#METABOLOMICS WORKBENCH tcavallo_20160825_055845 DATATRACK_ID:709 STUDY_ID:ST000453 ANALYSIS_ID:AN000709 PROJECT_ID:PR000350 VERSION 1 CREATED_ON August 25, 2016, 2:40 pm #PROJECT PR:PROJECT_TITLE Metabolic Adaptation of Staphylococcus aureus to Host Immunity PR:PROJECT_SUMMARY Staphylococcus aureus infections are difficult to treat given the drug-resistant PR:PROJECT_SUMMARY nature of this bacterium. Methicillin-Resistant Staphylococcus aureus (MRSA) is PR:PROJECT_SUMMARY considered the single most deadly bacterial infection in the United States. The PR:PROJECT_SUMMARY bacterium resists nearly every aspect of innate immunity, including the PR:PROJECT_SUMMARY cytotoxic effects of nitric oxide (NO?) which is an innate immune effector PR:PROJECT_SUMMARY produced by phagocytes in response to infection. NO? interferes with various PR:PROJECT_SUMMARY metabolic pathways in pathogens by reacting with redox centers of multiple PR:PROJECT_SUMMARY enzymes. We have demonstrated that S. aureus NO?-resistance is essential for PR:PROJECT_SUMMARY full virulence. We have also shown that S. aureus NO-resistance is predicated on PR:PROJECT_SUMMARY the abundance of glucose, which may explain exacerbated S. aureus disease PR:PROJECT_SUMMARY outcomes associated with diabetic patients having poorly controlled blood sugar. PR:PROJECT_SUMMARY Here we propose to employ metabolomics to probe the nature of the S. aureus PR:PROJECT_SUMMARY NO-resistant metabolic state. We will thereby bridge a fundamental gap in our PR:PROJECT_SUMMARY knowledge of S. aureus pathogenesis by defining metabolic pathways essential to PR:PROJECT_SUMMARY cause disease in immunocompetent hosts. These key metabolic pathways represent PR:PROJECT_SUMMARY important therapeutic targets for future research. Define the requirement for PR:PROJECT_SUMMARY glycolytic carbon/energy sources for the S. aureus NO-RMS: While S. aureus can PR:PROJECT_SUMMARY thrive on a variety of gluconeogenic carbon sources (e.g. amino acids, glycerol, PR:PROJECT_SUMMARY lactate etc.), none of these are capable of supporting NO?-resistance. We will PR:PROJECT_SUMMARY compare changes in intracellular metabolites in cells growing on gluconeogenic PR:PROJECT_SUMMARY carbon sources following NO?-exposure to elucidate what features of PR:PROJECT_SUMMARY gluconeogenesis are incompatible with NO?-resistance. The absolute requirement PR:PROJECT_SUMMARY for glycolytic carbon sources for NO-resistance is interesting given the PR:PROJECT_SUMMARY disproportionately poor disease outcomes of MRSA infections in diabetic patients PR:PROJECT_SUMMARY with elevated blood glucose. PR:INSTITUTE University of North Carolina at Chapel Hill PR:DEPARTMENT Department of Microbiology and Immnunology, UNC-CH PR:LAST_NAME Richardson PR:FIRST_NAME Anthony PR:ADDRESS 125 Mason Farm Rd, Marsico Hall 6209, Chapel Hill, NC 27599 PR:EMAIL anthony_richardson@med.unc.edu PR:PHONE 919-843-3654 #STUDY ST:STUDY_TITLE Metabolic Adaptation of Staphylococcus aureus to Host Immunity ST:STUDY_TYPE Metabolomics Analysis of Methicillin-Resistant Staphylococcus aureus (MRSA) to ST:STUDY_TYPE host immunity. ST:STUDY_SUMMARY This project is intended to study the metabolic adaptation of ST:STUDY_SUMMARY Methicillin-Resistant Staphylococcus aureus (MRSA) to host immunity. Because of ST:STUDY_SUMMARY the nature of the samples RTI RCMRC worked with Dr. Anthony R. Richardson so ST:STUDY_SUMMARY that the samples would be extracted at the University of North Carolina at ST:STUDY_SUMMARY Chapel Hill under the condition that were optimized by RTI RCMRC for broad ST:STUDY_SUMMARY spectrum metabolomics analysis. ST:INSTITUTE RTI International ST:DEPARTMENT RCMRC ST:LABORATORY NIH Eastern Regional Comprehensive Metabolomics Resource Core (RTI RCMRC) ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 E Cornwallis Road, Research Triangle Park, NC 27709 ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 29 ST:TOTAL_SUBJECTS 29 #SUBJECT SU:SUBJECT_TYPE Bacterial Cells SU:SUBJECT_SPECIES Staphylococcus aureus SU:TAXONOMY_ID 1280 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - CE_G_NO_5_16_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_5_16_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_5_16_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_3_24_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_3_24_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_3_24_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_G_AN_5_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_AN_5_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_AN_5_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_NO_2_13_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_2_13_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_2_13_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h SUBJECT_SAMPLE_FACTORS - CE_G_HY_6_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Hypoxic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_HY_6_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Hypoxic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_HY_6_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Hypoxic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_A_1_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_A_1_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_A_1_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_AA_P_A_4_A Cell:normal | Additive 1:AA | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_AA_P_A_4_B Cell:normal | Additive 1:AA | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_AA_P_A_4_C Cell:normal | Additive 1:AA | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_NO_0_25_9_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_0_25_9_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_0_25_9_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h SUBJECT_SAMPLE_FACTORS - CE_G_AN_NO3_7_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO3 | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_AN_NO3_7_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO3 | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_AN_NO3_7_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO3 | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_AA_NO_1_5_21_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_1_5_21_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_1_5_21_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_3_15_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_3_15_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_3_15_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_17_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_17_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_17_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_1_5_27_A Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_1_5_27_B Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_1_5_27_C Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_G_AN_NO2_8_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO2 | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_AN_NO2_8_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO2 | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_AN_NO2_8_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO2 | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_3_28_A Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_3_28_B Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_3_28_C Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_0_5_19_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_0_5_19_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_0_5_19_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_4_29_A Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:6 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_4_29_B Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:6 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_4_29_C Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:6 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_0_25_18_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_0_25_18_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_0_25_18_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_1_11_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_1_11_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_1_11_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_1_26_A Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_1_26_B Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h SUBJECT_SAMPLE_FACTORS - CE_mut_G_NO_1_26_C Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_4_25_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_4_25_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_4_25_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_5_23_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_5_23_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_5_23_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_2_5_14_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_2_5_14_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_2_5_14_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_1_20_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_1_20_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_1_20_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_1_5_12_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_1_5_12_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_1_5_12_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_22_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_22_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h SUBJECT_SAMPLE_FACTORS - CE_AA_NO_2_22_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_0_5_10_A Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_0_5_10_B Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h SUBJECT_SAMPLE_FACTORS - CE_G_NO_0_5_10_C Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h SUBJECT_SAMPLE_FACTORS - CE_AA_A_3_A Cell:normal | Additive 1:AA | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_AA_A_3_B Cell:normal | Additive 1:AA | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_AA_A_3_C Cell:normal | Additive 1:AA | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_P_A_2_A Cell:normal | Additive 1:Glucose | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_P_A_2_B Cell:normal | Additive 1:Glucose | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - CE_G_P_A_2_C Cell:normal | Additive 1:Glucose | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified SUBJECT_SAMPLE_FACTORS - Total_Pool_01 Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- SUBJECT_SAMPLE_FACTORS - Total_Pool_02 Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- SUBJECT_SAMPLE_FACTORS - Total_Pool_03 Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- SUBJECT_SAMPLE_FACTORS - Total_Pool_04 Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- SUBJECT_SAMPLE_FACTORS - Total_Pool_05 Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- #COLLECTION CO:COLLECTION_SUMMARY Cultures of S. aureus strain COL #TREATMENT TR:TREATMENT_SUMMARY Glucose NO 5 h AA NO 3 h Glucose Anaer Glucose NO 2 h Glucose Hypoxic Glucose TR:TREATMENT_SUMMARY Aerobic a.a. + Pyr Aer Glucose NO .25 h Glucose Anaerobic NO3 AA NO 1.5 h TR:TREATMENT_SUMMARY Glucose NO 3 h AA NO 2 h mut Gluc NO 1.5 h Glucose Anaerobic NO2 mut Gluc NO 3 h TR:TREATMENT_SUMMARY AA NO .5 h mut Gluc NO 4 h AA NO .25 h Glucose NO 1 h mut Gluc NO 1 h AA NO 4 h TR:TREATMENT_SUMMARY AA NO 2.5 h Glucose NO 2.5 h AA NO 1 h Glucose NO 1.5 h AA NO 2 h Glucose NO .5 TR:TREATMENT_SUMMARY h a.a. Aer Glucose + Pyruvate Aerobic #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Methylillin-resistant S. aureus (MRSA) bacterial culture extracts re-suspended SP:SAMPLEPREP_SUMMARY in water were provided to RTI RCMRC for analysis. These extracts were stored at SP:SAMPLEPREP_SUMMARY -80 °C upon arrival. For processing, samples were dried overnight on a SP:SAMPLEPREP_SUMMARY lyophilizer. The residue was then reconstituted with 150 µL of an ice-cold SP:SAMPLEPREP_SUMMARY solution of reconstitution buffer (0.005 mg/mL Tryptophan-d5 in 95:5 SP:SAMPLEPREP_SUMMARY Water:Methanol, v/v) and mixed on a multiple tube vortexer for 2 min at 5,000 SP:SAMPLEPREP_SUMMARY rpm. Then, the samples were centrifuged at room temperature for 4 min at 16,000 SP:SAMPLEPREP_SUMMARY rcf, and 100 µL of the supernatants were transferred to autosampler vials for SP:SAMPLEPREP_SUMMARY data acquisition. Whole study pooled QC samples were created by combining 40 µL SP:SAMPLEPREP_SUMMARY aliquot from each of the reconstituted samples into a 2 mL LoBind eppendorf SP:SAMPLEPREP_SUMMARY tube. The QC pooled sample was then vortexed for 15 sec and 100 µL of the total SP:SAMPLEPREP_SUMMARY study pooled QC samples were transferred to five pre-labeled autosampler vials. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity HSS T3 (100 x 2.1mm, 1.8um) CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 50 °C CH:SOLVENT_A Water with 0.1% formic acid CH:SOLVENT_B Methanol with 0.1% formic acid CH:COLUMN_PRESSURE 6,000-10,000 psi CH:INJECTION_TEMPERATURE 8 °C CH:ANALYTICAL_TIME 22 min CH:RANDOMIZATION_ORDER Yes #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Waters Synapt G2 Si QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples Total_Pool_01 Total_Pool_02 Total_Pool_03 Total_Pool_04 Total_Pool_05 CE_AA_A_3_A CE_AA_A_3_B CE_AA_A_3_C CE_AA_NO_0_5_19_A CE_AA_NO_0_5_19_B CE_AA_NO_0_5_19_C CE_AA_NO_0_25_18_A CE_AA_NO_0_25_18_B CE_AA_NO_0_25_18_C CE_AA_NO_1_5_21_A CE_AA_NO_1_5_21_B CE_AA_NO_1_5_21_C CE_AA_NO_1_20_A CE_AA_NO_1_20_B CE_AA_NO_1_20_C CE_AA_NO_2_5_23_A CE_AA_NO_2_5_23_B CE_AA_NO_2_5_23_C CE_AA_NO_2_17_A CE_AA_NO_2_17_B CE_AA_NO_2_17_C CE_AA_NO_2_22_A CE_AA_NO_2_22_B CE_AA_NO_2_22_C CE_AA_NO_3_24_A CE_AA_NO_3_24_B CE_AA_NO_3_24_C CE_AA_NO_4_25_A CE_AA_NO_4_25_B CE_AA_NO_4_25_C CE_AA_P_A_4_A CE_AA_P_A_4_B CE_AA_P_A_4_C CE_G_A_1_A CE_G_A_1_B CE_G_A_1_C CE_G_AN_5_A CE_G_AN_5_B CE_G_AN_5_C CE_G_AN_NO2_8_A CE_G_AN_NO2_8_B CE_G_AN_NO2_8_C CE_G_AN_NO3_7_A CE_G_AN_NO3_7_B CE_G_AN_NO3_7_C CE_G_HY_6_A CE_G_HY_6_B CE_G_HY_6_C CE_G_NO_0_5_10_A CE_G_NO_0_5_10_B CE_G_NO_0_5_10_C CE_G_NO_0_25_9_A CE_G_NO_0_25_9_B CE_G_NO_0_25_9_C CE_G_NO_1_5_12_A CE_G_NO_1_5_12_B CE_G_NO_1_5_12_C CE_G_NO_1_11_A CE_G_NO_1_11_B CE_G_NO_1_11_C CE_G_NO_2_5_14_A CE_G_NO_2_5_14_B CE_G_NO_2_5_14_C CE_G_NO_2_13_A CE_G_NO_2_13_B CE_G_NO_2_13_C CE_G_NO_3_15_A CE_G_NO_3_15_B CE_G_NO_3_15_C CE_G_NO_5_16_A CE_G_NO_5_16_B CE_G_NO_5_16_C CE_G_P_A_2_A CE_G_P_A_2_B CE_G_P_A_2_C CE_mut_G_NO_1_5_27_A CE_mut_G_NO_1_5_27_B CE_mut_G_NO_1_5_27_C CE_mut_G_NO_1_26_A CE_mut_G_NO_1_26_B CE_mut_G_NO_1_26_C CE_mut_G_NO_3_28_A CE_mut_G_NO_3_28_B CE_mut_G_NO_3_28_C CE_mut_G_NO_4_29_A CE_mut_G_NO_4_29_B CE_mut_G_NO_4_29_C Factors Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- Cell:- | Additive 1:- | Additive 2:- | Environment:- | NO status:- | Time:- Cell:normal | Additive 1:AA | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:AA | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:AA | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h Cell:normal | Additive 1:AA | Additive 2:none | Environment:undefined | NO status:NO | Time:4 h Cell:normal | Additive 1:AA | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:AA | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:AA | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO2 | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO2 | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO2 | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO3 | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO3 | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Anaerobic | NO status:NO3 | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Hypoxic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Hypoxic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:Hypoxic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:0.25 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2.5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:2 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:3 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h Cell:normal | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h Cell:normal | Additive 1:Glucose | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified Cell:normal | Additive 1:Glucose | Additive 2:pyruvate | Environment:Aerobic | NO status:not specified | Time:not specified Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1.5 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:1 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:5 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:6 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:6 h Cell:mutant | Additive 1:Glucose | Additive 2:none | Environment:undefined | NO status:NO | Time:6 h 14.46_389.1739m/z 20.18858131 14.14818181 27.63844793 19.18858621 21.55260893 174.6201027 186.5510083 170.4786835 201.3937586 196.7717666 205.8784571 134.6409781 151.2341577 133.3421582 18.33815219 22.59309252 17.91771094 51.00617647 55.54443043 45.78009547 151.274338 140.727943 152.0281644 215.9503313 198.1962579 216.7603764 155.2724773 154.3698117 165.0719378 227.3447176 209.7622312 169.9592141 176.9685818 184.3866619 164.8364981 172.9008141 195.6086685 196.1075619 122.1581452 167.9332597 157.1616728 117.6152325 120.7206971 102.6463263 194.8656695 200.3756061 215.0188539 184.6926401 185.4096044 174.9785968 166.887585 174.8178054 188.1365043 122.5580298 109.7033349 110.1794792 35.87551138 32.52909631 37.3860039 79.51891051 67.7197141 62.90912887 44.59044546 47.4504986 52.69972439 97.03974645 105.6350421 79.36143224 116.0515351 104.2710494 123.4947589 94.13772509 80.08738237 88.3347774 87.20483268 106.3347183 106.014506 136.0251019 129.6515216 133.5530887 67.79222984 94.10570785 87.38533616 76.19916524 84.76484669 90.73754367 145.1888637 147.3086912 152.6776803 137.8482752 143.4700381 120.1238564 11.26_930.6897m/z 92.70788692 36.71615694 21.96083545 97.9031727 61.99922944 106.0573142 29.07181104 57.13652385 3.669013219 239.0172857 185.5169154 120.2316549 62.95477523 108.1625629 95.6668431 114.328219 163.1023171 50.47309572 47.04427841 127.5907913 193.5216354 220.4885434 194.9891362 138.1906293 192.3801123 77.73995142 84.35889602 48.37370229 13.36487452 53.91614611 8.077801584 90.20940328 112.973049 62.40761861 56.70267892 87.88380356 159.0864607 28.51528488 100.8818932 122.7689246 71.97648024 140.9893991 160.5615777 136.5413462 62.90096486 20.49220491 88.85853376 24.17318938 36.83183928 140.7120592 217.9217226 162.8809336 60.04022428 3.201802596 63.42335943 76.59944858 119.290295 133.9209346 21.52349517 56.48360872 53.98135026 152.9997155 137.5116892 99.12663863 744.2961948 752.8458396 812.6524042 720.4252069 707.7008636 666.6081312 748.5683204 741.278171 651.0729355 715.4315851 658.5590244 714.0715104 6.47_946.6389m/z 21.04444537 26.70873748 38.45991787 25.78088495 96.54107869 73.38985796 59.8105117 19.34427682 48.6625318 25.34584422 702.0756154 767.460479 634.9029616 172.2097825 138.4525459 151.1274404 119.4988269 83.58523976 90.29059274 163.3803873 126.3570714 95.44413681 150.9992783 159.5184567 174.0905355 147.0261417 105.7470476 118.7922767 69.35229241 88.22239964 98.52843271 56.30261828 75.29523653 54.28858806 68.80683456 46.37710027 23.75205611 63.09503083 82.55320253 74.44528796 56.05392874 40.34612738 60.52405241 42.80679396 53.74137268 69.34886736 99.384127 139.5861486 138.7439235 147.4896907 118.4701723 95.35994725 93.90423132 137.3655061 109.6358432 131.76108 218.1592554 189.5220407 217.2489898 282.3029174 245.507497 246.3719161 132.9244212 181.0767039 149.2768675 199.324201 211.1567843 216.2023318 43.94483173 51.02986126 40.9197248 0.069308184 6.25_560.9514m/z 17.38555553 4.183649657 53.61485166 55.70072069 50.38199751 56.63498753 46.30503159 38.55603007 118.0433056 116.1316511 108.1082231 33.59384127 18.76977478 38.52159016 7.019646081 0.673868119 7.140675789 5.32659894 36.241163 36.61166157 36.7747416 48.32980328 18.78006759 49.77886219 123.6050026 136.9073729 132.2157774 23.37689805 6.896230967 18.61514625 210.2070581 214.2255263 190.4392771 118.010098 103.9841681 102.7788866 15.35045672 10.40121721 43.79512888 43.73644079 43.86492909 126.7818292 118.8157105 114.3173609 27.52680011 36.75207801 30.23497625 92.70840206 95.12534375 87.85409108 87.02507905 100.9507174 88.91511864 60.01283913 48.68335082 57.81613802 61.86516748 71.99527739 70.55058386 14.48102239 41.25329141 28.83669643 27.16083529 44.50067574 27.83915412 44.32939357 33.09811567 32.32679463 149.1521481 157.5382228 155.1650814 17.96344806 12.59587557 14.48426224 22.57364722 5.460188077 5.249113594 36.44394885 30.37429217 26.97845714 29.97138946 7.988028054 15.70779309 11.22_429.0560m/z 353.4164465 359.5133555 306.8585269 332.3289218 251.9230505 2066.211102 2255.037574 2199.535257 2880.045138 2841.414377 2858.23895 3481.626339 3429.990219 3666.176462 3016.739417 2941.893105 3197.210924 6.81_727.6324m/z 267.4442645 307.1754927 338.5328282 345.198655 328.1487715 7.21274517 0.261959404 0.368835291 0.214707827 0.195460663 0.057883092 4578.621288 4664.710945 4594.961765 4714.786957 4444.455621 4675.327768 1703.574072 1761.051728 1768.499295 1723.51876 1738.570783 1582.872069 10.10_820.7113m/z 28.20764902 42.44387249 35.68078553 43.67592151 86.17295029 31.78857233 113.3303185 121.2964899 145.7294255 58.2478357 48.713424 217.8765424 418.4003317 440.038467 97.03588692 90.52858303 71.50256774 58.70515063 61.26898193 62.07934444 27.43443301 47.45632476 64.78969311 121.3335195 28.92570871 52.58046728 49.19631401 63.19137054 17.33247437 77.12173431 88.77226702 64.15149642 35.14458085 85.34794564 52.10571982 49.91845374 42.48758933 14.86243287 30.81931569 44.35393487 99.3548178 56.25201197 64.12853858 63.16005563 71.0589753 53.14882611 87.47223764 28.36747682 19.45421594 62.40552673 76.75272746 137.5949232 76.75846569 70.02657757 74.02291896 104.3197768 77.08077428 65.41292158 72.36974633 60.33743685 16.46213833 20.13604927 78.55505145 49.56198925 19.92957622 19.09201912 22.89494583 162.4913396 22.10881773 109.2088484 17.19387812 22.09682157 57.18800837 107.5379184 32.63055074 32.73022316 58.84271788 113.0395169 57.07777643 92.80259168 90.64618632 93.62658543 123.5334644 119.0431414 63.70409686 47.89047062 59.73609393 11.22_431.0534m/z 239.8400726 253.4597721 189.3642171 213.4654793 171.9435172 1381.658933 1466.373451 1515.726847 1888.435286 1830.581045 1878.868972 2307.550254 2320.735208 2483.279316 2007.40351 1972.266218 2111.180457 2.54_213.1244m/z 245.0793338 270.6153556 267.4413588 280.5155241 279.5340639 4142.979082 4238.536963 4293.085908 1.090257634 42.39439022 33.15459865 46.58745993 11.58308289 20.21518321 17.8282213 0.206933445 4416.054928 4372.504621 4472.472226 1.841286461 3.76026951 0.026138096 2.060045517 0.665732648 5020.885999 5059.270197 4995.129994 0.200338202 2.11162416 0.70854571 0.250145137 0.002129888 0.902627143 4.206426535 2.181617394 0.000964625 0.125637931 0.121832273 0.005763449 0.16155391 0.250766088 0.034276622 4.469424208 2.45908694 0.417142414 0.032477116 1.75650016 0.592781971 0.009163621 0.873634608 6.81_710.0989n 207.9488187 206.3625955 197.2744759 180.330408 156.1458657 6.894145222 2674.525565 2755.718354 2756.681861 2681.13609 2659.965069 2755.933468 973.0409156 1060.616017 1035.754339 987.780318 962.6988292 910.4624845 6.94_736.8758m/z 6.403221419 18.24459905 6.925367011 21.98988906 33.77574084 19.32914117 50.94027012 36.97181317 44.62602036 31.87319027 92.17978702 101.2900433 112.4133004 42.55865599 55.50272406 43.54712658 49.64824561 7.35975865 134.5189453 136.2382863 135.966179 49.02316562 14.61652661 19.80984027 140.5714731 145.7791838 148.3930323 224.1150069 224.3059966 198.9161802 200.723138 213.1406641 212.4847032 38.48242206 54.27651572 37.16618481 127.5602206 87.68048944 123.7486373 16.08334089 11.52264141 51.41845151 56.5131299 63.44858816 132.0042878 105.8813767 117.7423931 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225.008975 207.1932084 238.9725781 240.4838673 227.199432 211.5410163 162.4435034 186.7795225 171.4156019 276.1979677 283.6239519 262.0282444 220.4827134 234.3965517 213.3271997 260.3834659 235.512536 224.0113222 196.4963981 208.726797 207.3591426 183.6784908 183.1260447 203.9016728 275.7287728 298.2463774 271.7115179 222.7481245 227.5105138 238.3922015 259.2092838 285.66661 280.4165528 175.2255482 204.2509199 198.3517053 271.0070065 299.2410325 269.9208314 172.9541736 177.8186405 204.565332 210.8682584 213.4965802 226.9334543 236.4967217 228.7701954 224.6220704 172.0558424 183.7623291 181.0079489 113.6442495 105.2621678 109.4883707 152.5913607 135.4280961 152.9457203 164.49308 150.395249 149.1312621 262.8288829 247.1686982 284.9094395 147.9860979 144.8479398 132.160915 195.72698 185.920769 195.1222777 148.0016653 168.5073576 150.4204277 189.7614626 192.0221689 204.0746142 6.17_728.5517m/z 2493.654721 2430.740592 2312.293234 2379.196436 2258.993339 448.7914675 493.6670566 461.9121846 613.8714062 590.735186 599.3658495 490.8380677 470.2084021 516.9024742 342.0725675 368.1338339 366.3649574 276.4716277 260.9964631 246.9131241 2855.368176 2939.866966 2921.705937 524.4402414 513.1634431 516.4044919 6055.213367 5850.881367 5734.337406 1204.862947 1144.449868 1292.143988 799.4220504 812.9457355 905.3684379 748.6471017 733.0791861 741.8496398 544.9642507 508.742771 525.836844 444.7286665 412.6080406 428.5772669 361.8071887 342.6629144 351.0052086 470.3810873 451.8572758 433.5225585 435.0333254 444.2481865 417.3151963 4203.26409 4365.095098 4161.543904 4574.119205 4743.371161 4694.674205 7312.03645 7298.972622 7607.421871 4738.296186 4724.721824 4725.381759 7402.028744 7007.497281 7230.007977 4960.665078 4905.498452 4951.178601 2511.046373 2620.11802 2633.945626 3461.838266 3475.934525 3572.746928 542.8208455 471.8775721 515.3939608 4869.828788 4992.668074 4888.879494 5230.725768 5108.342873 5314.141071 2207.048634 2174.957814 2168.17375 2189.639916 2233.064954 2110.65979 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54.08872459 65.38679427 44.49032258 34.4473929 47.41576701 100.4727101 93.83993871 94.72702598 73.30185908 73.27207436 69.52284457 98.82551213 106.673623 106.6894925 86.76371327 83.00719037 74.61719256 48.29336489 55.47669731 51.83220888 52.7373355 46.74898946 48.73350957 47.29487029 53.73504993 52.2113867 70.14823122 56.27190697 56.32512079 57.85319056 56.75899415 57.91592014 7.87_634.0149m/z 7.667549698 460.5804561 468.999875 439.8123253 431.3909451 417.2623623 436.1598278 931.4790235 969.7870575 983.4466863 704.3183493 664.5251977 631.2256394 2.84_523.0183m/z 146.1687307 156.90423 103.3952976 122.1519464 140.0047965 113.5982524 106.6997736 133.3295521 92.18651058 81.67240281 71.11095491 83.93044535 75.45409801 90.43645318 141.3109429 138.8874964 167.4112845 31.681662 48.16084429 58.98954826 43.10227158 54.84281582 38.58999051 172.1465931 185.4293268 164.8164864 28.12400947 14.88117734 22.09971609 77.3808973 83.77560004 73.37116442 71.35063721 86.18556235 83.47977652 242.9099761 246.0080426 252.027088 87.23373978 106.6259365 103.6814675 144.0321614 151.342686 137.8500325 232.5922223 264.3543599 236.7528751 233.2116303 218.8694383 232.5703033 192.2118232 231.6707196 218.1631041 83.65502103 78.35732527 66.82434249 114.3392411 116.5042481 123.843991 69.92800275 70.71888789 63.31797996 76.08253354 76.63752469 83.27227153 101.3864419 116.7204196 115.645873 143.5056108 144.5021498 125.0246932 146.9102272 129.2426865 138.7803459 145.9673922 147.0216747 128.6808534 86.636999 92.38601659 84.28278477 195.828238 189.9253169 183.4630574 156.5885223 159.491182 165.0308002 439.379947 423.2554199 399.5583938 390.927814 335.6521284 365.8404133 5.85_789.3883m/z 76.36384901 51.97008412 59.80952724 70.3277006 44.59106988 32.17467801 29.61698105 12.70206702 28.37467672 36.69307987 34.55310974 68.5590077 60.62244328 69.21417712 24.16828224 43.32576253 39.22042076 64.04867635 48.03399708 45.40922421 113.629239 99.29687045 89.73866805 88.98331589 71.20188373 84.57292364 43.65011882 35.36804132 31.00859184 109.0193094 124.9229972 137.6578667 120.3553211 124.0024922 131.1608752 38.89676927 23.02474244 34.9085314 53.74948692 68.15654739 44.66185874 27.16995241 11.66543085 29.87343229 23.60637882 16.92907093 11.3270557 28.50254571 25.2982495 44.16221108 36.29027447 84.30750816 61.11319363 84.69204604 174.6411767 165.3896538 162.111672 154.6402694 142.734199 160.3814736 289.4809932 288.12385 287.0502008 48.56101732 42.44366908 45.04653787 106.3714938 108.7737844 110.3874669 72.83319677 77.04181627 68.07786544 51.89273013 84.63568016 42.42779806 11.76537337 15.76401371 20.89769852 43.99094921 50.30919761 41.42013108 40.67402128 40.6902844 33.64310105 55.81542457 55.60548154 55.59047966 59.8407617 80.87972626 51.41723505 9.19_342.2623m/z 53.05353503 49.26510722 43.93469601 54.02538624 49.35950967 70.33704327 67.17931447 64.76312462 74.20742009 65.63473135 59.38471624 55.19232123 56.36845386 53.09216673 84.30921394 90.02732146 81.35498718 47.99270977 44.55374378 31.28962191 67.17477721 60.63093705 65.94590939 62.49868472 52.45324642 66.74424729 56.46027079 55.36716867 58.2538514 55.62180955 53.87134125 63.12608812 77.26539656 69.55201539 75.90037211 70.94328494 75.96333258 76.96727532 67.6659502 62.46091162 64.36242098 76.01915473 79.56921592 96.66082402 65.32310727 71.49026474 68.39918547 110.0719084 92.33749915 91.08550119 58.69522112 62.09794742 58.32747978 56.43015853 66.72365203 67.01775667 56.92416293 61.78288385 67.38401867 57.88173363 50.93518507 48.4744278 67.78101547 64.40152649 64.42261897 42.22997595 39.08258241 45.87612207 43.94491615 48.51054853 49.1375115 66.49285533 63.81028613 66.36673878 61.47027287 66.42613129 62.70757413 67.533398 64.12115476 64.82228392 24.18970737 11.5922569 12.30604411 30.47231665 29.80616917 27.70212643 25.52043933 23.92415247 21.25689228 17.1751288 13.76773547 19.70706259 12.54_337.2040m/z 56.87226976 58.13926386 60.39598717 78.29747932 76.14227605 81.0650812 92.14506271 73.34091179 78.17635838 92.27814414 119.6177879 77.95120053 68.44770588 83.2218184 91.01289651 66.8076536 84.41457396 66.05866161 93.54946494 68.3497088 89.6400983 83.93645382 98.40633919 56.08927899 61.69004617 45.9804155 72.20259329 81.02004426 86.30481481 75.72676646 80.39712783 85.63001339 77.68325359 86.04154013 76.94348783 97.53572921 70.68119143 68.67496569 52.52322166 62.95453009 79.16822451 98.72688838 126.6694969 124.5284606 72.68786122 73.00268983 56.3676535 83.64643637 78.59286702 81.03624571 91.93895589 73.86312341 66.77091483 87.15944786 70.62335295 73.09202404 56.64295984 64.76844205 64.19681292 72.45161728 89.38958218 57.41189466 67.87428397 86.13068966 77.60393732 40.45381264 47.37325551 41.81843704 40.96109973 32.7325739 30.55846681 57.41215252 50.12327875 52.65484575 56.45294268 54.68507486 57.15940788 94.55789886 97.33165149 69.86646021 40.6301205 41.00377513 52.08647241 50.22401122 55.39891122 57.528603 62.80968259 43.16238902 55.57996638 63.1954252 64.60680654 68.95275704 12.94_579.3596m/z 80.10570525 89.09257088 111.1267255 106.6091625 87.3750801 73.24779161 81.21497131 79.68069486 162.8150726 141.4059619 184.9719765 112.4819746 144.7794252 125.7109124 144.0222007 147.7498128 129.4358888 196.3816239 176.8359142 213.8313952 90.95593648 97.19934812 89.85637818 189.8786427 223.4531845 196.8626489 93.80160917 101.6794125 96.34803519 117.747708 133.6449979 147.1253927 164.9972873 138.0865589 143.1314836 102.7317047 89.81228158 102.6548634 82.15386938 80.98132549 96.96548783 67.9858503 54.97496792 59.46604838 48.03194432 58.64424842 55.60488072 74.21025958 60.0846756 68.51993281 98.11124627 105.182357 99.65230595 105.794997 129.1216609 122.2133369 96.69867989 96.07866819 87.79895833 116.6830178 118.8977062 114.9409853 102.7811301 127.4645182 103.4985501 93.66926839 98.54555755 93.45421596 61.18051565 58.6656686 65.275447 70.05674337 83.57092411 71.82761858 85.65124064 84.20900997 80.33832719 75.52910616 74.84181367 78.86719567 95.51131151 97.01938803 80.67617421 93.36977116 80.81256135 78.98192221 74.46662195 85.47392614 100.163843 106.4568515 115.9857974 137.3616961 9.35_264.2314m/z 51.29117161 54.38326625 56.82616142 48.08064691 48.78763237 57.92322283 53.81665249 40.21314497 76.89415978 69.04720109 73.61751424 33.30939715 35.93785368 31.74552389 67.69800298 68.21465728 67.0655091 38.57376634 33.76731382 32.73208746 50.20731788 47.73721931 49.02304361 109.929711 101.525075 107.4662158 62.3892915 59.844373 70.68071544 64.5785847 59.75016382 56.98390639 64.76315458 52.17638664 57.62677872 80.354186 61.16897207 83.80214063 60.30163293 60.63233518 59.21853081 45.58108865 39.96320492 39.3133194 56.38786257 60.72832812 54.61922443 57.26297927 51.94776124 60.80749339 41.44934397 37.71850928 39.50493646 48.2800455 51.79755127 47.58846139 53.33585195 66.31618185 62.7819344 43.24786885 44.42034093 47.58941346 32.21291452 38.72363501 36.31969736 69.28709824 65.47641315 59.46723336 49.622394 47.60957701 46.79472841 67.1435772 75.17282501 69.44377496 69.3066018 65.17393748 73.08530848 56.37404891 48.77131672 51.81048533 175.6832531 200.517136 198.3325975 61.39665306 69.40983404 60.1538531 6.23_963.0786m/z 127.0363189 101.0613905 80.9464068 59.69939753 56.95757294 33.16877966 13.94446281 13.72079798 17.01442194 28.93537677 15.51206566 68.38046666 72.67401537 66.66206017 39.6305669 23.40283616 14.68280838 15.04290637 298.1696175 331.3883324 274.0226726 148.0952133 156.6367692 161.6502034 123.7478942 130.1437528 147.4639853 387.2138784 364.7793689 377.7465052 299.6979462 288.3024165 301.0006018 127.6593311 126.9828817 103.9929608 71.8328382 63.45617474 59.33842265 18.38694742 31.5072069 27.8360036 26.84990721 40.33964695 16.36685126 23.79014737 38.20877716 43.09428989 37.04398372 146.0441184 156.8300424 131.2278339 154.3316286 138.7173093 153.6686746 303.1680086 258.3489893 259.8483923 147.0664534 136.7832335 113.5337505 288.1221942 289.5853713 280.4628837 141.7217881 128.6352898 132.1497274 166.1257938 173.6688007 142.1813391 45.06768688 40.39810994 80.6254449 223.7935569 259.8360159 223.1865293 266.41896 289.5657502 262.5906626 61.59000427 60.6472014 31.05111539 62.2651848 42.45206609 43.76679797 6.01_765.3771m/z 40.16126405 45.1983208 49.28697502 53.02229254 52.27494889 86.95854883 91.72668062 94.46106597 65.08492192 45.16482687 36.59100541 82.28957397 86.01586526 113.1717188 27.83677913 34.45272567 43.7673412 37.2225054 30.57611059 28.42248303 32.57189642 22.15131972 36.96450635 139.2808189 142.9341668 142.0677352 13.32692175 37.65985846 13.52757169 32.51294125 38.32367454 27.32949539 31.23714202 55.91741758 78.38888479 49.87094054 93.03778044 72.8497764 58.18395314 13.79160311 14.94564762 13.5797346 9.47646494 16.07288079 8.164188309 16.41001108 28.22211647 68.6194631 59.86076102 65.8385066 13.56393556 29.97378166 29.8315525 41.42134406 47.23483449 39.6132741 31.52509114 17.57978506 31.24958172 31.25648994 47.13814695 44.97435787 42.77068432 32.11518326 35.35848236 209.5469559 212.5336013 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213.894479 28.43381907 63.71224228 49.07606041 119.2896442 136.4403546 150.8856726 8.930541575 117.2110142 92.3125667 83.87819963 0.000481758 25.18453528 9.012847979 10.3161248 396.3429616 391.7964071 377.2916305 44.28277826 11.74311715 35.1091498 50.65692791 12.60251523 9.250417631 43.65497425 62.77171091 25.7277963 190.7555726 208.0136002 186.3803829 177.9652145 115.5370629 181.0970701 107.4827852 141.1132708 144.3457515 94.36344805 97.41447467 89.69705372 5.91_363.1644m/z 54.87123908 49.88295355 49.59866214 51.48079207 37.23387503 43.81625445 27.553984 38.23549665 56.10213538 36.80160135 52.61783301 35.42212078 33.32980244 27.14708283 31.11614754 60.05600771 51.97205629 342.4560307 352.3062434 308.3853987 50.39130508 52.41728073 43.66350636 34.59722789 41.38545834 47.41135232 49.87514518 40.50934131 37.31818001 46.58756037 43.11099483 35.52256815 33.4796215 49.15054171 48.17633091 46.97568916 39.09121722 42.91116233 56.41263983 54.72059662 52.04964876 61.44817914 67.6915834 68.80682087 79.73825081 83.4853138 77.85782824 76.94780073 75.5204866 72.7987357 43.0112771 49.78445077 56.84914546 25.07000485 33.68771184 29.39713648 31.25855274 44.50728772 51.1267236 31.14036091 18.55453966 38.31378041 32.50352943 23.45271712 24.91266844 34.00418839 29.51516484 27.83942018 29.36509761 31.73897264 34.3332606 30.89112979 30.02606402 26.74111707 32.93068483 24.92531238 23.05810876 23.73104672 21.688856 21.8559481 58.6198852 63.43198166 67.20380871 57.00882869 57.3023268 50.15069048 46.57520277 42.16591039 31.29901499 42.18056591 40.41967807 41.44713066 3.70_779.5309m/z 112.3728919 121.0329716 115.6300461 115.3294384 114.3651052 177.9930566 203.4281239 202.278553 195.938361 196.7793406 184.4363219 210.5639709 256.1945536 235.6156263 316.8206859 314.793565 344.5467633 61.2719739 61.40508477 58.28798793 279.5311033 275.2326749 267.2007499 124.8949732 124.079612 144.3404251 113.5413527 143.5021871 124.2470917 241.3588046 239.5679979 232.369451 193.3541506 194.8213404 218.2029823 163.9052665 166.4091569 160.1827838 320.8467828 252.0684185 292.6278414 139.7612603 164.6941073 145.8785829 189.1797327 194.1421979 180.0960548 176.6457609 167.1980162 191.9559787 148.147117 153.1229568 147.7032026 180.5725983 170.227185 167.9226749 84.38133604 79.53911887 67.89487205 90.25332558 78.023232 86.38986271 150.8089667 135.6930406 145.0701868 130.8984493 141.5323474 121.4002829 57.3587259 56.81376845 53.03309899 182.2345566 180.6483062 179.9685817 164.867043 178.8893603 152.7093218 261.0202155 250.3548984 268.1126305 45.3051653 59.0547745 61.9088966 8.06_791.8886m/z 16.30781497 46.34334624 5.463694362 64.07088866 125.0009728 15.82327831 10.64098584 23.10417834 40.8710878 16.38864796 26.87830551 33.66845665 7.064647932 12.61884964 0.639995055 15.28386561 49.5997572 46.94158771 75.08251229 36.02980991 59.94760814 63.17807949 76.60589443 32.34993943 24.69255165 58.67606322 86.96346663 233.551382 282.309669 297.9891079 137.6706457 309.2950673 336.3004897 686.4455512 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239.1321895 139.8554898 140.1805634 146.0716811 161.1881521 173.0115708 159.6427647 185.9007571 164.9910463 174.7941232 477.3897114 482.3806036 491.2862015 349.7370901 316.2379553 362.3472017 305.4206558 391.3381853 335.171923 610.0641739 646.5964131 637.383015 283.5409632 299.3819353 289.8564199 320.1228343 341.2455026 324.1054644 977.5565144 1014.788984 1018.953928 275.8205825 280.6608893 276.0961806 587.5200697 605.7764158 581.6484722 408.4177932 416.9830215 412.0998835 574.145188 532.9924957 528.0003066 379.1228472 363.097692 386.56445 156.8285546 156.8749324 175.9069075 880.1218369 876.927574 867.9917494 1233.83043 1165.975253 1202.29935 1417.009053 1499.536401 1455.253902 909.0688124 878.5393562 818.1200356 7.45_407.1696m/z 87.65874269 64.24835643 55.33111978 45.84768823 43.27052638 106.1151938 97.97799176 117.8480695 18.78479689 5.783782957 15.64595802 9.762163732 9.623011527 10.16048093 23.64803837 25.94026739 32.86375191 28.42436233 29.91359123 35.37179349 85.38029272 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68.35755105 68.21807033 74.91899758 77.91248366 91.47567682 46.70166437 66.78487407 54.13478909 59.51257536 77.499949 77.56711584 79.62357917 77.90445499 67.5382032 39.82444347 45.52769937 39.8588237 32.85931125 24.12164347 32.70459465 56.62831649 53.11527351 34.34453089 60.7468567 58.97896784 64.26478341 73.24345884 76.68209742 70.36891164 48.52150809 43.99426991 35.26482457 54.63920791 50.5797912 48.34595946 42.4602355 47.1804379 52.5094684 70.54648225 67.61321072 65.52923026 2.70_211.0434n 126.3244451 182.0062181 159.1375143 134.004907 86.04167872 95.86707754 114.8539241 131.0965879 77.22080932 52.82272722 59.45820573 61.83300284 63.78953481 55.56151531 344.3007651 382.8855083 383.3783999 293.6091591 298.5202575 273.8200467 189.3522145 173.0094836 168.8783319 228.0120491 222.1439282 224.2406951 156.8981024 152.3390726 180.5232526 136.1074374 129.1304264 149.289293 109.6593854 108.9395011 105.9989909 247.9351658 274.0611905 249.5841615 64.5003011 71.891579 78.96472343 139.8333747 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809.7473493 566.7309857 1004.673327 224.5153201 428.6383022 416.573568 1052.679798 1140.194801 1214.303981 1531.783272 1389.44064 1422.211773 954.5578275 680.7252136 504.6603671 322.5144448 257.8644188 438.6893628 2345.57051 2482.447825 2846.491627 119.4602149 225.6228399 324.4966817 1336.390096 1134.357243 1457.587037 1401.492112 1647.698965 1815.391792 2704.026583 2969.399723 3239.690258 2931.883147 3348.254774 3345.358742 3029.796786 2603.612641 2264.753695 109.1006037 77.09220224 1749.431358 1847.304435 1515.192839 1458.805191 1639.653595 1588.514972 1536.15625 1428.898972 1386.915511 1004.444481 908.9983626 721.1180889 3.66_582.2821m/z 95.70149504 102.7445376 106.0294984 110.4573037 99.31539446 58.08520828 53.66791881 68.8545554 79.71338286 85.81008698 55.83113195 74.87857303 74.07078186 61.10105889 144.7429929 135.2704258 120.7206169 52.30348716 70.91584447 66.08639115 40.48523172 52.86176907 41.45292585 118.1019016 93.69861276 103.4408768 37.19449491 24.10876531 42.59902168 59.429963 83.47845175 66.39324891 55.49538699 71.13494074 44.63562207 101.4910936 65.87376325 81.56873237 65.28930245 59.01068425 85.17463913 100.141563 117.0612554 142.4340511 168.8417159 131.0684263 146.1178049 125.4152265 130.3962267 148.1754101 164.1333981 133.1997723 167.9876769 70.58496861 60.56379211 78.59451219 89.47752953 88.62804244 91.06054238 80.38206709 85.49446865 99.74941312 71.32216187 75.46634331 83.16613934 130.6154581 140.8680647 127.0363999 111.7621965 108.3603571 109.4594425 189.2590411 198.6474023 204.4015966 192.5783008 179.0345784 186.2851995 55.28471897 77.76811999 75.1820851 194.2565872 170.6631058 191.4239269 216.8279595 212.6966982 196.5832415 269.5184698 261.1673625 253.2997195 244.5896401 216.8408258 211.1128521 9.94_910.9860m/z 17.0271061 93.43842791 245.9202542 412.3924111 377.9341985 664.5998155 698.2592054 431.4979862 316.2690831 271.3178918 360.7715523 286.4655155 271.9821089 254.4337168 198.6397774 115.9661302 137.011917 476.600156 405.7407852 500.8085598 361.2496924 453.8150906 365.8978335 243.2527128 294.0379458 258.1878292 579.5955214 492.7519052 464.5963098 14.85133027 16.77081179 338.4440023 350.3895805 458.9191703 6.870367258 79.54490331 127.9189528 56.88021139 145.4731847 32.77239074 23.28856518 49.22605845 248.6254961 321.1312789 209.5965076 149.9256403 81.48202707 204.5298593 62.97683157 59.32529413 31.39269207 488.3512909 471.4348406 490.4075926 44.56927765 121.7564563 95.05164032 315.6208937 382.5201928 379.8765164 310.9402488 371.1415543 329.3236458 287.6458718 333.5201159 207.8505019 37.92550823 20.25357619 102.5808098 83.85845042 146.0912456 16.16563306 488.5368583 482.6367055 537.6565438 285.7031994 148.4200372 184.2975042 275.39996 291.661301 267.0042949 277.4850184 236.0602023 238.5419167 207.5521753 274.9136674 370.3333202 10.61_403.2628m/z 75.45913207 63.81695054 75.31158608 68.3608926 58.61998953 46.72192207 52.00406427 38.74428862 92.64117724 88.42204153 76.92791184 57.86831119 50.35635364 54.18531633 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37.36358583 42.8377636 22.05542217 47.60035824 46.0203208 59.92426181 103.7869004 125.6178321 88.92823628 64.22756673 72.2512772 64.35709594 46.24333328 32.15274048 26.96634113 53.60706554 48.06786568 43.03362596 38.57319187 32.36175985 14.00054566 75.52511254 82.50877648 88.96648953 42.2736957 51.69105529 62.48642206 97.37092497 116.8314717 101.1606738 69.39227439 67.33459473 72.22108267 115.755943 117.580498 98.38185951 145.5392412 114.5682657 137.0410035 146.2342177 138.4513517 155.3389816 121.6902884 115.1576126 103.6889819 43.52923104 25.6688782 25.1844199 53.3380339 64.74340238 52.35709427 26.06067459 18.77070909 19.20505417 33.12714993 43.17615564 38.90702019 47.21981394 37.47218005 58.48183376 56.70485729 54.19903148 56.76496827 103.8203935 84.22263195 90.89810724 91.4177522 89.91310345 75.60077119 30.43072559 55.15817606 29.89717667 43.42085703 46.83163348 36.06494801 53.92640225 29.01116587 31.85499169 37.00962954 49.52122627 50.24004653 52.55299811 54.67008806 55.59381766 8.46_665.8586m/z 47.18139502 58.53483807 71.61924457 131.2697943 144.2016688 156.5341407 145.8306818 197.0864084 108.6777722 99.17409697 96.81839859 79.98769684 90.63873628 81.97996545 64.28409509 83.55780972 73.35743589 158.6978754 175.4559014 136.5146783 142.969837 148.7554021 145.7928895 53.52439039 57.12348011 64.70076895 143.7263509 187.5068934 150.322044 44.99269629 48.04975139 46.71933037 118.1063283 110.3153404 98.25699443 70.14028521 114.8248564 84.27692158 52.46570771 73.62211478 60.08972292 69.14962925 56.82402267 68.17732892 65.14237293 93.66138507 83.97165914 80.74735123 82.99293297 94.37507111 18.75612829 59.64241091 53.53371081 126.9185635 184.9468858 164.3971964 57.35801296 51.31602905 70.82467299 98.49686801 114.8893132 117.5955961 83.44312447 108.4058493 116.4878191 99.18501119 93.55437585 107.1272271 27.74510029 15.86602301 34.47340889 77.74450368 56.73148161 64.77407736 17.17063785 20.81431217 12.89781935 141.2767263 153.3557353 168.5025907 110.2958007 94.95331342 173.0785817 158.6190217 104.8114941 163.3329992 73.89554076 118.4195428 117.7563771 107.0011482 111.0967064 66.59675916 10.57_647.3853n 14.27967978 44.62856601 28.36732961 33.33362839 17.8033353 92.94178145 107.8234273 103.051308 54.0223713 63.6321108 74.53642337 63.259073 103.6021024 85.72941309 48.19054169 18.03415901 24.17808255 181.6577091 200.3459102 188.0086822 13.45692696 28.03950766 8.021013514 149.7316443 235.1710085 176.8574816 6.528785123 33.70904522 11.99443998 7.16028454 12.43972103 13.0661525 27.4927257 97.87055325 93.83327302 78.10946793 98.27051985 107.5012571 85.44046771 50.82749032 55.78316205 34.04656796 12.41695023 16.71532429 327.1777689 349.8461569 324.4282612 7.094905466 7.061762105 8.475223018 1.887470102 11.90771441 6.37199229 11.7470991 11.27132278 3.536582801 28.89532791 25.79871299 17.4873095 88.82517533 74.66061025 69.57982172 13.91017245 23.15099944 44.007525 52.35148843 62.13603633 8.873032525 13.56997515 41.35897606 93.7258582 68.81115243 74.79933091 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1091.019362 1034.10417 855.6469905 780.9468216 779.8964546 548.8063512 572.5304154 629.7033449 818.3328372 790.566086 833.1238518 1053.894867 986.3599393 1001.204662 544.5658481 576.6380332 618.4048503 782.5934604 733.4464095 722.1386205 743.7906278 710.8696813 777.2889024 506.3141966 476.8328145 524.8341013 668.8531027 746.8045195 732.0544604 672.2509626 693.0001777 707.1206188 627.5967174 637.4786699 631.1885291 857.6778107 899.0814754 852.0304581 756.1538616 682.8019797 748.542261 770.8709294 728.2109126 782.3395058 563.4156466 609.2376615 587.0491562 949.1401947 900.200797 948.3037914 658.8228276 598.6622677 594.9077434 589.1343204 578.4157205 597.3410837 515.0586246 463.9410114 483.3243393 360.0700949 375.2700307 383.7101035 260.6393307 249.8576436 274.5166887 417.3219563 407.7491596 429.9260982 275.0551795 264.0132087 281.4283593 935.8165739 892.0848778 958.3233813 471.9181805 478.8425782 504.8470162 504.2364143 483.3204429 495.3981536 509.1276463 507.2426027 510.865129 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139.5140165 231.6812271 223.7654356 225.7852587 250.3123674 252.2292987 256.8566458 300.1331198 308.1836329 294.5246912 281.3534867 266.9837341 287.7769499 2.70_205.0305n 289.3577105 316.4685927 301.0691762 260.4118179 167.4005943 171.0479304 142.9393803 164.4101279 125.2341185 129.4648588 126.4847706 92.36821124 78.22335594 103.6562969 691.2637217 661.8080005 719.3776395 531.7445811 505.1261523 474.3071827 331.6600217 336.7504686 292.3161092 344.8686862 324.9555286 336.2648551 308.9952416 338.0605039 333.4203591 377.3165312 333.6558059 363.4387136 289.0478801 295.8961705 309.411968 367.1522264 339.7629403 356.8944606 146.3030067 100.8545956 129.8731139 260.585311 280.9577394 305.9661379 289.9159466 319.9132866 331.9407181 241.0277733 254.2833931 270.5927256 494.3668466 530.3898823 504.8791912 283.8643955 272.9748952 234.345104 297.4487297 314.6425458 297.6577892 425.7334002 434.9231987 452.8930806 328.6044408 341.6777652 375.6444891 436.505105 450.0699816 450.5122368 379.2716827 410.9206539 385.8185216 244.7611287 232.8839431 242.2080804 269.9156815 252.7195781 255.8337706 67.7998396 65.93804112 63.65421582 195.8458254 192.4109391 165.2148644 204.6945416 254.0357722 236.3266373 157.1505137 183.3434785 161.4731729 155.2621266 145.9908201 172.1593638 14.89_781.4690m/z 39.5442055 40.50199417 67.07748222 77.75647077 55.16436155 62.41566276 69.7126147 62.68016646 71.34547595 58.95850618 56.83404265 63.83161891 62.16575191 64.70521412 53.68427459 44.07184207 42.92787425 145.4697373 128.8798515 129.9994745 44.40377672 67.36170348 67.51611136 34.66726098 51.89584033 49.5492007 59.24643318 65.29120634 69.39331809 91.12944725 78.64682994 57.69710037 77.42335123 53.00854132 56.50225323 55.20342304 56.43719729 77.07858563 49.32715584 58.24341348 65.56236832 94.85685958 72.69600446 67.13089928 9.096821794 33.00855974 69.05712616 55.71203677 53.75325229 49.42680944 35.50704353 50.95095989 77.88835713 63.58263452 53.00065684 65.44107919 74.07879559 75.20636941 45.75971651 41.11711653 50.41872764 83.48869497 98.38818963 107.5934673 54.47538431 50.40624998 48.86905245 28.82789951 30.63899737 35.25512112 49.96032508 26.65370605 40.29780463 48.76190949 74.83953523 66.75800193 69.105137 66.23985977 54.06474543 30.62561481 34.73475097 29.03722445 98.73208355 94.59859405 71.41530521 58.51020968 50.36157777 56.8596927 47.31452577 48.92309307 58.46193207 1.95_164.0573m/z 92.38583426 127.0467855 120.9444154 133.8601017 122.7362955 76.09644491 74.30535556 76.32945415 65.66685286 62.56123715 52.22830784 80.29811999 86.80917423 94.63036449 91.09228028 84.66572126 91.68663835 119.3975323 127.1368819 115.4946049 189.7980413 201.9651887 193.7159785 287.4436188 279.5652657 287.9554131 122.3707878 120.7440161 133.0183308 107.5490238 97.43082821 98.44268066 101.7954342 89.76998599 111.0529851 146.7878568 147.1649064 142.3866618 64.46792706 60.30852786 56.91832908 28.50109413 31.45390024 28.09555138 328.4729843 313.7175592 338.2565898 316.2196034 299.760669 302.4784907 98.63911037 110.7447867 98.17741142 105.9530476 86.72029235 107.455796 70.67996298 62.64038351 71.902987 120.6549047 118.7190383 117.5348291 103.4369893 112.4837237 105.2581985 208.4015359 186.8620826 208.2706833 184.0311488 189.5007076 175.921318 97.81210263 94.47215667 100.3911636 92.26921724 84.78037596 79.72191979 82.85925746 91.51595385 96.38218083 160.0390501 168.8493103 162.936575 191.3678321 181.6148575 193.4579009 176.4950642 178.5743 179.1350624 126.0251311 129.7008078 138.074962 4.39_221.1695m/z 54.68391346 65.18798597 59.72713204 60.75322541 71.9480508 48.69335135 54.06979561 45.2282303 109.9815511 85.0195224 91.17931003 74.80385628 78.98229398 77.28868813 85.55124876 86.92267855 79.92667428 35.88993647 36.27531894 28.54624151 83.57144753 88.86652347 77.2617236 56.48208273 61.21001665 58.31552298 110.5075866 122.6647329 118.3291046 135.5413616 133.1704851 149.2865539 99.61422426 109.1343082 110.2523732 92.27431069 85.75362015 93.99510796 75.27919924 73.68451703 80.18266235 75.69695921 77.63124038 85.08014401 85.25778476 85.50523968 83.03879694 91.82796288 94.88829544 97.74679881 79.91099144 79.42683765 75.1477483 89.45701767 73.73526259 88.50627905 95.69932056 105.1235092 104.3751796 70.0259377 60.7083678 61.99378316 88.56402383 97.12430531 95.31091227 69.97310884 63.00496919 62.65910625 59.10662856 62.79034423 59.94841434 65.16661794 83.01684949 87.05043304 94.99426585 85.77267736 94.45455094 80.73040856 78.47966971 86.1539714 12.67711274 10.03765977 13.78777073 45.55642119 39.89134339 32.04995248 4.771541554 16.17968148 4.667670364 8.946361091 7.510200023 11.09849201 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 14.46_389.1739m/z 14.46076667 389.1739211 11.26_930.6897m/z 11.26223333 930.6896616 6.47_946.6389m/z 6.473216667 946.6388934 6.25_560.9514m/z 6.247966667 560.951354 11.22_429.0560m/z 11.22126667 429.0559945 6.81_727.6324m/z 6.81395 727.6324035 10.10_820.7113m/z 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642.3067426 5.87_473.0254m/z 5.866283333 473.0254184 6.19_700.0540n 6.186533333 723.0431876 4.87_361.8934n 4.870266667 362.9006886 4.10_750.9639m/z 4.099516667 750.9639031 5.08_443.2485m/z 5.075033333 443.248518 11.20_889.2632m/z 11.2008 889.263158 4.99_537.7905m/z 4.993133333 537.790503 7.61_491.8001n 7.605183333 492.8073648 10.51_918.5706m/z 10.51195 918.570591 5.08_442.9144m/z 5.075033333 442.9143691 5.87_515.6564m/z 5.866283333 515.6564193 4.18_764.9711m/z 4.181416667 764.9711085 7.91_652.8741m/z 7.91235 652.8740611 6.37_568.9609m/z 6.370833333 568.9609103 6.43_601.8196m/z 6.432266667 601.8196375 5.24_551.9486m/z 5.23885 551.9486436 4.75_476.2330m/z 4.7474 476.2329882 6.98_751.0647n 6.977766667 774.0748308 7.22_768.8746m/z 7.2235 768.874612 5.72_931.4161m/z 5.722933333 931.4161203 3.27_402.8924n 3.267316667 441.8865401 4.87_362.2276n 4.870266667 363.2348422 8.70_558.5236m/z 8.703583333 558.5235502 5.31_229.1555m/z 5.3134 229.1554973 7.49_682.6836n 7.4897 665.6803259 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499.7626456 4.18_637.9771m/z 4.181416667 637.9771463 7.91_522.7009m/z 7.91235 522.7009443 7.26_752.0548m/z 7.26445 752.0548402 10.14_850.6241m/z 10.14316667 850.6241461 5.64_677.0000n 5.641033333 659.9967158 4.83_647.3306m/z 4.829316667 647.3305691 5.52_573.2551n 5.518166667 556.2518007 5.24_408.8728m/z 5.23885 408.8727552 6.37_569.6294m/z 6.370833333 569.6294397 9.90_993.9509m/z 9.89735 993.9509272 6.01_691.0543n 6.009616667 709.0333067 8.83_538.7214m/z 8.82645 538.7214118 4.30_606.3066m/z 4.304283333 606.3066311 4.18_765.7729m/z 4.181416667 765.7729212 5.60_263.1400m/z 5.600066667 263.1400237 4.43_387.7220m/z 4.42715 387.7220358 6.43_591.9598m/z 6.432266667 591.959834 2.44_338.1810m/z 2.435133333 338.1809604 7.22_769.3770m/z 7.2235 769.3770491 4.89_398.2169n 4.89075 399.2241889 6.96_571.0549m/z 6.9573 571.0548809 11.20_889.4628m/z 11.2008 889.4627602 6.01_425.2498n 6.009616667 408.246518 6.21_541.7753n 6.207016667 542.7825989 7.91_560.9805m/z 7.91235 560.9805366 5.87_858.7584m/z 5.866283333 858.7584226 4.77_538.2778m/z 4.767883333 538.2778468 4.18_637.8100m/z 4.181416667 637.8100046 7.79_633.1105n 7.789483333 672.0382228 6.98_855.0894n 6.977766667 838.0860764 6.81_534.2622n 6.81395 557.2910726 8.10_663.0995m/z 8.09665 663.0995313 2.60_368.5127m/z 2.59895 368.5127159 5.24_552.2827m/z 5.23885 552.2826568 8.70_697.6587m/z 8.703583333 697.6586691 5.26_432.9091m/z 5.259333333 432.9091045 10.98_933.9551m/z 10.97555 933.9551276 7.49_683.0182n 7.4897 666.0149176 4.35_550.2434n 4.345233333 573.264271 5.72_942.4052m/z 5.722933333 942.405158 2.60_368.8470m/z 2.59895 368.8470215 6.96_586.5698n 6.9573 570.5510646 5.03_825.4216m/z 5.034083333 825.4215596 5.87_591.0309m/z 5.866283333 591.030938 6.98_751.7331n 6.977766667 774.7437133 7.91_522.5006m/z 7.91235 522.5006201 7.49_499.5115m/z 7.4897 499.5114655 8.08_630.8573m/z 8.076166667 630.8572678 6.79_464.0223m/z 6.793483333 464.0222772 5.91_455.7016m/z 5.907233333 455.7016127 8.31_663.8234n 8.314516667 647.8260177 4.37_551.7933m/z 4.365716667 551.7932671 3.94_666.3174m/z 3.9357 666.3174294 5.91_455.9518m/z 5.907233333 455.9518253 7.79_633.7026n 7.789483333 672.7055806 9.72_772.1715m/z 9.720433333 772.1715104 8.10_662.5974m/z 8.09665 662.5974152 4.35_420.7118m/z 4.345233333 420.7117909 5.52_573.5889n 5.518166667 556.5855695 11.26_938.6980n 11.26223333 922.6953267 4.10_750.7637m/z 4.099516667 750.7636643 11.40_372.2405m/z 11.3982 372.2404675 11.26_926.2905m/z 11.26223333 926.2905347 9.84_908.4747m/z 9.835916667 908.4747285 8.08_830.8926n 8.076166667 831.8998735 4.10_751.5661m/z 4.099516667 751.566107 10.14_845.6265n 10.14316667 846.633821 11.20_885.2598m/z 11.2008 885.2598431 6.98_485.2718m/z 6.977766667 485.2717649 5.58_559.2956m/z 5.5796 559.2956319 5.91_624.6045n 5.907233333 607.6012075 6.19_542.2833m/z 6.186533333 542.2832714 6.21_503.5543n 6.207016667 542.5337345 9.27_893.4750n 9.269766667 894.4822498 6.25_715.5793m/z 6.247966667 715.5793342 7.26_882.7969m/z 7.26445 882.7968935 8.08_831.3991m/z 8.076166667 831.3991311 4.75_694.3554m/z 4.7474 694.355368 2.56_609.2972n 2.558 593.2785251 5.80_653.7366m/z 5.80485 653.7366346 8.04_739.8474n 8.035216667 740.8632565 8.46_850.4437m/z 8.457866667 850.4436798 6.81_545.7813m/z 6.81395 545.7812563 13.47_319.1985m/z 13.47213333 319.1985429 3.94_666.5180m/z 3.9357 666.5180154 2.39_544.7896m/z 2.394183333 544.7895817 6.98_854.7556n 6.977766667 837.7523324 2.44_395.2240m/z 2.435133333 395.2239777 5.26_465.2495m/z 5.259333333 465.2495028 8.99_637.7986n 8.990266667 638.8383587 5.87_787.7070m/z 5.866283333 787.7069654 4.77_538.5288m/z 4.767883333 538.5288395 6.37_442.9905n 6.370833333 426.97176 6.92_742.3867n 6.916333333 760.3993678 9.74_666.9950m/z 9.740916667 666.9949593 5.26_394.2488n 5.259333333 433.2428587 7.65_824.4057n 7.64615 807.4024422 8.58_928.7808m/z 8.580716667 928.7808405 11.16_895.4074n 11.15985 913.4411969 4.35_514.2390n 4.345233333 537.2700782 9.21_883.4462m/z 9.20815 883.4462477 5.64_499.2400m/z 5.641033333 499.2400283 6.98_835.4077n 6.977766667 836.4149549 8.12_564.3205m/z 8.117116667 564.3205177 5.64_677.3356n 5.641033333 660.3323568 5.91_456.2028m/z 5.907233333 456.202846 13.49_293.1767m/z 13.4926 293.176655 6.60_608.3102m/z 6.596083333 608.310211 6.98_834.7742n 6.977766667 835.7457388 6.47_811.7612m/z 6.473216667 811.7612495 8.14_501.2952m/z 8.1376 501.2951542 9.27_653.5826n 9.269766667 671.6164473 7.85_734.3472m/z 7.850916667 734.3471939 7.35_589.7803n 7.346366667 590.7875961 4.30_582.8166n 4.304283333 605.8058426 3.96_669.3376m/z 3.956166667 669.3376421 5.91_568.9315n 5.907233333 607.9351709 4.75_694.8597m/z 4.7474 694.8596727 4.77_538.0271m/z 4.767883333 538.0271251 7.45_633.9926n 7.44875 616.9893403 6.79_464.2726m/z 6.793483333 464.2725546 10.14_851.1216n 10.14316667 852.1288505 9.19_991.4926m/z 9.187666667 991.4925759 2.89_481.0281m/z 2.885633333 481.0280625 4.18_638.1441m/z 4.181416667 638.1441247 9.27_902.1475m/z 9.269766667 902.1475066 5.01_653.8353n 5.013616667 636.8320388 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221.1695029 METABOLITES_END #END