#METABOLOMICS WORKBENCH FernandezGarcia_M_20220701_052027 DATATRACK_ID:3325 STUDY_ID:ST002285 ANALYSIS_ID:AN003737 PROJECT_ID:PR001465 VERSION 1 CREATED_ON July 6, 2022, 9:33 pm #PROJECT PR:PROJECT_TITLE Metabolomics of the Leishmania donovani PR:PROJECT_SUMMARY The project aims to measure targeted and non-targeted metabolite data of PR:PROJECT_SUMMARY intracellular extracts of uninfected and Leishmania-donovani infected PR:PROJECT_SUMMARY macrophages at 0, 12, 36 and 72 hours post infection using a multiplatform mass PR:PROJECT_SUMMARY spectrometry approach combining CE-TOF/MS (polar metabolites), LC-QTOF/MS PR:PROJECT_SUMMARY (non-polar metabolites) and LC-QqQ/MS (polar metabolites) to characterize the PR:PROJECT_SUMMARY dynamics of metabolic alterations ocurring in the human macrophage upon L. PR:PROJECT_SUMMARY donovani infection. PR:INSTITUTE CEU San Pablo University PR:DEPARTMENT Chemistry and Biochemistry PR:LABORATORY Centre for Metabolomics and Bioanalysis (CEMBIO) PR:LAST_NAME Fernandez PR:FIRST_NAME Miguel PR:ADDRESS Universidad CEU San Pablo, Campus de Montepríncipe, Alcorcón, Madrid, 28925, PR:ADDRESS Spain PR:EMAIL mig.fernandez.ce@ceindo.ceu.es PR:PHONE 690090778 #STUDY ST:STUDY_TITLE Multiplatform mass spectrometry-based analysis of Leishmania donovani infected ST:STUDY_TITLE macrophages at different time points after infection ST:STUDY_TYPE Mutiplatform mass spectrometry-based metabolomics, time course experiment ST:STUDY_SUMMARY The project aims to measure targeted and non-targeted metabolite data of ST:STUDY_SUMMARY intracellular extracts of uninfected and Leishmania-donovani infected ST:STUDY_SUMMARY macrophages at 0, 12, 36 and 72 hours post infection using a multiplatform mass ST:STUDY_SUMMARY spectrometry approach combining CE-TOF/MS (polar metabolites), LC-QTOF/MS ST:STUDY_SUMMARY (non-polar metabolites) and LC-QqQ/MS (polar metabolites) to characterize the ST:STUDY_SUMMARY dynamics of metabolic alterations ocurring in the human macrophage upon L. ST:STUDY_SUMMARY donovani infection. ST:INSTITUTE Universidad CEU San Pablo ST:DEPARTMENT Chemistry and Biochemistry ST:LABORATORY Centre for Metabolomics and Bioanalysis (CEMBIO) ST:LAST_NAME Fernández García ST:FIRST_NAME Miguel ST:ADDRESS Centro de Metabolómica y Bioanálisis (CEMBIO), Facultad de Farmacia, ST:ADDRESS Universidad San Pablo-CEU, CEU Universities, Urbanización Montepríncipe, 28660 ST:ADDRESS Boadilla del Monte. España ST:EMAIL mig.fernandez.ce@ceindo.ceu.es ST:PHONE +0034690090778 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens + Leishmania donovani SU:TAXONOMY_ID 9606 and 5661 SU:GENOTYPE_STRAIN Human: PBMCs from 7 human donors. L. donovani: MHOM/IN/82/Patra1 and SU:GENOTYPE_STRAIN MHOM/ET/1967/Hu3 #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS 1 IL02_U_0_CETOF Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_0_CETOF.mzML SUBJECT_SAMPLE_FACTORS 2 IL03_U_0_CETOF Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_0_CETOF.mzML SUBJECT_SAMPLE_FACTORS 3 IL04_U_0_CETOF Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_0_CETOF.mzML SUBJECT_SAMPLE_FACTORS 4 IL05_U_0_CETOF Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_0_CETOF.mzML SUBJECT_SAMPLE_FACTORS 5 IL06_U_0_CETOF Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_0_CETOF.mzML SUBJECT_SAMPLE_FACTORS 6 IL07_U_0_CETOF Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_0_CETOF.mzML SUBJECT_SAMPLE_FACTORS 7 IL01_U_12_CETOF Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL01_U_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 8 IL02_U_12_CETOF Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 9 IL03_U_12_CETOF Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 10 IL04_U_12_CETOF Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 11 IL05_U_12_CETOF Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 12 IL06_U_12_CETOF Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 13 IL07_U_12_CETOF Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 14 IL02_U_36_CETOF Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 15 IL03_U_36_CETOF Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 16 IL04_U_36_CETOF Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 17 IL05_U_36_CETOF Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 18 IL06_U_36_CETOF Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 19 IL07_U_36_CETOF Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 20 IL02_U_72_CETOF Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 21 IL03_U_72_CETOF Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 22 IL04_U_72_CETOF Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 23 IL05_U_72_CETOF Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 24 IL06_U_72_CETOF Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 25 IL07_U_72_CETOF Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 26 IL01_1_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL01_1_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 27 IL02_1_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 28 IL03_1_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL03_1_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 29 IL04_1_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 30 IL05_1_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 31 IL06_1_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 32 IL07_1_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 33 IL02_1_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 34 IL04_1_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 35 IL05_1_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 36 IL06_1_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 37 IL07_1_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 38 IL02_1_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 39 IL03_1_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL03_1_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 40 IL04_1_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 41 IL05_1_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 42 IL06_1_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 43 IL07_1_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 44 IL01_2_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL01_2_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 45 IL02_2_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 46 IL03_2_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 47 IL04_2_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 48 IL05_2_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 49 IL06_2_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 50 IL07_2_12_CETOF Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_12_CETOF.mzML SUBJECT_SAMPLE_FACTORS 51 IL02_2_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 52 IL03_2_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 53 IL04_2_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 54 IL05_2_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 55 IL06_2_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 56 IL07_2_36_CETOF Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_36_CETOF.mzML SUBJECT_SAMPLE_FACTORS 57 IL02_2_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 58 IL03_2_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 59 IL04_2_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 60 IL05_2_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 61 IL06_2_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 62 IL07_2_72_CETOF Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_72_CETOF.mzML SUBJECT_SAMPLE_FACTORS 1 IL02_U_0_LCQTOFpos Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_0_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 2 IL03_U_0_LCQTOFpos Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_0_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 3 IL04_U_0_LCQTOFpos Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_0_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 4 IL05_U_0_LCQTOFpos Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_0_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 5 IL06_U_0_LCQTOFpos Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_0_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 6 IL07_U_0_LCQTOFpos Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_0_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 7 IL01_U_12_LCQTOFpos Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL01_U_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 8 IL02_U_12_LCQTOFpos Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 9 IL03_U_12_LCQTOFpos Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 10 IL04_U_12_LCQTOFpos Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 11 IL05_U_12_LCQTOFpos Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 12 IL06_U_12_LCQTOFpos Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 13 IL07_U_12_LCQTOFpos Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 14 IL02_U_36_LCQTOFpos Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 15 IL03_U_36_LCQTOFpos Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 16 IL04_U_36_LCQTOFpos Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 17 IL05_U_36_LCQTOFpos Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 18 IL06_U_36_LCQTOFpos Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 19 IL07_U_36_LCQTOFpos Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 20 IL02_U_72_LCQTOFpos Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 21 IL03_U_72_LCQTOFpos Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 22 IL04_U_72_LCQTOFpos Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 23 IL05_U_72_LCQTOFpos Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 24 IL06_U_72_LCQTOFpos Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 25 IL07_U_72_LCQTOFpos Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 26 IL01_1_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL01_1_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 27 IL02_1_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 28 IL03_1_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL03_1_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 29 IL04_1_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 30 IL05_1_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 31 IL06_1_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 32 IL07_1_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 33 IL02_1_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 34 IL04_1_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 35 IL05_1_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 36 IL06_1_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 37 IL07_1_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 38 IL02_1_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 39 IL03_1_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL03_1_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 40 IL04_1_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 41 IL05_1_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 42 IL06_1_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 43 IL07_1_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 44 IL01_2_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL01_2_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 45 IL02_2_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 46 IL03_2_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 47 IL04_2_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 48 IL05_2_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 49 IL06_2_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 50 IL07_2_12_LCQTOFpos Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_12_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 51 IL02_2_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 52 IL03_2_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 53 IL04_2_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 54 IL05_2_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 55 IL06_2_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 56 IL07_2_36_LCQTOFpos Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_36_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 57 IL02_2_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 58 IL03_2_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 59 IL04_2_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 60 IL05_2_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 61 IL06_2_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 62 IL07_2_72_LCQTOFpos Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_72_LCQTOFpos.mzML SUBJECT_SAMPLE_FACTORS 1 IL02_U_0_LCQTOFneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_0_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 2 IL03_U_0_LCQTOFneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_0_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 3 IL04_U_0_LCQTOFneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_0_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 4 IL05_U_0_LCQTOFneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_0_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 5 IL06_U_0_LCQTOFneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_0_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 6 IL07_U_0_LCQTOFneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_0_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 7 IL01_U_12_LCQTOFneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL01_U_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 8 IL02_U_12_LCQTOFneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 9 IL03_U_12_LCQTOFneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 10 IL04_U_12_LCQTOFneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 11 IL05_U_12_LCQTOFneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 12 IL06_U_12_LCQTOFneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 13 IL07_U_12_LCQTOFneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 14 IL02_U_36_LCQTOFneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 15 IL03_U_36_LCQTOFneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 16 IL04_U_36_LCQTOFneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 17 IL05_U_36_LCQTOFneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 18 IL06_U_36_LCQTOFneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 19 IL07_U_36_LCQTOFneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 20 IL02_U_72_LCQTOFneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 21 IL03_U_72_LCQTOFneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 22 IL04_U_72_LCQTOFneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 23 IL05_U_72_LCQTOFneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 24 IL06_U_72_LCQTOFneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 25 IL07_U_72_LCQTOFneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 26 IL01_1_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL01_1_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 27 IL02_1_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 28 IL03_1_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL03_1_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 29 IL04_1_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 30 IL05_1_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 31 IL06_1_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 32 IL07_1_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 33 IL02_1_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 34 IL04_1_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 35 IL05_1_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 36 IL06_1_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 37 IL07_1_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 38 IL02_1_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 39 IL03_1_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL03_1_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 40 IL04_1_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 41 IL05_1_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 42 IL06_1_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 43 IL07_1_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 44 IL01_2_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL01_2_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 45 IL02_2_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 46 IL03_2_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 47 IL04_2_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 48 IL05_2_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 49 IL06_2_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 50 IL07_2_12_LCQTOFneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_12_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 51 IL02_2_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 52 IL03_2_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 53 IL04_2_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 54 IL05_2_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 55 IL06_2_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 56 IL07_2_36_LCQTOFneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_36_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 57 IL02_2_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 58 IL03_2_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 59 IL04_2_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 60 IL05_2_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 61 IL06_2_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 62 IL07_2_72_LCQTOFneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_72_LCQTOFneg.mzML SUBJECT_SAMPLE_FACTORS 1 IL02_U_0_LCQQQneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_0_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 2 IL03_U_0_LCQQQneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_0_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 3 IL04_U_0_LCQQQneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_0_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 4 IL05_U_0_LCQQQneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_0_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 5 IL06_U_0_LCQQQneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_0_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 6 IL07_U_0_LCQQQneg Infection (Factor):uninfected | Time (Factor):0 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_0_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 7 IL01_U_12_LCQQQneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL01_U_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 8 IL02_U_12_LCQQQneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 9 IL03_U_12_LCQQQneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 10 IL04_U_12_LCQQQneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 11 IL05_U_12_LCQQQneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 12 IL06_U_12_LCQQQneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 13 IL07_U_12_LCQQQneg Infection (Factor):uninfected | Time (Factor):12 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 14 IL02_U_36_LCQQQneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 15 IL03_U_36_LCQQQneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 16 IL04_U_36_LCQQQneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 17 IL05_U_36_LCQQQneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 18 IL06_U_36_LCQQQneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 19 IL07_U_36_LCQQQneg Infection (Factor):uninfected | Time (Factor):36 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 20 IL02_U_72_LCQQQneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL02_U_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 21 IL03_U_72_LCQQQneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL03_U_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 22 IL04_U_72_LCQQQneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL04_U_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 23 IL05_U_72_LCQQQneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL05_U_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 24 IL06_U_72_LCQQQneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL06_U_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 25 IL07_U_72_LCQQQneg Infection (Factor):uninfected | Time (Factor):72 Strain (Other)=NA; RAW_FILE_NAME=IL07_U_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 26 IL01_1_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL01_1_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 27 IL02_1_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 28 IL03_1_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL03_1_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 29 IL04_1_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 30 IL05_1_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 31 IL06_1_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 32 IL07_1_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 33 IL02_1_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 34 IL04_1_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 35 IL05_1_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 36 IL06_1_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 37 IL07_1_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 38 IL02_1_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL02_1_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 39 IL03_1_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL03_1_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 40 IL04_1_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL04_1_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 41 IL05_1_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL05_1_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 42 IL06_1_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL06_1_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 43 IL07_1_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/IN/82/Patra1; RAW_FILE_NAME=IL07_1_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 44 IL01_2_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL01_2_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 45 IL02_2_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 46 IL03_2_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 47 IL04_2_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 48 IL05_2_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 49 IL06_2_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 50 IL07_2_12_LCQQQneg Infection (Factor):infected | Time (Factor):12 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_12_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 51 IL02_2_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 53 IL04_2_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 54 IL05_2_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 55 IL06_2_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 56 IL07_2_36_LCQQQneg Infection (Factor):infected | Time (Factor):36 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_36_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 57 IL02_2_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL02_2_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 58 IL03_2_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL03_2_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 59 IL04_2_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL04_2_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 60 IL05_2_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL05_2_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 61 IL06_2_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL06_2_72_LCQQQneg.mzML SUBJECT_SAMPLE_FACTORS 62 IL07_2_72_LCQQQneg Infection (Factor):infected | Time (Factor):72 Strain (Other)=MHOM/ET/1967/Hu3; RAW_FILE_NAME=IL07_2_72_LCQQQneg.mzML #COLLECTION CO:COLLECTION_SUMMARY Cloned lines of Leishmania donovani (MHOM/IN/82/Patra1 and MHOM/ET/1967/Hu3) CO:COLLECTION_SUMMARY were maintained with weekly subpassages at 27 ºC in complete RPMI 1640 medium, CO:COLLECTION_SUMMARY supplemented with 10% heat-inactivated fetal bovine serum, 2 mM L-glutamine, 100 CO:COLLECTION_SUMMARY U/mL penicillin plus 100 mg/mL streptomycin and 20 mM CO:COLLECTION_SUMMARY 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) buffer. Only CO:COLLECTION_SUMMARY parasites under ten passages were used in the experimental work. Peripheral CO:COLLECTION_SUMMARY blood mononuclear cells (PBMCs) were enriched from blood from healthy volunteers CO:COLLECTION_SUMMARY using a density gradient with Histopaque 1077. The mononuclear phase was CO:COLLECTION_SUMMARY recovered and washed with PBS. Next, cells were labeled with magnetic CD14 CO:COLLECTION_SUMMARY MicroBeads and CD14+ monocytes were positively separated using an MS column. CO:COLLECTION_SUMMARY Human CD14+ monocytes were differentiated in macrophages using recombinant CO:COLLECTION_SUMMARY macrophage colony stimulating factor 1 (M-CSF). Briefly, monocytes were plated CO:COLLECTION_SUMMARY at 1·106 cells/mL with 20 ng/mL of M-CSF. Growth factor was renewed at day 4 CO:COLLECTION_SUMMARY post-differentiation. The macrophages were used 7 days after differentiation. CO:COLLECTION_SUMMARY Macrophages were infected with L. donovani promastigotes at a 1:10 ratio. After CO:COLLECTION_SUMMARY 4 hours of incubation, non-phagocytosed parasites were removed, and cells were CO:COLLECTION_SUMMARY recovered. Macrophages were left in culture for 12, 36 and 72 h for metabolomic CO:COLLECTION_SUMMARY analysis. Uninfected macrophages were used as a control. To isolate uninfected CO:COLLECTION_SUMMARY and L. donovani-infected human monocyte-derived macrophages for further CO:COLLECTION_SUMMARY metabolomic analyses, cells were recovered, washed with phosphate buffer saline CO:COLLECTION_SUMMARY (PBS) and transferred into a previously weighted Eppendorf. After centrifugation CO:COLLECTION_SUMMARY the supernatant was discarded, and the pellet was immediately frozen in liquid CO:COLLECTION_SUMMARY nitrogen and stored at -80 ºC. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Macrophages were infected with L. donovani promastigotes at a 1:10 ratio. After TR:TREATMENT_SUMMARY 4 hours of incubation, non-phagocytosed parasites were removed, and cells were TR:TREATMENT_SUMMARY recovered. Macrophages were left in culture for 12, 36 and 72 h for metabolomic TR:TREATMENT_SUMMARY analysis (HMDMLd+). Uninfected macrophages were used as a control (HMDMLd-). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY To enhance the metabolome coverage of the samples, a double extraction was SP:SAMPLEPREP_SUMMARY performed based on a previously described methodology 15. Briefly, 500 µL of SP:SAMPLEPREP_SUMMARY cold methanol were added to L. donovani-infected and uninfected macrophage SP:SAMPLEPREP_SUMMARY pellets. Subsequently, 170 mg of of 425-600 µm acid-washed glass beads SP:SAMPLEPREP_SUMMARY (Sigma-Aldrich, Steinheim, Germany) were added to each sample. Samples were SP:SAMPLEPREP_SUMMARY lysed using 4 subsequent cycles of bead-assisted lysis using a Tissuelyser® (t SP:SAMPLEPREP_SUMMARY = 10 min, f = 50 Hz) followed by cooling in an ice bath (t = 10 min). To ensure SP:SAMPLEPREP_SUMMARY a correct cellular lysis, the resulting cellular extracts were observed under SP:SAMPLEPREP_SUMMARY Giemsa staining before and after cell lysis. Once lysis was performed, samples SP:SAMPLEPREP_SUMMARY were kept under ice to ensure a correct extraction of the metabolites (t = 10 SP:SAMPLEPREP_SUMMARY min). After centrifugation (12,000 × g, T = 4 °C, t = 10 min), 100 µL of the SP:SAMPLEPREP_SUMMARY methanolic extract were separated for the analysis of metabolites by SP:SAMPLEPREP_SUMMARY reversed-phase LC-QTOF/MS. To perform an increased extraction of polar SP:SAMPLEPREP_SUMMARY metabolites, 140 µL of Milli-Q water were added to the initial extract. After SP:SAMPLEPREP_SUMMARY gentle vortexing (t = 5 min), metabolite extraction on ice bath (t = 10 min) and SP:SAMPLEPREP_SUMMARY centrifugation (12,000 × g, T = 4 °C, t = 10 min), the resulting volume of the SP:SAMPLEPREP_SUMMARY MeOH/H2O extracts was aliquoted for both LC-QqQ/MS and CE-TOF/MS analyses. CEMS: SP:SAMPLEPREP_SUMMARY CE-TOF/MS sample buffer solution was prepared by dissolving methionine sulfone SP:SAMPLEPREP_SUMMARY (internal standard, Sigma-Aldrich, Steinheim, Germany) in Milli-Q water SP:SAMPLEPREP_SUMMARY containing 0.1 M formic acid (Sigma-Aldrich, Steinheim, Germany) up to a 0.2 mM SP:SAMPLEPREP_SUMMARY concentration. Samples containing 165 μL of H2O/MeOH HMDMLd+ and HMDMLd- SP:SAMPLEPREP_SUMMARY metabolite extracts were evaporated to dryness under high vacuum. The dried SP:SAMPLEPREP_SUMMARY samples were resuspended in 70 μL of CE-TOF/MS sample buffer solution by SP:SAMPLEPREP_SUMMARY energic vortexing for 1 min. After subsequent centrifugation (12,600 × g, T = 4 SP:SAMPLEPREP_SUMMARY ºC, t = 15 min), the resulting clear solution was analyzed by CE-TOF/MS. SP:SAMPLEPREP_SUMMARY LC-QTOF/MS: Samples were prepared with 70 μL of the methanolic HMDMLd+ and SP:SAMPLEPREP_SUMMARY HMDMLd- metabolite extracts. LC-QqQ/MS: A solution of 50.09 µM SP:SAMPLEPREP_SUMMARY p-chlorophenylalanine (Sigma-Aldrich, Steinheim, Germany) in Milli-Q water was SP:SAMPLEPREP_SUMMARY used as LC-QqQ/MS internal standard solution. A mixture of 15 µL of LC-QqQ/MS SP:SAMPLEPREP_SUMMARY internal standard solution and 200 µL of the MeOH/H2O HMDMLd+ and HMDMLd- SP:SAMPLEPREP_SUMMARY metabolite extracts was evaporated under high vacuum in a SpeedVac® SP:SAMPLEPREP_SUMMARY concentrator (T = 40 °C; t = 2 h). The resulting evaporated extract was SP:SAMPLEPREP_SUMMARY resuspended in 50 µL of H2O. Vials were centrifuged (3,000 × g, T = 4 °C, t = SP:SAMPLEPREP_SUMMARY 10 min) prior to injection. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Adapted from Agilent dMRM database and method with minor modifications CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Agilent Zorbax RRHD SB-C18 (100 x 2.1mm, 1.8um) CH:FLOW_GRADIENT Binary pump gradient: Time (min) flow (mL/min) %B; Quaternary pump gradient: CH:FLOW_GRADIENT Time (min) flow (mL/min) %C %D 0 0 1 99 23.95 0 1 99 24 0.2 1 99 27 0.2 1 99 CH:FLOW_GRADIENT 27.5 0.3 1 99 43.35 0.3 1 99 43.5 0.3 1 99 52.25 0.2 100 0 59 0.2 100 0 59.9 0.2 CH:FLOW_GRADIENT 1 99 60 0 1 99 0.00 0.25 0 2.5 0.25 0 7.5 0.25 20 13 0.25 45 20 0.25 99 24 0.25 CH:FLOW_GRADIENT 99 24.05 0 99 24.1 0 0 58.95 0 0 59 0.20 0 60 0.25 0; CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 35 ºC CH:SOLVENT_A 10 mM tributylamine, 15 mM glacial acetic acid in 97:3 (v/v) water:methanol. CH:SOLVENT_B Mobile phase 1, eluent B: 10 mM tributylamine, 15 mM glacial acetic acid in CH:SOLVENT_B methanol. Do not filter CH:INJECTION_TEMPERATURE 4 ºC CH:SAMPLE_INJECTION 20 uL #ANALYSIS AN:ANALYSIS_TYPE MS AN:DATA_FORMAT .D #MS MS:INSTRUMENT_NAME Agilent 6460 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MRM isolation width narrow 1.3 Da AMH Quantitative Analysis (Quant My Way) for MS:MS_COMMENTS targeted data integration cycle time = 650 ms MRM repeats = 3 nozzle voltage = MS:MS_COMMENTS 500 V MS:CAPILLARY_VOLTAGE 2000 V MS:DRY_GAS_FLOW 12 L/min MS:DRY_GAS_TEMP 325 ºC MS:NEBULIZER 45 psi #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized abundances MS_METABOLITE_DATA_START Samples IL01_2_12_LCQQQneg IL02_2_12_LCQQQneg IL03_2_12_LCQQQneg IL04_2_12_LCQQQneg IL05_2_12_LCQQQneg IL06_2_12_LCQQQneg IL07_2_12_LCQQQneg IL02_2_36_LCQQQneg IL04_2_36_LCQQQneg IL05_2_36_LCQQQneg IL06_2_36_LCQQQneg IL07_2_36_LCQQQneg IL02_2_72_LCQQQneg IL03_2_72_LCQQQneg IL04_2_72_LCQQQneg IL05_2_72_LCQQQneg IL06_2_72_LCQQQneg IL07_2_72_LCQQQneg IL01_1_12_LCQQQneg IL02_1_12_LCQQQneg IL03_1_12_LCQQQneg IL04_1_12_LCQQQneg IL05_1_12_LCQQQneg IL06_1_12_LCQQQneg IL07_1_12_LCQQQneg IL02_1_36_LCQQQneg IL04_1_36_LCQQQneg IL05_1_36_LCQQQneg IL06_1_36_LCQQQneg IL07_1_36_LCQQQneg IL02_1_72_LCQQQneg IL03_1_72_LCQQQneg IL04_1_72_LCQQQneg IL05_1_72_LCQQQneg IL06_1_72_LCQQQneg IL07_1_72_LCQQQneg IL02_U_0_LCQQQneg IL03_U_0_LCQQQneg IL04_U_0_LCQQQneg IL05_U_0_LCQQQneg IL06_U_0_LCQQQneg IL07_U_0_LCQQQneg IL01_U_12_LCQQQneg IL02_U_12_LCQQQneg IL03_U_12_LCQQQneg IL04_U_12_LCQQQneg IL05_U_12_LCQQQneg IL06_U_12_LCQQQneg IL07_U_12_LCQQQneg IL02_U_36_LCQQQneg IL03_U_36_LCQQQneg IL04_U_36_LCQQQneg IL05_U_36_LCQQQneg IL06_U_36_LCQQQneg IL07_U_36_LCQQQneg IL02_U_72_LCQQQneg IL03_U_72_LCQQQneg IL04_U_72_LCQQQneg IL05_U_72_LCQQQneg IL06_U_72_LCQQQneg IL07_U_72_LCQQQneg Factors Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):12 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):36 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):infected | Time (Factor):72 Infection (Factor):uninfected | Time (Factor):0 Infection (Factor):uninfected | Time (Factor):0 Infection (Factor):uninfected | Time (Factor):0 Infection (Factor):uninfected | Time (Factor):0 Infection (Factor):uninfected | Time (Factor):0 Infection (Factor):uninfected | Time (Factor):0 Infection (Factor):uninfected | Time (Factor):12 Infection (Factor):uninfected | Time (Factor):12 Infection (Factor):uninfected | Time (Factor):12 Infection (Factor):uninfected | Time (Factor):12 Infection (Factor):uninfected | Time (Factor):12 Infection (Factor):uninfected | Time (Factor):12 Infection (Factor):uninfected | Time (Factor):12 Infection (Factor):uninfected | Time (Factor):36 Infection (Factor):uninfected | Time (Factor):36 Infection (Factor):uninfected | Time (Factor):36 Infection (Factor):uninfected | Time (Factor):36 Infection (Factor):uninfected | Time (Factor):36 Infection (Factor):uninfected | Time (Factor):36 Infection (Factor):uninfected | Time (Factor):72 Infection (Factor):uninfected | Time (Factor):72 Infection (Factor):uninfected | Time (Factor):72 Infection (Factor):uninfected | Time (Factor):72 Infection (Factor):uninfected | Time (Factor):72 Infection (Factor):uninfected | Time (Factor):72 Lactic acid 1.892 2.373297028 2.059632754 0.864905643 1.734602847 3.348516872 1.669687161 0.828032783 1.553761052 2.554481678 2.825983071 1.891353889 1.055482096 1.356624449 2.604398335 2.56855316 3.277520118 3.073067237 1.748407223 1.440986954 2.086089402 2.779158502 2.455111594 2.250954142 2.827422876 0.756571301 1.553664099 2.576203451 2.371388391 2.64429435 1.689472333 2.047887473 2.660569573 2.722204183 2.194656578 3.489428961 48.10775175 3.441413107 4.761718708 8.584027834 14.68140738 2.099141068 2.808547187 1.175068456 4.476993086 4.492299359 7.249049258 1.459681753 3.724866862 1.447400847 4.270235043 2.822785528 4.678577461 4.025615748 4.120957355 1.827083749 1.626847925 4.177569362 3.834258274 17.14837832 4.649106132 trans-Aconitic acid 0.176428865 8.004389219 0.227243301 0.335334812 2.951398157 0.489710306 0.145958751 0.044435126 0.081566951 0.12061341 0.463723683 0.152661376 0.146458356 0.18406735 7.116205056 2.202581171 0.138974652 0.119061044 0.217649746 0.508727312 0.132424015 0.267795064 0.608179912 0.084661279 1.258967703 0.207526053 0.244774417 0.176272874 0.690836508 0.225860621 1.337836115 0.220315575 3.261561915 0.095282964 0.192891102 0.235808854 18.8290868 0.226630235 0.245992723 0.33111611 0.596892986 0.86671371 1.749966566 0.68042297 1.391327486 1.666941814 0.642640425 0.001740321 0.150326379 0.050399216 0.255899869 0.532806006 0.769222052 1.260336431 0.166717126 0.065559146 0.092322828 3.228006514 0.19609989 4.381329335 0.17434404 Glyceraldehyde 3-phosphate 1.304562335 0.338148861 0.953590766 0.54401802 3.071810986 1.18281288 0.406501845 0.896835117 0.200269322 1.36250672 0.65789483 0.305332641 0.442713531 0.278717012 0.272872268 0.361919429 1.157769384 0.622514899 1.901566589 0.308985406 1.119718843 0.818851735 0.848999017 2.501193793 0.773444609 0.18101662 0.161107782 1.249075145 1.057424497 0.181397093 0.040376281 0.168527024 0.248161451 0.442939224 1.170442409 0.566673275 0.263211461 5.245643555 2.998214099 4.590128686 1.413321667 1.040612865 0.616102078 0.490439603 4.75532363 3.137313611 5.783350239 3.011920232 2.071899848 1.014044047 2.89803372 2.324880676 3.771602998 3.382764922 1.50998751 0.344271099 1.125557441 1.065597257 4.266394948 3.944935285 0.863242169 Fumaric acid 0.019166623 0.014925053 0.348466989 0.014427105 0.005778086 0.019491391 0.010658846 0.010198076 0.019142604 0.014951232 0.149403695 0.037119839 0.01345813 0.048227315 0.239476888 0.012937751 0.07057815 0.022153157 0.009882587 0.014564641 0.105935162 0.017444391 0.017695302 0.252881478 0.01852751 0.012777362 0.001450232 0.016246485 0.01782141 0.097518068 0.007192887 0.206259553 0.057400626 0.007754638 0.016152197 0.043775876 1.212518653 0.100552207 0.145554668 0.210265846 0.134024803 0.082025641 0.015839843 0.003154466 0.118431291 0.138975937 0.239858897 0.05990188 0.012221552 0.012942298 0.118656983 0.132213774 0.160587286 0.23375194 0.100359971 0.016303481 0.005627699 0.279390182 0.024847869 0.136017885 0.063184586 Creatinine 0.003935261 0.010970048 0.036063787 0.032099323 0.040453762 0.056716038 0.032022827 0.0071422 0.046972954 0.037806727 0.011019671 0.034987319 0.010165949 0.001666828 0.000114247 0.004332103 0.006563255 0.002712117 0.010031194 0.00574935 0.05045958 0.038444336 0.025249656 0.043516715 0.057316453 0.298557667 0.022594971 0.054765792 0.003080739 0.066866967 0.006057571 0.00140052 0.000492567 0.003634414 0.018024556 0.005894406 0.202890143 0.010993995 0.018775233 0.035746148 0.039492475 0.00855933 0.007334112 0.01008343 0.054899328 0.055328427 0.022478974 0.006526392 0.021094498 0.00377683 0.047359405 0.02809768 0.013090832 0.023025019 0.01814114 0.001773267 0.005390785 0.007106451 0.017925116 0.050972746 0.000595632 Pyruvic acid 0.12334034 0.064488333 0.125643656 0.006276594 0.253494206 0.354818761 0.116403606 0.04372432 0.081945416 0.283541592 0.354337695 0.046932438 0.073894169 0.150447524 0.079355259 0.077934148 0.495203612 0.600757259 0.070523982 0.035612899 0.037710672 0.246606421 0.427264142 0.496194383 0.298205957 0.019967399 0.444399195 0.587174337 0.232560526 0.222478719 0.06624586 0.092431279 0.072182492 0.539127939 0.289494804 0.585592067 5.362862753 0.472220476 0.172857029 0.627901371 0.656191341 0.151702562 0.129685273 0.084586285 0.353702559 0.27410752 0.501874896 0.382747796 0.470455105 0.102233682 0.261718347 0.115872813 0.27488818 0.255764923 0.347828629 0.459307168 0.04227265 0.305808595 0.161250619 0.653108712 0.994912731 L-Gluthathione (oxidized) 17.91030058 0.649812953 2.886780451 0.152757932 3.418031569 1.70362568 0.073124982 0.432223253 0.008545593 2.746810274 0.90385676 0.006280381 0.638435443 0.469344523 0.692141669 0.422951219 0.382859661 0.010354997 12.46288305 0.03420303 1.882156123 1.028671397 1.492927234 4.095868894 0.03488542 0.070292144 0.035511756 3.66833961 2.226685245 0.007812237 0.01750613 0.408834167 1.01204019 4.495020421 1.074398962 0.007355243 0.023051291 7.79087451 4.545921577 29.87644911 4.939217644 2.195629279 5.179736396 0.197076308 3.688790067 0.826484142 26.96452317 4.576259583 0.348771137 0.990279347 4.517593441 2.718085 27.4130647 7.814435184 0.077291709 0.152462264 1.400718988 0.503487983 0.599730402 1.066375696 0.104003134 Ribose 5-phosphate 37.60689171 3.591317002 19.28926242 9.405183828 35.45961832 10.03128843 4.694100169 2.078680433 1.014990985 7.562578854 4.660348777 1.02325221 1.090073915 2.9699 3.480434941 4.007439623 4.972179986 2.251599493 45.4065225 1.173253421 17.49631626 15.12470368 18.13279246 13.09228822 8.780549821 0.655244682 1.757703042 9.976393119 7.139393655 1.774109558 0.371353428 1.883361145 2.411912552 5.347827798 6.248815339 2.134609274 49.06737858 12.2078121 12.13824794 27.54461307 7.185303173 7.138371215 6.072762128 2.229355109 15.29569159 14.93770406 27.66880449 14.88103275 16.8429979 6.248337686 13.378949 16.21507798 18.11514658 12.95132271 10.33274783 2.211969224 7.200182977 6.605426607 15.89243317 22.71710374 6.735720977 Asparagine 0.671977544 0.495333965 0.199393595 0.266850327 0.89530436 0.903368374 0.1865802 0.199201384 0.601060884 0.215578745 0.225600278 0.313528361 0.099418635 0.253890948 0.218174047 0.833642677 1.887039685 2.755065924 0.655291029 0.40555853 0.404833378 0.511546655 0.064948583 1.019590015 0.89079726 0.05429877 0.132384291 0.120530343 0.226331859 0.206671809 0.618734907 0.148709902 0.143534673 0.621700424 1.21580145 2.577883423 12.42566725 0.720407277 1.076243462 1.499572797 0.918118335 0.413362387 0.365581727 0.631936851 1.348488399 1.664806761 1.280753936 1.857141299 1.482905193 0.150377914 1.09764972 1.164851814 0.879220385 1.596249672 1.290397555 0.427536504 0.796192974 1.404989189 2.172792384 9.333387883 4.355868426 Glutathione reduced 150.8567285 0.524819274 1.306726151 1.919191833 10.17764238 0.73185215 0.060067701 1.932834303 0.067869048 2.28541514 1.305700878 0.10109494 1.079846231 1.675962521 0.958444277 1.500053048 2.95995291 0.087018212 123.9650489 0.152899995 1.255358941 1.205904604 2.46285675 0.996443334 0.030228399 0.231594793 0.082767846 4.240256607 3.612357673 0.061593789 0.129562194 0.20657274 1.605630172 8.88796858 2.90949873 0.044168564 0.132449933 8.862778711 16.94719795 95.9996102 6.353677837 1.662166464 15.30261383 0.205187893 11.76620805 5.190690656 71.98505662 15.89546354 2.416460873 2.663470123 5.940531357 8.516983407 115.7384353 19.56853053 1.924138239 0.133750516 5.594463144 1.341388855 2.90177797 5.17597892 1.635113709 Glucose 6-phosphate 5.015339262 3.305894626 3.738840406 4.649832298 35.30275693 16.24169138 0.914410625 9.435841286 1.769060215 15.0179205 7.899758724 2.864224002 3.492274937 2.142452911 3.251588516 2.627122607 11.52152052 4.91106089 2.565200275 4.037706654 7.121226814 6.081690935 5.462186513 38.59491458 9.972323188 2.037321901 0.98820828 17.17007882 7.409051495 0.535964064 0.334913015 1.653535456 1.440259348 4.027841128 13.39862449 4.977608995 16.75520459 47.52344124 33.31667698 41.183388 14.66399187 13.56458418 3.370905391 5.343055144 47.5359961 32.92850954 43.37345609 33.78510783 27.84829464 15.92516659 31.01478266 24.07353307 39.402858 37.26436245 24.33304213 2.997377256 13.20178681 12.08808295 57.28999477 75.68736575 9.041440018 Dihydroxyacetone phosphate 7.1969288 3.235014431 27.74802568 11.6763798 27.01922031 46.91810577 3.801264822 3.017395385 0.990009029 15.84581131 9.774060983 1.502513459 1.270114046 2.418469783 0.580930289 6.803492751 23.86098432 5.014661028 11.60415758 2.765267614 13.26907071 7.642985971 12.10447315 65.77217111 13.25500762 0.247293143 1.12112801 21.40596919 24.04570662 1.778544418 0.320138888 0.658932606 0.636454381 15.98248419 21.28202353 6.552808357 4.916919971 21.46756404 9.51100543 39.9410829 22.60062456 11.6942545 0.755000448 1.854445513 22.80935053 11.24606721 42.49595299 29.54478403 30.41766328 8.150974106 21.96809771 11.84993714 34.91063391 40.12924606 13.54367083 12.2411226 7.567388897 5.89386111 33.19523611 17.41178757 9.127564043 Glutamine 1.726779213 5.451301851 1.643880568 3.085099018 4.279902205 5.85378849 4.521037774 2.487560159 3.536301543 2.321023265 2.903747795 4.050774343 0.3425651 0.146081575 0.303622303 0.759147438 1.839410444 3.561444047 1.252087204 4.214744155 3.44142981 3.672184665 2.720488585 4.983524303 5.513098637 0.773088806 1.832176604 2.46781852 3.362199818 3.800916291 0.146436964 0.121069482 0.170005786 0.72908853 1.499686507 3.36338891 17.28190189 2.139379553 3.01440919 3.885475492 2.460076151 2.102832165 1.518871534 4.235861083 4.179406667 5.385745596 3.69246109 4.845107127 5.798912887 3.473569597 3.413831754 4.263179554 3.21045659 4.032191475 5.053979079 0.378051045 0.803616853 1.57272795 3.707334985 10.53398453 5.350188743 L-Citrulline 0.274458608 0.096112133 0.966844562 0.883598773 2.370408809 0.790315957 0.308764642 1.775461458 3.460313388 0.183127373 0.251129019 0.299101602 5.217050658 7.724474723 8.036143277 0.368181451 3.286456578 1.064174712 0.12456093 1.626354822 0.426583198 0.266591097 0.805507598 2.022760453 1.124894761 3.917731329 3.005119683 0.18582156 0.558711079 0.421377542 2.495789619 4.532063276 7.004652257 0.37180643 6.253079276 1.712529814 1.254017279 0.063735957 0.10541573 0.096901318 0.125040943 0.067844174 0.064861608 0.256204936 0.132688807 0.189898564 0.096375349 0.495955476 0.105221494 0.002455384 0.187832756 0.147785502 0.06686659 0.13408727 0.025493702 1.765601721 0.020323302 0.058459366 0.161492609 0.666988894 0.499181456 Tyrosine 8.201438347 4.913104046 4.193795764 4.260136568 2.896257766 4.750432271 5.231959093 6.719391076 4.146131278 3.794867978 5.678922688 4.889776052 5.307877571 6.247862778 5.753274383 5.895461528 12.10192944 15.50445465 9.356907748 3.175860303 3.017500744 3.856657434 2.452339212 5.044970634 5.330220125 2.95349911 2.87166958 3.865062714 6.324172712 6.702893342 6.295971523 3.164720357 7.43768011 4.513178834 8.312570234 14.21804861 4.387379048 4.018582537 6.910160833 9.844576288 6.046185633 3.470340925 6.875413656 3.862389567 7.943984858 12.2151313 9.641608481 9.691642144 13.87635331 8.20541338 6.081390113 7.930146603 5.945886812 9.574217292 13.25735781 4.249308491 7.787882637 9.981435848 9.192580848 13.14978428 22.06734476 Sedoheptulose-7-phosphate 11.23347708 1.597778636 2.916499948 1.620767405 7.207381913 2.908943883 1.168381567 3.764047363 0.660051308 2.947023869 2.057275666 1.068631815 1.918188597 0.91063495 2.368717167 0.589238629 3.245676351 1.453387001 14.31886955 1.073246086 2.827027187 2.541580297 2.00216012 5.928302559 2.206471438 0.892194755 0.541608626 2.938774837 2.657229711 0.468397559 0.282641295 0.83099583 0.897840214 1.180723226 4.384313912 1.386497659 8.627095423 19.37109104 12.8186706 13.27505861 3.364036163 3.258112343 3.341003459 2.226333356 16.55127189 14.64665187 19.284667 8.676113681 4.83765106 5.194359181 10.02184326 11.10600398 10.41504031 10.09914789 5.658210809 0.587817985 4.093923904 6.201843995 11.30744232 13.05897604 2.748096378 Adenosine 5-monophosphate 24.73839823 7.70154897 18.09896989 6.663168221 13.42367696 11.83343024 6.601487135 8.142080667 0.071509729 10.4124685 12.56583073 3.672148185 9.763294316 12.93678094 12.60750974 6.138293892 0.941848916 0.90880727 22.14787523 0.585406381 10.75939564 9.942469806 9.860149924 5.505606019 2.286107016 1.847607702 1.503246429 13.50400248 14.32373668 4.478366898 0.530733342 7.135215437 13.92368223 14.62766801 2.804738601 0.722146309 6.634128495 12.78492973 6.924346238 2.653759304 0.506688094 4.383800023 18.28265806 7.047656159 14.4178292 7.877059138 3.241679503 0.731993115 3.102926412 15.254517 11.84132712 9.769845729 5.64476231 1.061473851 2.638493622 0.580574294 15.90734381 14.29836518 1.927263101 0.763303326 0.795915316 Guanosine 0.042341568 0.031263449 0.002126865 0.040352181 0.053870379 0.015036943 0.029847695 0.286088433 0.020492941 0.04101926 0.044820346 0.054342273 0.047783506 0.098403787 0.35349477 0.139589003 0.739486908 0.33068078 0.011201065 0.005739067 0.021218134 0.019433691 0.007271079 0.010910998 0.012925363 0.032978934 0.032318241 0.054403054 0.016121133 0.027846364 0.000831253 0.066464673 0.081850959 0.048006795 0.191728915 0.204115119 0.813211628 0.235510769 0.614231805 1.889358759 0.602296358 0.149119967 0.159502542 0.084719293 0.262848403 0.369092784 1.573355731 3.00902779 0.438860563 0.530638583 0.267486064 0.300269116 0.848481906 1.761179561 0.412206604 0.300301903 0.217599108 0.440690312 0.253654028 2.595114031 3.501449747 Histidine 0.367598826 0.312784913 0.036264051 0.123332883 0.09914697 0.235096087 0.150816864 0.214854323 0.103314867 0.050737596 0.094469854 0.183894926 0.025517708 0.170178494 0.104907932 0.176782397 0.534871148 0.854247025 0.306323434 0.076864047 0.07549631 0.164185305 0.074952452 0.262646351 0.223127145 0.046051444 0.049674192 0.121162221 0.20240984 0.115953712 0.178795805 0.152331402 0.179593552 0.128028379 0.360177889 0.845226403 0.067814517 0.203507923 0.28777323 0.426043342 0.280870203 0.154478692 0.509533334 0.133285537 0.336462711 0.641236955 0.485641014 0.622531094 0.776795958 0.037669533 0.298867464 0.344220281 0.329601952 0.463661343 0.615315492 0.215455253 0.242754759 0.367386824 0.612169336 1.793705209 1.352452319 Serine 1.164466461 0.240961493 0.266152112 0.40426482 0.692829345 0.356152399 0.223344719 0.521982161 0.394723629 0.395417319 0.285908903 0.4631902 0.633426332 0.395986604 0.53836984 0.7268469 1.328407167 2.179526732 0.822877371 0.321020449 0.233877253 0.292133745 0.169316675 0.857179469 0.657538116 0.335474812 0.501893471 0.309356552 0.435501773 0.371234066 0.337275937 0.519605197 0.328574488 0.5289486 1.043062367 2.140358734 3.273059079 0.688330991 1.081708181 1.335488566 0.664438659 0.401179111 0.975228366 0.598995955 1.249934147 1.791038409 1.285587275 1.723527256 1.895609142 0.739437473 1.143364697 1.256815375 0.906067288 1.327546679 1.806199704 0.583041607 0.935113895 1.055334525 2.221512686 7.178945517 3.031554682 Proline 0.077072176 0.006717929 0.056948703 0.037660107 0.03919277 0.010790415 0.003261301 0.030440813 0.052930764 0.014563561 0.039456701 0.03456093 0.082434429 0.013548258 0.002462947 0.031360438 0.116198211 0.15743066 0.080318985 0.010007918 0.027192763 0.04459615 0.031710251 0.063212555 0.043261742 0.000602519 0.021053774 0.013156041 0.034158094 0.045972499 0.041517252 0.011534243 0.014078363 0.021439027 0.090284033 0.165246804 0.095301085 0.052112166 0.062912136 0.084779904 0.03629482 0.017258858 0.054213229 0.04493016 0.0785989 0.135369832 0.104114613 0.07627647 0.126939851 0.008006607 0.04250581 0.082185703 0.049059576 0.067047638 0.139030668 0.017569589 0.054219326 0.071416075 0.146992352 0.232517417 0.25977136 trans-4-Hydroxy-L-proline 0.096718922 0.071894746 0.053554297 0.056308514 0.006487049 0.155158306 0.112654588 0.086447417 0.118326809 0.069490405 0.083072071 0.11603599 0.107925762 0.044008822 0.056517906 0.117070682 0.222588007 0.153996195 0.116798928 0.071898314 0.11990796 0.096818321 0.042073955 0.142227876 0.102935294 0.027988366 0.021065951 0.046121548 0.086413166 0.124521595 0.070770733 0.038640052 0.064412808 0.069082291 0.089041306 0.249596464 0.524527437 0.048257761 0.131461366 0.205063156 0.15769602 0.057311742 0.113185552 0.018740727 0.151772282 0.229826488 0.149408957 0.167203571 0.244748539 0.052270265 0.130014188 0.100489095 0.139416676 0.135744168 0.253843571 0.056810232 0.09524214 0.137099392 0.165526402 0.323288102 0.280449758 L-Kynurenine 0.031615654 0.011446742 0.026797623 0.019933959 0.030841404 0.065225581 0.056259387 0.006477195 0.066785782 0.038202859 0.05292465 0.039945159 0.190583039 0.019211784 0.011276859 0.018185784 0.053465419 0.019533953 0.0097737 0.011886797 0.060931129 0.04186423 0.032726934 0.075058967 0.072761566 0.003369204 0.038240791 0.059991014 0.031823264 0.036520621 0.326787371 0.002863905 0.073593922 0.032075336 0.041602168 0.031853388 0.193708972 0.009909731 0.015678213 0.242102395 0.074926016 0.076179367 0.035246234 0.003248816 0.026963636 0.04248819 0.232119256 0.08214224 0.124893816 0.006495372 0.032274054 0.025814277 0.125048244 0.026832581 0.058060319 0.010321882 0.009069595 0.081414793 0.044546592 0.057725576 0.020211319 Uracil 1.987764403 0.354960535 1.047217163 0.424338865 0.824994679 1.65509291 0.21311194 0.771959316 0.959457963 0.205586071 0.215819212 0.352087318 0.111439362 0.176307892 0.311650868 0.048806205 1.521802091 2.838173338 2.517055106 1.290320146 1.194020277 0.61945156 0.302675167 4.801709861 1.428840339 0.18459376 0.200566588 0.297821973 0.269781576 0.228080383 0.193447979 0.137301531 0.172887504 0.064375179 0.934278201 3.184456558 0.481654026 0.445596408 0.789872757 2.481405533 0.984595083 0.262253135 0.081337138 0.182931376 0.591255771 0.899583279 2.148948245 2.614060957 0.980502908 0.398842281 0.620315966 0.754454832 1.14540986 1.840271393 0.642298817 0.372761706 0.311102472 0.537552208 0.390701768 2.798288417 5.332595577 Hypoxanthine 13.75945584 4.602141322 14.73776616 6.5058218 14.94198639 14.17326644 2.845893556 12.67082113 5.070240834 6.359823336 10.04379128 3.198647294 4.992624868 4.837125657 8.699573717 3.123020164 38.62114752 38.78353909 16.97778418 5.112563739 9.123618822 7.117542963 5.217983975 43.90439047 11.95306695 3.756065774 2.252763994 9.511466894 15.05027181 3.725106941 2.515494541 3.321259263 4.806218728 4.229599032 31.50085693 30.90291573 4.507919264 15.29772402 22.99995178 35.36176712 11.76190605 7.369893921 4.386494639 1.88548443 17.52980869 21.08259616 31.47188992 31.75475903 18.92480974 10.32665382 21.82906235 22.109629 30.44161445 37.44637377 18.10823343 3.73481967 16.38622318 20.84682189 10.2831398 33.87821653 42.59186324 Leucine 0.590660723 0.499207269 0.324815225 0.371709668 0.210579525 0.516173928 0.451696376 0.698521824 0.402311099 0.299144817 0.516038953 0.607357361 0.427270881 0.409591086 0.46308779 0.51254878 1.072658597 1.396023394 0.648807843 0.31552844 0.254626257 0.361514782 0.214487802 0.487691821 0.468158186 0.235085769 0.23540705 0.402799841 0.600273247 0.62396696 0.394958146 0.329040891 0.604138059 0.44497578 0.746161606 1.472842133 0.63018732 0.33153008 0.656006394 1.127853267 0.596272229 0.333096714 0.581595225 0.308577908 0.786107507 1.30463357 0.990956031 0.979486066 1.448358815 0.770370154 0.608738047 0.660426861 0.698676354 0.964096694 1.417014484 0.347672982 0.695041074 0.788259272 0.832331087 1.221005772 2.100471312 Isoleucine 0.129005568 0.18590537 0.093292859 0.045695044 0.096295015 0.09846118 0.153606301 0.077313372 0.191924767 0.053632233 0.129030221 0.096993837 0.120633581 0.129161542 0.105392348 0.128290139 0.265085173 0.146044551 0.130923064 0.08282083 0.097896767 0.067118995 0.084724609 0.205295118 0.148550473 0.051909178 0.074252635 0.09002768 0.118170753 0.198995319 0.189023104 0.052871223 0.260953279 0.137918377 0.161115537 0.223662089 0.214367054 0.065498037 0.093530474 0.18763417 0.103519124 0.063623597 0.135081204 0.062548819 0.104658021 0.226575369 0.166137889 0.168663116 0.215026805 0.107501505 0.112532498 0.154829636 0.111544636 0.172759763 0.251916502 0.08018207 0.109422288 0.140457331 0.173086607 0.204456548 0.291697863 Xylulose-5-phosphate 45.76428812 3.36278864 17.86559146 7.163393198 19.65122506 9.784271099 4.774286932 2.159844123 0.064257434 5.721773788 3.84485455 0.026357366 2.53030433 1.07655132 0.982520103 1.928918592 4.141177091 1.405407551 52.87816706 0.086302505 15.80664897 12.23238131 16.27024542 11.58206031 7.357812237 0.56727342 1.063444522 8.25490468 4.297732748 0.157878743 0.018771214 0.44828771 0.78057835 2.792342544 3.79903257 1.512500723 0.837829132 7.743312977 5.127273535 20.06497076 5.595254461 3.81041498 3.147311799 0.106578208 7.359464492 4.698194043 23.76087086 9.223343696 8.950345803 2.010910498 4.868542773 5.249362531 15.08398418 10.38311157 4.518804845 1.345025484 2.508900185 1.961813399 8.209880567 5.279409682 3.217417205 Fructose 6-phosphate 21.67744989 22.03348282 203.7573053 74.19074257 107.7978223 24.6775308 8.249929754 14.58197186 4.064898927 44.79238555 20.35463672 22.68158538 43.51011246 172.9742347 149.1279322 79.28210026 16.33216015 5.650339705 33.9888117 16.70720748 135.0127139 67.88737932 69.3581436 70.99448361 26.25014054 8.629813271 18.32333536 87.78233806 25.34498799 10.66233201 2.261366916 109.7972775 97.83808599 136.487286 17.48012653 6.012480201 19.59300098 100.0260442 48.93034785 69.9236571 20.68609448 16.52630701 162.4272176 5.677832798 90.58813295 41.0288482 83.57619449 48.82922656 42.92513391 16.73869172 39.30353319 26.89338017 58.7229349 48.51637324 52.46040622 5.578323893 331.3987289 198.4329475 149.6423899 49.33838783 10.29311 Arginine 5.821331751 5.237263788 3.19724451 3.461474296 2.795471294 5.633741305 4.819054252 3.525292749 2.826025301 2.323978819 3.389652497 3.928849249 0.162537847 0.2150163 0.473713089 6.531493668 6.957423882 9.58691017 6.026416185 3.580543201 3.335417124 3.870084064 1.913948679 5.912932812 6.459721766 0.495790309 1.478285535 1.972111252 2.996250859 3.66462292 0.923633047 0.088432943 0.271598056 4.37348707 4.270513149 8.957797312 17.95988048 2.114412419 3.193759387 4.170851327 3.10676693 2.251320172 4.643212684 3.839555296 4.264270107 6.63809842 3.762673361 4.50757118 7.093609722 3.608817434 3.720452989 4.561834423 2.375348531 4.387800674 6.874541365 0.879986916 2.639244644 3.523751285 6.601243056 20.24085281 10.83373707 myo-Inositol 184.7761139 453.267573 244.2106485 333.2523005 156.7981664 433.1935317 474.5268064 114.2385661 296.3801388 152.3105225 288.3877271 372.3346136 426.306255 417.0168002 268.171645 513.177468 438.5266508 344.8854205 211.4188678 344.4393825 342.3554193 336.9861093 268.9521808 274.9454232 471.5937346 84.80889207 173.7258741 167.5883959 238.9656657 374.2586401 697.6658889 200.3085308 437.8333822 381.1498642 439.4324283 357.0585862 382.1014032 78.85394238 54.35602014 43.71846439 73.19165412 106.7139884 287.8808529 297.6296557 206.1382346 171.010246 31.69782712 62.05329565 265.0489896 116.776108 159.6520709 141.6673208 42.35933816 93.77577397 203.3339756 274.7496384 298.1313868 260.4500525 189.5939823 241.6944833 90.01187372 Threonine 1.097285341 0.554124274 0.378114284 0.617388938 0.738258011 0.684810662 0.435181393 1.306315816 0.726134043 0.551116403 0.498574559 0.751828327 1.067018291 1.235811918 1.222113529 1.034207867 1.983433897 3.528242013 1.207436278 0.534622849 0.421717885 0.373201636 0.316218786 0.93644247 0.816210496 0.193117644 0.374123439 0.627314305 0.555548568 0.8028861 1.532079129 0.61515206 1.038010135 0.71442477 1.299349786 2.836649684 2.697578431 0.898356796 1.527706535 2.059193335 0.974801146 0.535003331 1.495912296 0.775654534 1.837827486 2.628274416 1.916763602 2.58301785 3.02556895 1.346061298 1.282124667 1.562555935 1.457968692 1.962414216 2.70469592 0.977214084 1.84338074 2.107507282 3.22410636 9.466505171 5.08205482 Methionine 7.500505534 3.32376786 2.917624038 3.395012889 2.692783919 3.417170201 2.933947072 5.029846039 2.714327345 2.465835227 3.422155748 3.587460712 3.224128375 3.617729256 3.448004322 4.30713218 11.85906972 16.87737558 7.941426669 2.129647418 2.489751407 2.693242916 1.820180547 3.973241132 4.783501039 1.238706063 1.848879906 3.254003239 3.96866498 4.060381271 2.897344859 2.424077583 3.523761166 2.962355018 7.800063912 14.44948787 3.059710423 4.338276762 7.273870237 10.6181674 6.216403815 2.721639401 7.183570973 2.315847296 8.835564923 12.11742381 9.731263957 10.33850281 13.50801297 6.423076446 6.444727402 7.851351797 7.043757058 10.15336902 11.6377882 2.503044615 6.410381689 7.996850734 10.42807091 18.27484739 23.51982387 Xanthine 3.509181579 3.571762634 4.446937221 3.364525276 2.253699167 4.282564329 3.165718411 7.186194643 2.66867763 1.619687966 3.016069787 2.762203923 4.60768469 2.80638586 2.269436621 2.303483255 2.920633202 3.978668136 4.4539348 3.657641436 2.904513007 2.835517597 2.855023447 9.870633192 4.758152887 5.368204142 1.752573014 2.480685605 2.753207817 3.500280567 2.641559708 2.566864756 2.229567922 2.258056809 2.693388849 3.494284288 2.307687496 1.193114453 0.932168885 1.547315353 1.134303303 1.270314155 2.704008522 2.772174389 2.229135756 1.510919586 1.219118854 1.303630523 2.937079468 6.592936897 1.359318048 1.374190016 1.053839777 2.026557362 2.883475957 1.423326418 2.20341408 2.27362222 1.458666022 0.881405164 2.426453815 Glutamic acid 42.31233253 18.21974173 43.68363184 31.85543089 18.42355588 27.7882479 18.20455659 20.38560975 14.02691752 17.5764816 29.99460674 16.18003089 17.87262193 29.89444163 40.72608522 16.99805772 46.86084695 48.90732919 44.83372633 9.834029759 23.48441701 27.99785005 11.81653604 32.96603664 19.49408177 7.58435105 11.46372358 22.78211002 36.04793548 18.96827069 12.23278127 16.30027152 40.03964787 31.37511992 38.65911674 45.57481613 12.42876632 44.2962335 35.56180542 41.314166 46.78502032 28.47354357 94.1363916 13.72347754 43.74633533 57.86185448 38.96791941 42.83956303 40.02518139 29.71354399 37.55018934 47.94005651 43.98482634 49.41468077 44.73130605 8.816438797 44.97708625 57.43406656 22.96324192 41.96367763 62.39576328 Aspartic Acid 10.08179216 7.620401255 7.258093491 5.636626994 4.706077482 7.888571756 7.359714271 19.75513624 4.731415972 5.083860088 6.529555866 4.613906929 20.84578101 8.00856265 7.455975912 6.238409653 13.88889645 15.80102264 10.96012376 4.190757361 5.461937226 6.138695392 3.859166095 8.804384079 6.753613395 7.009996511 3.82048332 5.706512963 7.495611504 5.086198431 12.15931772 4.523371989 10.80409571 7.345982242 10.16783289 15.12983251 6.872147315 4.108133097 6.37019216 11.28529731 5.149616712 3.24344556 9.686205199 6.019956083 8.334401205 14.42339194 11.39959842 9.831362764 11.5595966 34.65260539 7.261252655 9.517690667 8.690480479 10.981729 9.167343211 13.55874154 8.717272645 12.65842112 8.250406558 12.89242354 20.27385044 Inosine 0.441725567 0.142684883 0.302014713 0.332420889 0.342253059 0.156063855 0.174639541 6.596456057 0.181375004 0.73014814 0.663442143 0.215290013 1.385120294 1.017175188 3.433846608 0.869706807 10.04056891 3.382562859 0.139173038 0.009730016 0.130495448 0.168948878 0.177696954 0.171994423 0.127723317 0.805659362 0.332143077 1.292573151 1.896237534 0.383515662 0.155421486 0.564018038 1.455690174 1.531509478 4.143267599 2.369145266 4.612659808 13.27082757 16.74759049 34.63561076 7.187381666 5.881829321 5.108855367 1.447945473 11.44753875 10.67054393 33.63824908 40.78066106 15.59493409 11.02231119 13.53957235 12.45814185 29.82444004 31.18602489 12.3520662 3.831957355 7.699983365 10.26895481 4.849648114 26.46666587 34.15158817 Phenylalanine 40.59529618 14.61837404 13.78780155 14.71451369 10.86925528 17.6594957 17.98854808 22.96149886 14.15113804 12.94613014 21.08081149 19.35871878 17.29808431 20.82033709 19.71656588 19.98416716 56.64640116 71.78695246 37.21445375 9.347897753 9.977483324 12.25476123 7.63879285 19.74765659 19.01864265 7.854077572 9.840802012 14.45594196 24.7832431 25.08696994 22.077055 11.47643091 26.35110747 15.29943712 35.88332325 70.000612 10.18807442 17.32719735 32.56527441 53.26326174 30.26070229 15.40451342 27.32552739 10.57080608 32.8518576 55.56580718 50.42645872 47.93037517 57.50416628 27.52223518 24.04966595 31.5989784 29.41236454 48.91978829 59.76257935 15.10778584 25.9147474 34.01971313 35.25097839 61.02754089 117.3894155 Pyroglutamic acid 230.1994155 378.2245022 269.2756604 411.5931347 445.2648297 280.7099198 389.7779119 705.4702682 611.7140527 623.3265766 505.6716155 500.3731604 384.4643044 273.6010882 378.1242813 284.8799398 235.7511546 340.3239386 202.0767471 558.0716579 335.0148881 407.9813684 515.2624752 279.2638947 327.4706788 835.5755782 740.8727482 531.4740358 492.2773585 501.207682 207.900518 609.9331109 291.3035385 310.625415 289.7720788 341.5161223 266.377409 488.1897977 503.8479183 252.9404416 621.8995051 699.0812207 290.4066127 609.826796 345.8302655 364.1180982 283.996223 469.4110925 324.3455097 634.4122961 486.8548032 474.4711748 302.520247 381.2593154 421.683699 620.2641136 145.0035377 223.3674847 358.5049392 201.4777245 436.0545547 Tryptophan 6.950780423 8.946515108 1.835315292 2.621779575 2.625073884 3.515579985 2.771484352 4.840533279 3.07277352 2.051522868 2.704306695 3.73211351 4.032447438 4.165872012 4.099073046 4.288485652 10.23690632 18.48111095 11.7559978 2.512565987 2.179119585 2.444824556 1.331584286 3.294862022 3.885213523 3.526852126 2.069284232 1.838472468 2.973695002 3.325527063 5.474968473 2.769570443 4.564238606 2.836673316 6.93188609 17.94771707 10.28329006 3.317401801 6.38764645 11.71747661 5.943078551 2.260768691 5.473570379 3.786564061 5.990767408 12.45226344 10.58281994 13.37541437 12.32310117 5.316740367 5.200653038 7.911428409 5.494654694 11.33629645 12.48960938 3.624426312 5.857054817 8.959265326 11.94513708 38.12026664 33.37513443 Ribulose-5-phosphate 43.37811694 3.775851743 17.94887963 7.773414637 20.01452028 9.933667973 6.020457533 1.654270325 0.58995319 5.12713241 4.324150812 1.871331414 1.700914431 1.177171203 1.99456521 1.887421833 4.895812848 1.838157057 52.77449593 0.435741367 14.50276088 12.11706119 13.26769652 10.88276071 6.801385179 0.283976952 1.322430618 9.722284999 6.462247429 1.724018801 0.277588715 1.084499101 1.161361097 3.246406218 4.688372464 2.301760295 1.984442901 8.168543313 5.778298453 17.76019822 4.86047557 4.398053202 3.812923013 0.800422441 8.204539424 7.095822564 21.78122257 8.958957234 8.813441715 5.123572603 6.925565918 6.064994094 12.62243028 10.12420193 5.068127602 1.7656943 2.771751336 4.595946392 6.850539816 6.436669044 3.835067558 NAD 3.812215971 0.727538783 0.1971026 0.115772454 0.309632418 0.344102781 0.282432269 1.515697519 0.136427874 0.531806962 0.377924398 0.071777159 1.214033224 0.308966257 0.412814162 0.307884401 1.199468031 1.143674041 5.825476335 0.126592258 0.11168037 0.177056593 0.328243325 0.674449087 0.053989222 0.711670135 0.125817155 0.589689549 0.709314182 0.065091301 0.688104868 0.154049874 0.823782756 0.474190932 0.734245337 0.778131171 0.65302115 0.304271033 0.819419641 3.507619559 1.339189878 0.344181726 1.838709861 0.167758856 0.28523894 0.691728654 2.148195514 2.206292521 0.838555196 0.802341767 0.42961064 0.680899829 2.014850471 2.397506824 0.688513201 0.258659813 0.43337768 0.747913911 1.05902284 1.67059832 1.643189253 Malic acid 66.97484791 30.15176755 68.03970897 46.38195587 38.95379367 48.27988397 26.29192413 14.83039962 19.02142859 50.16137803 44.37197137 22.2491144 32.47657823 17.39708475 61.82632062 18.4490972 24.56027573 26.80659433 49.13168488 18.14807009 32.38752785 41.77017376 19.19069271 64.74444481 27.46341582 17.36605536 13.44847625 47.82200968 57.75789513 20.95708169 15.00699263 12.11999241 33.14443644 28.96034286 26.22515198 31.75407247 52.17654591 65.69214979 128.4421662 97.95213924 63.72264606 43.99900842 22.13739975 8.078998158 48.59462502 98.38462792 88.62185081 54.72689656 50.68861972 17.85423649 63.42725852 93.51820487 131.1332737 89.58863521 45.8278077 13.06753559 28.90700518 81.90638488 23.02948911 18.60550022 22.35207687 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG Code ID Transitions RT Pyroglutamic acid C01879 (128.1 -> 128.1), (128.1 -> 84.0) 6.96 myo-Inositol C00137 (239.1 -> 179.0), (179.0 -> 71.0) 1.33 Malic acid C00149 (133.0 -> 115.0), (133.0 -> 71.1) 12.92 Glutamic acid C00025 (146.0 -> 102.0), (146.0 -> 128.0) 2.68 Fructose 6-phosphate C00085 (259.0 -> 97.0), (259.0 -> 79.0) 7.28 Phenylalanine C00079 (164.1 -> 147.0), (164.1 -> 103.0) 4.7 Glucose 6-phosphate C00668 (259.0 -> 97.0), (259.0 -> 79.0) 6.84 Dihydroxyacetone phosphate C00111 (169.0 -> 97.0), (169.0 -> 79.0) 9.67 Hypoxanthine C00262 (135.0 -> 92.0), (135.0 -> 65.1) 2.18 Ribose 5-phosphate C00117 (229.0 -> 79.0), (229.0 -> 97.0) 7.16 Inosine C00294 (267.1 -> 135.0), (267.1 -> 108.0) 4.23 Ribulose-5-phosphate C00199 (229.1-> 78.9), (229.1 -> 96.9) 8.28 Adenosine 5-monophosphate C00020 (346.0 -> 79.0), (346.0 -> 97.0) 11.31 Xylulose-5-phosphate C00231 (229.0 -> 79.0), (229.0 -> 97.0) 8.1 Tyrosine C00082 (180.0 -> 119.0), (180.0 -> 93.0) 2.2 Sedoheptulose-7-phosphate C05382 (289.0 -> 96.9), (289.0 -> 79.0) 7.3 Aspartic Acid C00049 (132.0 -> 88.0), (132.0 -> 71.0) 3.01 Methionine C00073 (148.0 -> 47.2), (148.0 -> 100.0) 1.82 Tryptophan C00078 (203.1 -> 116.0), (203.1 -> 74.1) 7.47 Arginine C00062 (173.1 -> 131.0), (173.1 -> 156.0) 1.21 L-Gluthathione (oxidized) C00127 (611.1 -> 306.1), (611.1 -> 272.1) 12.71 Glutamine C00064 (145.1 -> 127.0), (145.1 -> 109.0) 1.34 Lactic acid C00186 (89.0 -> 43.3) 6.82 Glutathione reduced C00051 (306.3 -> 306.3), (306.3 -> 143.0) 7.89 Xanthine C00385 (151.0 -> 108.0), (151.0 -> 42.2) 2.38 Glyceraldehyde 3-phosphate C00118 (169.0 -> 97.0), (169.0 -> 79.0) 7.27 trans-Aconitic acid C02341 (173.0 -> 85.1), (173.0 -> 129.0) 14.59 Threonine C00188 (118.0 -> 74.1) 1.35 Asparagine C00152 (131.0 -> 113.0), (131.0 -> 70.0) 1.38 Serine C00065 (104.0 -> 74.1) 1.31 NAD C00003 (662.1 -> 540.0), (662.1 -> 327.9) 8.76 Leucine C00123 (130.0 -> 45.0) 2.37 Uracil C00106 (111.0 -> 42.2) 1.81 Histidine C00135 (154.1 -> 93.1), (154.1 -> 137.0) 1.23 Pyruvic acid C00022 (87.0 -> 43.2) 8.85 Guanosine C00387 (282.1 -> 150.0), (282.1 -> 132.9) 4.57 Fumaric acid C00122 (115.0 -> 71.0) 13.8 L-Kynurenine C00328 (207.1 -> 190), (207.1 -> 144.0) 4.11 Isoleucine C00407 (130.0 -> 45.0) 2.19 trans-4-Hydroxy-L-proline C01157 (130.1 -> 128.0), (130.1 -> 66.0) 2.38 Proline C00148 (114.0 -> 68.1), (114.0 -> 45.2) 1.46 Creatinine C00791 (112.0 -> 41.2), (112.0 -> 68.1) 1.34 L-Citrulline C00327 (174.1 -> 131.0), (174.1 -> 42.2) 1.36 METABOLITES_END #END