#METABOLOMICS WORKBENCH cnoecker_20230322_162922 DATATRACK_ID:3809 STUDY_ID:ST002517 ANALYSIS_ID:AN004146 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; RAW_FILE_NAME=Neg_2243_Ac0_3_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac0_3_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac0_3_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac0_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac0_1_TP6i Strain:2243 | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F2; RAW_FILE_NAME=Neg_2243_Ac0_1_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac0_1_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac0_1_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac0_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac0_2_TP6i Strain:2243 | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F4; RAW_FILE_NAME=Neg_2243_Ac0_2_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac0_2_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac0_2_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac0_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac0_3_TP6i Strain:2243 | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F6; RAW_FILE_NAME=Neg_2243_Ac0_3_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac0_3_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac0_3_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac0_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac10L_1_TP4i Strain:2243 | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F25; RAW_FILE_NAME=Neg_2243_Ac10L_1_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac10L_1_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac10L_1_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac10L_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac10L_2_TP4i Strain:2243 | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F27; RAW_FILE_NAME=Neg_2243_Ac10L_2_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac10L_2_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac10L_2_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac10L_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac10L_3_TP4i Strain:2243 | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F29; RAW_FILE_NAME=Neg_2243_Ac10L_3_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac10L_3_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac10L_3_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac10L_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac10L_1_TP6i Strain:2243 | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F26; RAW_FILE_NAME=Neg_2243_Ac10L_1_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac10L_1_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac10L_1_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac10L_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac10L_2_TP6i Strain:2243 | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F28; RAW_FILE_NAME=Neg_2243_Ac10L_2_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac10L_2_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac10L_2_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac10L_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac10L_3_TP6i Strain:2243 | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F30; RAW_FILE_NAME=Neg_2243_Ac10L_3_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac10L_3_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac10L_3_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac10L_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac10_1_TP4i Strain:2243 | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F19; RAW_FILE_NAME=Neg_2243_Ac10_1_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac10_1_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac10_1_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac10_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac10_2_TP4i Strain:2243 | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F21; RAW_FILE_NAME=Neg_2243_Ac10_2_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac10_2_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac10_2_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac10_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac10_3_TP4i Strain:2243 | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F23; RAW_FILE_NAME=Neg_2243_Ac10_3_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac10_3_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac10_3_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac10_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac10_1_TP6i Strain:2243 | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F20; RAW_FILE_NAME=Neg_2243_Ac10_1_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac10_1_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac10_1_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac10_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac10_2_TP6i Strain:2243 | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F22; RAW_FILE_NAME=Neg_2243_Ac10_2_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac10_2_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac10_2_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac10_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac10_3_TP6i Strain:2243 | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F24; RAW_FILE_NAME=Neg_2243_Ac10_3_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac10_3_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac10_3_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac10_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac1L_1_TP4i Strain:2243 | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F13; RAW_FILE_NAME=Neg_2243_Ac1L_1_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac1L_1_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac1L_1_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac1L_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac1L_2_TP4i Strain:2243 | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F15; RAW_FILE_NAME=Neg_2243_Ac1L_2_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac1L_2_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac1L_2_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac1L_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac1L_3_TP4i Strain:2243 | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F17; RAW_FILE_NAME=Neg_2243_Ac1L_3_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac1L_3_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac1L_3_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac1L_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac1L_1_TP6i Strain:2243 | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F14; RAW_FILE_NAME=Neg_2243_Ac1L_1_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac1L_1_TP6i.raw; RAW_FILE_NAME=-; RAW_FILE_NAME=Pos_2243_Ac1L_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac1L_2_TP6i Strain:2243 | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F16; 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; RAW_FILE_NAME=Neg_2243_Ac1_3_TP4i.raw; RAW_FILE_NAME=Pos_2243_Ac1_3_TP4i.raw; RAW_FILE_NAME=Neg_2243_Ac1_3_TP4i.mzML; RAW_FILE_NAME=Pos_2243_Ac1_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 2243_Ac1_1_TP6i Strain:2243 | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F8; RAW_FILE_NAME=Neg_2243_Ac1_1_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac1_1_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac1_1_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac1_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 2243_Ac1_2_TP6i Strain:2243 | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F10; RAW_FILE_NAME=Neg_2243_Ac1_2_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac1_2_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac1_2_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac1_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 2243_Ac1_3_TP6i Strain:2243 | AcetateGroup:1 | TimePoint:TP5 | Time:39 F_ID=F12; RAW_FILE_NAME=Neg_2243_Ac1_3_TP6i.raw; RAW_FILE_NAME=Pos_2243_Ac1_3_TP6i.raw; RAW_FILE_NAME=Neg_2243_Ac1_3_TP6i.mzML; RAW_FILE_NAME=Pos_2243_Ac1_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac0_1_TP4i Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F31; RAW_FILE_NAME=Neg_AB8n2_Ac0_1_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac0_1_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac0_1_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac0_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac0_2_TP4i Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F33; RAW_FILE_NAME=Neg_AB8n2_Ac0_2_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac0_2_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac0_2_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac0_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac0_3_TP4i Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP3 | Time:23 F_ID=F35; RAW_FILE_NAME=Neg_AB8n2_Ac0_3_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac0_3_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac0_3_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac0_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac0_1_TP6i Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F32; RAW_FILE_NAME=Neg_AB8n2_Ac0_1_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac0_1_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac0_1_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac0_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac0_2_TP6i Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F34; RAW_FILE_NAME=Neg_AB8n2_Ac0_2_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac0_2_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac0_2_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac0_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac0_3_TP6i Strain:AB8n2 | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F36; RAW_FILE_NAME=Neg_AB8n2_Ac0_3_TP6i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac0_3_TP6i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac0_3_TP6i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac0_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 AB8n2_Ac10L_1_TP4i Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F55; RAW_FILE_NAME=Neg_AB8n2_Ac10L_1_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10L_1_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10L_1_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10L_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 AB8n2_Ac10L_2_TP4i Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F57; RAW_FILE_NAME=Neg_AB8n2_Ac10L_2_TP4i.raw; RAW_FILE_NAME=Pos_AB8n2_Ac10L_2_TP4i.raw; RAW_FILE_NAME=Neg_AB8n2_Ac10L_2_TP4i.mzML; RAW_FILE_NAME=Pos_AB8n2_Ac10L_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 AB8n2_Ac10L_3_TP4i Strain:AB8n2 | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F59; 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; RAW_FILE_NAME=Neg_Valencia_Ac0_1_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac0_1_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac0_1_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac0_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac0_2_TP6i Strain:Valencia | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F97; RAW_FILE_NAME=Neg_Valencia_Ac0_2_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac0_2_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac0_2_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac0_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac0_3_TP6i Strain:Valencia | AcetateGroup:0 | TimePoint:TP5 | Time:39 F_ID=F99; RAW_FILE_NAME=Neg_Valencia_Ac0_3_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac0_3_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac0_3_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac0_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac10L_1_TP4i Strain:Valencia | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F118; RAW_FILE_NAME=Neg_Valencia_Ac10L_1_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10L_1_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10L_1_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10L_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac10L_2_TP4i Strain:Valencia | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F120; RAW_FILE_NAME=Neg_Valencia_Ac10L_2_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10L_2_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10L_2_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10L_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac10L_3_TP4i Strain:Valencia | AcetateGroup:10L | TimePoint:TP3 | Time:23 F_ID=F122; RAW_FILE_NAME=Neg_Valencia_Ac10L_3_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10L_3_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10L_3_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10L_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac10L_1_TP6i Strain:Valencia | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F119; RAW_FILE_NAME=Neg_Valencia_Ac10L_1_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10L_1_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10L_1_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10L_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac10L_2_TP6i Strain:Valencia | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F121; RAW_FILE_NAME=Neg_Valencia_Ac10L_2_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10L_2_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10L_2_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10L_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac10L_3_TP6i Strain:Valencia | AcetateGroup:10L | TimePoint:TP5 | Time:39 F_ID=F123; RAW_FILE_NAME=Neg_Valencia_Ac10L_3_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10L_3_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10L_3_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10L_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac10_1_TP4i Strain:Valencia | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F112; RAW_FILE_NAME=Neg_Valencia_Ac10_1_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10_1_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10_1_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac10_2_TP4i Strain:Valencia | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F114; RAW_FILE_NAME=Neg_Valencia_Ac10_2_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10_2_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10_2_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac10_3_TP4i Strain:Valencia | AcetateGroup:10 | TimePoint:TP3 | Time:23 F_ID=F116; RAW_FILE_NAME=Neg_Valencia_Ac10_3_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10_3_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10_3_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac10_1_TP6i Strain:Valencia | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F113; RAW_FILE_NAME=Neg_Valencia_Ac10_1_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10_1_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10_1_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac10_2_TP6i Strain:Valencia | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F115; RAW_FILE_NAME=Neg_Valencia_Ac10_2_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10_2_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10_2_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac10_3_TP6i Strain:Valencia | AcetateGroup:10 | TimePoint:TP5 | Time:39 F_ID=F117; RAW_FILE_NAME=Neg_Valencia_Ac10_3_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac10_3_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac10_3_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac10_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac1L_1_TP4i Strain:Valencia | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F106; RAW_FILE_NAME=Neg_Valencia_Ac1L_1_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1L_1_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1L_1_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1L_1_TP4i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac1L_2_TP4i Strain:Valencia | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F108; RAW_FILE_NAME=Neg_Valencia_Ac1L_2_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1L_2_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1L_2_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1L_2_TP4i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac1L_3_TP4i Strain:Valencia | AcetateGroup:1L | TimePoint:TP3 | Time:23 F_ID=F110; RAW_FILE_NAME=Neg_Valencia_Ac1L_3_TP4i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1L_3_TP4i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1L_3_TP4i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1L_3_TP4i.mzML SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac1L_1_TP6i Strain:Valencia | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F107; RAW_FILE_NAME=Neg_Valencia_Ac1L_1_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1L_1_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1L_1_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1L_1_TP6i.mzML SUBJECT_SAMPLE_FACTORS 2 Valencia_Ac1L_2_TP6i Strain:Valencia | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F109; RAW_FILE_NAME=Neg_Valencia_Ac1L_2_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1L_2_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1L_2_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1L_2_TP6i.mzML SUBJECT_SAMPLE_FACTORS 3 Valencia_Ac1L_3_TP6i Strain:Valencia | AcetateGroup:1L | TimePoint:TP5 | Time:39 F_ID=F111; RAW_FILE_NAME=Neg_Valencia_Ac1L_3_TP6i.raw; RAW_FILE_NAME=Pos_Valencia_Ac1L_3_TP6i.raw; RAW_FILE_NAME=Neg_Valencia_Ac1L_3_TP6i.mzML; RAW_FILE_NAME=Pos_Valencia_Ac1L_3_TP6i.mzML SUBJECT_SAMPLE_FACTORS 1 Valencia_Ac1_1_TP4i Strain:Valencia | AcetateGroup:1 | TimePoint:TP3 | Time:23 F_ID=F100; 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 NEGATIVE #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 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: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 Neg_2-Hydroxy-4-methylpentanoic acid_[M-H]-_LVRFTAZAXQPQHI-UHFFFAOYSA-N_132.0785_1.854_ExRate0 1964511.9350 991083.4555 1050256.2490 23527828.5900 27822436.2300 18491725.0300 1363279.5170 734746.8696 1386265.8520 10112753.7900 117578450.0000 58538384.7200 1546917.7730 1133163.1650 38520744.4300 27512567.1900 38241569.8800 698682.6197 1366676.6620 736885.7673 178068649.8000 31188872.9100 23803200.1000 261282.8101 1559309.7620 26996680.3300 95212437.3900 57342140.2400 1329626.1590 1333136.8660 1538964.5100 16545477.6700 17852975.3200 7057248.9330 1620833.6690 1673613.5980 56022909.5900 26154669.6300 34447560.0800 1743798.1240 2289204.6300 32349986.4900 52334246.1700 49693571.9400 1059686.6990 3404199.9800 24816403.7700 44224567.5700 44224309.5800 915724.0200 1467825.4560 29708809.8800 168643001.1000 211869655.0000 2155507.4360 789220.0262 764668.2309 799531.3687 886561.8098 10952990.2900 175709.1763 1242104.1310 1166987.5750 1092058.6760 25350636.1400 314369.5978 1226352.4260 1574870.8460 649294.5594 609138.3857 699396.8286 1626191.9200 1000606.7730 1887455.6900 1463708.4870 1373282.1790 15251056.9400 6272992.0390 31352944.4100 1145378.3450 1245932.4790 28424082.9200 64977720.1100 180685395.3000 1470680.6310 38292726.7000 16074776.8100 15127520.8100 472368.3404 707649.6068 55051071.7100 32653659.6000 54964956.5000 812393.2437 810244.0926 1914717.6460 76004261.7800 21351906.4500 20701149.7900 Neg_2-Hydroxy-4-methylpentanoic acid_[M-H]-_LVRFTAZAXQPQHI-UHFFFAOYSA-N_132.0785_1.854_ExRate1 337628.4156 Neg_2-Hydroxy-4-methylpentanoic acid_[M-H]-_LVRFTAZAXQPQHI-UHFFFAOYSA-N_132.0785_1.854_ExRate2 747412.1417 306341.8308 876158.8459 28566.3589 55555.7536 198154.7224 23423.7134 199603.6843 109403.2133 142681.0884 879146.6210 124649.4334 34588.2841 135850.8670 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate0 42146.3812 50771.6521 177128.3123 16288137.6000 12906711.4200 14278054.1700 276453.1093 29124.1628 156180.6184 3072269.5390 42677215.8300 21440176.2100 410277.8470 314835.2632 13537654.6800 13187778.4300 13009207.8400 27396.4504 74081.7399 60722146.3000 10267492.5100 7175608.3240 78295.2783 1349841.8980 4818156.2560 27883937.7600 10352535.1600 490928.0270 244541.1118 138397.5201 9055850.9550 11936743.7800 4276349.3680 468996.4408 591980.5550 19739768.1000 8812553.3420 10983793.4600 478365.6842 417035.9303 473593.6156 9289904.8420 14062924.2600 13803270.4900 450744.6824 434130.5387 181107.4057 7430373.0820 15578529.2500 17164372.7600 22667.4620 168060.1203 10373034.1300 61090367.5500 73213274.3300 19320.1952 39887.2649 2524027.0030 71588.0106 61333.5653 6357100.7450 46653.8599 16267.6546 663153.3770 411132.3578 6005093.8550 2585326.3780 15363750.4800 46785.2025 11543064.3300 24188977.4700 76311427.1800 418500.5791 667505.9608 11108787.7900 6451922.5770 6611888.4620 35027.4694 214954.3092 97647.4456 24356991.3100 11842549.5200 18174622.5300 194386.2131 22866.4534 7703559.2390 7437740.1490 8635458.8630 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate2 5.6196 42.2721 30.4296 34.4306 11.0712 7.3612 165398.3517 68836.3412 32436.0348 53489.0663 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate3 10422.4336 46664.2044 165759.4422 16801.1781 126382.3897 90976.5711 102938.4811 33099.9125 22008.0454 4.6099 35.5066 277926.7696 32.7944 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate4 201310.9481 423669.9090 22974.3965 176954.6473 975925.9223 226271.8513 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate5 2.6153 2.2224 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate6 388476.6150 52725.5100 1795461.0060 44804.2010 Neg_5-Aminovaleric acid_117.0787_7.79_ExRate0 18467423.0600 15146779.9500 23414913.2800 2278966.4760 38609868.6600 14912375.4400 1.9694 8896484.0890 15616185.2300 10129462.4300 70208567.7700 9156511.3110 6765725.6890 861258.3135 11631614.5300 27454351.8800 22232934.8000 12848241.9200 22882111.0100 7865140.3230 17310184.4000 7464587.8530 10885453.4600 77890.8957 8680810.0430 8354826.5300 13437616.4700 7618723.8570 12440214.5300 11166858.0400 7823402.9420 48089287.6900 72503920.6200 1.8367 18159997.1300 45881908.6100 50698944.9400 8248675.3860 31737256.2900 86764120.3600 44881804.8600 37563018.0400 23975605.1300 35150794.1800 3.7799 18180755.4200 5098579.1530 61688741.3700 10748022.8300 27514745.4100 82256792.5300 318681.5189 12336662.6400 6937532.5870 11706454.3300 25364436.2600 13549751.1400 19273136.8900 33233423.5200 7308636.3260 11515685.0200 Neg_5-Aminovaleric acid_117.0787_7.79_ExRate1 322296.0384 164234.2708 71558.6003 87516.1457 18886.2779 264438.6155 35025.0238 109868.5797 141443.5384 628228.9666 309159.8686 66607.5413 111756.0943 81354.0281 43178.9259 100016.1952 17094.3236 26999.4659 38371.5083 93471.5580 119344.5341 330032.3642 1186470.8970 17613.4036 177445.0203 129605.3353 928959.7643 904985.8067 776924.0671 36248.6740 182024.2798 58708.0618 311780.1980 144452.2690 7663.9245 212480.5705 360027.4917 465316.8410 42729.5535 202634.6654 122773.6480 Neg_5-Aminovaleric acid_117.0787_7.79_ExRate2 36078.4141 Neg_Azelaic acid_188.1046_1.448_ExRate0 1449466.7880 666170.3407 893072.7688 1089601.1910 1115439.8980 1946778.8990 1116677.1090 665412.7978 972841.6289 603023.9080 1019859.6740 2013255.6680 684420.3779 1528225.1860 750715.7193 1144312.0420 762484.0213 714167.0564 1242240.3180 7694164.2860 1192331.7910 933459.3980 1525707.8730 1375151.8530 938910.3113 1539852.5630 924549.7930 2358693.8340 1017595.3970 1396205.8200 1430458.0990 1135756.6320 1324399.4710 2345757.7050 1742625.5310 1324174.2740 777501.9778 1271859.8950 871638.5758 1381529.6240 1019529.5220 1264891.7350 1029350.9680 1134065.2410 952037.7931 1370261.3730 955888.9935 960217.7190 2670378.7100 1373249.5020 929284.6215 767973.4664 563952.8952 899974.5236 1459906.1900 933750.1393 1002174.4540 1377620.3960 2110458.8910 2412222.3340 1437905.5410 1787541.6700 2121353.6040 1885553.7370 1846032.1520 960848.1091 2037285.0270 1886572.2500 1196971.1230 769462.3021 1186692.7320 1311130.6790 822612.3208 1396544.8680 1361538.1000 2673677.2290 1420803.2920 1106168.4550 865092.6791 2311728.1690 1115566.5360 1481832.1580 1272013.2490 1138745.9670 1534318.2610 3092672.6220 878852.1077 841750.5192 877071.6944 1896009.3190 1817014.5720 1810060.0710 760932.4241 862929.6547 760807.9126 1155007.0990 1314004.6890 2268135.9440 1496451.5170 1239530.3000 1390058.6330 847570.3724 1193708.4520 688352.6930 968943.6298 980418.0998 2028086.7850 1626352.3020 1197597.8730 1477718.4880 Neg_Azelaic acid_188.1046_1.448_ExRate1 2104.0851 19547.5046 1763.0382 778.7112 1184.9692 15441.1888 13019.7733 10283.3733 24771.2130 17551.5597 Neg_Citraconic acid_130.0265_1.682_ExRate0 3244402.4510 2789881.7760 2692618.6540 2835117.4140 2904082.9740 7208257.8170 3137003.9610 2531971.2270 2452647.8450 2776003.1490 2067649.5640 2580545.3320 2839315.4320 2604363.4830 2697849.2580 1877137.0310 2729746.7230 2540686.6130 2739350.0400 3380553.0530 2811282.9750 3069632.6580 3100747.8740 2668199.6930 3350753.5930 3076159.1670 3306210.9170 2756085.9640 3139604.3900 4356322.6540 2734377.5450 3129742.9360 2658734.4230 2739571.7690 3899631.1240 3714221.5490 2329582.3220 3206115.4710 2758177.0310 2253677.3190 2512946.8170 2638371.8430 2818760.1600 3126753.0610 3918667.3830 2417472.2970 3159614.2880 2951662.4120 3272384.3690 3419111.8870 2917007.1460 2132767.9230 2371166.2150 2331197.1830 2604275.1810 2701659.9480 3148878.8220 2526508.9410 2305046.7460 2929992.5610 3236303.4480 2871334.8350 2183690.2290 2512773.4470 2875626.1440 2846890.8870 2239978.5670 2265380.0840 2640785.1540 3377773.9270 2995176.3360 4951941.2690 3292020.0080 2474361.6560 2512323.4230 2721181.3740 2831239.9740 3068895.8230 2453921.5300 3050209.3570 2838198.8870 3479773.6880 3917686.8760 2946152.6510 2431456.3920 2653138.3920 2465474.4870 2493896.2670 2005483.9950 2296577.1550 3207974.6630 2392794.8490 2836341.6600 2815394.8240 3010213.1750 2590047.5140 2772992.2650 2836388.2380 3206775.2220 2770528.1770 2831653.2140 2866590.3190 2246643.2220 1998214.9860 2921553.0100 3000713.3910 2653118.8670 3070637.3480 2398187.1480 2652096.1500 Neg_Citraconic acid_130.0265_1.682_ExRate2 23752.7426 0.6577 204493.3390 28461.6318 21826.0485 0.4680 104236.8419 43628.3967 27476.7501 61733.9401 Neg_Citraconic acid_130.0265_1.682_ExRate3 38808.9145 27613.1116 Neg_Citraconic acid_130.0265_1.682_ExRate4 147375.5058 77175.0860 228677.2382 15973.0166 13627.7503 112705.7385 43572.8597 25680.9803 44087.3936 54502.2233 136187.2094 512724.3545 130041.8818 67992.5370 93412.2796 Neg_Citraconic acid_130.0265_1.682_ExRate5 23474.3525 40008.8454 112478.1129 12497.2473 119367.6084 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate0 53358.0346 34167.1626 29098.2294 509152.8854 586687.3543 681147.9324 195614.6492 152734.0931 210959.1886 147635.1074 394080.9317 430432.6098 243316.0889 223800.2097 38860.9693 80372.2463 84309.3312 587037.6892 1245301.5600 661932.5004 311668.3323 97315.7875 146948.5834 493341.1678 22186.7471 74643.9504 20785.4377 17048.2413 112982.6840 338935.6086 286524.9817 761674.6891 120302.5433 267511.9591 153732.7667 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate1 4.8187 9.4421 0.0214 13145.2075 17008.5433 9281.3386 8.6977 11.8329 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate2 37372.0910 73228.4511 110743.8136 297074.3012 319501.1578 111408.7075 382272.4545 464393.5030 288210.5692 103042.7170 81736.3351 67455.6478 91771.0958 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate3 22595.9703 33901.6503 68112.6331 0.2794 0.1988 0.2215 36716.6744 74060.0609 110148.7631 5592.5857 0.5513 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate4 75948.3545 72464.7221 326857.8639 198400.0593 209542.8116 11819.2134 8407.3321 9370.3470 55801.6829 599028.4233 706100.5844 45602.1815 195564.8979 23317.9295 81276.2044 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate5 19028.9266 20614.5393 Neg_DL-Tryptophan_204.0896_6.867_ExRate0 18585.1897 138600.9467 11512210.1600 12593452.4100 19178317.6600 125995.4548 124690.8026 2080420.5970 22657368.9400 11770308.2700 466676.9383 220855.1630 385567.7580 6530712.3430 8308579.6090 9097087.0430 47348.6301 164259.1675 86883.1728 27335067.9000 6263092.9850 4900748.1930 42226.0457 1637763.5390 31188.1068 7277229.8810 21008322.4400 14641664.4400 86624.5918 52850.9683 71039.8734 7825642.4130 13513113.4800 5754824.6230 105301.9260 200191.3698 234074.0433 13604241.1100 5370411.9880 7901258.1640 515986.4893 323610.7518 482262.4736 7814524.2180 8928136.7200 10801857.0600 211042.2620 667870.7570 264194.2706 5361588.8640 8868059.1750 8161617.0830 41161.5788 141761.9300 324193.0224 6431167.4490 33494735.0500 42551518.8100 244656.0555 13048362.6100 23055897.8700 94245.5930 80891.9396 32366327.0100 6417864.0500 40804.9396 97206.9001 21865689.0700 38723397.3800 94586.7718 27734613.9300 20491365.6400 381586.4144 385760.1452 15501558.9100 30368187.1500 129504.1247 196290.9359 43021.7431 11972144.6600 4357467.5400 41203965.2500 130569.5831 125774.5172 8475433.7820 18319231.9300 38542081.0200 682634.6966 402531.0537 692806.6155 8263376.3910 5608576.8840 6196404.5650 59730.5004 137282.1746 448127.7000 16909337.2300 9433152.5340 15069088.0500 187060.3712 20293.1297 56785.6941 19108312.8300 5951846.5180 8060415.9640 Neg_DL-Tryptophan_204.0896_6.867_ExRate1 91383.6545 3895.5379 33476.5086 11397.9124 9107.0279 93815.0394 17629.3033 Neg_DL-Tryptophan_204.0896_6.867_ExRate2 13347.1034 31976.3249 45823.0392 65678.6247 54442.8999 18063.0515 16672.8324 115506.6568 15934.0856 72425.0845 12752.3833 29552.8981 19317.9404 17311.7546 17428.2329 23861.2176 36871.8157 31464.5607 99806.8206 110761.5625 24900.4089 48791.3880 90072.1986 13769.2472 92693.0750 139559.2298 85346.9436 79091.0441 52013.5565 32906.6769 187381.6249 27952.8871 43004.0880 121945.5410 21552.0299 10026.0022 51716.7594 58003.9738 72422.4439 20277.5229 Neg_Dodecyl sulfate_266.1549_1.118_ExRate0 3246143.1580 1141772.6930 1278370.9270 2236984.8320 1363650.0170 1508092.7320 1066050.4150 359382.3321 1651661.5730 1425348.3640 2997554.5710 2325948.7290 2144157.9790 2189192.4640 2322838.7840 1762257.4550 13494091.2100 1010585.0130 3054501.0870 16073031.3400 2918582.7770 2179235.2950 2936053.4770 2719821.3080 1483105.6750 2544435.3050 1910048.4580 2439324.0490 1853950.4650 1246460.5150 2595464.9820 3140195.9480 4387797.0980 829238.3512 999028.9679 3403218.4150 1850581.8180 3326013.2930 664171.5302 2307458.1690 1907386.5470 1575060.7520 988502.5360 2576573.8550 2656130.5670 2444458.2930 2931501.8120 1722199.7640 2310443.9340 5299472.1370 783108.6311 1464987.3530 1465734.7830 1602891.8200 3323140.3270 2370969.6930 2832356.9670 2146659.9560 849338.6283 2011262.3460 3104833.8460 2161277.0250 2187755.4960 968356.9545 3540423.1080 2351089.2120 3748499.9560 3012651.9110 2433703.6700 1394485.1260 1505279.9000 1976740.7400 1662004.2300 3293692.5220 2548508.1460 1569473.2910 2595676.7630 2815652.2380 976435.3433 3353927.0010 2492393.0280 2819948.9800 1499695.1410 1799472.9600 980904.2594 4094248.0660 3018569.7770 1742970.2780 2227045.4750 4097776.3550 2513689.1350 1500714.6360 1596351.3690 2766520.5250 3367958.2790 1255935.1380 3526232.5330 2015324.4560 3526368.0430 4951579.2760 3218975.6780 1011971.6050 2070983.7470 741408.7191 3841472.1380 1940867.9450 4042175.8300 4177294.5090 1593542.9020 867829.6617 Neg_Dodecyl sulfate_266.1549_1.118_ExRate1 4525.5504 27556.8732 72583.4712 68560.7642 40785.7248 35494.0463 53466.3183 334212.8826 19928.8390 22340.0818 72419.6596 25136.9285 30997.3767 49488.0798 25971.1178 144253.2569 23616.2754 100801.6094 12193.1779 82515.2027 8147.1033 88145.0292 36810.5877 1807.0849 15007.7103 69482.0453 148186.6583 24083.0204 162963.6988 26368.7167 125148.1080 7090.2696 93883.0721 Neg_Dodecyl sulfate_266.1549_1.118_ExRate2 7939.9227 Neg_Fumaric acid_116.0107_1.713_ExRate0 5616071.3130 4367399.1980 4597022.0310 3994402.7900 4095626.2390 9894724.9280 4965118.9160 4050977.2070 3746968.3840 4068011.1790 2996976.5740 2777314.9710 4059957.2620 3994542.5380 3974491.0970 3063691.0910 3903849.5100 3372312.3110 4486080.9180 7282088.0950 4220070.4960 3768110.8240 4128716.9390 3652425.4270 5614117.8360 4697149.1150 5417768.9590 4103094.4280 3461928.4150 5195167.7290 4530697.2760 5065010.7280 4235050.7100 3300275.9640 5100808.3610 4338908.1170 3298575.7830 4693784.3110 3865712.2480 2891693.9790 4024909.7020 2874277.6790 4625101.7270 4561853.6340 5119270.5530 3638108.6100 3327145.2730 4422132.2290 5618247.3070 5564025.6420 4961971.9550 3128677.9280 2663306.7890 2771248.5230 4091334.6020 4533259.7670 4811281.1400 2939523.2180 2804779.4270 3518670.7380 5096724.3750 4224402.3020 2955952.1470 3099899.8400 4254883.4170 4360573.2550 3428249.3790 3393758.5700 4331178.4260 5043015.5790 4534122.2810 6539441.7150 5605926.7050 4162729.2490 3898150.5980 3752079.0490 4488488.6230 4499428.1190 2185249.4770 4202950.0000 4744941.3750 5595069.4700 6080404.7530 4241558.2430 3706226.8550 3204115.6120 4065414.2670 3987533.5650 2832802.9590 3008999.3960 3921130.4920 4282108.3330 4096443.6960 4316569.9690 4550661.5190 3099053.8400 3378311.1420 3839607.1540 5869042.0300 4390480.2930 5032408.8000 3210662.4170 3569726.7550 3556365.9870 4311790.6980 4409012.5970 4356782.3640 3337609.6980 3393773.5710 4599811.7640 Neg_Fumaric acid_116.0107_1.713_ExRate1 87811.4596 Neg_Glutaric acid_132.0421_2.865_ExRate0 916893.9637 689745.2528 871808.8024 1424289.9610 1463423.2070 1323479.6080 953181.8679 920195.9768 614620.4228 444864.6173 1660854.7690 1140647.7360 820737.4239 746361.0217 648437.0129 592797.7713 860683.3836 573756.0651 1056377.3750 2640915.6780 941480.6999 2225176.4060 1012878.5410 770657.0204 1181898.5660 1171314.7310 721913.2345 2394192.8230 2273316.9560 1178610.9720 1262199.0070 787886.1698 926910.9576 1080495.6500 1191257.1520 680285.8285 656160.5034 952969.5440 787658.2933 1406586.7650 906989.7658 1282554.0520 1027115.9720 715663.3965 858288.1586 416353.3577 1087678.8110 735298.2273 1274066.3740 974221.8658 882368.6486 696438.8625 834539.4367 879088.5408 969907.7867 725642.7603 882883.9838 1274175.8620 868137.8493 1201967.6290 737724.7960 905702.3945 1928090.0540 910490.6101 1068923.5690 1002205.4810 1777485.6860 1118266.5230 979382.1506 693128.3823 2863098.4410 1225348.9890 805963.3033 791069.7401 2253377.9160 2039824.2550 932124.6795 800899.6596 954839.1354 1394709.2470 858860.8504 1169149.5740 1044595.8370 1273416.9870 777293.4959 1211999.6460 1001242.4510 597153.4139 840758.3613 973815.2102 2058174.7860 4001805.5950 671692.5273 684111.0040 614472.3583 814607.6880 530546.2880 352579.4644 1026945.5510 999955.0636 1075956.3680 1094275.8000 1028127.5800 1275687.4490 743141.8414 892455.7122 1056788.5650 2431927.5190 1252191.2570 1003821.6960 Neg_Guanine_151.0492_6.5_ExRate0 322816.9070 434520.9766 645394.0531 136743.2118 566356.6765 1211245.3190 682764.3215 526212.7036 335282.8959 630794.1069 252454.7780 86549.3096 928928.8366 181734.6116 400516.7365 1146968.5630 183575.4518 126281.7004 142266.0968 343051.3236 222096.0640 314729.4490 489573.9185 114203.7150 188946.8916 Neg_Isoleucine_131.0943_7.219_ExRate0 10814608.0100 10280238.0600 17529009.4900 1059530.1160 26529801.8200 11379181.1000 4566872.8000 6120182.3060 6065476.2640 43091177.1000 4122111.5490 3330255.5700 3.9867 297920.6087 4928252.7670 18864183.4700 12959853.3600 4.6052 5856950.8890 11582315.1300 3352539.0640 10097653.6800 3348731.3690 4848277.6090 29090.8141 5778290.1560 7146259.6760 8043637.1100 3223981.6530 6349291.0880 5364131.5460 4.0502 4811270.4320 35615865.0600 51766927.5300 3.9417 10526405.3900 25857808.7600 40837857.5400 4935920.2410 25938028.3200 70291847.7500 35783821.8700 25739468.6800 4.1652 12315356.3800 33927616.2000 9361758.6210 2514229.8000 50375757.0300 7544570.0670 17473083.9600 64007180.5100 6296378.2780 3512292.8430 4967534.9050 14795045.9300 8157006.2730 12474756.4300 21902730.6300 4042608.9670 6214962.2930 Neg_Isoleucine_131.0943_7.219_ExRate1 103814.9979 84162.2514 60459.3209 51842.6762 89516.4518 113769.0652 70295.7860 263508.8322 66055.0935 67017.8743 20376.3346 93858.0402 23537.1663 39544.7640 33932.0247 44498.0633 32453.7129 73407.3093 44632.1076 69223.9401 26931.4898 101969.7338 45484.8973 337665.5625 137519.0329 20700.9359 38980.4255 34087.9870 20146.1352 67240.5128 261060.0190 127243.5488 95622.2234 21288.3230 83204.8635 63748.8793 208088.8378 130897.0439 138680.5307 130525.9411 55811.2428 45502.2343 27980.8686 68918.0654 28836.5814 3600.4026 55623.2131 167439.5465 Neg_Isoleucine_131.0943_7.219_ExRate2 27400.4371 62662.6931 51551.7597 19777.3877 31384.8148 15040.8900 69386.4105 21983.7113 26759.1992 58136.5354 Neg_Isophthalic acid_166.0264_1.78_ExRate0 1087622.9410 623143.9476 781373.9018 742096.2131 588829.4705 1456866.1170 767474.8951 444966.0277 884655.8115 495256.4282 982752.6048 1011194.9980 989797.3741 595414.2536 575297.2823 675224.3211 707698.0201 806415.3211 1518274.1740 6632510.7150 854963.4987 2321563.7550 5120256.3040 1066403.1690 1018708.9950 1977275.7700 953274.5785 3278905.2450 1312764.5350 1175648.5250 946019.9630 802826.6272 1022790.5080 788285.0182 956837.8071 676570.7553 732418.8746 882285.6907 791941.1668 760045.8230 682686.3572 1026626.6650 955379.7302 899984.3393 1838505.2750 982528.2192 936216.3187 850312.9218 1250470.3620 933437.7115 773947.9526 758094.7844 837894.2214 1161569.1280 789493.7518 882352.7350 723914.3215 786437.6528 1184851.3430 2691850.0640 1275106.8740 974371.9045 922595.2087 743577.1865 13193573.1600 999500.7624 1024084.5840 735865.0862 563970.3667 743126.2055 1183847.0430 1635178.4860 1316900.9640 1265199.5310 1358000.7340 990279.4932 839978.3471 685455.4367 480271.3468 1522735.8930 1139469.3420 1008837.0100 1185964.2090 729613.9052 679183.4713 1422092.6030 558909.7823 578402.1798 888022.7209 2002197.4350 1334536.5270 1401747.1380 532897.9053 865471.0696 533268.9026 750474.0168 1293017.6090 662877.8577 1173509.8990 847171.7655 1150479.6150 880491.8258 896207.0320 728416.6759 813431.4294 743099.7152 874071.0167 1383852.0160 905048.1843 3493349.7480 Neg_Isophthalic acid_166.0264_1.78_ExRate1 10029.7346 2922.3155 1123.1555 1686.7053 16581.0818 8119.9408 4570.1807 5144.7820 24921.0498 11572.8695 Neg_Isophthalic acid_166.0264_1.78_ExRate2 8.5179 12.1738 49.2998 25.1989 17.4152 13.8568 18.2870 38.3855 10.1043 23.6027 12.3362 34.0579 8.8811 10.8154 12.3358 18.5367 17.6183 15.4896 48.9496 35.1881 27.3261 22.3803 18.8612 21.1569 38.0848 11.1392 37.8265 25.3489 21.7158 39.0627 18.6064 20.2828 89.9869 12.6478 12.4974 20.6171 69.4936 6.4421 23.3229 20.0255 30.8948 12.6037 18.7341 35.4898 30.0423 13.9212 11.7247 11.3125 167.2417 40.3676 16.4821 33.1906 17.5057 Neg_Isophthalic acid_166.0264_1.78_ExRate8 36965.8792 10363.2322 61832.7070 30870.2385 53269.4416 11291.8956 11505.4509 9837.6374 20143.3945 31064.7189 65770.9539 Neg_L-Cystine_240.0236_9.945_ExRate0 20242736.9400 21208978.1400 37679295.8800 40324.2399 12348427.7900 30189511.9400 12130818.6500 11358523.4000 9805288.7570 25734362.8000 35082233.8300 6777334.3360 8126214.8720 1402031.8130 12705438.3500 36666905.0500 39278511.8700 10549027.7200 29617582.9800 12345856.1300 68013.2030 340477.2875 88060.7012 9496140.9190 4205571.5230 5780570.4660 14772508.5800 8723293.4780 23179190.5100 840567.5258 3668387.2300 9174089.8830 7950208.8100 7857020.4750 43712136.4500 56095110.0300 22989525.1400 36038410.9400 296286.1520 154061.0099 14772521.0600 7082047.4210 34361741.0100 114573586.8000 33256083.0400 29986415.5400 28612184.0100 51804326.3600 10496874.5400 6477817.1710 72168206.0900 336382.4698 50296.2805 10602269.4700 23570510.3900 33377690.6300 227538.6615 535222.9736 12349859.6200 8361089.1540 9792761.5050 327319.9838 24924948.0700 12168082.9400 23728831.2800 37401146.6300 9047377.0800 19529559.4000 Neg_L-Cystine_240.0236_9.945_ExRate1 86068.5968 Neg_Leucine_131.0943_7.039_ExRate0 44515615.5900 43503926.0700 61166636.6100 351250.7842 3.5074 261790.6080 7002190.6470 82231301.6200 44914377.4200 833310.5219 246509.8556 548123.6406 24031991.2700 31374552.2300 32603861.5500 480090.5523 104541669.2000 23649601.5900 20126142.2700 3.6856 3657846.6330 3.6791 28639547.1900 66400414.8000 56379829.1200 29754952.9600 50242831.4300 20858637.6000 6.4758 434738.8349 486606.5856 45135555.5100 21148198.7100 28631982.9900 1048121.8470 750469.8155 1059819.7930 30168705.4900 32373719.8400 38934996.2000 6.0263 1197926.9470 432028.5763 20861815.3800 34968573.8100 33337201.3700 4.6135 9.6863 757495.7504 23886939.6100 99473680.2200 119160775.0000 8.6667 26.8679 46500669.2900 65965017.5300 333605.3899 94621460.9300 23564067.6900 11.5788 71363654.2500 143853619.7000 4.5559 93727177.4800 64294374.0800 895121.7259 594689.9332 51241826.0900 86785064.0000 33.4263 42792020.6900 15650304.4900 120414759.7000 410395.4426 2.4521 9.6820 32414950.3600 65469611.1300 143839455.1000 1392026.2910 714865.5372 1451801.6760 30680117.0600 20633273.9600 23740672.3600 2.2952 199155.3683 771314.3989 57361405.4000 35251013.3300 55456976.9700 10.4380 4.5566 72451100.2100 21805623.5000 31422493.3200 Neg_Leucine_131.0943_7.039_ExRate2 54594.1620 44651.8828 72188.3589 170198.8222 70990.2399 22066.1544 38329.9056 39055.7473 215483.9438 29973.9055 23114.4688 28584.5228 70801.9463 60181.2562 36262.0922 39082.9245 8867.3647 120339.1857 53234.5011 73771.5488 26809.6087 37219.1116 36457.5832 28879.6623 61219.9964 52616.9150 21923.7628 123334.5547 163062.2827 56698.9902 83478.0921 140479.3866 24159.8171 110314.0384 179815.1958 131900.9928 88322.6123 71831.4961 126016.4244 55274.6243 12805.1773 166618.2477 50802.3938 114043.4632 298551.6257 37268.8733 16859.4412 23154.8548 95558.4575 47820.2865 72843.5623 94979.3183 10416.3027 24156.6793 Neg_L-Histidine_155.0692_9.495_ExRate0 94914916.5900 88385967.0700 262906617.7000 47515363.2400 293471852.4000 80660478.7900 38830045.8900 55368410.4600 62970026.1500 188346566.2000 36857375.3600 27649373.2200 17722983.1600 50037052.8300 315361178.5000 116410401.6000 55540362.4800 108620515.9000 33491007.0400 64077151.9000 20721637.0200 32358754.3700 47539378.2600 38741575.1000 68383213.8300 16749297.5400 42240272.2000 39055279.7700 24935152.6400 153365884.3000 166438303.4000 101155344.7000 114628998.5000 148525524.6000 52783404.1200 139169843.5000 276720477.1000 185860275.7000 133175063.9000 134659619.9000 245927337.6000 109128680.6000 21799158.0000 170047141.5000 46702387.1000 90882315.4600 269044530.8000 54000413.4800 30739138.0500 40027349.7900 62388130.1900 283981828.0000 355210065.4000 31998871.7800 56750451.0300 Neg_L-Histidine_155.0692_9.495_ExRate1 5683057.3660 100837.5028 8660.6983 30142.8734 313134.2113 130990.5309 74145.3405 19886.9323 399874.2728 28718.0837 1336254.5060 14025407.9900 647224.0661 268723.6590 1049684.5470 28780.4813 Neg_L-Histidine_155.0692_9.495_ExRate2 19189.1729 Neg_L-Phenylalanine_165.0787_6.898_ExRate0 1873083.8850 513116.7590 36235728.9600 40183088.8000 59082711.1500 333839.5772 174245.4929 642214.9644 5689644.1180 70831981.9000 41872089.9200 1342233.3700 666551.7202 1029184.1150 18174967.3200 25160474.2800 28029385.6000 365775.2108 951371.2657 214529.3785 78422653.1800 20069858.4600 14357148.2700 668139.7123 5299923.6570 260867.3683 22074574.3000 66281126.8900 46473105.1900 320896.6484 187745.5308 192852.0534 26092242.6600 37449725.1000 16504818.9300 401263.4278 787129.8963 423223.1150 38227766.1500 16213516.7300 23465707.1100 1525018.7810 1490966.8820 1577861.9380 25061690.1400 28319733.6100 36048017.5000 686213.2425 1740499.8410 808116.8805 15859710.4400 28074385.2100 26458855.7700 317094.0448 809868.1705 1237683.0980 19819562.2300 91419443.6100 115424250.9000 193758.9438 1078060.6220 39210408.4800 56673044.9100 697196.6501 490191.6755 94223017.9400 19841345.5700 179507.0940 281892.5164 61452261.4700 104446668.0000 266308.6249 304953.2658 84928130.8400 53526917.9700 1776668.8880 1133790.1800 45232930.1600 79389631.5100 318996.4377 1514033.8900 271910.4858 36857518.5000 12105506.5100 110285743.1000 734779.1789 485101.2938 488358.5191 26328148.9000 51237227.3600 138170426.9000 2244254.8090 1179221.0310 2030048.1140 25488795.8700 16474838.3200 19465140.1500 197758.3674 668125.7472 1465575.7850 51257564.1500 30599171.6100 50596623.0700 535883.2344 303712.1404 288586.5789 61813611.8000 18167102.7300 25166208.2000 Neg_L-Phenylalanine_165.0787_6.898_ExRate1 32283.6594 16710.7477 298559.5095 128382.9462 166705.6037 26634.0371 78710.7139 122074.8997 27357.1734 227157.9274 48619.5770 55785.5691 28393.5976 50420.6545 8723.8775 14810.2729 39423.3735 32609.5021 25276.0758 156092.4010 240187.0165 74.8264 39287.5005 19481.1684 98176.8086 34883.6163 76756.0012 56383.1801 21434.8598 17842.4520 34892.6209 721110.8496 13981.9783 22825.2541 38799.1358 137536.6987 53556.1501 199725.1573 30692.9047 347899.9533 129663.8896 156686.2337 8622.1209 89045.0663 23712.3824 179499.0378 Neg_L-Phenylalanine_165.0787_6.898_ExRate2 58897.4699 70497.9811 136126.1625 107105.4679 74108.7200 30702.7837 34528.0264 54225.4754 160978.3328 35543.9037 12778.9422 25132.1474 132711.6306 68955.7505 48740.2364 62503.1798 18544.9275 67552.4315 23348.2766 44765.4865 42744.6403 60205.0297 65835.0471 12181.1143 31592.7791 47188.3439 28953.6427 182861.2972 241590.9683 64178.7302 116779.8625 186513.1563 36867.5748 98834.6318 162872.7586 207488.2628 101960.1450 88421.0438 196035.3137 60234.4103 22473.1424 210440.4211 49186.0231 84177.3832 288924.9882 43957.0027 27697.8541 22301.2167 87465.8866 52114.1615 101550.7356 103927.4456 9073.3567 45798.1727 Neg_L-Tyrosine_181.0737_7.698_ExRate0 1761218.3890 1617187.0250 2505791.8670 367311.7118 3580752.5070 1647740.9160 31790.6491 20579.3135 688088.8348 1317253.5430 1654864.1040 23532.4673 8215666.2380 897080.6236 637533.2220 69990.9720 981663.2893 2326500.6660 2119487.8220 1163064.2400 1918669.9060 910470.8206 12577.5362 1465397.2190 738255.3165 990936.5325 22662.9832 15214.0088 32796.6908 1263478.7010 1108339.8700 1373326.0270 30381.7400 16852.0135 701289.7992 1162556.3700 1200214.3370 23036.8236 808842.5952 5172915.1830 8343417.7110 12788.3754 1496520.2240 3153760.8260 5015004.5840 940909.6950 4417970.6440 8453936.7760 4307582.9370 2901991.9500 35122.9158 11256.4736 1804077.3090 4058319.9160 1591608.7340 500244.5113 5789662.1920 1133620.3890 2521089.5830 10108705.5200 36588.2834 30460.0651 42142.4915 1061129.8960 706965.9454 678394.9151 2089778.7060 1563093.5220 3041130.1840 3120139.4430 822036.5473 1000169.5410 Neg_L-Tyrosine_181.0737_7.698_ExRate1 17200.7391 20219.0972 Neg_[N-Acetylglutamic acid_[M-H]-_RFMMMVDNIPUKGG-YFKPBYRVSA-N]_189.0634_7.765_ExRate0 59921.4538 414112.4262 358265.6226 404686.7083 260886.3820 303207.4886 481092.1362 982441.8395 2377476.2590 2714165.3220 91261.4230 508889.2363 70453.1505 1279710.0530 1289059.6670 2692562.9710 101452.1484 62229.1293 57728.6478 398461.4641 163874.4959 134308.0417 283015.8164 410037.0840 1602243.3880 1102231.8540 168524.4163 216347.6235 202890.2620 987916.3737 1613150.3040 1842841.7610 Neg_N-Acetylleucine; [M-H]-; HCD (NCE 20-30-40%)_173.105_2.095_ExRate0 181515.2309 499787.5594 199562.3274 987243.5917 1370058.0560 1559412.6870 584777.7449 89282.2183 175396.2904 225458.3190 1998493.5540 1116884.3380 401924.7816 258544.7887 575417.7772 1139515.9700 1369713.1310 1640423.1380 130872.2674 372846.9976 219591.5373 1188000.8560 840853.6685 871248.7747 331656.1776 735724.3907 77795.2768 941006.5569 1825303.4860 1738155.9340 293563.8037 982168.8138 1391886.8460 873457.2274 139274.3679 235093.5671 310162.9294 728672.8595 854878.7758 522583.7758 414176.2718 488681.3009 315313.3165 1526185.5930 1491373.8790 1471758.2740 271178.0334 384050.2120 1468791.0150 593288.5585 814089.6754 1034702.6240 270590.9218 178060.7315 399214.5522 690006.1337 2050445.0530 1537874.7940 658062.1995 2036231.5050 946223.5976 605536.3993 970072.6382 1113362.5060 101202.2048 260196.6853 910842.7254 2660866.2000 205802.8209 524157.3163 3206918.1180 501102.5038 653026.7365 465519.0637 2763247.1780 3110458.7110 486149.2531 374610.5704 213505.8506 1165735.0990 965570.2003 2362206.4980 378984.2863 169013.5660 835308.3938 1563381.2840 1358842.3370 875252.1732 448867.2883 681918.9925 1729000.4120 1085179.9310 1428584.5030 339277.6463 506716.6804 442172.5567 1540992.5420 883544.5169 1741901.6620 565038.2085 40048.9679 1779149.2560 910535.9116 910096.4160 Neg_N-Acetylleucine; [M-H]-; HCD (NCE 20-30-40%)_173.105_2.095_ExRate1 3.1175 Neg_N-Acetylleucine; [M-H]-; HCD (NCE 20-30-40%)_173.105_2.095_ExRate2 25045.9796 1142912.8310 335362.4679 169672.0790 12617.3923 13298.0237 457943.7377 237016.2822 283093.8022 13223.8579 27843.9798 47581.0369 144783.7973 394702.6326 668171.0976 1952953.3680 77792.2430 40195.8598 64428.2175 Neg_N-Acetyl-L-methionine_191.0614_3.162_ExRate0 3236041.4610 3251321.9080 4305013.7420 367250.4860 5719115.3640 2747656.5020 177476.0716 67075.2830 149284.6672 2223979.8770 3244048.8960 2758709.0200 57575.4815 9245425.0780 1864710.2680 1431105.8610 458169.8886 2533050.4440 5844762.0850 4709336.2610 2493946.1770 3428909.2960 1396221.4080 17921.4849 14906.4518 3139077.9290 1312516.8530 1830290.6740 291749.8397 252587.2996 244100.7895 3000202.5560 4262082.2850 4113921.3630 97982.9954 173432.6370 37042.3697 2327759.7230 3043062.9350 3173358.5830 123634.0552 124411.6035 184979.6089 3590139.2420 10674089.1100 14181738.9800 2746827.2660 4510382.2480 6710547.7980 1271398.9820 4744007.0030 12099001.2700 6310796.7640 4642264.2030 99781.7610 81102.8822 3259363.3570 6179751.3070 15762.5939 24508.2734 2970401.0590 1097078.2830 9567881.4700 28734.0288 1877616.3160 4518443.4670 12993567.4100 322129.1797 246542.3023 196848.0078 3589175.5550 2695776.0030 2722971.0990 72942.1908 4526560.0120 3011087.2070 4332094.7300 161620.0183 7623696.1860 3015034.5980 3448086.2870 Neg_N-Acetyl-L-methionine_191.0614_3.162_ExRate1 30.7553 17.6929 10.0876 20.4651 6980.6127 46.9471 762.9604 5883.6418 41.5455 30.9561 4.5337 21.2201 50427.0915 25076.1972 Neg_N-Acetyl-L-methionine_191.0614_3.162_ExRate2 90750.5041 52206.9735 132093.0859 2133547.9830 1046005.1750 29765.8225 111878.9219 60386.9128 1387351.2640 605265.1213 514021.7446 138528.1450 161491.4927 144415.9571 1775015.4670 1280515.7570 1439904.3160 232487.8812 184801.7440 119908.3359 887952.3349 837756.8225 751553.4901 124581.9707 122589.3447 91343.0764 1350171.1410 1933386.3870 4966680.8940 13377.6617 62614.6587 101826.0470 1522588.5670 1212423.2430 1198018.6690 Neg_N-Acetylvaline_159.0893_2.433_ExRate0 12688144.9200 5624773.8520 8166508.2700 5380255.6080 115.1783 3504540.8990 155.9970 57.7147 9486874.1060 5526725.4940 84.2549 48.6683 7278128.5290 2503340.5970 108.7813 5345990.9890 2057998.9370 8270936.7390 3314534.5510 3715166.5370 261.1324 4913489.5670 149.6770 2740449.3000 7419451.1700 4832934.3760 6532060.2040 4883916.4950 5043314.6580 4814389.2690 52.4197 4494978.6570 6368336.1440 4657082.7450 3155402.6220 2165128.8490 4572898.6490 131.0257 3609308.7870 3773572.2680 3075549.6290 6798573.5570 6477962.3610 5998550.5430 3190542.5690 4763303.2200 6733187.3110 12414588.6400 8795015.9290 6810879.9740 6758335.9240 8027723.8310 4010917.5350 6755192.6690 4582728.0050 11.1218 48.2483 4575109.1350 23720604.5500 10224143.0200 4009897.3760 2117050.9400 45.8055 4716322.2490 13819545.0300 110.4383 6585483.0100 11525223.6800 6455169.0780 4608797.0710 2114351.3910 5791263.7360 5424394.7120 10692413.2300 6121804.4310 2797120.6800 2905094.7250 104.9636 6790020.1410 283.6798 4745126.9270 9076698.1730 9757820.5050 9722090.6750 8395887.9470 10528309.7200 6447492.9000 4363378.4740 Neg_N-Acetylvaline_159.0893_2.433_ExRate1 19025.4143 345111.8935 467418.1685 172932.1577 252455.1745 145826.1689 354704.1364 325944.3344 131912.8369 187388.6575 782438.2711 448481.2881 78969.7627 152083.3911 157066.7103 224637.3773 52935.7092 175980.1769 392596.0530 56786.4423 184428.5606 241975.9754 76563.5451 41286.3805 34156.3261 33324.6172 144567.7668 181654.6940 77392.2507 137248.3622 189489.6627 195210.5759 330909.4300 102712.6379 112078.6425 91286.7201 63672.2772 231558.0593 314505.3259 849997.7331 139740.2216 123496.0931 235611.2876 259278.5603 Neg_N-Acetylvaline_159.0893_2.433_ExRate2 901641.8630 236596.1025 36919.8702 394059.5814 166402.1267 230781.7828 160168.0719 13721.8283 394455.4244 576720.4090 2041398.6640 6376.9450 Neg_Ornithine_132.0896_9.477_ExRate0 103005865.1000 102497841.2000 169883658.3000 86756398.0400 157692972.0000 93620228.2600 624521.7135 69884698.2400 78930770.0300 85669479.9300 667453.2772 140690002.5000 60637029.2600 48695154.9000 275719.8322 30725554.5900 69700.0105 74417313.1800 112281431.1000 137169545.2000 468527.3508 676071.9214 521413.4228 83442541.2700 128859194.1000 59873264.3100 648934.5632 869262.5002 833107.4832 73520485.4300 28231796.3600 39507080.5200 1026439.3820 159278.0938 350465.2044 53976251.2700 53083382.7200 65652593.2900 616371.1911 491018.4519 25227201.1600 48777729.9800 38179799.1700 36563138.2300 100923382.3000 152185439.0000 127288624.8000 143882400.6000 151470827.1000 93996294.0200 176747208.4000 335230613.7000 135561010.6000 198407112.5000 109073467.0000 288019184.6000 86490578.0000 47974830.4100 267136365.2000 92058.5600 73003177.6500 132442300.2000 158550101.3000 19968989.9100 359894.7314 432136.3956 91427445.7400 53281692.0200 56600758.3200 83504.7401 128192121.5000 83450166.7100 113120873.1000 384999.8966 123797.9469 156345.9670 154138268.5000 49440900.9100 66087088.1400 Neg_Ornithine_132.0896_9.477_ExRate1 1299990.5920 88046.6296 544477.9039 237402.7133 Neg_Ornithine_132.0896_9.477_ExRate2 20324.2191 38923.9847 63988.1623 58606.1627 27088.6465 Neg_Orotic acid_156.0169_7.419_ExRate0 103278.6960 31399.0044 47175.8911 76601.2618 208052.4913 23195.0236 69537.8887 220825.8014 277836.3308 29198.3631 97862.1616 37731.3394 154573.5495 110422.4724 186491.5172 46271.1716 148480.2671 89754.3489 143536.1279 1236586.9970 1585075.0550 86813.1280 90428.3073 266170.6443 96388.0773 43008.9771 162974.7271 146517.0036 108432.2279 145854.0565 494200.2117 47305.5197 257264.0368 Neg_Orotic acid_156.0169_7.419_ExRate1 3.4081 2.4792 3.8502 Neg_Orotic acid_156.0169_7.419_ExRate2 164491.9336 67802.3871 222381.0568 131575.9041 49323.3764 79647.4153 62721.5697 60002.9227 76597.7001 237348.4130 907446.3621 211968.4955 99968.2105 125621.3101 Neg_[Pantothenic acid_[M-H]-_GHOKWGTUZJEAQD-ZETCQYMHSA-N]_219.1104_3.495_ExRate0 1705220.8450 2156430.2880 1226828.0600 425950.5133 503273.7691 229440.0812 1136890.2580 1710221.6670 928955.2928 236791.4716 1724993.2090 66045.4802 452527.8384 1227073.1150 920356.6304 43097.1553 1227857.8380 639491.5738 363355.8157 326509.3248 309995.8854 210370.8696 191218.9602 278185.3616 151922.4128 175199.7028 48330.1464 210797.0831 231596.3963 Neg_Pimelic acid_160.0734_1.786_ExRate0 878430.6113 768499.5509 711534.7842 835813.6521 733733.3313 1145932.9730 739193.9577 701396.6062 610747.0570 554053.2613 586438.0975 643271.4781 661012.0569 636345.9739 601603.1033 264077.6664 444338.8296 579326.5835 845380.7285 2015142.3280 776741.0620 485395.9457 700616.1018 514406.6227 763181.0324 947651.0543 615535.9568 1097099.1310 1066176.2510 854427.6088 1074325.8980 1413887.0380 641995.5663 798330.7639 968980.7406 603312.5718 607527.4404 1111296.1120 920062.3756 406505.2426 682802.8938 674122.9029 676292.6588 664628.8195 646589.8639 336961.9447 689961.0095 595772.7176 936832.3363 891398.0857 894308.5470 513777.1720 388442.8163 489903.6718 758807.7749 672206.1926 713335.1531 825029.5959 774874.6642 782204.8456 740325.5708 741495.5369 865052.3306 457989.6247 774597.3154 419424.4179 695912.4172 499730.7656 847637.9055 672278.6968 702155.3665 971781.2308 686257.8256 861478.8403 697550.3752 733530.9556 824573.4162 707804.2741 641076.8990 1000629.7470 688807.8066 934825.0222 867317.3098 714097.2181 795899.0621 960336.0944 619895.1592 540586.9797 578543.7334 614750.5868 834378.7357 897242.6985 623103.3220 619917.5516 648411.3725 511456.8041 486356.0197 248855.6684 783069.4137 708207.9582 496303.8777 453577.5073 335223.0918 466492.5008 676822.2462 703870.4920 982292.4330 828727.4092 695137.5037 698373.9836 Neg_Suberic acid_174.089_1.606_ExRate0 784045.5231 359393.5951 785067.6345 933306.7256 966200.1010 1616506.7300 550808.4675 616593.3460 725202.5300 450229.9626 752962.9901 492173.0475 453049.1054 1248953.9780 689195.9184 664501.8932 508805.8567 536248.6187 1448221.9710 3447097.2180 1052194.7400 804481.6686 1112673.5620 748530.3398 524668.0036 1227698.8800 752609.1472 1523948.8010 670115.7322 707266.1893 1237441.1610 1087432.9240 883387.8653 1705772.2990 1264492.4450 1170599.7710 697192.8879 859965.8070 661615.7391 1314138.6040 1108014.1710 1164019.0190 982339.4195 858884.0647 1047070.6360 1123243.3680 770688.2430 671223.8624 1317958.0320 971661.0348 779120.6022 613510.1491 343019.6001 561096.8288 1196039.8400 903700.0950 804091.9403 592024.2276 1283596.1020 1076578.0160 1254512.4290 906089.9588 1532053.1060 1482544.7770 1314688.3130 1090236.3790 1160774.9410 909769.6013 1185794.1470 756727.3601 884508.2527 664826.8430 791479.9167 921098.3759 952853.6064 1264459.8330 961361.2837 1159900.1090 923335.8240 1327223.1880 850532.7574 1152577.6720 1319208.2870 962833.5276 1267701.2480 1684445.7300 783089.3557 448252.9678 354828.9806 756252.1122 1491006.3030 1252820.3230 719985.3096 712213.9624 676686.6481 1041144.9440 598760.5838 1017763.4110 643664.5892 832993.1243 1015363.9400 912207.1852 713631.6706 567778.5035 476114.4376 925927.3324 1400557.5930 1283164.5570 1031690.0030 1118787.2760 Neg_Thymidine_242.0901_2.694_ExRate0 19647.5208 69863.6203 1549289.7680 1425408.0360 1354618.5140 392241.2201 245137.7368 391704.8748 228626.2563 239102.4891 1536098.5390 1525371.4620 1172991.0050 670468.4528 652893.1417 509069.7174 12261.3663 238826.9158 8992.9714 821747.3763 2914713.0470 1983646.6630 207390.5762 155477.6372 77190.0708 1741166.1070 1615191.1920 783519.1973 352413.8955 415974.0125 445631.0643 153549.3624 129429.5729 90872.5453 1645183.3220 2288222.2220 2266578.6530 25221.3176 15207.4659 990961.7856 1059407.4020 1263980.7170 88458.3726 26776.1110 17798.6237 2460697.6300 5969359.5780 6534642.6290 94229.1448 37045.9713 330976.4661 244070.2158 1064103.8840 108650.5522 330169.0441 234852.4467 515553.5157 60085.5172 52157.0996 49891.4175 675320.9883 321431.7447 834870.8086 Neg_Thymidine_242.0901_2.694_ExRate1 0.1716 59.9527 49779.4276 38686.1443 15.8225 76892.3077 93353.0809 75053.6475 12.5396 11.3173 33265.5580 18114.3006 34971.6577 37798.7666 81.0432 123.0358 15252.7665 Neg_Thymidine_242.0901_2.694_ExRate2 136113.6984 75796.8545 1194851.0130 758520.4767 20004.0309 978592.8080 849769.2667 649470.2945 15853.5801 14308.2648 739110.5094 710840.9361 854211.6802 16826.7367 28033.1772 826128.9469 914875.5139 1043876.5770 102461.1447 155551.4625 608410.4728 190659.0859 134352.7107 164004.9998 Neg_Thymidine_242.0901_2.694_ExRate3 7144.0873 245570.0838 162715.9690 155783.3858 107064.6570 105871.3428 4.0008 65150.0158 71901.7353 76417.0637 6867.1490 39293.6219 38415.9503 68489.2522 3.3952 Neg_Thymidine_242.0901_2.694_ExRate4 53768.8700 27091.0283 706364.4244 517871.9661 319265.5873 279985.1989 206854.6310 11285.8136 461165.8716 412481.9199 504519.1600 192779.0056 300215.0964 351462.1090 48662.3461 152821.3340 446226.4005 45534.0945 9577.4335 Neg_Thymidine_242.0901_2.694_ExRate5 137249.7377 132720.8153 9336.9065 13426.8292 28952.3072 Neg_Thymidine_242.0901_2.694_ExRate6 48146.1575 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate0 482968.6416 512955.7421 205086.3305 124436.5397 856530.1317 1432869.8480 1074430.6820 0.0079 90095.7622 71426.2229 228972.8936 1351754.0250 1182534.6610 1071014.7670 588850.4386 299477.9839 462466.0061 434290.6733 1765104.6960 2458050.3320 2132379.2470 264933.4313 233532.6267 233718.2249 220067.7892 2302006.2220 545049.5799 841405.4884 85409.0520 76091.5439 138272.4668 198783.1996 177441.0593 172280.9998 262586.2956 1622142.5570 1443931.8150 2120876.9820 14972.2433 16751.3935 966714.8798 1367437.3330 1297022.8990 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate1 0.7880 29046.0961 14280.4820 33949.6065 16763.3991 30486.8889 18.4768 53.4316 34.2527 76.3954 64.1051 68.5891 44.5232 50.6555 229.5181 0.0006 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate10 32510.4595 71847.7312 243912.2446 185900.1818 29110.4046 26485.1550 105849.0862 91475.4781 100083.5435 128225.8503 215096.4070 255490.5449 54945.6867 41880.8218 42989.1786 65234.7024 46516.5244 59152.6066 374561.2279 182568.5352 124632.1425 19200.1001 62559.4182 35493.6978 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate11 8710.9378 25660.4827 32027.3043 6940.8810 12969.2674 4581.3112 14905.4354 25008.6787 32644.0458 2699.5277 3036.4960 28728.8886 23213.3011 4660.0698 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate12 11350.0673 46778.6636 24961.1383 32552.1272 34465.7202 35162.9499 10156.5241 34139.9163 35640.0715 12283.8314 6863.1727 22304.6453 14090.5569 17786.8900 95049.0991 48646.1753 33634.1369 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate13 2444.2292 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate2 30456.3740 34835.8555 360580.3946 270997.8889 63930.9906 62936.6442 85179.3686 4395.3646 14.0620 619029.2695 507038.6333 469241.7145 48.5995 109982.7226 114239.2167 83446.0308 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate4 15.6417 65083.1425 154628.8367 80639.5353 60654.6124 515114.3424 392731.4954 185549.2742 244330.9636 307388.3774 37535.8080 57755.9142 11499.2007 615406.6217 438707.5325 323254.8802 16.4898 11.5594 76105.1077 17192.3835 23160.4796 11.9977 214396.1938 279415.6477 174689.7488 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate5 23295.5176 55169.3366 39619.4940 15578.6399 118281.1013 109742.8777 62939.5956 71368.5892 95374.8585 11496.1277 6659.7123 38294.3244 43613.4767 43890.7686 25736.6470 6379.4238 38987.9401 50494.6001 26444.5361 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate6 19804.7607 138194.8125 320638.6470 226513.7494 47198.7343 358780.9014 310733.3401 42917.9608 52140.0745 41425.6295 349483.9243 435062.4701 648781.9378 108125.1892 100630.9343 60053.2459 235137.4575 185531.4162 109363.3562 20920.7213 27.2009 13529.9455 308018.3303 121150.4797 105478.0389 14832.9822 213702.4228 350267.1485 205164.2430 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate7 40320.9774 106415.9372 72343.6341 77146.0261 78111.0607 11296.5264 17177.4758 15739.2946 79770.4550 123402.9339 131046.9252 15861.6212 17832.0510 4945.2565 21130.0507 17020.1739 12784.0999 52844.9917 33526.9216 26989.8025 24867.3237 40141.9353 18762.6168 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate8 48830.1510 147079.0719 416769.3631 312499.9701 13371.7371 145078.4875 138410.1641 92821.1556 116096.4674 111378.5190 319649.1983 474984.5292 590322.7410 124430.2018 94663.5920 78817.5770 70205.0419 46449.8222 20554.6855 51679.1914 48980.5741 55318.4079 534130.7021 247131.3402 217899.4946 22386.8039 115253.5999 214674.4664 135654.8303 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate9 38816.6290 105930.9426 79660.4994 14299.9245 20157.5383 17920.1564 19502.8014 11206.1336 53381.9076 89722.9700 106926.0618 17678.3732 8908.5527 6918.9310 5914.4731 69588.8191 44141.8705 32030.6046 8480.8510 9305.9061 4193.0015 Neg_Uracil_112.0271_2.425_ExRate0 3615602.9440 6610281.4940 231012797.7000 218435699.2000 260035604.5000 5184240.8570 1718401.9240 4886248.4170 53684272.6000 385766641.5000 266730862.3000 10218065.2000 6401814.9410 12028521.8500 155042755.9000 194072290.0000 196014166.2000 4025013.1930 7474725.4340 4407393.1320 632993426.7000 161207188.8000 125103589.3000 2032187.1140 40290140.6600 3429941.9160 171856693.9000 269895881.7000 322409319.1000 6629400.4310 4843059.5990 3481475.6010 186765325.7000 257074319.1000 139190424.2000 3912243.3550 6165463.4260 5758416.2960 263017764.5000 155693668.6000 163997401.3000 15136048.1700 14618508.0600 15141901.5900 178736185.3000 197946932.6000 236179415.6000 7499470.0040 14744495.7000 7476549.5830 138173763.6000 182078980.1000 185653315.2000 2720527.2540 6029772.5480 9091812.1340 150640164.0000 359908936.8000 617006152.5000 2546526.6610 11532508.6900 271101167.8000 368417736.0000 5813695.2990 4251191.7480 673175292.4000 166411863.1000 6386272.6020 5098442.9980 553558056.3000 729146344.3000 9862523.1990 4528461.0880 487952806.0000 508746677.2000 13471457.1300 11055746.1900 344213141.8000 518964715.3000 7707671.3350 10315681.0300 4868327.0580 261737108.7000 102217461.4000 547301887.0000 6132125.6320 4232487.2800 2083065.5710 188961031.5000 386964076.8000 713121724.4000 16594385.1200 13872430.9900 20248262.7300 200693027.7000 129957707.9000 152256324.4000 3291690.1770 5367144.1530 10973423.4700 347687918.3000 221244698.1000 328771069.6000 6096951.4850 3324376.3250 3373729.4810 470821106.9000 134396964.9000 200084455.8000 Neg_Uracil_112.0271_2.425_ExRate2 120698.4311 115636.1704 120485.5070 230802.1970 169078.7230 68805.9487 44376.2310 52946.7300 438887.9062 103071.9007 64189.2008 118952.1677 137059.9500 93412.8388 132277.3519 83969.0886 177579.6597 129493.0976 105950.3923 92114.3820 101161.9491 130610.0578 84595.9163 76399.7404 110488.5061 86173.0282 207928.7035 334699.7732 122385.3726 202780.9103 400124.4344 41057.3660 297324.1295 393813.9000 225532.0367 329327.9221 131588.6514 304791.1627 123923.5320 49815.5481 268298.7426 109073.5034 267260.3561 493101.0724 112350.9909 60246.4578 61735.3443 168057.0551 113926.6118 240829.1889 235355.2058 61524.4110 83089.0827 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 Neg_2-Hydroxy-4-methylpentanoic acid_[M-H]-_LVRFTAZAXQPQHI-UHFFFAOYSA-N_132.0785_1.854_ExRate0 Neg_2-Hydroxy-4-methylpentanoic acid_[M-H]-_LVRFTAZAXQPQHI-UHFFFAOYSA-N_132.0785_1.854_ExRate1 Neg_2-Hydroxy-4-methylpentanoic acid_[M-H]-_LVRFTAZAXQPQHI-UHFFFAOYSA-N_132.0785_1.854_ExRate2 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate0 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate2 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate3 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate4 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate5 Neg_3-Phenyllactic acid_166.0628_2.249_ExRate6 Neg_5-Aminovaleric acid_117.0787_7.79_ExRate0 Neg_5-Aminovaleric acid_117.0787_7.79_ExRate1 Neg_5-Aminovaleric acid_117.0787_7.79_ExRate2 Neg_Azelaic acid_188.1046_1.448_ExRate0 Neg_Azelaic acid_188.1046_1.448_ExRate1 Neg_Citraconic acid_130.0265_1.682_ExRate0 Neg_Citraconic acid_130.0265_1.682_ExRate2 Neg_Citraconic acid_130.0265_1.682_ExRate3 Neg_Citraconic acid_130.0265_1.682_ExRate4 Neg_Citraconic acid_130.0265_1.682_ExRate5 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate0 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate1 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate2 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate3 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate4 Neg_D-Glucose 6-phosphate_260.0294_9.541_ExRate5 Neg_DL-Tryptophan_204.0896_6.867_ExRate0 Neg_DL-Tryptophan_204.0896_6.867_ExRate1 Neg_DL-Tryptophan_204.0896_6.867_ExRate2 Neg_Dodecyl sulfate_266.1549_1.118_ExRate0 Neg_Dodecyl sulfate_266.1549_1.118_ExRate1 Neg_Dodecyl sulfate_266.1549_1.118_ExRate2 Neg_Fumaric acid_116.0107_1.713_ExRate0 Neg_Fumaric acid_116.0107_1.713_ExRate1 Neg_Glutaric acid_132.0421_2.865_ExRate0 Neg_Guanine_151.0492_6.5_ExRate0 Neg_Isoleucine_131.0943_7.219_ExRate0 Neg_Isoleucine_131.0943_7.219_ExRate1 Neg_Isoleucine_131.0943_7.219_ExRate2 Neg_Isophthalic acid_166.0264_1.78_ExRate0 Neg_Isophthalic acid_166.0264_1.78_ExRate1 Neg_Isophthalic acid_166.0264_1.78_ExRate2 Neg_Isophthalic acid_166.0264_1.78_ExRate8 Neg_L-Cystine_240.0236_9.945_ExRate0 Neg_L-Cystine_240.0236_9.945_ExRate1 Neg_Leucine_131.0943_7.039_ExRate0 Neg_Leucine_131.0943_7.039_ExRate2 Neg_L-Histidine_155.0692_9.495_ExRate0 Neg_L-Histidine_155.0692_9.495_ExRate1 Neg_L-Histidine_155.0692_9.495_ExRate2 Neg_L-Phenylalanine_165.0787_6.898_ExRate0 Neg_L-Phenylalanine_165.0787_6.898_ExRate1 Neg_L-Phenylalanine_165.0787_6.898_ExRate2 Neg_L-Tyrosine_181.0737_7.698_ExRate0 Neg_L-Tyrosine_181.0737_7.698_ExRate1 Neg_[N-Acetylglutamic acid_[M-H]-_RFMMMVDNIPUKGG-YFKPBYRVSA-N]_189.0634_7.765_ExRate0 Neg_N-Acetylleucine; [M-H]-; HCD (NCE 20-30-40%)_173.105_2.095_ExRate0 Neg_N-Acetylleucine; [M-H]-; HCD (NCE 20-30-40%)_173.105_2.095_ExRate1 Neg_N-Acetylleucine; [M-H]-; HCD (NCE 20-30-40%)_173.105_2.095_ExRate2 Neg_N-Acetyl-L-methionine_191.0614_3.162_ExRate0 Neg_N-Acetyl-L-methionine_191.0614_3.162_ExRate1 Neg_N-Acetyl-L-methionine_191.0614_3.162_ExRate2 Neg_N-Acetylvaline_159.0893_2.433_ExRate0 Neg_N-Acetylvaline_159.0893_2.433_ExRate1 Neg_N-Acetylvaline_159.0893_2.433_ExRate2 Neg_Ornithine_132.0896_9.477_ExRate0 Neg_Ornithine_132.0896_9.477_ExRate1 Neg_Ornithine_132.0896_9.477_ExRate2 Neg_Orotic acid_156.0169_7.419_ExRate0 Neg_Orotic acid_156.0169_7.419_ExRate1 Neg_Orotic acid_156.0169_7.419_ExRate2 Neg_[Pantothenic acid_[M-H]-_GHOKWGTUZJEAQD-ZETCQYMHSA-N]_219.1104_3.495_ExRate0 Neg_Pimelic acid_160.0734_1.786_ExRate0 Neg_Suberic acid_174.089_1.606_ExRate0 Neg_Thymidine_242.0901_2.694_ExRate0 Neg_Thymidine_242.0901_2.694_ExRate1 Neg_Thymidine_242.0901_2.694_ExRate2 Neg_Thymidine_242.0901_2.694_ExRate3 Neg_Thymidine_242.0901_2.694_ExRate4 Neg_Thymidine_242.0901_2.694_ExRate5 Neg_Thymidine_242.0901_2.694_ExRate6 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate0 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate1 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate10 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate11 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate12 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate13 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate2 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate4 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate5 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate6 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate7 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate8 Neg_UDP-N-acetylglucosamine_607.0818_9.94_ExRate9 Neg_Uracil_112.0271_2.425_ExRate0 Neg_Uracil_112.0271_2.425_ExRate2 METABOLITES_END #END