#METABOLOMICS WORKBENCH cnoecker_20230322_162922 DATATRACK_ID:3809 STUDY_ID:ST002517 ANALYSIS_ID:AN004145 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Systems biology illuminates the alternative metabolic niche of the human gut PR:PROJECT_TITLE bacterium Eggerthella lenta PR:PROJECT_TYPE Untargeted LC-MS PR:PROJECT_SUMMARY Human gut bacteria perform diverse metabolic functions with consequences for PR:PROJECT_SUMMARY host health. The prevalent and disease-linked Actinobacterium Eggerthella lenta PR:PROJECT_SUMMARY performs several unusual chemical transformations, but it does not metabolize PR:PROJECT_SUMMARY sugars and its core growth strategy remains unclear. To obtain a comprehensive PR:PROJECT_SUMMARY view of the metabolic network of E. lenta, we generated several complementary PR:PROJECT_SUMMARY resources: defined culture media, metabolomics profiles of strain isolates, and PR:PROJECT_SUMMARY a curated genome-scale metabolic reconstruction. Stable isotope-resolved PR:PROJECT_SUMMARY metabolomics revealed that E. lenta uses acetate as a key carbon source while PR:PROJECT_SUMMARY catabolizing arginine to generate ATP, traits which could be recapitulated in PR:PROJECT_SUMMARY silico by our updated metabolic model. We compared these in vitro findings with PR:PROJECT_SUMMARY metabolite shifts observed in E. lenta-colonized gnotobiotic mice, identifying PR:PROJECT_SUMMARY shared signatures across environments and highlighting catabolism of the host PR:PROJECT_SUMMARY signaling metabolite agmatine as an alternative energy pathway. Together, our PR:PROJECT_SUMMARY results elucidate a distinctive metabolic niche filled by E. lenta in the gut PR:PROJECT_SUMMARY ecosystem. PR:INSTITUTE University of California, San Francisco PR:DEPARTMENT Microbiology and Immunology PR:LABORATORY Peter Turnbaugh PR:LAST_NAME Noecker PR:FIRST_NAME Cecilia PR:ADDRESS 513 Parnassus Ave HSW1501, San Francisco, CA 94143 PR:EMAIL cecilia.noecker@ucsf.edu PR:PHONE 415-502-3264 PR:FUNDING_SOURCE This work was supported by the National Institutes of Health (2R01HL122593; PR:FUNDING_SOURCE 1R01AT011117; 1R01DK114034 to P.J.T., F32GM140808 to C.N.). P.J.T. is a Chan PR:FUNDING_SOURCE Zuckerberg Biohub Investigator and held an Investigators in the Pathogenesis of PR:FUNDING_SOURCE Infectious Disease Award from the Burroughs Wellcome Fund. PR:PUBLICATIONS https://doi.org/10.1101/2022.09.19.508335 PR:DOI http://dx.doi.org/10.21228/M89B04 #STUDY ST:STUDY_TITLE Time course 2: Growth of Eggerthella lenta in defined media with some samples ST:STUDY_TITLE receiving 13C2 stable isotope labeled acetate (intracellular samples) ST:STUDY_TYPE Untargeted LC-MS ST:STUDY_SUMMARY This dataset contains untargeted metabolomics analysis of supernatants from 3 ST:STUDY_SUMMARY strains of Eggerthella lenta grown in defined EDM1 media with varying acetate ST:STUDY_SUMMARY concentrations. One set of samples grew in EDM1 containing 13C2 stable isotope ST:STUDY_SUMMARY labeled acetate. Samples were collected at a subset of time points for ST:STUDY_SUMMARY extraction of intracellular metabolites. ST:INSTITUTE University of California, San Francisco ST:LAST_NAME Noecker ST:FIRST_NAME Cecilia ST:ADDRESS 513 Parnassus Ave HSW1501, San Francisco, CA 94143 ST:EMAIL cecilia.noecker@ucsf.edu ST:PHONE 415-502-3264 ST:SUBMIT_DATE 2023-03-22 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Eggerthella lenta SU:TAXONOMY_ID 84112 SU:GENOTYPE_STRAIN DSM 2243, Valencia, AB8n2 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1 2243_Ac0_1_TP4i Strain:2243 | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F1; RAW_FILE_NAME=Neg_2243_Ac0_1_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac0_1_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac0_1_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac0_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac0_2_TP4i Strain:2243 | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F3; RAW_FILE_NAME=Neg_2243_Ac0_2_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac0_2_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac0_2_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac0_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac0_3_TP4i Strain:2243 | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F5; 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RAW_FILE_NAME=Neg_2243_Ac1L_2_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac1L_2_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac1L_2_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac1L_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac1L_3_TP6i Strain:2243 | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F18; RAW_FILE_NAME=Neg_2243_Ac1L_3_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac1L_3_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac1L_3_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac1L_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac1_1_TP4i Strain:2243 | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F7; RAW_FILE_NAME=Neg_2243_Ac1_1_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac1_1_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac1_1_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac1_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac1_2_TP4i Strain:2243 | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F9; RAW_FILE_NAME=Neg_2243_Ac1_2_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac1_2_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac1_2_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac1_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac1_3_TP4i Strain:2243 | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F11; 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RAW_FILE_NAME=Neg_AB8n2_Ac10L_3_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10L_3_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10L_3_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10L_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac10L_1_TP6i Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F56; RAW_FILE_NAME=Neg_AB8n2_Ac10L_1_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10L_1_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10L_1_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10L_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac10L_2_TP6i Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F58; RAW_FILE_NAME=Neg_AB8n2_Ac10L_2_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10L_2_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10L_2_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10L_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac10L_3_TP6i Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F60; RAW_FILE_NAME=Neg_AB8n2_Ac10L_3_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10L_3_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10L_3_TP6i.mzML; RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac10_1_TP4i Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F49; RAW_FILE_NAME=Neg_AB8n2_Ac10_1_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10_1_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10_1_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac10_2_TP4i Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F51; RAW_FILE_NAME=Neg_AB8n2_Ac10_2_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10_2_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10_2_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac10_3_TP4i Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F53; RAW_FILE_NAME=Neg_AB8n2_Ac10_3_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10_3_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10_3_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac10_1_TP6i Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F50; RAW_FILE_NAME=Neg_AB8n2_Ac10_1_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10_1_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10_1_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac10_2_TP6i Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F52; RAW_FILE_NAME=Neg_AB8n2_Ac10_2_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10_2_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10_2_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac10_3_TP6i Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F54; RAW_FILE_NAME=Neg_AB8n2_Ac10_3_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10_3_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10_3_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac1L_1_TP4i Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F43; RAW_FILE_NAME=Neg_AB8n2_Ac1L_1_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1L_1_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1L_1_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1L_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac1L_2_TP4i Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F45; RAW_FILE_NAME=Neg_AB8n2_Ac1L_2_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1L_2_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1L_2_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1L_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac1L_3_TP4i Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F47; RAW_FILE_NAME=Neg_AB8n2_Ac1L_3_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1L_3_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1L_3_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1L_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac1L_1_TP6i Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F44; RAW_FILE_NAME=Neg_AB8n2_Ac1L_1_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1L_1_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1L_1_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1L_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac1L_2_TP6i Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F46; RAW_FILE_NAME=Neg_AB8n2_Ac1L_2_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1L_2_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1L_2_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1L_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac1L_3_TP6i Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F48; RAW_FILE_NAME=Neg_AB8n2_Ac1L_3_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1L_3_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1L_3_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1L_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac1_1_TP4i Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F37; RAW_FILE_NAME=Neg_AB8n2_Ac1_1_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1_1_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1_1_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac1_2_TP4i Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F39; RAW_FILE_NAME=Neg_AB8n2_Ac1_2_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1_2_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1_2_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac1_3_TP4i Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F41; RAW_FILE_NAME=Neg_AB8n2_Ac1_3_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1_3_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1_3_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac1_1_TP6i Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F38; RAW_FILE_NAME=Neg_AB8n2_Ac1_1_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1_1_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1_1_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac1_2_TP6i Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F40; RAW_FILE_NAME=Neg_AB8n2_Ac1_2_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1_2_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1_2_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac1_3_TP6i Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F42; RAW_FILE_NAME=Neg_AB8n2_Ac1_3_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac1_3_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac1_3_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac1_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_1 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_1.raw; RAW_FILE_NAME=Pos_Intra_BK_1.raw; RAW_FILE_NAME=Neg_Intra_BK_1.mzML; RAW_FILE_NAME=Pos_Intra_BK_1.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_2 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_2.raw; RAW_FILE_NAME=Pos_Intra_BK_2.raw; RAW_FILE_NAME=Neg_Intra_BK_2.mzML; RAW_FILE_NAME=Pos_Intra_BK_2.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_3 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_3.raw; RAW_FILE_NAME=Pos_Intra_BK_3.raw; RAW_FILE_NAME=Neg_Intra_BK_3.mzML; RAW_FILE_NAME=Pos_Intra_BK_3.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_4 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_4.raw; RAW_FILE_NAME=Pos_Intra_BK_4.raw; RAW_FILE_NAME=Neg_Intra_BK_4.mzML; RAW_FILE_NAME=Pos_Intra_BK_4.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_5 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_5.raw; RAW_FILE_NAME=Pos_Intra_BK_5.raw; RAW_FILE_NAME=Neg_Intra_BK_5.mzML; RAW_FILE_NAME=Pos_Intra_BK_5.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_6 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_6.raw; RAW_FILE_NAME=Pos_Intra_BK_6.raw; RAW_FILE_NAME=Neg_Intra_BK_6.mzML; RAW_FILE_NAME=Pos_Intra_BK_6.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_7 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_7.raw; RAW_FILE_NAME=Pos_Intra_BK_7.raw; RAW_FILE_NAME=Neg_Intra_BK_7.mzML; RAW_FILE_NAME=Pos_Intra_BK_7.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_8 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_8.raw; RAW_FILE_NAME=Pos_Intra_BK_8.raw; RAW_FILE_NAME=Neg_Intra_BK_8.mzML; RAW_FILE_NAME=Pos_Intra_BK_8.mzML SUBJECT_SAMPLE_FACTORS - Intra_BK_9 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_BK_9.raw; RAW_FILE_NAME=Pos_Intra_BK_9.raw; RAW_FILE_NAME=Neg_Intra_BK_9.mzML; RAW_FILE_NAME=Pos_Intra_BK_9.mzML SUBJECT_SAMPLE_FACTORS - Intra_pool_1 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_pool_1.raw; RAW_FILE_NAME=Pos_Intra_pool_1.raw; RAW_FILE_NAME=Neg_Intra_pool_1.mzML; RAW_FILE_NAME=Pos_Intra_pool_1.mzML SUBJECT_SAMPLE_FACTORS - Intra_pool_2 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_pool_2.raw; RAW_FILE_NAME=Pos_Intra_pool_2.raw; RAW_FILE_NAME=Neg_Intra_pool_2.mzML; RAW_FILE_NAME=Pos_Intra_pool_2.mzML SUBJECT_SAMPLE_FACTORS - Intra_pool_3 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_pool_3.raw; RAW_FILE_NAME=Pos_Intra_pool_3.raw; RAW_FILE_NAME=Neg_Intra_pool_3.mzML; RAW_FILE_NAME=Pos_Intra_pool_3.mzML SUBJECT_SAMPLE_FACTORS - Intra_pool_4 Strain:- | AcetateGroup:- | TimePoint:- | Time:- F_ID=-; RAW_FILE_NAME=Neg_Intra_pool_4.raw; RAW_FILE_NAME=Pos_Intra_pool_4.raw; RAW_FILE_NAME=Neg_Intra_pool_4.mzML; RAW_FILE_NAME=Pos_Intra_pool_4.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac0_1_TP4i Strain:c | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F61; RAW_FILE_NAME=Neg_c_Ac0_1_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac0_1_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac0_1_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac0_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac0_2_TP4i Strain:c | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F63; RAW_FILE_NAME=Neg_c_Ac0_2_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac0_2_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac0_2_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac0_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac0_1_TP6i Strain:c | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F62; RAW_FILE_NAME=Neg_c_Ac0_1_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac0_1_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac0_1_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac0_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac0_2_TP6i Strain:c | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F64; RAW_FILE_NAME=Neg_c_Ac0_2_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac0_2_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac0_2_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac0_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac10L_1_TP4i Strain:c | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F77; RAW_FILE_NAME=Neg_c_Ac10L_1_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac10L_1_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac10L_1_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac10L_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac10L_2_TP4i Strain:c | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F79; RAW_FILE_NAME=Neg_c_Ac10L_2_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac10L_2_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac10L_2_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac10L_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac10L_1_TP6i Strain:c | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F78; RAW_FILE_NAME=Neg_c_Ac10L_1_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac10L_1_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac10L_1_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac10L_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac10L_2_TP6i Strain:c | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F80; RAW_FILE_NAME=Neg_c_Ac10L_2_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac10L_2_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac10L_2_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac10L_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac10_1_TP4i Strain:c | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F73; RAW_FILE_NAME=Neg_c_Ac10_1_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac10_1_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac10_1_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac10_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac10_2_TP4i Strain:c | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F75; RAW_FILE_NAME=Neg_c_Ac10_2_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac10_2_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac10_2_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac10_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac10_1_TP6i Strain:c | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F74; RAW_FILE_NAME=Neg_c_Ac10_1_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac10_1_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac10_1_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac10_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac10_2_TP6i Strain:c | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F76; RAW_FILE_NAME=Neg_c_Ac10_2_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac10_2_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac10_2_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac10_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac1L_1_TP4i Strain:c | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F69; RAW_FILE_NAME=Neg_c_Ac1L_1_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac1L_1_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac1L_1_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac1L_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac1L_2_TP4i Strain:c | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F71; RAW_FILE_NAME=Neg_c_Ac1L_2_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac1L_2_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac1L_2_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac1L_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac1L_1_TP6i Strain:c | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F70; RAW_FILE_NAME=Neg_c_Ac1L_1_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac1L_1_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac1L_1_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac1L_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac1L_2_TP6i Strain:c | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F72; RAW_FILE_NAME=Neg_c_Ac1L_2_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac1L_2_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac1L_2_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac1L_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac1_1_TP4i Strain:c | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F65; RAW_FILE_NAME=Neg_c_Ac1_1_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac1_1_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac1_1_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac1_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac1_2_TP4i Strain:c | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F67; RAW_FILE_NAME=Neg_c_Ac1_2_TP4i.raw; RAW_FILE_NAME=Pos_c_Ac1_2_TP4i.raw; RAW_FILE_NAME=Neg_c_Ac1_2_TP4i.mzML; RAW_FILE_NAME=Pos_c_Ac1_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 c_Ac1_1_TP6i Strain:c | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F66; RAW_FILE_NAME=Neg_c_Ac1_1_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac1_1_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac1_1_TP6i.mzML; RAW_FILE_NAME=Pos_c_Ac1_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 c_Ac1_2_TP6i Strain:c | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F68; RAW_FILE_NAME=Neg_c_Ac1_2_TP6i.raw; RAW_FILE_NAME=Pos_c_Ac1_2_TP6i.raw; RAW_FILE_NAME=Neg_c_Ac1_2_TP6i.mzML; RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac0_1_TP4i Strain:Valencia | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F94; RAW_FILE_NAME=Neg_Valencia_Ac0_1_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac0_1_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac0_1_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac0_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac0_2_TP4i Strain:Valencia | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F96; RAW_FILE_NAME=Neg_Valencia_Ac0_2_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac0_2_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac0_2_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac0_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac0_3_TP4i Strain:Valencia | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F98; RAW_FILE_NAME=Neg_Valencia_Ac0_3_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac0_3_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac0_3_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac0_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac0_1_TP6i Strain:Valencia | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F95; 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RAW_FILE_NAME=Neg_Valencia_Ac1_1_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1_1_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1_1_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac1_2_TP4i Strain:Valencia | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F102; RAW_FILE_NAME=Neg_Valencia_Ac1_2_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1_2_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1_2_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac1_3_TP4i Strain:Valencia | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F104; RAW_FILE_NAME=Neg_Valencia_Ac1_3_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1_3_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1_3_TP4i.mzML; RAW_FILE_NAME=- SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac1_1_TP6i Strain:Valencia | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F101; RAW_FILE_NAME=Neg_Valencia_Ac1_1_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1_1_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1_1_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac1_2_TP6i Strain:Valencia | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F103; RAW_FILE_NAME=Neg_Valencia_Ac1_2_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1_2_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1_2_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac1_3_TP6i Strain:Valencia | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F105; RAW_FILE_NAME=Neg_Valencia_Ac1_3_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1_3_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1_3_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1_3_TP6i.mzML #COLLECTION CO:COLLECTION_SUMMARY Time course experiments were conducted in tubes in the anaerobic chamber in a CO:COLLECTION_SUMMARY 37°C incubator. For all metabolomics experiments, three independent culture CO:COLLECTION_SUMMARY replicates were included for each condition, with an equal number of CO:COLLECTION_SUMMARY uninoculated control tubes. Starter cultures and inocula were prepared as CO:COLLECTION_SUMMARY described above for growth assays. 5mLs of defined media was added to VWR glass CO:COLLECTION_SUMMARY culture tubes (53283-800) with screw caps. The PBS-washed inoculum was added to CO:COLLECTION_SUMMARY culture tubes to obtain an approximate starting OD600 of 0.001. A preliminary CO:COLLECTION_SUMMARY growth assay was conducted to define time points spanning the exponential growth CO:COLLECTION_SUMMARY phase in the tested conditions. At each time point, OD600 measurements of all CO:COLLECTION_SUMMARY inoculated tubes were first measured using a Hach DR1900 spectrophotometer, with CO:COLLECTION_SUMMARY a paired control tube to normalize for the background. 100 μL from each tube CO:COLLECTION_SUMMARY were then transferred into a 96-well microplate, which was sealed and removed CO:COLLECTION_SUMMARY from the anaerobic chamber. Plates were centrifuged at 1,928 rcf at 4°C for 8 CO:COLLECTION_SUMMARY minutes, after which supernatants were collected into fresh polypropylene tubes CO:COLLECTION_SUMMARY or plates, sealed, and flash-frozen in liquid nitrogen. Two time course CO:COLLECTION_SUMMARY experiments were carried out with stable isotope-labeled substrates. CO:COLLECTION_SUMMARY Experimental groups included conditions in which sodium acetate in the defined CO:COLLECTION_SUMMARY media was replaced with 13C2 labeled sodium acetate (Sigma-Aldrich 282014), CO:COLLECTION_SUMMARY along with a matched experimental group with the same concentration of unlabeled CO:COLLECTION_SUMMARY substrate. Intracellular extract samples were prepared with the following CO:COLLECTION_SUMMARY procedure, which was optimized for lysis of thick gram-positive cell walls: 600 CO:COLLECTION_SUMMARY μL of culture was transferred to an Eppendorf tube in anaerobic conditions and CO:COLLECTION_SUMMARY subsequently centrifuged at 10,000rcf for three minutes at 4°C, after which the CO:COLLECTION_SUMMARY supernatant was removed and the samples were immediately flash frozen to quench CO:COLLECTION_SUMMARY metabolites. 300 μL of cold methanol was then added to each pellet, followed by CO:COLLECTION_SUMMARY sonication on ice for 5 minutes and then shaking at 4°C for 4-12 hours. Samples CO:COLLECTION_SUMMARY were then centrifuged at 4°C at 15,000 rcf for 8 minutes, after which 120 μL CO:COLLECTION_SUMMARY of supernatant was transferred to fresh tubes and stored at -80°C until CO:COLLECTION_SUMMARY analysis. CO:SAMPLE_TYPE Bacterial culture supernatant CO:COLLECTION_FREQUENCY at time points specified in study design table over 64 hours (full growth phase) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY For growth and metabolomics experiments, glycerol stocks of the 3 E. lenta TR:TREATMENT_SUMMARY strains were first streaked on BHI+ agar plates and incubated at 37°C for 2-3 TR:TREATMENT_SUMMARY days. Individual colonies were inoculated into 3-4 mL liquid BHI+ and incubated TR:TREATMENT_SUMMARY at 37°C for 40-48 hours, or until approximately early stationary phase. Culture TR:TREATMENT_SUMMARY optical density (600 nm wavelength absorbance, OD600) was measured using a Hach TR:TREATMENT_SUMMARY DR1900 spectrophotometer. 1 mL samples of BHI starter cultures were then TR:TREATMENT_SUMMARY centrifuged at 1,568 rcf for 4 minutes in a microcentrifuge (ThermoScientific TR:TREATMENT_SUMMARY mySpin 12) in the anaerobic chamber and resuspended in 1 mL sterile TR:TREATMENT_SUMMARY phosphate-buffered saline (PBS). The resulting suspension was vortexed and TR:TREATMENT_SUMMARY diluted to an approximate OD600 of 0.1, and used as inoculum into defined TR:TREATMENT_SUMMARY experimental conditions. Varying media conditions were prepared separately and TR:TREATMENT_SUMMARY all allowed to fully reduce in the anaerobic chamber prior to inoculation. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Prior to analysis, intracellular samples were dried at room temperature via SP:SAMPLEPREP_SUMMARY Centrivap Benchtop Concentrator (Labconco Corp.). Samples were re-suspended in SP:SAMPLEPREP_SUMMARY 60 μL of a chilled solution of 1:1 methanol and acetonitrile, with 24% water at SP:SAMPLEPREP_SUMMARY -20oC containing the internal standards CUDA and VAL-TYR-VAL each at 60 ng/mL. SP:SAMPLEPREP_SUMMARY Samples were centrifuged at 4°C, 4,122 rcf for 5 minutes and the supernatant SP:SAMPLEPREP_SUMMARY transferred to a vial and immediately capped for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Samples, sterile media, pools, and blanks were promptly added to a Thermo CH:CHROMATOGRAPHY_SUMMARY Vanquish Autosampler at 4°C in a Vanquish UHPLC (Thermo Fisher Scientific, CH:CHROMATOGRAPHY_SUMMARY Waltham, MA). Chromatographic separation was performed using an ACQUITY Bridged CH:CHROMATOGRAPHY_SUMMARY Ethylene Hybrid (BEH) Amide column 2.1 x 150 mm, 1.7-micron particle size, CH:CHROMATOGRAPHY_SUMMARY (Waters Corp. Milford, MA), using chromatographic conditions published elsewhere CH:CHROMATOGRAPHY_SUMMARY (HILIC method described in the Supplementary Methods of CH:CHROMATOGRAPHY_SUMMARY doi.org/10.1038/s41586-021-03707-9). CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) CH:COLUMN_TEMPERATURE 40 CH:FLOW_GRADIENT The gradient profile was held at 100% B for 2 minutes, from 100% B to 70% B in 5 CH:FLOW_GRADIENT minutes, holding at 70% B for 0.7 minute, from 70% B to 40% B for 1.3 minutes, CH:FLOW_GRADIENT holding at 40% B for 0.5 minutes, from 40% B to 30% B for 0.75 minutes, before CH:FLOW_GRADIENT returning to 100% B for 2.5 minutes and holding at 100% B for 4 minutes. CH:FLOW_RATE 400 μL per minute CH:SOLVENT_A 100% water; 0.125% formic acid; 10 mM ammonium formate, pH 3 CH:SOLVENT_B 95% acetonitrile/5% water; 0.125% formic acid; 10 mM ammonium formate CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Full MS-ddMS2 data was collected, an inclusion list was used to prioritize MS2 MS:MS_COMMENTS selection of metabolites from our in-house ‘local’ library, when additional MS:MS_COMMENTS scan bandwidth was available MS2 was collected in a data-dependent manner. Mass MS:MS_COMMENTS range was 60-900 mz, resolution was 60k (MS1) and 15k (MS2), centroid data was MS:MS_COMMENTS collected, loop count was 4, isolation window was 1.5 Da. In SIRM samples, MS:MS_COMMENTS deuterated internal standards were replaced with CUDA and Val-Tyr-Val to enable MS:MS_COMMENTS untargeted enrichment analysis. LC-MS/MS analysis conditions for SIRM MS:MS_COMMENTS metabolomics were identical to those used for standard untargeted metabolomics. MS:MS_COMMENTS Intra- and extracellular untargeted data generated from SIRM experiments was MS:MS_COMMENTS analyzed separately using Compound Discoverer version 3.3 (Thermo Scientific, MS:MS_COMMENTS Bremen, Germany). Samples treated with labeled compounds were always paired with MS:MS_COMMENTS matched samples treated with unlabeled compounds in order to correct for MS:MS_COMMENTS naturally occurring isotope abundances. Unlabeled samples were used for compound MS:MS_COMMENTS detection and formula assignment via isotope pattern-based prediction, spectral MS:MS_COMMENTS library matches, or mass lists matches. The isotope patterns and formulas from MS:MS_COMMENTS the sample files then served as a reference for the detection of potential MS:MS_COMMENTS isotopologues per compound in the labeled sample type. A specification of the MS:MS_COMMENTS full Compound Discoverer workflow is available at MS:MS_COMMENTS https://github.com/turnbaughlab/2022_Noecker_ElentaMetabolism. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative ion counts MS_METABOLITE_DATA_START Samples 2243_Ac0_1_TP4i 2243_Ac0_2_TP4i 2243_Ac0_3_TP4i 2243_Ac0_1_TP6i 2243_Ac0_2_TP6i 2243_Ac0_3_TP6i 2243_Ac10L_1_TP4i 2243_Ac10L_2_TP4i 2243_Ac10L_3_TP4i 2243_Ac10L_1_TP6i 2243_Ac10L_2_TP6i 2243_Ac10L_3_TP6i 2243_Ac10_1_TP4i 2243_Ac10_2_TP4i 2243_Ac10_3_TP4i 2243_Ac10_1_TP6i 2243_Ac10_2_TP6i 2243_Ac10_3_TP6i 2243_Ac1L_1_TP4i 2243_Ac1L_2_TP4i 2243_Ac1L_3_TP4i 2243_Ac1L_1_TP6i 2243_Ac1L_2_TP6i 2243_Ac1L_3_TP6i 2243_Ac1_1_TP4i 2243_Ac1_2_TP4i 2243_Ac1_3_TP4i 2243_Ac1_1_TP6i 2243_Ac1_2_TP6i 2243_Ac1_3_TP6i AB8n2_Ac0_1_TP4i AB8n2_Ac0_2_TP4i AB8n2_Ac0_3_TP4i AB8n2_Ac0_1_TP6i AB8n2_Ac0_2_TP6i AB8n2_Ac0_3_TP6i AB8n2_Ac10L_1_TP4i AB8n2_Ac10L_2_TP4i AB8n2_Ac10L_3_TP4i AB8n2_Ac10L_1_TP6i AB8n2_Ac10L_2_TP6i AB8n2_Ac10L_3_TP6i AB8n2_Ac10_1_TP4i AB8n2_Ac10_2_TP4i AB8n2_Ac10_3_TP4i AB8n2_Ac10_1_TP6i AB8n2_Ac10_2_TP6i AB8n2_Ac10_3_TP6i AB8n2_Ac1L_1_TP4i AB8n2_Ac1L_2_TP4i AB8n2_Ac1L_3_TP4i AB8n2_Ac1L_1_TP6i AB8n2_Ac1L_2_TP6i AB8n2_Ac1L_3_TP6i AB8n2_Ac1_1_TP4i AB8n2_Ac1_2_TP4i AB8n2_Ac1_3_TP4i AB8n2_Ac1_1_TP6i AB8n2_Ac1_2_TP6i AB8n2_Ac1_3_TP6i Intra_BK_2 Intra_BK_3 Intra_BK_4 Intra_BK_5 Intra_BK_6 Intra_BK_7 Intra_BK_8 Intra_BK_9 c_Ac0_1_TP4i c_Ac0_2_TP4i c_Ac0_1_TP6i c_Ac0_2_TP6i c_Ac10L_1_TP4i c_Ac10L_2_TP4i c_Ac10L_1_TP6i c_Ac10L_2_TP6i c_Ac10_1_TP4i c_Ac10_2_TP4i c_Ac10_1_TP6i c_Ac10_2_TP6i c_Ac1L_1_TP4i c_Ac1L_2_TP4i c_Ac1L_1_TP6i c_Ac1L_2_TP6i c_Ac1_1_TP4i c_Ac1_2_TP4i c_Ac1_1_TP6i c_Ac1_2_TP6i Valencia_Ac0_1_TP4i Valencia_Ac0_2_TP4i Valencia_Ac0_3_TP4i Valencia_Ac0_1_TP6i Valencia_Ac0_2_TP6i Valencia_Ac0_3_TP6i Valencia_Ac10L_1_TP4i Valencia_Ac10L_2_TP4i Valencia_Ac10L_3_TP4i Valencia_Ac10L_1_TP6i Valencia_Ac10L_2_TP6i Valencia_Ac10L_3_TP6i Valencia_Ac10_1_TP4i Valencia_Ac10_2_TP4i Valencia_Ac10_3_TP4i Valencia_Ac10_1_TP6i Valencia_Ac10_2_TP6i Valencia_Ac10_3_TP6i Valencia_Ac1L_1_TP4i Valencia_Ac1L_2_TP4i Valencia_Ac1L_3_TP4i Valencia_Ac1L_1_TP6i Valencia_Ac1L_2_TP6i Valencia_Ac1L_3_TP6i Valencia_Ac1_1_TP4i Valencia_Ac1_2_TP4i Valencia_Ac1_3_TP4i Valencia_Ac1_1_TP6i Valencia_Ac1_2_TP6i Valencia_Ac1_3_TP6i Factors Strain:2243 | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:2243 | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:2243 | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:AB8n2 | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:- | AcetateGroup:- | TimePoint:- | Time:- Strain:- | AcetateGroup:- | TimePoint:- | Time:- Strain:- | AcetateGroup:- | TimePoint:- | Time:- Strain:- | AcetateGroup:- | TimePoint:- | Time:- Strain:- | AcetateGroup:- | TimePoint:- | Time:- Strain:- | AcetateGroup:- | TimePoint:- | Time:- Strain:- | AcetateGroup:- | TimePoint:- | Time:- Strain:- | AcetateGroup:- | TimePoint:- | Time:- Strain:c | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:c | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:c | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:0 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:0 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:10L | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:10L | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:10 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:10 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:1L | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:1L | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:1 | TimePoint:TP3 | Time:23 Strain:Valencia | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:1 | TimePoint:TP5 | Time:39 Strain:Valencia | AcetateGroup:1 | TimePoint:TP5 | Time:39 Pos_1-Methyl-1_3-dihydro-2H-benzimidazole-2-thione_164.04082_165.048_1.195_ExRate0 137182743.0000 237886990.2000 188220004.1000 132436556.3000 14538863.2500 152276166.9000 19037250.3100 101988141.0000 73669333.9300 148168227.6000 275248.9837 108616597.5000 124747169.0000 116355926.9000 173653944.8000 21894709.8300 201203208.1000 28742208.4100 248294871.4000 109296824.1000 166896192.6000 245656812.7000 224443480.3000 65838068.0800 136232139.7000 58748903.6000 68772148.2500 16145530.5600 83353850.5700 171223430.0000 148845836.7000 161613074.1000 163576980.5000 128643455.4000 58008595.6000 128347233.4000 117742360.5000 24995215.4500 190208082.1000 153005645.4000 136770294.1000 156420279.2000 243517.6032 111810937.3000 307129975.5000 45294279.1500 127769533.7000 140421395.1000 76345816.1900 12136541.3900 103939796.8000 70117987.0700 3000367.9060 2701471.8310 531129297.1000 330016.4698 215230671.6000 161644206.3000 249100732.1000 116966099.6000 106431035.7000 86070326.4600 49337633.3100 107661302.5000 197011164.0000 81026334.9900 232042690.3000 215038969.6000 89048902.9400 169288565.5000 28805688.3800 66145448.8300 4621258.1080 25582209.2900 47239022.5100 182229454.5000 135843849.3000 333672914.5000 Pos_1-Methyl-1_3-dihydro-2H-benzimidazole-2-thione_164.04082_165.048_1.195_ExRate1 53569.6292 Pos_1-Methyl-1_3-dihydro-2H-benzimidazole-2-thione_164.04082_165.048_1.195_ExRate2 640845.0626 237484.3764 516632.4603 202258.6168 385546.1001 373438.7953 156739.9283 118731.1291 217054.7551 154755.3940 130007.6109 387002.7544 689204.5226 1207148.3400 146764.3877 447098.7228 282996.2038 273044.5730 125868.4218 274910.1048 396582.2999 Pos_3-(2-methylpropyl)-octahydropyrrolo[1_2-a]pyrazine-1_4-dione_210.13683_211.144_6.261_ExRate0 17543189.6400 17655782.0800 79560703.3000 3728301.8800 29572589.1700 12687937.6100 5448947.7110 14288803.2100 8743023.2770 8014406.0100 8431112.6820 4721247.6790 163396.8381 7069527.1280 30928713.5400 41535401.9400 5615938.7240 28278287.0500 2896152.8640 21497543.8200 6114764.6120 8127853.5760 10346502.7900 11351826.8400 17881138.7500 6353619.2930 14662929.9900 13924066.2600 5880645.6490 22343492.1300 23128053.1900 23622469.0100 173543.2720 117793.1670 296705.4033 10594431.5100 1396215.6520 25188602.6800 4760665.2680 41836730.6800 11882307.7800 8499098.7770 4982185.0220 4855056.7490 32378051.3500 9075301.9560 29374809.7800 30810175.2800 4108160.8790 13015940.0300 Pos_3-(2-methylpropyl)-octahydropyrrolo[1_2-a]pyrazine-1_4-dione_210.13683_211.144_6.261_ExRate10 56241.1463 46072.0249 Pos_3-(2-methylpropyl)-octahydropyrrolo[1_2-a]pyrazine-1_4-dione_210.13683_211.144_6.261_ExRate2 303501.5978 159813.7144 59028.0897 85459.6530 121508.4373 Pos_3-(2-methylpropyl)-octahydropyrrolo[1_2-a]pyrazine-1_4-dione_210.13683_211.144_6.261_ExRate3 177.8335 113.2297 108.3658 137.3996 Pos_3-(2-methylpropyl)-octahydropyrrolo[1_2-a]pyrazine-1_4-dione_210.13683_211.144_6.261_ExRate4 341082.8639 217173.4055 207844.4441 263530.9944 Pos_4-Guanidinobutyric acid_145.08513_146.0922_7.674_ExRate0 1167714.2580 658988.7261 1046150.9170 297111891.0000 288984172.6000 248164645.4000 3448310.6860 1051736.7170 3030896.8510 53378480.3100 593436743.2000 273519090.7000 4461326.4670 2608938.5800 2793556.3930 161216680.3000 197048291.4000 111168671.5000 2185799.3230 9311796.7380 1986413.2800 762937792.2000 134994431.6000 111264544.4000 1045011.0000 16517659.7100 950941.1256 200765349.9000 537167395.6000 218581328.4000 2422247.5370 2771546.8240 1304113.9550 145142245.7000 161561983.9000 52586222.8000 2186635.0880 3448533.2310 3254607.2290 257865587.4000 111809271.6000 154633866.4000 5599693.4870 2907594.8770 3152111.1450 94152703.3800 185138880.4000 114360336.0000 3401951.0290 6385052.8120 3539178.9020 107722627.9000 178749242.1000 189327818.1000 3267954.9990 3585657.9410 2228895.8980 133662046.3000 346166416.6000 397578530.0000 1118609.3830 260445.8396 566698.6723 543393.4902 737638.8932 580685.3994 1275358.9320 632835.0278 688928.5755 4583417.8430 577204256.8000 307653140.1000 3148232.9140 2370318.6560 726400837.5000 186465221.6000 1259587.3270 2357591.8330 790610770.1000 933474749.8000 1037379.7400 3217233.2900 833891707.0000 810516122.2000 7651194.2960 2791900.2550 225248525.7000 612355160.9000 2993704.9660 4493379.8580 1282155.0770 211872243.1000 63061904.4900 520645372.9000 3249211.4480 2038163.5430 1106390.0890 164295914.8000 433789640.6000 982651029.4000 7991097.1880 4723436.4910 3616527.4250 186163205.7000 130380878.4000 66879096.1400 2426005.5260 2761760.5670 4849675.1720 396810932.9000 210985801.4000 409749224.7000 2216344.1250 1504331.3640 1164365.8860 607706902.4000 128023811.4000 98682404.4900 Pos_4-Guanidinobutyric acid_145.08513_146.0922_7.674_ExRate1 24147.9538 309295.8391 264643.7196 Pos_4-Guanidinobutyric acid_145.08513_146.0922_7.674_ExRate2 53243.5103 45943.9553 47112.4097 Pos_4-IMIDAZOLEACETIC ACID__PRJKNHOMHKJCEJ-UHFFFAOYSA-N_126.04293_127.0501_7.992_ExRate0 2655086.3340 2542969.6420 536639.7623 51706.1357 36269.1521 633829.3312 6388995.3670 2560864.1220 1351038.0500 2122019.9940 238600.5415 27118.8545 43737.7611 10548827.1300 1443660.1810 1349334.1520 236158.1414 1726964.8710 4792892.5820 580915.3665 28247.9981 1757560.4990 758435.4436 24155.9699 34095.7666 54215.1376 3306224.1670 1331487.9760 1728039.6880 59026.2438 281276.1694 2006793.0180 377243.9581 99711.8409 38108.2850 1359435.8970 2214842.8260 2098235.7790 1472417.5540 2137786.7200 2208778.7560 32320.2931 2652110.2470 923311.0282 6864782.5710 1279651.9610 6184863.3140 4743138.8250 7416813.4680 5088884.2530 33332.7903 377694.1356 1163501.2770 33458.5344 2122123.7030 735859.5430 2381700.8790 67396.8967 1821749.6500 4356862.3520 15788726.2000 87949.8015 44362.2372 1804401.8170 1200536.6900 124887.4488 45185.4967 3687425.0220 2042632.2760 3382505.6900 5378338.5850 1333978.4320 292488.1826 Pos_Acetylarginine_216.12224_217.1293_8.109_ExRate0 121411.4794 2592161.4280 2396948.5560 2620626.3920 93354.8641 775285.5195 5679963.9900 1786568.9100 387622.6232 177048.3821 394084.6577 5969424.6760 5363132.5330 8084597.7130 124609.5440 4754015.6670 1130781.5440 1018449.3720 1117320.3750 1686306.1310 4376958.2090 3829452.7200 1198326.2370 2238454.6150 857744.3854 105486.3404 181783.0191 1262770.5600 661387.0530 748028.4957 664974.5502 429010.6204 486520.5626 7469629.6540 12248882.1200 6767273.9220 396297.8204 102111.5718 569669.2534 766244.9808 841622.2321 57616.1915 310550.8447 941239.0404 5483924.3270 7966610.9690 373932.4205 3251144.0070 1880405.4200 63306.2273 4143751.1430 1797647.9500 4062390.6580 18389342.4800 8949755.0230 3659635.8900 1081435.7290 1036380.1560 4321959.3730 7028030.8230 287464.9416 169193.2486 73009.4051 2480691.4650 1189572.9530 7778297.1850 113401.9691 95191.5627 1594662.8490 3477651.3200 10944319.7900 1530419.1710 514045.9317 909249.7366 16029531.4700 6502643.7290 10917795.1300 82289.4854 244380.5396 2845451.9730 1538225.7750 3053334.2610 109983.3638 5301548.0620 1523121.7570 1523527.2350 Pos_Acetylarginine_216.12224_217.1293_8.109_ExRate1 6833.2288 219092.6600 53423.0930 5392.9319 2104.9722 56666.3681 37859.0712 36685.9795 153475.2825 78784.6554 348603.3439 Pos_Acetylarginine_216.12224_217.1293_8.109_ExRate2 620214.2127 14067236.5200 3652968.0330 1234824.9920 400690.2987 348029.2711 4045303.7530 2690521.5480 3656860.3000 158779.2740 144962.7681 258674.6195 1491745.9950 176741.2996 391060.0077 50794.4069 6457514.9990 7992644.2660 27512243.2300 409823.1660 371921.1825 642090.6937 Pos_Acetylarginine_216.12224_217.1293_8.109_ExRate3 2293.4400 4585.7634 Pos_Adenosine_267.09675_268.1038_5.004_ExRate0 5526055.1810 4775173.5360 5448285.1360 344176.5259 6206340.1970 2791085.2650 345462.2779 153947.1981 548478.8309 1871448.1900 3001520.7380 2552877.0440 432839.2297 9986385.3930 1262760.9750 1491328.7880 1215914.9830 3371767.8420 6298919.9940 6785635.4960 399057.6025 143490.8846 9264038.7170 2495724.6610 2683133.1490 513011.7889 176184.8547 536848.3461 430985.5687 835270.4028 244167.4992 599848.9350 1356624.7960 828580.6232 383526.0978 780658.0709 848187.1088 1081369.4000 727729.2071 600802.5036 970331.0756 2126922.8680 14632933.3000 780365.7700 19620522.0200 60704.9219 3675436.7670 2750449.6250 13757511.7500 2170295.1470 5007112.0910 14419400.2200 288401.5923 277115.4445 407628.7457 4292473.2400 2071312.5460 2442771.6810 674558.1019 4406658.0440 4543534.7800 3043204.3690 503692.8306 6489669.6360 2041226.2850 5299626.2130 Pos_Adenosine_267.09675_268.1038_5.004_ExRate1 0.2689 122189.8494 126.5911 89.8530 239.1948 681599.4404 967521.8388 Pos_Adenosine_267.09675_268.1038_5.004_ExRate2 356889.8749 920487.3253 160516.6036 409321.3330 1117578.5480 251826.7849 290206.8488 158935.6397 112810.8019 321988.2682 256538.8954 66128.1228 208420.1237 300310.0879 5059484.5190 181526.0106 704209.6724 1107566.6390 562523.1798 5359098.9750 850265.1164 Pos_Adenosine_267.09675_268.1038_5.004_ExRate3 35808.6042 407289.4135 106504.3352 288386.1950 2247228.4770 299042.2613 207274.0146 33402.4641 1370880.6940 157426.7949 Pos_Adenosine_267.09675_268.1038_5.004_ExRate4 82963.6027 491273.0099 199127.5834 1866662.3020 364176.7144 169717.1988 975740.9653 Pos_Adenosine_267.09675_268.1038_5.004_ExRate5 51418.6851 558067.5303 42079.0509 Pos_Adenosine_267.09675_268.1038_5.004_ExRate6 45824.0090 Pos_Agmatine_130.12185_131.1291_8.897_ExRate0 41105.7988 66900.0188 4669470.9030 4834531.0820 2217407.0950 48121.5258 67521.6775 1471109.7370 9049654.5560 3468998.1530 95642.1498 1970494.6520 1965761.4220 690878.2601 83652.6662 112285.2106 91535.2728 11119870.0100 1267503.4380 1020376.3540 533558.0800 1745168.5380 8602450.5310 1624559.0710 61762.1397 59255.3413 36981.8161 1639965.6760 1835698.1100 361032.5661 37767.1065 2711033.1240 1060805.3130 1336956.5670 39350.8848 34933.7862 30614.3162 394308.2358 1697462.9370 696275.9428 106217.9458 126177.5278 77948.3375 823223.7692 1995098.0690 2028557.9470 58561.4680 27682.6351 1383907.3970 2167203.2370 2558591.4840 29311.2755 12837634.8100 16112668.3300 24925.1762 23630707.7000 4754998.7790 22231623.7400 36544373.1900 55246.6143 34718718.2300 30980470.9300 65602.1161 7639468.9100 31325471.5100 37451.7092 72976.4617 38706.6774 2876482.7590 801513.1053 4871546.4750 76820.0395 35119.0822 2190971.1430 6505359.9660 17429875.1000 133745.0169 2404688.8050 1098284.3390 276164.1229 84244.6006 99211.4766 5600103.1410 2322952.0040 5418526.4200 48204.5652 9587180.4170 1177190.6970 519928.4249 Pos_[Alanine_[M+H]+_QNAYBMKLOCPYGJ-REOHCLBHSA-N]_89.04768_90.0549_8.107_ExRate0 1082308.6350 645935.6947 240078.0167 1849700.9770 769853.8787 1528878.0970 1995923.5070 331161.6477 555130.4946 1805123.3000 1626348.7000 1059933.7660 439365.8026 379220.5880 1464410.1240 1443758.9060 1497181.1020 762614.7604 984220.3165 756016.0636 3954540.8180 2083509.3710 1436064.4360 532595.5065 928781.1006 646041.9124 1545575.1150 3646101.4140 2993018.6430 201219.6046 1108692.8200 705849.2152 688194.2773 1151266.1640 1010727.4090 552790.4606 1273432.7890 3342971.1240 1135969.2220 865722.6631 901345.9596 1000881.7210 923937.8153 496385.5368 1259636.4860 879770.4829 1395853.8350 848534.4441 798193.1158 467379.2197 836291.4888 1249870.2350 681331.4194 748064.8489 983826.4651 919141.3817 1032550.9840 2812321.9460 3393302.3450 723553.7104 509821.2249 488527.6250 2182680.4380 401885.5013 645311.2510 292020.2921 1112480.1830 99044.6325 351324.4839 1722818.1080 2220309.3530 684549.9198 547121.5509 3371931.5120 885119.9701 428513.8833 282467.2628 2877131.5940 4405880.9940 330797.9551 718878.9631 3648207.6130 2450653.6170 1286364.6330 1680877.6380 1542300.9090 2719060.6490 324160.2953 1075086.2930 542331.9614 1277810.6310 793031.2616 2836584.0670 631819.6168 1083961.9520 1101646.8700 783949.4097 939620.2100 2211260.8600 5309961.6230 429951.9659 446251.7175 1055783.5080 921394.9018 993269.7348 1012686.6840 639439.1107 410220.0910 1156116.7580 1383668.3650 2291772.2230 4938926.1080 350259.7843 1171054.0070 2550284.8170 1247091.3820 1400381.5890 Pos_[Alanine_[M+H]+_QNAYBMKLOCPYGJ-REOHCLBHSA-N]_89.04768_90.0549_8.107_ExRate1 17972.6771 Pos_[Alanine_[M+H]+_QNAYBMKLOCPYGJ-REOHCLBHSA-N]_89.04768_90.0549_8.107_ExRate2 42298.4848 97933.9527 1584229.6810 882426.2568 31347.5048 118755.9132 98668.4383 1618572.4490 603400.6526 502944.5154 261714.7269 147984.6507 208140.0775 57503.6215 73977.2444 163110.0216 137862.0707 374286.7726 677220.5014 1925489.6620 566265.8505 410840.7432 504570.5058 Pos_Choline_103.09971_104.1069_5.175_ExRate0 4429038.3620 1883517.6340 3356178.6620 4999532.8360 4496222.4110 6163728.0000 2308457.0920 2409223.7800 3090179.3600 5302441.0630 5604759.0960 3691151.4690 3003063.3800 3076098.0040 3713379.6310 5894986.9580 7675168.2680 4879131.6640 4884081.9550 18982665.7600 3331508.0840 4339089.3650 2568000.6440 5876546.2920 3332426.9510 5207515.4250 2871298.8340 8975028.5630 4772665.8110 3313323.4760 5234496.6970 5739976.0370 4497163.1050 4219623.5730 3808655.9890 2115008.2770 2841980.5410 5330164.1890 6059368.7930 3040987.4590 21908689.6400 6944828.8720 4942916.2530 4942459.4480 5209630.7270 6246720.0700 3094530.0930 5264839.7630 7912230.1170 5542164.5980 6418897.5030 4094455.3690 3815310.4330 3643779.8660 6151260.5170 4090183.6560 2586416.1780 5513553.6760 4962921.7410 6346474.6240 1501284.2970 1125105.1540 2093002.1640 1112925.8110 742671.0963 1356266.1310 401701.8262 725681.2977 5523626.6590 2157922.0960 12019446.3100 4088316.7470 2927166.0120 1992375.4940 3090497.2570 4706838.2520 3330673.7810 1776940.2410 4129012.0230 3768871.1450 2264249.4260 4121180.4590 9503774.9230 7062651.6190 6380803.8220 1969239.6390 4385731.1910 16970469.1900 4589050.1900 4335242.5010 5028314.0330 3907765.1230 5583155.0120 1982353.0480 5975702.1660 4227729.4320 4414001.2990 3502041.9710 2983366.4510 2756554.6810 3861486.1710 2778331.9000 2963666.5380 4224188.5910 4051564.3580 2677963.8140 3608721.4750 4469020.7500 2158205.8160 4685543.8850 34484014.0400 3574797.0890 2944330.8000 3005905.7330 4443993.4500 4247388.1950 2394560.9980 5974768.8360 Pos_DL-Arginine_174.11168_175.1186_9.478_ExRate0 75458867.9800 14254508.9000 433207746.2000 9292979782.0000 8699698046.0000 8474864936.0000 548265537.5000 96994924.6000 598615116.0000 7303848583.0000 10749064407.0000 8253627643.0000 986449066.6000 468719002.4000 1060386212.0000 6154134028.0000 6476502058.0000 6982865775.0000 247988432.1000 682415243.4000 164509350.2000 10050925856.0000 5641632372.0000 4885762469.0000 135369034.8000 3134211730.0000 196081661.4000 6177813713.0000 11131822196.0000 9715673403.0000 224736476.8000 56163468.2100 196475510.6000 7043583231.0000 11544953779.0000 6275441788.0000 263106855.6000 605811846.3000 745330057.5000 6346231557.0000 3426547358.0000 4700597860.0000 1133803077.0000 1032416263.0000 1308565420.0000 5252289774.0000 5427785258.0000 6066299697.0000 448054548.2000 1549374851.0000 879353297.1000 4096351172.0000 4816608782.0000 4589107758.0000 16970497.3300 430141957.7000 1041166887.0000 4193047444.0000 9247510092.0000 10402397099.0000 1032864.9240 3353720.6430 1360886.5400 2148715.7610 69539986.0700 65156788.4700 27637919.7600 44372056.3400 74443253.5700 846355875.9000 9748281192.0000 6735155012.0000 643919601.4000 610282182.1000 8906282455.0000 7773065244.0000 101309631.8000 336853216.1000 7988282252.0000 17034723748.0000 146792811.8000 545039613.8000 11349425380.0000 8044740933.0000 1345424995.0000 931960067.3000 8713991274.0000 6615178980.0000 524679242.5000 655272555.4000 230503583.7000 9783576117.0000 5914427265.0000 7237245222.0000 611921108.2000 237017355.1000 13406742.9800 6138296334.0000 10474718042.0000 11929541919.0000 1716352084.0000 837900052.7000 1755812428.0000 6985268919.0000 5467244364.0000 5341808186.0000 324768229.8000 656752200.8000 1239139130.0000 9283239756.0000 6780049386.0000 10428453718.0000 228400626.0000 92704614.7200 246106102.0000 11341462529.0000 5108801200.0000 6185732176.0000 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate0 279881.8296 45970.0597 638151.1700 45210626.3500 45040207.2600 32268402.9000 1094258.1590 50145.1378 1020556.3310 30328867.7400 19543701.1500 3993340.0980 3906577.5240 3232562.3370 60952625.6800 96409685.8400 84223755.3600 707857.0769 1171233.9000 1306940.9070 39593348.3600 37781154.7700 28042547.7900 905005.8821 4448798.1020 486369.4487 110871635.8000 85548656.5600 83996099.0800 1132550.8230 963473.6373 962977.2054 64476768.4600 28579213.0300 23585002.9900 1518162.4020 1985294.2390 1483980.9130 32278520.6800 12012515.5100 19874746.5000 3763460.6130 2099019.3390 1776479.6060 63515469.0600 84844872.6200 84989866.2600 1226582.8940 1943152.7900 712111.3620 33990.9097 854762.9365 779395.8259 71603732.9300 45523803.0500 82953876.3000 461177.7814 258155.1227 657128.9021 139939.4209 305903.4875 8029192.2910 1140870.2040 203050.6168 378441.5102 1042612.3980 640011.4292 1003936.4080 423741.4333 20986234.9300 19157957.9600 11384952.8900 1033234.5700 885333.1486 767273.8155 16840478.2000 15081749.6600 34552369.1700 2314118.7570 3088052.1630 1720535.4710 55365389.7000 61814851.0000 47756682.9900 195353.4250 396042.5670 432583.5010 24047429.5900 24507121.0000 22777700.7000 1710671.0040 507997.7349 231008.4782 77810607.3000 65588412.8700 45958834.0800 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate1 304383.1076 192897.5394 81878.2424 709189.1925 781932.1489 712712.6658 390891.8440 138560.5005 292367.0428 582319.1986 32030.1429 455969.3472 7121.2973 21168.2349 416135.7485 706595.5850 567041.9750 1096477.1470 551544.1566 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate2 735224.3847 33683.3365 609945.6796 20610975.3600 18080422.2600 830783.8528 1224938.7590 1357026.0430 32335105.7500 39883094.3900 31557931.8900 570056.6282 726319.2187 496068.8047 36364064.8900 21490186.2100 22924180.4600 514709.0845 901934.7263 364711.0430 313665.5938 318556.9528 234109.2912 17601218.3900 9069188.1380 19888057.3900 77173.3881 217320.7740 280447.0026 23535443.6000 32105317.1400 20910750.7300 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate3 63572.5958 48756.6924 3379661.9020 1758615.6310 29881.2189 11965.6654 1558133.7040 1056989.7720 995118.6617 13251.7084 1273878.0350 784633.3749 767386.7853 1579330.0030 841889.5760 2058680.5980 1177595.9760 684200.4659 819294.0046 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate4 2500809.5410 156394.8387 2447581.8660 64118699.1600 40881185.9600 1149366.1550 1902561.6960 1865396.2070 22236068.1100 23910038.0200 20330924.0900 1240670.8930 1687479.6770 1081738.9100 27648895.9000 24153354.7800 24272271.3100 442945.5991 804039.4658 340576.4014 113591.7923 1491267.7360 1281217.4410 1214874.2760 34709419.2200 24695192.5400 58000592.4200 202232.0891 418337.0626 421159.6439 16650366.3800 15727401.2700 14058469.0400 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate5 864824.5032 542604.6201 61313.7585 147216.4481 109506.4949 395827.2301 114786.6443 146133.6331 461519.6844 217633.1913 460423.6855 139289.1528 131889.1343 89441.8558 Pos_DL-Homoserine_119.05824_120.0654_8.285_ExRate0 5182483.0040 13479010.1700 4535329.7830 349475544.3000 340227233.9000 389300718.9000 4328579.9560 1390749.0900 3746225.5280 70714785.4100 587162450.2000 320552040.0000 6784240.7020 4257307.2560 8757762.2570 174262586.7000 225289021.3000 239596937.3000 2858993.1520 5789387.3810 2959344.6160 693772649.1000 184976734.9000 138299170.2000 2014799.5090 26709237.6000 2654455.7360 212161183.5000 488338800.7000 395937866.4000 3492911.6760 5701422.9980 3306218.9530 231684119.5000 336745246.8000 144675728.9000 2770181.6630 6683128.5120 4696516.1160 354935017.9000 140199711.6000 206400807.5000 10124220.5100 8196008.3770 9373132.4930 227500771.7000 245665767.5000 287251978.7000 4866897.2650 11880919.8500 6150184.6400 151910544.6000 258462149.1000 249141302.9000 1992373.2910 4855332.5760 6522308.8190 193237805.3000 720046887.9000 766023362.7000 843467.8653 673325.8903 924470.8737 422539.9810 996972.7759 1091902.5440 852253.9046 611655.5902 1906658.7680 6645046.6860 343820435.5000 640294048.1000 3849286.5900 2906264.3000 867337799.9000 169042440.2000 2804228.0680 2449645.9830 686415540.1000 1252952486.0000 1919281.9200 3885560.3890 681442860.5000 549127564.1000 10449431.8500 7825313.4730 362598394.0000 750781688.7000 6101357.1780 7462560.2950 3602149.3140 327629617.0000 103892763.7000 875382766.0000 4896899.6980 3397922.8810 1510040.9070 229437773.7000 449490403.9000 904093929.7000 13596514.6500 8326252.8560 12318256.9800 217653199.5000 145174173.6000 183414209.3000 2417221.1040 5057994.2800 8200760.6820 347266698.1000 285457454.5000 399927365.8000 3726380.0990 1785979.1780 3191435.9060 491395608.4000 163328290.6000 236145531.8000 Pos_DL-Homoserine_119.05824_120.0654_8.285_ExRate1 109710.4254 5142.3235 569149.8985 573089.6172 618756.9208 130290.3107 63798.9016 30425.8006 2104.0861 299266.5303 383865.9661 4412751.5280 472252.8191 81618.9066 32377.8830 28508.2275 947382.2952 650381.5161 860385.6491 11824536.5000 432783.6205 21196.4485 Pos_DL-Homoserine_119.05824_120.0654_8.285_ExRate2 85057.8935 126161.5250 192950.5138 154906.6975 2542826.5580 1362826.0230 111731.7956 1396857.2000 717690.2593 506873.8639 190657.4628 133561.8020 103068.3276 104909.5930 72778.5242 1487969.4960 933794.6404 1116158.0200 70226.7267 71260.7910 182321.5464 529695.3957 683721.6925 687201.3222 135765.1809 291770.8551 354255.4523 115317.0069 338671.9104 408513.8987 70536.5378 284996.6087 508030.5220 236378.0725 184319.2788 168891.3560 358729.7196 40518.7757 427667.0106 31785.9050 26779.2309 1526925.7940 1963918.9230 4723818.6050 69826.5494 1266812.7060 959067.4548 1089158.3840 181370.6066 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate0 1045670.2360 497528.9711 2289950.5910 290460714.1000 298039879.0000 385242563.5000 3993086.8850 692878.6759 3792386.9670 155466680.5000 533553867.6000 256195422.2000 7532338.4550 2102563.8200 6243927.0070 147966909.9000 206867931.6000 193894441.1000 2480819.0030 6565315.0580 1973828.0430 309332590.5000 134648700.2000 111599345.1000 861320.4915 33993019.2000 1359832.8300 176921299.8000 448613852.3000 431138560.6000 1098613.9900 380450.7570 1213797.5610 195862860.0000 285834207.5000 116296848.6000 1610551.6520 4571250.0350 3425411.3840 308319598.8000 120221539.7000 169896396.2000 10165645.0200 8356515.1430 9572594.8340 185267969.5000 215637863.5000 253208785.1000 4994840.9830 14723270.2100 7267007.2730 118677801.9000 213646855.7000 214521978.8000 428104.2335 4492633.9560 8611367.1260 157057410.1000 404831142.1000 490703262.3000 1025392.7950 1653253.5130 439718.0843 600112.5212 386908.3075 3247040.9650 198632682.6000 219874357.9000 3950803.6740 2785423.4840 176481185.8000 111537684.8000 496375.9919 884971.2251 303050440.4000 764319033.4000 654449.9912 3013086.5980 483283435.8000 373195655.0000 10159529.4900 3789903.7720 230996356.8000 510786804.6000 3773271.1410 3493567.3280 1165908.7730 248397441.6000 92792702.1200 640590316.3000 4776522.8970 1839509.5600 129163.3273 180620459.2000 407415151.4000 361162637.0000 13634742.7700 4884328.5150 12962200.7700 189286524.1000 145068425.9000 152768651.5000 2331658.4200 4960284.0780 11212021.3900 395578346.1000 248554666.8000 360037066.7000 1899121.8790 767851.6908 1448886.1450 513173902.5000 135625532.1000 191733197.9000 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate1 430700.7295 166126.9520 66465.1210 76757.2611 795.9528 713642.2556 528489.9174 346729.3213 150166.8976 780632.4412 25633.7392 2448670.8320 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate2 180074.7857 146658.8015 270648.2858 698166.4642 2823287.9180 1325354.2850 126930.3422 146636.3763 2755660.6340 1333813.1970 921763.9837 260185.3290 324694.0148 123796.8229 1375786.4010 566286.1832 850806.5262 110910.8278 672166.4063 1097741.5440 1284864.5010 347925.8680 412718.2955 49264.9822 115024.8577 544128.7753 178552.8150 354840.3202 223409.4641 459372.9324 664879.2676 1763453.3980 1686687.3120 110322.4427 2634749.6360 1849992.2030 2491276.9590 166916.8477 116063.0900 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate3 48801.8958 120871.9473 15635.1872 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate4 1601442.2440 6362009.9820 3321462.3040 2135333.5270 905754.1290 679778.3897 2092883.1840 758713.5545 1028867.0250 254753.3255 474313.8082 520495.9698 2131601.1270 4943855.5410 4549364.2950 3010327.1720 1394186.8610 2247847.3020 Pos_DL-Serine_105.04259_106.0497_8.674_ExRate0 554517.8475 657039.8124 2234494.3390 180248120.7000 164564216.9000 260064776.3000 2247978.3250 480634.5581 2305753.6760 72283729.6700 267494768.7000 167852483.3000 4105842.2980 2353008.4380 4044950.9910 97329275.3900 128941813.5000 136700113.9000 1482262.5660 3602107.5390 1301568.5700 357899279.6000 91599823.7000 66962656.0800 1144213.3030 13964117.3700 1185283.6470 103393729.2000 241489716.0000 231447577.4000 1359924.9940 1553607.8380 1226373.6410 120858430.6000 187432334.7000 80578435.0400 1716649.6480 3053417.2830 2679757.6340 155501926.4000 66304612.3200 92875332.4400 6077040.4650 4905258.9410 5384747.1520 99631874.1800 113628848.7000 137551372.2000 2640840.2710 7164027.0790 3295781.1580 67652691.2900 113278079.6000 104784940.9000 1272953.9980 2758018.4490 4279926.1890 87142156.8400 338235957.1000 423827330.6000 203442.1842 64231.8728 52078.2131 323307.1633 645312.6722 236166.7389 269522.4564 1064838.0560 3539842.6630 203346264.8000 330381830.2000 2073437.1280 1618307.2650 338947409.4000 106350130.0000 1121255.1050 2222650.4810 373971132.4000 698027591.6000 619869.8001 2314655.0690 377464797.2000 358093727.5000 6153307.9900 4543607.9440 239525251.0000 423131571.7000 3283183.1300 3394204.9230 1245240.5310 175677531.6000 59199893.9700 442046892.6000 2841292.5660 1478015.5700 573544.8407 118794716.4000 260078728.3000 440346698.5000 7861096.5390 5094950.2530 7985768.8940 121594853.0000 81870184.9700 91078317.6900 1253382.7790 2388298.8080 4646672.1470 230070292.8000 140896560.0000 219191943.6000 1983826.9360 720676.4505 1458140.9990 320458128.4000 83461262.8800 125877146.3000 Pos_DL-Serine_105.04259_106.0497_8.674_ExRate1 69467.2063 94176.8563 Pos_DL-Serine_105.04259_106.0497_8.674_ExRate2 90233.8224 473818.4808 273050.2645 358760.9989 141953.7794 94643.8272 389332.8679 210083.4286 253555.4888 76731.6115 150835.1781 163911.6242 243724.6789 481875.9614 1024624.8760 344004.8566 205032.9993 338241.8565 Pos_DL-Tryptophan_204.08988_205.0969_6.87_ExRate0 300636.4344 69360.2349 1909902.3990 119670373.5000 94933792.1100 157111428.1000 2106484.1600 307548.5649 1891683.5510 17381848.0600 238041778.1000 106702709.1000 4449383.9360 2244868.9940 3573547.6660 55380300.8800 77222142.8500 80598817.0600 1137051.0950 2849476.3870 1102464.8060 339858968.4000 56089744.3400 47500907.6800 512248.0014 16395402.1200 704906.0018 62704910.6900 192792048.5000 143772478.0000 1221856.5720 836101.7199 1173733.0100 62331289.6900 108918885.1000 50998512.2400 1340766.2140 2785657.2430 2654082.2060 102024562.0000 49267164.3200 64739193.2800 5143291.5820 4819403.6700 4919253.4430 71551186.6500 73605291.4400 96457604.2600 2640792.6800 5899904.4950 2950105.9240 47143538.9000 74521687.1100 75694415.4000 585439.7045 2245636.9840 3768645.7320 55488139.8600 326082947.2000 395735739.0000 435686.5143 2844936.8530 109371963.0000 183629037.0000 1678971.2860 1252960.3430 287570788.5000 56866076.5200 678568.6042 1537363.6350 180617295.8000 582792502.3000 260337.1632 1804439.4060 279385244.8000 165486645.0000 5099166.3220 4051771.6690 137457674.0000 260261954.4000 2448967.8220 2833222.8030 1102120.7920 109858702.1000 36620013.0200 403727088.5000 2310185.4050 1233607.2850 424546.2935 74376378.6500 187515129.7000 500510024.3000 7018591.5540 4408482.0480 6980790.2370 73883907.1400 44575576.6000 49441437.3300 969890.1813 1978786.8200 4460103.0630 143263456.4000 86192485.6500 139541475.7000 1639103.6850 472185.1797 887771.6574 192534933.7000 48603819.6600 77414076.7600 Pos_DL-Tryptophan_204.08988_205.0969_6.87_ExRate7 2.8641 4.7171 Pos_DL-Tryptophan_204.08988_205.0969_6.87_ExRate8 57618.5487 94896.6525 Pos_D-(+)-Proline_115.06333_116.0704_7.783_ExRate0 19429326.1500 51288281.4400 77432318.6200 2952001413.0000 2442611958.0000 3399805699.0000 50086661.0000 8406228.4960 37754557.0600 434009440.1000 3595853036.0000 2047852335.0000 76460380.4300 35680899.3200 78618838.0400 1341479788.0000 1728641988.0000 1775396067.0000 19758759.8200 47374482.1200 22188500.6400 5460694555.0000 1321511448.0000 1102244574.0000 15555456.6400 207254514.2000 29197927.0500 1519809195.0000 3372668539.0000 2887451134.0000 57201451.7300 41778451.5000 28458366.1800 1756494076.0000 2792026293.0000 1237358567.0000 51069353.0800 50732967.4200 56873187.3900 2167233252.0000 1190186913.0000 1544494196.0000 111580899.7000 83682804.5300 105301266.7000 1705172169.0000 1873998281.0000 2235216024.0000 41278782.5700 100392331.0000 42012633.6500 1181791216.0000 1950939431.0000 1944212774.0000 33058749.2400 38695086.9000 56936261.8300 1427068576.0000 5557952376.0000 5982692965.0000 22048578.8200 30224164.3300 11813562.3700 15997924.1400 36173075.6200 48325228.3100 27885267.9500 11722211.6400 52822671.0600 2809995044.0000 4184104313.0000 43073610.3500 39826749.5400 4232310063.0000 1314158452.0000 21135253.0500 48596599.3300 4120007658.0000 6586184045.0000 33107543.6900 36963226.7900 4363523308.0000 3690711279.0000 119986209.9000 88501828.7800 2897340467.0000 4156025486.0000 38328225.8600 79002415.0800 52859750.4800 2248734681.0000 886887812.7000 5903066071.0000 56095705.6600 37814225.4000 11334643.8100 1593198344.0000 2972925495.0000 6782302752.0000 114897792.7000 79382588.5200 106290734.5000 1591381460.0000 1168985052.0000 1226794360.0000 44196016.3500 60990990.4400 61195815.4900 2704868709.0000 1874150680.0000 2686556493.0000 39126923.0000 41831921.1400 28125785.0200 3356379066.0000 1239173009.0000 1695629511.0000 Pos_D-(+)-Proline_115.06333_116.0704_7.783_ExRate3 25452.3724 Pos_Guanine_151.04941_152.0566_6.497_ExRate0 62264.8751 38904.9489 229637.4096 277452.4549 1402582.3710 2291884.7870 2969709.4400 627520.8194 2763860.4410 6505006.6190 3471513.5890 2659676.0030 39489.1197 1620971.5910 3252893.9600 1225152.6510 430785.7586 5185985.6950 989098.7755 2139373.3820 6009448.6170 51746.5784 793851.0533 534282.5528 700755.2646 1701376.2640 1027099.5210 1739583.6800 2457439.8130 576008.9374 1056729.3290 Pos_Guanine_151.04941_152.0566_6.497_ExRate1 59311.7878 Pos_Histamine_111.07965_112.0868_8.272_ExRate0 160148.4672 5658716.8240 5168587.1560 6466698.6200 116227.8757 2029495.2050 11260309.3100 4414410.5540 489791.1411 85477.5079 3104940.3200 3036203.1800 3530134.6960 284646.4516 235059.3395 12218490.1800 2752034.9380 1971959.4890 549124.1886 138762.6783 3294788.6730 7829280.5040 6744637.3310 3392996.7650 6018489.7260 2322077.4320 124200.4919 313788.7319 130091.6532 5645264.5550 2435334.7980 3232411.9510 304419.9548 189177.1171 235920.7634 3189275.4530 4072413.8020 4581661.5130 262886.5727 326080.4419 249346.3397 2262710.9440 4324201.3600 3715171.4850 254315.7128 224500.4273 2676937.4330 11909209.6800 10690014.2900 86096.6083 118152.9094 109863.4340 203781.4815 4549219.1100 7572439.2420 324850.2535 10464033.4100 2300346.9790 413015.8378 9039911.7920 11825697.4700 220871.8966 9669077.9030 7790270.4820 233852.7325 5215028.0430 11068212.5100 4424370.2530 1539086.2460 11847787.0800 200097.3338 3284892.4380 7998698.4920 14572510.9500 271575.6967 319044.0398 3409621.0480 2337788.2410 3026301.3560 173338.9034 259901.9524 5850050.2110 4314245.7630 6214191.5460 7709516.9840 2691160.6830 3931645.2600 Pos_Histamine_111.07965_112.0868_8.272_ExRate1 796.4616 Pos_L-(+)-Citrulline_175.09569_176.1027_8.839_ExRate0 11671798.5200 2741366.9000 39646532.3600 1164664193.0000 1079990837.0000 1128967449.0000 156844043.6000 8603755.6020 127351094.6000 351408699.0000 2328192369.0000 1354142976.0000 105905916.2000 96091184.3800 140010326.7000 850110959.7000 1242338865.0000 1086162587.0000 109592028.0000 191814285.1000 176430187.8000 1928738111.0000 1164461628.0000 1065282287.0000 29015191.9200 211878805.6000 21286125.0000 1150963894.0000 1527526285.0000 1419353552.0000 89549694.1500 71842991.2300 65806760.6800 1196111170.0000 1151911254.0000 739081012.8000 234241666.6000 298280812.2000 255853896.6000 2062615770.0000 1633684673.0000 1643717777.0000 212101980.1000 188670813.9000 175985357.8000 1525492378.0000 1650270239.0000 1420246470.0000 261844222.0000 306150450.7000 172099944.8000 1720314957.0000 1815775230.0000 1787035789.0000 122926783.0000 132206611.8000 120307413.4000 1732855367.0000 3146322246.0000 3131434956.0000 174859.7213 181936.1876 51372.8892 3192098.0780 793455.8769 63536.7690 370279.4871 171910.0716 2328384.3270 2222866.0810 53835.5794 105159.7047 13748260.9900 1188765.3510 454256.8631 103511.4570 4390159.6710 306235869.6000 881308.0704 62427.0241 4049340.2850 3202181.3310 2917898.9910 2428392.1140 4062303.9020 41177675.0200 48074824.7200 34474869.1100 745346819.9000 618112881.9000 1071185897.0000 169725865.9000 117578847.6000 114377804.2000 1359861657.0000 1652980761.0000 3091483800.0000 98328482.0800 125248670.5000 132776236.9000 1090496477.0000 1194239521.0000 1421323815.0000 32477072.5300 82647663.9900 112678714.3000 1628000813.0000 1554911334.0000 1496065829.0000 84271998.6500 23440120.8600 22176659.3900 1413462643.0000 1233285233.0000 1500920069.0000 Pos_L-Cysteine-S-sulfate_200.97656_201.9837_8.024_ExRate0 332076.6738 417529.2301 1879441.6660 585341.4853 17060945.7300 8859182.1210 132527.7026 45725.2989 440728.8864 1002979.5610 5734016.8550 822637.7524 8492517.8360 3920082.2240 1714132.4960 526948.6581 1082195.2410 870867.7280 2242280.2370 4242696.3540 660952.1073 3881472.6990 66688.9215 230646.4999 8724279.6480 1493257.2310 3629110.2890 433766.3870 386173.1900 353686.5878 5304290.6750 3017596.7140 627532.0884 2188485.0580 2967673.5240 2696464.7420 54944.7936 227926.5388 1107138.7920 2867708.1410 10692459.9100 95834.4444 1447845.6510 3915020.7080 11132307.8700 4309927.7190 53307.5608 863175.1645 4625045.9360 25522683.3000 6777365.8850 603575.5359 150661.3039 16669513.5600 11110817.6800 156731.7526 189219.7748 10139112.6900 1385939.2170 8897449.2970 173794.6278 4254325.3590 15902048.9000 13823489.4000 764340.7488 388069.5801 432355.1951 2939242.0640 1017881.4530 4549033.1040 9731831.2800 5343097.4170 6280567.9890 3871386.4840 2439654.3650 759488.4606 Pos_L-Cystine_240.02385_241.0309_9.93_ExRate0 365621.0790 42291189.1200 39931707.2400 93209812.2700 517695.0380 574478.6468 26707542.1800 58651453.7500 26255566.6700 432546.1260 482360.6173 24731464.8000 19324245.4600 54130473.2300 270064.2987 875128.0137 212720.5186 91586112.8900 16198934.2600 14404869.7500 3304271.4480 271497.1773 28138239.7400 61896371.9600 85226163.5300 21641952.6500 66079477.2900 25865955.5900 854149.0550 148371.9533 21952210.1300 8709369.1270 11981082.5500 277635.8423 462409.5968 889658.7428 31102686.7700 19234056.4500 50900653.0200 520089.3826 2064858.9060 574923.6713 7773098.2790 19533609.1900 16312479.8200 793548.3002 900222.4301 15276348.5300 129710915.3000 159544761.6000 407997.5905 1154004.9590 176520.6373 57383.3928 53118512.1800 92422432.7400 556472.1428 382368.5287 49561877.0400 16592321.6300 88445978.6600 328881409.7000 454878.9913 77802533.2300 76443491.3800 522043.9605 63618066.1300 169569056.5000 115669.2322 28296645.6900 13865153.7500 208156666.4000 766480.5854 20523767.2600 45767545.6700 116362992.6000 471570.8116 1497134.8370 25536599.9500 17804688.2400 24437527.9200 288578.9548 838053.3849 1784515.7680 41929989.9500 26698692.4400 42472700.5100 228517.8462 69073060.4600 17018519.9800 46256574.3000 Pos_Leucine_131.09463_132.1017_7.035_ExRate0 20424239.4700 184.0930 47157340.2800 1979982727.0000 1938439885.0000 2680705401.0000 38687249.7600 7770969.7070 33818458.3100 413835726.3000 3643181247.0000 1923125738.0000 98151757.6500 54276619.9800 118649676.4000 1059791752.0000 1414876119.0000 1461513653.0000 21825928.6500 52075756.4000 22215753.6200 4725707169.0000 1091552663.0000 863269920.2000 16205073.8000 272991804.2000 25990185.6600 1271206818.0000 3000099584.0000 2495895345.0000 32600772.3100 19347406.4900 37265255.4800 1293554632.0000 2043458935.0000 969407848.3000 29373658.9100 47024340.1100 62688259.7800 2011149483.0000 923137213.6000 1248385899.0000 116640509.4000 102114383.6000 131387380.9000 1312727915.0000 1447458592.0000 1796892710.0000 42586777.8000 104551771.6000 54405783.0400 955562842.3000 1524003025.0000 1510300415.0000 20061035.5200 41987768.4200 79095280.0800 1095634698.0000 4233384485.0000 4814685439.0000 62.9967 167.8281 6531216.2610 165.4414 83.6161 116.1743 13641546.9900 68032612.5800 1964831065.0000 2943481249.0000 35556498.7300 26070385.9700 4109068313.0000 1117336141.0000 26321836.4700 50314278.8700 3068501261.0000 5679688584.0000 10141562.7400 32837074.5800 4235382390.0000 2858541735.0000 101460066.3000 80026559.7000 2354510382.0000 3893968543.0000 59224289.4200 58306672.9800 24423640.4500 1869383072.0000 698757331.6000 4780099369.0000 52005407.1300 27080002.5700 15759917.8600 1307084867.0000 2998803939.0000 5970204442.0000 148434835.5000 106160925.6000 163621253.7000 1387641604.0000 929160030.0000 1119057103.0000 22734808.5700 42674726.5200 79658910.3300 2652838823.0000 1592284459.0000 2312193636.0000 41113772.8000 12908469.9100 22660759.8600 2705247658.0000 952485156.0000 1403721339.0000 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate0 505635.4178 55559.9795 1897177.6710 16416497.2800 14917579.4000 11822803.2300 978860.1073 62905.3614 1012540.8040 1498212.8110 15314465.5700 8686184.5330 3847905.7680 3078202.3890 3878207.8880 21158066.5900 38919649.3600 35344658.4700 1152535.8470 1957146.7240 1894872.4680 12799035.5800 12457828.9400 1324100.4800 6060602.1780 1030604.0950 23845087.7400 29063442.7700 31181319.7100 3531110.8950 3129461.0750 2995672.4740 23632909.4600 13701833.1500 12553954.0900 2825217.7990 3485814.3950 2825455.0610 13796836.4700 20139886.3100 19279676.0600 6033942.9120 5153780.6410 4802738.0390 54904184.2600 54062816.1700 54560913.1700 3934833.1090 4650527.5650 2392140.9230 5128914.7700 4220160.7590 3359259.3880 56745544.9800 36161827.5100 51815300.2900 56491.6742 34518.3921 2780415.9170 1114004.9050 5825737.3410 1417675.9010 5149361.7080 5298999.8300 5818395.6930 4639732.3570 182115.1932 707886.9615 1289487.7280 1498139.8430 1446970.0040 1246036.8080 9600545.0270 9128104.9320 6447509.0100 1754503.4270 1359651.7690 946471.4495 12140666.9500 6803258.9720 10106135.8200 3443469.4160 4808242.2630 3769236.2860 31530563.7900 36116415.8800 60346920.8800 475728.0211 1066245.3760 1155884.3250 12219227.8200 17619954.0400 13135956.9100 3614940.8510 1120728.9280 683572.8450 38441501.7500 48413754.1200 68273618.8700 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate1 37983.5047 229584.5651 128775.6764 41404.5507 61590.3135 97508.0862 239853.2623 365956.0947 219164.0279 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate2 599302.8348 58586.6777 531651.4411 565444.2958 8813707.9750 4908455.6320 1182244.3480 2179498.9190 2112945.6350 14083310.6300 12979704.6700 1037337.2290 1120532.6880 992879.0630 14439928.1500 21982915.1700 21102428.8900 2016007.5270 2063267.0750 1317084.9210 451355.5742 403975.8128 243505.8847 8006735.4300 3834670.5640 5265715.2170 178590.3389 738936.8583 831834.0541 11737915.5700 17032655.1300 12112026.9300 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate3 42165.3668 59997.9670 15638.1177 898180.8128 447945.5777 41120.4446 97459.7335 123790.5351 344716.2274 387662.9444 46087.1872 68101.4750 36376.2281 406816.6726 659665.9966 632534.5897 86452.0052 37691.3418 30803.4557 47915.9445 837699.8395 324083.4615 455139.2163 30755.7010 27336.7265 503208.2825 562396.0861 420248.9346 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate4 2668939.6120 185241.9768 2446014.3420 2024307.6310 30040536.3300 16553968.0200 1899837.3640 3553422.6110 3023585.5970 8543803.3370 8312868.4350 2639643.1600 3143242.9290 2380355.0630 17411696.4100 22636083.6300 23603733.9900 2258824.4420 1711171.6680 1755351.7740 113631.4654 2595692.6340 2251533.2960 1339242.4610 24443074.3000 12212443.9500 17757016.0100 477027.5487 1308515.9870 1348250.5880 8252659.3080 11211647.3900 7825542.1510 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate5 234244.4638 115719.7323 69889.5883 64325.3894 172988.6919 214733.3759 226969.6724 29077.8162 239592.2011 117078.2378 119115.6578 77901.6275 97908.2296 78231.0709 Pos_L-Histidine_155.06948_156.0766_9.565_ExRate0 3192808.0900 798841.3033 1103694.6050 168948326.5000 173006076.9000 275339822.2000 2217763.5210 2114504.4090 128372484.6000 370462067.5000 204077484.6000 3029212.2830 1040279.2610 3830163.0770 105179394.7000 164540316.0000 150241647.5000 1185889.5530 3419923.6180 1271158.6950 533066873.7000 108373294.8000 133393243.6000 393468.2860 22048330.6300 848890.1762 162037129.1000 321212474.6000 217031764.4000 770292.7450 955208.0089 150514207.4000 227225584.8000 122211808.5000 1054192.4830 3025773.8160 2133132.8800 127478796.1000 129532288.3000 163937537.4000 4134802.6560 4087148.6830 5470716.3050 164594882.5000 173234120.5000 206395911.4000 2805735.2570 10200880.7400 3508670.7680 123065077.9000 105414585.0000 189796215.3000 624335.0014 2448061.5830 4099998.3490 140323538.1000 303219826.1000 510767305.7000 25676.1724 3087894.0730 7818258.1970 1579333.8530 1270137.6570 1703764.5070 207514515.2000 321914788.8000 1765215.0630 1479089.9330 341796813.7000 108612348.3000 163821.1432 661327.3713 325963258.0000 613108541.1000 369515.4805 1595390.3990 328273674.3000 293705490.6000 4707923.7000 2351378.2320 234793412.3000 194817718.5000 1611254.1750 1919589.6490 520630.0950 189308264.9000 104385360.0000 294213367.4000 2361896.4650 654539.8303 40615.1277 187211005.7000 347123185.4000 639348824.7000 8293029.0610 4221890.7570 8159222.3570 180593194.4000 138165779.0000 157980058.3000 897006.3486 5389195.2210 6397296.6160 224889031.7000 175241158.4000 276506304.8000 1280393.7450 599697.3453 811721.8289 275482644.4000 121421554.4000 150345872.4000 Pos_L-Isoleucine_131.09463_132.1017_7.219_ExRate0 32235871.6800 62841858.7600 16753941.3200 703298436.8000 684876129.3000 990075159.3000 17613753.4600 6138883.2960 15562573.6500 134572961.7000 1304133241.0000 661439716.8000 25214895.9200 19992049.5500 21094509.3400 347251438.7000 478811170.2000 463925475.5000 9433420.0280 19852856.9600 15390884.7000 1758009796.0000 348019914.0000 298392554.4000 8006788.3420 82604417.6600 16844165.6700 445208675.1000 1115389753.0000 899886783.0000 46811786.5900 53705237.4200 38387216.8500 462712228.0000 750227713.8000 269951848.7000 15500049.0200 17718071.5300 24187616.7500 699622019.0000 296992245.7000 398418866.3000 44199531.3800 29286415.7400 42910666.3800 401524809.2000 430958096.0000 574397614.0000 17920780.8300 58368182.1000 31679378.8800 281450331.9000 543130295.9000 470966949.8000 11207291.9600 12782548.6300 38328561.0400 356655500.1000 1724174324.0000 2268434770.0000 167.8281 6531216.2610 50479157.1700 13858047.4100 28514868.3600 726266949.2000 1290415570.0000 17371931.5600 9274737.8050 1862547466.0000 375421132.1000 20845018.8700 20779753.5400 1305478548.0000 2596550070.0000 10141562.7400 25190571.3800 1603355127.0000 1206240147.0000 39196657.6400 63783609.1400 790835649.9000 1547441339.0000 25754664.2700 37121751.0800 23292039.4600 660963294.0000 217652310.6000 2263082405.0000 24633959.9800 14245616.8300 16071158.6700 502597481.6000 1216954272.0000 2548819772.0000 45984244.6000 31441279.6400 45384503.4000 453492258.9000 282422938.8000 407368893.4000 9020749.1730 23709423.1400 32028556.5300 882408703.0000 529874963.9000 862928596.4000 35380108.8700 8808794.7340 63715583.0400 1418846050.0000 319776432.6000 450805757.8000 Pos_L-(-)-Methionine_149.05105_150.0581_7.447_ExRate0 1081942.2860 2839261.3270 124638269.2000 113437848.8000 214616190.5000 2081244.8630 260191.9718 1937957.7920 22439593.4700 359938044.3000 154328677.4000 4910230.2570 2715727.1800 4972162.0460 75270041.1100 107489662.5000 98302693.1500 1226433.0220 2934744.9770 1069133.5460 485519221.9000 78378592.7400 64827284.2400 779301.9055 14972931.7300 960336.4610 85430161.6100 192968798.4000 167145752.3000 1930156.4980 1689857.0190 1801462.5340 100039591.4000 156787698.0000 66789889.6500 1422638.0430 2609928.0700 2901852.4680 154431450.9000 63137481.6500 97302479.7600 6130945.3470 5514382.9490 6313645.5960 94302004.6900 117222543.7000 120781038.9000 2362480.0650 6268197.1270 3025247.3430 67879194.4500 108552080.9000 99578239.3400 526310.5639 2315333.7480 4765639.2470 76365145.4500 376981643.6000 540773556.0000 47562.3956 994231.8792 2129917.0340 675318.0061 599461.3031 988529.3594 3585250.7140 138225358.4000 277989329.8000 1577831.1220 1147193.8320 433665624.3000 80917424.0100 1010284.4610 1958279.6540 259973396.2000 595298868.0000 588505.0541 2025722.2880 433659303.7000 280866195.3000 6535324.0060 5060095.4950 190841449.4000 382601183.7000 3771380.1840 3407146.4860 1580534.4030 146723282.5000 46714647.2400 524519882.6000 2410207.4870 1335590.6800 462629.1370 106288954.3000 238538103.2000 761345621.6000 8520877.9470 5247078.5500 8429810.3640 102343276.0000 61611328.9400 82797265.2300 1020386.4280 2457904.1070 4608199.0020 185797906.0000 124520523.0000 207545401.5000 1605488.4550 527966.3253 1009858.2790 256496400.7000 67095319.2700 91140150.3100 Pos_L-(-)-Methionine_149.05105_150.0581_7.447_ExRate1 77136.5192 440857.5789 1054319.7320 Pos_L-(-)-Methionine_149.05105_150.0581_7.447_ExRate2 48559.6992 155161.9454 318894.6476 Pos_L-Methionine sulfoxide_165.04596_166.0531_8.668_ExRate0 30897157.5900 33419051.5900 37689814.1700 717081.4549 13687429.4400 2407649.5900 1956798.0740 1222191.0750 8555450.7080 32345934.8800 548027.6430 417386.1322 42120.5576 2021644.3230 78973830.0300 44087535.8600 1714243.6920 38893051.6900 654781.9249 66891.5712 3908516.5650 858361.4475 975094.2299 84064.1410 1599549.6690 2025608.8420 15627047.3300 43187.9046 174151.0168 39004.8715 670405.9791 3423946.8070 3649221.9310 1880919.5890 123963488.9000 108334200.7000 161868.4937 22393419.8800 28559577.9000 133784.1003 35209116.3500 4428320.8820 96517449.8900 256109136.0000 100754.1592 34724150.7600 46784412.6300 349984.6858 4982796.8330 70300557.6800 46630.6484 3014364.8920 368971.9564 97274125.8700 47421.1754 1240191.8300 8942026.6080 68396859.1700 49851.8462 55007.6959 3167759.1010 976408.5977 320993.7714 59521.7683 9929997.0110 2984647.6380 12009636.1000 42015237.6700 659787.6673 13923779.5300 Pos_L-Methionine sulfoxide_165.04596_166.0531_8.668_ExRate1 4046.6303 28061.7886 Pos_L-Methionine sulfoxide_165.04596_166.0531_8.668_ExRate2 1284.9280 2191.7929 2353.4255 1804.1571 3664.3224 1666.7734 3063.5251 1704.2096 Pos_L(+)-Ornithine_132.08988_133.097_9.604_ExRate0 5394817.8610 663095.8230 2522199.5770 738543416.7000 818951618.8000 758133593.7000 8544393.4180 726554.7612 9437310.7480 911402099.5000 1052735428.0000 940047579.2000 8915988.8860 2417764.6710 8733232.9840 686260137.5000 882871939.5000 730996739.8000 16718817.1200 60380373.3000 24189976.4200 378073628.0000 742059228.8000 642428018.5000 2176922.4940 87702765.3600 3925880.1400 748018313.8000 1185459578.0000 779987779.9000 1929095.2700 1126699.4720 3210327.9740 682044247.9000 628952902.4000 293531319.1000 6498004.5410 26006002.2000 8173201.8680 1645528881.0000 1203255100.0000 1212054858.0000 26536589.8800 16910969.0300 23427854.9800 1122320755.0000 1488421721.0000 777311607.9000 52356667.8900 105183079.6000 46319640.6800 1039420275.0000 1070785908.0000 1166441822.0000 6567331.7820 32871338.5200 42632939.3900 1390813011.0000 656286644.1000 795410498.2000 226193.8816 214315.6770 11233495.1500 3750311.2150 231080.8622 97902.2055 153906.6320 3285523.7990 853345.1771 24332.6196 125285.4085 7650513.6050 1297646.7050 143921.1473 54454.7578 740823.2658 222576675.3000 48410.5790 2526217.5040 1624511.8210 841067.8972 49015.7955 1351615.4180 2609984.7030 2480788.7000 2463571.2140 1454640.6520 437501127.0000 268956098.0000 686108720.7000 8378986.0920 2378026.6080 224797.1589 750901381.3000 966157226.3000 532530419.9000 17172775.4600 5231517.1610 11317914.5700 735779254.6000 705716796.2000 768054915.4000 6508825.8630 20485596.1000 41106747.5300 936239409.9000 941569627.3000 1275232084.0000 10402741.0100 1972182.0670 4273999.9810 1225803833.0000 821478006.4000 1029618158.0000 Pos_L(+)-Ornithine_132.08988_133.097_9.604_ExRate2 375649.8494 571830.7633 463667.4976 403586.8741 759280.9998 310921.9753 333801.5720 440541.2566 420223.5381 40662.7107 213956.8113 590497.1826 417640.2997 483990.1251 733304.5428 478795.5392 365952.3635 296060.9406 150148.3407 1297083.6020 680260.1289 863223.9221 768309.5672 849889.0616 750089.4801 50901.2106 676666.3031 831112.0159 938940.3335 923391.8516 381338.4845 483150.8661 210183.7506 158744.4718 379792.5371 510449.4907 464857.4846 289719.3340 300642.0541 447140.1065 437747.4497 757049.9771 715287.0638 611008.3401 1294907.8340 547029.5525 542527.7024 Pos_L-Phenylalanine_165.07898_166.086_6.896_ExRate0 4712915.0410 10241322.6300 13860514.8000 686736492.6000 660223131.4000 934872278.8000 14600646.2000 2948493.3340 11692638.2400 117206547.4000 1214150001.0000 662351914.4000 25978346.8100 14468493.4400 23487428.9700 370148553.3000 463143295.7000 405360417.3000 8691694.9170 18666591.7300 8224642.8920 1645715410.0000 364462139.8000 331857813.6000 6165730.0840 85803545.4300 6285554.3380 411828379.3000 1129141622.0000 909434766.1000 12847502.7200 8198279.8970 10308321.3600 445968375.1000 747696328.3000 323191557.3000 9704003.5870 18424085.5700 19017557.5900 676131837.4000 314876490.2000 400432738.7000 33742093.9800 28793917.7200 32784403.8800 449275617.3000 491142420.9000 598302593.3000 16114976.9000 39014105.0300 17794893.9500 308779188.7000 487650607.8000 459676585.2000 3685473.2400 16029386.6700 26398066.1500 361149291.2000 1748289872.0000 2232206258.0000 1013633.7230 361920.1027 6625112.3590 1656104.2430 6281529.4380 22352102.8600 702569252.7000 979311195.8000 12943733.2700 10459779.8200 1382974623.0000 348184322.4000 9890979.9170 12034294.5200 981862938.8000 2238364307.0000 2662171.2170 15609294.9900 1590237140.0000 927433931.3000 34761510.1200 26420546.2100 844680215.4000 1280926958.0000 18055090.0400 21395667.2100 10026857.0900 645045964.7000 240796961.0000 2099003621.0000 17248097.5300 9720989.4330 3470885.9080 452770889.1000 1103285281.0000 1821646425.0000 46990752.4800 28467812.5000 41671565.1900 447865870.4000 297323811.9000 342352965.2000 7936593.3610 14735762.2300 30586838.5000 888056346.2000 540002910.7000 895439619.9000 11867239.4900 5308111.6260 6378720.8750 1184817818.0000 321787340.0000 498017281.6000 Pos_L-Phenylalanine_165.07898_166.086_6.896_ExRate3 234407.9733 249773.4453 238425.3254 320134.8828 277489.5183 113707.5523 277943.5887 236524.9977 290271.9477 339059.6989 570965.6577 566175.5470 126754.9596 586823.6380 235797.7748 254546.8043 268461.7800 328153.1219 Pos_L-Phenylalanine_165.07898_166.086_6.896_ExRate8 57897.1637 139280.5944 38777.6197 34209.8942 43426.8279 117805.6626 51160.2059 38182.6592 35530.8253 78528.3722 Pos_L(-)-Pipecolinic acid_129.07898_130.0862_9.556_ExRate0 653415.5071 376968.4228 754138.7226 88053641.4100 88810776.8400 111595051.3000 1291445.5950 857184.0693 1268072.4960 46997469.2900 165965692.5000 75285249.4300 2501185.4060 1000289.2390 1889052.5890 45207189.0200 59703051.2600 58056223.3300 747217.4300 1908101.6620 709344.6157 95086294.3100 45474470.1400 35138373.8500 615604.8474 9701712.2960 553957.8389 54966804.2000 124014048.6000 110402558.3000 601063.5787 322311.8714 660163.7025 58862961.7200 90722726.4100 35077041.3100 493390.6827 1378980.6400 1298860.3050 98845984.2100 40044389.6000 56729106.3000 2894589.7480 2859318.2850 2806780.4880 53913849.1500 56363599.2900 66319689.2400 1748905.5470 4396227.5410 2845340.6450 36014595.5200 64810017.2200 57525717.0500 337314.1820 1447149.5840 2630727.2820 48830911.6900 125201067.6000 160436088.3000 142058.1523 131519.0882 132865.8022 64809.0430 645536.5911 1002472.3520 581119.3715 407019.4650 114589.2589 1028430.9740 62395636.8000 63414988.6100 1208721.6350 936714.2968 53544549.1700 34572714.5000 163142.2126 426341.1022 93517644.6700 240073250.0000 403553.3036 1128888.6310 152823927.5000 108687351.9000 3176866.4570 1496804.3750 70919124.4800 168192537.0000 1403369.4710 992972.0845 338713.8379 74559908.4600 28017043.5000 195897087.7000 1500213.5010 547940.1883 302731.2280 54450650.2500 122968326.9000 117890257.9000 3879173.3450 1906382.0550 3371586.7050 59482334.7900 45354929.9700 45943021.0100 842574.0449 1435901.6340 3207925.7980 113862149.9000 72992689.2500 106775348.8000 639015.5036 341392.2639 595592.2361 168628648.7000 43861064.3400 59600865.4600 Pos_L(-)-Pipecolinic acid_129.07898_130.0862_9.556_ExRate1 348774.1729 211450.1113 260372.8729 25470.8675 9246.1370 2506.9862 65884.1321 20042.1469 26027.0363 20816.2979 16085.6738 Pos_L(-)-Pipecolinic acid_129.07898_130.0862_9.556_ExRate2 17.8351 8.8007 868764.1981 341429.5452 6.1207 739757.7376 351687.4827 244426.5981 483350.7653 179242.7310 279396.8553 3.0471 130518.5726 357575.6637 341058.6524 25.6473 4.6394 120.0563 7.9381 4.3794 13.8135 7.6891 5.1850 187082.1328 477422.1075 402476.7668 766556.7206 510063.8731 733073.1621 Pos_L(-)-Pipecolinic acid_129.07898_130.0862_9.556_ExRate5 156919.1297 60341.4455 19475.5219 Pos_L-Tyrosine_181.07389_182.081_7.707_ExRate0 102953.8851 55654.7232 298787.9841 35020732.9900 33025224.0600 45770390.7300 380873.2812 90558.1761 464440.5434 6756549.7610 61612206.6400 33956851.3100 787317.9307 514888.4478 861294.2412 18479400.1200 25277417.5200 26012031.8100 271638.6674 592657.2492 280195.5987 100839546.6000 19320675.2600 15475396.3200 169351.3523 2605744.7010 176672.8557 22955050.4100 56821812.1700 42101304.2900 217735.3562 194231.2921 217019.9432 23519650.6000 35330363.4000 15478007.4200 315235.9863 686881.4802 600310.1796 34952833.3100 15867629.2700 24085520.0800 1164714.4520 870982.4883 1104758.6220 21521200.5400 26025659.2300 30127105.9600 462438.7407 1396238.9180 605550.7766 16465409.5400 27082750.1000 24499844.9600 168208.2224 480363.2421 789549.7536 19442802.1800 92401830.1000 121658220.9000 129860.3367 659798.1512 37560400.8300 57347335.1500 398695.4476 336764.6476 78625681.5300 17342417.7700 125447.2656 298902.2833 59918507.5100 129031193.0000 98407.5501 300093.3840 75781488.7000 56881672.3500 1117764.8440 882401.3541 41434383.3500 70171953.8900 487008.1342 637143.4184 194553.2709 32103565.5000 12477049.8400 90164213.1100 479833.2332 311578.2841 140274.7665 25121856.2700 49487332.3400 133106620.4000 1549410.6060 991408.3242 1459615.2490 25334814.5000 16466642.2600 20048472.8000 291921.9362 489862.3324 939560.2159 45287097.1200 29708806.8900 42446492.6500 340325.7160 146869.4733 216897.4683 57711201.4900 17760777.4900 24731247.5600 Pos_L-Tyrosine_181.07389_182.081_7.707_ExRate2 9.7286 12.2775 20.2010 10.9338 8.7218 14.2552 Pos_L-Tyrosine_181.07389_182.081_7.707_ExRate3 28947.5439 36531.8655 60108.3759 32533.7714 25951.9157 42416.5816 Pos_Maltitol_344.12599_367.1209_8.738_ExRate15 27.0631 4.3765 17.9232 21.7642 5.3962 4.3062 8.0566 13.9036 3.7629 24.4701 11.4689 6.7436 18.7111 34.1138 10.6684 15.8303 8.3428 9.1899 15.5937 Pos_Maltitol_344.12599_367.1209_8.738_ExRate17 53457.8936 135461.3656 273916.7070 502234.3009 706791.8305 103446.8447 36196.7607 165397.7956 66622.5516 666583.2362 391431.2794 396740.7764 631500.9015 676679.4017 Pos_Maltitol_344.12599_367.1209_8.738_ExRate18 39417.3440 Pos_N3_N4-Dimethyl-L-arginine_202.14298_203.1501_8.98_ExRate0 45089591.5300 44418203.4500 70484129.3600 3122531.8970 119675320.4000 52183174.8700 23412712.5400 38224411.9700 34732885.2200 277970.1613 177924160.1000 23955289.0900 17318451.6200 1567467.0540 33603062.3500 88807327.1100 77041970.8100 32124574.3900 53886028.9100 16370447.8000 56496710.2100 22495103.6800 32066003.0600 268128.4616 321406.4590 306134.0924 33757781.0500 40736632.9700 50616731.2600 235586.7969 696979.5038 23635770.7300 39131618.0400 38386185.0500 29816052.1100 181773212.2000 238820658.7000 20702772.7600 35523736.8800 91900369.4500 8741977.7150 71108005.8700 224859458.2000 112703246.4000 72873320.7000 132592.3253 22955784.8000 94032593.4800 37277343.8100 8901212.3280 186519252.5000 38596179.8000 93454540.6300 269504790.8000 326773.4063 163559.7271 431070.9151 36760017.5500 19711403.0800 28434613.3200 269356.7187 72976941.4200 48262770.0500 70238367.9000 106794421.9000 24927741.8600 39620608.2500 Pos_N3_N4-Dimethyl-L-arginine_202.14298_203.1501_8.98_ExRate2 53703.2900 97241.8762 49056.5864 110919.3631 41043.8573 120677.9799 54938.3646 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate0 131517.4079 298500.4874 1183338.5170 1412646.4740 933293.7876 28517.6686 39000.9088 1701986.8950 467307.1916 653280.6619 473644.6004 796268.7977 1592511.4080 3637599.8150 2931582.9920 462976.1417 922352.8482 935810.4076 3681693.6090 897314.6530 441309.1610 526135.3767 1118893.7660 506180.8434 1456092.5360 3921886.9560 4771030.2410 371126.8351 293779.3255 482065.3731 705717.7400 657845.7989 370428.5545 93899.1377 77652.6652 66833.6594 854726.0051 190949.4279 335222.6124 788748.5130 975542.3543 713440.8972 3292661.6540 4983108.7830 3397222.2800 953772.0447 799858.7999 441325.0905 923674.4635 1388140.0510 792053.6071 2929405.2040 1970924.2990 1504110.5190 2246545.6900 7092081.7160 11515817.5400 184510.2974 198972.5625 793940.4308 144692.6058 300641.1705 3378409.6680 956283.8538 351171.1452 54835.0195 225645.2682 455601.6548 153604.3978 138566.1626 234669.5239 655751.3959 143892.1169 1691443.7250 443381.1991 1237349.9370 3305621.9030 382909.1176 187222.4943 213209.7611 2788365.8470 1985252.1470 4721378.2900 88808.8481 173142.7960 243373.2853 1086590.9810 875100.7611 1069534.0820 1977305.5160 295881.8729 262237.9379 2879719.6330 1211458.9070 2191975.9910 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate1 103.1894 96409.9475 50581.1389 81788.9663 45418.8790 41664.9150 23626.9477 22383.2473 1486.8856 93.6096 57.5946 68.8085 7546.0333 2149.9478 232627.0534 5209.6813 6721.0936 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate2 760279.3098 512291.4565 298783.0003 7752971.4140 2728843.3890 1532809.5860 2990831.1710 2895912.1940 6513416.9250 1006738.2840 565036.4350 1105440.3280 1150501.9980 666352.1985 4712615.0620 1511756.4770 2268677.7540 1865612.4130 1529612.6540 1151673.6130 580244.7187 993839.2447 749359.7669 124494.7602 464731.6792 285932.4103 341604.6962 2221676.3400 4151216.0840 15028315.9800 257585.2209 464041.1697 562271.1787 1540985.1460 1075750.9460 1267388.3050 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate3 4213.0408 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate4 94294.7244 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate6 81061.4759 37331.3671 61800.2156 57791.7175 500774.3105 Pos_Nicotinamide_122.04801_123.0552_1.732_ExRate0 16880867.4600 17654412.8600 17784720.5400 621059.9014 493835.1718 4296718.4490 57389926.0500 17520830.4600 532321.4874 144456.4854 755342.1513 8965320.0910 13014344.6000 15366387.2700 460567.7700 999732.8584 759273.0003 19884001.1600 8114870.9630 7163001.1320 2442761.5410 9000185.3320 31329332.9800 32670809.2300 141373.9724 10175403.4000 15685046.8800 5115423.5350 631539.1605 790598.6669 859489.8916 13863200.0300 6031779.4380 7483368.2260 1026175.0510 1278510.2070 1159957.1860 11471377.1000 10008723.7100 16733617.9500 1130582.1310 1417371.1170 942981.0003 5982632.8300 9607490.6580 11258052.3800 581589.3266 908024.4707 846190.4178 6569215.4210 36771781.1900 42512967.8300 2161314.7610 4966159.8420 3736031.9250 682267.4792 3451775.6310 12036584.7800 5891865.5870 3764841.9140 2994756.2360 7550533.4930 8399733.9050 3137021.6420 22208024.6300 321469.8488 115908.8016 9698437.0010 22162552.9800 31494090.8600 447672.5548 181568.8900 196377.9048 11465680.2500 7489804.0280 10558743.8800 152017.6310 493130.6204 24723390.2000 12285192.5000 23334900.1100 34858325.4300 6980952.7990 13369254.6900 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate0 370126.4438 377552.6523 275344.6149 100985.7908 192910.4985 467290.1073 566709.4012 796288.7471 287.9630 357.8475 156.9333 680590.1751 319463.3349 191254.4340 552071.4777 140486.9832 33584.7001 157056.0151 360530.0092 336828.4230 372798.6031 479334.5092 486693.9331 418639.8000 368692.2845 428299.0524 457.5973 314.2546 236.1542 149.7117 176348.1563 396204.8687 410897.0690 206646.4468 149431.9749 80706.4253 49248.9123 53961.6142 30358.6534 135295.5507 99302.1406 99363.8275 59711.3737 428533.0948 316071.0592 681703.9370 40533.0222 305508.9909 559467.7690 362596.8279 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate2 152.4146 104.9946 105.0457 93735.3994 331.5507 118349.9298 53134.5976 149.7249 293.4745 156687.8083 145543.4730 94700.5614 71165.0400 45115.5856 107.3086 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate3 242.1097 95.8146 7105.9493 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate4 60252.9445 148909.2187 41506.7342 41526.9463 44856.2159 131069.5402 94024.6055 66515.3155 59189.6424 65755.7180 116017.1214 105847.8681 141793.8524 42421.5103 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate5 59170.5305 21742.2670 10915.0359 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate6 32360.9301 Pos_N-Methylaniline_[M+H]+_AFBPFSWMIHJQDM-UHFFFAOYSA-N_107.0735_108.0807_1.15_ExRate0 2415754.0490 1882322.3540 2834891.7810 4314455.2870 1860415.6190 5337256.5900 3060174.2740 2655132.3220 2961861.1300 5136764.1150 3723750.1740 3145459.5110 3027933.6840 3164545.0750 2993025.2650 1561817.5420 3977997.7930 1485487.0120 1462710.1140 3018054.9860 2822334.6730 4081237.2520 2299925.7030 3718856.3620 3537354.7380 3774086.9340 3708867.0000 2871618.2510 1961188.8200 4843860.1520 3524185.4970 3273639.4070 1667918.6180 1682708.7770 5448977.3520 3814497.4160 3010278.2770 3986516.2650 3089824.2730 1536679.1200 3684022.4630 3495241.3590 3096054.5140 1660891.2120 3758103.5890 3395683.6150 1813228.3700 3983791.9100 3543931.2180 4836692.2860 1652168.3110 1754469.5350 3817198.0390 1560870.3200 1216316.4430 2921111.4070 2913446.4950 1389147.2800 1718463.8920 2270490.6220 594330.5669 627233.6405 779093.6218 1272531.6330 1829108.2460 1755832.7870 1308035.4360 2312025.5470 1612785.1400 3155591.7110 3178821.1570 3245969.9840 2846419.9320 2534584.2980 1380156.4860 2761378.5860 2871203.0480 1719854.0090 3410240.0770 3127253.6190 2930518.1620 2847536.2550 4187666.2660 3717010.4780 2803578.1340 1623153.6470 3626250.5730 4061923.0400 2660644.8720 3919055.7910 2074062.3620 4092725.8920 3824929.5440 1673416.2960 2896570.1360 3106485.0160 2655188.1120 1430919.1820 2297095.4730 3750388.0790 1522529.2480 3336246.3620 2134432.7500 3302162.1520 1654131.8800 2745252.9180 3651241.7790 3014533.4070 1544951.1710 4279337.5590 3894144.1910 4006555.8200 1273870.1670 3074413.4320 1292081.7480 3973456.5350 2828536.1300 2722608.1700 Pos_N-Methylaniline_[M+H]+_AFBPFSWMIHJQDM-UHFFFAOYSA-N_107.0735_108.0807_1.15_ExRate1 205373.5060 71842.6294 42599.9531 Pos_PEG n5_238.14164_239.1488_1.733_ExRate0 13285284.7700 7517839.0160 7430822.7600 22055235.3300 15044109.7900 43852101.5600 8541982.7640 6252220.2840 7772610.1830 5382496.2300 16689467.5400 12088490.6500 12384210.8100 2842655.2650 7651400.7140 6158760.0660 7324984.4480 7867986.9190 6736596.0190 52557455.5900 9139073.1780 16874881.4600 7901638.5780 6661748.9410 8624478.4090 20320944.9700 5099574.8680 13239288.4700 10808175.7700 22739391.8900 7091410.9230 8532115.8860 8022815.1360 9958671.2010 14292763.0300 9095226.9550 5889815.1430 12978676.5400 8662389.0440 12465871.5900 9864342.1290 19251385.4100 7674059.9780 12032773.0700 5355078.4820 10053087.1300 8024441.5000 7818916.6410 7911233.3630 12366127.9100 9395956.2090 8376024.3560 6503883.7280 6093904.2390 18742101.4500 7625021.4750 10173779.9800 8666362.9530 11144432.4400 12409458.3400 3607112.2170 3621984.4310 1497474.8100 1955024.4420 5101580.3010 2353159.9300 4448540.7240 13418726.8700 9287044.7430 15942727.9400 13649733.7000 24358854.5200 8905061.9770 12659524.0300 8948274.4150 7640194.7760 11046952.9900 12888536.9900 22445801.8900 8731505.9050 9581068.1020 22875522.4800 11930889.1600 7774370.7100 6985299.8360 13887782.7700 16429730.2100 3272635.2660 12282734.0200 11080945.3800 11161929.7100 8400060.4280 13264134.1700 7628872.2580 4019056.9480 8570889.0200 9492377.2400 20448611.3400 17382320.9500 8899140.0590 2414303.3540 8281833.3190 8667954.6940 8508137.1010 5996379.5100 8633277.1330 12875058.0800 12156199.4300 18747158.6000 11135156.2700 18100472.9800 10536972.1600 8875643.2420 9741225.0630 31388932.7000 5999319.2170 9784801.8270 Pos_Prolinamide_114.07931_115.0865_7.238_ExRate0 113014811.2000 89607122.5600 134061114.3000 96.1114 3103985.4490 5847914.8240 33671477.6200 337067735.6000 133721556.8000 6433246.6410 2445814.6120 49764382.3200 132213170.0000 64125193.8900 64.0509 59.9291 15566471.5800 113252383.7000 72717801.1700 52331279.8900 7606578.9200 106.2108 68719883.7700 335670441.5000 218013647.2000 161.2114 71.6849 152771779.9000 57322649.3100 101952758.1000 28914886.3100 75.0617 57.4659 19.2393 266647440.6000 62195569.9700 108946728.4000 6276560.9430 8489888.0360 10704740.5800 101319832.9000 109053812.0000 107172142.0000 64712551.0000 7371205.2220 112.2184 93898117.9700 160657398.1000 186593989.2000 67.5040 6875951.9410 65333112.1500 312506729.4000 200727964.7000 122.3412 27958961.1400 40386522.9500 27.0870 21.5438 46837375.0800 11966259.0900 110690696.6000 55143869.1600 104945059.7000 88.1057 88216875.7500 65115119.7100 50429170.3100 26398747.0800 55061203.1300 247793978.8000 77842989.4500 20374647.8700 166294335.8000 53.3336 14264817.7300 3519253.3640 72345162.5300 398784468.5000 157255715.4000 9476077.9120 9645643.1920 85398789.1900 39880244.3200 114958395.3000 75.9103 68.9630 355054868.0000 91829656.2800 264611564.6000 126.8384 151.2851 339053693.8000 56812835.5400 68839065.3500 Pos_Prolinamide_114.07931_115.0865_7.238_ExRate2 73050.3883 71630.6042 106238.6879 245919.5116 69899.3015 236314.0910 141017.3770 49657.6378 229404.1603 64830.7578 30807.3996 65539.8843 98295.0836 129073.9357 218699.0907 319758.4121 101149.1734 52127.9625 89419.5913 290894.9944 80099.8281 21314.7969 156568.7036 Pos_Pyridoxamine_168.08988_169.097_8.241_ExRate0 1512751.2920 176484.8280 3598878.2660 346558137.3000 323883490.3000 423199427.7000 4423231.1280 345232.0515 4170907.7350 67877343.8900 629526236.3000 336007918.9000 8384694.9010 4243497.9820 9186757.7230 185409750.2000 261781671.2000 284743057.7000 2541177.7470 6758509.0070 2764881.6380 855680637.7000 189303378.2000 150502808.3000 1448404.6900 28497623.6100 1999663.9110 231794448.7000 490091461.6000 463577215.0000 2094401.4810 1887049.7240 2672774.8490 237041251.8000 388350395.7000 185293756.8000 3951969.2190 6359655.5610 5982079.7060 363397088.5000 162368869.1000 239655806.3000 12559286.0300 11309087.4500 12129682.8900 260262944.0000 259369845.0000 327931048.3000 5637882.3570 15159592.9600 6427545.7100 167214137.4000 274664024.2000 261604739.1000 1997743.9540 6092558.5370 8871455.3760 215388996.8000 870117504.3000 1029340936.0000 3059614.0670 133776.6829 603397.7675 1519518.8160 6015889.5220 331063622.0000 487895196.8000 4253697.5950 2928453.3150 602753962.4000 175281520.8000 1584765.3000 4051905.4210 561837257.6000 1076177018.0000 501836.2559 4190414.8330 683189703.3000 541009294.5000 11397961.1300 11560497.6400 391491156.8000 697976318.4000 4852601.8040 5866356.7850 2179866.5680 314573092.2000 111732884.3000 909883550.9000 5612527.8170 2628458.1560 1131404.4500 234321551.8000 505646647.1000 1094169544.0000 14757342.0200 9621964.9720 15669301.8600 228511476.4000 160489323.7000 221706403.9000 2333668.8860 5067407.7980 8597908.8020 445496582.9000 293440406.3000 425867083.1000 4199095.3400 1155439.4140 2073785.1640 511876365.2000 177414982.5000 260021272.1000 Pos_Pyridoxamine_168.08988_169.097_8.241_ExRate1 37015.2393 50073.1485 Pos_Pyridoxamine_168.08988_169.097_8.241_ExRate2 5.8741 131142.1019 284608.1231 88936.2800 35.1642 483253.1927 44047.7383 203870.4549 131208.8585 74630.3881 182243.9897 90.9236 350.6174 45212.7882 98318.1201 60964.1613 113596.9651 524725.1309 879571.6409 50033.9489 132538.4989 264665.0392 277526.7217 39.2538 95160.9383 36014.3004 195669.3123 519960.4901 107839.2723 575173.5514 253012.6672 40319.0898 243667.9692 120574.6936 Pos_Pyridoxamine_168.08988_169.097_8.241_ExRate3 29660.5857 89370.6087 177556.8550 150726.7612 201746.2260 233139.6416 459106.3228 1770394.7500 33489.9549 197963.2268 142395.9289 1378683.7130 198206.6821 906228.1022 257826.1768 154888.9938 73290.5604 269862.4253 310535.3676 Pos_Triethanolamine_149.10519_150.1124_6.591_ExRate0 3237765.7880 3263552.0420 1168399.0840 1374654.1200 1169281.4580 1653288.4710 2324108.0800 1172252.4260 1104856.8220 1974852.8170 1909383.6380 29466602.7200 1983206.0450 1227699.9000 1278046.1010 1915219.9500 1997753.6040 2100230.9720 2088547.0360 1863852.8230 5305454.1250 2144399.0420 3177866.1590 1706464.1340 3655191.3140 2972796.4290 2317082.4050 8029653.9270 1433403.8170 1289553.5520 2459171.0120 2126015.4700 1228345.1610 3871367.4080 1488349.6260 2074646.1730 1184277.7550 1883401.8090 1874324.4130 1959845.0660 2360183.2950 3666754.3580 3655650.8300 2242889.9720 2135458.7970 2174922.6720 2840400.8480 2179612.8990 3062853.4740 2303697.8760 1245698.9890 1653740.9680 2146149.0740 1521358.6330 3478200.8310 2123947.9150 2247209.3550 5657893.4110 1779727.4330 2387058.9730 584473.9538 418753.1259 564318.4634 951859.2525 885839.1642 839331.0009 473299.8860 2668762.8100 14709568.3200 2749926.0950 2827493.0520 2341924.7520 1568331.1050 1918608.4780 2902249.1150 2640683.7840 1108217.3730 1226277.7310 2411679.2310 2631931.8020 2490818.1300 2725582.4910 1539908.0130 2570236.8000 3408276.8620 2302211.7620 2650528.1450 6418664.8210 4234211.0230 2452323.2810 2553613.4500 1304536.7400 2291287.9650 2544254.8080 1149074.4950 2111252.0140 885013.6711 2524846.9150 2066177.5520 2071530.5100 2367576.1840 1625403.5850 2328584.6320 1847158.2980 1768119.8640 3043845.6660 2427749.2490 1240376.8700 2672942.9800 1769491.5540 1491933.7910 2006506.2650 1948278.8090 2237054.0640 2555861.1440 2579814.7840 2403027.8590 2555763.6920 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate0 357736.6445 341993.8923 141894.8507 224399.4796 141953.7637 287872.0333 565546.7771 1297632.0770 871650.1833 0.0499 348205.5793 1133887.5050 990707.1969 823845.2492 204243.3505 119791.2729 111988.8004 482900.1781 287173.5381 271915.5152 523432.7563 620625.5381 611535.7064 1404052.7780 2219117.0090 1646074.5970 208431.9560 143970.8863 246162.0141 324857.6063 358136.5080 275758.8081 1735912.4240 830702.3212 739727.1750 54277.9976 71159.4142 216339.6430 228196.9328 412993.6077 1239104.4890 1141891.5390 1947433.8050 139073.7484 47751.2093 776808.0539 1146681.7840 1314799.1790 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate1 5.9021 7172.9215 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate10 36517.2757 162878.6831 135577.6956 196320.1199 131737.4579 67890.5259 154917.0184 176281.9333 72922.5696 33455.4930 52263.7410 52218.1315 243757.6417 51211.4880 39379.9701 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate12 28545.4097 58532.5409 58099.0488 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate2 53.6986 254179.7998 184790.7083 141.0211 205.8511 74.0850 583643.2033 336510.7681 369534.8265 56.2255 159.3202 119.2898 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate3 49183.4801 10429.7946 48660.4554 18580.2990 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate4 45.8701 52717.6619 115.4349 30.7193 378062.2531 366594.1872 36.0038 32.8494 124552.7523 167644.8476 269380.8445 63622.5599 119.8926 46.3276 404426.6393 368449.2479 251646.9570 45163.4674 66.0368 134379.0396 240679.7940 102584.1486 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate5 76593.3303 58512.1689 27973.3522 10101.4865 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate6 56314.4977 254333.4908 135051.1058 32485.3438 363099.7637 273750.1991 82.9763 45987.6445 43470.8826 283825.3304 363771.5315 424461.8270 99170.5164 144021.5471 57966.1187 153436.9425 97413.6724 64994.6371 26.3785 25.0182 192594.7318 118.2949 83769.5844 119296.9102 286424.4073 139973.6565 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate7 24282.9469 117333.4599 27921.5349 28417.3544 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate8 93430.9941 435777.9452 144924.1866 51563.8608 61138.7251 149255.9471 134699.5669 169764.2197 277752.7890 409500.1524 426320.5236 190704.8599 141187.2193 113513.1047 37108.4507 47744.7458 45368.1411 312394.2078 208201.5826 220017.3250 133075.0609 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate9 55058.2556 30718.4666 5162.0000 53932.2037 Pos_Valine_117.07898_118.086_7.78_ExRate0 88578022.1900 1054148164.0000 739422083.5000 983550506.9000 202880605.6000 222917241.6000 1666274466.0000 718178622.7000 551617056.5000 646594763.5000 531162616.4000 173264221.5000 130459326.4000 163126969.5000 1771705623.0000 486994167.2000 435484207.7000 92543294.6300 219732372.2000 153772348.0000 515021002.2000 1323589447.0000 1124517817.0000 636950711.8000 773968059.7000 424075668.2000 190185602.2000 169137258.9000 169851636.7000 778862808.2000 435601970.3000 584040914.6000 204554544.5000 242592575.2000 212242460.3000 768016063.1000 629007018.2000 673712762.2000 311975312.9000 144606334.5000 432481333.9000 604962096.4000 615667119.9000 112174073.8000 201527181.4000 465347282.5000 2175390172.0000 1796382378.0000 236144274.4000 138848014.0000 192420170.5000 202430100.8000 810758066.3000 1190027149.0000 122943616.3000 177051834.5000 1237325052.0000 505520157.3000 190332557.5000 1284575593.0000 2304942344.0000 136267515.1000 1450261548.0000 1205217023.0000 182822434.4000 262147394.4000 938800602.9000 1484308479.0000 223454738.2000 149690470.5000 733744375.2000 295701545.4000 1919855101.0000 150004409.7000 171025419.0000 205390809.8000 674744364.6000 1226634640.0000 2859927912.0000 246816219.4000 212998737.7000 145001355.7000 592804097.1000 397539981.2000 555583240.9000 126872934.2000 177019267.4000 149494083.1000 965042585.9000 770355134.6000 989010013.8000 145502564.5000 209544564.5000 1371613776.0000 406174759.4000 578077857.3000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant Pos_1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione_164.04082_165.048_1.195_ExRate0 Pos_1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione_164.04082_165.048_1.195_ExRate1 Pos_1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione_164.04082_165.048_1.195_ExRate2 Pos_3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione_210.13683_211.144_6.261_ExRate0 Pos_3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione_210.13683_211.144_6.261_ExRate10 Pos_3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione_210.13683_211.144_6.261_ExRate2 Pos_3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione_210.13683_211.144_6.261_ExRate3 Pos_3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione_210.13683_211.144_6.261_ExRate4 Pos_4-Guanidinobutyric acid_145.08513_146.0922_7.674_ExRate0 Pos_4-Guanidinobutyric acid_145.08513_146.0922_7.674_ExRate1 Pos_4-Guanidinobutyric acid_145.08513_146.0922_7.674_ExRate2 Pos_4-IMIDAZOLEACETIC ACID__PRJKNHOMHKJCEJ-UHFFFAOYSA-N_126.04293_127.0501_7.992_ExRate0 Pos_Acetylarginine_216.12224_217.1293_8.109_ExRate0 Pos_Acetylarginine_216.12224_217.1293_8.109_ExRate1 Pos_Acetylarginine_216.12224_217.1293_8.109_ExRate2 Pos_Acetylarginine_216.12224_217.1293_8.109_ExRate3 Pos_Adenosine_267.09675_268.1038_5.004_ExRate0 Pos_Adenosine_267.09675_268.1038_5.004_ExRate1 Pos_Adenosine_267.09675_268.1038_5.004_ExRate2 Pos_Adenosine_267.09675_268.1038_5.004_ExRate3 Pos_Adenosine_267.09675_268.1038_5.004_ExRate4 Pos_Adenosine_267.09675_268.1038_5.004_ExRate5 Pos_Adenosine_267.09675_268.1038_5.004_ExRate6 Pos_Agmatine_130.12185_131.1291_8.897_ExRate0 Pos_[Alanine_[M+H]+_QNAYBMKLOCPYGJ-REOHCLBHSA-N]_89.04768_90.0549_8.107_ExRate0 Pos_[Alanine_[M+H]+_QNAYBMKLOCPYGJ-REOHCLBHSA-N]_89.04768_90.0549_8.107_ExRate1 Pos_[Alanine_[M+H]+_QNAYBMKLOCPYGJ-REOHCLBHSA-N]_89.04768_90.0549_8.107_ExRate2 Pos_Choline_103.09971_104.1069_5.175_ExRate0 Pos_DL-Arginine_174.11168_175.1186_9.478_ExRate0 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate0 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate1 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate2 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate3 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate4 Pos_DL-Glutamine_146.06914_147.0763_8.666_ExRate5 Pos_DL-Homoserine_119.05824_120.0654_8.285_ExRate0 Pos_DL-Homoserine_119.05824_120.0654_8.285_ExRate1 Pos_DL-Homoserine_119.05824_120.0654_8.285_ExRate2 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate0 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate1 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate2 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate3 Pos_DL-Lysine_146.10553_147.1126_9.556_ExRate4 Pos_DL-Serine_105.04259_106.0497_8.674_ExRate0 Pos_DL-Serine_105.04259_106.0497_8.674_ExRate1 Pos_DL-Serine_105.04259_106.0497_8.674_ExRate2 Pos_DL-Tryptophan_204.08988_205.0969_6.87_ExRate0 Pos_DL-Tryptophan_204.08988_205.0969_6.87_ExRate7 Pos_DL-Tryptophan_204.08988_205.0969_6.87_ExRate8 Pos_D-(+)-Proline_115.06333_116.0704_7.783_ExRate0 Pos_D-(+)-Proline_115.06333_116.0704_7.783_ExRate3 Pos_Guanine_151.04941_152.0566_6.497_ExRate0 Pos_Guanine_151.04941_152.0566_6.497_ExRate1 Pos_Histamine_111.07965_112.0868_8.272_ExRate0 Pos_Histamine_111.07965_112.0868_8.272_ExRate1 Pos_L-(+)-Citrulline_175.09569_176.1027_8.839_ExRate0 Pos_L-Cysteine-S-sulfate_200.97656_201.9837_8.024_ExRate0 Pos_L-Cystine_240.02385_241.0309_9.93_ExRate0 Pos_Leucine_131.09463_132.1017_7.035_ExRate0 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate0 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate1 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate2 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate3 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate4 Pos_L-Glutamic acid_147.05316_148.0603_8.786_ExRate5 Pos_L-Histidine_155.06948_156.0766_9.565_ExRate0 Pos_L-Isoleucine_131.09463_132.1017_7.219_ExRate0 Pos_L-(-)-Methionine_149.05105_150.0581_7.447_ExRate0 Pos_L-(-)-Methionine_149.05105_150.0581_7.447_ExRate1 Pos_L-(-)-Methionine_149.05105_150.0581_7.447_ExRate2 Pos_L-Methionine sulfoxide_165.04596_166.0531_8.668_ExRate0 Pos_L-Methionine sulfoxide_165.04596_166.0531_8.668_ExRate1 Pos_L-Methionine sulfoxide_165.04596_166.0531_8.668_ExRate2 Pos_L(+)-Ornithine_132.08988_133.097_9.604_ExRate0 Pos_L(+)-Ornithine_132.08988_133.097_9.604_ExRate2 Pos_L-Phenylalanine_165.07898_166.086_6.896_ExRate0 Pos_L-Phenylalanine_165.07898_166.086_6.896_ExRate3 Pos_L-Phenylalanine_165.07898_166.086_6.896_ExRate8 Pos_L(-)-Pipecolinic acid_129.07898_130.0862_9.556_ExRate0 Pos_L(-)-Pipecolinic acid_129.07898_130.0862_9.556_ExRate1 Pos_L(-)-Pipecolinic acid_129.07898_130.0862_9.556_ExRate2 Pos_L(-)-Pipecolinic acid_129.07898_130.0862_9.556_ExRate5 Pos_L-Tyrosine_181.07389_182.081_7.707_ExRate0 Pos_L-Tyrosine_181.07389_182.081_7.707_ExRate2 Pos_L-Tyrosine_181.07389_182.081_7.707_ExRate3 Pos_Maltitol_344.12599_367.1209_8.738_ExRate15 Pos_Maltitol_344.12599_367.1209_8.738_ExRate17 Pos_Maltitol_344.12599_367.1209_8.738_ExRate18 Pos_N3,N4-Dimethyl-L-arginine_202.14298_203.1501_8.98_ExRate0 Pos_N3,N4-Dimethyl-L-arginine_202.14298_203.1501_8.98_ExRate2 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate0 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate1 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate2 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate3 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate4 Pos_N-Acetylornithine_174.10044_175.1076_8.4_ExRate6 Pos_Nicotinamide_122.04801_123.0552_1.732_ExRate0 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate0 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate2 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate3 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate4 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate5 Pos_Nicotinamide adenine dinucleotide (NAD+)_663.10912_664.1163_9.798_ExRate6 Pos_N-Methylaniline_[M+H]+_AFBPFSWMIHJQDM-UHFFFAOYSA-N_107.0735_108.0807_1.15_ExRate0 Pos_N-Methylaniline_[M+H]+_AFBPFSWMIHJQDM-UHFFFAOYSA-N_107.0735_108.0807_1.15_ExRate1 Pos_PEG n5_238.14164_239.1488_1.733_ExRate0 Pos_Prolinamide_114.07931_115.0865_7.238_ExRate0 Pos_Prolinamide_114.07931_115.0865_7.238_ExRate2 Pos_Pyridoxamine_168.08988_169.097_8.241_ExRate0 Pos_Pyridoxamine_168.08988_169.097_8.241_ExRate1 Pos_Pyridoxamine_168.08988_169.097_8.241_ExRate2 Pos_Pyridoxamine_168.08988_169.097_8.241_ExRate3 Pos_Triethanolamine_149.10519_150.1124_6.591_ExRate0 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate0 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate1 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate10 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate12 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate2 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate3 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate4 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate5 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate6 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate7 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate8 Pos_UDP-N-acetylglucosamine_607.08157_608.0884_9.921_ExRate9 Pos_Valine_117.07898_118.086_7.78_ExRate0 METABOLITES_END #END