#METABOLOMICS WORKBENCH bcdefelice_20230623_143124 DATATRACK_ID:4110 STUDY_ID:ST002747 ANALYSIS_ID:AN004455 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 NEGATIVE 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_Neg_Inf1_QE2_HILIC_023 VIAH002H_Neg_Inf2_QE2_HILIC_027 VIAH002H_Neg_Inf3_QE2_HILIC_017 VIAH002H_Neg_Inf4_QE2_HILIC_025 VIAH002H_Neg_Inf5_QE2_HILIC_013 VIAH002H_Neg_M1_QE2_HILIC_009 VIAH002H_Neg_M2_QE2_HILIC_011 VIAH002H_Neg_M3_QE2_HILIC_021 VIAH002H_Neg_M4_QE2_HILIC_029 VIAH002H_Neg_M5_QE2_HILIC_015 VIAH002H_BK_1_Neg_QE2_HILIC_007 VIAH002H_BK_2_Neg_QE2_HILIC_019 VIAH002H_BK_3_Neg_QE2_HILIC_031 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_D3-Alanine iSTD 3517746 3869486 2670975 3273403 3925786 2619550 3124882 4322656 3276558 2944093 1777163 1861558 3865723 1_D3-Glutamic acid iSTD 40988644 36466608 27891530 38665304 30487380 27166456 29879076 36094892 36743732 31438228 86209088 86041792 87296360 1_Glutamine_d5 65638004 73049696 62505064 74964400 71379472 68165256 68144080 78338328 80180240 67878832 106617944 107091800 117506240 1_d5_Hippuric Acid 66328812 58396528 50140056 60959732 68562496 51851696 67266480 75713768 48082692 68746008 32607808 39929284 44988012 1_CUDA 3951290 3723988 4526449 4200024 4341912 4568114 4346707 4470098 3265503 3627426 6227217 5515241 5282570 Met-Glu 50866 55708 63381 66101 143242 122810 201208 93789 62687 137993 0 0 0 Pro-Ser 648849 707835 530000 864288 877798 894081 993187 1056224 1110244 1011519 0 0 0 L-ISOLEUCINE 170090 264897 206762 161570 163182 169805 156463 120132 146104 188154 9278 0 3296 Tyr-Leu 186767 106183 228602 244754 347097 241379 391436 372166 356986 319977 0 0 0 L-Threonine 20345696 27511846 19039376 19598516 19382618 14422087 17740718 16481017 16358030 18924990 175324 201370 286954 N-Lauroylsarcosine 435860 1315194 237587 97174 189886 137419 103493 123577 103664 103693 95209 106325 223760 beta-Nicotinamide adenine dinucleotide 6856991 7255304 5553916 7616951 6953190 6387090 8465553 8107496 7291281 6939252 0 2657 1886 Glu-Lys 975743 974125 934709 1150782 1086310 829873 1025303 1073557 1099713 1054433 0 0 3839 Thr-Glu 234218 191255 85376 201368 242475 101756 343215 264401 161043 256417 0 0 1547 5-trans-Prostaglandin D2 2274856 4079859 3194951 2411842 3002894 1403693 1334521 1809238 1187868 1391234 0 0 0 Malic acid 559363 1025777 1218871 733271 957351 2147838 1177840 853550 1107755 905174 11844 146688 129219 D-FRUCTOSE 1671535 1967270 1356496 2009002 1707446 1637115 2298229 2264596 2339202 2427222 26198 5327 3570 L-Cysteine-glutathione disulfide 4941346 3153192 1986738 2186540 2333286 1121985 2846098 2362408 2247748 2688966 0 12049 15766 NADH 516199 801249 651948 645266 475075 878730 736092 581005 536122 660682 0 0 0 Cyclic adenosine diphosphate ribose 757031 815945 646145 837935 771058 725925 976872 939369 798764 788584 0 0 0 4-Nitrophenol 6422431 7994272 10233226 7759937 7816552 11310858 6414206 5419140 7499607 5018128 1886236 1672356 1340514 Ala-Thr 440726 336370 252542 373502 427985 346287 550478 533407 434407 472210 0 0 0 3'-Sialyllactose 432816 418319 399064 376550 410343 331568 431500 391507 334605 460944 0 0 0 Asp-Glu 180080 178382 144337 163495 182204 194051 227944 222327 245526 270168 0 0 0 L-Aspartic acid 11892011 16081838 33318950 12552043 11315879 29053772 14288949 13744583 38819432 13905258 2651 467942 568421 Ile-Gln 608753 802810 866534 933426 1140102 866153 1378907 986150 821930 915154 0 0 3605 Carnosine 213009 227061 226267 314024 290388 233564 274196 256148 227381 250488 1445 0 1812 Ala-Ala 904244 966639 803239 898314 845470 573436 1080762 965146 893071 1015677 12616 6973 0 .beta.-Glycerophosphate 3180406 5538134 5766396 5875550 4777130 6481968 5607740 4849566 4978296 5595072 8391 22668 16227 Uridine 5'-monophosphate 7354743 10926901 7630148 7970032 8033434 7577165 8151973 9728456 8399592 8631875 0 146163 152738 UDP-xylose 1099638 1131163 1292312 1135876 1205830 1429138 1456969 1294992 1160900 1313368 0 0 0 Uridine 14650777 12102768 10379648 10926750 13239675 11841135 16109537 17866210 16143710 20563236 2904 11757 3823 Phospho(enol)pyruvic acid 12667380 20741234 17290814 21108816 20080936 22743872 24088230 23436138 20798462 26149646 3185 31672 22270 N.epsilon.-Acetyl-L-lysine 132479 1269348 108129 121614 172203 140066 165728 142318 113709 129248 0 2873 6668 N-Acetyl-D-galactosaminitol 2870832 3646860 2812800 2899895 2820620 3299390 3835158 3290799 3327338 3406585 0 0 0 Hypoxanthine 16374363 20330916 21513130 20115720 21501022 28778728 25456142 26785822 26675078 30206372 7400 13154 11794 Asp-Asp 748705 1048156 767427 846251 744281 875577 786842 893721 1099078 853046 0 1975 3670 Phe-Tyr 361096 259720 290636 262215 345832 371518 639172 521724 391861 503702 0 0 0 D-Pantothenic acid 11221772 14888518 13702952 15616206 16242332 19761148 22220218 20101800 15299542 21688168 0 0 5357 Val-Phe 651964 551099 862612 785940 953129 936800 1723884 1300884 859584 1432766 0 0 0 Phe-Phe 107213 91367 143244 110021 164093 131960 253921 152662 139889 189517 0 0 0 Pro-Asp 963796 1239046 895111 1412703 1362199 1242999 1462662 1684950 1379144 1555093 6300 8057 9394 Dihydroxyacetone phosphate 12476469 23561282 21456034 20671380 14494695 23269338 23017372 16731705 20366872 23685218 10394 105157 67835 Inosine-5'-monophosphate 235282 694945 401647 259012 204438 480157 599920 450862 269417 381575 0 1717 0 Val-Thr 2403776 3429272 2648500 3548153 3863133 3383033 5101835 3641736 2420552 3093398 8932 12255 21679 D-2-Phosphoglyceric acid 4825410 7937560 7292596 8046102 6608884 5336526 8608899 8453233 7022681 8754051 5951 494547 289185 D-(+)-Trehalose 634286 875720 529364 588074 571742 478662 579743 568630 538168 605400 120419 25977 31419 Uridine diphosphate glucuronic acid 23407984 23994496 27971194 26581884 29574438 38933852 40220744 31058380 28560710 33292732 0 2365758 2692479 N-Acetyl-D-lactosamine 4231748 4847164 3634835 4497071 3529944 2535713 3805170 4379775 3716537 3868607 0 0 0 Histidine 3892906 4287463 2952772 3349312 3796678 2983828 4201062 4362512 3661438 4407236 3773 64332 142339 Uridine 5'-diphosphoglucose 24974276 29910594 25927708 26623502 29181354 23522302 29072406 31296126 27572826 27300504 0 5620 8714 4-Pyridoxate 91753 117217 86488 123424 118556 206539 214764 153673 188348 209552 0 0 0 Glucose-1-phosphate 30124196 33530630 35026860 47621404 34985848 49212572 39989284 40736988 50636240 45652032 1265 92898 116287 Ile-Asn 243130 277719 231066 253250 308463 204530 371494 319167 232501 312994 0 0 1502 Gly-Glu 192535 240486 377186 261948 209213 457406 204939 226942 594441 214602 2270 3065 2568 Phe-Val 161596 137697 168366 158760 237481 161433 236383 232441 160735 249002 0 0 0 Cytidine-5'-monophosphate 631497 1021073 688586 744817 625892 668667 766348 976974 857966 825379 0 52557 54455 Gly-Lys 746805 545425 792146 791554 897457 730856 1536832 1108972 1084508 1343355 0 1352 2748 DL-Cystathionine 1293559 1743193 1150492 1350011 1205993 786464 1181847 1119934 719701 1003456 0 0 1256 Ser-Val 1587112 1657011 2302368 2007614 2560693 2596118 5398560 2930446 2921426 3103896 3524 19259 24121 Val-Gly 164280 215320 187615 226330 279900 258380 378604 266782 177488 241488 0 0 0 Uracil 1685433 2470607 1865000 1519384 1595684 2905647 2866662 3014818 3109384 3512972 45044 61330 65319 Val-Lys 429273 430947 432781 476785 667066 392192 859843 634591 547898 551712 0 0 0 Glu-Thr 676078 820917 619412 728643 441735 721289 818871 634559 525625 480384 2601 0 1895 4-Hydroxyphenyllactic acid 1522698 2345308 1867088 2148854 1968902 2463961 2691189 2702880 1877590 2382514 0 3634 4419 Lactic acid 206981664 309782656 286723616 273652704 239749264 336410656 363288704 358835072 301112288 366932192 2222139 12445187 34604200 Leu-Gln 317050 347254 335152 391151 426103 320241 668938 481805 376093 411736 0 0 0 N-Acetylhistidine 244828 393516 303709 380919 444977 425493 580315 476545 378715 445802 5309 15930 22013 Succinic acid 97494648 130187792 148132016 111794744 145442080 202022416 157067424 162300112 146239488 164188768 2279968 1960854 1928551 Citric acid 11458751 19443030 4965346 13839112 10587286 1632002 9125203 13756648 7838130 12675897 82782 1124215 749725 Val-Val 546764 431549 336383 433015 472215 333134 565764 575211 448796 560866 0 0 0 N-Acetylalanine 3691096 4122853 4099128 5067954 5618254 6868396 7462818 6820056 6732982 7555916 47031 50931 42771 Ribose-5-phosphate 874353 1215964 1056048 1060597 967680 1229976 1400526 1319731 1276760 1529412 1221 176400 161176 D-Ribulose 5-phosphate 2987063 3341018 6042573 3191550 2988406 8740249 4195278 5224317 7860351 5278332 5251 23836 20667 Leu-Leu 3171062 2772267 3510118 3748848 4129998 3620370 7067764 4729790 4114700 5252091 0 0 0 Cystine 313075 187508 109007 118753 137010 105530 178741 127964 102570 168857 3315 5665 8800 Uridine-5-diphosphoacetylglucosamine 44749084 47915960 53500812 51009788 50663096 50789684 45586856 48979628 46145808 47069332 0 14805 14417 2-Hydroxyquinoline 222525 263369 265463 230820 187796 262938 212026 152289 227815 191472 43531 53214 51364 Urocanic acid 5737971 19088030 1083848 738238 1064962 782094 13346804 811201 928711 389808 512190 636891 1545556 Guanosine 5'-diphospho-beta-L-fucose 603205 692939 479385 605423 601286 540544 581552 544266 524399 583914 0 0 0 Xanthine 3493410 5293560 3877041 3515408 4072216 6767800 7518074 6386602 7550984 8618884 14751 26879 27367 Ser-Tyr 171127 164640 190273 199681 245797 172267 309079 222918 203665 268813 0 0 1846 Tyr-Thr 637515 784384 810748 848116 1049496 994460 1229447 881556 852405 850620 0 0 0 Glu-Gln 439829 1108524 604958 597933 575265 217054 212219 203273 156422 148596 0 0 0 Leu-Asn 563534 615600 616437 683212 827939 703659 1232969 859824 605520 813468 0 0 0 Serine 5873321 6839684 4556084 4658856 5121417 4512528 5179479 3824257 4025251 4243688 627920 606291 844857 Guanosine 5'-diphosphate-D-mannose 225856 247543 226524 239577 232036 285256 237972 251842 200409 242902 0 0 0 vanillin 158786 194760 284680 140671 147819 283567 154478 103375 152206 96662 42671 39736 33818 Phe-Gly-Gly 260002 266316 378234 260111 332728 415754 460757 267566 312580 329837 0 0 0 D-Glucose-6-phosphate 5896896 8544217 6614912 6221068 5317022 5914368 6195132 7194895 5811026 7076418 0 31511 27094 D-Erythrose-4-phosphate 441889 678040 751595 407270 457442 1005130 887570 603502 528718 731513 3229 4322 6275 N,N-Dimethylarginine 766275 815325 1263436 1153611 982537 883149 532630 448310 908183 544906 0 0 0 Guanosine 707016 645674 565914 702023 563626 611880 743169 866788 831157 1006095 0 0 0 .alpha.-L-Asp-L-Lys 226379 262237 223615 296692 307666 252534 279185 294835 332827 336031 0 1996 0 Val-Asp 3027907 2687614 2633723 3011443 3399307 2286232 4037051 4125702 3565864 4522966 0 1874 2618 Isocitric acid 3600974 5147929 2709305 4042136 3984262 722423 3354317 3391908 3093292 3970515 773908 1341380 1121226 Arginine 3745426 3718676 2675286 3175744 3685592 5864074 6340680 6793039 6183091 7517102 84847 87023 135520 Adenosine 493732 388829 392370 523016 453699 350541 462909 481960 400196 484559 0 0 0 N-Acetylaspartylglutamic acid 1409966 2177610 1874571 1813356 2015127 4232846 2540628 2119482 1793083 1926464 0 2409 0 N-Acetyl-aspartic acid 283386 361608 200132 240853 243373 261441 283196 262044 232451 251226 0 1519 0 Leu-Lys 161658 157472 216538 201647 205560 219214 195118 185377 301941 183989 0 0 0 L-.gamma.-Glutamyl-L-glutamic acid 395753 618522 507653 527672 461368 378429 479361 467362 340622 435480 0 0 0 3-Methyl-4-nitrophenol 328152 597668 388793 484638 519681 828748 467575 472278 709154 221155 161564 125830 152553 Val-Ile 2578252 1989100 1789114 2222850 2511424 1754590 3900378 3005760 2158564 3239955 0 0 0 Allantoin 1024171 1345660 1551718 1424215 1575398 1832150 1362312 1231853 1440143 1326247 11929 18752 8564 Pseudouridine 363176 128712 174447 87970 85974 131058 277336 113011 175803 469490 0 0 0 N-Formylmethionine 822682 869830 785811 960850 1065590 985659 1076611 1059358 957145 1131185 15778 8957 4869 Pro-Glu 449995 531333 459677 570460 833269 847251 1026868 816893 641789 1131396 0 0 0 Alanine 1077636 1731237 1086276 1384550 1373276 1401076 1733848 1789956 1558392 1714016 16311 16544 16306 Thr-Pro 520324 610915 339692 526483 517396 490342 767278 813377 666814 853327 0 0 0 Met-Asp 62952 80807 88755 106798 156695 110969 276179 152210 110622 262117 0 0 0 D-Arabinonic acid 1082428 1399636 945100 1235158 1224151 1192674 1618298 1673021 1203500 1699038 6089 0 0 Ala-Lys 285899 255930 280592 320154 414313 342466 668683 478884 410518 587500 0 0 0 Tyr-Asp 619871 639680 491912 577499 711530 535491 641009 700158 544871 767984 0 0 1484 Glyceric acid 98600 188341 296763 209080 211948 377700 310153 210737 244996 253645 70898 69824 86652 D-Gluconic acid 4944729 5544630 4126422 4688003 4920709 2506723 4076653 4540538 5457078 4331808 13813 86472 36431 Coenzyme A 382632 727898 366628 616529 315615 38485 321941 609949 968713 667616 0 27029 58439 Citrulline 7258526 9607309 5484549 6395529 6161023 212056 338230 234517 230710 189889 206960 171664 304315 gamma-Glutamyl-cysteine 130889 378451 206670 200252 202741 299929 137084 147021 151043 156323 0 14025 12630 Fructose-1,6-bisphosphate 928310 5214842 4607908 3787686 3330282 6929373 5272740 2227950 4130529 6211698 6595 188016 115708 Guanosine 5'-monophosphate 1014209 1571368 1326740 1370088 1109236 1173910 1168565 1570653 1241077 1313049 0 150446 158578 Glutathione (reduced) 39970572 93564696 68130752 53993320 90796104 102543256 87908448 84172328 101578976 87477944 70021 5804840 7365505 N-Acetylneuraminic acid 2691989 3544389 2616196 3515628 3481422 2157464 4660965 4223567 3014894 4733830 7130 17875 8358 Adenosine 5'-diphosphoribose 1994564 3313994 4017000 2805148 3353076 4146135 3120560 2948985 2670583 3411386 0 32301 32358 Gly-Val 669373 717752 663362 726837 882602 725810 875519 837344 736501 924290 0 1714 1557 Val-Ser 2642367 2784441 2323108 2813862 2561349 1946630 3317400 4084922 3318520 3221484 1797 1872 3319 Tyr-Gln 199159 193722 211400 231544 306846 240440 401680 313466 244536 349328 0 0 0 Adenosine 5'-monophosphate 4907034 8660634 7169374 6050309 5019462 4354694 5802778 5673266 4905454 4998944 10719 616434 636215 2,4-Dinitrophenol 1661934 1951245 2566687 2205919 2080418 3303786 2342071 1703124 2006136 1790020 96456 113469 146494 16-Hydroxyhexadecanoic acid 2954214 3896466 11952623 6142731 6373500 9242647 6323426 5684058 8708037 8029568 163511 100916 81662 Inosine 6210015 8117190 9791563 8580864 7968961 9931050 8742522 10369899 9313442 12198376 0 5777 3403 Val-Glu 1974598 2077481 1670434 2366648 2524229 1726574 3599992 3208882 2374816 3226632 0 0 0 Guanine 964361 909794 592464 792135 798694 842881 895024 1271109 1313273 1415927 8228 10584 15240 2-Keto-L-gulonic acid 851053 904847 787226 999159 1466877 847959 901771 743559 664891 855047 10811 14339 5764 S-Lactoylglutathione 1586369 4450666 6688172 6021679 2286847 6638230 3636317 2574006 4018716 3593780 2576 0 0 Thr-Ala 176663 187994 239864 225829 408328 302953 642229 420590 326495 676494 0 1576 0 Hypotaurine 638557 1470261 959959 1156187 1159214 1170757 1429639 1188216 1198976 1342841 0 0 0 Flavin adenine dinucleotide 701826 980788 793541 956930 979633 984268 1018399 980569 914149 982043 0 0 0 Ala-Glu 1483660 1601570 1806626 1704039 1430398 1113648 2226768 2136730 3729870 2184541 0 0 1849 Glutamic acid 109637168 148368608 108340816 117479856 98518568 102178272 124242136 121741688 103847752 119140624 140511 262654 559192 Val-Asn 649790 730813 778147 856702 1027149 781310 1176405 1098674 841551 1017016 0 0 0 Ile-Phe 677279 585192 744319 733271 910278 751591 1354444 1098820 830225 1099026 0 0 0 Ala-Pro 651643 819271 523980 816161 957729 1012341 1418863 1310646 1248894 1264757 4671 5512 3478 Arg-Leu 148091 151142 294461 263991 264802 334499 379844 349929 403398 296903 0 0 0 Ala-Asp 652792 616179 35119 574818 480304 17883 499256 496691 86724 477817 0 0 0 Val-Leu 2596116 2201691 2635034 2769624 3495585 2687754 6577109 3870202 3340636 5426457 0 0 0 Leu-Ser 297275 351816 292427 303131 342292 310000 424709 314367 328434 322593 0 2914 3952 .beta.-Nicotinamide adenine dinucleotide phosphate 1170534 2011272 1611210 1947041 1016580 637832 1650144 1702160 1751010 1622896 0 5510 15192 Taurine 494852 745595 363847 461635 472011 616028 671933 604793 664760 704092 1680 1643 1692 Adenosine 5'-diphosphate 972502 1296609 1070062 1283874 920610 55576 1085220 1190928 867025 1112159 0 102993 131406 N-Acetyl-L-methionine 801113 1110506 893774 1063480 1301945 1406899 1842483 1871758 1382387 1938973 0 0 0 Val-Gln 388379 437588 502971 495287 688004 552734 1124616 700574 574468 1016416 0 0 0 Glu-Pro 401710 410816 315699 402231 423180 464580 517848 491509 515794 477865 0 0 0 Thr-Lys 190220 158039 187448 213726 232036 168556 314119 238660 223853 275660 0 0 0 Gly-Gly 223283 263038 458325 328439 296766 552130 288948 336448 772541 321941 36016 23056 21897 Glutathione, oxidized 10564497 11337882 4993888 12101628 8585257 4433059 9994137 9823393 7634804 9304169 0 32660 48547 .alpha.-L-Glu-L-Tyr 468717 393987 456802 507732 541176 425901 769864 684190 543669 821536 0 0 0 2-Mercaptobenzothiazole 1611506 2083504 5402273 810280 1917004 16401038 927604 2600319 1217521 792139 799830 28700 1506005 L-Glutamine 25729680 32155128 26640978 29334420 28122074 19268232 23081222 21532950 18810446 20280722 30386 59449 77059 S-Adenosyl-homocysteine 378921 625823 612988 567458 459421 630300 590060 620959 654102 604408 0 0 0 Fructose-1-phosphate 1943749 3736786 2747426 2700470 2061878 2201958 2619098 2501762 2341319 2766395 0 28651 25798 Cys-Gly 3604364 4857896 9057780 3065940 11013821 10394959 18356860 10324739 9264016 15393363 19888 960267 918380 Asp-Leu 265852 331562 292966 380961 446444 401282 429791 403131 406946 440383 0 0 0 8.823_219.09859 676110 484426 387011 563958 398412 237742 516613 721941 803042 468451 0 0 0 8.018_259.12985 538673 600126 494742 494852 431461 472386 584281 476982 413306 460435 0 0 0 7.889_128.03514 771736 1022046 420298 500793 499274 458151 558051 484916 529020 477762 99464 99850 78216 8.113_215.10365 665931 864485 507381 807496 1007541 885349 1257695 1097594 1099861 1051436 0 0 0 7.204_151.06105 166547 197087 157732 179127 172097 239375 237665 209873 201425 249257 9769 7403 4812 7.641_222.09818 422317 528416 283373 516913 374936 542354 414907 452370 406727 482837 0 0 0 7.875_179.05603 561200 561110 383532 560164 661043 532379 532662 531713 583117 551058 10582 3605 3536 7.876_181.07164 3774356 4397512 3115310 3687382 4154528 3894142 4471587 3843386 3797224 4289758 778 4187 6431 8.082_261.02859 491707 785818 804411 836554 783242 1076366 854510 655986 760386 614990 21917 45009 3002 8.426_496.12869 419826 496377 349075 465289 364993 333017 301868 396247 399792 381128 0 0 0 8.427_428.14096 3880539 4028570 2656751 3714913 2741818 2122757 2540341 3297080 3040192 2878608 0 0 0 8.578_418.11221 590725 555816 591290 717812 633397 524231 727521 735420 639847 656380 20233 4094 5138 8.589_428.14111 798137 939841 828187 1053888 976603 782162 991178 1107919 782575 995457 0 0 0 8.605_195.05096 2011199 3510245 1757682 2444950 2628202 2958908 5287640 3924188 2002246 4382196 10964 167091 79043 8.852_195.05099 9273356 12436463 4015088 8920336 10765244 1471332 10203615 10709233 4771398 13327730 17235 65526 24356 8.954_377.08572 688327 643204 313700 427006 249172 116928 278966 508921 546129 339163 29082 5305 8858 9.535_338.98874 1002800 1011276 1174900 1204446 1465147 1009981 1944431 1362614 930274 1771414 7615 315754 177671 9.538_241.01186 1827616 2054457 2040965 2265904 2370513 2118619 3417381 2750621 2591712 3371960 41878 34494 33973 9.639_258.03842 1087969 1189795 895292 1073772 1055323 990003 1085095 1158981 792099 969127 0 0 0 9.659_519.05225 2871745 3805466 5952332 6289412 4471818 7465304 4791809 5106448 8986142 5616988 0 0 0 9.832_519.052 279585 588376 355150 451049 241859 254589 231044 431142 323356 451775 0 0 0 10.067_259.02249 1558935 1409670 1606637 1524026 1620810 1150930 2452537 2407610 1936036 2475572 0 20910 25552 10.252_338.9888 6182341 20106948 11491343 22975148 6832394 145884 18960550 16926902 9904939 23149632 1680 217558 202013 10.415_338.98889 1352940 3498241 3639760 3644094 2317711 493893 4035784 3680804 2197478 3757868 1858 152770 176397 1.112_150.00179 1461987 1472352 2513498 1245272 1884010 2994969 1670721 1294144 1839529 1436032 127806 151048 174218 1.161_351.21774 573580 996645 858081 618268 676321 605985 296892 256315 349334 273815 0 0 0 1.291_353.23331 269559 558792 500792 335491 428675 290878 226164 142887 220239 166379 0 0 0 1.446_157.05058 581032 508847 630340 591364 773404 685666 814997 871903 476925 703864 120059 119182 159626 1.574_131.0713 442140 768980 474608 429338 520404 572847 585464 499959 382766 526035 140878 85131 190489 3.42_203.03464 626636 618811 426849 522198 446369 386824 524183 676167 520406 558920 18975 65862 30284 3.487_187.04184 24012742 30741208 27664950 28019546 24650588 23636320 37046760 33347468 29662336 34246524 5169 150614 707857 5.67_277.15573 232468 214997 292871 329023 358341 254111 451665 379778 272890 353058 0 0 0 5.779_160.06155 998663 1000711 969225 1231057 1190298 1042541 1422068 1146320 1002215 1332246 3594 3576 6294 6.197_316.16653 125357 116951 142917 127162 162375 132818 229695 167409 147489 181713 0 0 0 6.323_261.12784 101186 80012 141610 100073 144357 138385 253711 168523 158510 230337 0 0 0 6.603_261.12781 164810 220894 271461 293455 262405 287512 323323 260243 217258 313490 0 0 0 7.984_166.97501 116968 156247 207592 109439 117611 235868 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1953978 0 0 0 5.434_379.07535 1572686 927095 2000210 1477040 2447980 1250599 4231742 2991669 2479025 2797608 0 0 0 6.4_522.28387 2521779 2520138 4369118 3332943 4255512 2985723 2589888 2357766 2464760 2801444 0 0 0 5.367_540.33099 1579112 2104244 4749576 2816625 3069535 3458699 2411432 2212474 2837722 2445642 0 0 0 7.286_260.07196 3907758 4927463 4118641 3533555 2697416 3307625 3842298 2849592 3295374 3989076 0 0 0 7.538_656.88556 4049169 4044955 3161949 3644404 3724780 3163698 4474534 5218096 3410463 3961492 0 0 0 1.318_384.93533 3100988 2492556 854207 4008393 1592288 660594 1561480 5414410 3263691 3048417 0 0 0 8.656_641.13239 4323998 5811624 4988812 5112833 4823772 1844058 5070416 4927173 4658226 4910736 0 0 0 9.146_573.96649 4254040 4027120 0 3636068 3981534 0 5524600 6081042 0 5131913 0 0 0 9.162_586.85455 6108951 4017585 0 4724457 4119338 0 4974516 5457918 0 4644476 0 0 0 6.882_182.83441 5576396 5144763 4807742 5392981 5308532 4393039 5650725 5498693 6183048 6221053 0 0 0 6.442_621.30493 4566670 4844140 6670348 6143838 5929884 5216874 5165446 4711140 4431658 5638761 0 0 0 9.143_475.98956 5485382 5707093 0 5142191 5280654 0 7044308 7828285 0 6974610 0 0 0 8.77_316.04382 3747596 8203983 7198480 6536083 4703448 6773844 7411994 5638858 6294344 7634406 0 0 0 7.524_588.89801 7482741 6853090 5598509 6676508 6630390 5724908 7911874 9502238 6070400 7571661 0 0 0 9.143_378.01263 7208715 6937395 0 6806190 6629872 0 8753314 10111954 0 9218590 0 0 0 9.07_474.05902 2163376 10656046 4301618 6334948 4352608 2916592 4416122 7770754 9093433 7821534 0 0 0 6.456_231.04442 3689796 4509456 7073458 6366230 4355524 9359788 10766454 9049399 4698052 10924012 0 0 0 8.106_357.10397 10439196 11042004 7597433 9090947 9204109 5647733 11383288 12149850 10004239 11109957 0 0 0 7.528_520.9101 10326218 9632917 7783934 8988580 9232946 7708644 11051378 12613424 8471575 9797301 0 0 0 6.531_599.32062 9282055 10205436 12250613 11192364 11937539 10365136 13598041 9808132 8960650 12424995 0 0 0 9.161_488.87729 15266289 10497579 0 12586453 10876883 0 13091551 14301640 0 12504327 0 0 0 8.679_490.06064 5616880 17361090 15236691 13589494 8654167 18056226 14048941 9203030 17469200 11517654 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Average Rt(min) Average Mz INCHIKEY 1_D3-Alanine iSTD 8.099 91.0592 Internal Standard 1_D3-Glutamic acid iSTD 8.764 149.06454 Internal Standard 1_Glutamine_d5 8.59 150.09305 Internal Standard 1_d5_Hippuric Acid 2.94 183.08221 Internal Standard 1_CUDA 1.133 339.26547 Internal Standard Met-Glu 8.196 277.08636 ADHNYKZHPOEULM-BQBZGAKWSA-N Pro-Ser 8.605 201.088 AFWBWPCXSWUCLB-WDSKDSINSA-N L-ISOLEUCINE 7.18 130.0872 AGPKZVBTJJNPAG-UHFFFAOYSA-N Tyr-Leu 6.63 293.15076 AUEJLPRZGVVDNU-STQMWFEESA-N L-Threonine 8.254 118.05088 AYFVYJQAPQTCCC-UHFFFAOYSA-N N-Lauroylsarcosine 1.239 270.20755 BACYUWVYYTXETD-UHFFFAOYSA-N beta-Nicotinamide adenine dinucleotide 9.758 662.10266 BAWFJGJZGIEFAR-NNYOXOHSSA-N Glu-Lys 9.823 274.14093 BBBXWRGITSUJPB-YUMQZZPRSA-N Thr-Glu 9.087 247.09352 BECPPKYKPSRKCP-XAHCXIQSSA-N 5-trans-Prostaglandin D2 1.372 351.2178 BHMBVRSPMRCCGG-RTYMFESYSA-N Malic acid 9.582 133.01419 BJEPYKJPYRNKOW-UHFFFAOYSA-N D-FRUCTOSE 8.847 179.05605 BJHIKXHVCXFQLS-ZXEDONINSA-N L-Cysteine-glutathione disulfide 10.107 425.0809 BNRXZEPOHPEEAS-UHFFFAOYSA-N NADH 9.636 664.11835 BOPGDPNILDQYTO-NNYOXOHSSA-N Cyclic adenosine diphosphate ribose 9.758 540.05353 BQOHYSXSASDCEA-AUFQSWFVSA-N 4-Nitrophenol 1.057 138.01958 BTJIUGUIPKRLHP-UHFFFAOYSA-N Ala-Thr 8.691 189.088 BUQICHWNXBIBOG-LMVFSUKVSA-N 3'-Sialyllactose 9.734 632.20477 CILYIEBUXJIHCO-KZWSUNNPSA-N Asp-Glu 9.486 261.07272 CKAJHWFHHFSCDT-WHFBIAKZSA-N L-Aspartic acid 9.182 132.03012 CKLJMWTZIZZHCS-UHFFFAOYSA-N Ile-Gln 8.096 258.14584 CNPNWGHRMBQHBZ-ZKWXMUAHSA-N Carnosine 9.6 225.0992 CQOVPNPJLQNMDC-ZETCQYMHSA-N Ala-Ala 8.342 159.07747 DEFJQIDDEAULHB-IMJSIDKUSA-N .beta.-Glycerophosphate 8.999 171.00629 DHCLVCXQIBBOPH-UHFFFAOYSA-N Uridine 5'-monophosphate 9.115 323.02859 DJJCXFVJDGTHFX-XVFCMESISA-N UDP-xylose 9.982 535.03729 DQQDLYVHOTZLOR-NJOHNOIZSA-N Uridine 4.932 243.06224 DRTQHJPVMGBUCF-XVFCMESISA-N Phospho(enol)pyruvic acid 9.097 166.97495 DTBNBXWJWCWCIK-UHFFFAOYSA-N N.epsilon.-Acetyl-L-lysine 8.081 187.10872 DTERQYGMUDWYAZ-ZETCQYMHSA-N N-Acetyl-D-galactosaminitol 7.288 222.09825 DWAICOVNOFPYLS-OSMVPFSASA-N Hypoxanthine 4.94 135.0312 FDGQSTZJBFJUBT-UHFFFAOYSA-N Asp-Asp 9.609 247.05713 FRYULLIZUDQONW-IMJSIDKUSA-N Phe-Tyr 6.615 327.13495 FSXRLASFHBWESK-HOTGVXAUSA-N D-Pantothenic acid 3.357 218.10335 GHOKWGTUZJEAQD-UHFFFAOYSA-N Val-Phe 6.579 263.14011 GJNDXQBALKCYSZ-NWDGAFQWSA-N Phe-Phe 5.789 311.14017 GKZIWHRNKRBEOH-HOTGVXAUSA-N Pro-Asp 8.576 229.08289 GLEOIKLQBZNKJZ-WDSKDSINSA-N Dihydroxyacetone phosphate 8.767 168.99066 GNGACRATGGDKBX-UHFFFAOYSA-N Inosine-5'-monophosphate 9.241 347.0394 GRSZFWQUAKGDAV-KQYNXXCUSA-N Val-Thr 8.078 217.11931 GVRKWABULJAONN-VQVTYTSYSA-N D-2-Phosphoglyceric acid 9.601 184.98557 GXIURPTVHJPJLF-UWTATZPHSA-N D-(+)-Trehalose 8.954 387.11453 HDTRYLNUVZCQOY-LIZSDCNHSA-N Uridine diphosphate glucuronic acid 10.266 579.0274 HDYANYHVCAPMJV-LXQIFKJMSA-N N-Acetyl-D-lactosamine 8.423 418.1124 HESSGHHCXGBPAJ-ZBELOFFLSA-N Histidine 9.419 154.06213 HNDVDQJCIGZPNO-YFKPBYRVSA-N Uridine 5'-diphosphoglucose 10.047 565.04785 HSCJRCZFDFQWRP-JZMIEXBBSA-N 4-Pyridoxate 2.712 182.04591 HXACOUQIXZGNBF-UHFFFAOYSA-N Glucose-1-phosphate 9.657 259.02234 HXXFSFRBOHSIMQ-VFUOTHLCSA-N Ile-Asn 8.242 244.13026 HZYHBDVRCBDJJV-HAFWLYHUSA-N Gly-Glu 9.137 203.06734 IEFJWDNGDZAYNZ-BYPYZUCNSA-N Phe-Val 6.129 263.14017 IEHDJWSAXBGJIP-RYUDHWBXSA-N Cytidine-5'-monophosphate 9.575 322.04446 IERHLVCPSMICTF-XVFCMESISA-N Gly-Lys 9.801 202.11971 IKAIKUBBJHFNBZ-LURJTMIESA-N DL-Cystathionine 9.863 221.06009 ILRYLPWNYFXEMH-UHFFFAOYSA-N Ser-Val 8.101 203.10374 ILVGMCVCQBJPSH-WDSKDSINSA-N Val-Gly 8.083 173.09302 IOUPEELXVYPCPG-LURJTMIESA-N Uracil 2.433 111.02 ISAKRJDGNUQOIC-UHFFFAOYSA-N Val-Lys 9.363 244.16655 JKHXYJKMNSSFFL-IUCAKERBSA-N Glu-Thr 9.377 247.09352 JSIQVRIXMINMTA-ZDLURKLDSA-N 4-Hydroxyphenyllactic acid 3.631 181.05049 JVGVDSSUAVXRDY-UHFFFAOYSA-N Lactic acid 3.523 89.02439 JVTAAEKCZFNVCJ-UHFFFAOYSA-N Leu-Gln 7.996 258.14594 JYOAXOMPIXKMKK-YUMQZZPRSA-N N-Acetylhistidine 8.119 196.07266 KBOJOGQFRVVWBH-ZETCQYMHSA-N Succinic acid 3.858 117.01922 KDYFGRWQOYBRFD-UHFFFAOYSA-N Citric acid 9.578 191.01965 KRKNYBCHXYNGOX-UHFFFAOYSA-N Val-Val 7.257 215.13995 KRNYOVHEKOBTEF-YUMQZZPRSA-N N-Acetylalanine 4.718 130.0509 KTHDTJVBEPMMGL-UHFFFAOYSA-N Ribose-5-phosphate 9.315 229.01176 KTVPXOYAKDPRHY-AIHAYLRMSA-N D-Ribulose 5-phosphate 9.131 229.01176 KTVPXOYAKDPRHY-SOOFDHNKSA-N Leu-Leu 6.049 243.17139 LCPYQJIKPJDLLB-UWVGGRQHSA-N Cystine 9.912 239.01659 LEVWYRKDKASIDU-IMJSIDKUSA-N Uridine-5-diphosphoacetylglucosamine 9.909 606.07471 LFTYTUAZOPRMMI-MPIASZHXSA-N 2-Hydroxyquinoline 1.075 144.04541 LISFMEBWQUVKPJ-UHFFFAOYSA-N Urocanic acid 3.509 137.03554 LOIYMIARKYCTBW-OWOJBTEDSA-N Guanosine 5'-diphospho-beta-L-fucose 10.1 588.0755 LQEBEXMHBLQMDB-KQMGBUCFSA-N Xanthine 5.608 151.02606 LRFVTYWOQMYALW-UHFFFAOYSA-N Ser-Tyr 8.28 267.09866 MALNXHYEPCSPPU-ZJUUUORDSA-N Tyr-Thr 8.092 281.11417 MFEVVAXTBZELLL-GGVZMXCHSA-N Glu-Gln 9.573 274.1044 MGHKSHCBDXNTHX-WDSKDSINSA-N Leu-Asn 8.126 244.13019 MLTRLIITQPXHBJ-BQBZGAKWSA-N Serine 8.655 104.03529 MTCFGRXMJLQNBG-UHFFFAOYSA-N Guanosine 5'-diphosphate-D-mannose 10.245 604.07031 MVMSCBBUIHUTGJ-UUWGOFOASA-N vanillin 1.054 151.03998 MWOOGOJBHIARFG-UHFFFAOYSA-N Phe-Gly-Gly 7.833 278.11462 NAXPHWZXEXNDIW-UHFFFAOYSA-N D-Glucose-6-phosphate 9.813 259.02243 NBSCHQHZLSJFNQ-DVKNGEFBSA-N D-Erythrose-4-phosphate 7.984 199.00131 NGHMDNPXVRFFGS-IUYQGCFVSA-N N,N-Dimethylarginine 8.956 201.13574 NWGZOALPWZDXNG-UHFFFAOYSA-N Guanosine 7.197 282.08435 NYHBQMYGNKIUIF-UUOKFMHZSA-N .alpha.-L-Asp-L-Lys 9.901 260.12518 OAMLVOVXNKILLQ-BQBZGAKWSA-N Val-Asp 8.333 231.09857 OBTCMSPFOITUIJ-FSPLSTOPSA-N Isocitric acid 8.772 191.01962 ODBLHEXUDAPZAU-UHFFFAOYSA-N Arginine 9.488 173.10426 ODKSFYDXXFIFQN-BYPYZUCNSA-N Adenosine 4.966 266.08945 OIRDTQYFTABQOQ-KQYNXXCUSA-N N-Acetylaspartylglutamic acid 8.166 303.08356 OPVPGKGADVGKTG-UHFFFAOYSA-N N-Acetyl-aspartic acid 7.873 174.04056 OTCCIMWXFLJLIA-BYPYZUCNSA-N Leu-Lys 9.11 258.18234 OTXBNHIUIHNGAO-UWVGGRQHSA-N L-.gamma.-Glutamyl-L-glutamic acid 9.402 275.08853 OWQDWQKWSLFFFR-WDSKDSINSA-N 3-Methyl-4-nitrophenol 1.046 152.03522 PIIZYNQECPTVEO-UHFFFAOYSA-N Val-Ile 6.598 229.15569 PNVLWFYAPWAQMU-CIUDSAMLSA-N Allantoin 5.651 157.03661 POJWUDADGALRAB-UHFFFAOYSA-N Pseudouridine 7.028 243.06226 PTJWIQPHWPFNBW-GBNDHIKLSA-N N-Formylmethionine 3.907 176.03847 PYUSHNKNPOHWEZ-YFKPBYRVSA-N Pro-Glu 8.486 243.09865 QLROSWPKSBORFJ-BQBZGAKWSA-N Alanine 8.086 88.04039 QNAYBMKLOCPYGJ-REOHCLBHSA-N Thr-Pro 8.242 215.10376 QOLYAJSZHIJCTO-VQVTYTSYSA-N Met-Asp 8.234 263.0708 QTZXSYBVOSXBEJ-WDSKDSINSA-N D-Arabinonic acid 8.581 165.04036 QXKAIJAYHKCRRA-JJYYJPOSSA-N Ala-Lys 9.688 216.13533 QXRNAOYBCYVZCD-BQBZGAKWSA-N Tyr-Asp 8.361 295.09351 QZOSVNLXLSNHQK-UWVGGRQHSA-N Glyceric acid 8.096 105.01929 RBNPOMFGQQGHHO-UHFFFAOYSA-N D-Gluconic acid 9.034 195.05089 RGHNJXZEOKUKBD-SQOUGZDYSA-N Coenzyme A 9.69 382.55051 RGJOEKWQDUBAIZ-DRCCLKDXSA-N Citrulline 8.821 174.08827 RHGKLRLOHDJJDR-BYPYZUCNSA-N gamma-Glutamyl-cysteine 9.07 249.05492 RITKHVBHSGLULN-ROLXFIACSA-N Fructose-1,6-bisphosphate 8.739 338.98886 RNBGYGVWRKECFJ-ARQDHWQXSA-N Guanosine 5'-monophosphate 9.602 362.05084 RQFCJASXJCIDSX-UUOKFMHZSA-N Glutathione (reduced) 9.051 306.07648 RWSXRVCMGQZWBV-UHFFFAOYSA-N N-Acetylneuraminic acid 8.91 308.09882 SQVRNKJHWKZAKO-LUWBGTNYSA-N Adenosine 5'-diphosphoribose 9.858 558.06445 SRNWOUGRCWSEMX-TYASJMOZSA-N Gly-Val 7.966 173.09303 STKYPAFSDFAEPH-LURJTMIESA-N Val-Ser 8.367 203.10373 STTYIMSDIYISRG-WDSKDSINSA-N Tyr-Gln 8.468 308.12515 UBAQSAUDKMIEQZ-QWRGUYRKSA-N Adenosine 5'-monophosphate 9.025 346.05576 UDMBCSSLTHHNCD-KQYNXXCUSA-N 2,4-Dinitrophenol 1.066 183.00462 UFBJCMHMOXMLKC-UHFFFAOYSA-N 16-Hydroxyhexadecanoic acid 1.155 271.22797 UGAGPNKCDRTDHP-UHFFFAOYSA-N Inosine 6.272 267.07352 UGQMRVRMYYASKQ-KQYNXXCUSA-N Val-Glu 8.306 245.11424 UPJONISHZRADBH-SVRRBLITSA-N Guanine 6.484 150.04204 UYTPUPDQBNUYGX-UHFFFAOYSA-N 2-Keto-L-gulonic acid 8.548 193.03529 VBUYCZFBVCCYFD-NUNKFHFFSA-N S-Lactoylglutathione 8.936 378.09784 VDYDCVUWILIYQF-CSMHCCOUSA-N Thr-Ala 8.487 189.08809 VPZKQTYZIVOJDV-LMVFSUKVSA-N Hypotaurine 8.078 108.01243 VVIUBCNYACGLLV-UHFFFAOYSA-N Flavin adenine dinucleotide 9.587 784.1507 VWWQXMAJTJZDQX-UYBVJOGSSA-N Ala-Glu 8.913 217.08293 VYZAGTDAHUIRQA-WHFBIAKZSA-N Glutamic acid 8.769 146.04575 WHUUTDBJXJRKMK-UHFFFAOYSA-N Val-Asn 8.583 230.1145 WITCOKQIPFWQQD-FSPLSTOPSA-N Ile-Phe 6.194 277.15579 WMDZARSFSMZOQO-WCFLWFBJSA-N Ala-Pro 8.101 185.09306 WPWUFUBLGADILS-UHFFFAOYSA-N Arg-Leu 8.674 286.18829 WYBVBIHNJWOLCJ-DTWKUNHWSA-N Ala-Asp 9.035 203.06726 XAEWTDMGFGHWFK-IMJSIDKUSA-N Val-Leu 6.529 229.15569 XCTHZFGSVQBHBW-IUCAKERBSA-N Leu-Ser 7.894 217.11948 XGDCYUQSFDQISZ-BQBZGAKWSA-N .beta.-Nicotinamide adenine dinucleotide phosphate 10.212 742.06903 XJLXINKUBYWONI-NNYOXOHSSA-N Taurine 7.875 124.00727 XOAAWQZATWQOTB-UHFFFAOYSA-N Adenosine 5'-diphosphate 10.235 426.02237 XTWYTFMLZFPYCI-KQYNXXCUSA-N N-Acetyl-L-methionine 3.059 190.05429 XUYPXLNMDZIRQH-UHFFFAOYSA-N Val-Gln 8.43 244.13023 XXDVDTMEVBYRPK-SVRRBLITSA-N Glu-Pro 8.671 243.09851 YBTCBQBIJKGSJP-BQBZGAKWSA-N Thr-Lys 9.736 246.14583 YKRQRPFODDJQTC-CSMHCCOUSA-N Gly-Gly 8.998 131.04622 YMAWOPBAYDPSLA-UHFFFAOYSA-N Glutathione, oxidized 10.165 611.14502 YPZRWBKMTBYPTK-BJDJZHNGSA-N .alpha.-L-Glu-L-Tyr 8.342 309.10925 YSWHPLCDIMUKFE-QWRGUYRKSA-N 2-Mercaptobenzothiazole 1.084 165.97894 YXIWHUQXZSMYRE-UHFFFAOYSA-N L-Glutamine 8.585 145.0618 ZDXPYRJPNDTMRX-UHFFFAOYSA-N S-Adenosyl-homocysteine 8.758 383.11447 ZJUKTBDSGOFHSH-WFMPWKQPSA-N Fructose-1-phosphate 9.559 259.02249 ZKLLSNQJRLJIGT-UYFOZJQFSA-N Cys-Gly 8.356 177.03387 ZUKPVRWZDMRIEO-UHFFFAOYSA-N Asp-Leu 8.079 245.11427 ZVDPYSVOZFINEE-BQBZGAKWSA-N 8.823_219.09859 8.823 219.09859 null 8.018_259.12985 8.018 259.12985 null 7.889_128.03514 7.889 128.03514 null 8.113_215.10365 8.113 215.10365 null 7.204_151.06105 7.204 151.06105 null 7.641_222.09818 7.641 222.09818 null 7.875_179.05603 7.875 179.05603 null 7.876_181.07164 7.876 181.07164 null 8.082_261.02859 8.082 261.02859 null 8.426_496.12869 8.426 496.12869 null 8.427_428.14096 8.427 428.14096 null 8.578_418.11221 8.578 418.11221 null 8.589_428.14111 8.589 428.14111 null 8.605_195.05096 8.605 195.05096 null 8.852_195.05099 8.852 195.05099 null 8.954_377.08572 8.954 377.08572 null 9.535_338.98874 9.535 338.98874 null 9.538_241.01186 9.538 241.01186 null 9.639_258.03842 9.639 258.03842 null 9.659_519.05225 9.659 519.05225 null 9.832_519.052 9.832 519.052 null 10.067_259.02249 10.067 259.02249 null 10.252_338.9888 10.252 338.9888 null 10.415_338.98889 10.415 338.98889 null 1.112_150.00179 1.112 150.00179 null 1.161_351.21774 1.161 351.21774 null 1.291_353.23331 1.291 353.23331 null 1.446_157.05058 1.446 157.05058 null 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8.656 641.13239 null 9.146_573.96649 9.146 573.96649 null 9.162_586.85455 9.162 586.85455 null 6.882_182.83441 6.882 182.83441 null 6.442_621.30493 6.442 621.30493 null 9.143_475.98956 9.143 475.98956 null 8.77_316.04382 8.77 316.04382 null 7.524_588.89801 7.524 588.89801 null 9.143_378.01263 9.143 378.01263 null 9.07_474.05902 9.07 474.05902 null 6.456_231.04442 6.456 231.04442 null 8.106_357.10397 8.106 357.10397 null 7.528_520.9101 7.528 520.9101 null 6.531_599.32062 6.531 599.32062 null 9.161_488.87729 9.161 488.87729 null 8.679_490.06064 8.679 490.06064 null METABOLITES_END #END