#METABOLOMICS WORKBENCH bcdefelice_20230623_143124 DATATRACK_ID:4110 STUDY_ID:ST002747 ANALYSIS_ID:AN004454 PROJECT_ID:PR001710 VERSION 1 CREATED_ON June 26, 2023, 5:29 pm #PROJECT PR:PROJECT_TITLE Evolutionary genomics identifies host-directed therapeutics to treat PR:PROJECT_TITLE intracellular bacterial infections PR:PROJECT_SUMMARY Obligate intracellular bacteria from the Rickettsiaceae family have shed PR:PROJECT_SUMMARY essential biosynthetic pathways during their evolution towards host dependency. PR:PROJECT_SUMMARY By systematically comparing this cytosolic family of bacteria to the related PR:PROJECT_SUMMARY vacuolar Anaplasmataceae family using a novel computational pipeline called PR:PROJECT_SUMMARY PoMeLo, we identified 20 metabolic pathways that may have been lost since the PR:PROJECT_SUMMARY divergence of Anaplasmataceae and Rickettsiaceae, corresponding to the PR:PROJECT_SUMMARY latter’s change to a cytosolic niche. We hypothesized that drug inhibition of PR:PROJECT_SUMMARY these host metabolic pathways would reduce the levels of metabolic products PR:PROJECT_SUMMARY available to the bacteria, thereby inhibiting bacterial growth. We tested 22 PR:PROJECT_SUMMARY commercially available inhibitors for 14 of the identified pathways and found PR:PROJECT_SUMMARY that 59% of the inhibitors reduced bacterial growth at concentrations that did PR:PROJECT_SUMMARY not contribute to host cell cytotoxicity. Of these, 5 inhibitors with an IC50 PR:PROJECT_SUMMARY under 5 µM were tested to determine whether their mode of inhibition was PR:PROJECT_SUMMARY bactericidal or bacteriostatic. Both mycophenolate mofetil, an inhibitor of PR:PROJECT_SUMMARY inosine-5'-monophosphate dehydrogenase in the purine biosynthesis pathway, and PR:PROJECT_SUMMARY roseoflavin, an analog of riboflavin, displayed bactericidal activity. We then PR:PROJECT_SUMMARY took an unbiased metabolomics approach to Rickettsia-infected cells to determine PR:PROJECT_SUMMARY whether there was any overlap between our predicted host pathways and depletion PR:PROJECT_SUMMARY of metabolite levels in infected cells, as measured by mass spectrometry. Our PR:PROJECT_SUMMARY results show that 13 pathways were identified as metabolic gaps in both our PR:PROJECT_SUMMARY computational predictions and our metabolomics analysis. These in vitro PR:PROJECT_SUMMARY validation studies support the feasibility of a novel evolutionary PR:PROJECT_SUMMARY genomics-guided approach for antibiotic drug development against obligate PR:PROJECT_SUMMARY pathogens. PR:INSTITUTE CZ Biohub PR:LAST_NAME DeFelice PR:FIRST_NAME Brian PR:ADDRESS 1291 Welch Rd., Rm. G0821 (SIM1), Stanford CA, California, 94305, USA PR:EMAIL bcdefelice@ucdavis.edu PR:PHONE 5303564485 #STUDY ST:STUDY_TITLE Evolutionary genomics identifies host-directed therapeutics to treat ST:STUDY_TITLE intracellular bacterial infections ST:STUDY_SUMMARY Obligate intracellular bacteria from the Rickettsiaceae family have shed ST:STUDY_SUMMARY essential biosynthetic pathways during their evolution towards host dependency. ST:STUDY_SUMMARY By systematically comparing this cytosolic family of bacteria to the related ST:STUDY_SUMMARY vacuolar Anaplasmataceae family using a novel computational pipeline called ST:STUDY_SUMMARY PoMeLo, we identified 20 metabolic pathways that may have been lost since the ST:STUDY_SUMMARY divergence of Anaplasmataceae and Rickettsiaceae, corresponding to the ST:STUDY_SUMMARY latter’s change to a cytosolic niche. We hypothesized that drug inhibition of ST:STUDY_SUMMARY these host metabolic pathways would reduce the levels of metabolic products ST:STUDY_SUMMARY available to the bacteria, thereby inhibiting bacterial growth. We tested 22 ST:STUDY_SUMMARY commercially available inhibitors for 14 of the identified pathways and found ST:STUDY_SUMMARY that 59% of the inhibitors reduced bacterial growth at concentrations that did ST:STUDY_SUMMARY not contribute to host cell cytotoxicity. Of these, 5 inhibitors with an IC50 ST:STUDY_SUMMARY under 5 µM were tested to determine whether their mode of inhibition was ST:STUDY_SUMMARY bactericidal or bacteriostatic. Both mycophenolate mofetil, an inhibitor of ST:STUDY_SUMMARY inosine-5'-monophosphate dehydrogenase in the purine biosynthesis pathway, and ST:STUDY_SUMMARY roseoflavin, an analog of riboflavin, displayed bactericidal activity. We then ST:STUDY_SUMMARY took an unbiased metabolomics approach to Rickettsia-infected cells to determine ST:STUDY_SUMMARY whether there was any overlap between our predicted host pathways and depletion ST:STUDY_SUMMARY of metabolite levels in infected cells, as measured by mass spectrometry. Our ST:STUDY_SUMMARY results show that 13 pathways were identified as metabolic gaps in both our ST:STUDY_SUMMARY computational predictions and our metabolomics analysis. These in vitro ST:STUDY_SUMMARY validation studies support the feasibility of a novel evolutionary ST:STUDY_SUMMARY genomics-guided approach for antibiotic drug development against obligate ST:STUDY_SUMMARY pathogens. ST:INSTITUTE CZ Biohub ST:LAST_NAME DeFelice ST:FIRST_NAME Brian ST:ADDRESS 1291 Welch Rd., Rm. G0821 (SIM1), Stanford CA, California, 94305, USA ST:EMAIL bcdefelice@ucdavis.edu ST:PHONE 5303564485 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Rickettsia parkeri; Homo sapiens SU:TAXONOMY_ID 35792; 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M1_QE2_HILIC_008 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M1_QE2_HILIC_008 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M1_QE2_HILIC_009 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M1_QE2_HILIC_009 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M2_QE2_HILIC_010 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M2_QE2_HILIC_010 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M2_QE2_HILIC_011 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M2_QE2_HILIC_011 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf5_QE2_HILIC_012 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf5_QE2_HILIC_012 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf5_QE2_HILIC_013 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf5_QE2_HILIC_013 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M5_QE2_HILIC_014 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M5_QE2_HILIC_014 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M5_QE2_HILIC_015 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M5_QE2_HILIC_015 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf3_QE2_HILIC_016 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf3_QE2_HILIC_016 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf3_QE2_HILIC_017 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf3_QE2_HILIC_017 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M3_QE2_HILIC_020 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M3_QE2_HILIC_020 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M3_QE2_HILIC_021 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M3_QE2_HILIC_021 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf1_QE2_HILIC_022 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf1_QE2_HILIC_022 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf1_QE2_HILIC_023 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf1_QE2_HILIC_023 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf4_QE2_HILIC_024 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf4_QE2_HILIC_024 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf4_QE2_HILIC_025 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf4_QE2_HILIC_025 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_Inf2_QE2_HILIC_026 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Pos_Inf2_QE2_HILIC_026 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_Inf2_QE2_HILIC_027 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=VIAH002H_Neg_Inf2_QE2_HILIC_027 SUBJECT_SAMPLE_FACTORS - VIAH002H_Pos_M4_QE2_HILIC_028 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Pos_M4_QE2_HILIC_028 SUBJECT_SAMPLE_FACTORS - VIAH002H_Neg_M4_QE2_HILIC_029 Genotype:Human | Treatment:control RAW_FILE_NAME=VIAH002H_Neg_M4_QE2_HILIC_029 SUBJECT_SAMPLE_FACTORS - M2_uninfected_NA_2__008 Genotype:Human | Treatment:control RAW_FILE_NAME=M2_uninfected_NA_2__008 SUBJECT_SAMPLE_FACTORS - M2_uninfected_NA_2__009 Genotype:Human | Treatment:control RAW_FILE_NAME=M2_uninfected_NA_2__009 SUBJECT_SAMPLE_FACTORS - M3_uninfected_NA_3__010 Genotype:Human | Treatment:control RAW_FILE_NAME=M3_uninfected_NA_3__010 SUBJECT_SAMPLE_FACTORS - M3_uninfected_NA_3__011 Genotype:Human | Treatment:control RAW_FILE_NAME=M3_uninfected_NA_3__011 SUBJECT_SAMPLE_FACTORS - M5_uninfected_NA_5__012 Genotype:Human | Treatment:control RAW_FILE_NAME=M5_uninfected_NA_5__012 SUBJECT_SAMPLE_FACTORS - M5_uninfected_NA_5__013 Genotype:Human | Treatment:control RAW_FILE_NAME=M5_uninfected_NA_5__013 SUBJECT_SAMPLE_FACTORS - Inf5_infected_NA_5__014 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf5_infected_NA_5__014 SUBJECT_SAMPLE_FACTORS - Inf5_infected_NA_5__015 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf5_infected_NA_5__015 SUBJECT_SAMPLE_FACTORS - M1_uninfected_NA_1__016 Genotype:Human | Treatment:control RAW_FILE_NAME=M1_uninfected_NA_1__016 SUBJECT_SAMPLE_FACTORS - M1_uninfected_NA_1__017 Genotype:Human | Treatment:control RAW_FILE_NAME=M1_uninfected_NA_1__017 SUBJECT_SAMPLE_FACTORS - Inf2_infected_NA_2__020 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf2_infected_NA_2__020 SUBJECT_SAMPLE_FACTORS - Inf2_infected_NA_2__021 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf2_infected_NA_2__021 SUBJECT_SAMPLE_FACTORS - Inf4_infected_NA_4__022 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf4_infected_NA_4__022 SUBJECT_SAMPLE_FACTORS - Inf4_infected_NA_4__023 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf4_infected_NA_4__023 SUBJECT_SAMPLE_FACTORS - Inf1_infected_NA_1__024 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf1_infected_NA_1__024 SUBJECT_SAMPLE_FACTORS - Inf1_infected_NA_1__025 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf1_infected_NA_1__025 SUBJECT_SAMPLE_FACTORS - Inf3_infected_NA_3__026 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf3_infected_NA_3__026 SUBJECT_SAMPLE_FACTORS - Inf3_infected_NA_3__027 Genotype:Rickettsia parkeri & human | Treatment:PostInfection RAW_FILE_NAME=Inf3_infected_NA_3__027 SUBJECT_SAMPLE_FACTORS - M4_uninfected_NA_4__028 Genotype:Human | Treatment:control RAW_FILE_NAME=M4_uninfected_NA_4__028 SUBJECT_SAMPLE_FACTORS - M4_uninfected_NA_4__029 Genotype:Human | Treatment:control RAW_FILE_NAME=M4_uninfected_NA_4__029 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_1_Pos_QE2_HILIC_006 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_1_Pos_QE2_HILIC_006 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_2_Pos_QE2_HILIC_018 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_2_Pos_QE2_HILIC_018 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_3_Pos_QE2_HILIC_030 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_3_Pos_QE2_HILIC_030 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_1_Neg_QE2_HILIC_007 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_1_Neg_QE2_HILIC_007 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_2_Neg_QE2_HILIC_019 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_2_Neg_QE2_HILIC_019 SUBJECT_SAMPLE_FACTORS - VIAH002H_BK_3_Neg_QE2_HILIC_031 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002H_BK_3_Neg_QE2_HILIC_031 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_1_Pos_QE1_Lipids_006 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_1_Pos_QE1_Lipids_006 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_2_Pos_QE1_Lipids_018 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_2_Pos_QE1_Lipids_018 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_3_Pos_QE1_Lipids_030 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_3_Pos_QE1_Lipids_030 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_1_Neg_QE1_Lipids_007 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_1_Neg_QE1_Lipids_007 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_2_Neg_QE1_Lipids_019 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_2_Neg_QE1_Lipids_019 SUBJECT_SAMPLE_FACTORS - VIAH002_BK_3_Neg_QE1_Lipids_031 Genotype:blank | Treatment:blank RAW_FILE_NAME=VIAH002_BK_3_Neg_QE1_Lipids_031 #COLLECTION CO:COLLECTION_SUMMARY A549 cells were seeded into 10 x 6-well tissue culture treated plates the day CO:COLLECTION_SUMMARY before infection. On the day of infection, cells were either infected with an CO:COLLECTION_SUMMARY MOI of 0.05 in 1 mL of DMEM (5 replicates) or mock-infected with DMEM only (5 CO:COLLECTION_SUMMARY replicates). Plates were centrifuged at 300 × g for 5 minutes and placed in a CO:COLLECTION_SUMMARY 33°C in 5% CO2 for 4 days. After 4 days, cells from each well of a 6-well plate CO:COLLECTION_SUMMARY were washed with 2 mL of 1x PBS, scraped, and collected into an 1.5 mL CO:COLLECTION_SUMMARY centrifuge tube. Samples were washed twice with 500 µl of 1x PBS before CO:COLLECTION_SUMMARY resuspending in 225 µl ice-cold methanol with 1.5% iSTD-SPLASH and freezing on CO:COLLECTION_SUMMARY dry ice. Samples were processed within 48 h. Sample preparation and analysis CO:COLLECTION_SUMMARY have been detailed previously (DOI: CO:COLLECTION_SUMMARY dx.doi.org/10.17504/protocols.io.e6nvwj86dlmk/v1 (Private link for reviewers: CO:COLLECTION_SUMMARY https://www.protocols.io/private/8962C900975C11ED8E800A58A9FEAC02 to be removed CO:COLLECTION_SUMMARY before publication.) Analysis of metabolomics data was performed on CO:COLLECTION_SUMMARY MetaboAnalyst 5.0 and GraphPad Prism (Version 9.5.1 (528); Chong et al., 2018). CO:SAMPLE_TYPE A549 cells #TREATMENT TR:TREATMENT_SUMMARY A549 cells were seeded into 10 x 6-well tissue culture treated plates the day TR:TREATMENT_SUMMARY before infection. On the day of infection, cells were either infected with an TR:TREATMENT_SUMMARY MOI of 0.05 in 1 mL of DMEM (5 replicates) or mock-infected with DMEM only (5 TR:TREATMENT_SUMMARY replicates). Plates were centrifuged at 300 × g for 5 minutes and placed in a TR:TREATMENT_SUMMARY 33°C in 5% CO2 for 4 days. After 4 days, cells from each well of a 6-well plate TR:TREATMENT_SUMMARY were washed with 2 mL of 1x PBS, scraped, and collected into an 1.5 mL TR:TREATMENT_SUMMARY centrifuge tube. Samples were washed twice with 500 µl of 1x PBS before TR:TREATMENT_SUMMARY resuspending in 225 µl ice-cold methanol with 1.5% iSTD-SPLASH and freezing on TR:TREATMENT_SUMMARY dry ice. Samples were processed within 48 h. Sample preparation and analysis TR:TREATMENT_SUMMARY have been detailed previously (DOI: TR:TREATMENT_SUMMARY dx.doi.org/10.17504/protocols.io.e6nvwj86dlmk/v1 (Private link for reviewers: TR:TREATMENT_SUMMARY https://www.protocols.io/private/8962C900975C11ED8E800A58A9FEAC02 to be removed TR:TREATMENT_SUMMARY before publication.) Analysis of metabolomics data was performed on TR:TREATMENT_SUMMARY MetaboAnalyst 5.0 and GraphPad Prism (Version 9.5.1 (528); Chong et al., 2018). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY A549 cells were seeded into 10 x 6-well tissue culture treated plates the day SP:SAMPLEPREP_SUMMARY before infection. On the day of infection, cells were either infected with an SP:SAMPLEPREP_SUMMARY MOI of 0.05 in 1 mL of DMEM (5 replicates) or mock-infected with DMEM only (5 SP:SAMPLEPREP_SUMMARY replicates). Plates were centrifuged at 300 × g for 5 minutes and placed in a SP:SAMPLEPREP_SUMMARY 33°C in 5% CO2 for 4 days. After 4 days, cells from each well of a 6-well plate SP:SAMPLEPREP_SUMMARY were washed with 2 mL of 1x PBS, scraped, and collected into an 1.5 mL SP:SAMPLEPREP_SUMMARY centrifuge tube. Samples were washed twice with 500 µl of 1x PBS before SP:SAMPLEPREP_SUMMARY resuspending in 225 µl ice-cold methanol with 1.5% iSTD-SPLASH and freezing on SP:SAMPLEPREP_SUMMARY dry ice. Samples were processed within 48 h. Sample preparation and analysis SP:SAMPLEPREP_SUMMARY have been detailed previously (DOI: SP:SAMPLEPREP_SUMMARY dx.doi.org/10.17504/protocols.io.e6nvwj86dlmk/v1 (Private link for reviewers: SP:SAMPLEPREP_SUMMARY https://www.protocols.io/private/8962C900975C11ED8E800A58A9FEAC02 to be removed SP:SAMPLEPREP_SUMMARY before publication.) Analysis of metabolomics data was performed on SP:SAMPLEPREP_SUMMARY MetaboAnalyst 5.0 and GraphPad Prism (Version 9.5.1 (528); Chong et al., 2018). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 10mM ammonium formate; 0.125% formic acid CH:SOLVENT_B 95% acetonitrile; 10mM ammonium formate; 0.125% formic acid CH:FLOW_GRADIENT Gradient elution was performed from 100% (B) at 0–2 min to 70% (B) at 7.7 min, CH:FLOW_GRADIENT 40% (B) at 9.5 min, 30% (B) at 10.25 min, 100% (B) at 12.75 min, isocratic until CH:FLOW_GRADIENT 16.75 min with a column flow of CH:FLOW_RATE 0.4 mL/min. CH:COLUMN_TEMPERATURE 45C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Spectra were collected using a Thermo Q Exactive HF Hybrid Quadrupole-Orbitrap MS:MS_COMMENTS mass spectrometer in both positive and negative mode ionization (separate MS:MS_COMMENTS injections). Full MS-ddMS2 data was collected, an inclusion list was used to MS:MS_COMMENTS prioritize MS2 selection of metabolites from the in-house ‘local’ library, MS:MS_COMMENTS when additional scan bandwidth was available MS2 was collected in a MS:MS_COMMENTS data-dependent manner. Mass range was 60-900 mz, resolution was 60k (MS1) and MS:MS_COMMENTS 15k (MS2), centroid data was collected, loop count was 4, isolation window was MS:MS_COMMENTS 1.0 Da. Collision energy was NCE 20, 50, 100 eV. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts, height MS_METABOLITE_DATA_START Samples VIAH002H_Pos_Inf1_QE2_HILIC_022 VIAH002H_Pos_Inf2_QE2_HILIC_026 VIAH002H_Pos_Inf3_QE2_HILIC_016 VIAH002H_Pos_Inf4_QE2_HILIC_024 VIAH002H_Pos_Inf5_QE2_HILIC_012 VIAH002H_Pos_M1_QE2_HILIC_008 VIAH002H_Pos_M2_QE2_HILIC_010 VIAH002H_Pos_M3_QE2_HILIC_020 VIAH002H_Pos_M4_QE2_HILIC_028 VIAH002H_Pos_M5_QE2_HILIC_014 VIAH002H_BK_1_Pos_QE2_HILIC_006 VIAH002H_BK_2_Pos_QE2_HILIC_018 VIAH002H_BK_3_Pos_QE2_HILIC_030 Factors Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Rickettsia parkeri & human | Treatment:PostInfection Genotype:Human | Treatment:control Genotype:Human | Treatment:control Genotype:Human | Treatment:control Genotype:Human | Treatment:control Genotype:Human | Treatment:control Genotype:blank | Treatment:blank Genotype:blank | Treatment:blank Genotype:blank | Treatment:blank 1_TMAO_d9 50585176 50065592 47084064 51105768 49219720 49184308 45382856 50987760 45593516 46147436 30307872 34147228 32985098 1_Alanine_d3 294779808 311820000 321728864 292240384 307118176 321354176 267966608 322417056 298063296 275755680 326385056 341287584 356411456 1_Serine_d3 9189498 8373159 9670679 9473011 9215351 10007295 7682515 8494313 10060875 8046225 13728653 15848400 14798103 1_Choline_d9 13017886 11169388 14075091 16163158 15203269 13627756 12890586 12918916 13987160 12556128 14846355 16653339 16948784 1_Creatinine_d3 25448694 22930330 23743292 24195312 25753984 28092458 25463848 27696576 24886710 22840042 23786146 17570776 17520566 1_Creatine_d3 2785885 3009589 2665587 2632107 2940262 2185874 2120048 2143986 2753868 2235707 7719191 7167480 7928756 1_1-Methylnicotinamide-d3 43664716 39872788 39951132 42281040 43703252 39161552 37713324 43496304 43673112 38143104 36998364 41121576 51561544 1_Glutamic Acid_d3 101082072 90507928 92366720 96188920 93223960 102687800 82422528 93651776 100205648 84287176 165377424 160492000 155653680 1_Glutamine_d5 190569856 181923792 180630720 188445104 175236832 182424656 176078672 190916432 185865728 175632016 267020480 281188704 269325696 1_Lysine-d8 8722701 8835697 8353932 8684098 7803722 8653295 8035903 8511189 8312888 7340107 31523766 14936142 14858841 1_Methionine_d8 3680363 11160593 4385130 6349505 4047277 4605822 1375250 2650267 3863566 1412735 73391 60172 4280514 1_Carnitine_d3 13036200 15970738 12424625 14928313 14624529 14987196 12003114 13084083 14632853 11606884 723742 1152566 2224600 1_Phenylalanine-d8 5109914 5429449 4398147 5161974 4908870 4168701 4894914 5268040 5358534 4634226 50244256 49827020 51839520 1_Arginine_d7 37192244 39369328 37479528 37743308 38848244 49561368 41606252 42001016 45907308 40342340 129170496 139457424 145773744 1_HippuricAcid_d5 3450054 2990951 2091689 3025658 3299978 2312896 3898543 3564788 2462028 2679480 2475147 1778072 1656925 1_Acetylcarnitine_d3 49402000 51968096 42162132 52029108 47903832 56415288 27073672 43697808 45971436 25093110 3183384 787770 25852 1_Tryptophan-d5 3388918 3159580 2716414 3348534 3031653 2973292 3057575 3370211 3416792 3222786 9896387 14193194 27674336 1_CUDA iSTD 18941842 17562340 6883254 16330976 13805748 20786462 20426494 26127746 11102464 12998510 67811856 27748664 22487740 .beta.-Homoproline 8049270 10311826 15041824 10252049 10157296 18455346 15085953 11105550 10297903 10739759 116437 79689 82916 Phytosphingosine 658792 516322 656741 545611 602216 694615 688512 736593 639318 607653 5454 0 8350 Pro-Ser 4357422 4360336 3427863 4879721 4965744 4550264 6136614 6313500 6751394 7055694 0 25748 33876 Isoleucine 56033704 89195496 67583072 73490192 68571512 63779988 75060248 65460592 59956044 65708764 1351713 881345 818546 Ornithine 7560309 9811594 9329752 7695680 7471363 674842 1470080 529817 634905 442725 828695 689360 669185 Lys-Pro 2889478 3454510 3168880 3950452 4206224 5021496 4845666 5054910 4922415 4672646 0 0 0 Spermidine 6662245 6513671 8857216 5628178 6945554 5577912 10136748 5651030 8468709 8165170 0 2102920 2453553 Lys-Leu 923869 623038 2607437 1163656 1287532 2576084 775669 1026427 2097662 805863 0 0 0 Tyr-Leu 346430 245797 336490 328859 390195 298647 928117 682061 502465 873210 0 0 0 Riboflavin 102286 151525 142137 142803 153159 231469 181625 213979 112437 194783 0 0 0 L-Threonine 69290808 76818144 90005344 80001984 83758632 64530216 75571768 52004092 70229504 74466000 692891 1032698 784240 His-Met 1572872 1423518 1685673 1543722 1645177 1201906 1710893 1723086 1469115 1644988 0 0 0 beta-Nicotinamide adenine dinucleotide 22902678 25959990 27003258 30345414 27549488 32718184 33675216 29350882 31122676 31821878 0 36338 41768 Gly-Ser 362262 323545 446543 364480 421730 370200 626670 511870 407152 635589 37866 50868 37339 Ile-Ile 10934839 8525432 13607298 14793282 19038530 21289732 29263092 27413402 12258079 28981176 4806 0 0 Glu-Thr 4984436 5996056 6880393 5866705 3339224 5936969 5445704 4114829 4692284 3855113 0 10549 0 N,N-Diethyl-2-aminoethanol 16361936 14274527 12521468 9859808 11210481 15811186 21933738 21278720 14796754 8587803 2451311 2481982 2487946 Thr-Gly 1970978 1894601 2872170 2560519 2813985 6279696 5046772 5710359 6021270 5907567 11243 10176 0 Met-Val 236889 18883 220065 69773 239935 175218 669468 418800 399688 599192 0 0 0 Arg-His 149385 168817 211371 223575 255584 621923 602279 643722 430299 504673 0 0 0 Val-His 985185 981217 1132239 1039536 1118674 1177024 1138358 960444 861269 902842 0 0 0 L-Cysteine-glutathione disulfide 9820172 7177703 5641624 5293754 4956973 2794260 5981372 5220530 5347066 5385440 0 84911 93779 NADH 1187276 1946335 1664587 1676942 1186833 2614545 1732055 1465902 1284985 1529907 0 0 0 Asp-Ile 905644 911734 882113 893001 1221035 1018180 993229 1153556 981817 1354122 0 0 0 Ala-Thr 3001227 2783948 3661394 3661305 3939887 4342266 5009756 4235327 4469258 4953308 6911 0 0 Ile-Trp 551408 381901 711794 622937 965774 840758 1354082 1040998 650387 1067642 0 6309 0 Thr-Gln 203080 203506 264111 211005 272767 2199732 147559 264999 298707 371113 0 0 0 Lys-Asp 1006054 1078203 1143126 1179348 1197368 1172640 1275858 1341346 1447976 1299274 0 23408 31215 Asp-Glu 512294 810039 614202 635208 785429 742452 934851 736051 663208 885167 0 0 0 D-Aspartic acid 17567240 26642600 29068724 21076586 20120104 35177124 21207830 19871952 27997012 22430488 0 412534 388840 Stachydrine 3983556 5952632 3688214 5740288 4429100 5712100 5728429 5769236 4591652 5307350 217277 183919 367916 Ile-Gln 653501 694104 805875 680647 925562 815308 1108340 1035144 716226 974880 0 0 0 Phenylalanine 6507669 9492839 7307625 7627966 6999158 6564366 8392051 7389150 7278500 8164813 312792 400417 428602 Carnosine 2765490 2866536 4119251 3374024 3753682 3400084 3705161 3396556 2952946 3502492 15200 15297 6659 Creatine 194169088 293928448 225443056 226493184 247299200 346017120 335331296 327555136 300712000 343366688 919340 1632748 1763254 N-Methyl-L-proline 765031 1189512 977294 1022143 961428 1104295 1387935 1280873 1012089 1156454 130942 117268 108279 His-Lys 867967 813244 945212 1011960 1062785 1063857 1229251 1185363 893571 1126479 5502 27509 32511 Arg-Val 209631 173197 381587 293720 383575 2908210 552274 384711 630756 463660 0 0 0 Creatinine 31925280 36552748 36786900 34778912 38375820 53441008 51598456 42505096 36432728 39216944 971975 683157 1001276 Niacinamide 703869632 835308352 905465984 756695872 897675904 1280612736 1163564544 1083883392 931318144 1042172800 1589366 2269057 2219288 Uridine 5'-monophosphate 8111595 11136293 8822481 7959094 8124898 8351121 9052133 9074099 8260947 8816546 0 146707 143192 Creatine phosphate 5185246 7403226 5734634 6260274 4751134 4000000 5556384 7386375 6486698 6764253 0 98006 131959 Thr-Thr 846182 952600 1412388 1241334 1498567 3827718 3734837 3496480 3454238 3737786 0 0 0 Phosphoenolpyruvic acid 1279496 1836103 2141453 1990221 1973048 1085096 2945487 1129735 2119746 2862620 0 0 0 N-epsilon-Acetyllysine 625299 5780839 650761 496587 693075 640470 629324 397802 380514 514562 39531 50405 57610 N-Acetyl-D-galactosaminitol 21769500 24589130 22569458 22382880 24306624 23136226 30559354 22757712 29115228 35118636 0 0 0 Thiazolidine-4-carboxylic acid 477311 339849 509364 609066 310557 0 54728 371328 1072367 495309 0 0 4951 Gln-Ala 3115390 2501823 3418159 2910975 3520203 3624436 3391638 3361297 3609540 3305339 0 0 0 Hypoxanthine 97555160 114516048 120924752 125986512 112685912 164467680 137842016 144186416 147168288 154390864 87437 71643 50797 Pro-Ala 1823749 1784492 2210470 1953005 2196858 2688207 2212137 2287132 2858473 2538098 10378 62802 57331 Methionine 7932698 18283194 11396821 11642145 10297659 12120840 4442602 8303376 9459023 4571188 17502 41309 43303 N8-Acetylspermidine 319030080 370301920 365152032 399123488 378831296 187276608 184394928 161556240 173453568 189289968 0 99486 67994 His-Ala 583504 579591 710066 816703 770877 584484 679344 647123 720693 721061 0 0 0 Phe-Tyr 967985 487725 976782 943076 1084719 897236 2230910 1571761 1536683 2251661 0 0 0 7-Methylguanine 659844 862264 916231 948778 853770 1333897 1130054 1148248 735113 968364 35180 7425 0 Asn-Pro 874056 1010144 963358 1154740 1239964 1613679 1454439 1286927 1293330 1423722 0 0 0 1-Methyladenosine 4212710 5078964 5506911 4833275 5269340 5640332 6307825 5670370 4670916 5536178 0 0 0 Pantothenic acid 27849954 40001448 30898326 32842516 29923642 47675144 61690804 50722464 31909546 46958208 1149 6806 16129 1,2-Dimethylimidazole 494178 940017 1189530 1464713 628707 1940713 1444222 858064 1309744 1124668 68938 91236 96839 Val-Phe 4533714 2792689 6031497 4591841 6385590 5002702 10868650 8203698 6123062 8417523 0 0 0 Phe-Phe 763413 479992 980731 831604 1151792 1180982 2110082 1309136 901453 1720183 0 0 0 Inosine 5'-monophosphate 599781 1621010 1508612 769194 732540 1580569 1423234 1065836 787218 931068 0 0 0 Val-Thr 2667891 2875887 2960306 3268004 3281027 3036571 5142546 3345194 2744869 3033598 0 9897 0 D-(+)-Trehalose 670809 714877 772562 679207 623611 540338 730920 572175 542341 785072 15650 6783 6751 Gln-Thr 276997 221043 1463075 272100 304240 1584396 339819 293612 1586839 282610 0 0 0 Glu-His 766801 918546 1151112 1144876 1097066 953815 853646 933848 971990 871403 0 17382 0 Pro-Arg 1343599 1541584 1354714 1456886 1818450 2301602 2231842 2122040 2869859 2451665 0 0 0 N-Acetyl-D-lactosamine 7806822 9308754 10418913 9487588 11894837 8742178 8967379 8790725 7798462 10129402 0 0 0 Galacto-N-biose 46026036 56873508 51003624 48936932 53424892 66739164 51295352 67634320 44273068 53253768 0 6593 0 Histidine 40833648 51147704 45704400 40899720 46356160 45559052 50823896 44351340 47921404 50933036 102623 880373 1168675 Tri(propylene glycol) methyl ether 10067354 6319329 5952227 4737991 6072284 7840008 7911484 5544808 6844779 4507724 419226 387496 751159 Asp-His 1102841 1060242 1340640 1486228 1139669 1011779 987018 1291863 1532374 1108948 0 6710 8307 His-Tyr 1636173 966225 1222214 1238483 1433452 1348006 1460075 1930602 1444711 1581787 0 0 0 Glucose-1-phosphate 10431552 14835684 19347386 20377064 15975515 19176826 20880034 17597410 22675448 19399634 0 117281 141901 Ile-Arg 4380991 4229507 6252986 5206850 4160984 9627542 7092057 9298343 9281932 6040594 7219 24890 26552 Ile-Asn 704532 673876 881450 770293 1080470 509595 969734 602194 970500 1065163 0 0 0 Dimethyl sulfoxide 39680360 32857986 32507374 28276984 29563204 32611182 54365516 45624804 29399526 22667502 1670702 5382963 374604 Val-Arg 1995914 2309057 3098608 2752117 3459308 3954517 4256250 3554517 3672402 3798902 0 0 0 His-Ile 1302626 1060199 1347279 1514423 1483244 1382200 1384914 1600235 1481010 1632519 0 0 0 Gly-Glu 555637 698011 1927922 705073 702837 2314304 775675 932861 2151726 791649 93242 48073 50277 Phe-Val 676093 574760 842685 831383 1035023 939152 1332698 1507994 583237 1184008 0 0 0 Cytidine 5'-monophosphate 1646862 2495389 1984141 1938573 1502195 2199700 2377706 2460848 1737918 2143501 0 95325 76122 (2R)-3-Hydroxyisovaleroylcarnitine 3401971 4616517 4078477 4815854 4707647 5340036 5946732 6415221 5814683 5541058 0 0 0 Isovaleryl-L-carnitine 12454470 14330888 11332860 14774236 14123346 15961788 19454642 19539066 10480506 18150030 18256 38052 44296 Asn-Glu 355730 452052 525966 454418 558316 549689 596173 557434 474840 681710 0 0 0 Gly-Lys 5618793 4454873 7460584 5876519 8105664 6637049 12757527 8923321 8068066 10671902 0 18370 17141 Cystathionine 4388175 5576106 5154368 5674602 4473702 3248534 4206736 4076694 2760236 3620457 0 20099 16502 Ser-Val 563082 531018 885585 613120 882547 881880 1475311 1140113 970281 1301307 0 0 0 Ala-Ser 749453 703994 1339470 858107 879691 1539142 1065676 1129157 1619074 1034954 0 8437 0 gamma-Glutamylglutamine 439084 534109 575219 505815 446496 977073 795339 517927 615896 547014 4692 6088 0 .epsilon.-Caprolactam 106761600 78150640 79767872 68217312 78202792 104649776 112054184 94504608 79633016 47676236 30453488 22681502 6483589 3-Methyl-L-histidine 1518261 1940152 2002404 1780048 2106454 1612416 1645098 1430523 1603234 1662398 288694 89702 63432 .alpha.-L-Asp-Gly 2891024 3507244 3614988 3671040 4252621 3678250 3946746 3278986 3061196 3790456 0 0 0 (3-Carboxypropyl)trimethylammonium cation 47548132 54825264 48880488 50331456 44799548 56825928 68108696 58500980 48021120 56175380 30006 17048 17314 Nicotinamide riboside cation 952801 1619338 1870671 1437786 1780909 2548877 731818 1197639 1608268 1397921 0 0 0 P-Toluenesulfonic acid 2032492 3394740 4360192 3735954 2483048 2784633 3420216 2285218 3205363 3468171 0 18199 5210 Lys-Asn 584353 683844 832681 841907 862624 859373 823090 907136 1041010 925069 0 0 0 Arg-Lys 440326 331056 427973 458650 550508 1772211 1001160 1324032 833866 845257 0 6403 0 Pro-Asn 2072388 2113900 2006062 2519940 2733050 5187110 5160109 4487174 5726178 6420998 0 0 0 Thr-Glu 1265255 1212788 901630 1300041 1382510 1187136 1466340 1023563 1169107 1170222 0 0 0 Phe-Ile 1401395 1113720 1643088 2000894 1976688 1932106 3788807 3149541 1267936 2917064 12901 13781 13372 Leu-Gln 1433558 1395896 1672245 1706014 1930656 1446239 2800027 2157414 1503907 1821144 0 0 0 Gln-His 659854 806247 1270209 1045191 1014220 1455602 1922745 1238240 1488646 1438103 0 0 0 Thiamine cation 1389084 1616116 1932136 1697904 1790009 1680503 1801147 1568476 1396649 1762310 0 0 5893 N-Acetylhistidine 489667 928100 764313 688681 821659 704501 910770 760120 794268 936872 42029 36032 67177 Ethylenediaminetetraacetic acid 5011571 7862380 5462752 6395952 7060157 4534576 5128864 4502791 4522036 5337628 0 0 0 Lysine 59895132 75015640 73048832 72685872 66127756 67927016 74592872 68585144 61203808 66372180 497905 602336 657982 Leu-Phe 2208661 1937371 2922369 2559204 3532302 3328558 5438284 4079241 2888404 4463738 9672 6878 11154 Gln-Tyr 1231841 1181367 2539905 1733102 1913711 1729334 3398174 1351596 2344357 2720716 0 0 0 Putrescine 4711742 5891183 6235802 5205228 5398559 2321317 3055733 2532649 2245774 3009473 0 0 4684 Asn-Gly 325602 372179 450430 359780 498936 504166 366870 328198 337152 358688 0 0 0 N-acetyl putrescine 1515066 2050370 1889535 1860509 1891793 958276 1208197 1003792 820810 1135869 5433 15808 18999 His-Ser 950076 739635 1045921 943339 1148334 836148 907561 928284 934372 849237 0 6586 0 Val-Val 4612787 5497867 5704572 6274062 6324996 6221015 8513689 7771418 5596951 8526181 3613 0 0 Ile-Glu 357256 300578 603832 426759 495906 446536 375689 422896 471290 468831 0 0 5723 Betaine 453815712 501026048 447619392 473254752 532412544 658028480 607578624 589436288 658093120 663814656 33873052 43245324 47104064 Ser-Glu 561646 715218 816671 678676 832675 932699 1215284 986171 1019737 1059019 12680 6455 0 Trp-Arg 443069 263055 436460 403125 483195 506176 354890 548067 465473 352910 0 0 0 1-Methylnicotinamide 650856000 744022336 763148608 698975680 843379392 795232256 851527360 769164544 719424384 800283648 62712 87635 111859 Cystine 658539 452792 420273 239469 365093 510685 524619 354577 312412 451559 0 11960 9300 Uridine-5-diphosphoacetylgalactosamine 19818082 21537818 28394664 19094772 21482672 25047034 21881748 21463072 20839306 20320608 0 6674 11261 Adenosine 3'-monophosphate 13519689 20588586 22638446 20260168 14352969 12950468 13740110 16028369 14008357 15417328 5437 1346758 1193416 Urocanic acid 36870048 126701744 6537652 4629236 6212960 5568214 88579568 6606883 6202218 2456226 5195327 3750050 7485096 Arg-Pro 626010 674304 806801 815322 923609 896940 921451 781986 782111 765787 0 0 0 Leu-Thr 5915852 5017759 7393678 6013594 7626637 9034164 14139587 9418930 6151992 8820999 11668 0 0 His-Gly 7307936 8244053 10961326 11155124 9671768 8038702 7870871 9524362 8601954 7698327 22446 95228 67622 Trp-Leu 372714 347409 484349 583134 777198 566633 595696 787560 340963 777166 0 0 0 Val-Trp 1122612 767687 1352374 975392 1396091 1255799 2210512 1724536 1297884 1719852 0 0 0 His-Asp 600217 612008 624229 824003 705551 634802 627628 748040 780868 738720 0 0 0 S-Adenosyl-methionine 13402607 15753046 17565054 13581312 14650490 17876672 14153071 13568554 15594239 12657499 0 124559 138429 Glu-Gln 6290772 11732172 6390384 8298955 6615237 2358968 3037232 2622544 1388965 1999139 0 24785 8974 Phe-Ala 717194 792267 892381 908602 983654 1048444 1302795 1241145 862948 1238342 0 5541 0 Leu-Asn 719330 685114 800875 798374 961261 820063 1311574 955671 845278 1159897 0 0 0 His-Leu 2540916 3041072 3364310 3221456 4167980 3252268 3619757 2694657 2845388 3437948 0 0 8688 Glu-Arg 1913713 2289829 2435818 2616076 2673418 2952826 3229021 3443526 3422041 3445110 0 0 6982 Serine 12113711 13045181 12329673 10435165 11014180 9595149 10027095 7997277 8585930 8920922 583052 902653 879921 Met-Gln 671570 561994 856162 859202 927398 745332 1415646 853317 772275 1099100 0 0 0 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 22185360 29076150 27415650 27223858 29261526 28111186 22477344 21949516 25905856 23886382 27965 41060 55192 D-Glucose 6-phosphate 1949276 2854905 2480218 1929845 1815225 2353021 2177001 2305542 1889476 2684773 0 13665 10007 Pyridoxamine 563193 660578 626892 788747 647174 137594 657633 722639 562316 667780 10333 9177 6663 Fluorene 150872 241629 310474 228991 161601 532807 239846 197474 210491 237340 12591 18002 13762 Gln-Pro 639464 629290 676933 807783 956224 679755 1021081 708490 1027755 1076487 0 0 0 Tyr-Ala 951698 729414 1127569 656518 1017275 1939805 3515219 1468450 946831 1489446 0 0 0 N1,N12-Diacetylspermine 304072 372536 350836 367398 372440 1262366 285242 282245 590954 287990 0 0 0 Leu-Met 967117 571644 1193296 1010444 1264820 950668 3262642 2032279 1304504 2138689 0 0 0 Targinine 257125 282198 319530 282903 239017 410399 252024 233918 316296 219626 0 0 0 Histamine 2024134 107004624 581705 252349 519662 492488 262403 281299 449150 127980 194885 265859 242058 Lys-Lys 431950 320187 418067 349865 323443 1053003 374964 603682 500186 432280 0 21598 23536 N,N-Dimethylarginine 141113408 144377504 192053648 181714464 124593128 187581200 114100584 118599616 143477168 112718040 51064 111109 106956 Guanosine 4548745 4325624 3134208 3558732 3915662 3498612 5284142 7987077 6180994 7061468 0 8205 5039 Methacholine cation 26450722 32045286 25734456 25814288 25720790 42063716 42345520 34247820 28359330 35102784 7687 10408 5204 Lys-Gln 643182 601951 1033737 847957 873169 949471 1174478 946696 1128206 1114201 0 0 0 Val-Asp 3326199 2738291 3612670 3553608 4108428 3436926 4545000 3346736 3709938 4393136 312299 486895 462148 Pyroglutamic acid 331751 250647 426720 300772 418195 529297 689416 503044 554035 672636 0 4182 4178 Arginine 39558624 43687536 42061364 38997592 42673840 90135960 81136728 72365592 80268688 82437400 1185941 1772021 2598125 Choline cation 1959484800 2249576704 1519204736 1202946176 1338304896 1821082496 1714329088 2233270528 1461655552 1792206976 3142405 4874529 4306012 Met-Ile 658688 378043 789644 544329 1005334 1151844 1874311 1182540 954949 1591462 0 0 0 Adenosine 107677864 81592192 77368400 104950960 100898344 97846248 115268640 105796432 87698904 95813288 77617 62621 0 Arg-Arg 482234 431112 576480 537732 748579 1888057 1924877 2021782 1147428 1680199 8441 0 11389 Proline 9230853 14997950 10721030 11704271 11220349 11645225 11835187 11020339 10114329 10744808 382258 473626 463846 Proline-hydroxyproline 250881 347643 356461 319178 337744 265589 324627 237428 289558 328701 0 0 0 N-Acetylaspartylglutamic acid 2337253 3380792 3622596 3110339 3138476 4532534 3797047 3419482 3545402 3259608 0 0 0 Leu-Lys 2094448 2103378 5748484 2405698 2792826 7735562 3458281 2814101 6653093 2811000 0 0 0 Tyrosine 447182 450603 368092 523925 449125 523958 544101 354031 380461 359406 85459 99264 105401 N-Acetylglucosamine 2009301 2079181 2818911 2813496 2659982 2359340 2983798 2402756 3097572 3507089 0 0 0 5-(Galactosylhydroxy)-L-lysine 3119046 3670487 3515196 3880164 3516660 2975374 3433054 3350620 3197948 3112910 0 12182 10455 L-.gamma.-Glutamyl-L-glutamic acid 2564360 4360924 3453714 2888348 2955312 2548846 2902946 2305621 2360366 2789576 6752 0 0 Cyclohexanamine 10724758 8933581 8773283 6128979 7079538 10157532 10844900 11411564 6878118 5457470 1813813 2340706 644639 Spermine 2440706 3926775 4650400 3692366 1026611 11204 291013 2912904 4429025 4086572 0 506813 656638 L-Carnitine 50476260 83521240 55786004 63234780 66431952 123480432 90024960 73131256 89854656 78537048 127199 204049 393978 L-beta-Homolysine 14988542 14876744 17815704 18494678 16856188 23213348 23465276 24976108 18835232 21036118 5114 0 0 trans-4-Hydroxy-L-proline 1766674 3497562 2810321 2374186 2446744 2161432 2017031 1634282 1444432 1800100 44289 45506 72924 Val-Ile 27984798 22708552 36778512 31480654 37002588 41944016 65391404 47512648 33992248 51734244 0 6228 0 N.epsilon.-Methyl-L-lysine 743657 974861 941298 825935 828077 826220 852494 763610 817577 895235 0 4794 0 Asp-Arg 1359883 1322113 1644415 1802986 1740984 1431182 1533416 1908796 2506344 1870766 10326 0 14043 Nicotinic acid 2316646 1884946 2170146 1837314 1896395 1134356 201379 175121 1046313 146080 97376 92227 113548 Phe-Met 450798 369186 858393 586903 679849 1051799 1413459 1164362 537590 1086656 0 0 0 Lys-Phe 794809 810547 1012869 839571 872257 2086284 1103454 2014006 2524001 1129097 1657 0 0 Methioninesulfoxide 5265682 5785843 5307705 4721264 4788734 3161413 4068646 3196352 3684937 4237052 31079 103021 132144 Tryptophan 3138484 3827076 3232084 3821613 3659007 3386534 4017758 3629418 3416346 4185466 74465 81917 124934 L-.alpha.-Amino-.gamma.-butyrolactone 7151107 7334190 5009630 7388415 7966525 6177206 10456332 7116470 4804892 6684304 56054 46727 49917 Pro-Glu 13599752 13505261 18569918 15159291 24376480 9734974 21770592 10908471 17113932 23943464 0 35203 10486 Alanine 69376816 103984696 91673016 77656264 80474904 74526888 79946176 80410528 63743376 83171344 743404 762876 785439 Ile-His 1541758 1509287 1591539 1849545 1946895 2427162 2367222 4236380 3797253 2578516 0 0 7938 Thr-Pro 10204888 10510794 11095580 12205616 15093348 10287348 16728679 9205264 19654734 20527190 0 48000 19405 Homoarginine 463662 556706 533806 626956 569694 519483 525095 465378 564318 529139 0 0 0 L-beta-Homomethionine 3866853 4050465 6953347 4107045 4726103 10670426 8989669 6147032 6776917 4599843 0 0 0 (R)-Butyrylcarnitine 20171072 27368540 21026828 22139448 21350980 23793740 32418284 28223696 18573384 26723388 4853 8540 0 Ala-Lys 2613889 2302153 3402484 3090372 4005365 2997815 6023802 4150290 3902644 4717040 51426 38425 42910 Pyridoxal 3968064 4670374 4520868 3969274 4343596 7580234 7240984 5686284 5821102 4133408 7013 0 0 Acetyl-carnitine 266066768 330021760 264053872 296618528 264046352 388917344 209157808 270378272 238352976 151446960 20684 13431 14450 3-Methylcytidine 322626 498544 320092 371154 335224 259329 227629 375399 330308 231576 0 0 0 Phe-Leu 691469 565422 998102 914718 1094377 1138372 1532496 1630025 833174 1256593 10971 8406 9632 Citrulline 97157000 128840528 111645288 112507600 118301688 13021662 11309649 8803925 9485579 8456476 3863535 3795752 4465440 gamma-Glutamyl-cysteine 1345341 3428457 1937339 2334591 1972782 2399697 1518527 1731220 1415175 1516898 0 145729 97455 Pro-Gly 19587790 19106252 18616298 22351520 25981224 28938832 34756468 27634790 34749060 37027248 38194 106984 71198 Leucine 34186300 47071248 51753476 37146168 37360724 40756016 33149096 30506952 38180460 34829632 1214015 784221 714212 Guanosine 5'-monophosphate 2272638 3369932 3548566 2647855 2239889 3202894 2888896 3459820 2512526 3325221 0 210628 207156 Pro-Pro 481656 430469 612752 551903 676042 607317 683229 705555 756094 767848 6726 0 6021 trans-Nicotine-1'-oxide 383707 122519 59372 133266 181665 314102 862162 721970 1081169 356361 185032 138122 189614 Glutathione (reduced) 137496336 263103536 216849728 252419184 300055424 384148864 257668304 293868064 302890432 293253952 202636 26738542 29107848 Ser-Arg 1075582 1042530 1620140 1396980 1559050 1974416 2218217 2014434 2455051 2279841 0 0 7754 Cytidine 5'-diphosphocholine 596982 765714 810799 735020 725219 790266 864054 876720 702414 808801 0 0 0 Ser-Lys 2349572 1659572 2988116 2741854 3058373 2924492 4255294 3347155 3480928 3719294 0 12590 9958 Gly-Asp 634550 783134 580802 609468 695731 782904 896672 845827 768173 740998 0 0 0 N-Methyl-2-pyrrolidone 15078175 13136055 12442951 10048950 11318642 14513650 14815979 13261974 11329607 8497463 2868037 2802930 2331889 Leu-Arg 6158912 5657424 7662933 7930571 7722053 11706788 10569041 12422773 13873358 9547620 15769 19839 36727 Pro-Gln 12906501 12108614 11340125 14234959 16752309 20115074 20068744 18649328 19058512 21674434 0 16254 11348 Guanylurea 194186 300057 856406 2373837 248207 251935 113853 951657 177089 109633 246281 272312 287669 N-Acetylneuraminic acid 2756236 3151020 2937396 3289576 3580654 2729016 3975475 3278612 2915490 4276533 8919 0 14362 Adenosine 5'-diphosphoribose 2774416 4457252 6367198 4892544 4351193 7173257 4711078 5017795 4352669 4876334 0 42620 59660 Ergothioneine 153745 254675 194532 139575 209784 234804 293620 262622 119354 169082 0 0 0 Gly-Val 2388481 1951060 2610525 2423223 2877202 2505376 3189701 2798659 2653418 2724068 12516 14430 11136 Val-Ser 6874774 5362002 8319860 7536684 8692883 8246515 11461929 7548672 7206196 9829265 0 0 5153 Glycerophosphocholine 859016320 727444608 667933568 775913472 732419264 668239168 841719104 820100032 788442624 765487040 654391 2122490 2552812 DL-Threonine methyl ester 4213045 4228386 6050261 4341034 5189066 7373172 6725724 5351511 5591943 5331597 200103 125259 128385 Tyr-Gln 1392517 995050 1812842 1388362 1991746 1134550 2353120 1456424 1562547 2417836 0 0 0 Propionylcarnitine 81213160 99314464 96578936 98659824 106534816 174986704 155438848 133236128 127823904 148593776 16950 7692 15926 Inosine 14388197 16535923 16894596 16093568 17791228 24355220 20922244 25453162 22810972 26815280 0 7208 0 Lys-Glu 6261794 7062064 7995166 7808244 6779280 6596392 7217343 7324762 7787688 7986972 0 38422 37457 Asp-Pro 10695991 10864082 7556456 11327890 11276805 11218283 11722523 12348851 9658994 13405679 0 0 0 Cytidine 3'-monophosphate 490857 564456 699339 661882 658042 825356 694052 722354 584148 615307 0 0 0 Val-Glu 5946217 4442858 6201492 6323714 8176542 6138105 9290106 7121374 6089735 9584830 0 0 0 Glu-Ser 704739 937840 1195162 1204754 1113423 1644319 1390248 1154343 1365395 1337801 0 7251 5700 Thr-Asn 439772 378286 510757 456222 532255 455653 713330 597760 444890 622368 41767 59579 49841 Ile-Lys 763240 860677 1743231 1095197 960925 2556076 1466654 1625106 2175539 1097003 0 0 0 3'-O-Methylguanosine 906616 933606 1106816 1085980 1261137 1546090 1760584 1707345 1372904 1793740 0 0 0 Trimethylamine N-oxide (TMAO) 2205705 2287627 2287469 2302519 2444535 2501056 2753868 2772450 2537510 3058590 563879 678577 789402 guanine 19027308 18716448 15933522 17186828 17182202 21818398 20178838 24828730 22347018 27658276 280119 143091 121753 S-Lactoylglutathione 5591854 12665463 24797440 20587104 6456468 23914338 13914870 10301109 12992734 13016103 0 9272 0 N.alpha.-Acetyl-L-lysine 880981 1189703 1273142 1136572 1268204 829307 1250998 739947 1564808 1216362 4809 44358 95198 Cadaverine 109892 179466 104754 114274 144157 231523 226739 222286 229981 202094 39247 33890 30463 His-Val 1260426 847059 1079893 1073594 1335545 1230908 1437531 1468843 1148280 1465884 0 0 0 Thr-Ala 1935864 1544560 2786602 2003688 3102516 1599604 4002501 2137216 2771756 3833299 0 0 9450 Leu-Pro 2186200 2951659 2445662 2793486 2539017 3318102 3014332 3279548 2430847 3345950 0 0 0 Flavin adenine dinucleotide 2590786 3087868 3316830 2742557 2238931 3783856 3305600 3173186 3023528 3355078 0 15814 8539 Ala-Glu 3968654 3919686 5950587 4525294 5467164 10258930 9441634 6266222 8255339 7504300 0 0 7754 Tri(ethylene glycol) monoethyl ether 10259628 9249553 7897881 6795166 8967241 10147257 8570035 8868828 9485034 7419016 1055141 1164771 1560310 Glutamic acid 266522576 360565312 352962880 295123264 292944576 374882464 347338944 314985728 281318272 317571072 292082 693167 1196053 Ile-Asp 576243 711130 621625 651447 790552 600081 698408 751006 629778 755779 60825 164025 164070 Ser-Gly 743602 748430 956986 758600 945621 2112555 1109836 928700 1131663 1213015 28923 55009 40509 Ala-Pro 985005 1304785 1071400 1198884 1685277 2062458 2011397 2031345 1919271 2382039 0 0 13646 His-Thr 488608 496924 609973 582549 618187 582936 818140 757494 629770 681205 0 0 0 5'-Methylthioadenosine 2272351 3237092 2662521 2754758 2481880 4525104 3675434 3288826 2776209 2614483 0 0 0 Arg-Ala 3110405 3208516 4234888 4288175 4843462 5310722 6097802 6047723 5801920 5869688 16932 0 8652 Trigonelline 537907 809442 788272 750053 685708 970349 611123 626343 734306 602051 159104 134803 310507 Arg-Leu 2253494 2007384 4610644 3884194 4431170 8953878 5666360 6004202 5365675 5146662 8092 27371 20190 Dicyclohexylamine 2856081 2790408 2361234 1681695 2430339 2870082 2538111 2159025 2372778 1828784 853349 592357 390116 .beta.-Nicotinamide adenine dinucleotide phosphate 2790176 3982684 4758108 3765881 2764339 27111 3515119 3933790 4646269 3779878 0 88130 120078 His-Phe 402265 393743 533420 482457 590988 605636 598607 424163 419392 510311 0 0 0 (-)-Epigallocatechin 1459351 2178686 867099 1991860 1242944 318603 1508080 1324605 1063431 1201300 0 0 0 Arg-Thr 1704613 1602201 2315783 1977186 2469548 2434859 3098029 2930986 2801006 2683943 0 0 0 Arg-Tyr 389266 414137 792178 601652 747920 1147520 1522238 1169692 1040955 1223220 0 0 0 Unknown 2051090 4376680 1662510 3963865 545548 0 128391 1172554 3425291 1049820 0 304609 239201 Arg-Gly 2368448 2926147 3876143 3323554 3702476 6097448 4835672 5853686 5939305 5150625 0 10652 0 N-Acetylmethionine 137369 176242 111956 207445 186386 286138 385877 316252 215971 236937 4852 0 0 Leu-His 1534976 1161480 1576465 1575829 1694227 1708148 2029492 2587944 1825203 1906354 43657 0 0 Val-Gln 4833608 4159659 6597800 5133059 7928567 4708094 9413800 5158780 6003032 9061328 0 0 0 N6,N6-dimethyllysine 667899 850224 690439 680685 837258 709182 592749 568601 569481 564772 3712 0 0 Diethylene glycol monoethyl ether 39376672 17663790 20401776 12969619 19395346 10438384 40424272 9834472 18883304 14204863 2377808 6747743 1689501 Ser-Ser 1381420 1294334 1822152 1568814 1961102 1761027 3004589 2208858 2211948 2609730 5475 0 0 O-Phosphocholine 1132492928 1372511360 1337737000 1261841408 1374538496 1520964000 1776653952 1629716736 1792423000 1679331072 0 678039 680920 Gly-His 598445 601539 585200 698966 807967 686978 734333 704572 720048 636954 0 7568 0 2'-Deoxyguanosine 182981 199915 174543 203771 196942 110878 140082 159485 100514 151517 0 0 0 Thr-Lys 1837999 1801720 2374370 2517146 3045242 2376926 3136676 2857240 2706073 3032996 0 0 0 Glutathione, oxidized 17564878 24049260 12895226 24035388 15254125 11188832 19964382 21697196 14873408 18602380 0 185346 271307 Val-Met 1552812 1146509 1469552 1759851 2119872 2019285 3375500 2614744 1652092 3260809 0 0 0 Ser-His 883970 811400 1048687 852733 990322 850654 1235960 1121238 1007590 1061649 0 0 9837 L-Saccharopine 783078 792339 866466 669476 779568 746618 835698 787488 833471 818923 0 5882 0 L-Arginine, methyl ester 62961 348998 548325 388095 668923 5269578 8451619 5988112 5218387 5931480 0 0 0 L-Glutamine 73159360 84039072 82804088 74835112 72810160 52594616 63757004 52965220 46084852 54662620 88775 201890 224001 S-Adenosyl-homocysteine 8278984 10212732 11890141 10444480 8740038 15210590 10579987 12897536 11368421 10881361 0 0 0 Indole-3-acetamide 186793 248871 213064 238643 251728 258233 227823 137815 126148 150394 59158 37890 23228 Cys-Gly 14490182 11784602 30365204 9880430 29037018 15584386 43552900 22661888 26697792 39268508 0 3825941 2428218 2.566_102.05496 2817807 3232058 3918854 3275173 2976058 4661444 3466622 2893207 3530304 2371936 34801 44101 42617 7.076_186.06889 699850 614758 502487 477375 494960 446483 441115 797991 565402 529019 0 0 0 7.17_186.076 693637 707024 920294 885357 935998 875151 1115914 887737 1016993 1154058 0 0 6201 7.28_206.10222 908153 1034562 917230 995483 984114 953840 1287842 970364 1284952 1478981 36641 36213 34652 7.439_244.07901 3666706 3561931 3746695 3502224 3780002 2759265 3908437 3631878 4999771 4543176 0 0 0 8.425_366.13934 458385 547796 631145 564206 746149 582295 519380 580827 463372 636369 0 0 0 8.584_384.14957 1921391 2004436 2046748 2086848 1926935 1717474 2148680 2159535 1476443 2054414 0 0 0 8.887_365.10513 1287438 1205185 917347 1084210 973695 1357194 1093513 1876696 1229534 1223453 93998 37077 39403 8.932_402.09381 909876 1523832 2042032 1989255 784010 2156670 1273415 1662583 1559585 1323183 0 0 0 8.949_365.10501 1136084 1222687 805619 896424 924617 1351043 1078562 1775693 968560 1306400 67144 5422 18126 9.542_243.0262 1444020 2557913 2223803 2035232 1906378 1254417 2164000 2100046 1845681 2238446 0 0 6672 9.658_521.06653 1172912 1671482 2337106 2617264 1978871 2610688 2525982 2102050 2929614 2452108 0 0 0 9.66_283.01877 1219201 1426248 1301062 1230926 1537448 1297804 1723977 1493330 1467220 1492628 0 88480 111294 9.812_243.02625 1286388 1912710 1595812 1140153 1026501 923940 1161928 1454747 1086001 1540891 0 0 0 9.813_283.01871 790852 856850 694783 548957 609664 623606 598364 706466 562401 758709 0 24832 13409 10.034_589.04639 561031 600556 271364 467753 439200 11810 314143 465441 363709 492967 0 0 0 10.418_341.00317 997898 2156218 3014976 2084452 1579114 0 2072881 2178039 1513207 2182902 0 108487 108886 10.25_341.0033 1261438 4315758 3760476 4808365 1996609 0 3809977 1794660 2415298 4419677 0 121088 75162 9.619_115.08658 1236832 1528210 1379302 1163338 1163892 153126 281433 112639 129196 91681 190989 185731 196283 9.667_413.25607 2137097 3462273 2880552 2869504 3149891 3657514 3039770 2479162 3571963 2523080 0 8022 13912 9.771_136.06171 1301454 1630899 1693951 1772417 1769382 2165547 2097965 2032698 1429242 1955214 219936 522037 477053 9.815_127.03894 1114054 1640420 1317008 1019074 823807 732408 1016546 1188878 1033089 1328182 0 9291 4702 9.835_289.16168 843334 782946 1207735 1079518 1172131 1134489 1177918 1144604 1364840 1208502 0 0 0 9.905_96.04435 649926 732252 818776 605041 748879 908357 754444 800678 686470 683110 160742 153456 176028 9.905_138.05489 2585993 2804938 3181214 2506530 2789196 3392588 3022320 2939552 2304957 2475177 17870 11996 14224 9.985_187.00002 796766 1082651 1279967 1253426 678128 17130 231305 991572 1327170 1198296 0 227750 202736 10.178_423.23267 376617 226975 254672 270713 439883 370321 906311 612033 306027 489692 0 0 0 1.052_136.07567 254537 187864 273522 148584 206426 248404 218720 155368 159500 102608 71122 36594 3965 1.064_190.12585 100745728 53542796 53737312 34375396 39388788 47198412 52145044 53683352 42166356 22494972 1443178 1110475 6756786 1.2_195.08763 180351 149259 189730 84582 98587 210524 158269 135295 186758 53441 23567 0 0 1.237_186.11246 3740643 2582476 2766432 2558402 2044178 2903129 3972276 3820862 2973933 1739259 163645 171539 333871 1.297_291.19855 2023796 1482477 1453917 1688068 2590302 2164272 2163469 2864152 3063868 2851840 21982 0 0 1.357_172.09677 2135216 1661895 1479443 1287550 1424698 1902741 1819177 1847508 1413581 908597 355088 301882 396607 1.8_121.03964 22948056 42118204 2581908 1432664 2378746 1954372 5641252 1485029 1648814 721601 1639322 3008775 5700906 1.887_180.10184 1755639 1748839 2867964 1846519 2367258 5450946 5938252 3525340 3495015 2641997 92628 55218 46333 2.882_138.09126 827727 748202 824837 703941 755679 231754 893557 1054851 847859 745769 196292 286088 183783 2.936_132.10184 2793257 2363092 3504398 2358703 2934660 4319898 5631967 3811043 3128521 3082064 933017 496179 475916 3.89_136.07568 206630 201854 280677 198195 252483 425673 391306 275844 248810 267185 20327 14566 8962 4.179_105.06987 161291 2431281 184694 153381 165662 177099 191776 162073 110044 127399 25322 10803 8409 4.502_203.13884 12600122 10193754 12831544 11432805 13092868 20055450 25271020 17725360 14417850 18449132 5736 0 0 4.633_221.09538 764659 464265 1008501 765976 1107397 1482488 2456822 1501998 1221850 1539030 0 0 0 4.978_136.06178 5281154 4208359 4351662 5453203 5174816 5160399 5813560 5630254 4608028 4951100 539760 1107925 914888 5.382_136.07565 104167 69401 132552 85318 84855 187295 282508 147342 81699 150836 33928 0 7027 5.48_130.08621 328405 356216 348532 355808 334834 447357 325024 373704 1179954 370590 224224 183369 186713 5.533_182.16525 90183 153084 174302 148121 86768 214947 149726 114333 159435 169499 0 7834 0 5.667_120.06554 6118540 6670316 9979305 7542958 8716987 11624366 13397497 10038441 8277655 10004734 106906 24382 42746 5.824_262.11066 851338 1240221 311611 490495 435229 324266 372026 591339 402984 429428 5436 0 7050 5.867_240.10175 340344 444790 397096 431701 426721 542574 528069 495805 454680 492885 0 0 0 6.203_94.06512 1709842 1816453 1612022 1674486 1847008 1946934 2213794 1936138 1721726 1977538 47935 54346 64587 6.33_137.04576 24113400 27693908 29287440 26836760 30674364 44732408 36862456 43425220 37347092 45180176 0 0 0 6.348_177.08691 335441 244459 468164 339692 454169 627575 998545 597452 538661 865209 0 0 5403 6.507_461.33319 293137 175735 472464 290561 457071 261469 1202146 435141 470549 853861 0 0 0 6.522_623.31671 557998 537257 585596 556496 499619 305778 455983 387925 406976 465757 0 0 0 6.836_120.08076 2014838 2726196 2104779 2161826 1920277 1942245 2397848 2185645 2190699 2404720 93690 95001 115966 6.909_106.08624 764037 639924 731849 858917 788884 1290823 669709 1103622 1734372 593389 747442 172052 116927 6.967_244.09283 376019 337477 237044 297609 316695 330782 343180 406292 367296 567480 0 0 0 7.002_113.10732 563579 261615 192730 182306 337058 695017 128497 230330 1104758 51406 13554 24120 11926 7.028_178.08626 1897485 1953474 1813112 2109143 2320958 3066523 2951106 3008210 2575265 2655777 4108 0 0 7.189_322.05441 1972763 1983651 1018735 1175368 1144106 911559 1770487 4082361 1608621 1644002 0 0 0 7.207_479.26114 1993229 2000370 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2835339 3204252 2274612 2288325 0 0 0 9.84_335.07361 2742381 3233941 3248856 3041214 2747666 2482260 2950934 3029936 2750008 2670916 0 0 0 4.892_250.10457 1083951 1542814 1478922 1572904 1671256 3262880 2795382 2448286 1703188 2098599 0 0 0 8.23_239.10007 1780628 1457363 1789410 2089498 2350884 2420616 3289848 2197039 2521383 3165853 0 0 0 9.456_282.11813 2699861 2875832 2356372 3032813 3168793 2549354 3112118 2989602 2444476 3293632 0 0 0 6.93_711.06958 3038310 2476468 3124499 2493065 2843559 2994978 3025150 3315198 3273353 3046524 0 0 0 9.138_156.04189 1417658 1719996 1904426 1655840 1637891 3320597 2417810 1906753 2326190 1854462 0 0 0 6.424_261.14438 1547872 1664516 1920965 1860846 2125513 2406660 3394995 2917101 1556580 2829770 0 0 0 9.164_252.10768 428923 521731 1108732 426160 521963 3396944 451369 391027 491576 435549 0 0 0 8.424_401.17645 2363744 2834906 3068406 2870977 3446521 2427070 2571724 2532341 2214646 3018344 0 0 0 8.549_368.22894 2043610 1960422 3456888 3061879 3345780 1643763 2642794 2423574 2437012 2522965 0 0 0 5.189_207.20648 2090010 3465571 861343 503860 660191 1290256 1462920 3439411 831622 1661391 0 0 0 8.462_317.18176 1973690 1783798 2473241 2006780 3084038 1768031 3180766 2071592 2323658 3479286 0 0 0 8.675_227.10242 2140307 2300775 2219788 2654173 2930264 3499457 3194770 2970521 3048432 3029401 0 0 0 7.843_160.03448 2277166 3718224 2785324 2864008 2879442 2664555 3126591 2674307 2581658 2985491 0 0 0 9.352_242.64185 1829402 3631830 3586837 3072438 2847737 3751722 3622747 3284691 2565982 3441540 0 0 0 9.514_348.17691 3589250 3844584 2203007 3224118 3128304 1997890 3350114 3809908 1661060 2347575 0 0 0 4.607_233.05899 594057 739782 3144758 962520 929527 3860282 2512591 2530110 2379604 2385306 0 0 0 9.197_207.09747 879197 717087 1060156 831388 896007 3907456 1397938 1246095 1042305 1375576 0 0 0 6.387_225.08446 1806822 1805028 2400536 2266382 2384096 2132071 3955266 2105730 2580263 3957157 0 0 0 6.931_713.06641 3597826 2931364 3775910 3025206 3335073 3614808 3637604 3993756 3888776 3760427 0 0 0 1.42_123.0302 2352682 2322378 2687255 1884308 2591328 4006849 2916620 3354641 2888851 3627224 0 0 0 9.115_508.1088 2991000 3590312 649157 3074488 3253452 0 4012789 4066966 518610 3219401 0 0 0 8.264_335.09479 2658658 3697837 3519608 3218633 2623733 4111939 2335805 2620829 2459658 2459468 0 0 0 9.486_358.18466 548164 817976 1285689 625228 643169 4342366 1276736 1193823 2803545 1447121 0 0 0 1.275_217.11823 1838338 2103360 2338393 2465964 2799777 2715241 4419788 3522307 2911022 3931493 0 0 0 9.111_339.10776 708440 1882257 3356242 1027548 1011191 13456 1279450 1746839 4440105 1572464 0 0 0 1.508_130.18608 3860499 3158387 3623502 2317486 2521195 3242038 4476360 4073470 2435506 2181530 0 0 0 7.484_770.85052 3725869 3459152 3408780 3600436 3115359 3589544 4218424 4100332 3591900 4479464 0 0 0 9.122_184.11864 2669567 3509464 34537 3307038 3064270 0 4176300 3449987 74970 4549983 0 0 0 6.404_524.29797 3744267 3278233 4321022 4198123 4579702 3231618 3397086 3455012 3126160 3563415 0 0 0 1.52_130.13315 4223036 3957193 3149282 2207923 2635206 3102242 4609750 3725060 2444081 2297348 0 0 0 3.705_247.07466 2187900 942252 593896 354232 740584 1227528 4643631 1333234 744021 748665 0 0 0 8.761_469.13004 1016329 1275493 2199878 1423022 1665806 4645108 3294432 1424518 1307272 1513672 0 0 0 9.357_353.21118 2930585 4100428 3632165 3421567 3273871 3287558 4754371 3243009 3863810 3901047 0 0 0 9.275_285.16818 3446043 4007100 4003126 3032720 3619213 4869123 4261125 3599618 3504376 3693974 0 0 0 3.407_247.07463 2814738 1126924 879900 470615 996413 1401777 5144489 1515865 1213178 1107465 0 0 0 8.779_332.1467 4028031 4514458 4508508 5108008 4412562 4744199 5349612 5009412 4574818 5298864 0 0 0 9.187_206.15179 3602044 4103820 5034254 4114322 4230726 5363736 4090722 4230399 3443324 4522750 0 0 0 8.967_290.13446 2692143 3886727 3026025 3755719 3188628 3932453 5418236 3094874 2791734 4516526 0 0 0 6.405_714.45056 2754526 3872067 4745010 4997164 4245356 5555418 5483915 4503615 3373064 4380060 0 0 0 9.121_124.99979 3612268 4312972 49028 3736638 4406300 0 5652729 4986108 23139 5232222 0 0 0 8.509_375.1983 2924725 3217582 3280087 3762760 4892512 3664824 5292713 3626318 4501686 5685299 0 0 0 9.358_312.17847 4132128 5755326 4728906 4526170 4490204 3924698 4824158 4105785 4013773 4165024 0 0 0 9.207_357.24942 4692431 5129442 4493115 5488992 6041999 6201706 6075751 5499822 4167513 5999516 0 0 0 8.679_245.11302 3920366 3992493 4089716 4856594 5036049 6300176 5681798 5148508 5583172 5514545 0 0 0 7.485_702.8631 5076506 4800918 4962599 5093946 4635432 5270848 6280176 5983794 4988310 6424524 0 0 0 4.085_205.06412 1532279 2142606 2875004 1859500 1923462 6620837 6307817 6131161 2441758 4289554 0 0 0 7.168_260.05292 4483944 5620600 3042820 4783156 4550288 2704490 5890278 6895792 4236820 4328600 0 0 0 9.213_369.24948 5347746 6024464 5881238 6249266 7151579 6696581 7161602 6049989 5198116 6771716 0 0 0 6.27_328.1362 2326567 3342504 4975962 5356694 3603116 5147074 2898846 7178646 3534867 3022548 0 0 0 1.352_323.14215 2443553 1223328 2924046 1567059 2522100 3136172 7224998 6209701 3125722 3829631 0 0 0 7.604_206.03992 4079343 2633116 4548188 3155238 4129033 5986848 8016679 6028644 5050274 7345814 0 0 0 4.806_404.1424 3202651 3563680 3433526 4458870 4493794 7372197 6828496 8102130 4543605 5500036 0 0 0 9.52_574.09467 4370435 4757539 4246260 5394761 6122552 5887010 8232176 6978792 6084925 6005494 0 0 0 8.608_537.19452 3468660 2835944 2404015 2845756 2490796 8402456 4711304 5639822 3493547 3052536 0 0 0 9.656_444.10281 2211349 3759013 6108560 4711634 3972708 8460468 5020454 4273009 7150496 4752227 0 0 0 7.282_246.0946 6143355 8192081 6383620 6489890 6727262 3960190 6701016 4386099 9043280 7277609 0 0 0 7.485_634.87579 7312380 6677042 7054292 7042368 6209912 7396767 9090502 8396329 5699496 8546219 0 0 0 9.108_353.12332 2099274 6080372 9137717 3330818 2628934 0 3248968 5173113 3530 5046941 0 0 0 8.23_203.17534 6732414 8250437 8152225 9414614 9419873 6047728 8166951 6423101 6624807 7493283 0 0 0 8.675_219.09735 5089246 9532195 6776228 7800390 4765340 9434828 5152534 3679775 5117178 3576372 0 0 0 6.444_526.31366 8589451 8180454 8685178 9648801 8411573 7682086 9813442 10792051 7579215 9574645 0 0 0 4.963_404.1423 5854317 5712452 5712379 7751766 7129729 11177902 10247300 11112734 6299557 9038413 0 0 0 9.905_625.11487 8608117 9147627 12421669 8165525 9065162 10680394 9209259 9571672 9131789 8779022 0 0 0 7.487_566.88843 10596675 10080555 10253062 10551410 9350662 11082724 12854641 12784784 8352078 12783760 0 0 0 4.692_203.13898 6286343 5426285 6649755 6722828 8011726 9126338 14300579 11310985 6986115 10492614 0 0 0 1.669_233.09535 5664255 5380292 10960824 6158298 7738347 14434588 16694379 13372298 12101479 11195758 0 0 0 7.578_397.16498 14260551 16327840 12606899 15817749 15976077 11729733 17958882 16229236 14365971 17603384 0 0 0 8.945_204.14754 14346679 14875416 19225292 18446072 12305044 19446320 11284747 11866265 14399104 11055546 0 0 0 7.519_498.90097 16960358 14853738 14628393 15738569 14483430 17554984 17445974 19536182 15473016 18628678 0 0 0 9.906_204.08658 15083342 16275904 17829618 14920276 16214863 19727246 18428728 17341460 13540347 15630564 0 0 0 6.577_230.18617 16278695 18976470 18121810 19887712 20817740 7792388 9959368 8347856 7289154 9130046 0 0 0 3.751_233.05878 5503204 7537918 15815056 8512260 6293049 26685410 25018482 27050058 14230677 17249096 0 0 0 9.566_275.05246 14860799 10224435 16167829 12426844 15311012 12719945 30013254 18487372 15260824 23206410 0 0 0 7.492_430.91354 28872788 27419434 27086486 29623662 25152374 31465420 34386804 34367124 23648136 34692968 0 0 0 1.89_298.09668 9206564 11136379 10677010 10168936 10970707 40997240 26399178 25381168 11928437 11963074 0 0 0 7.491_362.92609 40585004 39366544 39218904 41356832 35676844 44609160 47555004 48105136 33762440 48343488 0 0 0 2.264_233.09526 14546627 13603888 17066464 12454293 15556081 35731400 55541188 44676296 20237608 26768682 0 0 0 2.327_176.07387 26729706 44262724 27746416 29338648 26996908 61677728 51436436 55781088 36060532 37870256 0 0 0 2.775_176.07387 48551820 84691472 47197796 53478336 50218048 118986928 90686856 98218512 66284600 71757776 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Average Rt(min) Average Mz INCHIKEY 1_TMAO_d9 5.496 85.13219 Internal Standard 1_Alanine_d3 8.094 93.07371 Internal Standard 1_Serine_d3 8.659 109.0687 Internal Standard 1_Choline_d9 5.165 113.16335 Internal Standard 1_Creatinine_d3 4.892 117.08498 Internal Standard 1_Creatine_d3 8.07 135.09555 Internal Standard 1_1-Methylnicotinamide-d3 6.203 140.08963 Internal Standard 1_Glutamic Acid_d3 8.762 151.07916 Internal Standard 1_Glutamine_d5 8.583 152.10765 Internal Standard 1_Lysine-d8 9.565 155.16292 Internal Standard 1_Methionine_d8 7.372 158.10846 Internal Standard 1_Carnitine_d3 7.861 165.13127 Internal Standard 1_Phenylalanine-d8 6.845 174.13634 Internal Standard 1_Arginine_d7 9.482 182.1627 Internal Standard 1_HippuricAcid_d5 2.896 185.09673 Internal Standard 1_Acetylcarnitine_d3 7.032 207.14178 Internal Standard 1_Tryptophan-d5 6.808 210.12843 Internal Standard 1_CUDA iSTD 1.133 341.27957 Internal Standard .beta.-Homoproline 4.054 130.08623 ADSALMJPJUKESW-RXMQYKEDSA-N Phytosphingosine 4.879 318.29987 AERBNCYCJBRYDG-KSZLIROESA-N Pro-Ser 8.627 203.10245 AFWBWPCXSWUCLB-WDSKDSINSA-N Isoleucine 7.16 132.10187 AGPKZVBTJJNPAG-UHFFFAOYSA-N Ornithine 9.618 133.09708 AHLPHDHHMVZTML-UHFFFAOYSA-N Lys-Pro 9.499 244.1655 AIXUQKMMBQJZCU-IUCAKERBSA-N Spermidine 10.987 146.1651 ATHGHQPFGPMSJY-UHFFFAOYSA-N Lys-Leu 8.741 260.19681 ATIPDCIQTUXABX-UWVGGRQHSA-N Tyr-Leu 6.605 295.16495 AUEJLPRZGVVDNU-STQMWFEESA-N Riboflavin 6.132 377.14554 AUNGANRZJHBGPY-SCRDCRAPSA-N L-Threonine 8.255 120.06545 AYFVYJQAPQTCCC-UHFFFAOYSA-N His-Met 8.532 287.117 AYIZHKDZYOSOGY-IUCAKERBSA-N beta-Nicotinamide adenine dinucleotide 9.757 664.11603 BAWFJGJZGIEFAR-NNYOXOHSSA-N Gly-Ser 9.313 163.07123 BCCRXDTUTZHDEU-VKHMYHEASA-N Ile-Ile 6.043 245.18585 BCVIOZZGJNOEQS-XKNYDFJKSA-N Glu-Thr 9.376 249.10797 JSIQVRIXMINMTA-ZDLURKLDSA-N N,N-Diethyl-2-aminoethanol 4.802 118.12259 BFSVOASYOCHEOV-UHFFFAOYSA-N Thr-Gly 8.817 177.08694 BIYXEUAFGLTAEM-WUJLRWPWSA-N Met-Val 6.77 249.1266 BJFJQOMZCSHBMY-YUMQZZPRSA-N Arg-His 10.159 312.17755 BNODVYXZAAXSHW-IUCAKERBSA-N Val-His 9.251 255.14505 BNQVUHQWZGTIBX-IUCAKERBSA-N L-Cysteine-glutathione disulfide 10.106 427.09509 BNRXZEPOHPEEAS-UHFFFAOYSA-N NADH 9.632 666.13177 BOPGDPNILDQYTO-NNYOXOHSSA-N Asp-Ile 8.076 247.1288 BSWHERGFUNMWGS-HAFWLYHUSA-N Ala-Thr 8.689 191.10251 BUQICHWNXBIBOG-LMVFSUKVSA-N Ile-Trp 6.187 318.18115 BVRPESWOSNFUCJ-NZVBXONLSA-N Thr-Gln 9.2 248.12405 BWUHENPAEMNGQJ-XAHCXIQSSA-N Lys-Asp 9.896 262.13959 CIOWSLJGLSUOME-BQBZGAKWSA-N Asp-Glu 9.486 263.08731 CKAJHWFHHFSCDT-WHFBIAKZSA-N D-Aspartic acid 9.179 134.04474 CKLJMWTZIZZHCS-UHFFFAOYSA-N Stachydrine 7.053 144.10188 CMUNUTVVOOHQPW-UHFFFAOYSA-N Ile-Gln 8.09 260.16037 CNPNWGHRMBQHBZ-ZKWXMUAHSA-N Phenylalanine 6.835 166.0862 COLNVLDHVKWLRT-UHFFFAOYSA-N Carnosine 9.596 227.11374 CQOVPNPJLQNMDC-ZETCQYMHSA-N Creatine 8.07 132.07664 CVSVTCORWBXHQV-UHFFFAOYSA-N N-Methyl-L-proline 7.162 130.08626 CWLQUGTUXBXTLF-UHFFFAOYSA-N His-Lys 10.158 284.17145 CZVQSYNVUHAILZ-UWVGGRQHSA-N Arg-Val 9.213 274.18716 DAQIJMOLTMGJLO-YUMQZZPRSA-N Creatinine 4.88 114.06618 DDRJAANPRJIHGJ-UHFFFAOYSA-N Niacinamide 1.426 123.05515 DFPAKSUCGFBDDF-UHFFFAOYSA-N Uridine 5'-monophosphate 9.111 325.04288 DJJCXFVJDGTHFX-XVFCMESISA-N Creatine phosphate 9.711 212.04289 DRBBFCLWYRJSJZ-UHFFFAOYSA-N Thr-Thr 8.811 221.11314 DSGIVWSDDRDJIO-ZXXMMSQZSA-N Phosphoenolpyruvic acid 9.102 168.98946 DTBNBXWJWCWCIK-UHFFFAOYSA-N N-epsilon-Acetyllysine 8.072 189.12332 DTERQYGMUDWYAZ-ZETCQYMHSA-N N-Acetyl-D-galactosaminitol 7.278 224.11264 DWAICOVNOFPYLS-OSMVPFSASA-N Thiazolidine-4-carboxylic acid 7.016 134.02696 DZLNHFMRPBPULJ-UHFFFAOYSA-N Gln-Ala 8.766 218.11349 FAQVCWVVIYYWRR-WHFBIAKZSA-N Hypoxanthine 4.95 137.0457 FDGQSTZJBFJUBT-UHFFFAOYSA-N Pro-Ala 7.924 187.10759 FELJDCNGZFDUNR-WDSKDSINSA-N Methionine 7.359 150.05827 FFEARJCKVFRZRR-BYPYZUCNSA-N N8-Acetylspermidine 8.829 188.1756 FONIWJIDLJEJTL-UHFFFAOYSA-N His-Ala 9.383 227.11366 FRJIAZKQGSCKPQ-FSPLSTOPSA-N Phe-Tyr 6.583 329.14932 FSXRLASFHBWESK-HOTGVXAUSA-N 7-Methylguanine 5.417 166.07224 FZWGECJQACGGTI-UHFFFAOYSA-N Asn-Pro 8.67 230.1134 GADKFYNESXNRLC-WDSKDSINSA-N 1-Methyladenosine 7.341 282.11969 GFYLSDSUCHVORB-IOSLPCCCSA-N Pantothenic acid 3.353 220.11775 GHOKWGTUZJEAQD-UHFFFAOYSA-N 1,2-Dimethylimidazole 4.768 97.076 GIWQSPITLQVMSG-UHFFFAOYSA-N Val-Phe 6.555 265.1546 GJNDXQBALKCYSZ-NWDGAFQWSA-N Phe-Phe 5.795 313.15472 GKZIWHRNKRBEOH-HOTGVXAUSA-N Inosine 5'-monophosphate 9.234 349.05405 GRSZFWQUAKGDAV-KQYNXXCUSA-N Val-Thr 8.041 219.13382 GVRKWABULJAONN-VQVTYTSYSA-N D-(+)-Trehalose 8.946 360.14981 HDTRYLNUVZCQOY-LIZSDCNHSA-N Gln-Thr 9.052 248.12387 HHSJMSCOLJVTCX-ZDLURKLDSA-N Glu-His 9.786 285.11911 HKTRDWYCAUTRRL-YUMQZZPRSA-N Pro-Arg 9.402 272.17151 HMNSRTLZAJHSIK-YUMQZZPRSA-N N-Acetyl-D-lactosamine 8.423 384.14987 HMQPEDMEOBLSQB-RPHKZZMBSA-N Galacto-N-biose 8.42 406.13153 HMQPEDMEOBLSQB-UITYFYQISA-N Histidine 9.419 156.07666 HNDVDQJCIGZPNO-YFKPBYRVSA-N Tri(propylene glycol) methyl ether 1.055 207.15901 HPFDGTFXAVIVTH-UHFFFAOYSA-N Asp-His 9.88 271.10361 HSPSXROIMXIJQW-BQBZGAKWSA-N His-Tyr 8.73 319.13986 HTOOKGDPMXSJSY-STQMWFEESA-N Glucose-1-phosphate 9.656 261.0368 HXXFSFRBOHSIMQ-VFUOTHLCSA-N Ile-Arg 8.912 288.20276 HYXQKVOADYPQEA-CIUDSAMLSA-N Ile-Asn 8.238 246.14473 HZYHBDVRCBDJJV-HAFWLYHUSA-N Dimethyl sulfoxide 1.433 79.02125 IAZDPXIOMUYVGZ-UHFFFAOYSA-N Val-Arg 9.289 274.18716 IBIDRSSEHFLGSD-YUMQZZPRSA-N His-Ile 8.262 269.16064 IDXZDKMBEXLFMB-HGNGGELXSA-N Gly-Glu 9.144 205.08182 IEFJWDNGDZAYNZ-BYPYZUCNSA-N Phe-Val 6.123 265.15454 IEHDJWSAXBGJIP-RYUDHWBXSA-N Cytidine 5'-monophosphate 9.571 324.05878 IERHLVCPSMICTF-XVFCMESISA-N (2R)-3-Hydroxyisovaleroylcarnitine 7.099 262.16473 IGLHHSKNBDXCEY-SECBINFHSA-N Isovaleryl-L-carnitine 5.283 246.16986 IGQBPDJNUXPEMT-SNVBAGLBSA-N Asn-Glu 9.31 262.10324 IIFDPDVJAHQFSR-WHFBIAKZSA-N Gly-Lys 9.798 204.13425 IKAIKUBBJHFNBZ-LURJTMIESA-N Cystathionine 9.861 223.07466 ILRYLPWNYFXEMH-UHFFFAOYSA-N Ser-Val 8.098 205.11819 ILVGMCVCQBJPSH-WDSKDSINSA-N Ala-Ser 9.018 177.08685 IPWKGIFRRBGCJO-IMJSIDKUSA-N gamma-Glutamylglutamine 9.26 276.11887 JBFYFLXEJFQWMU-WDSKDSINSA-N .epsilon.-Caprolactam 1.349 114.09127 JBKVHLHDHHXQEQ-UHFFFAOYSA-N 3-Methyl-L-histidine 9.435 170.09236 JDHILDINMRGULE-UHFFFAOYSA-N .alpha.-L-Asp-Gly 9.486 191.06619 JHFNSBBHKSZXKB-VKHMYHEASA-N (3-Carboxypropyl)trimethylammonium cation 7.408 146.11746 JHPNVNIEXXLNTR-UHFFFAOYSA-O Nicotinamide riboside cation 7.387 255.09741 JLEBZPBDRKPWTD-TURQNECASA-O P-Toluenesulfonic acid 8.995 173.0209 JOXIMZWYDAKGHI-UHFFFAOYSA-N Lys-Asn 9.87 261.15558 JPNRPAJITHRXRH-BQBZGAKWSA-N Arg-Lys 10.182 303.21365 JQFZHHSQMKZLRU-IUCAKERBSA-N Pro-Asn 8.853 230.11342 JQOHKCDMINQZRV-WDSKDSINSA-N Thr-Glu 9.104 249.10794 BECPPKYKPSRKCP-XAHCXIQSSA-N Phe-Ile 5.66 279.17023 JWBLQDDHSDGEGR-DRZSPHRISA-N Leu-Gln 7.995 260.16028 JYOAXOMPIXKMKK-YUMQZZPRSA-N Gln-His 9.749 284.13513 JZOYFBPIEHCDFV-YUMQZZPRSA-N Thiamine cation 6.728 265.11169 JZRWCGZRTZMZEH-UHFFFAOYSA-N N-Acetylhistidine 8.122 198.08734 KBOJOGQFRVVWBH-ZETCQYMHSA-N Ethylenediaminetetraacetic acid 9.666 293.09766 KCXVZYZYPLLWCC-UHFFFAOYSA-N Lysine 9.566 147.11266 KDXKERNSBIXSRK-YFKPBYRVSA-N Leu-Phe 6.187 279.1702 KFKWRHQBZQICHA-STQMWFEESA-N Gln-Tyr 8.266 310.13956 KGNSGRRALVIRGR-QWRGUYRKSA-N Putrescine 9.363 89.10728 KIDHWZJUCRJVML-UHFFFAOYSA-N Asn-Gly 9.251 190.08208 KLKHFFMNGWULBN-VKHMYHEASA-N N-acetyl putrescine 6.745 131.1178 KLZGKIDSEJWEDW-UHFFFAOYSA-N His-Ser 9.696 243.10864 KRBMQYPTDYSENE-BQBZGAKWSA-N Val-Val 7.244 217.15453 KRNYOVHEKOBTEF-YUMQZZPRSA-N Ile-Glu 7.932 261.14438 KTGFOCFYOZQVRJ-ZKWXMUAHSA-N Betaine 7.185 118.08609 KWIUHFFTVRNATP-UHFFFAOYSA-N Ser-Glu 9.286 235.09239 LAFKUZYWNCHOHT-CRCLSJGQSA-N Trp-Arg 8.729 361.19772 LCPVBXOHXMBLFW-JSGCOSHPSA-N 1-Methylnicotinamide 6.207 137.07072 LDHMAVIPBRSVRG-UHFFFAOYSA-O Cystine 9.909 241.03099 LEVWYRKDKASIDU-IMJSIDKUSA-N Uridine-5-diphosphoacetylgalactosamine 9.905 608.08832 LFTYTUAZOPRMMI-NESSUJCYSA-N Adenosine 3'-monophosphate 9.012 348.07025 LNQVTSROQXJCDD-KQYNXXCUSA-N Urocanic acid 3.491 139.05006 LOIYMIARKYCTBW-OWOJBTEDSA-N Arg-Pro 9.502 272.17154 LQJAALCCPOTJGB-YUMQZZPRSA-N Leu-Thr 5.357 233.14944 LRKCBIUDWAXNEG-CSMHCCOUSA-N His-Gly 9.562 213.09805 LYCVKHSJGDMDLM-LURJTMIESA-N Trp-Leu 6.022 318.18106 LYMVXFSTACVOLP-ZFWWWQNUSA-N Val-Trp 6.518 304.16537 LZDNBBYBDGBADK-UONOGXRCSA-N His-Asp 9.759 271.10352 MDCTVRUPVLZSPG-BQBZGAKWSA-N S-Adenosyl-methionine 9.714 399.14423 MEFKEPWMEQBLKI-AIRLBKTGSA-N Glu-Gln 9.571 276.11877 MGHKSHCBDXNTHX-WDSKDSINSA-N Phe-Ala 7.244 237.12318 MIDZLCFIAINOQN-WPRPVWTQSA-N Leu-Asn 8.13 246.14476 MLTRLIITQPXHBJ-BQBZGAKWSA-N His-Leu 8.139 269.16064 MMFKFJORZBJVNF-UWVGGRQHSA-N Glu-Arg 9.785 304.16132 MPZWMIIOPAPAKE-BQBZGAKWSA-N Serine 8.657 106.04982 MTCFGRXMJLQNBG-UHFFFAOYSA-N Met-Gln 8.297 278.11676 MUMXFARPYQTTSL-BQBZGAKWSA-N NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 9.281 189.15967 MXNRLFUSFKVQSK-UHFFFAOYSA-N D-Glucose 6-phosphate 9.804 261.03677 NBSCHQHZLSJFNQ-DVKNGEFBSA-N Pyridoxamine 8.024 169.09706 NHZMQXZHNVQTQA-UHFFFAOYSA-N Fluorene 6.481 167.08145 NIHNNTQXNPWCJQ-UHFFFAOYSA-N Gln-Pro 8.537 244.12892 NJMYZEJORPYOTO-BQBZGAKWSA-N Tyr-Ala 5.385 253.11816 NLKUJNGEGZDXGO-XVKPBYJWSA-N N1,N12-Diacetylspermine 8.504 287.24405 NPDTUDWGJMBVEP-UHFFFAOYSA-N Leu-Met 6.556 263.14227 NTISAKGPIGTIJJ-IUCAKERBSA-N Targinine 9.253 189.13432 NTNWOCRCBQPEKQ-YFKPBYRVSA-N Histamine 8.308 112.08682 NTYJJOPFIAHURM-UHFFFAOYSA-N Lys-Lys 10.208 275.20758 NVGBPTNZLWRQSY-UWVGGRQHSA-N N,N-Dimethylarginine 8.949 203.15007 NWGZOALPWZDXNG-UHFFFAOYSA-N Guanosine 7.192 284.0986 NYHBQMYGNKIUIF-UUOKFMHZSA-N Methacholine cation 6.501 160.13312 NZWOPGCLSHLLPA-UHFFFAOYSA-N Lys-Gln 9.828 275.17117 OAPNERBWQWUPTI-YUMQZZPRSA-N Val-Asp 8.331 233.11307 OBTCMSPFOITUIJ-FSPLSTOPSA-N Pyroglutamic acid 7.601 130.04987 ODHCTXKNWHHXJC-UHFFFAOYSA-N Arginine 9.485 175.1188 ODKSFYDXXFIFQN-BYPYZUCNSA-N Choline cation 5.183 104.10687 OEYIOHPDSNJKLS-UHFFFAOYSA-N Met-Ile 6.315 263.14218 OGGRSJFVXREKOR-CIUDSAMLSA-N Adenosine 4.987 268.10376 OIRDTQYFTABQOQ-KQYNXXCUSA-N Arg-Arg 10.164 166.11362 OMLWNBVRVJYMBQ-JGVFFNPUSA-N Proline 7.89 116.07059 ONIBWKKTOPOVIA-UHFFFAOYSA-N Proline-hydroxyproline 8.539 229.11794 ONPXCLZMBSJLSP-CSMHCCOUSA-N N-Acetylaspartylglutamic acid 8.165 305.09793 OPVPGKGADVGKTG-UHFFFAOYSA-N Leu-Lys 9.156 260.19678 OTXBNHIUIHNGAO-UWVGGRQHSA-N Tyrosine 7.68 182.08119 OUYCCCASQSFEME-UHFFFAOYSA-N N-Acetylglucosamine 7.172 222.09709 OVRNDRQMDRJTHS-PVFLNQBWSA-N 5-(Galactosylhydroxy)-L-lysine 10.06 325.16034 OWGKYELXGFKIHH-KVUIFDSDSA-N L-.gamma.-Glutamyl-L-glutamic acid 9.4 277.10287 OWQDWQKWSLFFFR-WDSKDSINSA-N Cyclohexanamine 4.749 100.11203 PAFZNILMFXTMIY-UHFFFAOYSA-N Spermine 7.39 203.22298 PFNFFQXMRSDOHW-UHFFFAOYSA-N L-Carnitine 7.859 162.11235 PHIQHXFUZVPYII-UHFFFAOYSA-N L-beta-Homolysine 8.367 161.12831 PJDINCOFOROBQW-LURJTMIESA-N trans-4-Hydroxy-L-proline 8.099 132.06573 PMMYEEVYMWASQN-DMTCNVIQSA-N Val-Ile 6.509 231.17014 PNVLWFYAPWAQMU-CIUDSAMLSA-N N.epsilon.-Methyl-L-lysine 9.384 161.12836 PQNASZJZHFPQLE-UHFFFAOYSA-N Asp-Arg 9.872 290.14578 PSZNHSNIGMJYOZ-WDSKDSINSA-N Nicotinic acid 3.849 124.03931 PVNIIMVLHYAWGP-UHFFFAOYSA-N Phe-Met 6.386 297.12662 PYOHODCEOHCZBM-RYUDHWBXSA-N Lys-Phe 8.853 294.181 QCZYYEFXOBKCNQ-STQMWFEESA-N Methioninesulfoxide 8.532 166.05319 QEFRNWWLZKMPFJ-YGVKFDHGSA-N Tryptophan 6.801 205.09709 QIVBCDIJIAJPQS-UHFFFAOYSA-N L-.alpha.-Amino-.gamma.-butyrolactone 2.366 102.05495 QJPWUUJVYOJNMH-GSVOUGTGSA-N Pro-Glu 8.483 245.11307 QLROSWPKSBORFJ-BQBZGAKWSA-N Alanine 8.088 90.05495 QNAYBMKLOCPYGJ-REOHCLBHSA-N Ile-His 8.812 269.16052 QNBYCZTZNOVDMI-HGNGGELXSA-N Thr-Pro 8.246 217.11823 QOLYAJSZHIJCTO-VQVTYTSYSA-N Homoarginine 9.389 189.13446 QUOGESRFPZDMMT-YFKPBYRVSA-N L-beta-Homomethionine 2.567 164.07393 QWVNCDVONVDGDV-YFKPBYRVSA-N (R)-Butyrylcarnitine 5.683 232.15421 QWYFHHGCZUCMBN-SECBINFHSA-N Ala-Lys 9.688 218.1498 QXRNAOYBCYVZCD-BQBZGAKWSA-N Pyridoxal 1.927 168.06546 RADKZDMFGJYCBB-UHFFFAOYSA-N Acetyl-carnitine 7.03 204.12283 RDHQFKQIGNGIED-UHFFFAOYSA-N 3-Methylcytidine 7.046 258.10828 RDPUKVRQKWBSPK-ZOQUXTDFSA-N Phe-Leu 5.464 279.17007 RFCVXVPWSPOMFJ-STQMWFEESA-N Citrulline 8.817 176.10281 RHGKLRLOHDJJDR-BYPYZUCNSA-N gamma-Glutamyl-cysteine 9.074 251.06935 RITKHVBHSGLULN-ROLXFIACSA-N Pro-Gly 8.272 173.09206 RNKSNIBMTUYWSH-YFKPBYRVSA-N Leucine 6.989 132.10181 ROHFNLRQFUQHCH-UHFFFAOYSA-N Guanosine 5'-monophosphate 9.601 364.06506 RQFCJASXJCIDSX-UUOKFMHZSA-N Pro-Pro 7.954 213.12337 RWCOTTLHDJWHRS-YUMQZZPRSA-N trans-Nicotine-1'-oxide 6.255 179.11786 RWFBQHICRCUQJJ-TVKKRMFBSA-N Glutathione (reduced) 9.047 308.09061 RWSXRVCMGQZWBV-UHFFFAOYSA-N Ser-Arg 9.83 262.15094 RZEQTVHJZCIUBT-WDSKDSINSA-N Cytidine 5'-diphosphocholine 9.848 489.11456 RZZPDXZPRHQOCG-OJAKKHQRSA-N Ser-Lys 9.867 234.14474 SBMNPABNWKXNBJ-BQBZGAKWSA-N Gly-Asp 9.243 191.06615 SCCPDJAQCXWPTF-VKHMYHEASA-N N-Methyl-2-pyrrolidone 1.368 100.07569 SECXISVLQFMRJM-UHFFFAOYSA-N Leu-Arg 8.794 288.2027 SENJXOPIZNYLHU-IUCAKERBSA-N Pro-Gln 8.671 244.12907 SHAQGFGGJSLLHE-BQBZGAKWSA-N Guanylurea 5.838 103.06149 SQSPRWMERUQXNE-UHFFFAOYSA-N N-Acetylneuraminic acid 8.904 310.11295 SQVRNKJHWKZAKO-LUWBGTNYSA-N Adenosine 5'-diphosphoribose 9.857 560.07849 SRNWOUGRCWSEMX-TYASJMOZSA-N Ergothioneine 7.873 230.09546 SSISHJJTAXXQAX-ZETCQYMHSA-N Gly-Val 7.964 175.10765 STKYPAFSDFAEPH-LURJTMIESA-N Val-Ser 8.357 205.11823 STTYIMSDIYISRG-WDSKDSINSA-N Glycerophosphocholine 8.612 258.1098 SUHOQUVVVLNYQR-MRVPVSSYSA-N DL-Threonine methyl ester 4.904 134.08115 TVHCXXXXQNWQLP-UHFFFAOYSA-N Tyr-Gln 8.465 310.13943 UBAQSAUDKMIEQZ-QWRGUYRKSA-N Propionylcarnitine 6.309 218.13849 UFAHZIUFPNSHSL-MRVPVSSYSA-N Inosine 6.332 269.0878 UGQMRVRMYYASKQ-KQYNXXCUSA-N Lys-Glu 9.821 276.1553 UGTZHPSKYRIGRJ-YUMQZZPRSA-N Asp-Pro 9.087 231.09753 UKGGPJNBONZZCM-WDSKDSINSA-N Cytidine 3'-monophosphate 9.88 324.05899 UOOOPKANIPLQPU-AYZDMWBASA-N Val-Glu 8.308 247.12869 UPJONISHZRADBH-SVRRBLITSA-N Glu-Ser 9.402 235.09233 UQHGAYSULGRWRG-WHFBIAKZSA-N Thr-Asn 9.32 234.10826 UQTNIFUCMBFWEJ-IWGUZYHVSA-N Ile-Lys 8.918 260.19684 UWBDLNOCIDGPQE-GUBZILKMSA-N 3'-O-Methylguanosine 5.828 298.11441 UYARPHAXAJAZLU-KQYNXXCUSA-N Trimethylamine N-oxide (TMAO) 5.539 76.0757 UYPYRKYUKCHHIB-UHFFFAOYSA-N guanine 6.477 152.05659 UYTPUPDQBNUYGX-UHFFFAOYSA-N S-Lactoylglutathione 8.933 380.11194 VDYDCVUWILIYQF-CSMHCCOUSA-N N.alpha.-Acetyl-L-lysine 8.236 189.12323 VEYYWZRYIYDQJM-ZETCQYMHSA-N Cadaverine 9.039 103.12283 VHRGRCVQAFMJIZ-UHFFFAOYSA-N His-Val 8.68 255.14491 VLDVBZICYBVQHB-IUCAKERBSA-N Thr-Ala 8.483 191.10248 VPZKQTYZIVOJDV-LMVFSUKVSA-N Leu-Pro 7.26 229.15457 VTJUNIYRYIAIHF-IUCAKERBSA-N Flavin adenine dinucleotide 9.585 786.16364 VWWQXMAJTJZDQX-UYBVJOGSSA-N Ala-Glu 8.917 219.09747 VYZAGTDAHUIRQA-WHFBIAKZSA-N Tri(ethylene glycol) monoethyl ether 1.161 179.12773 WFSMVVDJSNMRAR-UHFFFAOYSA-N Glutamic acid 8.765 148.0603 WHUUTDBJXJRKMK-UHFFFAOYSA-N Ile-Asp 8.003 247.12874 WKXVAXOSIPTXEC-HAFWLYHUSA-N Ser-Gly 9.214 163.07129 WOUIMBGNEUWXQG-VKHMYHEASA-N Ala-Pro 8.108 187.10764 WPWUFUBLGADILS-UHFFFAOYSA-N His-Thr 9.504 257.12439 WRPDZHJNLYNFFT-DTLFHODZSA-N 5'-Methylthioadenosine 2.624 298.09668 WUUGFSXJNOTRMR-IOSLPCCCSA-N Arg-Ala 9.628 246.15598 WVRUNFYJIHNFKD-WDSKDSINSA-N Trigonelline 7.372 138.05495 WWNNZCOKKKDOPX-UHFFFAOYSA-N Arg-Leu 8.679 288.20282 WYBVBIHNJWOLCJ-DTWKUNHWSA-N Dicyclohexylamine 1.926 182.19031 XBPCUCUWBYBCDP-UHFFFAOYSA-N .beta.-Nicotinamide adenine dinucleotide phosphate 10.206 744.08228 XJLXINKUBYWONI-NNYOXOHSSA-N His-Phe 8.035 303.14493 XMAUFHMAAVTODF-STQMWFEESA-N (-)-Epigallocatechin 10.163 307.08292 XMOCLSLCDHWDHP-IUODEOHRSA-N Arg-Thr 9.699 276.16656 XNSKSTRGQIPTSE-VQVTYTSYSA-N Arg-Tyr 9.272 338.1821 XTWSWDJMIKUJDQ-RYUDHWBXSA-N Unknown 10 428.03659 null Arg-Gly 9.786 232.14023 XUUXCWCKKCZEAW-YFKPBYRVSA-N N-Acetylmethionine 3.025 192.06879 XUYPXLNMDZIRQH-UHFFFAOYSA-N Leu-His 8.703 269.16061 XWOBNBRUDDUEEY-UWVGGRQHSA-N Val-Gln 8.431 246.14473 XXDVDTMEVBYRPK-SVRRBLITSA-N N6,N6-dimethyllysine 9.255 175.14403 XXEWFEBMSGLYBY-ZETCQYMHSA-N Diethylene glycol monoethyl ether 1.146 135.10153 XXJWXESWEXIICW-UHFFFAOYSA-N Ser-Ser 9.423 193.08185 XZKQVQKUZMAADP-IMJSIDKUSA-N O-Phosphocholine 9.122 184.07306 YHHSONZFOIEMCP-UHFFFAOYSA-N Gly-His 9.74 213.0981 YIWFXZNIBQBFHR-LURJTMIESA-N 2'-Deoxyguanosine 6.556 268.1041 YKBGVTZYEHREMT-KVQBGUIXSA-N Thr-Lys 9.741 248.16039 YKRQRPFODDJQTC-CSMHCCOUSA-N Glutathione, oxidized 10.163 613.15875 YPZRWBKMTBYPTK-BJDJZHNGSA-N Val-Met 7.211 249.12654 YSGSDAIMSCVPHG-YUMQZZPRSA-N Ser-His 9.797 243.10869 YZMPDHTZJJCGEI-BQBZGAKWSA-N L-Saccharopine 9.804 277.13934 ZDGJAHTZVHVLOT-YUMQZZPRSA-N L-Arginine, methyl ester 7.726 189.13454 ZDLDXNCMJBOYJV-YFKPBYRVSA-N L-Glutamine 8.572 147.07631 ZDXPYRJPNDTMRX-UHFFFAOYSA-N S-Adenosyl-homocysteine 8.757 385.12863 ZJUKTBDSGOFHSH-WFMPWKQPSA-N Indole-3-acetamide 1.37 175.08643 ZOAMBXDOGPRZLP-UHFFFAOYSA-N Cys-Gly 8.341 179.04839 ZUKPVRWZDMRIEO-UHFFFAOYSA-N 2.566_102.05496 2.566 102.05496 null 7.076_186.06889 7.076 186.06889 null 7.17_186.076 7.17 186.076 null 7.28_206.10222 7.28 206.10222 null 7.439_244.07901 7.439 244.07901 null 8.425_366.13934 8.425 366.13934 null 8.584_384.14957 8.584 384.14957 null 8.887_365.10513 8.887 365.10513 null 8.932_402.09381 8.932 402.09381 null 8.949_365.10501 8.949 365.10501 null 9.542_243.0262 9.542 243.0262 null 9.658_521.06653 9.658 521.06653 null 9.66_283.01877 9.66 283.01877 null 9.812_243.02625 9.812 243.02625 null 9.813_283.01871 9.813 283.01871 null 10.034_589.04639 10.034 589.04639 null 10.418_341.00317 10.418 341.00317 null 10.25_341.0033 10.25 341.0033 9.619_115.08658 9.619 115.08658 null 9.667_413.25607 9.667 413.25607 null 9.771_136.06171 9.771 136.06171 null 9.815_127.03894 9.815 127.03894 null 9.835_289.16168 9.835 289.16168 null 9.905_96.04435 9.905 96.04435 null 9.905_138.05489 9.905 138.05489 null 9.985_187.00002 9.985 187.00002 null 10.178_423.23267 10.178 423.23267 null 1.052_136.07567 1.052 136.07567 null 1.064_190.12585 1.064 190.12585 null 1.2_195.08763 1.2 195.08763 null 1.237_186.11246 1.237 186.11246 null 1.297_291.19855 1.297 291.19855 null 1.357_172.09677 1.357 172.09677 null 1.8_121.03964 1.8 121.03964 null 1.887_180.10184 1.887 180.10184 null 2.882_138.09126 2.882 138.09126 null 2.936_132.10184 2.936 132.10184 null 3.89_136.07568 3.89 136.07568 null 4.179_105.06987 4.179 105.06987 null 4.502_203.13884 4.502 203.13884 null 4.633_221.09538 4.633 221.09538 null 4.978_136.06178 4.978 136.06178 null 5.382_136.07565 5.382 136.07565 null 5.48_130.08621 5.48 130.08621 null 5.533_182.16525 5.533 182.16525 null 5.667_120.06554 5.667 120.06554 null 5.824_262.11066 5.824 262.11066 null 5.867_240.10175 5.867 240.10175 null 6.203_94.06512 6.203 94.06512 null 6.33_137.04576 6.33 137.04576 null 6.348_177.08691 6.348 177.08691 null 6.507_461.33319 6.507 461.33319 null 6.522_623.31671 6.522 623.31671 null 6.836_120.08076 6.836 120.08076 null 6.909_106.08624 6.909 106.08624 null 6.967_244.09283 6.967 244.09283 null 7.002_113.10732 7.002 113.10732 null 7.028_178.08626 7.028 178.08626 null 7.189_322.05441 7.189 322.05441 null 7.207_479.26114 7.207 479.26114 null 7.233_144.10188 7.233 144.10188 null 7.253_158.1003 7.253 158.1003 null 7.278_262.06851 7.278 262.06851 null 7.467_185.11473 7.467 185.11473 null 7.853_236.07149 7.853 236.07149 null 7.86_184.09438 7.86 184.09438 null 7.863_241.1544 7.863 241.1544 null 7.875_187.11307 7.875 187.11307 null 7.885_126.02197 7.885 126.02197 null 7.897_219.13376 7.897 219.13376 null 7.959_222.99767 7.959 222.99767 null 7.997_282.14227 7.997 282.14227 null 8.092_91.05209 8.092 91.05209 null 8.108_335.09457 8.108 335.09457 null 8.224_209.10313 8.224 209.10313 null 8.38_361.20786 8.38 361.20786 null 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