidinol 1785 420 289 355 1565 20 1729 21 37 344 226 158 601 3003 16273 6723 33 1662 686 249 1750 422 1814 1361 445 11593 14 2958 8839 218 2348 170 621 1882 707 299 666 710 1542 459 1309 1003 3085 286 7 406 3678 14611 4334 542 6578 757 13821 1328 388 183 148 1396 523 5270 791 160 243 181 6661 507 5111 2904 5948 2888 14874 948 10057 48 921 445 684 1264 2807 312 336 2054 29 47552 1951 2077 652 1111 1215 999 Hydroxyproline 25559 2817 6445 8586 4022 6513 20330 3107 6784 14465 2200 3689 8050 3634 10200 1590 1681 2495 3682 6559 1930 4127 3022 571 1798 33434 3784 31354 3410 5105 5348 8248 2803 8876 2985 46022 2678 8734 4845 1304 2653 2427 4056 154362 6272 1331 3135 61254 3887 67628 5154 8001 4418 27765 2925 7946 2494 2047 16630 141181 1458 1818 2506 1661 16170 31436 19941 12086 16803 2026 4424 2221 3953 3170 21149 7 1797 3816 3364 2125 235 5043 103250 8545 7280 1644 3642 2831 38359 9318 57728 Hypoxanthine 1567103 1910017 2261826 13170604 581310 3835045 2775531 1476577 2301842 1307807 213079 3286129 6933262 2727375 2256633 4106903 67412 960369 1527891 3021431 1535678 4524626 2159482 1072778 1281399 783444 4934011 2933654 3542513 3872379 3412502 3570763 2601149 2946446 2402255 2917074 7903478 4894727 1319885 1448790 4152758 6358979 4203855 886412 1099997 4439061 1503900 3538302 5077107 3586378 2457416 4247956 2120625 5274040 1592812 1581351 650932 2104897 983096 6313734 1138430 3308443 3886797 2490216 2786948 5039029 811520 3400486 1833088 3096949 6030300 3885341 3699900 3048565 4425281 20254 3066715 6340116 6125017 2234898 4472773 1478161 3284905 1810294 5642677 5607810 3717636 3579463 9454369 1680239 3697216 Imidazolepropionic acid 598413656 161652785 382608269 81006741 72836878 28208234 350346355 15995903 86620629 603521383 548726469 114990508 308135669 9520694 70666405 193863325 86976801 135121619 80906554 88338661 101850485 262173950 115755821 389118331 397954453 172253666 144031793 946061162 650537450 716023617 1083157584 589393890 369933772 101176084 371681213 1380566 247053409 56196817 26543274 19428401 393272101 157918993 781184440 312689436 617335888 21989548 57478472 280256485 151269855 929744894 578103187 341305248 482119820 351437258 477212205 4804353 26503261 233093847 30729285 582493 185532377 133628488 3595123 592183121 243337725 1200897482 148934564 1973372 3125024 233590053 168247521 60216759 67953279 421646756 1159037 3200568 1445359524 200618893 59460438 17125918 328722193 87917167 389010485 8031512 75323422 284699652 291894973 10630037 41125204 18665284 38261433 Imidazoleacetic acid 2936 6639 4226 7379 7954 1502 3012 3908 655 1401 10087 10606 5151 8670 2898 4771 3646 9 598 1143 1316 4858 1449 5181 3694 799 11408 8695 4152 10112 8532 19214 7867 8021 15971 9234 2613 4953 6957 5673 3004 1878 2545 2802 16302 11175 3563 1657 1392 22416 12378 5024 1308 2310 26251 6130 10104 10564 9612 6044 4183 6144 8334 2584 6119 18856 3070 2965 7618 4664 8652 2631 7914 11314 6094 5715 3528 1387 4480 5285 3308 4981 7760 1012 10269 6507 4245 2446 2539 5983 Inosine 1649 11760 10299 13223 6931 43370 15297 48135 18633 55577 7345 32819 946 21959 146395 11574 140 6556 4983 14816 44717 142040 44177 16345 33432 6736 104050 9806 17531 148837 27678 127996 12261 211245 19783 10147 81247 140572 6404 74115 11277 45985 192243 12954 1929 51119 12478 33016 443184 26128 18408 76533 32025 37172 23258 14737 4427 48781 315844 166122 26882 35930 210983 34174 94886 14408 5423 28762 36306 8386 71159 59270 32469 17135 85642 8151 73605 112517 183049 15689 16490 56761 98132 245037 54005 29108 49337 66153 337642 83206 27420 Isoleucine 93524943 344908356 165560450 261084582 278246417 239923757 230117753 154775206 121129961 140893999 212123750 277214246 427635052 170840307 67351477 360586529 149421969 151502145 43233702 296339624 29976847 307225303 66805703 110403784 96222517 233892365 212136667 150753624 143139973 323635265 264796681 208646564 211854163 730942173 208800969 593212657 294669302 252460241 208686469 92526739 289400087 160533569 195063398 248524887 252623393 274679444 158331238 137241850 317650162 214374109 73927717 191471844 166501190 102337952 450046246 301117185 158371290 315388892 331991151 445708159 68607749 158357287 309107545 211985118 185022305 160603476 267762067 172328573 234241949 350776028 378252788 425589023 185307171 170973145 499432318 3039519864 240635560 138284607 233044136 83181505 262745735 255849741 564611654 133121601 101725400 234551737 272707821 335308735 562345600 142726080 554201677 Kynurenic acid 34186 12241 74715 1408 42909 14523 18199 2470 17074 10248 13099 44911 38501 66292 29915 10712 2363 45699 30003 83703 2144 6694 11884 39150 19168 21027 3433 14531 13550 21029 89184 17799 31008 63376 97804 2656 3910 5421 44807 7637 18035 10003 17696 31158 1920 2050 227468 14584 6214 29703 13857 23143 14031 15235 4475 22804 11854 30157 36673 18072 47767 76051 9994 11672 10480 31690 50822 54706 68829 7435 11300 35238 56125 21987 7824 29858 15302 14654 35161 8753 9140 40214 112738 82698 9104 17060 36209 7292 3488 18150 Leucine 126528619 402252213 212540408 623339997 481804757 610360214 311756862 349521236 270500475 290190540 457631042 332375151 504673203 223781432 202522864 867604082 296445198 199186233 68584400 355628777 51992077 373045117 261244512 162291507 156348009 445415207 638386925 215243578 224180983 419577838 371338699 436470859 285995360 1541137872 270346278 1122857926 532456604 767662164 266242479 194319484 756027061 381397971 271601210 408177588 312207128 351549365 210404702 297583953 719117483 304152556 165039926 286852140 228049062 238539562 1332062098 438803221 233234100 481044915 692662395 853586913 88780135 234895871 449134932 286025711 593830187 297021436 340493386 350393132 422010222 927104984 898017521 802236136 244766389 480707021 1357998250 11510505405 462183574 423573532 805174125 122000695 371849192 339420623 1152968656 362911522 216815206 632164330 349315297 436592156 1510760975 440481143 1366521717 Val-Ala 7029 20743 13342 589891 12726 111001 38604 38956 3635 41036 78611 19818 27035 95413 102257 708250 11643 13276 18125 10733 43076 18087 167357 40304 62423 28347 622798 22318 12897 11756 27004 136494 6999 148179 12149 315587 28851 322377 22966 6585 771986 426932 27525 30977 8580 13564 12691 131610 284591 4799 124697 68942 22256 113898 597088 85738 19418 39987 384181 54665 22683 18196 12319 8816 338603 16896 19978 22122 23824 222239 844976 119591 9862 255411 540441 3364 504034 714660 44251 5756 9222 203604 61480 27408 71968 5130 7621 86934 903961 421102 Linoleoyl-EA 1762172 98659 3572705 200140 16070 49304 580743 5345 778319 595306 15870 31606 66585 336720 767469 176490 4697 12068 10332 16930 18833 101855 123915 33256 20919 2756253 122445 988705 67735 1089527 129207 103439 699420 16523 102338 71861 1610629 41557 16028 38876 16064 32989 217030 803996 332782 31935 21488 123825 95360 414362 308189 161851 105524 384757 174209 190421 63882 27015 562044 1229771 81908 21818 114277 76134 298416 591453 68128 2711715 3202422 803092 185087 565485 19748 726687 255177 30613 142926 76061 398151 46951 125560 397805 12448 621107 529221 76085 296001 175195 10708 118835 Lysine 179754 1417579 845040 3420951 1792195 2706057 1224667 826896 657096 796532 1187804 1070259 1430557 1421941 1120191 3357010 455769 584871 191664 1161038 261472 1034574 864398 421429 462502 289349 2739043 602998 616710 2115590 1729707 1947663 1062672 5759909 824735 517858 1718166 4094326 758953 539895 2467390 1850837 782090 132526 828281 975626 654422 823982 1523553 160979 324202 622934 687169 302832 2140650 1296023 516049 1582187 686227 2585605 644244 446675 1328724 512693 3464859 375343 1191310 514978 379602 3257315 4322056 737281 736246 1317200 6896360 10152 1950078 1131573 2165449 463073 867079 1181933 2567970 1943168 681538 1166453 1356646 1535154 5715511 389636 3418580 Methionine 132831 391193 231859 270208 133399 409651 354352 145166 113801 208965 278608 307772 388307 285554 139799 646846 204953 207232 65485 378755 28563 373046 97174 199237 196730 179940 360414 217340 189441 470662 378853 375231 276190 1114114 291763 768663 376165 421289 289087 147432 430003 199570 256593 155992 293409 339775 214841 276633 228885 277680 131425 295564 235745 173284 639760 412216 240065 454170 261182 463378 120289 251343 466051 296834 403405 240539 365069 242760 230281 609429 578895 371360 257748 315988 667875 18508 316556 232998 306998 144943 306674 124893 1215814 113944 107851 350726 326692 437339 774282 255638 847353 Methionine sulfoxide 16079 68072 30918 437147 262934 80007 21205 194853 80076 24028 25073 64735 131025 17593 11029 120068 26937 18951 6616 104327 42929 78083 91155 9478 11552 19002 204897 47425 43746 13843 67777 54025 32712 290438 23708 178071 68931 136145 73349 14536 62242 145681 38730 13152 69056 78095 42512 14818 172322 24109 13739 38901 23279 52149 168401 26513 19816 52067 55517 181622 32302 27412 24801 47988 148084 35948 44042 63299 31528 51918 277928 167112 42231 31629 417319 39938 157235 265779 10465 71417 183782 100082 180961 63421 107835 92341 95714 332817 139441 85248 Methylguanidine 465968 411509 333844 123033 584780 678463 905829 44002 77783 376045 809886 1063111 1746492 641850 474975 148031 1339385 1125491 1641213 763699 256659 403358 413800 1266761 709889 721471 41720 1049858 610181 940554 852065 2041514 593139 418123 712242 205316 438920 72285 523922 1361732 73924 167288 497796 385921 2165132 711928 1632125 601785 194822 1305464 1105096 1312215 1147253 566130 408886 1589195 1841955 832955 1841296 284821 113570 785870 734696 1397117 465414 1538558 1095515 1048074 693966 217358 82943 333640 1859228 364211 81292 624906 801138 109146 144834 682126 920724 1413001 721198 1332376 267687 398000 419154 760882 356853 52672 478336 Methylimidazoleacetic acid 8845 110972 349772 1144 123477 107365 475283 1678 3807 33999 1222017 677123 775066 1120162 51999 2647 683832 728025 381765 315845 3445 18231 153224 269421 336557 9232 5352 123267 188129 17271 452784 563771 93499 1239 922800 8219 6334 19623 921803 330789 5902 3933 355216 13060 990039 108144 1015069 19180 4209 28089 300378 138767 32725 3778 57222 3086808 221713 376136 106355 2705 713561 1317310 36623 1670159 8409 154895 241120 35281 33035 66369 1683 11528 1905655 189630 1118 1398 658617 12755 3151 769139 567562 786324 2088 66859 11473 21834 74256 196943 9458 7829 3273 myristoleate 3226 4128 2572 1177 11765 2632 3780 1397 2105 1948 10754 6123 3205 2370 3312 3468 1964 4223 1600 1366 1671 9112 1979 6182 4740 4554 2724 2902 6990 2461 4247 78 2957 3508 3282 3865 4802 3308 1591 5539 2996 5824 5067 2014 5323 3904 3233 3424 5150 1245 2525 3158 3179 4085 5153 5485 3797 2708 4297 3059 2669 2648 21964 3648 4623 1521 9029 12860 3377 2498 5084 2846 16225 4958 2486 3373 3134 3976 6598 4371 4216 5948 3674 6595 3228 1164 2505 4406 6049 N1-Acetylspermidine 1666770 805803 803969 683030 991252 218126 937695 467834 293985 161144 635767 272235 968310 1474631 922470 831954 67590 74969 159291 57989 1155979 894781 1300702 2252497 1940307 1102287 415072 1574504 2551930 980568 1905078 282364 255463 586096 720942 505149 3544728 249170 108512 475953 435141 353882 662263 747202 888812 70105 201429 866833 584642 839929 774738 2796469 1120148 1746842 751476 599904 249280 393605 970223 233567 217897 1053737 636685 880851 1161116 1998964 515858 1100344 1135376 1060366 906567 1373298 305775 1448769 292432 548500 1691544 487010 849946 2235350 594193 866135 372901 1515992 1486328 599962 663922 274518 310422 331425 N1-Methyl-2-pyridone-5-carboxamide 23549 47595 12059 1200 21117 16588 16394 28552 29915 18334 3701 13900 13191 18938 12759 290 1358 1591 1625 9522 27053 14134 29390 13259 20766 26629 4334 62005 4463 33414 26282 48291 40046 14070 20378 19861 4385 5670 14062 9569 6558 25706 41294 19059 13678 20887 69181 6445 15023 14729 26901 8929 12887 79582 13185 980056 14147 7447 66029 5295 29261 11249 14294 24172 6274 269076 62752 49655 202725 5061 7865 12406 53597 35166 8991 126 35156 8308 2772 3371 4747 8724 94566 293192 53389 17472 25092 34725 8859 14513 4631 N(6)-Methyllysine 2760 4796 2506 71135 13918 17156 3589 7822 2357 6011 9147 3341 6570 14061 11985 37113 1101 1918 2698 4521 2536 2514 8049 4008 4096 6076 35001 5771 4749 3592 9071 13256 1491 51780 3212 46820 5282 52966 3758 10762 36848 19446 3659 6190 1766 2951 6026 19199 24366 5605 4537 5228 1871 5630 20542 8056 2852 4470 17839 43922 7339 13518 1658 779 24648 3104 5497 6765 16240 31353 54014 11404 2375 16696 60897 23777 10196 21608 809 4907 3235 40487 9740 6244 8846 5938 2257 71582 17967 50086 N(6),N(6)-Dimethyl-lysine 15640 25419 7941 576588 115611 129477 11778 144389 42649 86614 100900 9913 44040 94826 124767 407587 9547 20134 17374 49894 18375 8622 90634 88010 85574 28014 175703 24545 29982 32072 124787 130650 4456 340453 55541 350079 87206 321343 35801 360062 381906 258157 13924 36025 9018 24285 63500 151283 277682 36060 71847 67192 25525 58844 204943 41865 56002 53645 248200 203390 16698 170163 52732 5234 162012 53690 39654 57836 147819 225492 340874 261952 16953 178200 345893 409970 73149 190065 16824 81310 28405 397238 141921 52090 152922 121978 5202 233700 160965 375385 N-6-Trimethyllysine 19892 28021 17378 284634 85521 79492 122480 152480 63841 491473 63026 24162 34541 290831 1102159 268127 17249 21749 34349 30956 155917 14845 40976 11625 13387 451441 159258 84665 19416 56279 55317 117716 22183 365307 36230 422407 322956 225599 26697 27898 162628 104453 46094 301606 45990 21746 44182 236298 435743 481588 933189 121702 27958 216410 616657 43423 37351 52244 609824 657117 20314 92940 150386 19648 655039 1118657 98480 479458 839108 172585 220116 659520 27994 360417 335072 73 146571 92304 118360 49467 44152 24264 438535 265837 315065 225272 37960 20984 202712 195371 868233 N6-Acetyllysine 20724 98425 54745 157968 71089 110163 73280 44205 20939 22292 206907 87560 88838 125682 75665 151832 30141 19225 15068 29862 6312 37284 35611 81855 51168 12838 105538 95330 85108 108483 113775 132885 40534 225533 132392 105012 79438 164221 38822 14902 107478 63210 20456 58245 43963 54486 20095 143260 92141 15489 32888 70019 35723 57773 142672 33064 31097 122225 110793 86038 23226 50150 55428 10288 89802 54011 72293 31386 47439 200041 250940 101233 32868 72717 101396 96120 230535 51763 62147 16537 101895 51493 413564 46166 33349 93556 48577 42833 113396 100118 177415 N-Acetylhistamine 171705 117417 178747 11905 71732 4686 224221 127905 161370 40406 102942 130366 223446 322617 202845 440683 285 265 83775 175547 16074 50015 442587 569008 327364 387433 146943 105753 275219 129533 252911 321548 25948 334822 501750 2633 49523 8358 70630 36131 34275 12683 212952 3971579 278929 78441 138552 50330 14033 67207 125077 322017 51887 81731 191942 246137 325652 121583 55101 412 68234 138849 57665 143720 49077 282814 217158 118074 1875876 29244 33840 27161 158532 304878 369 87198 149713 25291 67574 56633 92581 150865 74553 3253 49251 98289 97138 72556 14381 9894 51841 N-Acetylleucine 9218 21220 12925 8486 154479 30203 19996 1914 5991 5206 36444 70827 77677 29014 16247 29047 44000 92338 48705 43959 7891 10823 9722 34995 22068 16587 9209 23326 62302 26838 99800 50930 15199 16245 41481 10014 31572 11123 40126 67372 32816 5637 7751 1901 45480 170595 21061 34169 9142 21640 15872 36412 9833 43373 42228 31779 20746 86148 47235 2294 13926 76089 32347 18402 18773 47939 57566 12725 18063 24682 11781 35528 150900 24234 5794 47584 44625 28975 6898 12925 196788 60588 31873 10381 5471 67059 27499 32161 4555 4503 11675 N-Acetylornithine 2984 12015 6722 7765 8955 10719 11884 2494 12559 12908 26476 11574 17961 7513 11407 26120 2302 6158 12480 16038 16039 41228 8110 6568 7870 43320 7585 17174 43876 17417 65235 21319 7953 53993 17992 1035 36944 9513 10002 10001 6778 3961 8430 21063 11055 4532 13232 37847 9423 9446 9699 30327 28213 15449 15138 2463 8962 7296 14871 419 8574 17102 13852 2131 8041 76157 16850 27329 70169 17919 8332 23398 9409 31448 915 46400 39475 3319 10644 23425 9999 171699 8581 20590 8587 7422 2003 19972 28972 N-Acetylarginine 23866 62657 19916 324 4477 3199 24948 11906 17945 31381 44744 22440 15175 55050 6997 2382 2604 497 20263 17682 29856 9846 24910 19714 57657 1279 54420 28609 34946 65830 19848 19515 19277 41249 46451 11968 3042 124736 4327 1862 45 19361 33667 10156 38756 15815 4774 1896 14683 13735 30787 15647 47026 727 45036 12816 13414 70112 20450 7088 9894 16517 12532 1460 49954 35639 21392 62432 11804 4419 9634 13087 17054 40653 1002 4754 651 13445 36834 15195 6416 236322 8611 18051 24940 5479 11513 7761 7372 Ureidopropionic acid 20758799 296498 7133772 16923147 3605664 940236 405658 1235245 6034137 5534238 268477 2598971 2069283 2003668 4919233 7135642 75742 228188 3311619 835181 4941502 5119849 448933 366759 512855 5291795 2533475 4809219 5397035 7464146 654272 359151 3492258 668570 922514 437871 5782817 6487045 1083124 58704 3736419 260153 4879758 677298 257574 72273 972197 5394382 2258616 11674640 1787936 3605600 21008680 2195011 945156 66054 8166003 100841 1388628 71463 142148 1867523 4218 2243678 100981 1604948 4548104 27538625 7480359 4477183 3068726 2265389 1350420 812778 56061 22596 1355274 1269537 935215 1400386 845695 951365 4222020 1208607 1412301 633712 1747058 2747146 563025 203102 162240 Monoethylglycinexylidide 494678 44703 137036 12231 1532 10495 889 19450 255 15817 2118 8059 1145 12144 6880 1023 75 3090 138 3015 88 75973 18436 641 17 7409 20884 3732 15433 8011 337 4518 1089 279 330 53475 1298 11617 5129 298895 1021 1227 71183 4931 116810 8668 6095 1991 4502 50244 13645 1231 51828 156855 726 33 12949 2976 16532 39337 47881 6480 1326 3105 1662 8656 2651 1227 5962 23627 646 350 73039 6749 689626 3579 32543 185 190 26764 33301 35952 Nicotinic acid 753624 759470 1211411 384324 546959 868401 1062149 175169 208784 414276 826162 864217 2309133 1767674 542015 583081 212436 410394 1319476 459331 786765 856895 739215 1161665 1417305 440839 486395 1209559 1188305 3000603 2444156 1675526 951060 862358 1875949 437853 1270328 613756 458311 304662 526591 578373 1022013 440689 457239 362261 1169538 923978 710328 861200 1117318 1939247 713102 862321 943492 1302399 987019 919785 1071844 58771 1538727 1111724 982037 430381 714907 2105729 1611830 656052 620798 1026527 793908 964841 1446246 1306130 271303 15714 693337 1059023 512440 1718207 483400 1614000 988520 19866 1274192 1013573 1378705 1643167 219173 470013 437233 Nicotinuric acid 50555 37539 25448 12 1508 69522 19845 47173 21645 17042 12 10633 31428 19679 27910 17943 14900 19435 30795 38774 23032 2 23 5683 27978 14445 62364 20814 21 27602 28403 43469 65651 101718 19778 75474 41617 33178 50301 21993 37551 13593 60952 35906 8 54908 12388 34750 100150 18391 1049 16069 38112 15 153823 1 81870 66008 N-Lauroylglycine 1139 891 524 3896 2086 2766 1244 6322 4695 3539 1345 1362 650 1104 1795 2021 1045 1752 1712 1675 1109 678 2398 1726 1640 4448 8024 4372 7496 4393 4015 11367 9157 10667 6493 8724 10523 6040 5944 1723 20853 21821 30181 2938 2354 8937 19048 2217 51378 6493 42228 12801 2903 9795 30463 11607 3281 24649 8621 2210 7585 59038 4915 19151 23496 27621 45770 96715 20997 20894 21148 3247 5148 3501 14936 1332 1737 9342 5512 N-methylhistamine 227097 71923 1170726 5421619 301885 1171440 5612933 355478 790276 352551 101780 244920 1837877 4274131 14565619 82026 488514 6130707 1613365 93452 128419 3314436 1381437 935967 4277167 1970763 594159 915297 253579 977313 2209394 83292 1865348 160929 1313118 447610 120968 396380 402267 269056 304338 1167784 13581449 164107 34587 214059 846768 615301 1040836 1063349 1731799 163113 704589 849344 1017362 590724 158450 2375123 812448 634022 584389 50481 690140 784291 2211896 420440 994815 1359667 260623 957948 986890 166540 768423 125352 208200 661595 411786 320424 37652 136276 435244 1271128 2933887 286620 1115169 170436 315266 432158 113658 2281180 N-Methyl-proline 2521 1346293 56231 3249 24716 112047 102315 3557 2789 16682 88149 496418 93009 240341 61892 9153 7624 1035814 392075 163637 1943624 1044945 11092 104882 557983 2741 3166 456495 139545 117488 571509 254466 128976 6666 73218 5348 8036 25949 188965 142752 2564 5284 46050 1520 391795 410932 151185 4213 3813 5099 152628 78313 39812 7479 4378 130588 260387 123603 20323 2721 241338 2499996 34842 1294540 79454 7029 68183 5213 9897 20933 4225 5774 423028 159507 7149 54754 160663 1291887 8035 1064788 111116 74357 17598 5935 30281 770197 288063 491794 5200 10335 4346 N-Methylserotonin 80 32 333 54 72 296 9 2918 28089 5718 469 303 2773 4418 278 30414 831 36 106 53 46 11134 124390 10335 7788 71 11 799 152 47 753 14 17512 1830 3395 1305 9711 172 217 573 28886 131 39 1443 39452 6043 24 1128 47634 58 7982 125064 1742 68 31000 1787 2794 3666 11 Targinine 1685 12984 6768 87501 27923 34749 14246 50390 8192 17930 27835 23953 32666 39455 43541 75217 2814 14455 7285 17978 15128 20940 20051 3982 5202 21325 40614 15436 13451 12088 14474 29408 11526 146951 11027 75000 22931 60756 42661 7603 56215 48220 14178 14211 14504 14136 14968 27841 54805 12174 19054 16128 12792 14431 81490 23151 8580 14518 29034 68903 11200 8178 7663 19367 50349 13861 15778 26885 43933 53809 90399 44152 7700 52953 73700 61029 31521 57226 17504 17141 12340 215016 24048 32347 24888 8710 9695 87364 18157 90669 Nor-psi-tropine 161782 66696 112069 32917 1959 7370 5008 17783 16180 9468 3619 1275 47591 5046 82442 26482 737 569 3652 905 61899 304448 9233 59431 34517 44712 11373 95866 315610 5704 10753 10544 559 1809 5981 226 16149 26569 1251 1174 76258 30540 112178 3555 131915 971 42649 24632 6813 37678 37312 92924 88291 31661 60701 5884 1780 12868 129320 502 2 6259 1184 144078 35570 123764 19490 3969 20402 24973 102523 19454 1865 41188 813 3529 135101 10037 4764 1480 540850 16457 204187 924 5732 43260 1328 656 22700 9250 17987 N-Oleoyl glycine 24226 3716 30806 9338 2517 1189 11920 387 9823 9897 4358 1615 1070 2227 15798 4423 60 155 56 951 4401 880 956 587 21775 1858 23384 3559 17373 484 2647 4494 1028 1266 269 19372 330 413 6422 42 735 6342 31031 6011 2283 3849 348 13079 6835 3405 3737 3313 1648 794 962 3535 11324 9067 1391 45 286 16695 5609 11000 1423 53027 30752 17759 2097 16622 765 7306 2172 59769 502 6088 1112 3695 2108 1841 13133 40 10789 12153 533 1368 493 15 1265 Ornithine 5712 26224 11637 13167 55507 32066 55617 2926 27441 18066 29079 11143 19997 14701 27244 169044 2024 5169 5694 44401 12094 78539 12872 7609 11354 32915 80561 22807 30253 46761 69858 55200 31189 251068 9880 69297 126638 66887 21143 12730 28465 48086 27198 5916 27621 15588 8696 36822 48190 23171 8745 27125 93477 7460 42432 11606 7298 11101 16806 90709 9025 7890 17669 10396 35578 12696 36644 35197 39094 25116 18983 10932 8432 52050 188522 344791 107641 37513 12245 17065 37040 206662 33820 8562 14886 36549 35304 82691 3147 103933 Pantothenic acid 1974474 3487416 3484622 322961 1262145 1064171 1546563 158740 262847 471988 819304 1343984 2801409 2124743 708564 751448 373708 645475 1001232 1260838 565960 1283034 821020 1125388 2012977 473333 368520 1971873 1552119 8609055 4644580 1500220 1151656 1154823 2916389 499877 3303511 680692 768201 467117 841346 932105 794232 434887 3086044 825107 3684161 929541 927209 4527894 1296377 3595455 936234 1082707 1477609 1852340 3290426 888614 1430346 107664 1578534 1745802 1632943 814484 1058541 1248855 2947074 1651669 1493378 717532 1318307 807959 2243710 2182911 262297 1031045 653667 1889105 890286 2504159 2322363 2504858 2046966 670172 1060942 1116223 1459581 1589278 82035 170978 313073 alpha-N-Phenylacetylglutamine 6526 2004 2128 54112 6327 15405 5728 36912 44 1239530 3370 2230 1395 6292 24803 17246 3398 542 1775 2255 86959 181 9812 734 481 335446 13191 2695 7654 483017 2667 908979 72761 621912 4876 211757 1559 6856 6691 10203 3923 484 323 145554 87953 5238 380188 525632 348 552075 891 3418 844 2494 1920 5011 3084 3595 3746546 182574 58437 636 24 1232 6619 1812986 2018 312545 17248 704 772 11657 2860 1673 273126 22506 5250 8705 89089 1996 13816 6213 363424 2125583 25918 121415 1627 1223 304456 3587 85480 Phenylalanine 127796812 400165133 209107155 565125376 361768336 623977131 309278959 264642777 270044280 261767136 348533719 311625799 450542008 212886188 275365944 1005655284 278677636 185501130 54104887 343057340 68200239 383106390 305031515 195135906 298626334 531636021 730720070 205230158 236781938 427113646 375974659 419673683 264357078 1662070327 250463031 1138165584 535781842 770852146 259396919 173208851 494384385 410605409 329733045 453192017 299337133 360141040 193247313 349859918 744409765 297162793 202098258 267383550 212064494 248618813 1364194465 346245212 207803844 477729194 404413317 865617339 121647952 204231632 446480800 287425655 750737409 326270788 329405108 414569112 353861928 1027274140 786132438 844360718 219453013 479324157 1446195161 12738100071 396278022 471706550 812362625 133072322 352425443 323347430 1246677746 368108300 208347251 773057100 354336795 454096038 1746019290 349194139 1434418144 Choline phosphate 1128905 2127214 6282 342886 711611 4053970 416190 1862675 1940378 1845703 734865 553466 218903 944134 2532 638831 3178133 27056 376439 75167 2659128 2831746 2862505 32293 90865 2049689 588447 635461 726850 1942 768 437125 2506076 4473679 13706 1589429 187452 1621491 2793959 1543717 77602 577325 91197 2096801 2293250 336514 2730626 8747 80232 3652159 3218 100192 585248 327305 9114533 7164932 19408489 256757 1967536 193910 2433712 128620 818044 251722 39611 151157 5108 318290 1008463 640806 439559 471730 1386511 6884770 32721823 510730 Pipecolic acid 108061 134833 90541 7164 8278 106375 158531 4358 4954 16962 135770 135905 82905 104666 29442 15866 9303 85478 119987 98081 9452 42113 20133 125811 51920 55255 7568 63792 53514 279650 183214 89110 126188 40637 192993 10120 111559 7350 241729 263757 28985 7570 32153 66786 228092 121601 113730 101447 29457 38563 43816 67396 39618 25885 31279 151420 143075 134182 23178 6608 88360 236229 101810 77985 9835 68550 113698 41544 22240 38945 90727 34004 248792 38669 6216 8415 167994 39315 56447 33989 140900 78011 32665 7918 14717 35583 122170 151755 6550 10683 15446 Piperine 4708 10494 37855 16100 8853 124700 229491 10451 11017 74086 11186 5315 10054 471360 314551 6471 144965 221602 68455 44791 10079 85712 463551 134266 29052 45987 2275 47977 53128 2626 3229 3740 2346 2794 2587 5997 6855 6276 9817 17138 12214 21099 209116 415251 53384 16807 14306 827884 134841 532413 575345 60765 170783 42107 210381 46189 155362 22735 136884 86092 147269 8276 18273 144859 352298 2852014 6973925 773677 138901 14793 9271 109964 7070 151321 36761 11839 74556 32714 63974 118034 56441 9302 24424 157012 351910 8850 16951 56664 15457 13560 Proline 573434 1818713 836841 3601021 3170129 2711939 1514616 1334410 1247223 1420091 1748462 1524686 1973362 677662 150288 964314 1672344 818614 130581 1207213 368085 1436676 208589 206235 276955 418611 1602191 936817 422200 1778757 1726419 1651766 1138603 5471732 1252245 6061077 1303118 2183500 786162 521224 2485306 1910510 906993 694379 1365723 1468637 757420 657349 549834 3733958 330625 695543 514210 732398 1562903 1366300 696743 1994753 484722 4753302 284747 506437 1678840 751243 2048516 863937 1680714 848013 1184970 985132 2735965 432060 872573 934990 5627125 25498 1917891 550069 1546250 309666 1211055 1404923 7982520 1937402 973669 1252296 1199936 1204123 5883260 594309 3731188 Proline betaine 79469 12834 12772 12232 135153 99585 375388 57977 75788 101682 480330 44700 515803 161245 87441 217715 58446 60405 57575 124264 11489 111806 124461 107240 454275 94326 13795 322285 617134 150669 256915 58613 49370 29016 22355 20167 234680 250419 43619 48898 99542 97038 198555 12291 130458 47877 36713 10435 111311 47288 288631 172453 49966 110597 47669 206825 65555 26824 5859696 6115 184393 68889 10868 138954 863427 30682 179292 65244 264831 39583 63125 209201 48938 1324040 10416 18236 21682 143581 305494 748465 26035 24785 467899 26722 800383 315072 44974 70763 34029 184903 9339 Pterin 1652 49553 44711 7656 4812 14952 28132 124 2275 12241 19258 19573 27213 13900 7851 11357 1422 10208 15511 22735 3590 59720 10392 21872 19665 9528 6698 20846 11059 50573 21313 58485 109067 71433 9290 29153 8310 66387 9153 314 8644 31790 4473 18441 89263 19652 14097 14907 5382 19089 24934 12299 21750 1847 18035 9238 20725 7208 7204 24523 25332 33391 22115 14895 11960 28048 7323 3031 5789 11119 25060 220417 18394 7319 17794 17852 3383 77270 62464 2364 4499 5103 23297 35500 18887 57491 791 2015 3020 Putrescine 80690 16426 40502 47652 3518 18574 14240 63875 27627 27806 6956 2423 18713 7789 81340 73867 1633 1713 6831 1348 27294 70772 22299 58774 46444 69944 49768 60240 110171 7257 22767 6317 1566 69779 23728 62014 38079 53524 6446 6281 139809 135901 62680 70179 40232 2658 13464 56592 138060 68286 63859 68686 50971 45469 152142 17156 6560 4829 127131 6249 1761 6306 3960 40974 94464 140706 16488 55300 116188 79573 113752 159158 4653 111898 18942 3668 42064 12603 26744 3038 117207 17259 139941 9374 15803 93086 4985 3507 16888 36727 97027 Pyridoxine 40733 33364 21356 814 5958 10783 20021 29 1561 11851 17523 26978 53959 65556 17173 5309 34901 4409 6434 21056 109125 9827 10368 25678 7858 19541 762 35371 58934 37347 13524 12090 59955 115248 16353 15473 6263 4170 70450 18298 4565 12313 26780 66398 16592 19207 13583 17604 3701 63558 5276 49484 9259 214931 9405 12795 19354 15936 17927 1256 36058 13646 14942 13797 9263 549159 24173 39702 157885 72852 25199 22851 18264 28974 1840 1777 21918 11779 27166 77515 31415 6259 8291 190291 14024 63227 23818 3809 639 56762 Ribothymidine 7385585 5562013 6340553 170111 761263 2667215 2034759 93129 225517 694078 4405763 5337332 5451799 4445802 856800 2235653 4085730 1057441 2539834 7330559 2643678 5653934 680867 2262235 2113891 523223 419147 3051534 3805034 3362651 3087825 2947065 12685619 1499187 5724466 1618193 892920 367409 3177329 8754602 609434 1009786 2643457 495883 2048988 3531497 3033707 649435 300235 3683518 782285 5064770 3288229 2681930 422872 2163125 1937522 4213703 894412 1707177 11238161 6023156 2128227 6661597 1916937 1345499 2764160 1524929 1648507 2785878 1258938 619228 9128622 541340 1534565 3661047 1587386 1724964 3318922 13656723 5304047 1796242 10484899 3953342 5712032 5732286 3616345 31516 570808 (R)-Salsolinol 955746 1675329 746899 1097071 1220468 1996158 241876 536656 3403152 5156310 3592372 1413770 1206057 227138 2900621 2554043 2897088 2837634 1102805 5707997 734228 1479948 1954384 396580 81356 1444068 211050 98236 9204008 845310 3393154 6517197 1636592 642132 85357 139537 10493868 1244644 35577 84529 680473 286785 2036302 2149286 1128129 52969 356046 1085037 1243262 130257 1306365 1033236 213916 4270877 82857 2028958 772884 1105098 6983618 4164034 851613 1294415 47237 86167 2258194 2934837 2602964 9366123 286052 4645313 3441910 93025 66898 483079 92044 2813929 253212 138787 31905666 3522806 105282 91438 557910 43092 2857208 2156068 1326018 37147 Symmetric dimethyl-arginine 9417382 19383604 11087295 11060275 3600242 4031548 5076309 5924205 4086289 13596601 2908084 771142 19786779 3739609 13359456 10319762 322431 754493 2474208 391254 7191738 8770952 12909652 18714011 12379143 8353950 4842397 14195247 8954135 4402496 16427202 12616448 1286216 18692314 1054001 16162968 6125427 6303092 598062 574075 12468692 7757930 8834999 12060851 16988884 11708072 23544863 10713419 13321246 6427194 8691274 1990469 1928584 9498566 9947090 674176 534505 2994411 35391084 17773575 3274764 14231614 741195 7377892 11549964 27739026 10134111 9797217 20014738 7703707 12647517 8625287 871915 16507078 9932522 80340457 7485922 8146150 5174903 2825504 12961416 992074 13826749 66474473 9910014 8079942 584880 500159 11426659 11814411 17178261 Serine 8494 25168 20073 87042 15663 30917 12996 33837 43401 26017 6043 20375 28363 11743 6362 30649 3637 7994 3892 18953 9762 27837 16737 9889 9408 5282 40875 17862 13311 22994 13850 19668 14794 93663 7385 22987 41420 55376 16563 5637 54664 45932 20129 11754 14643 16824 16274 18632 36517 23864 10987 18895 18488 16738 57120 21446 14480 17016 19852 79530 8852 13292 25103 15265 34641 24532 10665 26752 17182 28437 58370 27803 14644 29100 100060 11127 27350 72918 11578 14192 15405 50085 53180 18965 35807 23190 24684 163525 31960 77665 Serotonin 253 287 704 17 72 323 20 299 1605 737 861 949 13 637 533 677 54 6796 44 369 119 101 6 412 457 237 3018 35 394 267 32 3 245 247 69 501 147 408 194 489 251 107 65 229 197 239 486 61 315 314 166 110 715 407 253 203 13 704 497 211 88 51 90 796 109 3 232 186 5 1992 147 315 65 348 440 743 6 S-Methylcysteine S-oxide 71285 88002 83835 27795 54711 63559 68738 10660 27212 43057 83232 133940 113471 74851 60964 24653 57779 80219 60301 46158 68732 103579 48574 77304 77326 87520 26043 76542 116229 86943 74111 86119 84874 46155 88876 64165 78788 41749 70832 76091 36097 41438 94669 59895 74850 93849 90328 67483 77857 60560 78863 82543 101487 71398 41502 114373 100873 75129 39083 59441 130873 116782 96715 82235 46517 72684 106599 85424 80819 52216 29528 82976 140279 81228 42224 101022 74213 55438 116802 87975 112950 38558 28056 79446 64214 87992 111181 49400 29948 83241 Solanidine 2694588 201745 3848677 11315 105125 1027700 602005 5168 119705 17987 3942060 2150748 2198162 253017 316767 1191943 275241 61682 607852 630632 9824 785980 1281538 838940 126773 85262 224499 2286544 1132039 4822290 2578854 7258067 689705 250 217606 85 1324 1940 114227 551272 757289 1218305 5922 2531680 4966649 996134 121 20871 69 2029123 1056700 2547974 64 150185 4580 195535 177310 587 33394 928668 5124537 154591 84797 90370 280481 1911 6342939 374840 8044 9865840 1214 1789 379 252 4663 4058333 101821 2376322 2094 242 2380942 8434164 1137791 38200 2855 1 30 Taurine 284151 6299 23793 3072512 692884 982484 176509 1115280 442895 861866 682168 15308 75229 34918 803067 1810295 69711 12309 1110213 32921 468799 5835 1415667 2435094 2178727 1605723 1887178 212400 11153 860830 63728 1846062 7920 3272408 7528 2084149 599694 2792813 6858 44384 1388778 1568728 1772831 569543 1490752 1739 16920 806024 1116125 449783 1208854 1237142 42690 803579 2632471 1585954 1451311 102573 1124905 1582288 1240227 170620 18357 1227805 1795245 1492766 1263241 845403 776895 1540333 1966584 1435850 94900 2574225 1789643 3804488 1117504 1544949 721821 124548 41129 2895556 611523 833605 1014781 124990 21181 1915316 708726 2504165 Thiamine 157594 344477 220618 15756 236295 111193 288251 8078 35069 51075 609546 854587 471567 197299 62933 89715 89635 563971 251247 405130 42465 223819 6 89 42330 44286 142036 245418 278801 344404 294325 508151 54045 468219 18641 185193 41546 495386 381588 43185 73593 176187 18120 293040 589647 330344 81732 81381 93075 142131 270688 18871187 245804 107793 259466 516305 453054 316085 16654 180269 361113 269348 1500121 79954 101754 544901 87711 174589 68974 61577 108180 615743 196459 17606 13069 147933 127490 32920 111031 289105 299835 53613 75763 65671 170682 390494 343410 22661 15738 12835 Threonine 49643 136334 87821 263359 62591 168878 106574 128081 126862 104260 56792 93425 81620 58348 24120 135993 47165 54039 19537 104137 25609 126332 56065 45308 43721 42535 188212 81409 68843 162502 94083 106758 100737 430603 73883 226744 219777 184050 82370 74424 190825 153806 98130 49010 89034 89390 73648 70629 123014 129255 44666 123524 99933 85048 197968 141161 76018 86283 58173 282743 33722 78482 161845 69015 135735 103856 115330 116285 148914 120321 191217 141736 87298 116801 437962 2327 148072 109649 272569 55800 103985 98398 176262 227910 86846 155661 103242 110765 817864 113373 404206 Trigonelline 9078 8609 4159 3337 1679 2621 3712 4083 1276 25536 44884 46881 35922 47952 12327 6444 397 9467 36869 10189 18247 109596 13169 30802 51229 3642 1816 23260 96819 42700 24091 164136 32937 3947 10076 6983 20160 4489 12046 13211 3206 8268 10357 13205 22950 826 38096 5573 24579 14479 19530 43535 20796 42423 11564 37207 22576 1467 503090 10245 13758 20830 16159 13728 4571 45479 23315 52262 63506 12981 21839 77442 34047 31089 8277 492 21672 54866 2527 101293 64769 43139 3535 29210 45407 22367 25051 31018 3858 3221 9622 Tryptamine 17972 3978 3283 28 33 144 678 78 934 2045 360 105 26 11 2004 4225 24 67 18 2991 57 231 84 111 41313 6270 2247 824 513 6 23 968 78878 285 5559 12 380 28123 6 1022 915 3575 636 169 5216 16 3711 414 384 3542 596 1984 4044 20 1341 670 174 1816 481 14286 65997 121 85067 82907 111 1566 89 176 534 9 245 36852 56 501 484 1106 1921 3507 196 154 4694 14 984 Tryptophan 59314364 79521941 49930326 155836622 50227128 129901234 65431927 84965369 46932563 73734596 73490905 49187051 71564677 39991148 45123364 174652726 44104331 38659465 12887698 62901592 10572618 69075588 34682522 40949266 31642512 64409575 174516001 46546096 35802825 77052967 87689078 90046590 43693105 314418021 44180452 137557177 86110779 155703167 42326542 37590775 124691834 62740843 99717534 49469543 50983144 89159508 34347798 82014642 77754265 82070480 29767083 69615693 52049496 48768252 126180990 75061430 50802634 102767113 43189065 215522386 19997154 44565699 98613490 58500494 171941907 104179236 62521423 92614307 59294999 88039194 176565900 58892274 46121413 83911718 256601888 1699955329 89203976 67416523 162316180 28096035 64548500 49223914 138649449 65838122 49000447 114687165 63973174 87848846 305000473 94218313 242506679 Tyramine 85487 5528 5307 9813 2402 6134 6719 9610 189956 78299 5064 5054 4380 10084 23298 8275 1741 4286 46992 3575 4033 1739 2140 5718 18074 388414 7812 5726 13401 8988 7098 86093 7850 395544 12687 9324 8382 8899 4540 7424 46282 13919 5423 679865 17250 6519 10219 71028 10884 150502 47436 8113 20412 102317 20132 22031 4107 7565 31308 4978 9013 8078 10305 52732 20131 976618 6838 167789 98576 6840 37364 13730 5513 9219 10050 299 25754 4223 34590 6437 4904 10376 5961 23187 7074 377460 8639 4959 9454 7005 1447402 Tyrosine 36666393 106104183 58308914 138434441 81420371 133139912 89019639 51258867 38274075 65485848 80604999 78296862 118881658 60977395 71853425 223291434 61485920 53529152 17036489 95043629 14766983 95808290 57748417 69734793 137483070 89056506 165907141 57233063 59822796 115343506 101664463 81185986 69474686 353269566 65605888 274118436 122360833 175599345 70155781 43134616 108824641 103330365 99956784 34589444 83796162 96683343 56338977 100212846 190673289 74060942 62464646 77283625 61074732 59194109 230871355 95678361 60495878 118514654 80450762 189976674 35207109 58329283 111567453 77777306 151890875 29608826 88285330 84922855 74588882 264589528 195481482 211190620 61572974 105852428 292545240 2484222145 102001180 100284194 164775096 36465928 89074622 76950818 337217945 84654825 52203460 134196262 89742526 118827137 352515964 80797466 65948738 Uric acid 4921 62978 2559 145027 2294 3087 87 3901 62945 175361 113208 28046 5453 38 24 49633 129987 1411 53419 418 20423 41 20173 7480 2992 29 982 6366 18046 2424 5837 21300 133752 233977 16 837 12 26476 189 8 431 5744 23104 71180 52 4606 413 82 40 12263 11076 154167 343123 12758 6357 39 16602 9679 7153 443573 755 475 43 5 96 91877 1311 68304 2474 269 72 12811 25023 20381 356222 236 52627 67027 3 39638 82654 62075 316 Stercobilin 1735 330 2886545 1751679 3340777 5733382 15560526 8608947 553758 9001586 2234939 561721 229080 27375 49614 108382 15 230 17 7143 470 10036413 2289707 116 603 4592528 4052 239 159267 197966 26187 128 41872 4893 378 106 51922 280803 123 60 158777 3269834 2678 5700 55 552217 75 408846 23 428 1305993 1177674 2019 294 297 3116989 2757 37227 22422 759 4331711 677886 3999 91340 132417 448 1238435 28571 721999 1054 6086 93 47266 412502 7350 2433 Urocanic acid 1899586 4382001 3098088 1893514 908824 4972418 4189363 806843 2608360 1156909 1543660 5282084 6547571 1650429 379579 3229009 867800 2587762 362542 2160815 1002857 4757629 663137 1778505 2301721 1891443 159974 3686973 1852942 4623189 1308827 1984791 2821946 932792 2367757 1395545 336777 1034988 3700803 2252822 1800627 3995046 4467622 80052 1238053 1544886 4192431 334861 1300663 732071 1414333 1612011 3314399 201237 647353 3262229 979567 2066653 1603089 168950 1759783 2439541 7265590 4957460 468245 1946540 6746611 2910875 4125513 317215 277983 1710231 4074998 4334880 974592 234989 3096688 2476620 484801 661860 1904903 2154452 1108564 378478 590994 4245477 2852503 3541449 2348773 29948 4722581 Valine 158599203 242357197 142423953 393913092 239625776 286858625 225333272 368221219 235604768 244608724 226961956 204638274 456575062 315690038 466160600 686840978 153961971 114425778 128142052 218963867 200199429 277551405 517261392 479584738 461160298 488086167 384163913 934327550 950612095 431285191 305150065 270235892 203269331 1020207652 192758849 567253404 670201998 442963779 151380876 93679323 647288020 486260879 333366062 837815167 197642505 233836241 158075567 345054387 732123650 252974528 461633752 212562842 234340325 558411594 1073112598 426558639 230456391 299799632 670904783 501125627 69463999 214008044 288867923 199638416 490115258 628540210 499574484 395555418 983402637 970917064 729953580 803956781 172582848 1217321226 615570568 5178183934 430155802 348977776 348915830 73958927 339440629 234226132 679395245 184617050 394925300 513440780 292961451 299602952 779590477 530071007 885178932 Xanthine 242209 990629 407979 2786818 1966134 1172880 1573041 318629 383029 1147717 546133 1451583 2133939 857385 220496 470933 170389 673560 357499 1612410 155596 2100524 188719 356515 545901 114809 440131 485220 925583 2349928 2771179 1444156 2259639 6159 745521 739507 1589705 526273 619676 371223 1061565 2163082 985622 150442 706181 829243 794220 425653 334656 1318223 242469 2541894 436304 369615 411629 763719 463958 407497 366506 796912 464624 989799 1682916 878941 284314 697474 806245 390389 220632 530043 819111 347053 1301440 712353 770444 70 1436012 710071 812462 579958 1188579 566366 491591 139610 338946 400462 2059724 1814576 802786 251658 606637 LPC 16:0 461041 63126 48112 7450595 181885 869975 18810 893200 391450 578631 80172 99581 17707 96089 1256551 6343702 39292 54039 118808 9891 23555 349192 819252 88693 194621 166202 4923774 54953 84353 48111 71447 482761 63545 816571 16613 405303 4708647 6870928 20909 53574 3790862 2753220 184273 534764 25303 2169 73360 2141067 616350 2319 643451 114891 1108480 1002202 627245 90264 970073 129147 748929 3121964 3511 305008 174212 38133 3140070 422640 43510 63727 179455 2058503 3678619 6539542 59901 690197 6336230 575010 1472291 1602674 139409 240753 14112 7554696 2640324 861071 1511052 149518 125675 4480495 9679037 2701596 LPC 18:3 16707 5342 4614 585485 13522 72104 111398 113241 129892 4364 7457 164 423 59222 233284 952 977 761 84 5077 22373 106583 561 7730 13026 718692 472 1009 27647 573 52534 114227 1480684 995207 1121304 704359 5651 31729 367 784 279699 264751 58638 5417 140801 159922 95872 2862 55410 7031 76122 472451 7311 17874 484908 35518 358 697 12714 395958 477111 1195670 1647 56630 1935280 43187 329449 684013 21492 9879 734024 943068 291376 150048 4958 4614 3307278 1846325 465040 LPC 18:2 110466 14959 3713 116780 14425 1065 601 32 37371 3852 75964 6788 11605 410400 129124 829 6248 5976 1241 192093 21793 5255 11974 2091 82041 1681 17016 1794 2025 10469 5716 15600 272 2250 1532320 550804 222 52268 25555 41893 17418 593 639 2452 334422 6185 489 31074 6817 470223 172711 15870 9904 37267 5984 26769 140443 22143 12289 4093 72 112484 5782 12522 3956 3202 49769 51795 85918 10251 40422 135265 52759 24403 50028 12247 16369 67300 1574 76009 28962 43449 26528 27304 70893 27011 135547 48455 LPC 18:1 61737 12981 1733 1004758 4982 79958 664 49891 1607 55952 7863 51660 1803 4052 732132 1117697 1821 8520 24589 86 308269 143816 13632 54278 8024 647308 381 65483 1224 3442 47779 4170 27280 292 23781 1305615 1653926 73 1529 442365 148241 118890 78631 5371 1033500 79428 108233 10051 1052066 228557 37904 11282 109105 15287 73624 601980 886 56193 5840 819 629932 10088 5468 1608 4915 349712 429050 617143 7831 80596 451894 49133 241718 84875 27499 39229 1124 574570 184169 51832 102650 23668 66366 157968 2205061 214152 PC O-18:0 (C16-PAF) 88696 13548 21604 3278570 159123 456284 20293 688454 178514 261329 74347 22073 1800 26486 404089 2582975 16294 7855 43868 656 8706 55981 429188 67224 126566 61568 2015882 36242 27555 11911 64779 250359 14108 575120 7057 205064 590863 2311236 7002 38025 1494427 1449965 36439 241463 19376 161 22225 690074 197273 266 165981 114853 185602 322820 376890 17344 260804 67079 310176 1188266 995 235573 70673 11505 1015089 314400 6418 42329 141316 948690 1491422 2928798 15271 243277 2287386 373125 722951 721955 19786 57423 6288 2890325 471508 225155 772319 41538 10827 1164011 3373288 1634065 LPC 20:1 167807 186 6509 6406 3532 262 27567 173632 392 127 24805 2516 541 57348 60 390 1296 7440 9373 8298 10247 105776 30 44159 27401 1533 5043 129 20337 6542 3523 1180 5963 7553 8406 18 4815 569 7098 65796 7536 236 42265 2131 13 113 1013 49524 96916 63034 4 4503 58363 5516 18008 7962 81 490 67353 11511 2462 7844 303 1444 11909 73696 89837 LPC P-16:0 or LPC O-16:1 460 198 280929 6460 24901 84 23678 3567 21255 4451 646 67289 232759 68 4799 54677 12747 21811 20097 197427 2094 45 2669 3713 69756 2831 49944 746 23749 19830 192248 3151 166122 147837 1965 73316 347 4592 63811 23523 37082 9738 134 38215 37362 1320 54380 10271 30229 194919 39473 7285 2542 106450 38057 2619 13084 101959 143127 194274 1279 30401 211020 68580 52510 56206 94 5015 182 605019 28378 16529 63655 6463 300 117402 247975 323624 LPC P-18:0 or LPC O-18:1 693 226 607329 22669 97495 23815 888 27990 21197 604 180085 1066729 1867 7544 174165 26630 42960 1121 666104 41 935 277 7362 126865 75 41586 21130 18947 678983 6647 711113 328668 35659 42 5988 228944 68048 24892 28791 46358 62838 43545 13023 18152 261027 177429 8378 237 368640 29290 3318 5843 443358 906154 781876 1011 80313 399811 170581 269366 291639 22911 791729 92661 43574 113561 17385 996 28080 832647 954374 LPC(P-18:0)/LPC(O-18:1)_B 275 297630 7148 36969 84 3423 3004 12916 13204 36992 157926 169 3748 31221 9040 16607 6625 82405 981 2973 33941 1424 21180 41 3508 8397 85952 95844 65935 469 24301 2733 44500 5948 12894 10936 16964 12564 36013 8178 21670 47620 35865 5191 53605 13524 1313 6043 37104 51150 113082 1220 16501 64879 67528 24141 6713 604 325528 6550 7381 28852 3467 248 16763 45428 53219 LPE 16:0 141454 19250 298724 660591 15127 173962 41467 66433 32273 102784 19484 25715 6004 542636 787414 635700 12039 114694 311278 41086 411 102130 185603 253778 290309 83700 350662 120206 50562 208547 181776 163279 69790 54739 115706 141465 1312910 655425 115630 241982 504228 309274 483779 130558 30964 13362 79304 417110 112627 235420 65308 128199 177571 154161 466046 592949 290702 592423 100170 333462 326108 407161 209965 275145 670509 81411 15026 108104 308742 370095 522643 291129 199649 187715 668 100764 226245 132248 180502 160764 15781 946479 33084 67305 430152 211770 47611 34763 608496 309768 LPE 18:3 4457 160 11364 33311 284 9626 1059 4365 641 3237 531 415 19841 27749 25554 98 3492 9589 505 4380 9822 9352 11470 977 20174 5000 1396 9802 9235 7748 2124 719 3572 8610 89081 50148 5948 12434 39635 31499 23988 935 374 53 4283 21219 6767 15426 2203 5929 7930 11508 23892 22638 17103 45336 3048 3125 16032 22707 8531 34833 31518 3380 175 4489 22774 21323 33435 16273 14421 13078 4148 14464 6603 9383 7521 87 55479 1089 4052 20504 9618 1140 1904 43955 8629 LPE 18:2 8379 638 146 4807 1769 92 455 4204 1055 18990 78 5645 92522 8755 110 1652 3133 23870 8622 5836 6984 7 8291 1647 69 418 707 358 20 15 1 465653 119309 231 14 8860 2524 10421 947 41 54 245 85347 578 59 5120 1571 75877 59220 1248 3495 2344 5931 8771 11491 3141 412 12 28529 1134 2333 77 7 5979 18151 16819 2211 3611 3487 158 7759 301 5322 21602 68 8093 66 5439 1937 4714 8206 122 11799 724 LPE 18:1 6235 2195 5945 174996 1881 24035 2523 13012 1835 10496 3168 13080 553 26515 202331 188041 966 9153 31501 56 53110 63376 57761 58128 9579 106930 3693 10830 3187 13759 14433 5197 8727 2319 20814 217720 402255 5228 4669 100884 47070 24827 13479 403 7898 225116 17948 28073 3815 128835 61514 8666 6892 48772 18972 37392 91514 8794 39162 6852 2701 149763 35811 3210 1678 4835 70881 122339 132771 6003 32067 35819 525 7018 60344 17164 14498 10337 588 135284 7986 14579 39370 7813 11573 749 232717 37606 LPE 18:0 8651 3718 11468 2784845 140592 277454 8236 250233 80872 199406 91125 6738 1810 32623 395392 1781246 14049 12957 95665 1599 1483 18980 460103 64925 144011 13173 1210241 14546 30296 10975 48509 203183 10377 321721 7157 102761 268312 1973593 8619 20423 1246240 1134022 17984 124573 8334 350 27615 626801 192687 90181 119660 17590 148620 241094 8271 157976 70964 169779 615050 6732 204608 32710 8431 741992 119247 5227 47347 99154 810996 1604893 1454912 13334 179205 1219786 336047 427030 411715 438833 12546 74418 22590 1995260 260282 154299 448804 31469 5540 91709 1344232 1024373 LPE 20:0 3967 396 343 146699 2988 16578 286 12644 1748 5234 1294 142 22231 139203 144 69 3509 623 17603 2074 3085 2794 75213 8737 344 15332 926 30687 118108 331 82429 79203 558 15525 410 48018 8342 14309 1557 5850 22426 10750 25229 1556 15927 50204 7923 4891 62885 7962 956 43734 53122 124159 16410 142024 10584 45860 47520 787 1918 170974 31873 23376 21889 80279 357878 54473 PC 34:3 32503 684 253 372306 6152 64638 156 1137 24363 21058 11312 1008 35609 213575 3359 7823 2625 42636 6275 10705 134219 187 15907 16295 41275 12562 25991 2244 10745 12198 650999 288153 128633 822 15434 712 56861 34194 5196 2822 351 10402 23976 8132 26830 10515 70473 29653 8302 92893 1540 4290 86710 198442 198804 476 11889 51684 107729 27233 64031 5765 652 245310 1562 9057 38121 778 915 26024 225549 44527 PC 36:2 7357014 177785 189096 20503626 74337 1638983 78840 177254 123189 273927 178434 478824 125893 106150 1961522 828498 351083 167908 1492555 69674 123559 2648245 345735 220329 234806 29673 408212 54335 931943 56141 270271 352308 349523 121317 163108 35383 85787 19158034 90530 36939 1491509 140609 76323 170526 51886 73576 241146 1433109 323271 2496 434773 115787 240819 82203 35616 74604 607163 487329 27946 2581458 460973 711876 56850 20785 1002520 5607 108409 90250 59657 1164319 1077507 1009393 195470 265640 62047 107391 277157 192220 122073 20220 359194 117420 1602406 18978 174662 158969 325489 901 4487285 5607 PC P-34:2 or PC O-34:3 12989 74242 2287 120 7063 222 129 14120 371 104 664 20122 1256 406 339 206 1747 1671 1909 1612 535 1225 24 661 12 2983 9101 PE 34:2 4720 163 7647 14748 3563 1386 121 3477 719 141 529 250 10422 334 214 2629 1218 2047 2587 26583 9444 1937 142801 2746 1017 1292 2295 32495 9058 1311 16401 26431 1206 477 1484 7658 435 39723 6177 1732 2248 PE P-34:2 or PE O-34:3 2719 1118 29646 3197 1674 1460 34001 643 12055 4387 32271 350685 660 3625 8380 1430 3232 13075 1685 415 3116 3482 665 1863 6431 120 1752 PE P-34:1 or PE O-34:2 787 247439 19039 231 31954 5099 732 2193 72768 1944 1423 387 4184 41 2899 12566 1008 10622 1088 1044 446319 1210 61056 276 17986 2432 1929 3111 9021 9636 1762 51479 9167 391 14905 1132 175 14297 26651 3460 488 1778 856 25082 202 1401 99 31474 PE P-36:2 or PE O-36:3 2193 733 4380 91752 16583 9562 1196 114 2470 67420 161 410 1151 12059 10094 24787 378 346293 1958 13426 12900 337 231 4636 7010 8624 753 2 1714 984 2776 72 61 3327 27 2976 SM 18:1;O2/14:0 3517 112 59481 3708 13284 232 2224 7537 6874 25519 400 644 112 3242 19990 9070 11566 442 52 12 2021 2599 25 8748 605 191 2739 36073 20844 22690 20192 1806 350 508 10948 1988 1264 5369 24 4479 3738 1448 3774 15288 7026 10827 4441 12916 4187 1203 2487 12585 10464 18496 205 4420 15704 14753 7011 6678 20 543 538 31029 523 1010 15941 980 17 19458 7871 SM 18:1;O2/16:0 64340 1365 12828 1235669 125491 248737 13112 14453 69422 94712 100957 1007 500 23741 152581 540126 31797 3871 56467 22427 204 10430 184430 381017 187448 14335 413950 37792 15521 5071 130867 175469 5336 194312 40239 58436 74012 1128927 3878 580088 843237 542261 4529 72813 39060 31654 328660 111761 6666 60238 148280 8946 108162 151745 8072 96523 98619 401827 332091 13110 241926 91379 6896 288696 169505 11658 35743 104661 472396 611921 659682 24412 137892 480259 718180 142029 189011 5663 25294 35521 938195 69050 49181 475154 60883 19490 38012 499605 509176 threosphingosine 568564 278491 601897 202155 280712 150769 727464 41683 852168 234041 86558 71202 71269 510128 251254 541085 115620 478517 288564 1145273 38265 402264 1754097 2793152 614928 717215 452835 269509 437674 376181 2271504 537916 290077 77551 149536 61564 256475 270179 116593 1193744 263454 481218 242600 367083 824106 151267 60098 212123 108427 263003 396375 1393773 339440 1077010 359352 507165 498424 2210236 503826 434652 190933 323815 532678 542778 298181 673977 109393 484784 807642 1310561 289439 755140 204871 322805 175334 204288 149299 212622 334407 4573637 1495778 515498 92020 80589 576232 614512 864617 1457093 215027 353837 Phytosphingosine 193012 154374 192391 7994 8912 9380 68771 1208 58295 60471 12596 15990 15414 97043 98741 12887 4551 25018 47896 23806 2037 93105 624517 71298 144612 111170 62713 152164 214094 103495 30276 27811 54603 18229 13079 7730 75872 101302 78776 77005 16865 25034 128590 124186 76507 32356 18111 42617 12850 83360 125408 64384 95759 105145 22020 41373 147847 1074974 43659 56081 43042 33710 124612 70830 49842 128328 74717 105785 190025 107682 20999 95862 134855 161991 23228 15582 37802 25705 197093 1608361 29759 29430 9014 84311 46756 93425 481796 33583 25508 23154 Sphinganine 656302 693891 838634 233181 512836 112597 362897 8401 130516 73724 259740 97191 122708 380151 121509 131669 109989 1069136 170231 782035 8894 599953 382983 1652985 402114 196770 124038 219067 273887 776844 1288976 943720 1116643 32432 123233 16428 408064 163717 104581 1067521 526982 459041 278118 73466 933576 406357 101823 175803 38697 580763 155281 813882 452592 289577 116624 680550 514891 2070831 420095 147919 299463 199319 613584 792087 119119 80562 190376 105239 146620 478312 356700 230767 976590 228890 49889 135119 96483 99816 464462 1458875 1685465 244761 18559 42760 350310 696250 720410 235018 242175 96259 Cer 18:1;O2/16:0 151098 175391 251976 473253 455973 197520 191326 65643 517850 248999 69484 38645 70436 450552 212561 718888 123499 165492 153516 231329 5552 101451 446217 1483503 565776 209276 348320 329651 113179 410643 828776 483842 621085 291936 133580 125433 337038 694574 117609 1484120 371935 738629 132966 252146 1055393 139124 164704 705109 165963 482026 293850 826352 284104 436170 279067 653270 926149 743415 838557 437810 248183 390468 1284328 192721 278500 1226380 93359 379748 1349172 393633 459184 677711 275895 365155 393761 684986 179418 170319 255167 885610 801891 804137 166889 76627 781681 1171820 647388 967000 813106 435499 Cer 18:1;O2/24:1 10541 20620 32554 210963 123781 71490 29368 14074 81923 70874 24678 2292 15175 159088 84588 316791 19104 37270 22456 76236 330 13322 97539 617524 149714 17866 151934 34631 15523 43898 291344 98876 68678 69183 26174 27352 71342 312754 23156 526945 231777 258942 9606 33780 107650 6859 31391 217936 62129 90718 47203 356038 54619 161252 85392 177052 177216 173369 206741 96431 36976 159705 247514 18853 91972 465882 7662 46979 197990 167532 226766 132174 38841 80970 178120 221160 36128 78583 39027 172121 195563 224334 52156 11325 155088 329812 183461 194895 182426 166280 DG 34:1 127310 55436 82423 14418 8773 27682 19433 27 15161 69642 16814 83184 33242 98868 452969 27053 11660 340862 29860 48425 152 696137 15988 127709 199734 7486 16247 38108 1091936 26000 20813 14946 192064 75 16235 11 25098 49415 13013 59467 15664 12786 148118 22173 20886 67098 57573 524457 3087 44583 35694 36174 286429 74146 15694 182961 54667 74373 13253 25486 168647 223518 46141 112548 48363 7565 124442 87206 24065 35900 21225 39865 128510 267346 38565 33090 80228 1342 74878 87732 17937 25948 52 116763 69617 98965 273440 30906 12137 1370 DG 34:2 24878 16816 22285 5655 427 8593 10775 1228 28581 6953 22709 13348 31078 128558 21457 3413 35776 22252 24787 375177 7278 16411 47138 126 3630 14502 596878 1549 10014 3162 21985 9 6148 4929 25768 8718 6996 6408 219 86875 7708 4280 23867 6784 164211 222 13820 8633 1331 157134 39048 2653 11925 7409 6432 6794 3661 127075 41438 19166 70133 23519 2110 24894 19092 3680 7572 11837 8288 21993 82533 6199 92 36865 31659 9079 2058 5572 95 23755 30439 58664 110795 12753 5141 (E,E)-Trichostachine_a 47 276 2989 717 1533 1885 10741 2028 668 545 1009 4336 83 7402 37578 1504 4009 9130 3573 741 1019 451 4353 14212 342 671 232 760 953 185 163 181 449 612 163 1983 771 557 7243 4686 1376 4995 2166 1786 3748 3889 1876 8638 10325 4204 10891 3831 5620 1762 7144 3708 2406 46767 3750 4371 739 526 1344 3359 4524 29911 88385 3823 4958 1329 1219 25183 13592 2581 3308 608 2600 1352 1618 6108 2229 2895 6256 10361 5837 393 40 1016 4795 2590 (E,E)-Trichostachine_b 45 2459 570 1593 9659 95 102 55 592 1443 7856 33056 779 4949 7342 2192 343 418 391 7478 12464 459 637 17 332 992 112 242 16 17 270 349 9 3909 3823 38 206 1272 2710 3113 2704 9247 3375 5661 9661 2002 3124 953 3354 2390 1635 43579 1364 1428 930 165 3239 3232 45207 160791 9156 2970 20 14249 12194 1150 274 110646 2 1037 371 644 6399 241 46 162 3026 3999 1 11 310 89 57 13-cis-Retinoic acid 8843 24953 12975 24167 16200 8844 63829 22767 31119 25518 19960 38075 8158 13017 43988 8172 17408 13771 15025 15172 6476 22967 15846 10291 10912 2121 3893 1983 406095 2879 319213 7931 6815 11130 25043 4425 3535 820 1890 15657 14765 9141 64381 9738 2783 3015 20753 3273 20744 10405 5081 521 8402 13867 20948 14660 4860 1300 7252 55712 150065 6171 72646 46529 35417 3648 26230 11159 8681 11849 42887 6795 2281 71964 7083 2617 55496 78845 7912 19297 12354 3222 20452 1049 3244 11650 1-Methyl nicotinamide 7653 36802 15304 13909 135 8 3152 3019 16071 17 31 25 11 39 11048 3149 5884 4557 7700 7290 4354 13085 85 25956 468 48272 7 6709 36 21542 7990 2347 1206 6301 2928 15366 14517 10293 26206 4181 7157 32 10844 19998 9 8 144457 6599 24458 131 4238 15897 2396 80 21975 13193 2247 6150 19 12 2332 10759 623 12 4480 588124 5746 8 19 4364 2688 5428 1-Methyladenosine 769 4075 40 52 813 2805 717 210 9304 698 10184 3360 1651 1213 57 724 2067 824 3292 6715 511 1633 966 9752 144 1443 5430 4907 1512 1052 17049 147 3821 527 112 1865 718 73 570 648 204 2521 8575 1803 2516 997 4674 467 1607 9795 5341 2045 1239 2184 4768 868 39 2028 1382 15169 1153 8493 1506 4844 12834 117 394 973 4347 1494 105 202 598 905 5 18618 1280 4662 1658 156 668 1194 23 81 2-Aminobenzoic acid 1555 65 96 916 286 635 8795 13 769 3761 179 29 4904 53672 40615 21756 105 27274 7718 2913 9519 88510 2254 174 8782 6049 30147 24350 81016 40 20963 7812 16273 56058 46434 3910 10356 24241 2972 14228 53463 86 14810 3731 23386 6084 15397 3-(N-Acetyl-L-cystein-S-yl) acetaminophen 7167 2744 4509 63 51153 3115 3269 3684 11345 2657 4613 4731 1711 8514 3809 1589 472643 175874 8643 595 11978 10 527 3424 413 396 6737 2733 745 1088 50122 109420 52133 11 1310 3813 2231 846 19097 6856 1454 11078 2189 2651 166 7656 132 20 1884 90 4245 1221 13 2998 10514 11160 156678 563 319 9586 2221 3823 549760 2315 7 583410 5719 922 481 465 206281 18294 8 5960 4123 371 3-Dehydroxycarnitine 6949584 3506720 4651435 810311 1858917 1855562 16487668 869565 803974 1760938 692005 1227491 703100 6415156 8792417 885300 2796105 1121323 18799514 2037272 1117049 1563190 4456054 5550812 4954889 23850347 712662 4037210 8331180 6015631 4351134 1034940 2958026 412857 3985855 6391637 3315235 3023015 1900230 3702229 4698587 3686413 1374280 32205874 5367615 3365452 388050 2998230 5490088 98303 9427026 4776584 6446086 6407828 2789884 5035293 10062948 2296489 13604021 219653 2470578 1819518 9508789 6598237 2203785 5141614 5052127 13340122 5281438 2297652 3933105 3766788 2300536 3449051 110734 6267 2446976 2904711 381170 3294869 12301626 4339974 4874377 1289632 1704967 2014162 2425085 3206454 235062 2862244 7614114 3-hydroxynorvaline 10893 1489 7720 434 339 633 3841 42 1443 1307 525 928 5898 5156 3547 3323 473 1631 19535 3176 957 4540 5052 6652 3677 2155 147 16027 7113 1688 7271 958 1642 100 1018 12 892 373 2059 2091 7109 2001 2609 2338 5770 1261 4607 13529 1558 124 3504 4363 3949 4070 948 3058 4988 806 9495 3839 1240 4252 1547 5790 225 35237 8987 3482 27236 1606 979 1441 1999 3310 22 3271 838 1546 1116 3054 2268 378 852 291 2191 4366 2313 198 140 1469 3-Methoxytyramine 366 1941 2071 3236 665 772 40 192 37 3982 4978 2104 1538 351 46636 957 2387 3072 2004 108 828 119 2210 3185 6325 1768 80675 110865 11188 9586 222244 40843 38 4494 42 2279 484 2665 1002 62 217 405 21822 18560 84705 50844 6191 117 2024 8402 2002 1012 513 215 1277 1243 985 2823 31450 2632 1569 77 82041 212 1571 204 195 158 96 673 2961 1001 23 42220 202 20347 8853 2412 1917 28 353 8255 43286 3346 2605 90 73 115 5-(2-Hydroxyethyl)-4-methylthiazole 2366 10870 7610 268 43638 82778 15553 49 17 634 23900 11057 5096 24785 556 4350 134310 6070 1937 11609 657 2146 86260 418935 300006 2313 595 4373 59183 15244 22163 57763 17024 7253 68661 2267 7553 2057 23294 1640 2915 5022 1630 3251 7481 6198 4566 86 1887 914 1663 15584 154634 6235 7326 22797 7565 33450 2329 3080 20031 24008 2427 7883 3024 2608 16535 2872 9210 4186 3692 19028 14880 9326 4465 80 22450 5619 12663 4243 112693 38293 4738 284 5265 4916 6568 11715 156 23 1065 5-Hydroxyindoleacetic acid 12233 10433 8292 1994 2782 19684 17241 160 5394 37398 16211 28263 30279 19499 7389 180 4274 28319 35016 15291 59421 110773 10397 27250 87851 10748 13772 33055 113976 15515 5557 7294 7796 2574 27345 644 6043 1124 13186 19185 3465 26542 3410 9421 67998 14367 34318 4709 8036 1707 51551 35569 48312 45102 4584 6963 42809 25398 1005 19 47377 6568 5528 4328 9280 1162 9876 1541 20667 6479 130 4416 9559 12863 3465 55382 896 3869 6839 14881 17 49 292 2170 29674 55405 50 31 5-Hydroxymethyl-4-methyluracil 145 349 232 380 328 555 418 252 615 219 275 98 428 4467 3642 6966 134 21 10 70 52 23 1668 53 114 10 79 850 4034 97 1237 12 209 127 594 48 215 1107 6 1884 1521 19 536 273 86 12 69 641 2814 6 664 3496 3359 2306 27 1044 77 6 46 123 49 4516 616 2 17 3 639 10 139 854 40 17 967 245 652 4828 250 74 1155 2010 99 4606 1180 64 32 29 7-Methyladenine 2956 810 213 321 131 974 138 18 1427 1843 2189 555 16 39 1580 752 3367 122 1565 49 1679 917 579 18 138 1249 508 1746 702 691 184 3017 64 7 1948 731 57 401 257 1020 2241 252 610 223 1602 2182 205 771 503 794 25 1526 1195 1031 1390 593 1136 504 834 281 1002 265 695 61 107 2046 3002 30 818 3994 2474 Acetylcholine 95465 631780 153143 1356 261557 18485 23452 2403 27359 66260 199950 361047 211493 124289 6484 5221 30597 107432 250884 160461 28871 105545 57791 822725 444560 57408 5168 86409 99621 70680 158790 398195 98812 3866 234312 4239 2585 4380 186956 1691438 208380 5561 40657 1740 95719 82546 1771070 189498 14805 2253 18698 193273 138990 40408 3480 171505 143851 205108 15212 1613 76357 255338 115675 141799 74213 2188 55768 6594 3724 54903 6857 39926 258257 36024 598 410773 30478 6488 20749 132101 408850 1440 4017 14107 11621 169599 122363 9133 1553 1873 Ala-Arg 146 2024 438 58030 1664 2537 2678 120 483 5692 1978 1138 8603 23522 29097 130 755 499 249 1590 713 36038 3170 5725 5807 12782 2222 1859 2055 1863 10271 771 2244 825 4201 2189 17020 766 286 25705 10441 967 5181 284 2000 576 5950 11781 21 3497 2231 911 13636 1764 1778 951 2129 3623 3302 1735 579 1561 138 3057 332 2442 1113 257 2830 10353 2153 775 8172 9830 687 38379 16626 3971 840 655 6230 158 7148 1084 365 492 1440 136757 4045 Ala-Gln 46019 342 703 849 2053 8126 53509 106 998 12721 112 372 436 45220 413 13 10 103 11167 11894 19 48212 13439 6405 11439 2416 545 7504 2568 4 7131 353 10343 38 2766 45593 2405 2507 11273 13299 17177 232 2 5968 761 234 106 61641 5518 Ala-Glu 1481 923 3020 95608 3019 36064 11252 5276 2908 26627 5770 819 1667 34851 22494 123833 4979 9243 9114 2223 20765 4944 46670 15840 19979 4572 102830 7505 6854 2398 34015 8173 2214 30908 15391 119488 13288 50130 5209 8782 130849 68722 2132 5088 2006 2795 7803 39427 70412 1692 17700 126272 3393 56233 86740 15930 14203 12965 24951 9666 4374 20623 9993 5864 60157 33013 5885 13962 30344 13856 102730 62900 11775 39983 135995 8428 116758 149008 27881 17053 5534 67371 11459 12262 63842 5084 5097 10116 189873 65543 Ala-His 13 85128 3692 426 1794 851 902 1992 13835 209061 39 23721 122 127 191086 349 83 7 6 769 84 4863 2857 39850 65569 13230 43 155 619 4515 16223 64 3015 1020 8134 7327 12 51 987 1875 17 100 33793 89 17 16903 98750 2705 11440 19920 49027 101664 46 2060 865 1453 870 455514 33840 Ala-Ile 6857 19419 13712 298579 5272 44520 27566 8802 508 14880 27817 12477 17395 65203 89941 524455 5516 5204 10465 5652 17194 26107 108446 30914 42912 8930 374061 15648 14232 18133 9545 41276 9447 20590 10144 59601 14585 77948 237760 6436 494326 108039 12481 9610 8804 16616 4969 92494 155361 1301 66941 25961 9914 63712 90948 38233 13541 38570 127423 10566 8582 18812 12700 2703 129907 3953 19322 4489 2225 158505 437133 48882 7590 85075 95521 251 2420 254341 247232 28475 17981 4933 52122 9949 12787 16141 13511 12776 9629 562007 34170 Ala-Lys 2898 2325 1875 163750 1199 5831 7669 559 580 1788 4100 1388 2741 17938 47528 273479 310 1327 1558 645 7480 3355 72163 10683 13386 6559 316866 8023 3079 3512 2800 7427 1370 10859 1538 42226 4551 67025 1714 1088 83809 28964 6026 5551 1524 587 203 55307 138614 1549 18381 11965 757 42317 17802 9092 1056 2446 33482 5534 1727 3591 647 1871 78150 3220 3888 4683 2938 28475 91250 49632 1029 27119 22886 3823 110048 71622 7343 7119 196 26829 9992 8803 7557 387 983 13591 133663 16515 Ala-Met 4065 771 4390 17992 272 1189 2058 42 153 1433 1847 1212 3644 8034 23017 581 3692 1758 2069 73 2090 1213 2082 948 180 4115 2804 3552 247 507 468 490 156 1250 961 28686 18590 2286 4088 18769 2523 1995 8169 6583 3645 4403 1825 1655 3009 172 388 902 1639 1884 486 184 1445 146 7012 17 72 5816 484 1957 239 1024 3140 1101 129 2115 1906 5408 1831 135447 Ala-Phe 21481 24086 4317 2106 62 505 7356 76 2113 1058 5642 19583 4350 12466 4678 142 1495 8377 5639 21630 1174 3096 10531 3192 29380 2276 30224 20749 1477 4567 1571 960 4345 390 19297 32460 126 1125 1524 173 403 35510 27543 2635 607 3467 18701 7939 23332 11114 9859 16041 25829 498 9013 4107 1289 30846 11675 17659 440 762 1123 4584 13960 30261 3269 20137 3880 305 10922 7604 47349 6294 5 109 1949 4314 13378 2930 2470 7329 38089 18051 3137 4737 6335 217 1812 Ala-Thr/Thr-Ala 824 343 29697 330 3485 2854 460 61 2201 2010 627 1052 4554 8155 43722 434 101 763 82 3205 29 11659 1700 2685 1616 56540 2231 3756 177 1330 2952 71 5238 554 13312 1499 22325 772 35519 17800 1274 1385 117 682 271 8950 25432 23 6598 8072 811 12843 9153 4050 1034 1136 14793 2836 693 751 1626 366 19187 476 1240 1357 1095 6135 44349 17102 81 7725 42240 2 30569 25341 2845 12135 382 16960 806 2546 2595 13 139 9430 51317 17746 alpha-Tocopherol 134061 121931 180853 170187 240197 483541 262389 6549 257935 101600 355101 220943 136990 145933 145965 81392 884062 460616 333240 264499 1984 94938 496637 231756 194183 116712 84756 160096 127250 122177 150099 186749 397935 43898 255038 2727 130993 263732 195998 210327 66135 202209 130872 35023 669735 219429 94801 138614 6098 215069 142365 621425 269762 131391 90414 93305 168067 468946 81182 65881 60336 241675 205572 92816 81136 366863 233747 224591 156453 122608 36850 348506 388421 194371 105270 74406 126710 33210 144216 332100 249573 105839 15108 94581 196610 203329 171938 59097 40844 244383 Arg-Leu 128 433 25 80494 286 1891 3154 705 111 3059 1365 537 8251 22865 107103 361 773 720 81 2112 1419 20282 5908 8685 720 31672 5777 1091 1099 15138 160 302 337 11186 359 30948 524 83427 10398 3299 148 79 662 23088 22901 13576 2148 1182 32589 1494 954 161 710 12307 426 2980 411 74 9061 40 2512 374 9743 36629 6667 2645 13426 161659 15808 2955 36845 8583 4802 106 1351 584142 310 Arg-Met 12868 454 2281 106392 8897 40 157845 48 28 108 1711 28 52 15163 6 37954 732 257 677 251 13 49 187 1850 348 522 102 68 9438 134 19713 13092 579 477 57 42334 25346 2162 69 283 313 97302 140 Arg-Phe 15660 187 1501 19740 2355 338 16483 20 377 167 2 9738 44 55612 2533 236 2133 951 275 5 4296 198 9 500429 22650 665063 123 959217 4353417 18292 15951 764643 169 1996768 2151591 10254 138 732 420 70698 Arg-Pro 2320 7840 8958 76062 8676 12467 13722 1119 3609 20684 5105 3018 5648 21494 26296 130007 99 6778 4055 6162 16283 4505 53626 6939 10036 11186 109504 14135 15739 17474 6717 38193 2405 192351 6370 203503 42597 60859 20839 2079 25071 10209 10125 11167 2119 8481 14028 24389 126724 3461 17565 14135 13625 28200 73160 10321 5271 8703 60021 87330 11087 6964 3429 4678 63862 29280 4143 59927 38144 6918 36575 32685 4376 37345 123084 1920 112462 332708 9129 4643 2581 38671 22469 42413 9185 12776 14367 50489 70510 124679 Asn-Ala 93 109 102 15168 204 5493 10663 513 194 2667 2483 182 716 2256 9576 17738 805 257 590 1010 101 4363 680 721 335 23344 8571 407 242 44789 465 9727 685 19006 506 14314 1340 1980 29078 7379 205 362 9283 1103 1733 3508 6551 85 2438 6336 111 3821 9917 1287 530 2457 17323 3332 753 2070 63 468 8324 5323 12641 2382 798 1409 45403 983 994 5260 26851 34 2062 12487 17764 87 683 111 9603 282 1924 1812 115 6 1182 18508 13463 Asn-Arg 58 3277 152 176 190 1398 2076 2554 158 252 7102 5176 226 137 19699 711 4797 89 8616 153 21251 140 325 29373 6381 1514 48 405 4842 13576 1214 14908 558 2923 6359 67 67 704 99 108 599 306 46445 392 1658 9221 46926 17471 31097 319 4341 3267 45 7006 149714 5240 Asn-Phe 386 243 54 48 656 3 2596 6 19 12 46 99 25 70 2 32 6 624 1620 13 2004 507 23 3 8 34 11 266 406 96 16 11 319 404 13 21 218 524 23 34 34 5 920 2 14 26 2 273 2019 27 61 261 577 307 1 828 1631 10 46 12 403 9 117 38 47 4 4766 179 Asn-Val 1011 2275 1978 47641 1948 24869 5748 3522 245 8523 9543 2889 4740 8469 6783 56368 1269 260 1906 1127 5790 2290 17236 3827 5627 1743 50788 3895 1903 3028 1053 17997 2678 31199 1705 75933 3935 58638 10338 68514 25039 2236 5329 1045 2620 469 5348 25056 274 12762 1307 3689 10022 63410 7554 2336 19441 39780 16288 843 2033 283 46231 2707 3101 8432 4671 16392 87534 5825 1493 33275 49422 51497 137492 4954 876 144 22345 7328 4849 8694 1158 1924 8684 67914 110641 Asp-Val 2605 1836 7941 74682 12179 13721 5699 6265 14610 9153 2612 1071 2176 2178 3916 7882 522 31867 47589 110252 7167 9276 5196 2254 4729 2994 6950 7095 2498 5193 1776 2523 23928 23581 5181 68924 6636 13572 6710 70713 17187 5015 7848 17125 6058 9995 3679 9704 10143 2105 6426 2923 13886 8359 26592 12991 1333 3683 29375 37194 1540 20598 5055 3803 15401 14127 8362 4973 9976 10727 38433 6168 12290 5927 219506 427 53 14785 19704 3007 628 6427 8068 57956 8328 9490 14378 5630 129067 13453 61065 C16 Sphinganine 64879 29839 38693 5386 14113 66651 25512 1216 2669 8640 15819 7223 9612 13851 8976 7009 6037 19143 9420 28116 2643 23439 17226 84092 24758 5539 11667 18146 31644 40734 21059 19476 28551 6489 11763 2178 40937 9150 6455 16546 22729 47306 14091 6007 75645 13589 4245 9691 18587 21573 15334 19762 29272 34474 11218 26308 27187 55063 44124 4532 4192 9713 33733 30939 5723 4683 13540 19930 18570 40016 22358 46495 29233 36422 1269 2460 11892 7708 31630 110825 108549 17934 5912 5974 45078 19158 31578 18105 29658 11998 C16 Sphingosine 17042 3642 15238 4538 5357 2414 11708 1038 29127 2886 1824 1211 4627 5421 2948 4867 1476 9768 4219 18177 5597 2831 16656 42235 9058 15400 12429 2319 23871 11693 15490 3666 2264 7777 4877 1757 14122 11415 723 5452 4538 13428 3903 9160 16040 7994 2703 3323 3021 2407 4496 14726 7099 15998 10844 5190 3734 15402 23056 9523 2265 4564 22708 9151 6842 13068 994 114648 35375 17267 5138 39302 671 9229 9090 2506 1205 9479 9954 10240 26634 34187 67209 4163 2289 10706 2705 11288 46991 14452 12268 C17 Sphinganine 8596857 8358326 7421614 14190433 10782706 12150163 7904927 21142688 19034401 14714074 7914481 9533280 10411912 8991439 9661366 8327101 6973750 11307670 9190897 9186990 20201119 11245720 11721619 8899912 10165471 18824952 11544548 14489099 16267762 13803507 13967880 15029022 13281258 14477074 10383592 24566948 17095756 17049832 8621492 12148258 17719241 29777505 12259233 17876051 10015185 11870912 21765035 15282844 28119288 12551079 17378628 11562470 14436422 13816965 22864684 13607679 12306892 9653509 24161766 22585500 17095437 12150870 16017204 10497082 15356201 18769469 14095112 15924586 24553873 12064119 11497169 20350159 13709229 21561678 21425886 149011455 17244201 13988002 15692488 16590673 9548806 20574081 13653854 39828793 18379673 10470543 13177060 11689648 15097248 25315258 19149497 C20 Sphinganine 34798 48367 72623 50311 124631 101842 53229 247336 57143 93904 66151 61849 187027 24127 40175 35517 29121 244481 26016 123968 110079 47105 59120 193997 24060 46022 23972 45385 54348 42671 135537 175692 40338 40299 32158 84785 56367 44846 63881 84630 43543 120698 58482 103847 70310 65943 101561 118542 210994 39098 119710 115228 54751 50387 87218 84832 16039 56499 117037 220719 104015 67900 109444 101925 223931 171205 72494 123947 161420 138987 37744 146208 257492 349247 187767 289244 217428 155693 207832 127881 362924 42888 125681 58826 42338 25262 69923 71327 104116 86117 C20 Sphingosine 32310 41628 105627 28816 78539 39411 70963 21655 27409 21021 53956 37061 23142 26070 22922 17968 117499 512694 65392 239676 27239 21164 29708 240076 67512 32678 7573 18022 13923 20100 255555 218480 53125 7820 56857 12200 39243 15172 43734 51128 20017 58584 19092 42588 46118 34256 28516 14888 18361 20007 74771 112200 77541 21042 16353 109333 20624 228976 34910 23600 105861 67460 42251 97371 20545 34573 14536 31517 32518 45464 12393 42049 77467 22414 12789 33196 17342 19137 29854 67149 253211 58764 35864 11432 37795 23655 96399 22875 15880 15739 C22 Sphingosine 1861 3555 4201 3989 2730 4927 2701 15344 5725 5980 3987 3541 9783 1812 3249 2009 1655 2222 1676 2895 10192 3766 5230 2578 1750 12 1 13 8 8 79 102 21 5 13 1 221 5 30 45 14 6 6 5 41 2 20 15 20 24 223 127 36 7 8 39 20 57 37 32 87 36 54 114 6 15 15 9 45 20 15 88 43 37 9 17 22 13 50 57 235 79 16 9 57 33 108 35 10 17 CAR 10:1 535 659 115 21289 4104 17457 429 10218 8790 1037 882 136154 5000 16 524 104641 14 60140 20321 16 463 90482 111 78 13401 9966 6811 1023 29 1357 22774 2685 13558 22272 28965 30047 47990 22490 2929 36874 2707 30377 163 16507 458060 24199 4928 8060 590 52397 CAR 10:2 8327 630 1141 616 24073 4928 10274 165 9882 20872 3333 10670 377 20575 24 23 1233 4 1357 398 350 68 174 140651 242 4972 5425 115 15344 37574 10 9791 105 39097 13397 14378 5817 1283 23 8 3185 423 5331 4129 5644 982 8390 1881 699 691 5614 51260 8024 5204 531 772 CAR 12:0 28 766 532 552 3463 1667 31 5737 242 1 994 68 20 25 34 2136 7 10 24 1700 15 38 2 48 357 99 766 64 1050 8 14 299 5658 3289 147 1162 10 291 16 1 142 90 1334 649 1488 73 493 CAR 12:1 66 125 171 1212 3209 2732 487 32271 6717 225 96901 2829 1164 6 4 12645 2361 631 81 451 104188 173 1100 8774 1017 573 654 354 4483 4647 25611 348 7935 59 66 11 2866 62432 5263 737 11816 157 3388 34 1541 6144 11198 3580 6127 46 2877 CAR 13:0 24 37 1043 596 2180 4700 1460 81618 4273 59391 2874 9 7806 252 798 15 22 4280 44210 40 134 58 14703 1452 1280 74 657 5123 3064 18450 192 5746 20 312 57 37949 33735 8594 10 4543 5203 877 6 3225 307 5728 1315 20951 5420 14 49495 72202 CAR 14:1 720 490 392 4153 188 50 185 160 450 3470 239 40 98 1026 13624 6215 41 90 176 176 128 154 131 123 155588 3802 625 515 1009 484 599 771 5083 403 1973 2178 852 197 500 538 1509 1578 13689 216 412 1268 1139 2103 4504 2506 1760 1466 1490 5185 5728 7501 387 2044 4405 442 606 1156 1526 1600 4779 1057 37735 11477 760 524 1674 1096 5106 8055 1857 1218 3065 2443 437 2220 1889 5086 14377 4484 1409 859 14489 4518 5166 CAR 14:2 139 50 74 209 127 320 54 599 129 31 141 172 1358 853 105 228 202 248 471 331 284 188 179 13450 339 294 313 283 248 233 227 843 171 512 320 284 99 169 262 803 346 1163 107 166 516 367 803 677 412 282 391 227 960 471 505 107 473 1041 65 146 307 244 208 1041 315 7284 1422 82 96 285 284 641 3893 381 144 639 309 49 461 366 2213 6544 703 246 179 3539 729 687 CAR 20:4 1166529 79886 1353052 50036 14578 490461 56800 61222 809921 513307 270550 272517 23336 7734 1114495 1375190 259656 449764 6305 25635 71110 245542 8988 4257 17809 638380 1483508 16351 689580 2330875 22400 110 167302 61 1470 62041 263203 15408 11923 679335 117 207663 320358 74215 231534 1394 94482 257935 418216 755288 645 247533 19891 608199 24224 224 16695 198163 80004 311333 3439 7826 850733 788 502 105993 450012 379160 762731 86 697850 138153 35453 40489 102410 3944 42210 107226 495925 271518 2409 876 1674 CAR 5:1 605 98 3939 12 12 31 4 31 8110 2245 20 597 5432 148 110 275 11 4 424 7 158 3 3166 1390 4 6 254 4 2318 629 6 12 9 217 1329 30 13398 168 12 6 12 376 64 942 CAR 8:0 46 41 3116 88 666 50 1444 450 86 61346 330 177 405 68 90 75 81243 25 3896 859 81 71 5309 75 58 206 1581 1209 464 249 390 23820 28582 1430 3090 1305 56 24525 23661 8314 61 109392 5652 3364 6074 CAR 9:0 17 190 86 1343 186 4627 1141 10635 143 9159 9184 144 401 52632 1267 4708 11 78 119438 40868 11772 12 15 1707 216533 32 2800 11107 9164 1529 373 292 29 8352 2192 8120 43781 22161 161 12 29485 11 75054 6558 15 127 16782 2737 13 32137 25 12438 110263 75589 15751 9105 1768 30979 CAR DC6:0 492 1828 1541 240 110 29038 9166 38062 67 64 611 732 1460 1705 77 759 2765 161 39 44 44 279 264 395 235 237 759 27 377 35 2750 84 17 48 588 320 16 194 18 155 169 12 77 30 338 381 196 16 733 863 1092 58 835 144 86 922 173 96 3883 414 2073 141 210 369 130 41 100 Cer 18:1;O2/14:0 7808 5644 10081 26517 23876 7972 14067 14753 2680 6624 187 2912 14126 4722 20778 7312 17289 7890 14049 3318 16123 85328 27484 5130 11549 11336 6031 27656 30338 12618 48007 16392 12662 1284 20413 28481 2100 63873 9127 24143 3152 7998 36237 5309 4060 22945 1588 13060 8339 45010 22856 28821 7682 24198 25595 33317 33456 12025 657 22299 107370 5950 11539 29924 1916 32380 77217 12608 10469 23220 8427 12869 13280 13294 9271 7162 17302 92703 69129 29388 4045 959 24117 43595 37831 45105 26247 15046 Cer 18:1;O2/14:1 146 158 23324 5131 2608 2078 226 4188 41064 4885 16009 4765 323 21787 4478 29649 263 3846 892 538 15407 9970 1913 10562 908 84 7767 29545 1914 1441 141 157 153 508 274 3657 19205 73 99 1976 430 Cer 18:1;O2/15:0 5282 3774 6092 10485 24421 4206 9538 5145 3729 1514 8539 2593 6158 55620 42805 20813 30431 1573 9732 78687 29336 2149 4777 4442 2378 18831 81293 42041 28260 8057 14261 144 9734 13564 4902 45355 6334 11315 3363 4504 22835 9426 4427 9207 556 7958 3145 26771 13953 11003 3440 20182 12135 43296 17076 5281 7377 27245 72729 6792 4273 10707 1458 14218 33535 7119 5065 9488 12324 6985 6612 32433 3495 3967 7214 53019 51372 12536 1728 99 10418 48489 40673 20410 12684 6074 Cer 18:1;O2/16:1 16089 14818 33002 67454 107076 30367 39661 2357 47954 13261 7631 1079 6290 129688 21630 50752 17220 39214 25971 43644 9059 33156 122286 52918 54253 70620 24278 29245 31486 446272 79677 40242 28153 76754 6550 31452 123189 17259 227159 31417 70710 12062 17845 54615 29221 21023 73420 6523 27815 18560 125256 58429 98972 31691 121377 69607 70216 77371 40096 32889 110339 117895 23978 38126 140517 2577 40444 104673 88053 42915 53160 12112 41133 37021 37541 69190 20169 13500 64661 183044 99147 98138 22048 4337 82977 71807 105976 147394 84138 32184 Cer 18:1;O2/16:2 2075 5054 69467 518 9540 1201 9394 307 864 2488 22016 3262 3800 1482 10882 6124 11810 51889 25395 16536 37916 52271 131 12295 23785 3638 120350 18363 7730 28017 7781 163 12167 25712 1915 27017 11467 7587 2511 4116 10589 19817 54830 49039 14645 3425 3915 25169 2919 13752 33440 14169 27300 2139 21567 158 18144 29464 75187 10361 2820 6636 4550 11028 192 459 38164 49246 9598 944 86727 2243 866 29890 3357 Cer 18:1;O2/17:0 17083 5303 5101 6131 39720 7384 17127 281 4331 859 9785 3157 3757 4333 2600 6174 74063 58919 22786 22376 2434 5848 53157 13327 2534 3061 2859 3512 17174 48598 60813 20676 6072 14416 5164 10322 3553 64891 5827 9410 3572 12067 21676 13898 5528 8668 664 7249 4823 31736 23724 10451 2600 43165 14142 30822 20875 8308 5647 33063 100006 9690 2895 15986 2625 12125 19302 7250 5806 13164 18080 6368 4620 59554 2809 2750 10674 31581 68462 13454 349 138 11315 29710 31826 10341 11768 7525 Cer 18:1;O2/17:1 696 1430 141 25814 270 426 1192 401 1137 122 74 4688 6757 10414 576 1141 717 2030 24292 3959 3458 3231 63 6289 314 2409 2226 887 494 1928 2180 222 6664 1087 6518 557 677 2744 2001 1815 637 1095 11788 9003 109 112 7318 19608 179 Cer 18:1;O2/18:0 40340 26901 44656 20973 210991 29575 98851 2073 64126 20980 31870 12545 38104 67271 17662 19707 38937 118212 48212 164076 17537 177593 196541 127158 67314 18480 87096 31527 63062 332266 264114 69388 17453 53072 9952 27629 66721 36468 142412 38860 42446 40320 106880 159697 43320 23669 40776 25517 61536 83723 279803 108226 63373 61447 666870 313481 116408 76771 89248 136354 47377 166526 83639 30798 158951 17745 76430 225717 83862 40817 58671 46113 25960 22723 160936 14691 28251 87380 169786 308349 31575 13331 5672 48182 65350 153849 111237 30907 98749 Cer 18:1;O2/18:1 54088 30022 46820 15235 108988 15456 72095 99105 12439 20694 7382 10430 34668 14372 39346 24562 59200 22963 67179 14727 45459 157470 55459 105905 21831 59452 38678 36539 239986 76554 27692 5484 33580 3101 11628 35372 8848 186366 17436 19187 33515 41592 90743 20222 3983 19543 6664 12678 29909 167555 80627 55342 30646 185689 83088 83811 58342 74188 29980 44507 65758 80108 14958 83421 9917 70857 88900 74833 27691 62420 15150 30734 11121 116333 10967 10691 62414 394739 147793 15092 3377 2789 50956 51557 73896 768107 7598 53635 Cer 18:1;O2/18:2 14910 9953 25057 4489 19508 2938 28172 69956 3566 4044 838 5109 12094 7359 12460 1233 12281 2682 17646 12427 19032 44959 29558 50017 12390 29866 27545 9947 44227 7820 7627 1639 12200 691 4762 7266 2092 34447 3548 7301 14923 13090 31880 4115 427 5724 1492 4777 20475 36741 18655 21019 11032 34812 26587 16928 26018 25960 4843 9395 19916 17709 3859 47737 3013 20702 40465 39990 7484 24889 4097 4730 3051 20876 3151 3825 25241 162143 31582 4316 1240 1046 23573 10273 12686 453580 3931 20896 Cer 18:1;O2/19:0 1336 358 184 231 11436 164 3173 5002 984 1039 507 7388 6477 1592 5689 447 410 5392 440 46 50 139 2497 3886 13332 2270 566 149 7 14 522 2296 561 487 194 970 2042 1279 101 184 350 727 378 4758 2351 1619 220 11240 1825 946 1525 712 1022 18288 3338 31 2292 2805 2874 496 330 589 51 118 4186 80 207 2249 2478 14154 63 407 153 87 518 5245 392 296 858 Cer 18:1;O2/2:0 17005 1603 13569 3670 34 141 4778 32 4505 1392 28 259 1806 771 391 123 18243 518 7432 1358 4873 164 1409 8133 88 71 208 3194 251 24 2210 147 582 800 19518 3562 131 708 139 4993 1529 429 314 1235 1204 74 1052 1370 2846 654 196 267 1901 5440 132 6319 7144 2779 492 2939 3177 918 28249 4485 433 1215 630 489 461 410 3199 3714 305 106 89 402 984 Cer 18:1;O2/20:0 2009 716 10627 4786 46613 5067 13386 320 5592 1010 3166 2520 14987 11352 1308 2571 543 33832 7013 29031 557 15845 40656 14410 2563 4320 6781 1553 10113 41137 36477 21621 12258 11863 1142 9480 17722 5851 14745 8034 14369 2411 3226 23443 5733 3520 11501 3465 6039 7007 41516 28864 18660 11476 95253 37092 8018 11714 6698 12756 5377 47785 4816 5335 42989 658 8528 51709 16510 9093 9635 5005 2106 6808 14927 1610 5743 16503 12585 83599 7759 2330 148 8583 9974 26184 8223 8677 18400 Cer 18:1;O2/20:1 751 1372 3424 29570 2270 4612 4244 2497 473 573 2274 2582 2477 15898 1770 11226 5019 33597 1838 2797 4270 626 1219 55323 20855 2218 444 3366 3 1580 11434 24904 2868 3764 108 265 3641 949 126 2083 209 293 512 25503 6704 5197 1206 33675 3838 10713 2680 2357 405 8114 17262 1276 1247 8973 2028 6063 6669 4654 1827 235 927 2420 13313 108 1783 1743 17790 41215 2199 583 4132 5829 5828 15896 1465 3908 Cer 18:1;O2/20:2 584 1621 3987 28074 210 1801 1743 1962 222 307 798 324 622 152 2899 681 3646 9748 1113 20115 4696 5389 524 1191 1290 1512 38555 902 859 8323 321 1076 36438 1939 346 274 3361 142 96 448 21654 5656 21286 126 49186 1323 14494 15282 103 1968 3875 4237 1438 117 3351 261 5785 12835 4197 416 271 4608 78 564 30243 25062 1403 2300 702 12013 300 Cer 18:1;O2/22:0 3220 1664 22201 29376 34691 16208 20418 7551 17618 4449 3189 3088 16218 26599 5974 11087 1810 20799 11319 26123 602 2283 17648 47630 20739 3796 20790 14931 4971 24574 48894 33816 44665 46053 18250 13152 27806 55925 11886 38578 31116 63623 4259 20509 50963 18640 8338 47455 16378 16824 16631 75892 38933 46339 31328 109020 70682 22412 55279 24527 14870 12329 68610 8936 18400 107338 2971 23174 105797 36788 32140 28370 13309 9199 25396 33439 8058 14922 34910 26474 80161 34656 10122 1321 23193 28682 69540 22947 49933 39388 Cer 18:1;O2/22:2 321 2403 5682 504 128 235 3023 165 6970 1430 4037 696 1056 18933 1709 5917 56569 4633 431 1504 18812 20260 2665 3188 1649 1590 111 19033 1927 7501 86 15271 1098 3233 822 147 3256 7583 217 9704 1610 5127 3363 367 734 955 3343 174 773 1147 11290 1445 3612 6706 428 1374 313 1257 Cer 18:1;O2/24:0 6483 6715 12772 123231 41679 30393 9210 4981 13058 6417 5742 1352 7371 14960 12047 28809 1508 12717 14603 17221 6811 15339 51998 30904 13094 53786 17253 5728 26351 91441 48127 36803 63584 14611 22028 47304 172671 10211 112326 83986 120216 5883 25936 49760 8066 14844 82071 30980 21698 28564 83802 12345 38540 56083 72965 101581 62460 119223 52628 8000 33104 92368 5208 49957 95795 2980 19265 69767 49176 83492 52346 15925 24018 55307 64982 15989 25527 19087 40462 69012 103095 14918 4488 36016 71638 52972 49302 185674 79583 Cer 18:1;O2/4:0 1505 5984 1509 9524 9179 6299 60 3464 2799 27482 13537 12716 1863 10571 31568 10676 4536 2233 1603 9 1649 6279 13719 4278 40103 9422 4866 7749 2777 9980 2478 4475 588 5380 782 9636 9640 4814 14331 5122 1743 6151 6421 20042 14501 1937 10569 1764 4110 8737 11054 2782 9985 20602 20533 7631 2818 43892 8000 177 2125 7998 17129 8544 10101 1172 3794 3203 51913 18242 70906 5669 10159 10 17287 10793 680 1370 17362 7060 61854 514 1720 38878 2880 2693 9239 1082 1391 Cerulenin 1897 786 2545 168 6943 11243 7614 7500 10425 161 8309 1820 4999 3651 586 3518 53325 9405 5049 173 1490 1176 4329 5075 839 99 75 99 2017 51 8860 1867 130 136 3277 647 88 381 517 92 108 776 178 1021 1392 73 315 840 726 2978 310 81 1366 933 880 29 9148 2263 227 2376 293 1892 132 121 1647 207 8842 130 1082 123 488 2910 5873 299 484 10756 429 128 117 196 Cholestenone 25733 301360 92069 8324 1212366 297625 1048843 502 11369 10000 125331 189744 496551 16823 4455 7763 217913 1118046 388345 946107 390 38560 9779 333881 50450 16024 4669 21694 26423 46997 1576113 1930310 315607 5020 1151110 493 16893 109427 304741 291198 7527 8138 12808 3783 234665 425667 451712 15691 256 12742 45001 3844260 1336604 483948 3144 2217216 40022 221958 12933 15378 328635 456144 460436 63962 68220 29351 61792 26517 16893 237403 23062 23182 403779 41049 6951 613095 5381 2339 32841 86691 1176557 14516 1262 8486 20799 48247 55465 11987 7395 8510 Cinnamoylglycine 4389 3542 3456 458 6021 8811 5639 1508 5820 684 10457 4738 7270 8907 2454 1765 12796 3778 6129 5398 3254 2147 3048 4861 5998 1892 3122 40420 9290 8844 6321 1861 4076 7798 59814 4952 1030 15857 2861 261 1415 415 2276 4737 3476 877 25839 215 17503 692 1676 5337 523 2169 3199 44034 3491 4922 2445 15150 461 6583 3753 892 3661 1507 13596 6906 3630 246 9367 1830 1400 154 19841 13412 24932 10366 33145 43050 1200 64659 Cryptoxanthin 73326 63298 95748 265 28154 9060 97525 3383 61924 100024 133822 83952 27247 27210 39241 151273 94182 130554 83935 61669 81044 73403 207324 143401 6782 79586 81819 23615 175105 170142 37708 1597 84141 29999 733 36691 41016 61 426 108285 59147 169539 71949 46388 26181 73625 74623 94843 75252 65941 6254 38722 79687 57969 11607 44427 59878 70391 65260 197601 31250 66722 56427 54687 23515 22765 1966 47811 74883 82898 12993 39630 82632 9065 303431 91501 50198 5814 124 52354 39894 98470 89768 13268 4124 202 Cytidine 2978 3737 5208 1186 2414 1084 23281 9714 1037 926 2564 15015 33813 6978 747 1239 81 9981 3099 4092 11664 14639 1215 2284 3389 11644 64 39512 88561 80288 15502 18173 42590 1725 124479 26528 11161 1858 26169 484 2824 72135 9810 21144 52510 18916 7154 561 6410 5354 6141 4397 5903 114614 5913 2990 45298 1124 62900 4048 12318 22749 1459 64513 27880 1505 5786 117 496 1689 74094 2931 198 2974 3221 39054 2663 13724 508 4112 8648 572 2774 10412 215 37925 13399 Daidzein 24588 14930 8310 205 852 1987 12491 10466 99070 369 73 4667 1998 10547 1167 2933 45 4695 5077 5426 947 1014 7110 6478 746 14089 93 203 208 383 4644 1211781 429 6395 450 3794 87904 2657 2249 153 4203 61606 9432 896 287 29556 53860 57 38161 8620 7059 252347 10194 60038 24135 1129 91455 51263 5924 129 149480 454 3799 2658 1574 189239 636263 9708 2114 5009 122055 49689 1769 46908 9157 4810 1871467 D-alpha-tocopherylquinone 17843 6312 12813 1272 5951 8007 9008 590 5506 14612 22904 2254 3756 3110 2458 26222 6265 3625 3966 2841 6562 3928 12784 733 198 1018 6403 1787 2849 3047 3098 15 6029 558 851 4043 10403 238 806 11472 1628 8635 9043 10191 4371 42 6043 3414 2975 1220 595 216 10082 9503 5447 5008 14543 455 1893 4539 61531 2189 4246 1178 7447 14136 13473 680 6199 11050 3289 2730 4885 2047 119 4301 12498 4132 4681 181 2886 9838 10010 5615 2729 122 1694 Deoxycytidine 1983 3424 3039 1498 485 1575 4979 1933 37 2041 2078 3415 3468 1762 878 1382 1402 1015 1346 2279 2040 803 7076 10090 12448 6343 6437 19357 7893 10960 18161 6767 4196 5068 118 3351 3002 3593 13054 5521 3910 3239 571 8914 11664 2488 1128 4960 920 17494 2792 667 512 311 4290 2861 1094 322 268 12941 3629 4040 4472 101 286 10135 2056 312 122 2022 7305 10838 503 1905 120 7606 5114 742 817 1360 487 4234 7329 DG 36:2 74220 11284 2289 165442 517 85756 2493 5076 6617 3854 3200 67785 107610 10692 838060 29137 3511 381058 27389 9160 7182 628825 5079 21934 109983 34441 38331 63052 2350391 14341 42068 29102 10393 5608 11543 1343 15832 98314 6246 6716 66428 4904 318044 17234 19715 53297 19769 1752900 10694 2396 9186 8189 463256 88119 1973 28902 36381 11761 16881 22383 469920 66374 13971 1764625 69767 472 31819 1294130 6090 21031 86637 23200 13288 4344424 56337 70040 59640 2966 24965 42190 2226 129122 4467 6030 181427 84021 275693 51874 137627 1411 DG 36:3 106512 30801 3409 76439 247 96316 6072 1025 39182 7484 196312 229031 20923 1200486 23874 2425 768857 37338 28512 2043822 10967 58183 352560 35582 65002 128672 3774809 14090 80968 39368 39011 2754 39220 298 58058 225400 11632 13238 68463 8393 504608 32454 18165 152904 74330 4861259 13671 7429 13291 36606 803492 233341 1475 50528 70128 14881 34814 26922 884699 133016 28821 874015 151964 1031 115496 389936 11489 24035 86759 78577 27849 2321628 54738 42764 251757 2210 107282 225761 5071 98070 997 13261 295192 260771 499056 126790 141645 195 DG 36:4 100870 78616 10697 48000 20901 55586 16195 153 1675 102962 25056 259709 251704 53828 495052 30343 13061 425229 73618 53419 3898774 24320 122288 566051 49043 100781 112913 1947694 35707 111092 66282 148886 2682 96452 131 101483 293046 35166 43616 49209 26038 315289 66074 29093 274389 170260 2762263 13076 23618 43121 89973 1137069 261359 6116 103491 139446 59983 97199 45448 665650 209802 54662 546176 164560 5368 309338 241042 19868 54064 81689 193732 87547 813427 79442 52333 472996 2756 227152 881225 22181 102859 1001 57319 156008 339091 680317 143996 88868 386 DG 38:5 248 264 186 18448 4231 6403 1644 12 179 284 1277 155 295 130 4144 13108 369 417 4532 11 21910 2592 10644 5178 1859 35512 1610 1352 1841 18491 19023 2256 3575 1030 4861 4681 19600 2699 1042 44142 5654 11270 1193 1951 1584 57431 10259 93 2032 2374 2 7587 6183 4510 8493 8933 4199 30793 24723 19479 1466 7620 26717 673 13083 5142 3582 14868 48318 20779 2879 6652 19390 32763 8303 4540 2875 3979 4416 67492 11133 3393 29275 2864 2268 16523 99265 6995 Didanosine 2920 3510 5728 72 15119 11360 23653 30 359 12536 23525 48295 4621 1329 1018 19304 35045 109290 40885 1810 5174 758 3946 3203 6 170 3458 65143 30617 87 102714 6 53121 131 51421 59825 165 53 791 18459 42405 40279 51 33 33043 65 13813 385 84538 58133 42 22664 10 747 51420 33 44 262 96115 85 302 6 314 171 5775 28376 28 10 5974 170178 92014 Diethanolamine 1000 2816 1981 3196 1425 2412 1850 7800 5188 5633 1532 2320 3393 1150 1525 1356 1117 1268 1510 2201 10860 1487 2763 2107 2404 4488 1578 1865 1929 2506 2066 3295 2999 1699 2029 7058 3007 2837 1612 2785 2975 8910 1722 4765 1290 2984 7954 2334 6594 1843 3634 1753 2315 2464 4846 2504 2686 1836 2471 4229 510 1701 2418 938 1903 2390 3015 2841 7900 1831 1105 3942 3305 3869 4188 118 3531 2631 2618 3883 827 5090 898 22937 3975 1498 3095 2221 4590 7902 3353 D-N-Acetylgalactosamine 1002608 680493 739186 1358041 3188670 2216478 1795141 369633 1758544 2453462 1378688 620394 746450 1022548 633344 2413588 387945 559313 310568 1299924 757222 1242411 783185 566216 689787 1181089 1036834 1236080 338079 812411 468220 573318 985836 5219165 1682914 67812 3557229 351882 331926 916316 1485417 3649605 779697 238046 817437 531824 413999 808720 1209628 1464273 562421 1990639 430637 2785851 954536 260117 565310 1731123 507318 543450 169550 863331 864579 494116 1109315 959690 972498 2478901 2128945 390760 1710944 1963477 1188302 1746990 166350 198611 1151528 3027858 1512058 753994 562539 1785157 920102 234978 4360911 2327785 631879 340007 1317439 1347165 414383 DOPA 284 231 1967 3656 253 968 282 3514 2565 6824 2908 32 8 17602 3993 804 477 349 47 9120 324 14693 9378 227 76397 4878 5004 308 36 11932 2123 27 2555 3072 62 26 2249 209 19441 139 17 19196 14436 14 315 60 9822 77 563 17 42 15568 3285 150 1942 271 4881 1460 141 27879 13794 D-Urobilinogen 52691 505024 154392 21 18608 646 38453 392 5594 115946 27307 24122 855500 880881 36879 32287 37469 37617 10008 218914 138916 238 86801 14805 22125 75803 25942 97753 515725 97212 71792 339747 237 174047 842683 262 13819 35078 298 106 32162 56803 704333 3545 98673 14296 7511 35953 133958 147628 290133 3957 554632 574902 4341086 1863 190 1201 6245 13375 2739 11955 445939 154015 2582 482709 5114 662 1318066 149463 5573 81 4949 17664 42064 553 97037 266645 5635 89 360 68784 7809 24995 79639 407 83 40 Genistein 36449 56282 24678 5768 651 1846 57325 6571 30981 7096 8558 4421 124640 42755 18117 5342 7532 20880 5931 4057 2433 701 5826 11779 390773 1403 27422 34853 836 3335 21597 1289 107774 1624 40994 3062 485 256523 193958 8152 8362 43874 53 103911 2525 91349 15398 76623 132 5366 4162 669 2073 168805 22628 8093 32121 36314 98334 18395 63113 6942 1424 108742 81 2451 3356 17120 246316 20539 2425 10517 102848 54146 132722 9146 2665 9719 1132 837219 Gln-Ile 1910 5792 4414 110741 2528 31568 18588 252 6570 16062 7920 8583 41900 62572 273659 3066 6474 9117 5512 12818 16315 64718 26685 33876 24463 151184 16860 19783 2359 12666 65175 5846 9007 6409 62964 5572 51745 18747 3775 112631 37210 15627 9577 1138 10060 7878 38760 82311 2157 80302 30003 10652 83951 46401 20955 18634 30649 175723 5398 37034 18235 8583 10241 117705 11285 10738 14554 2749 50817 139097 55819 7035 35703 24893 2147 2133 254780 63838 21507 4943 4356 59314 6117 14949 92898 3774 10959 10017 869291 12762 Glu-Gln 5049 4146 6720 38408 2611 15214 30444 1602 4631 12198 19342 3850 9680 49780 64136 37152 15473 32635 12601 16697 11380 6216 26719 5745 9438 25227 25009 56029 10441 6913 15352 193458 3874 2255 5510 85670 9938 13500 40076 8014 31702 16435 13811 27872 69434 5550 10592 11179 22732 14855 41471 54345 18127 20436 37818 67634 13447 7574 69077 132367 7300 15216 14858 7135 26341 63918 57127 24358 28823 11268 30440 7907 19762 23109 26750 48733 54447 205524 11377 12918 21952 25308 915 3554 20767 4825 5713 27094 65060 63658 Glu-Ile 8859 17893 27173 223555 16513 122909 31399 14371 1811 28255 42546 12157 30811 91244 45301 251982 24795 37942 23883 21547 25592 26155 56686 39840 54915 28434 233197 25123 17858 35997 77009 62731 19727 99515 54529 203865 26862 136338 30508 9802 232759 105590 39864 28288 20165 21572 47775 65686 138858 9546 55102 52525 29446 30353 193370 103016 58009 119873 131799 57857 27173 32911 27252 21375 159110 33834 24430 20783 25858 73694 272459 87333 39480 81488 311116 280 13263 131423 175260 35770 21141 34485 193224 21207 21857 80217 19822 25656 58229 111447 126047 Gly-Arg 1384 6464 3198 41600 995 2889 2623 34 3738 6093 925 1288 31986 51387 68620 26 578 355 439 4513 864 62749 5901 11992 3562 26780 5502 3860 7402 4200 27763 1443 7366 931 30679 13973 19550 600 62 90752 16957 2420 96 55 902 2170 15850 71945 17 10309 13325 1786 29178 5431 8134 492 4458 5044 6307 2215 738 114 52 8378 4908 8126 5326 1639 17902 72569 5828 1898 62894 22287 790 55959 81321 14171 388 749 7340 3855 13661 749 326 648 16759 142656 11648 glycidyl linoleate 60700 26428 26806 32678 1031 19869 16660 149 9260 26518 13126 48562 45522 38386 197351 22630 7054 147549 21409 24754 294 413832 13477 46596 102883 17286 27918 31262 425374 15907 89154 145805 62343 8003 30561 2144 30107 49557 16176 13424 20811 19945 72316 76254 30088 59574 38057 621286 6366 9212 23071 41706 125722 65645 6904 57491 41492 46296 22490 16423 305541 102528 39068 132112 39907 8729 104689 57991 19377 28423 31864 36614 58609 208161 20737 24720 75686 5796 53365 86467 51140 39999 3872 25936 68137 68475 112138 25810 37100 5142 Glycitein 1796 1454 6515 203 971 2698 1051 83 1247 661 1814 4965 1138 513 78 11626 495 161 13821 20179 216 1477 7752 314 193 87 823 8450 9627 1670 9902 5129 400 6186 4438 3413 1600 896 54 951 181 427 1369 13466 106 5639 6175 1671 851 673 9201 5012 618 612 258 111 554 90 19272 2364 77 128 348 Gly-Pro 15365 32195 20783 106169 39133 49261 38501 5643 5491 34221 20241 28540 31624 39242 21728 118430 7859 17739 8505 76894 11744 25207 19451 9831 12841 6725 116680 53765 22189 38770 47164 66794 10545 299602 25525 326210 58082 105446 35336 8375 107620 58749 29790 14129 42816 40103 26634 32236 74726 19882 15506 54746 25332 15846 106964 34871 22508 35001 63601 47067 18400 26683 23340 30792 68105 82316 17080 39590 88143 32737 178581 46761 27186 46660 128697 44919 50173 100202 13936 31530 32166 140030 40779 31827 45504 37314 45863 106849 28506 238269 Gly-Ser 153 90 115 31949 5058 1558 3902 3245 1218 38 224 4636 13336 46675 50 17 114 9493 9063 818 1926 229 60929 1048 1354 12954 27916 441 21746 242 27058 20264 314 332 72 12516 42010 4877 13885 78 8098 18398 3211 69 882 18546 1568 148 35 14171 961 81 3037 662 1147 57321 22683 5501 24509 32631 33782 1880 13385 910 2478 1788 2067 54784 7117 Gly-Val 4393 13887 14050 52843 4010 29750 13055 9875 851 17203 16885 13045 14361 15540 10088 63269 2026 6201 4480 14098 13551 25992 25136 11502 10832 5972 50911 12134 14100 13108 11332 47210 11227 60886 9090 88312 31606 60790 15669 4616 96767 69278 21622 5359 12303 16002 15252 9292 37001 2521 17035 22326 19625 14149 115938 37053 17463 39971 56600 14748 11880 12351 23120 16500 48290 25581 8958 20257 38256 45722 74948 21100 11390 46997 96945 979 3294 51254 82324 11787 6763 10501 75153 17511 18437 50035 8337 14264 143455 56873 84026 hemin 156704 25964 7587 13923471 1377293 17169867 558903 443389 765940 834734 4266128 26032 1034 16018 725282 6507859 1950114 42647 93280 5410 20 254 2742126 1734275 333160 550140 8198868 52268 157348 49954 47417 1904129 145829 5621245 11110 37446 405440 8014516 8037 2818757 4676313 1273951 28303 1585322 22003 22788 29538 658666 332531 114596 539562 256908 19924 959224 1815939 232346 309785 1585563 146558 1621574 4708 202762 2321485 50855 4430561 1303320 17092 1474347 444124 7619174 4511861 265985 154534 3250204 3629579 707613 2586163 7545697 223441 74559 185208 1340928 153252 611048 3238408 91594 83670 4769430 4645155 5751552 His-Ile 116080 133 26976 318 2807 51 6378 4057 5541 11255 223178 519 53 2403 35623 2635 4379 484 212921 2181 842 859 17866 37265 53 201264 63 46043 2905 117106 49558 746 1209 2205 18667 64555 10776 31195 131273 3506 966 10406 26746 13103 1879 58 658 80056 531 182 682 49113 357859 6781 18530 92195 125382 218674 2264 49624 6637 2641 13430 10231 585057 59104 His-Phe 139 90 50292 10875 3301 1897 2063 801 5342 98158 225 73 53 23698 66 180 98130 950 2 26 3911 7256 1 3852 26 36419 272 7 65732 11304 38 92 5 123 7541 9026 116 2583 2373 96 14564 20674 3 45 2171 4561 1663 2 46 92 35108 637 1 1815 52 37053 179803 1007 21355 16362 7 46124 81671 58 6579 143 9487 1 5206 89815 45185 His-Pro 3801 7353 9169 51554 5165 18352 16318 1269 2335 14758 9244 3766 3652 25435 18495 219078 260 6576 18294 13039 7929 3086 32725 26802 11167 9290 266973 24702 17995 9207 16834 29449 4140 145185 8894 114707 57283 111402 29282 7715 88273 30862 6619 6981 7170 8990 10239 30551 121924 2393 13737 29144 15633 26835 84797 17920 10436 11446 21062 52832 11782 14609 11275 2922 128535 36947 4387 73042 40592 18504 130915 39792 8140 30044 120454 10901 79711 261336 5728 8179 6802 37953 12592 30921 34115 22077 19677 90830 211092 603567 His-Val 678 2423 1657 70465 1320 20818 7630 6406 825 6495 18374 1267 1930 12390 8595 147259 2362 1161 1829 4035 5081 4580 36888 6383 9888 3919 155896 5660 642 3229 1531 19550 159 55258 775 63689 4997 55319 4341 316 81753 34174 3094 4264 779 1583 164 15003 31074 59 18205 564 1439 24732 139156 7775 1306 8586 14815 19106 3072 988 14022 369 43948 442 1902 911 3625 60783 149291 3183 428 54332 77008 93 72998 131853 4485 996 103 17363 9298 9607 7642 351 374 43841 451657 140065 Homocitrulline 1936 7711 6963 91 433 1960 176 1716 609 2299 9865 2384 406 756 355 590 4034 267 104 212 333 7031 6196 14063 2730 1340 204 241 11443 142 8959 237 112 2644 148 11106 120 3353 1928 314 1107 88 938 3690 987 1996 2531 1133 10934 179 1258 2343 2041 174 295 857 948 231 320 106 571 15288 1644 876 510 146 389 2107 103 409 Ile-Asn 2026 6768 4545 63816 2143 27493 15214 9155 685 14187 27784 5833 8382 24500 24302 121065 3157 5140 5998 3717 14704 6963 47178 14697 22323 6690 89926 7452 6750 7231 5658 41232 3432 2348 4258 43219 17507 46962 11165 191 111811 44669 12093 4418 2835 3670 2244 34902 72962 1887 38062 22044 12189 41994 53273 21462 7609 23748 66603 5152 9268 5293 7332 3105 67011 7628 6093 10912 4491 47950 124555 16409 3197 68956 34295 38 88760 214484 18794 2583 558 19147 23103 11898 15548 1613 3835 12797 211086 37964 Ile-Gln 112 1237 243 108768 154 5369 2801 10250 1189 7873 2873 291 636 4647 11733 95978 262 370 219 48 4692 486 17987 2232 4184 296 106816 662 12 191 248 5988 653 10072 230 75105 2241 34014 517 170745 76769 373 808 22 31 25473 97650 13802 628 1016 7677 17894 917 335 1596 59172 3696 326 22278 211 3256 866 4081 117456 8854 140 15746 104224 707 34442 117470 3395 18229 64099 1978 1524 123 29058 406810 24216 Ile-Lys 793 3936 3671 89812 1718 9468 9754 64 2956 5556 854 938 13224 37602 180049 565 1333 1397 271 7993 3500 50805 11797 18247 4708 74888 5613 7509 3530 2267 14977 726 3119 1411 2415 11701 18258 2732 348 25385 33081 6328 199 146 147 342 57452 112728 225 21842 14327 3416 17725 4621 13593 2590 8439 15559 3205 5752 1319 702 33069 2240 2941 3574 341 15017 156489 33623 1092 59222 297 156 68630 155178 13517 3505 33 9464 4635 10062 716 2584 140 243798 2962 Ile-Met 4 215 13850 1528 1396 756 1303 79 217 3272 5906 21497 407 78 148 157 22 3365 1496 2229 116 7972 513 1537 167 96 1221 1166 329 540 1980 365 2568 887 40 14051 3076 295 383 200 742 34 5724 5714 1195 2721 1437 673 1527 1267 1039 172 2003 11318 12 21 331 65 315 3091 211 246 1058 1101 799 20453 1015 1507 3100 960 5285 5265 1488 1440 1959 6818 675 2197 710 778 437 49791 790 Ile-Pro 22714 97636 274400 575284 101599 225906 302336 44019 65822 193242 83554 51856 82574 218090 130273 1131776 36704 100107 54378 457646 89025 150153 255495 197680 203887 138175 1207350 375794 99622 140461 265335 448083 52338 2033761 211495 1736428 698824 887190 350061 196318 595851 460679 207608 108569 93356 144924 169842 347022 879157 50823 187401 449290 322533 373321 1507325 240117 230216 214797 809403 841346 82704 329794 250100 197996 983066 213711 103597 599964 906593 197521 983216 673361 168803 539734 1432597 138711 860895 1782552 152302 209798 135445 951240 339057 375590 441030 479134 600144 1228266 629512 1485086 Ile-Ser 2119 12253 5478 198003 12567 68033 16622 28058 4295 36786 63485 11813 16503 32576 29590 275387 4559 7154 11942 10682 25348 10749 48935 16191 30287 11176 235400 6657 3202 22985 13249 101526 2807 68717 6771 173065 14838 134998 5727 370 248755 153530 27193 7641 4474 19798 3574 66077 142547 2929 50009 29567 19336 17474 226412 65230 14207 52661 224383 21966 15725 6743 11181 6100 100755 8603 4939 11306 12298 33779 290120 32422 3339 140408 227921 5127 1013 123593 253692 21382 4174 2762 83070 44343 8331 19121 2217 3773 69587 370523 155552 Ile-Ser/Ser-Leu/Leu-Ser/Thr-Val 116 1443 646 41416 374 13566 3618 15530 2779 13767 9195 1508 1816 4442 9204 87870 865 107 636 170 10011 303 25520 2110 4262 2467 85252 1894 238 1849 1679 16012 119 35895 995 38212 3913 27465 995 129 106279 53745 1426 2335 454 1125 609 20365 54658 17 11237 7663 526 11714 102357 9326 1010 4366 45888 4068 999 1646 32 39776 2255 534 5015 17956 17966 90538 17820 767 46061 112407 63028 205782 4169 1070 793 22434 32313 2821 8388 19 77 74430 199561 102951 Ile-Thr 1548 7160 3278 78091 5072 37416 17429 6044 670 15286 32814 5905 7877 36822 31782 146273 3763 7480 5987 6440 20265 7356 41549 13641 30249 9122 94417 4576 1237 5451 11938 48853 1374 32972 6655 131125 8650 47657 6693 425 116754 70550 10113 2711 2126 4929 3645 61559 82091 681 47158 16655 9735 25479 72700 33090 7170 29489 122196 11861 9049 6646 6012 2591 55610 2317 5238 13603 11080 23335 130251 25349 6076 74744 55914 70 103893 126641 18953 945 3733 39329 9578 7036 10423 1042 3609 10799 153910 30071 Ile-Trp 359 3612 1416 150562 1009 9258 9488 1920 455 7992 5481 2019 3739 10192 24440 250049 305 197 870 310 3518 603 28912 3495 12349 3421 245411 7438 355 3598 977 16562 175 7930 813 109184 6982 132479 1958 53 261132 65225 4392 16416 1578 2208 77 68364 117730 1792 43349 1689 3814 17935 31901 7022 2583 8411 115781 19218 4156 787 4865 409 60982 2666 756 656 2096 19605 237124 8972 107 36879 105117 251 3 49188 61193 15424 1465 572 74003 12729 13377 7093 276 590 33058 445430 33449 Ile-Val 10533 37628 17061 685059 19410 126453 63126 30783 6812 89663 124736 32838 42617 124647 172632 1043936 8113 16846 30307 19518 99754 21683 265877 79754 147540 29537 785811 37079 18752 38968 29866 221905 7441 120048 17394 388674 42625 177964 21645 4986 1303854 454451 73246 26519 12637 26374 5435 290009 579857 8932 176957 55279 48832 121748 423738 172940 32625 93151 572167 11495 60404 23182 22127 19889 349722 18460 22847 48544 17078 251444 1345906 110099 8196 320580 361419 27553 2423 685049 1005670 85933 11475 6684 206365 37164 29660 52291 4790 10869 87226 1524010 244591 Indolin-2-one 9 258 7 7251 795 275 25 208 195 11198 11784 5073 63 21 6620 1548 642 803 503 174 935 22889 11394 59 12 25 1216 1540 12890 2832 32 6 60 42 1406 584 547 2874 542 16015 68 31 353 149 982 132 334 351 15719 12116 369 86 8420 1897 256 19 44 400 705 326 2338 14790 261 35 1597 49 2409 168 10154 11933 16038 isoquinoline-1,5-diol 113598 52643 51840 9104 34424 17099 167516 486 4981 32108 7930 49100 213854 30652 43435 2716 19260 14635 28746 23319 37157 26495 24100 25941 101170 17811 5118 18740 55113 258385 88 315 18992 270671 35252 8398 115575 5025 6262 10881 317 1668 29532 41659 57424 23697 17869 51665 9637 70066 26481 14480 204588 152215 6744 11673 21288 9777 33155 7251 12109 10568 7925 9573 29878 138216 15507 212785 44768 30559 3222 80027 939 24569 6553 888 35 14544 97445 74106 6775 56200 2834 54322 64385 17989 14050 17303 99486 38910 Kestose/Maltotriose 16347 10181 7191 47526 4112 3987 10283 17381 46054 3120 1205 11648 65116 18245 145400 1307 13755 45332 34744 18358 67051 5207 4247 3159 93158 3649 34402 9939 161098 5419 7915 2819 7674 3954 431953 19018 11851 83 35244 147007 8676 32191 343 9173 3980 40788 7139 50737 6141 129839 8757 4854 3939 10953 15564 3983004 2354 6132 11858 17678 33559 27028 67610 46313 21005 53583 8169 3477 85176 3299 8180 136201 11657 9562 5406 58484 28253 28691 32080 17111 550202 66533 Lenticin 4518 22030 980 88442 11008 35727 3442 43 56 3942 3104 1973 20057 6691 5913 6722 1406 2010 2392 87924 22428 18824 21811 27930 617 6260 9967 945 5860 4900 1601 45844 4858 41314 16884 25525 527 1579 14739 45804 4152 4376 5009 7456 1194 40716 8546 14732 2207 3060 1154 14919 27744 14204 6212 3233 68668 12989 291 14500 443 25882 14903 1545 1485 1358 2841 16173 2205 18584 10124 3103 6132 4524 367 37 11096 183 82595 15012 4580 46162 12350 18785 65911 25435 39179 Leu-Leu 11808 34445 14817 594596 16878 105495 67605 10126 3220 55663 74815 32593 33701 126573 185268 820889 9461 14697 26251 13353 82971 15265 234230 87778 157296 33027 518907 42241 18190 25722 31445 210882 7195 59920 20197 217062 30384 162928 26136 5192 939328 340664 59760 21491 8830 19105 3916 266771 529190 8527 189544 32508 42285 120987 186511 128939 29085 86588 519736 11361 84341 24151 28914 19636 272923 13281 23503 16099 7226 177661 1253840 82218 7609 230257 211346 3839 517373 566219 115428 12940 7196 197418 8416 40221 42288 5763 11492 44083 1977188 69848 Leu-Phe 807 2171 1531 118003 2008 8346 7022 1750 4873 6720 1660 2657 11216 19827 100350 2169 550 1126 313 5595 1037 23934 5703 11019 2902 60409 2307 2150 994 1864 16192 907 2554 1677 8086 2666 21426 3265 369 106428 34907 2066 2936 776 983 110 26490 42309 2309 19907 4579 1203 11111 10255 3786 919 5916 71839 154 4146 1636 1710 622 14727 412 1084 1024 2108 9033 129536 7845 1023 21800 18109 70 26580 43883 7360 6296 820 13229 145 2739 3554 287 956 3478 273597 2166 Leu-Tyr 1108 5190 1544 66345 399 3230 3911 1062 1224 4013 2535 320 1232 6659 14714 40348 748 279 521 57 4200 2207 18544 4887 5935 2826 14200 5195 8970 6969 1065 7815 3290 1213 1056 2581 6631 10880 1953 321 30163 11071 17417 1260 5905 6305 1124 9986 22990 850 8986 2646 2916 16152 6542 7084 3811 11349 24556 167 168 980 6297 1116 6079 9482 4602 2165 4704 5030 36207 9669 1432 12776 5282 660 8700 13899 5052 9890 946 7300 1542 7365 3058 1687 3450 356 98105 843 Loperamide 4291 7271 8841 505 260667 677 747 612 231 550 1284 83 668 102 90 562 LPC 14:0 3154 30235 585 428 6091 14810 219 12 2719 3 8 11 72 576 189 6633 4816 1234 887 20 431 840 131 386 6 95 570 179 9 187 341 2972 67 113 2642 138 3 51 886 1201 2999 303 7095 44 479 493 4792 2683 877 631 112 4447 7447 2446 LPC 15:0 2078 168 939 30813 1606 376 277 72 990 917 489 6225 20349 194 968 287 1298 508 7720 78 1657 612 1343 817 107 6975 13303 116 5623 4509 636 235 118 2807 113 1262 168 1555 2742 2572 739 10193 254 9754 365 3263 2682 10476 1436 509 19085 3774 2025 164 13485 12361 3188 409 272 740 10108 40375 2553 LPC 16:1 9534 63 40486 741 700 272 18053 33841 702 1047 225 2054 7 247 4814 5904 1793 4974 769 85 353 1152 694 730 1112 25105 39 14994 3330 6375 14016 132 13516 176 1791 666 2792 5133 2953 10 5 1848 11624 119 LPC 20:2 92894 1879 5223 3517 23308 111429 74 18194 579 47967 5 2 3 2401 1917 643 1780 86140 1 19885 9366 10 2436 18331 3787 35 2520 65 58 2309 2583 3552 97 83 34017 2396 68 1 25292 71 5 1 40079 47912 50577 4078 25670 146 11201 1720 30860 14567 992 5322 3 5531 44985 41015 LPC 20:3 7285 53097 223 2810 163 433 26429 8158 70 237 2084 58 7379 33940 218 9126 18 3111 109 4079 5 158 30 306 38 2207 12 296 6737 6065 44 5095 4498 41 365 2 4419 1649 18 187 267 465 1159 645 76 470 241 387 2042 326 625 2 2507 516 10 281 216 2395 2942 8282 20 1555 10174 7 235 1747 4806 384 3 10 2506 1318 3474 1538 133 33 5961 3614 2888 LPC 20:4 4558 14130 421 131 1349 185 5655 8950 75 1208 5573 5 148421 2522 1856 603498 512855 47577 4163 533 82449 7977 23399 2092 22404 12725 1477 574 55964 28802 54078 35836 145161 5096 93944 50663 32432 30945 68720 11053 5865 3230 113210 1168195 85279 LPC O-16:0 3006 3143 998720 132635 150735 2336 46451 26044 103766 49164 15382 201210 1576587 2832 267 11596 200776 55708 83212 10593 1095384 5896 6096 6397 19283 160626 1321 249985 1091 86392 85240 803331 360 37461 1318511 991486 978 91497 3371 7608 256412 112540 846 38814 65568 851 84975 274016 3381 87933 35033 103532 329738 171180 55268 2857 380419 103892 1364 23367 59833 589732 958408 769922 3489 118852 1447523 432187 288548 542317 754 36504 3894 2023368 306404 80524 244742 40224 3990 286438 1068285 1775088 LPC O-18:0 1486 1314 846335 173912 226252 2999 26277 22362 74994 130739 4242 100397 825821 5105 100 6450 159367 47710 78387 8855 735997 7508 8094 5307 32113 108836 597 196795 240 44119 78849 635372 48755 940633 939424 866 55190 1837 11192 302254 80113 199 47344 115168 124 129903 152243 846 83906 42472 158510 209180 206285 60325 1860 304479 91628 75 23222 81596 308180 511670 886104 5004 135594 861348 449613 292936 431608 324 43571 5070 1418842 101116 79201 255578 57305 5045 130526 439419 676752 LPE 14:0 1476 4774 5942 3760 755 1411 2100 289 15194 19153 14152 1195 9344 963 1027 6791 17720 11592 7707 3329 1585 10783 7195 4503 1169 505 2861 763 9127 12170 3850 2171 11608 4053 16902 675 51 1025 7993 17720 14296 67 678 6700 6683 13359 29781 9236 17861 1290 8195 8922 975 8684 7069 3030 958 12241 11781 32187 4189 10538 2061 255 2503 6386 3764 2951 2962 20246 1344 21751 1873 20 31 24908 6210 LPE 15:0 36729 3733 74586 46572 1577 49011 11371 11150 27874 4371 412 165952 207772 100787 6252 29408 71210 12563 9473 45672 81348 83325 42953 33515 22290 73879 106600 131851 23579 43081 1154 31093 71885 64204 86364 74039 48501 202748 1819 5919 3252 26497 46004 34831 51887 4111 2526 19318 44564 100686 173673 145258 117032 190813 162667 102855 38593 30152 38260 21084 3124 74633 81841 187039 67339 53478 938 44054 44545 43371 33278 28687 2336 230447 10350 146214 39170 3800 355 93547 48946 LPE 16:1 87 353 2966 184 44 84 1821 5394 4947 1115 4035 612 896 734 106 600 737 260 109 3678 10004 10870 430 33 1523 584 56 788 475 359 439 2612 1412 7190 377 1257 347 3034 352 30 3463 17533 4087 53 902 933 108 956 344 23 12426 3011 47 31 116 9027 LPE 17:0 4510 690 8432 63239 1682 7286 2167 2048 702 3563 1049 26822 41888 38742 620 4462 12678 417 1465 7027 6233 5535 1456 13659 1713 1314 3880 13573 9796 5113 2641 5396 1163 3803 27553 7431 18843 72249 23934 29670 6748 628 87 6966 12181 2042 3846 2958 2277 2957 5506 23971 17762 13410 14314 6546 23236 14456 14788 10845 10891 38530 2109 372 8821 13437 17043 19625 7376 3888 12842 2191 5338 9878 5679 5451 4594 335 55649 1986 2778 10948 8565 2713 194 37622 29812 LPE 20:1 49042 3676 486 391 228 15394 57229 2319 384 13076 764 2821 28239 19 655 2199 5 1349 115 10842 74479 29031 11772 1376 84 88 11331 3118 959 953 491 3350 1444 38 1383 445 6636 20815 550 5680 38 27690 1008 23433 60783 33239 2218 19647 1370 1578 9974 5511 304 33733 1411 1376 5242 7 27630 28322 LPE 20:3 65 4 94718 6746 13598 22070 3318 7050 3304 376 11655 45966 1884 80 23203 1767 5033 49354 461 1731 526 8749 155 11031 5692 458 109775 242 54 67294 96237 1 4410 472 35315 8811 1068 3611 2954 5494 12639 4125 2505 8966 21411 4 6644 775 45775 5392 447 2835 42667 68233 64202 8976 64217 15440 19973 18836 1331 87317 23565 8520 24114 350 498 2967 96506 57611 LPE P-18:0 or LPE O-18:1 34870 26361 51536 5109718 343313 871352 33609 177146 92502 305949 383658 8907 13138 40561 922635 2680566 36252 78000 342794 8684 167 26496 953271 276593 460161 85827 2732421 47054 36025 70016 228881 487121 82436 797262 35747 182728 296391 4728685 42718 51073 3054269 2395064 79696 318633 14361 6478 159507 1372451 402764 1731 391571 403505 22743 412389 485965 18216 679691 229721 426255 1196550 5282 745019 113649 53703 1671886 315384 16327 144071 276872 1238819 2416214 2560048 76398 614738 2186261 15801613 1058345 961333 914464 18806 163152 34173 5511275 316528 347714 1129504 179489 30490 138744 1436330 1912291 Lys-Gln 560 466 176 64718 130 6133 4830 183 3529 481 458 7368 30604 175463 228 206 34 3903 2734 69557 5429 8922 563 124818 1582 4783 341 101 7114 557 4943 19874 1334 21896 1920 29 33061 9573 3044 297 15 52 24080 74907 138 8684 8399 267 19524 996 4734 151 2058 3394 178 948 945 46 53 35056 73 1109 1309 11337 50844 15301 118 23958 21038 64422 94141 4183 8431 2845 2614 29 624 1613 76511 5504 Lys-Gly 2113 3056 2765 147207 1415 22607 8842 1236 204 7951 6795 1721 3297 15441 32597 277444 621 1306 2987 1271 19858 4483 79763 6567 8635 4855 230221 10719 8129 10402 24463 20168 3497 22544 2865 47349 21255 63779 4882 4031 152081 49657 8551 6489 7115 2462 8287 23497 88256 3506 13120 11304 2053 17769 40696 14453 2717 3646 80120 4868 7515 5729 811 2747 126239 15714 7065 12131 5386 130516 268744 23516 2607 77463 17754 940 1541 78447 208734 6470 7844 969 28125 11821 17701 21789 2539 2747 5779 38331 38396 Lys-Ile 2004 2796 930 254269 1598 9666 12712 3688 6329 3569 2418 17237 38220 490743 1079 4112 3943 2121 12541 4745 91221 28421 25818 4540 299178 14341 3629 995 4123 27323 716 19434 2590 70252 3720 101843 2016 3100 278383 36853 7599 5638 1458 2225 44 44833 137864 690 28091 3980 5699 64280 19971 15280 4802 7041 73881 2947 5294 7790 2147 2225 81302 1338 6946 4284 69 56212 254805 32116 2620 25165 28333 440 351312 101041 15115 531 93111 16007 12521 38 2206 3644 416054 8403 Lys-Pro 12017 31600 39226 435692 29728 33676 104320 11531 8383 53943 18308 7870 23578 70540 53490 502754 725 25880 20407 62487 36222 12611 100277 27324 37965 27370 769323 93409 49981 33117 40048 81048 9019 734152 32409 474805 224049 302273 77521 32957 221814 81067 48460 22015 32089 21932 35507 108036 329081 17151 43556 101186 71023 53335 397515 52037 27193 19124 116451 115370 39638 49559 27882 36695 281408 94566 17690 129120 160616 55558 259175 146604 30029 143669 517784 17838 174444 656077 32468 36124 21036 111261 54519 71189 60001 87806 113088 208512 72868 1203213 Lys-Ser 53 453 226 79328 165 4286 2088 45 406 2444 37 372 3525 19647 152620 74 2433 98 39811 1504 2451 167786 292 86 642 124 4022 3794 11809 1092 25276 117 31406 16738 826 18575 66016 5451 1937 149 8503 1606 2357 847 5872 180 23 20566 305 92 5159 61911 8202 15857 10190 43323 84691 1243 6258 102 1824 1066 14 1141 39661 3269 Lys-Tyr 33 552 40 74217 332 12751 474 19419 4195 525 503 4779 11823 82611 231 755 2847 1315 18735 645 25277 2543 4957 36947 43765 10746 11784 4400 5851 237 152150 591 81965 2069 15931 836 6600 102643 16892 365 2668 274 839 148 100186 64742 978 4817 25182 7685 69265 12868 2594 2160 2972 35780 760 2722 11116 71 2722 16299 32111 630 11884 76842 12497 68033 40619 1627 6191 1348 50886 61472 16849 1205 2586 35 121731 834 10886 18831 498 1348 1198 55022 31570 Lys-Val 3537 6373 3414 353937 1485 31999 19433 2794 100 8392 22787 5124 2750 17206 23787 399869 1052 2863 4460 3030 11423 7056 63999 21716 21465 9442 245102 18533 5230 4683 2453 82919 1943 72500 1727 87344 11361 303157 4277 628 476312 111846 12561 13040 2092 2300 284 32230 85841 970 44631 2028 12883 46859 99588 12262 4634 8755 97455 22189 7256 6959 3003 1949 150447 254 8140 15386 1232 111268 384346 25985 2767 142971 104349 2139 290576 282129 12369 2072 106 239150 6141 23934 42927 1444 2967 26810 315223 161474 Mesalamine 125109120 133213077 46289669 9620 8145 8014 10443 3140 4560 79648234 24546 166456251 116510752 234198682 217473636 16310 26994 348254572 63244504 228661475 48264 95662540 20186 235551673 247725660 32892732 4125 115572261 24769 85188833 41276 13084 230669633 24756 38794 18884359 15680 5311 39536427 216713448 18487 14530 175124383 182156990 24281 37488 224207361 67904195 38953967 50628297 67995828 49464014 287045698 63737480 13497 294802470 208749108 55370 8719217 8188 187366960 263660944 71363673 40652459 22958 14647 312721591 48432619 35189 39843768 11347 19486 266661748 8508647 12144 89206 349021821 41077 10711 41891999 30028 28710 3835 15857 238956261 15437 139342091 268520238 38961 20448 8971 Met-Lys/Lys-Met 119 12 154 7083 1039 25 321 155 73 131 201 58 19 1915 2027 12436 14 55 82 62 153 685 768 565 588 18 2100 33 49 58 57 25 31 82 1028 7 53 1696 395 11 12 4 126 546 733 148 205 21 83 2159 33 135 1098 72 20 1337 194 89 42 515 471 4876 1233 90 614 35495 329 6942 1824 108 181 99 22 72 39 4343 Met-Val 60 5639 150 1478 156 1275 679 629 2435 5325 8097 32 115 63 7 157 1793 1436 3258 81 2680 354 973 56 247 2601 826 11 259 452 97 1056 636 272 2984 487 451 10 423 307 21 2233 1799 3712 320 51 1214 245 397 114 929 3968 95 388 202 32 362 7 295 164 241 90 1556 177 392 1664 179 2 1076 615 879 3575 37 815 358 17 600 334 29 11314 N2,N2-Dimethylguanosine 383 47 1383 146 1679 743 558 34585 1212 53737 238 479 68 293 7990 4185 734 1422 2973 17952 222 555 5884 25970 614 1381 9461 38 202 8553 32632 514 5242 109 11616 27306 1478 276 247 384 867 147 67 17669 9523 191 3526 56 84 451 276 215277 562435 411 496 734 426 43764 5632 1398 3520 73 16 3293 1081 215180 182 121 103659 27 4161 1577 71344 1547037 512 44 476 515 150735 657 3540 N6-Methyladenosine 194 163 356 686 608 2721 350 903 1571 181 1761 6759 389 57 521 827 3434 4820 545 4711 5516 175 730 1814 2391 1960 1912 919 1467 38 1702 26 92 271 425 5070 70 3715 4555 114 5261 265 445 5354 3494 143 213 1452 76 396 3122 967 5045 2965 5018 12506 359 249 67 120 73 536 1380 11419 304 95 81 3726 1718 435 686 4293 2440 1582 78 255 1784 3233 18 4615 N-acetyl-5-Aminosalicylic acid 3927379 5885738 8793443 1664 3330 3346 3523 532 1665 2283072 3284 18423529 10460561 10053515 2773280 2997 3328 15479292 9664405 17858187 9048 9436386 3808 8005531 6097839 4375722 1181 4259432 17125 5943544 1633 6859 11741269 7307 35585 2517980 9966 1140 16478398 8378268 4189 6513 5979155 3573097 11369 43172 9696823 2811902 1884782 4369524 3601762 1182198 11204212 353495 1228 5915099 4198678 35023 1171501 22399 10380604 11102827 6436545 13901432 7276 3780 9372285 4642024 13713 32068 1365 56901 25393099 1953942 8700 4378 7343699 14019 6339 2176558 29596 14313 1148 6854 1718918 18973 8544139 8978719 3688 1428 1988 N-Acetylaspartic acid 419 1154 909 556 155 440 1013 98 1555 497 148 368 1173 1344 1443 639 139 2273 354 6968 1794 1518 518 14605 4349 2295 3146 35 7839 2250 24 1856 6944 15681 1037 2805 106 32 35 1102 11746 2150 1316 6404 1435 1200 1964 242 912 2128 732 21 692 492 4133 338 2428 76 1271 4414 5892 53 1553 2751 2175 2016 2109 185 784 5019 78 6379 1772 5787 1842 319 13667 3128 7072 974 186 229 1537 533 2352 N-Acetylcadaverine 1781606 529534 828516 516343 1169684 63687 2439567 293188 676706 29814 94779 299332 563098 2705316 537768 546635 4912 90842 1434576 69040 114822 67019 464317 1670897 101947 9212846 507019 3176082 4168679 206494 1200605 2315375 15054 203190 561982 332641 371275 48653 46674 15010982 259354 1126768 6627921 3168710 2396736 8075855 457101 4177795 1648390 2860633 406731 6689008 159206 2639689 3981630 5915449 1127978 4792545 5584970 45528 564680 4722812 4852459 6414834 179107 7341509 740752 492106 6684244 766165 3364350 2307753 141446 3472750 10860 518971 73552 860321 67383 12600587 5639512 4646322 18029 689211 4347164 162348 115683 1306263 1397734 2686632 N-Acetylglutamic acid 14037 35512 16058 11871 32734 45170 33860 18941 8518 14764 83985 53838 61942 28120 9314 11422 11833 35666 21007 19420 48983 120051 19758 19298 25087 82680 5790 18242 36214 54338 129867 53728 45804 96450 145588 11098 23595 19524 12005 29182 2680 7173 7735 141599 25693 27542 53637 33424 7646 36087 22464 36526 16354 20446 32670 51248 24003 58196 32604 7894 39471 44136 40264 14288 38883 21350 36740 41579 5342 7820 15754 14107 69307 21982 59678 2000 18885 21590 50731 60782 36560 41970 15251 12783 54143 13520 29537 43941 12366 11041 16930 N-Acetylglutamine 4357 1264 2087 502 93 295 4223 278 1035 2584 4794 1328 61 685 1970 60 952 355 1855 243 5866 3030 1179 1709 547 415 1625 361 27 111 154 59 52 171 868 927 834 2377 45 1196 481 1184 895 290 874 1726 506 1038 10064 71 576 1155 413 2132 6513 1474 3172 585 36 169 820 1359 903 644 358 803 1878 1091 330 6107 1127 960 190 559 461 48 N-Acetylhistidine 35357 124642 97234 247303 169940 260685 49297 79687 109749 50327 147927 137472 151285 94652 28564 118183 38191 60229 22130 96683 11102 75660 71197 63009 64096 21730 202720 57238 29560 161319 53277 176048 66478 232052 15819 133445 90032 301243 91016 58548 202418 110112 84289 15291 17978 123922 33938 77606 65186 9700 54890 71846 62187 43741 306501 95661 78663 182456 20892 31097 70674 90915 167346 48121 117663 139591 91883 12408 15121 332111 312691 77287 32915 76360 113011 2157 105045 93544 135098 23908 59457 59058 161361 1263 6298 166127 192594 166565 581593 34433 261025 N-Acetylisoputreanine 25302 45139 46055 27200 7032 14810 16150 86847 53047 69845 8232 3666 65630 118202 33705 28570 1802 2039 12316 6914 27729 48094 18804 77944 45145 46553 43240 36405 56319 117706 11615 95211 5861 48094 5415 56596 49651 33635 67102 95621 70844 35901 42074 37249 79858 53967 122747 46565 28652 39676 48450 64829 77870 24554 69739 12184 82379 8846 239717 34183 90037 89382 35955 43391 28886 93429 52290 33906 43706 39830 67799 24305 6599 54115 32158 87155 18358 27348 19383 101005 9657 31076 354526 31075 28472 76521 51789 44491 41001 42580 N-Acetylputrescine 2709291 1496515 1624090 561483 31473 189235 242967 203251 938103 388398 67840 5393 926326 95041 1479787 1039881 2364 3072 78186 2030 487636 2683168 281576 914156 553525 2269932 780950 1731602 5587518 58125 296701 245188 6559 588136 227864 129385 563920 889739 13556 10814 2352992 633203 2350144 1221561 2013106 6026 908442 855005 694239 921773 724084 2379592 1439108 1085079 2069174 137405 39167 144895 3071640 48945 1612 119286 27223 2206569 1044204 4331083 505670 1094480 3084854 1092359 3515397 1099671 15370 1527743 214623 2931979 310049 345662 42331 6124088 285749 1961645 283660 371438 1494545 19222 8281 861371 618805 1348588 N-Acetylvaline 54224 59318 38742 16057 95763 33982 68549 3317 42260 11730 49813 39845 82953 111630 63602 29133 33259 36332 49355 50228 9726 32241 87564 226638 110438 23081 7999 101957 197572 66587 81126 81133 61760 9992 144772 7049 42089 7789 156046 335241 15414 11715 10634 17680 100878 147001 23048 59896 12648 6916 28982 78630 34411 103036 31259 34865 46061 107359 139082 2922 38483 146657 53728 34376 13906 145628 144034 12622 40635 79934 23776 45161 99161 74994 2066 3898 69264 19664 9253 47079 422554 81615 25509 14046 31582 68266 130738 61237 2924 16580 25288 Norharmane 385 695 567 2849 1863 3410 2768 137 620 367 2383 423 476 223 373 1072 3602 572 295 224 931 170 1022 752 81 114 63 733 14237 1997 6196 763 1847 315 114 8043 825 285 548 724 885 2200 1955 980 77 5019 154 1140 277 2230 1975 2926 3869 3335 228 725 550 134 3240 2857 2145 661 1140 302 505 846 1908 1118 668 122 1326 977 1333 7048 1800 1979 70 121 2711 793 785 388 1346 843 O-ethyl-homoserine 4359 9063 4269 1097 2901 1935 2116 1210 2410 1826 3242 3864 4367 1671 2378 545 2000 2187 1031 2652 2322 2085 3656 1396 1490 5953 1769 1773 2164 4322 5603 6674 9118 7038 4569 5397 13472 2907 14884 4643 3504 4999 2627 3616 3406 8390 6697 2310 3673 2551 3498 1623 3068 2984 6845 3387 5374 3191 5253 4356 6670 2934 2498 981 3563 2213 3153 3847 5794 2489 1942 2990 4424 2399 2825 6136 3206 4325 1168 3206 2898 3679 2507 9573 3493 5064 3837 12521 2681 7432 3500 Oleoyl-EA 618474 75422 973754 65276 21849 33682 223482 5806 216318 133213 8774 18846 33835 158033 166668 43416 488 13785 5402 6985 7741 61435 38715 34077 21692 555370 32200 365690 46008 276227 42861 24511 424134 12031 35557 20685 316073 24585 10492 80363 8318 18062 105378 188571 256873 14481 7451 53348 24593 132959 104975 64437 79138 145023 55050 103854 30657 13219 157844 248739 26926 13143 36205 39242 74846 115875 23552 816792 904908 213334 41618 178521 6421 317694 75621 8055 64179 24747 178182 77597 33596 142287 14992 143656 176371 36875 86223 41997 26982 28949 Palmitoyl-EA 92647 29462 123126 20185 20216 17237 59174 6797 85583 32426 4177 5259 12874 23993 26986 14735 1396 4106 5105 3252 6213 13238 11528 23027 15296 99121 13516 88180 10002 65397 14477 5570 116683 10222 9547 7522 60555 15821 5417 61718 7725 10659 25370 68360 174621 6543 3977 14915 9002 84072 27390 33608 45282 57771 13646 27165 15073 10228 50081 72808 6525 6567 30500 11838 25872 67823 6380 175215 357326 45675 13355 32294 3143 60747 41375 4924 23842 5782 26885 45527 15459 34162 10121 19640 65496 14483 26102 15488 28089 25661 PC 32:0 18173 2816 2003000 29659 195515 3759 7032 82121 88930 46462 5321 152036 784187 20583 42168 7504 147473 33703 53464 8243 480570 6890 22723 4580 81441 120428 3221 111588 5585 55341 64762 1816688 3423 19859 875883 507016 12067 62956 1813 12532 242989 140817 140 57627 27443 3546 58917 107010 4713 67896 31678 135259 287126 147144 52010 615 351020 28680 9297 10694 10773 370765 801058 698660 4162 55440 213478 455130 132867 206424 6127 31834 9333 999116 111632 54351 160702 25254 4995 24779 565520 212958 PC 34:1 444775 19150 24150 4675308 5376 337550 5751 19073 19303 50013 33295 27831 16401 6708 331692 468980 38566 13177 236382 2372 1943 178795 121182 44114 50825 6338 206134 5349 48275 11676 78357 95541 48344 34142 18657 23206 21754 3249050 11725 6775 631408 99845 14529 36683 4770 4495 40833 309893 114871 117128 15821 16777 28603 25980 7248 149656 70641 34134 526083 243 177667 21080 2072 431922 711 8980 8203 3829 306749 426813 506720 19407 33472 48327 176180 84618 86876 3765 61145 11898 842207 5672 16074 72561 42019 23905 363 1345500 32736 PC 34:2 1077835 33752 25835 1242125 6447 132326 8728 19832 15074 18434 14468 38927 18825 17169 107490 45635 43170 19684 112783 7928 11425 146373 18689 18744 14110 4709 28487 6854 21960 10981 20028 15714 50055 12623 10959 4208 10792 1063089 10237 3601 110763 9856 8516 12470 6142 4217 24165 58511 21908 803 42752 13459 17572 7645 3185 10529 58994 46770 2582 169499 312 37810 11320 1156 94157 542 10621 9392 4632 86991 66889 66643 20176 35344 4013 14997 15494 8044 2930 79405 7004 118263 1960 9192 13330 25640 353991 263 PC 36:3 273151 13039 5093 218839 1468 34217 1735 1044 1648 2639 4607 38233 5735 4543 44920 12976 5513 5066 38353 929 552 163815 5044 5453 3760 6956 980 33634 1026 4003 6018 16113 135 6459 2485 340972 3043 765 33630 3329 5318 4307 3064 3394 3500 38432 1878 8349 4313 9253 3993 519 2409 14857 16733 39768 18858 14463 1869 447 19398 5575 2476 957 14184 16130 17708 9395 7628 3503 6446 4744 1444 1134 25704 4386 24195 2505 3630 28657 93888 PC O-32:0 495 248 1004107 29553 92669 934 9060 33609 37943 993 99306 434299 6227 22236 82166 65719 55357 952 319293 2454 10439 2412 30523 71153 2 98304 37 39589 34945 904056 25 39331 540943 417915 156 28522 39 12079 202675 92963 390 26566 35812 50 30456 77145 2699 36987 27471 114263 141048 102889 33754 69 166865 25583 932 10067 17096 245063 489625 416648 874 40464 199012 294727 82760 142765 179 23488 7125 596035 39569 21986 119227 24081 2509 59697 191249 216178 PC P-32:0 or PC O-32:1 573 312392 121 16870 349 3148 4497 25959 69045 110 7870 19512 9927 8359 32 24866 144 642 14076 4086 1018 1918 97954 1146 53666 25877 3112 460 22824 7791 4251 2737 4163 3164 6770 3186 3904 21219 18013 3457 21648 161 25037 35702 55691 3429 10525 44518 7615 10186 1784 94 97816 599 13675 2690 327 48916 9863 PC P-34:0 or PC O-34:1 4195 94 1486184 203 114470 565 1497 22366 19580 233 141206 410766 6042 48551 90820 48121 49522 1278 170453 305 6050 578 34008 60693 349 32785 153 17842 11792 879202 117 8969 350083 126627 178 18668 9600 151538 54267 23987 13945 20503 21328 37032 24621 48635 171670 165828 10357 39 183768 2956 32 970 1466 192091 381641 298599 457 21002 49370 180009 63496 76093 36 29137 2395 519257 5085 9423 59986 20907 664 8567 285882 67208 PC P-34:1 or PC O-34:2 8799 81 652673 37458 2188 98 69222 47520 1202 271 49012 16845 11982 8938 14384 20 65 3334 10913 1483 1078 56 173 115 256500 37 43 46949 4688 1648 4429 34625 8456 9471 499 298 97 15733 13029 69 43889 166 30929 159 30649 35365 31066 52855 21 717 779 13967 4495 3373 3197 173 60641 6404 3107 182 85992 787 PC P-36:1 or PC O-36:2 504 708489 37717 2985 935 57498 49014 1064 39186 16149 11918 9364 20805 3092 11116 94 1020 131 35 403401 142 55966 9308 546 2720 41321 9355 7373 906 388 433 10630 9912 97 48596 35396 150 31820 33559 38785 53699 809 596 16327 5972 4817 3628 67745 7190 3827 78199 2715 PE 30:0 17079 1695 45440 20201 99440 4601 1850 189 10146 4192 49156 17584 2929 47052 20528 116695 37007 1542 3255 31632 40214 4698 17249 39805 255222 68306 10819 51260 1576 46119 62287 20929 4377 106034 1450 287 21797 966 3100 41564 118 152 8412 9811 62796 120218 88458 35830 117254 17680 50 11619 4561 20052 1803 37481 7468 53351 26652 26455 415 6287 17747 351 24013 12392 14541 83 Phe-Glu 1031 2487 2705 54944 2400 29414 5514 2745 52 5645 7086 1241 3755 8607 7797 58320 5395 1835 2056 3194 22800 1091 16934 3598 5584 6866 62023 4153 2255 1647 7621 8655 3477 18192 7111 32871 2579 44967 6088 439 81014 28693 2996 6998 2539 2687 3005 10710 20863 2235 9705 3315 1142 5044 50663 7365 3678 19403 23278 18164 38 2410 2731 1356 34567 5271 3882 3886 3301 17963 79896 8601 4294 24843 74396 773 2025 18592 34790 3711 3000 4436 55510 6676 3857 10231 3528 2039 12152 28442 26190 Phe-Gly 260 1541 831 30905 601 12584 5346 775 3213 4226 1046 1459 7720 8426 50294 1361 512 1135 707 4399 1329 7930 3925 5016 1202 36282 2907 1994 412 2288 3639 955 5959 1230 13873 1621 26889 3320 116 35522 16941 2023 1094 609 1422 814 6852 15747 474 5114 6364 982 5714 16810 5890 1316 4787 33329 3161 1040 1611 952 505 19548 2903 1661 901 452 7604 40116 8395 1288 10074 19650 46707 20 19855 24696 3158 671 1225 23930 79 1935 4793 638 699 1313 21614 7012 Phe-Ile 2517 7847 4217 385894 5406 83509 21683 5311 607 23748 28462 10258 16966 42346 86697 570488 4413 1630 4170 1516 14407 3873 90294 12850 25768 6066 495269 12685 2528 11435 4179 41478 1176 10599 3344 77866 11220 166380 6843 677 710994 105580 13518 3595 3071 4952 837 160778 142499 1209 53568 6633 5769 30452 52733 13441 5174 17155 179856 7780 12970 2468 6478 2197 134493 3016 2872 3255 3051 90279 676714 15929 1215 47267 91965 295 96563 360939 24544 2405 2610 75985 4977 20713 11007 764 2073 19240 1880683 22128 Phe-Lys 587 417 11052 97 1615 832 40 1879 119 665 1229 5405 36633 40 58 60 141 10935 300 1329 11771 360 350 290 27 2974 18 72 85 330 1321 152 116 1492 2623 326 41 13 5429 5192 1570 899 2976 22 470 35 569 19 440 11 20 1411 21 2335 12497 470 34 9255 329 4181 9941 87 110 37 81 421 98 264 54 47309 Phe-Met 24 50 86 13464 2512 1677 846 219 1900 36 284 1795 2275 15797 1532 1212 339 779 2212 31 142 485 18 14 17 924 5084 21720 3557 527 3002 1411 209 2887 50 997 1546 370 76 109 1996 19 135 259 637 37 608 6444 1501 1085 21 952 1396 347 36 5 569 24 14 8 10532 Phe-Phe 2470 3290 1353 49682 767 22296 3174 4213 3677 8913 1545 1721 4218 9843 70575 1160 960 214 218 1333 357 16004 1500 3827 479 68964 2072 2921 489 649 7191 770 956 924 1484 474 30857 2769 48 54448 16305 1130 675 3187 26 17284 7876 795 9373 1951 127 5849 6464 6523 865 3008 16749 164 1752 6329 712 1495 16444 202 328 335 12169 55913 1660 1408 8468 17674 10088 61188 2801 1710 439 7626 473 3433 2310 1400 708 4064 257420 2319 Phe-Ser 279 679 729 9467 26 1464 1214 126 164 1364 645 1376 1486 2052 9340 229 191 164 314 45 203 1631 615 969 575 5161 842 783 275 439 959 1207 429 1013 629 140 3123 531 555 4668 1621 619 387 1084 631 403 1107 1351 387 1226 899 791 1005 1088 589 2155 1575 4551 1050 94 812 152 451 1294 222 2465 570 1347 654 6212 282 2232 2074 2983 18 70 1073 3028 320 263 558 1222 217 283 198 910 767 880 8180 89 Phe-Thr 879 1164 2036 16421 421 4039 2204 1108 1237 4747 1162 4135 2859 3054 19905 3068 401 1505 2387 998 415 2986 1083 1532 742 18540 1314 1907 746 1950 5614 1233 4297 957 5305 472 16838 1098 979 22975 11841 1694 819 1082 1424 764 3258 7285 395 4204 1650 743 2544 5834 2693 903 3049 19814 3662 598 1391 643 951 4090 479 1052 477 544 1174 26249 950 1837 6020 18594 542 6541 7325 822 612 1041 8109 1508 886 710 1531 1297 3019 22583 1330 Phe-Trp 240 8 35042 620 1619 294 51 74 1179 933 1119 3805 20987 71 289 2557 136 1459 67529 175 6 7082 226 566 240 22511 831 52022 654 15898 4645 149 51 149 17136 2233 3003 116 2928 2488 53 1021 78194 1603 10 204 16554 517 943 90679 477 658 7512 37127 11868 34764 2223 2748 155 6886 2832 538 47 4879 129666 1610 Phe-Tyr 649 1932 2068 60952 496 5175 2902 373 1849 3113 289 2055 6262 11030 36106 302 50 142 201 1410 2157 7557 4369 3477 207 16765 602 3097 894 554 4796 138 55 211 322 150 11922 1694 92 39353 7921 1061 28 171 1797 8755 4280 14 8306 1379 256 4783 2914 1598 126 1826 16447 63 694 571 502 80 5669 115 37 2426 26387 1820 648 5424 6805 4389 8075 1900 1506 76 6292 63 2061 427 559 104 1433 119081 Pro-Ala/Ala-Pro 1940 2271 2510 141087 5092 15064 2872 22904 1422 7909 23765 3001 5175 2705 6985 113768 4165 1250 1927 2301 16596 6190 30375 2006 1671 3787 110758 4804 8245 1373 5385 117192 1465 73198 1779 384961 5141 233241 1883 2696 107136 151955 9783 11732 1707 3832 4658 3707 62003 5394 5835 3549 3988 20584 114099 4029 2630 3322 66589 251390 1643 1969 3219 3483 147196 21593 2998 74703 49447 19143 228955 63503 1971 71283 643330 1992 2113 79872 41507 2317 2052 4385 337084 40754 16933 34212 2562 1293 561295 251609 537469 Pro-Gly 183 8015 1366 978 55 2319 121 619 463 217 600 5069 557 69 877 569 2303 143 1139 63 358 4995 974 1255 435 1202 12089 15456 71539 739 16523 343 623 2044 6581 679 1332 177 501 623 309 6261 1193 515 300 92 2904 3286 48 79 16945 26837 117 7055 2706 49 7197 10973 1049 6480 14334 24 2756 38190 2235 3759 191 698 25773 5869 2037 3222 253 87807 32828 39455 Pro-hydroxyPro 5055 6436 6544 93 3167 1787 10442 6622 15574 4757 3480 899 3732 634 20205 4376 63151 2004 2360 4419 811 7741 8998 2339 6990 401 115 119 56 1303 26 695 229 5092 5087 32749 10629 5247 950 621 5832 1834 2807 124037 1587 934 84 9071 2238 7417 2388 7834 8938 234757 30618 19593 13864 696 20 852 761 46901 924 21547 6147 824 261 4745 1056 3841 1601 295 31 641 120 21 Protoporphyrin 287669 112919 87737 99816 841066 191379 173577 7953 112304 36009 875776 460879 577204 75619 133119 328018 208822 695112 284105 135471 666 355090 482977 1082801 366200 250431 85644 249946 353147 859580 1086175 556378 1553341 160092 456045 3040 254666 122174 252354 2167366 1072890 1337439 33821 163539 375562 15982 153365 177041 22383 30380 179425 196340 231327 342603 162752 91880 309712 1367740 3636942 64272 123420 856207 443466 42335 463805 775796 175316 580327 528959 354640 1057114 196026 741115 177470 129461 101832 194497 31044 122073 287319 343478 369831 3157 79972 120090 160618 1875945 105060 246190 288455 Pro-Val 13060 29342 88342 131377 37011 56480 197227 11836 31977 89634 40911 22363 35878 123480 56936 396309 25064 43219 35095 172392 39035 45041 92848 109178 90921 47571 360454 161589 66513 74866 75815 81483 29894 725062 85007 612539 404055 143262 175543 46468 135218 81705 82423 54287 77784 39545 43004 204704 410972 13466 77342 224502 152522 154781 516075 107548 85680 76776 249172 150527 41215 135730 126616 83362 248084 135185 40360 321524 283476 54492 213010 206935 74961 208471 423505 22996 251504 965249 70586 83912 74391 104838 192601 173668 131235 128181 224751 545336 156690 951041 Pyridoxamine 55098 194662 115563 9753 55331 69064 79948 10883 15896 32306 233698 279482 297514 73956 22167 16421 60198 74716 53239 149493 19114 250430 40412 168055 142441 7959 6025 120115 156407 240426 244988 183679 219666 25039 258323 11805 115932 13815 99887 21946 18502 32312 62335 8718 142761 143766 158347 23449 37274 34808 104682 95410 64471 60985 39930 101280 57764 158357 31433 3300 113439 105702 92985 71850 19922 62149 178574 59593 20593 39177 19608 26114 286292 102340 6556 92246 38957 47336 11723 136137 149637 124512 25765 3041 52005 50579 148672 141812 7413 3501 12509 Retinol 3538 5548 3656 715 3423 1633 11440 34 3110 4309 3371 2970 2257 6497 7405 1574 7413 4483 3842 6385 172 788 2736 7282 3918 8933 1387 2319 11532 1014 5623 7565 1934 527 3063 43 583 752 1451 3866 1388 419 1542 2123 12720 4687 911 998 48 5525 1132 6282 1097 3034 256 759 4761 1793 631 990 2974 2750 2026 6966 1911 5450 4294 3551 3717 1644 591 2821 3072 3809 294 110 1784 2522 219 2643 5542 10516 2173 1273 5548 2534 7144 704 212 1640 S-Adenosylmethionine 473 3056 4063 5987 351 556 48 7359 13021 7672 2187 12871 286 31141 4177 4799 49 158 364 2496 33 706 19 591 50 251 16 50 4190 3637 2094 2311 7875 3751 2432 301 324 554 68 390 3093 23 3283 2058 2882 5 3484 1085 6631 573 1911 4862 1780 19 152 59 117 Ser-Arg 56 2094 1674 54707 86 91 187 965 2838 293 228 3723 22627 9705 54 713 63 14585 675 3010 1135 5680 2347 998 1652 49 10807 36 11 6822 1150 8943 419 102 35820 12530 37 418 331 68 160 2256 12698 69 2591 1699 116 7717 218 89 1534 1562 174 113 27 6 38 133 354 53 53 5 8410 86 37 7875 1438 9314 20 8963 21510 1688 143 9 7787 1274 4784 51 250 84 75746 959 Ser-Ile 861 3746 1787 117736 1676 12171 6982 508 3562 8008 3360 4743 19874 23017 134766 651 949 2162 793 6076 1226 19123 6991 13081 2345 85189 5601 1385 4053 2113 22685 609 4606 1332 46821 2018 24784 4365 251 137356 22616 5412 1973 1032 3517 826 23065 44064 809 17902 7494 2533 14968 32871 12574 2831 11417 92070 3704 7619 1654 2204 1425 14979 1748 2616 1215 749 9392 150440 10686 529 18966 43172 86 60411 33392 7373 1227 700 30021 2914 4431 3970 496 762 5842 167542 8064 Ser-Pro/Pro-Ser 14154 12790 15002 49419 21129 45956 41204 10152 9405 29807 21186 6150 9002 23936 28971 145218 3485 17054 17707 36295 12146 12651 56016 29075 27654 21206 133769 38042 33913 16060 17426 66343 5972 178132 17474 149739 84707 89430 48967 32241 34277 16686 17828 33019 19530 18325 20269 55987 102425 8288 40735 48051 42100 58797 235519 20044 19995 30560 114542 71132 26616 25575 21708 18522 97965 82354 8897 110990 70840 12019 63687 58205 12662 93859 100901 1213 139796 220863 20543 23599 7842 76256 24557 55050 49011 55277 67096 87076 107340 323046 Ser-Ser 26 21464 20 775 459 2042 30 1430 522 37 50 1229 5959 24727 15 18 1663 5194 180 373 22178 953 3455 255 99 971 37 2446 1156 6351 124 9586 434 477 7916 5049 111 263 449 91 192 2373 7432 5 1553 1155 39 2902 3660 127 39 98 7242 3733 113 18 89 4182 24 105 711 172 12 10181 1637 134 3312 17094 2 6163 10813 134 4936 48 1895 2877 584 47 25 1560 23591 1703 Ser-Thr 293 997 630 97313 1065 14259 3770 8122 486 7013 6506 786 1945 8964 18751 103082 915 1248 223 7369 311 24695 2188 4891 1679 114942 2381 5066 1118 716 12605 320 21189 205 26203 2825 60801 1718 75 93887 53391 614 446 1618 47 17004 51341 11349 12602 388 18166 38550 4529 678 3923 46825 15605 386 586 511 699 19708 327 848 3604 2728 5646 94689 19758 247 19397 112746 54949 88869 3802 5633 541 28562 14857 3524 3286 208 125 45913 173358 42759 Ser-Trp 26 36 3536 428 149 333 376 179 257 656 5315 46 223 31 743 114 207 3550 58 61 114 413 12 109 9 1941 1260 55 9 2283 700 134 40 3 19 635 1303 284 245 14 207 801 198 39 175 4260 182 15 465 58 19 75 2506 199 14 322 907 1229 1670 72 555 75 31 27 313 3459 618 Ser-Val 1785 7534 3736 141668 4391 40635 10343 6538 1296 9770 32006 5040 6772 28885 24809 182168 933 1465 4602 2418 9855 3220 61065 10882 21594 8327 166617 6693 5814 6402 7090 70477 597 52718 4556 83415 6696 118809 4973 311 152389 83754 11806 8109 2182 8128 1875 36000 64966 1476 39280 23093 5794 27719 153323 25445 4979 20335 132054 21423 7508 2404 3497 4510 63876 3075 4449 2411 5680 42724 171867 23300 1106 86097 131232 566 2889 117034 198853 12307 23383 2503 72927 23923 6386 8714 677 1197 84890 269085 158774 SM 18:1;O2/16:1 4649 49694 2815 12034 1271 2817 3962 18745 371 212 3416 5789 2661 12571 53 1705 4019 2328 356 29778 11359 15383 7799 270 4800 689 387 1833 1732 1674 1010 920 4153 4046 5185 912 5515 1378 57 241 7906 10577 7259 1499 7291 15103 2373 2520 14817 26 239 9365 22 7506 6963 SM 18:1;O2/18:3 89088 1150 10520 635448 51833 153414 13672 21642 66617 84607 74783 2523 27958 138194 291453 10420 1291 41638 19130 230 14032 136925 147407 85033 14001 305430 38997 11746 591 116188 153279 2166 170653 31945 66581 112414 738094 632 196888 569603 455171 2817 66738 31536 28376 317878 108990 7915 58533 118739 5585 129666 139065 2011 72368 87333 293322 331882 10983 145335 73668 3312 218103 178386 6413 42767 133134 347740 447092 478035 19594 140505 403408 446610 133197 187714 3354 20352 31784 691598 66482 51617 322214 51106 12429 49948 397142 425329 Stearamide 5712 5369 3729 7162 10966 17751 4697 17063 160874 64562 6481 6026 4603 4037 8743 6948 5945 7515 7797 6846 20697 9973 9080 6914 5624 21992 6593 12488 5452 8569 12283 9634 5629 13559 6006 20593 13821 14141 4974 5661 6493 16080 5225 14429 5853 5904 14312 11454 20569 3699 17837 6663 4585 6103 12509 7038 12228 5232 8204 9417 3908 2242 5683 2387 4551 6926 2913 6064 8539 3701 3156 6796 2978 5222 7929 5242 6338 6816 9058 4761 4467 5104 12950 3935 4957 1924 2903 6755 9040 8717 Tetradecylamine 12211 46151 2614 48717 68262 17959 24842 206364 131929 61913 48544 53710 21055 17530 33135 93546 22333 50889 73254 42193 159879 53994 97371 29056 58865 26913 23732 25014 27755 16333 21389 146083 27803 24199 16388 30509 13563 28846 6540 34072 12786 40343 11300 11611 10304 5307 16133 15679 176613 24839 74214 57320 60853 26055 68336 53072 50944 55609 13725 33791 46193 12793 36457 9615 17636 21355 12270 20569 44256 15379 17048 30563 15528 24558 42110 366 49582 10379 20659 91290 12092 5256 743 13380 5114 2283 3589 5071 3095 17236 8465 Theobromine 15500 4655 13191 8684 8619 12332 12539 6722 10029 1972 24836 41813 12642 2209 27040 4269 1347 27202 45659 18161 44672 15386 11168 12096 14240 3323 3727 36722 20375 41572 713 4682 71474 35984 47625 46709 19346 9873 45601 9423 909 13778 4683 18697 21707 67282 8840 21271 3699 30990 10637 61468 26030 4778 32878 15488 4087 54332 69522 4615 37405 63609 4420 9078 15772 5167 20793 112115 72834 15089 2425 37169 67865 1716 27011 11889 33265 3095 6007 29199 28430 5842 755 22329 54287 15451 31017 2039 579 14167 Thr-Arg 4186 2228 41876 673 129 3871 321 1462 5834 3334 2237 6453 15266 10751 53 1312 486 271 1592 1626 29452 2921 7570 1417 12857 3631 295 2938 2060 25070 634 76 937 8881 963 18387 888 179 25861 19190 2274 973 424 931 242 5545 25626 6014 2472 1909 4392 323 2288 290 1482 9314 1642 2482 276 153 7121 68 2380 2649 682 390 9336 6008 970 11027 2604 50 38270 25088 4231 297 17323 220 3952 462 360 167 96068 996 Thr-Gln 1128 4397 1348 70302 938 17895 3854 7240 649 7514 5800 1354 2301 8438 12785 77883 629 990 1057 456 5383 2683 18797 4491 5491 923 58573 3481 1808 2802 1886 8789 1948 5855 1486 32299 2424 31144 6727 695 65637 21881 2511 1669 3025 1380 1247 8187 23790 898 7370 5925 1266 8830 22149 4490 3780 6275 31392 6985 626 1905 7690 642 17445 2081 3391 4393 7733 3502 63875 5486 937 17789 59748 5702 36 25271 71077 3681 4891 755 24537 1000 2715 3318 1407 774 20828 164012 38104 Thr-Glu 486 27 3351 30329 466 7645 2825 2390 332 4111 633 589 9529 4741 37904 112 2602 1940 1591 3772 3573 11041 1685 4439 1280 56294 1224 1640 2650 6582 1964 433 17932 3161 54430 5424 33348 3942 153 25748 5620 4822 2427 1914 34 5640 6162 23077 103 5329 4790 4301 4877 28667 4568 4849 5744 13720 17796 3442 3537 1829 35813 5303 1579 5027 8260 10488 49965 11143 3792 7991 115661 76 20118 39562 3453 1378 1814 13818 16888 2690 12665 2892 3863 111231 52306 43483 Thr-Ile 2588 10864 4911 288658 6614 38828 15114 10212 2238 27639 31798 7475 10004 28592 33323 410141 2575 2835 6722 2198 20720 3756 62420 14252 28149 6041 332722 5631 3819 15172 6792 61605 1380 26120 3862 88159 8441 70203 5124 999 372757 134522 12468 5528 2069 11084 1559 60073 192346 2512 37005 13145 10067 16072 127360 46087 7666 32996 203022 5574 9885 3941 6995 3342 85401 4488 2558 2554 2375 52911 395308 28541 1472 72419 123440 844 674 121549 299195 15554 2324 1983 61234 10164 6343 14717 1483 1957 31789 486073 68507 Thr-Phe 1262 632 1634 51130 247 4627 1882 362 4735 2562 590 1303 3245 8298 52357 728 847 1803 2253 775 133 8888 1125 1872 298 38724 825 1909 246 239 3735 556 399 752 10399 1209 562 63926 16428 819 289 102 87 802 6930 18378 161 4459 1876 257 2216 4689 1014 409 2114 13848 33 876 140 792 3717 351 322 273 55 1528 42418 818 1591 7300 6377 634 5423 29563 1494 837 524 1907 911 430 622 303 37 76583 1017 Thr-Pro 35423 40461 78574 150222 54431 134642 167234 12249 18254 77353 95936 20604 46845 90120 63634 566456 27789 35365 23515 198856 36712 30655 171850 62708 56334 55515 533898 158481 73189 57221 74075 174566 22042 1058858 71672 408587 371277 219170 128386 81880 140814 65616 76339 187937 67187 46827 40983 121398 251545 19265 77460 192652 117332 171421 1312946 76985 52026 103504 170688 296465 30367 79327 78463 73572 356649 262972 39941 430641 177324 43509 289289 158680 50650 272073 635455 10059 553208 1213647 48132 85214 43240 227038 48716 176972 255096 106376 148199 427950 199759 1779862 Thr-Thr 2115 1101 62327 2164 21332 3948 12288 607 12589 13278 1134 2139 9067 10885 87929 894 428 1496 643 10291 962 17504 2321 7655 2156 97782 1503 8021 3596 2008 23419 483 41276 1034 19619 4734 71579 1791 98144 55754 3038 1023 628 2420 860 17755 50950 85 10480 18808 2414 9626 93669 12290 1923 10801 46441 13073 125 558 1407 2168 33141 1794 706 4799 6147 4374 109212 22350 1029 27372 121744 49 54771 142582 4570 9672 3477 39935 21493 2428 7233 899 665 109659 218185 73066 Thr-Trp 171 5220 152 79 131 1645 161 84 38 498 8196 396 1010 108 308 6 8437 56 39 259 30 1677 66 363 3 3180 1523 20 16 30 1706 3918 51 644 76 238 1908 459 362 4135 15 770 92 3 5238 251 1544 1178 769 5461 54 17 19 18 385 7366 490 Thr-Tyr 77 40 16834 309 274 153 398 767 548 1661 14713 45 164 41 16 1278 33 347 51 24153 178 1049 3 1637 237 50 3377 1714 37525 5700 21 100 8 2825 5653 570 2573 233 372 600 301 225 293 6 119 9 1812 45 5076 695077 11752 110318 100476 31995 954716 11240 88 6970 3696 11870 434 3545562 tridecylamine 937 1701 1836 2116 2649 1689 1497 3624 2917 6267 1630 1808 2656 1423 1361 2663 1648 3661 2258 2108 4793 2760 2390 2476 2139 4444 2324 2894 2472 2502 1431 5682 3054 4327 1671 7350 2800 4615 1396 2662 2719 4575 2378 2880 1199 2004 4999 2093 10141 2241 3238 5691 3061 3333 6417 4319 3319 3032 257 418 580 142 343 189 245 292 197 373 734 146 211 515 241 656 579 486 331 639 243 1381 69 1999 700 6289 1232 1439 693 1532 1074 5457 1881 Triethanolamine 10264 11683 12142 19752 11878 15160 9523 73842 47832 47900 21209 12816 40391 9330 13354 11160 11144 5296 31109 20838 265565 13641 26132 45540 49374 20417 6136 5642 4413 11196 7418 9885 9136 4255 6853 15002 8354 5467 5772 3902 12517 15676 6095 10406 6409 6913 10162 6513 15476 5015 7437 4659 7957 7047 11743 7926 6081 3938 9679 6155 1711 7850 4352 6115 6006 10311 15512 5062 10692 4707 2829 6487 6022 6437 7429 5298 5675 7964 13898 3684 52259 2521 46055 10954 2557 4091 5202 13229 36656 6621 Triisopropanolamine 13042 9343 11879 15329 14880 10622 11387 30748 32906 50972 9830 9392 24029 17784 17623 23266 16017 16125 19970 24418 57254 25970 20124 8507 21740 62514 20490 12887 33736 15141 8223 13046 7270 18575 6235 237531 13301 20198 22182 5807 16319 22881 8794 20645 4524 8407 18342 10320 26268 13116 13557 15001 18753 7261 13592 6729 17297 6696 13883 14082 36183 5835 36899 6420 7759 10516 8491 12352 39132 8400 28072 12436 13920 36851 14459 927 9798 11497 13285 31084 16255 11327 6256 124870 11507 4959 16058 6567 8959 18922 12216 Trimethylbenzene 13226 10648 11733 3265 14137 7495 16619 1154 6453 7215 16749 13888 8686 9151 8867 5637 15530 12993 9996 11423 1806 9781 8303 14286 13486 15195 4576 8409 29656 7597 32542 91169 10607 3811 14370 3415 10038 4638 7483 14711 5021 8948 8272 39931 23305 10986 16336 6626 5317 7819 7794 13932 12334 10452 5914 11404 10610 12934 9471 6594 125330 32613 9575 24219 6367 15245 29594 12465 16897 9476 4290 9801 10711 16090 6507 85 6168 13690 3420 9548 17657 33233 4848 6350 9986 11744 9474 14056 5442 5853 9920 Trp-Gly 221 407 108 15425 12660 1079 89 2028 4112 49 171 2394 3086 43403 305 208 63 74 726 689 6340 1205 1194 57 26542 321 155 732 1657 12375 57 9717 327 12783 289 38682 12536 116 643 100 320 194 3333 6349 2704 2056 223 2813 15532 2387 540 2529 10239 1673 125 110 245 33764 1896 35 901 653 16363 51671 2620 105 6383 25074 19592 91313 593 93 5264 423 366 3539 214 1289 61383 27787 Trp-Thr 8680 1586 81 279 1975 44 166 6998 625 50 2141 78 18354 60 7347 6296 11115 25 278100 53837 6 254 3278 2858 113 24 203 164 10108 321 67 7692 2 8467 56646 12858 18240 5175 23210 375 32558 32472 Trp-Trp 60 16955 80 60 75 71 537 311 13480 270 459 10104 19 240 82 1601 1516 4776 334 34 62 70 220 951 744 22 683 55 36 260 586 336 474 2995 105 55 2331 38 376 4135 36 211 3745 820 3599 26 981 264 55 1027 11030 501 Trp-Tyr 501 667 28 11330 181 164 207 222 45 212 512 932 5631 52 112 54 1215 198 1218 1902 79 67 805 59 9 333 1799 176 8436 1655 31 29 495 1316 145 2001 1 745 496 174 3858 4 49 1100 318 97 7951 927 3256 950 4708 310 31 406 82 22 36 110 27250 Trp-Val 99 2275 347 15361 821 2495 3360 1512 660 3245 2624 1748 2668 2961 2705 31286 550 2821 600 920 1569 265 4881 2166 5094 1550 20106 1715 824 1282 1416 4900 98 3678 725 15071 1486 8227 788 2898 21188 7125 2070 6119 1259 1287 357 6656 18364 383 10532 788 2081 3311 6837 2436 639 3549 14530 1372 321 1242 1446 632 5942 477 585 251 927 2989 24601 1212 490 9937 20473 641 6983 13182 2272 305 326 4246 5213 2248 1115 253 301 11768 30364 8791 Tyr-Leu 1313 4775 2063 191415 2470 15949 13326 5049 3725 12586 12752 4215 9212 27922 39853 243652 2452 768 2219 495 8684 1737 28568 8412 16536 4108 194281 6193 3152 6743 3463 35193 939 8541 2410 47084 6146 123325 5923 913 233719 72341 5823 4466 1614 3749 405 60413 95708 76 42597 5011 2883 31449 31030 8182 2622 12484 239625 10531 5553 1700 3636 1508 43265 141 2046 439 817 9533 284963 8761 956 27881 118885 26 59311 61141 11162 2315 1953 64806 7734 11518 5019 741 1637 25236 446356 7598 Tyr-Pro 10455 8596 29024 43143 7078 48029 27401 905 595 14134 12559 4300 10424 43851 17108 146061 6938 11884 11542 27399 5790 5667 24031 24105 21275 7542 91553 28288 17138 23471 17744 37210 6330 140896 14974 66665 67590 57704 43574 33036 83207 21940 19902 11376 20691 14338 12872 31069 53539 5445 22493 33063 26921 29584 196354 26033 24743 28797 50663 39923 5187 23394 21768 21252 85925 37494 7626 68008 41138 47631 92031 51657 18904 87725 57969 277 23641 70209 175379 10194 28888 13271 57478 9388 27670 80353 37756 46033 38323 27623 202793 Tyr-Tyr 84 318 118 7675 66 379 566 172 290 50 63 732 954 3597 34 34 1653 40 397 459 474 11 176 248 1378 37 12 1755 328 1075 57 58 111 32 103 15 59 15 30 182 230 164 15 9 517 643 26 972 23 1489 20 324 3853 109 28 3 382 82 Tyr-Val 324 1210 670 62975 382 2951 3779 2024 85 1255 4928 1074 3649 7323 11015 56677 190 155 543 237 1714 320 9880 1959 4323 1392 45228 1942 1230 1181 577 9435 437 1878 714 9196 789 40282 1772 284 64302 21499 1521 1490 508 740 95 9618 20927 143 9400 1193 486 6004 4826 1626 609 2441 38420 6749 361 742 4107 412 4912 572 844 276 187 2448 64935 1624 283 8062 15053 167 69 10556 11197 2353 668 313 11656 2325 2302 948 333 241 5397 53353 2483 Val-Arg/Val-Arg 1747 5122 3222 107254 925 3276 13032 2605 10535 3724 2500 16742 29742 53166 25 906 1646 1954 7696 2824 29238 9639 15673 7910 33836 17083 1989 308 1814 41114 872 613 1127 929 2572 52247 4149 58419 23686 10307 4407 890 1443 22 27881 46446 310 36472 3689 4628 30720 4197 6227 2017 1377 33450 1850 4920 1257 207 1129 24483 783 6691 9324 1020 7040 30003 12815 811 17168 6152 506 122367 9239 7540 235 23351 633 15315 3857 16 657 1839 172259 4693 Val-Asn 600 2363 850 35569 322 5689 2831 9693 247 5613 3045 3424 3072 4996 5064 18590 4964 282 984 2298 6765 626 6892 1244 1622 41 45943 1671 271 259 1630 8094 428 321 23043 5338 11059 2057 1017 74231 29768 813 2556 406 179 290 11672 19762 4622 2478 882 4292 19581 1853 277 2602 21545 2065 710 1418 148 7132 672 485 1041 1421 2780 66038 2768 227 12130 79289 14979 76281 1963 1572 29 6244 7434 1337 4455 399 636 79069 54574 48038 Val-Asp 513 1466 877 42310 1668 24087 4480 16234 370 7126 9826 920 4071 14699 6955 59342 4462 871 2060 3501 5858 2590 13969 1937 3253 2019 41699 10614 1610 191 4746 13270 236 59267 2115 9237 5043 41894 2665 3105 75485 65772 212 5725 934 348 4798 9497 17473 316 8790 14909 3170 10399 75166 5556 3070 1679 24091 10004 313 1460 1103 33093 4068 3981 11971 9750 12822 73599 8129 574 20813 44825 67 35707 86363 2650 696 2272 23689 10973 5307 12555 1229 450 32740 44672 75376 Val-Gln 280 158 67582 131 2219 1407 8143 472 4922 1703 298 575 2131 3655 56722 334 26 200 64 2733 9516 757 1198 1389 103403 782 247 475 1052 2598 1306 2637 204 104251 935 15010 1084 40 121063 31496 507 1305 617 705 143 9127 21734 441 4313 1280 541 4285 23363 1557 741 830 32504 3126 289 41 10244 742 168 1677 4627 1909 124956 2768 230 8298 160479 1791 23729 73781 497 1237 135 17114 6354 1243 985 188 157 100431 142110 82187 Val-Glu/Leu-Asp/Ile-Asp/Asp-Leu/Asp-Ile 1491 6153 7350 2508 20398 17412 8832 120 5147 2632 9198 3990 7057 3599 4315 4475 16043 9364 17696 100306 2805 3351 1484 3231 4597 1423 1763 1523 4792 1946 5820 2750 25761 835 14813 5044 1525 470 15606 66814 460 335 1591 2218 4409 3603 3056 1367 1383 1727 2479 3873 14873 1459 1626 8285 3220 9346 2796 1376 1247 18355 1731 1583 22190 4831 4732 3686 2723 1088 1359 2742 10296 2869 2745 219 3250 2953 16162 1330 10850 8138 10235 1732 2380 10440 4813 3981 459 1946 Val-Gly 476 1797 1546 93420 701 10996 2097 10662 661 9143 3840 2219 2791 3870 10367 94369 2218 967 921 895 5300 902 11234 1323 1942 335 58118 8574 611 2548 2108 5713 1963 22710 1628 68241 2830 27905 2879 806 80710 58518 885 920 2063 937 1166 10783 46094 459 4521 7178 937 3333 41630 6827 1429 2447 25699 8678 154 1959 1002 683 22188 4224 1195 9359 33175 18617 88670 25118 2070 19298 68870 510 151 36824 76984 1936 221 656 18650 11786 1938 7866 627 924 20493 126255 39422 Val-His 238 148 85778 434 112 4511 608 1289 1037 12984 104698 115 43 9021 50 55732 224 34 538 447 2129 15 8714 21 19134 161 156 28535 11202 18 42 89 79 18 2098 8358 889 129 1339 5250 22 31 609 2237 4430 22 10468 18 5518 57 2748 41171 297 462 4476 36208 13435 52516 161 2759 800 19 470 223 339 5924 212175 9730 Val-Lys 265914 346541 370165 178750 10651 21154 63456 17478 155 47250 369192 24469 336375 274695 493834 941051 1176 1726 94523 4700 270045 245032 356201 291547 319822 3730 260808 244095 462347 605929 52594 237274 4152 2557 2123 2422 885674 131706 7880 61701 295027 133655 177135 3249 196687 50104 87367 387210 228626 263528 170911 283845 63490 116048 514643 357240 262901 12679 253436 10182 339327 219756 235892 34597 108269 25732 131227 2472 3975 298696 426323 411029 132838 323710 8164 402408 409444 451630 407949 316084 99073 532353 18617 106255 290741 292984 187460 52786 38490 37653 Val-Met 195 685 507 16079 2904 1890 1539 71 1563 2497 80 433 1779 3079 31342 168 181 46 97 75 1924 1748 675 1197 94 22169 228 1650 1239 226 1104 969 90 518 10138 483 1880 2809 194 40660 6063 260 220 336 308 33 4229 6049 919 2022 2272 226 1351 2917 552 209 1555 10917 25 231 1101 101 2972 13 573 743 939 1703 23863 800 1287 3418 6808 4900 8281 678 1961 718 4291 112 110 420 987 748 2562 40330 2663 Val-Pro 2568 4880 3852 67387 23301 26833 4928 67542 4606 9079 20027 7127 7918 4487 6709 59260 8545 2271 5967 2816 21912 7991 20100 2742 2681 3755 62167 5264 16813 2215 9775 119643 3719 68510 3542 142259 6042 94626 3994 19126 81353 170509 14133 5373 4805 8807 9687 4605 48844 34145 5634 6542 4469 13220 45680 9763 3879 6874 72759 47067 1430 4705 10937 15198 100762 22056 3906 62622 59694 26470 90279 62090 4451 47183 200856 60 8121 34773 29148 4190 4571 29090 209981 43758 23499 72602 7591 5949 520254 97970 147629 Val-Ser 60 304 273 20457 192 1422 1131 9513 612 4116 2353 382 959 867 2288 21452 856 65 2283 269 2234 3258 3751 294 1667 603 43584 864 648 841 377 2039 1776 13320 49 11376 793 9472 91 51364 20323 209 187 848 25 62 4689 20243 3017 1004 198 2048 13065 1802 61 391 17694 1791 88 1352 8103 499 1452 2081 1383 37075 2341 59 7546 49577 31 9669 33051 974 1263 35 2397 20582 438 622 110 142 15334 55378 10927 Val-Trp 25 124 115 43434 111 1377 818 1848 3778 1274 244 976 304 4528 92007 209 182 151 103 2474 44 9047 614 2259 162 62223 2 32 357 525 1691 242 757 133 18752 338 3963 179 1479 38905 10216 354 232 696 258 206 6978 21925 1475 1310 232 404 7245 1345 204 1008 14881 124 924 236 38 10073 95 85 12 2 1960 61187 3541 373 4225 3941 15 386 9377 35383 548 7 95 2851 844 75 540 147 104 1894 64625 4799 Val-Tyr 626 659 460 39583 146 812 1159 438 1028 1185 490 939 2251 4046 22431 2531 122 939 1154 431 811 2068 826 1129 391 8311 814 930 52 80 1803 429 40 402 1778 578 2821 2168 332 24617 6438 680 916 840 665 411 2938 7650 251 1807 943 530 1679 1589 920 304 573 8469 60 1024 203 1147 1919 380 223 128 337 749 17139 871 498 2247 1711 2094 7716 612 536 64 2530 326 424 856 250 68 38512 571 Venlafaxine 2437 1536 5871 1673 1390 2101 387 3120 15988 7749 16492 716 12850 648 2258 11881 12496 2339 28412 189 323 4831 457 15411 1949 3614 3060 1478 384 17215 459 2299 3309 165 283 9592 4319 27 2531 17401 1697 544 8156 2590 2263 1021 6103 111 1483 5663 29804 1672 156 153399 6311 2590 375 14933 1285 1848 853 183 293 3093 6978 23 174 180 139 179 302 1946 54 2961 5120 902 1597 1462 Xanthosine 2042 347 362 2039 8425 911 16472 595 17383 21364 10193 652 9917 2474 1666 12150 7983 3282 244 3064 16744 1432 3198 9682 27278 31525 10060 16159 4091 6828 13669 36671 472 59865 81 20545 7795 629 12347 30086 267 29436 7453 3834 21283 1035 3254 590 2032 468 9713 46451 46465 57621 6256 22339 5848 23216 6641 2655 2440 131 4453 1806 7081 2455 16906 76685 6179 22522 4748 12439 10511 50630 31976 539 229 14487 31936 7091 32963 10143 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID Phenylalanine-d8 [iSTD] TF17 174.1365 6.98 internal standard Valine-d8 [iSTD] TF25 126.1365 7.69 internal standard 1-Methylguanine TF01 166.0724 5.35 HMDB0003282 1-Methylguanosine QI8304 298.1142 5.37 HMDB0001563 1-Methylhistamine TF02 126.1026 9.79 HMDB0000898 Aminoisobutyric acid TF03 104.0706 7.89 HMDB0001906 Deoxyadenosine QI8494 252.1089 5.47 HMDB0000101 3-Methylhistidine QI18974 170.0924 10.06 HMDB0000479 3-Methylxanthine QI5541 167.0564 3.43 HMDB0001886 4-Acetamidobutanoic acid QI5655 146.0812 3.56 HMDB0003681 4-Guanidinobutanoic acid QI13012 146.0924 7.48 HMDB0003464 4-Pyridoxic acid QI36100 184.0605 4.27 HMDB0000017 5-Acetylamino-6-amino-3-methyluracil QI33847 199.0827 5.56 HMDB0004400 Dihydrocholesterol QI1389 371.3663 1.75 HMDB0000908 5-Amino-levulinic acid TF04 132.0656 8.15 HMDB0001149 5-hydroxytryptophan QI30614 221.092 6.98 HMDB0000472 5-Methylcytosine QI10957 126.0662 6.59 HMDB0002894 7-Methylguanine QI32916 166.0724 6.06 HMDB0000897 7-Methylxanthine QI33935 167.0564 5.52 HMDB0001991 Guanosine QI33867 284.0987 5.55 HMDB0003333 Acetaminophen QI3145 152.0706 2.06 HMDB0001859 N-Acetyl-D-galactosamine QI33441 222.0971 5.78 HMDB0000853 Acisoga QI9282 185.1285 5.9 HMDB0061384 Adenosine QI34327 268.1039 5.29 HMDB0000050 Dimethylarginine TF05 203.1503 9.93 HMDB0001539 Agmatine QI24675 131.1291 9.32 HMDB0001432 Ala-Ala QI15248 161.092 8.13 HMDB0003459 Alanine QI27523 90.055 8.06 HMDB0000161 sn-Glycero-3-phosphocholine QI22908 258.1099 10.69 HMDB0000086 Anserine QI19600 241.1294 10.69 HMDB0000194 Arginine QI24600 175.119 9.36 HMDB0000517 Asparagine QI27093 133.0607 8.19 HMDB0000168 Aspartic acid QI15554 134.0447 8.23 HMDB0000191 Atenolol QI30253 267.1701 7.14 HMDB0001924 beta-Alanine TF06 90.055 8.21 HMDB0000056 3-Guanidinopropanoic acid QI13778 132.0768 7.71 HMDB0013222 Betaine QI17656 118.0862 9.24 HMDB0000043 Bilirubin QI1256 585.2699 1.72 HMDB0000054 Biliverdin QI3035 583.2547 2.05 HMDB0001008 Biotin QI36248 245.0952 4.13 HMDB0000030 Cadaverine QI18119 103.1229 9.48 HMDB0002322 Caffeine QI5121 195.0879 2.97 HMDB0001847 Carnitine QI25214 162.1124 9.04 HMDB0000062 CAR 2:0 QI25487 204.123 8.88 HMDB0000201 CAR 3:0 QI16280 218.1386 8.53 HMDB0000824 CAR DC3:0;2Me QI16786 262.1282 8.75 HMDB0013133 CAR 4:0 QI15484 232.1542 8.21 HMDB0002013 CAR 4:0;OH QI17308 248.149 9.05 HMDB0013127 CAR 5:0 QI14755 246.1698 7.99 HMDB0000688 CAR DC5:0 QI26236 276.1438 8.52 HMDB0013130 CAR 14:0 QI30670 372.3103 6.96 HMDB0005066 CAR 16:0 QI11557 400.3416 6.84 HMDB0000222 CAR 18:0 QI31165 428.3732 6.74 HMDB0000848 CAR 18:1 QI31119 426.3573 6.76 HMDB0005065 CAR 18:2 QI31029 424.3417 6.81 HMDB0006469 CAR 20:0 QI11114 456.4047 6.65 HMDB0006460 Carnosine QI24245 227.1137 9.55 HMDB0000033 Choline QI26261 104.1069 8.51 HMDB0000097 Citrulline QI16398 176.103 8.6 HMDB0000904 Creatine QI16333 132.0767 8.56 HMDB0000064 Creatinine QI31090 114.0662 6.77 HMDB0000562 Cytosine QI10662 112.0505 6.49 HMDB0000630 N1,N12-Diacetylspermine QI23105 287.2437 10.49 HMDB0002172 Dimethylglycine QI16882 104.0706 8.81 HMDB0000092 Ectoine QI24952 143.0816 9.17 gamma-Aminobutyric acid TF08 104.0706 7.89 HMDB0000112 Glutamic acid QI14336 148.0604 7.86 HMDB0000148 Glutamine QI26786 147.0764 8.3 HMDB0000641 Glycine QI15396 76.0393 8.19 HMDB0000123 Glycocholic acid QI8583 466.3161 5.53 HMDB0000138 Glycodeoxycholic acid QI35984 450.3211 4.38 HMDB0000631 Guanidoacetic acid QI15124 118.0611 8.09 HMDB0000128 guanine TF09 152.0567 5.64 HMDB0000132 Histamine QI17935 112.0869 9.38 HMDB0000870 Histidine QI18285 156.0767 9.56 HMDB0000177 L-Histidinol QI24851 142.0975 9.24 HMDB0003431 Hydroxyproline QI15313 132.0655 8.17 HMDB0000725 Hypoxanthine QI34699 137.0458 5.11 HMDB0000157 Imidazolepropionic acid TF10 141.0659 7.69 HMDB0002271 Imidazoleacetic acid QI26725 127.0502 8.31 HMDB0002024 Inosine QI7905 269.0878 5.16 HMDB0000195 Isoleucine TF11 132.1019 7.35 HMDB0000172 Kynurenic acid QI8545 190.0499 5.5 HMDB0000715 Leucine TF12 132.1019 7.22 HMDB0000687 Val-Ala QI13697 189.1234 7.69 HMDB0028929 Linoleoyl-EA QI3230 324.2893 2.06 HMDB0012252 Lysine QI18337 147.1128 9.59 HMDB0000182 Methionine QI12611 150.0583 7.3 HMDB0000696 Methionine sulfoxide QI25459 166.0533 8.89 HMDB0002005 Methylguanidine TF13 74.0713 7.04 HMDB0001522 Methylimidazoleacetic acid QI25081 141.0658 9.1 HMDB0002820 myristoleate QI40899 227.2005 1.78 HMDB0002000 N1-Acetylspermidine QI23621 188.1757 9.98 HMDB0001276 N1-Methyl-2-pyridone-5-carboxamide QI6784 153.0659 4.56 HMDB0004193 N(6)-Methyllysine QI18780 161.1285 9.89 HMDB0002038 N(6),N(6)-Dimethyl-lysine QI23130 175.1442 10.46 HMDB0013287 N-6-Trimethyllysine QI20043 189.1598 11.44 HMDB0001325 N6-Acetyllysine QI26092 189.1233 8.6 HMDB0000206 N-Acetylhistamine QI27831 154.0974 7.96 HMDB0013253 N-Acetylleucine QI4968 174.1126 2.83 HMDB0011756 N-Acetylornithine QI16553 175.1078 8.65 HMDB0003357 N-Acetylarginine QI15964 217.1293 8.39 HMDB0004620 Ureidopropionic acid TF14 133.0608 4.32 HMDB0000026 Monoethylglycinexylidide QI11749 207.1492 6.93 HMDB0060656 Nicotinic acid QI5914 124.0394 3.83 HMDB0001488 Nicotinuric acid QI32107 181.0608 6.39 HMDB0003269 N-Lauroylglycine QI38318 258.2062 2.44 HMDB0013272 N-methylhistamine TF15 126.1026 9.79 HMDB0061685 N-Methyl-proline QI25448 130.0863 8.89 N-Methylserotonin QI10842 191.1179 6.55 HMDB0004369 Targinine QI18310 189.1346 9.57 HMDB0029416 Nor-psi-tropine QI14086 128.107 7.79 HMDB0031667 N-Oleoyl glycine QI38082 340.2842 2.48 HMDB0013631 Ornithine QI24415 133.0971 9.48 HMDB0000214 Pantothenic acid QI5314 220.1178 3.16 HMDB0000210 alpha-N-Phenylacetylglutamine QI7237 265.118 4.81 HMDB0006344 Phenylalanine TF16 166.0863 6.97 HMDB0000159 Choline phosphate TF18 184.0735 10.68 HMDB0001565 Pipecolic acid QI26934 130.0863 8.24 HMDB0000716 Piperine QI39783 286.1434 2 HMDB0029377 Proline QI15928 116.0706 8.37 HMDB0000162 Proline betaine QI24347 144.1019 9.5 HMDB0004827 Pterin QI7620 164.0566 5.04 HMDB0000802 Putrescine QI24292 89.1073 9.53 HMDB0001414 Pyridoxine QI32506 170.0812 6.25 HMDB0000239 Ribothymidine TF19 259.0923 3.1 HMDB0000884 (R)-Salsolinol TF20 180.102 7.23 HMDB0042012 Symmetric dimethyl-arginine TF21 203.1503 9.83 HMDB0003334 Serine QI27925 106.0499 7.94 HMDB0000187 Serotonin QI31701 177.1023 6.54 HMDB0000259 S-Methylcysteine S-oxide QI16796 152.0385 8.75 HMDB0029432 Solanidine QI32788 398.3412 6.12 HMDB0003236 Taurine QI32092 126.0219 6.4 HMDB0000251 Thiamine QI23750 265.1115 9.88 HMDB0000235 Threonine QI28071 120.0655 7.89 HMDB0000167 Trigonelline QI24997 138.055 9.15 HMDB0000875 Tryptamine QI32182 161.1073 6.37 HMDB0000303 Tryptophan TF22 205.0971 6.76 HMDB0000929 Tyramine QI31629 138.0914 6.56 HMDB0000306 Tyrosine TF23 182.0813 7.08 HMDB0000158 Uric acid QI35854 169.0356 4.47 HMDB0000289 Stercobilin QI31089 595.3484 6.77 HMDB0004159 Urocanic acid QI7251 139.0502 4.82 HMDB0000301 Valine TF24 118.0862 7.67 HMDB0000883 Xanthine QI5981 153.0407 3.88 HMDB0000292 LPC 16:0 QI27951 496.3396 7.93 HMDB0010382 LPC 18:3 QI27909 518.3217 7.94 HMDB0010387 LPC 18:2 QI14530 520.3401 7.92 HMDB0010386 LPC 18:1 QI28250 522.3556 7.85 HMDB0002815 PC O-18:0 (C16-PAF) QI28405 524.3712 7.79 HMDB0010384 LPC 20:1 QI28626 550.387 7.74 HMDB0010391 LPC P-16:0 or LPC O-16:1 QI28527 480.3447 7.76 HMDB0010407 LPC P-18:0 or LPC O-18:1 QI14677 508.3762 7.96 HMDB0013122 LPC(P-18:0)/LPC(O-18:1)_B QI13565 508.3763 7.65 HMDB0013122 LPE 16:0 QI31678 454.2924 6.54 HMDB0011503 LPE 18:3 QI31677 476.2747 6.54 HMDB0011478 LPE 18:2 QI31719 478.2927 6.53 HMDB0011507 LPE 18:1 QI31812 480.3084 6.5 HMDB0011506 LPE 18:0 QI10634 482.3241 6.48 HMDB0011130 LPE 20:0 QI28144 510.3557 7.87 HMDB0011511 PC 34:3 QI30940 756.5491 6.85 HMDB0008006 PC 36:2 TF07 786.5978 6.77 HMDB0008039 PC P-34:2 or PC O-34:3 QI11423 742.5726 6.77 HMDB0011211 PE 34:2 QI9031 716.5205 5.76 HMDB0008928 PE P-34:2 or PE O-34:3 QI8946 700.5251 5.71 HMDB0011343 PE P-34:1 or PE O-34:2 QI33580 702.541 5.7 HMDB0008952 PE P-36:2 or PE O-36:3 QI8878 728.5567 5.68 HMDB0011441 SM 18:1;O2/14:0 QI29626 675.5415 7.43 HMDB0012097 SM 18:1;O2/16:0 QI12734 703.5728 7.36 HMDB0010169 threosphingosine QI32978 300.2892 6.02 HMDB0000252 Phytosphingosine QI32734 318.2997 6.14 HMDB0004610 Sphinganine QI9564 302.3048 6.04 HMDB0000269 Cer 18:1;O2/16:0 QI40295 538.5196 1.89 HMDB0004949 Cer 18:1;O2/24:1 QI1880 648.6277 1.83 HMDB0004953 DG 34:1 QI975 617.5126 1.64 HMDB0007102 DG 34:2 QI1022 615.4968 1.65 HMDB0007103 (E,E)-Trichostachine_a QI39254 272.1279 2.06 (E,E)-Trichostachine_b QI4409 272.1278 2.47 13-cis-Retinoic acid QI2467 301.2158 1.95 1-Methyl nicotinamide QI26345 137.071 8.46 1-Methyladenosine QI12371 282.1192 7.19 2-Aminobenzoic acid QI41284 138.055 1.71 3-(N-Acetyl-L-cystein-S-yl) acetaminophen QI34432 313.0848 5.22 3-Dehydroxycarnitine QI17207 146.1175 8.98 3-hydroxynorvaline QI13904 134.0811 7.74 3-Methoxytyramine QI11081 168.1019 6.63 5-(2-Hydroxyethyl)-4-methylthiazole QI37531 144.0478 2.84 5-Hydroxyindoleacetic acid QI39547 192.0656 2.04 5-Hydroxymethyl-4-methyluracil QI36800 157.0608 3.62 7-Methyladenine QI31199 150.0775 6.72 Acetylcholine QI27767 146.1175 7.98 Ala-Arg QI18507 246.1558 9.69 Ala-Gln QI16430 218.1135 8.61 Ala-Glu QI27796 219.0974 7.98 Ala-His QI18634 227.1137 9.78 Ala-Ile QI29371 203.1391 7.52 Ala-Lys QI18700 218.1499 9.83 Ala-Met QI13615 221.0954 7.66 Ala-Phe QI29851 237.1232 7.32 Ala-Thr/Thr-Ala QI27070 191.1027 8.2 alpha-Tocopherol QI40942 431.3515 1.78 Arg-Leu QI17263 288.2027 9.02 Arg-Met QI24963 306.159 9.16 Arg-Phe QI16945 322.1868 8.85 Arg-Pro QI23319 272.1714 10.26 Asn-Ala QI16047 204.0979 8.42 Asn-Arg QI23852 289.1615 9.8 Asn-Phe QI13398 280.1293 7.61 Asn-Val QI14597 232.129 7.94 Asp-Val QI14381 233.113 7.87 C16 Sphinganine QI9690 274.2738 6.1 C16 Sphingosine QI9653 272.2581 6.09 C17 Sphinganine QI32882 288.2893 6.07 C20 Sphinganine QI9547 330.3361 6.03 C20 Sphingosine QI9389 328.3205 5.96 C22 Sphingosine QI9284 356.3519 5.9 CAR 10:1 QI12702 314.2321 7.33 CAR 10:2 QI29256 312.2164 7.57 CAR 12:0 QI30322 344.2791 7.11 CAR 12:1 QI30527 342.2633 7.02 CAR 13:0 QI11894 358.2947 6.98 CAR 14:1 QI11909 370.2947 6.98 CAR 14:2 QI30496 368.279 7.03 CAR 20:4 QI10879 448.3418 6.56 CAR 5:1 QI14987 244.1542 8.06 CAR 8:0 QI13184 288.2166 7.54 CAR 9:0 QI12783 302.2321 7.39 CAR DC6:0 QI15048 290.1595 8.07 Cer 18:1;O2/14:0 QI2316 510.4881 1.91 Cer 18:1;O2/14:1 QI39955 508.4726 1.96 Cer 18:1;O2/15:0 QI2268 524.504 1.9 Cer 18:1;O2/16:1 QI2215 536.5039 1.89 Cer 18:1;O2/16:2 QI2294 534.4885 1.91 Cer 18:1;O2/17:0 QI40348 552.5352 1.88 Cer 18:1;O2/17:1 QI39568 550.5197 2.04 Cer 18:1;O2/18:0 QI40384 566.5502 1.88 Cer 18:1;O2/18:1 QI40421 564.5345 1.87 Cer 18:1;O2/18:2 QI2060 562.5188 1.87 Cer 18:1;O2/19:0 QI2068 580.5656 1.87 Cer 18:1;O2/2:0 QI38003 342.3001 2.51 Cer 18:1;O2/20:0 QI40530 594.5814 1.86 Cer 18:1;O2/20:1 QI2033 592.5659 1.87 Cer 18:1;O2/20:2 QI40523 590.5505 1.86 Cer 18:1;O2/22:0 QI1913 622.612 1.84 Cer 18:1;O2/22:2 QI40547 618.5809 1.85 Cer 18:1;O2/24:0 QI1893 650.6428 1.84 Cer 18:1;O2/4:0 QI40712 370.331 1.82 Cerulenin QI4918 224.1281 2.78 Cholestenone QI41010 385.3461 1.77 Cinnamoylglycine QI37694 206.0813 2.67 Cryptoxanthin QI41424 552.4325 1.68 Cytidine QI32619 244.0924 6.19 Daidzein QI40578 255.0651 1.85 D-alpha-tocopherylquinone QI41117 447.3824 1.75 Deoxycytidine QI10141 228.0977 6.3 DG 36:2 QI918 638.5704 1.62 DG 36:3 QI41497 636.5546 1.65 DG 36:4 QI950 634.5391 1.63 DG 38:5 QI41550 660.5555 1.63 Didanosine QI34869 237.0981 5.04 Diethanolamine QI14118 106.0863 7.8 D-N-Acetylgalactosamine QI33647 204.0866 5.67 DOPA QI28956 198.0762 7.65 D-Urobilinogen QI39575 593.333 2.04 Genistein QI1693 271.0599 1.8 Gln-Ile QI13795 260.1602 7.72 Glu-Gln QI15843 276.1186 8.34 Glu-Ile QI29093 261.1442 7.61 Gly-Arg QI18590 232.1403 9.75 glycidyl linoleate QI41556 337.2732 1.63 Glycitein QI40836 285.0755 1.79 Gly-Pro QI17185 173.0921 8.97 Gly-Ser QI26568 163.0713 8.38 Gly-Val QI14213 175.1078 7.83 hemin QI7445 616.1753 4.94 His-Ile QI25589 269.1605 8.83 His-Phe QI16416 303.1447 8.6 His-Pro QI18965 253.1293 10.05 His-Val QI17585 255.1449 9.2 Homocitrulline QI16373 190.1186 8.59 Ile-Asn QI14726 246.1446 7.98 Ile-Gln QI14865 260.1602 8.03 Ile-Lys QI17983 260.1966 9.41 Ile-Met QI30348 263.1421 7.1 Ile-Pro QI28510 229.1545 7.77 Ile-Ser QI28990 219.1338 7.64 Ile-Ser/Ser-Leu/Leu-Ser/Thr-Val QI14223 219.1339 7.83 Ile-Thr QI28943 233.1494 7.65 Ile-Trp QI32057 318.1807 6.41 Ile-Val QI12112 231.1701 7.08 Indolin-2-one QI3401 134.0601 2.07 isoquinoline-1,5-diol QI4744 162.055 2.62 Kestose/Maltotriose QI12491 527.1583 7.25 Lenticin QI29510 247.1439 7.48 Leu-Leu QI11342 245.1857 6.74 Leu-Phe QI31154 279.1699 6.74 Leu-Tyr QI30941 295.165 6.85 Loperamide QI9217 477.2299 5.86 LPC 14:0 QI15007 468.3083 8.07 LPC 15:0 QI14775 482.3246 7.99 LPC 16:1 QI14728 494.3239 7.98 LPC 20:2 QI28419 548.3717 7.79 LPC 20:3 QI28391 546.3533 7.8 LPC 20:4 QI28375 544.338 7.8 LPC O-16:0 QI27594 482.3603 8.05 LPC O-18:0 QI27978 510.3919 7.92 LPE 14:0 QI11053 426.2611 6.62 LPE 15:0 QI10948 440.2769 6.58 LPE 16:1 QI31625 452.2769 6.56 LPE 17:0 QI10735 468.3086 6.51 LPE 20:1 QI10533 508.3399 6.44 LPE 20:3 QI31871 504.3061 6.48 LPE P-18:0 or LPE O-18:1 QI32183 466.3289 6.37 Lys-Gln QI18901 275.171 9.99 Lys-Gly QI18806 204.1343 9.91 Lys-Ile QI17544 260.1966 9.16 Lys-Pro QI23218 244.1653 10.36 Lys-Ser QI23967 234.1446 9.71 Lys-Tyr QI24939 310.1756 9.18 Lys-Val QI24422 246.181 9.47 Mesalamine QI6352 154.0498 4.23 Met-Lys/Lys-Met QI17819 278.1529 9.32 Met-Val QI12379 249.1266 7.19 N2,N2-Dimethylguanosine QI33707 312.1298 5.64 N6-Methyladenosine QI35102 282.1192 4.91 N-acetyl-5-Aminosalicylic acid QI37310 196.0605 3.04 N-Acetylaspartic acid QI6812 176.0554 4.58 N-Acetylcadaverine QI27724 145.1335 8 N-Acetylglutamic acid QI35537 190.071 4.66 N-Acetylglutamine QI12562 189.087 7.28 N-Acetylhistidine QI26093 198.0849 8.6 N-Acetylisoputreanine QI26608 203.139 8.36 N-Acetylputrescine QI15274 131.1179 8.15 N-Acetylvaline QI5564 160.0968 3.45 Norharmane QI9660 169.0761 6.09 O-ethyl-homoserine QI13882 148.0968 7.74 Oleoyl-EA QI39363 326.3049 2.06 Palmitoyl-EA QI3232 300.2895 2.06 PC 32:0 QI30942 734.5677 6.85 PC 34:1 QI11471 760.5823 6.8 PC 34:2 QI31030 758.5668 6.81 PC 36:3 QI31077 784.5819 6.78 PC O-32:0 QI11612 720.588 6.87 PC P-32:0 or PC O-32:1 QI31028 718.5726 6.81 PC P-34:0 or PC O-34:1 QI31003 746.6039 6.82 PC P-34:1 or PC O-34:2 QI31002 744.5882 6.82 PC P-36:1 or PC O-36:2 QI11457 772.6185 6.79 PE 30:0 QI9162 664.4899 5.83 Phe-Glu QI13324 295.1284 7.59 Phe-Gly QI29415 223.1077 7.51 Phe-Ile QI10746 279.17 6.52 Phe-Lys QI24938 294.1808 9.18 Phe-Met QI31019 297.1263 6.81 Phe-Phe QI31904 313.1542 6.47 Phe-Ser QI13051 253.118 7.5 Phe-Thr QI12989 267.1336 7.47 Phe-Trp QI10211 352.1651 6.33 Phe-Tyr QI10843 329.1491 6.55 Pro-Ala/Ala-Pro QI26443 187.1078 8.43 Pro-Gly QI25853 173.0922 8.69 Pro-hydroxyPro QI25611 229.1182 8.82 Protoporphyrin QI1837 563.2646 1.82 Pro-Val QI27664 215.1389 8.02 Pyridoxamine QI17751 169.0972 9.29 Retinol QI41644 269.2262 1.6 S-Adenosylmethionine QI19313 399.144 10.39 Ser-Arg QI24186 262.1506 9.58 Ser-Ile QI29429 219.1339 7.51 Ser-Pro/Pro-Ser QI16440 203.1027 8.61 Ser-Ser QI15660 193.082 8.27 Ser-Thr QI15340 207.0976 8.18 Ser-Trp QI30209 292.1291 7.16 Ser-Val QI28731 205.1183 7.71 SM 18:1;O2/16:1 QI29751 701.5572 7.38 SM 18:1;O2/18:3 QI12729 725.555 7.35 Stearamide QI39893 284.2945 1.98 Tetradecylamine QI32836 214.2528 6.09 Theobromine QI5503 181.072 3.38 Thr-Arg QI18303 276.1662 9.57 Thr-Gln QI26302 248.1238 8.48 Thr-Glu QI15055 249.108 8.08 Thr-Ile QI12848 233.1494 7.42 Thr-Phe QI29989 267.1336 7.26 Thr-Pro QI26556 217.1183 8.38 Thr-Thr QI15053 221.1131 8.08 Thr-Trp QI12053 306.1442 7.05 Thr-Tyr QI29744 283.1284 7.38 tridecylamine QI32960 200.2374 6.03 Triethanolamine QI14630 150.1125 7.95 Triisopropanolamine QI29641 192.1596 7.42 Trimethylbenzene QI41121 121.1012 1.75 Trp-Gly QI29683 262.1183 7.41 Trp-Thr QI30015 306.1443 7.25 Trp-Trp QI10070 391.176 6.28 Trp-Tyr QI10653 368.16 6.48 Trp-Val QI31441 304.1652 6.63 Tyr-Leu QI31599 295.1648 6.57 Tyr-Pro QI13064 279.1336 7.5 Tyr-Tyr QI12034 345.1439 7.04 Tyr-Val QI30903 281.1493 6.87 Val-Arg/Val-Arg QI24662 274.1871 9.33 Val-Asn QI15524 232.129 8.23 Val-Asp QI13640 233.1131 7.67 Val-Gln QI26896 246.1446 8.25 Val-Glu/Leu-Asp/Ile-Asp/Asp-Leu/Asp-Ile QI26885 247.1287 8.26 Val-Gly QI14741 175.1078 7.98 Val-His QI18320 255.1448 9.58 Val-Lys QI18665 246.181 9.81 Val-Met QI12757 249.1266 7.38 Val-Pro QI14471 215.139 7.9 Val-Ser QI14631 205.1183 7.95 Val-Trp QI11365 304.1652 6.75 Val-Tyr QI12203 281.1492 7.12 Venlafaxine QI31704 278.2111 6.54 Xanthosine QI35749 285.0826 4.54 METABOLITES_END #END