#METABOLOMICS WORKBENCH tcavallo_20160825_055845 DATATRACK_ID:709 STUDY_ID:ST000453 ANALYSIS_ID:AN000710 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 NEGATIVE #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 1.14_531.2414m/z 46.15180554 45.8312301 39.65806668 59.42623957 55.82933623 2296.666649 2166.599488 2264.409152 0.042152207 0.035148863 4.83_297.0656m/z 58.96406017 54.82714115 47.78893692 67.56299353 48.84957687 0.006004691 0.602436758 2.575786862 2607.854491 2597.463004 2671.23359 6.645640858 8.635992976 5.226420939 0.425997577 0.093300681 0.562719144 1.651760884 5.901393127 0.53633178 12.39993817 5.243830396 3.760075397 0.81_558.0606m/z 540.9219593 532.1570438 557.5812938 615.1188426 722.0743878 13303.20732 13298.5106 13428.94384 5453.93043 5588.696742 5875.016047 3908.597411 4025.586744 3867.290139 870.1403391 846.8839058 848.1754918 816.8432688 807.2137987 796.0327789 1706.96251 1672.262767 1657.445241 4440.860847 4495.319914 4422.648083 2342.882331 2119.337763 2225.140355 3110.330465 3079.018504 3007.746386 3916.364563 3821.891902 3500.945399 7246.816624 7465.060591 7368.299528 4057.337047 4093.871893 4053.693137 11451.80686 11615.27167 11754.64186 7288.843377 7538.991642 7638.470318 7144.925867 6995.89676 7234.833437 12159.4701 11834.03309 12222.55555 4426.554668 4554.442895 4734.280504 5052.599381 5061.35549 4988.664758 2070.454529 2055.249581 2072.300244 2683.686581 2692.396227 2765.532301 1376.571217 1320.22718 1277.100148 1056.222557 1015.20715 1015.137831 2701.53788 2536.18955 2772.050368 1657.788057 1661.678135 1624.816416 4304.071779 4577.96004 4415.140386 1385.119954 1388.98097 1430.432039 2007.110243 2068.922446 2017.768264 2482.732154 2529.442857 2409.842189 3054.694052 3090.147022 3028.395537 11.02_347.2417m/z 83.77026756 79.83560317 108.9565159 80.63187905 113.9282973 123.5125263 130.6215289 92.10410251 101.060366 90.61112833 128.2815582 105.2187025 115.1948841 82.86563488 95.65811605 95.78660401 98.36847501 107.1304912 114.9923527 86.56000339 87.56306703 100.4426051 98.11946764 103.532286 88.86550428 100.5087908 83.33513685 82.4985401 91.81182358 93.07295562 103.9231761 141.7616749 107.3991715 111.6258794 93.32416372 111.4338666 102.6084161 97.28581775 106.0769323 91.65515673 110.5293263 111.3325185 100.0540653 79.71274194 83.94784829 88.3838243 82.32694277 79.21908655 95.17931143 91.21696647 88.7938915 95.74981919 97.8397623 112.7025771 107.7803147 95.10194785 81.1458682 85.13432637 87.89104669 90.15382406 89.30236594 86.99815934 87.90545721 86.5863534 74.86557077 81.82534115 77.77438336 70.89237212 62.54350921 67.82544301 77.24953157 70.24543886 81.2332365 88.13394751 70.65897934 78.24706401 110.0120265 95.81689741 100.8089633 87.95037826 80.52462678 83.18635953 82.91332728 83.5573073 98.95807588 76.5384953 78.49678914 84.01849879 84.47015428 77.57090145 89.73816205 5.18_281.1002m/z 60.78823426 76.42133162 62.88130713 57.46232912 26.74277875 4744.194225 4526.210895 4640.979981 406.9918719 413.1730897 379.4872091 8.004543125 7.836462205 5.867300295 8.654613756 6.439834861 4.12_213.1240m/z 60.28104512 74.16852617 65.86135541 72.48826959 85.55030786 1150.500981 1167.462342 1119.906293 6.499604846 6.641829717 7.201861067 799.7214397 827.3196341 811.8781479 1015.545335 1030.381829 1043.065002 10.80752228 6.169493361 11.84215435 6.44990234 5.423672531 6.431076693 7.776063634 8.52_580.2834m/z 66.48275583 75.87814028 66.4627145 57.52310262 57.19143082 725.381241 715.3514193 721.3272972 970.6099027 1015.005253 1021.617547 314.1004459 315.0083723 288.9425034 291.9184081 262.1709812 295.898063 5.33_227.1390m/z 36.52318107 46.66312964 29.03882745 42.70121336 35.34453558 957.1823566 968.3371167 958.4509101 376.5733426 393.7194506 400.4503532 812.256841 776.7478941 800.7254612 7.02_568.2974m/z 77.53392684 95.92035152 60.88319982 89.48166172 91.27886742 5.12624846 923.8955055 909.3661475 935.6068188 809.3243017 801.2924353 858.8750161 663.0241478 703.5373425 671.4805872 587.4149909 577.7836726 533.5939825 9.74_987.4882m/z 50.973226 89.68927097 75.38849233 56.72312787 75.79642474 0.094648962 0.034975318 0.089047672 0.19916387 0.312681355 0.008067124 643.192061 654.1277911 658.643123 579.813363 595.3465396 608.5232231 627.5464082 676.1374835 611.600449 558.0165106 568.5803913 574.3077654 7.10_928.4404m/z 100.7305284 80.86324616 84.11595038 76.3129603 53.37901236 2.241296351 0.290230352 0.108628516 0.104511984 0.011539586 0.000771635 0.000118274 0.480766677 0.167369674 0.729187526 0.11979121 0.60864474 0.038531492 0.005518543 0.386006031 0.125229777 0.141640854 0.175091843 0.246473439 0.566992266 0.410676041 0.23765606 0.486516139 0.159174084 0.03608988 9.28E-05 2462.9031 2347.054511 2414.928887 955.4536008 1035.297552 988.9828614 450.992847 490.7200918 453.4624635 259.6649641 200.941779 226.8331709 4.45_723.2297m/z 50.35347649 56.63099546 46.37082608 35.99106268 40.81143746 10.86951168 9.462105621 21.05097612 17.31473223 7.772497794 12.40398479 3.281118254 2364.155084 2366.962938 2337.896642 45.70993707 41.58153535 46.60953275 21.10180251 26.39136622 5.053290879 13.06129231 9.664763737 21.51717959 8.29303237 3.824405104 5.919418839 9.551314659 6.449274813 5.643670115 10.724223 19.51070441 11.79884015 7.04398612 5.825916547 3.286035376 3.744780424 1.288000967 9.227501062 2.868642693 5.08_482.5038m/z 5.500902943 593.5450751 728.4579764 680.6346321 319.0706514 350.3022274 317.7642175 293.7395185 259.4875474 268.4439201 184.6537523 162.5922867 141.4370454 212.0774625 225.4357671 187.6923196 8.90098012 140.2070286 154.6566432 122.0039796 6.367208065 6.176615865 19.22067514 14.66811098 11.31641633 32.75348785 19.83383195 479.7945809 521.880402 508.0845836 44.69937037 79.23210243 67.41591797 18.75741392 17.83981145 30.37393331 70.00561998 72.67762 81.08319492 58.83295017 62.73266123 57.84661086 47.45772852 51.70174106 25.45505046 94.54049191 89.55083856 93.42057536 5.024390247 7.970336826 85.156334 105.170693 91.63987821 22.12120822 16.04256066 23.19073701 152.4751102 148.9642379 139.7156294 18.54776695 30.43331973 17.45321295 206.5332667 215.720474 214.4879344 10.59932412 22.99864297 9.697563405 58.95365391 53.60618058 56.78933817 2.91_253.0691m/z 43.47898406 42.70221818 31.37378936 15.78772368 9.89581602 0.722280632 8.198090303 1781.748111 1730.644821 1706.750024 59.28701887 47.92884342 65.05578208 4.570880079 4.628266623 1.241982151 0.006344279 1.426024178 3.131320404 3.255341038 1.463358971 0.210143338 1.59794433 2.713252917 0.000325081 3.337322735 0.955967536 12.76607195 4.916150199 11.68623672 2.101403918 3.294764455 0.632859953 5.696159833 3.055094425 2.368103423 2.159902537 8.440897146 2.965436768 1.291812627 1.516235681 1.529849968 0.09959055 2.738257463 4.582114772 2.609129245 2.459514185 4.527672249 5.465011606 1.631924755 1.003885525 1.099015794 5.18_574.9573m/z 46.79787207 16.49768597 115.4568842 56.59299249 37.47168935 39.68045828 46.53269221 29.03715434 962.4842209 1047.688412 1088.012976 625.5978627 707.7524815 747.2147453 271.7053162 288.8964065 214.3942944 393.1865511 439.8139903 308.6385574 107.3639223 82.61143839 75.15508728 52.51830021 38.50496091 39.89355148 65.26473827 18.02316779 112.8910118 454.6896541 469.2147588 473.9842714 25.71984529 49.46343205 31.50060877 86.00790625 144.0107669 100.6454751 214.0598383 152.6241402 174.7920455 404.8143491 349.3649164 365.1376201 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271.6456606 245.9950902 289.0638693 222.1046526 212.9708534 142.8418613 275.8996995 229.5908981 220.1965048 209.0177458 154.9423942 136.5699305 190.7833519 96.25850279 108.7843733 120.834721 175.0491309 136.8805852 257.0727391 226.1702589 223.5190679 252.4648901 281.6341794 294.4603129 197.1843651 194.6802401 214.6852364 245.4077434 291.5716865 298.0562825 203.6715945 183.2545795 188.5492313 133.8519298 116.0283699 89.12188761 131.3288718 154.3853789 193.1224887 243.9339495 220.1483504 237.5827012 247.2598203 276.8171412 203.4289312 90.18559015 126.9756538 108.6881721 176.82769 185.4273653 212.5700432 85.80258251 90.8435575 109.3132013 34.06185865 127.9691544 97.70434918 6.35_746.3765m/z 48.65938876 56.47253401 32.66206224 21.46224336 41.75460837 6.670533092 2.284991625 7.560515969 10.8355619 13.79998298 1.707871356 18.37392114 19.73127552 20.23266839 11.44951465 6.189462995 6.975236321 12.16536837 6.546240592 20.49768943 7.022111947 13.41211422 9.298883525 18.78172243 5.819442319 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5.248390918 11.10215608 2.733091578 0.28142348 178.536261 158.6816875 177.272585 11.93378878 148.1935937 154.3602642 126.6266416 44.81357202 43.01092325 44.13239446 0.881248771 0.00490212 5.012185936 1.005039932 10.06920174 4.159542137 3.960478493 0.864883641 3.067091768 32.71197425 21.85929907 13.23488081 30.00039413 32.73290969 84.22618643 61.39548095 101.7516592 24.6728265 2.421188471 5.301894244 2002.022138 2007.181901 1993.663382 5.974286326 2911.196328 2690.427272 2546.202441 4.500699571 3.439951395 0.113862599 11.56296245 6.233547005 5.06109714 10.74849268 2.44_430.9819m/z 264.4256637 255.3091983 204.179986 223.7878616 157.7297205 124.7273688 101.2094125 206.1890766 220.1386123 262.585459 231.8549184 311.2072546 266.6626878 262.2645442 189.1738714 191.7347283 209.9483656 202.9110406 220.8735747 234.3252559 239.3338812 229.6029551 240.6173917 251.1750398 215.7299176 205.7610427 281.4883107 251.0238012 282.5755979 352.0425384 324.8341264 313.8348615 260.9622183 305.8968412 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29.22720298 27.1732321 30.56764977 1252.136926 1258.423638 868.310001 999.5100246 1016.155326 987.7346907 1578.103272 1576.804612 1585.289629 977.1775461 927.597524 1375.140889 379.0013651 448.8927766 357.5139687 32.58948144 57.3474549 33.3440218 3319.753668 3422.747197 2482.349764 2215.628479 1599.195703 2288.582858 720.1522989 1147.835178 726.6303594 2597.241473 2476.368536 2420.783744 99.41565145 137.4897807 140.668264 81.57339468 44.9079175 45.81574053 65.48026873 50.41564262 53.98138931 757.9881179 716.9182016 665.8263835 201.8919103 203.653338 220.1276188 356.8282301 213.3984312 238.1376311 13.10_986.2896m/z 1050.466441 988.3983106 1192.511482 1077.206856 1091.212968 1520.075936 1474.142768 1427.039541 1203.654709 1291.397138 1264.454937 1319.261646 1291.48884 1447.419827 1325.8498 1238.075319 1205.033132 1224.696901 1312.369123 1170.480139 1174.903442 1257.751473 1166.515989 1236.337596 1353.310898 1346.067816 1194.655721 1190.928227 1246.908629 1326.95684 1425.465882 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47.29057611 33.20933093 60.18503167 118.3567829 127.391522 243.164656 254.0978796 230.0678953 1.58_714.9641m/z 181.9525153 149.3871565 145.1633684 42.77183046 9.381076812 104.4811156 74.58281673 105.6605261 16.27690115 41.50908718 39.58159024 114.7595701 117.5942377 127.1946262 16.38542797 23.1166177 97.61517883 59.97197175 66.03306713 75.93722225 83.71852154 65.15826339 75.98226714 73.74596344 67.38893435 259.6824584 290.1135234 264.296925 45.68401454 30.15698786 33.88115473 47.49717151 27.93403678 44.03957446 27.24817094 20.93162749 26.61096232 67.42487968 100.7054715 60.09817807 159.8217807 122.4213006 175.6376962 100.735786 132.5693945 110.3886335 154.4412477 155.8774571 151.5530099 154.5880944 171.6182014 75.53324812 313.4369289 301.6450552 317.4828308 191.7000113 311.1456676 194.266873 290.7437444 314.2098169 331.1520569 115.7978211 83.75335405 112.9800818 204.3338885 203.1880918 203.7385878 126.6616129 126.8723859 118.7582633 121.5625651 113.8549788 115.6572996 16.72834907 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51.46249603 13.28369807 44.99206571 67.62140685 36.83394769 52.95810803 79.43680808 53.18740437 56.7885518 64.71849812 64.59737189 78.97306093 72.08658403 75.88031641 36.48739115 134.520887 116.8594225 138.7753359 175.5837999 131.2323604 149.3815787 192.9077338 183.4069394 171.338969 68.37054423 58.17971738 87.59096407 103.7910191 115.5758535 92.7300075 67.63338363 55.82688564 64.90928106 81.91472982 94.89455935 98.55796368 12.55183272 31.63728654 5.792977193 92.19242993 74.23641709 83.33130594 41.34608919 37.54349761 50.68358493 69.31106791 71.30053114 84.52906776 72.05662456 53.43297795 64.844387 1.43_317.0986m/z 289.3892671 326.712495 358.0452647 340.0018425 353.2045696 446.398059 446.2402388 428.6535593 323.560725 336.2386764 322.3612244 309.4116127 299.8084286 328.019906 350.061335 331.8132559 298.3324543 301.1399827 278.47669 319.5430149 388.3721129 371.2121778 377.524902 347.4103813 360.9273207 342.6991932 523.2386372 529.4617639 497.4745281 387.7473197 371.6197352 365.566843 387.3182128 407.4863042 371.6452829 386.2672853 369.5386689 373.1771678 483.1664069 495.7368394 477.669391 568.8451811 555.91825 532.0123607 293.1855774 320.0674344 286.1410026 257.9767031 241.2007216 251.2170801 256.0435555 248.8417319 261.9675972 540.5183374 515.1644987 567.5455431 489.5055935 502.6794224 488.2954413 382.164951 358.0700719 358.8059614 421.1836811 386.1969771 404.3855902 281.0444475 264.816709 277.3828523 301.6786128 288.6487528 285.2542114 346.6316451 308.9207219 338.360863 283.5274911 281.2684848 279.5567715 496.6474185 497.8251852 505.9247402 312.8384257 301.0355514 272.0862714 318.0244395 339.2066104 354.0479791 253.8566366 257.2578505 254.1363107 316.0058423 267.8422119 323.7283866 4.12_210.9842m/z 88.385225 99.15469224 116.1862332 108.9818126 103.103762 99.71676088 108.0238703 132.1091584 97.89533011 99.27722913 122.7115473 128.3649601 121.397369 106.3882959 103.180743 113.8868054 123.5940298 94.52929751 120.9832047 135.6137084 105.3347258 91.5809968 106.168519 126.1276991 130.6085017 124.9099402 122.3660024 115.2864952 105.2646613 121.8586437 115.6119654 113.9136231 145.6822448 139.7424197 163.001885 126.4359431 131.4091605 111.2229931 126.1105093 134.0903497 122.6146629 123.7410286 130.5999132 142.2738807 103.6123693 91.24432316 90.26275676 88.69463433 99.08033801 112.7224567 94.19742857 92.95199087 101.303042 118.6872502 90.43223248 121.3415539 134.995683 125.3314359 115.5918 91.83341046 86.79888663 95.31800103 114.2568616 98.6808405 103.260345 96.79328083 96.41004259 79.50248913 90.64990541 99.05903746 88.86354189 87.32624355 90.94654981 73.47380885 111.826605 98.46163692 89.26004633 111.7532196 140.6156331 111.4055947 103.5575424 88.01267429 94.8037223 108.5970968 98.72292778 104.7500895 91.75193859 101.9422052 87.0872542 77.95456221 95.58233931 98.00447906 12.90_563.1494m/z 173.4677694 134.2230792 187.6436155 80.40941302 77.38073418 100.2209362 55.50721315 71.31081942 110.4121555 147.4120897 92.3417796 136.7892883 91.24467007 136.281284 100.6972241 112.2616391 110.1566477 94.12323892 60.72739462 32.3429341 176.9235745 227.1985704 170.5719153 135.9754543 143.9043219 147.9781064 91.92010986 145.730871 134.251045 165.2700545 154.7139582 174.5420121 139.9645866 143.3541708 138.7207859 127.3238 134.5327084 129.5263153 152.6215273 244.1314238 183.8804386 113.4826119 195.867829 152.3507056 89.40050417 107.032932 124.3686625 100.442616 60.18165624 82.82488021 141.6331424 154.5731727 180.2454079 171.6044215 189.9943442 190.0917037 249.9758358 212.0054379 270.562249 149.1818495 152.047155 139.5264085 235.4728635 260.1984095 239.458428 126.0691249 84.67637366 83.58326051 151.4656534 144.0806051 145.2101199 180.760887 183.2999056 158.3042181 73.21953725 54.56426757 77.59030987 150.2237859 161.9834488 142.454431 153.5849975 191.7036841 159.9388866 193.6397712 202.3331263 183.7874006 189.6070948 150.3614417 196.184352 164.2448516 168.0658838 139.6145538 2.76_768.1085m/z 19.18990065 29.92076658 17.4284818 35.56379333 12.83243132 1110.588922 1127.63958 1238.98163 1138.518457 1147.108282 1184.383498 213.0734392 234.8411248 229.9713484 342.3496398 349.2687339 353.7385638 525.8238564 536.8342374 542.4323223 621.70642 725.6893646 620.9383196 300.9556067 281.4700278 269.3509981 211.0276921 222.4619367 202.6325102 339.6082909 334.3563721 350.1809365 2.479146808 0.125996972 4.611067392 1.390689845 0.082411957 1.204058605 18.49109039 13.67053938 21.19899353 3.345141157 1230.648877 1251.8168 1259.66207 4.78936305 0.007732843 5.933243853 15.99569041 6.899843543 57.68691981 28.95797265 25.47873848 12.92_575.1235m/z 331.226074 293.9011715 312.7967881 282.4137577 262.0710039 278.2469632 274.2411629 253.4164661 253.9444289 261.6255343 289.2929458 278.0802717 247.3101264 298.0437938 270.7919487 263.8826696 251.0214275 202.3972624 208.3052735 191.484986 319.5601132 362.301735 356.4077366 356.7126307 353.7611831 367.3085821 297.5535334 310.4788905 264.0023637 426.4139734 423.2771512 421.349503 371.4808214 344.9828825 341.0336807 339.489373 318.1319621 367.3277359 433.7279977 433.3366454 439.3610487 424.9617974 433.7589862 435.8946352 237.4361354 200.1994966 219.8548309 250.2028881 242.8279898 223.7436196 369.9542676 390.8274394 335.9271364 393.4611144 387.3392064 392.9806727 477.4301893 498.0367269 510.7007447 272.6710077 286.6421234 323.7318675 388.5827756 397.0499055 377.7437953 221.0115489 215.4822228 187.377781 307.6877798 321.3934022 349.6278601 309.9647146 318.8052551 342.0130756 228.2652794 252.5298146 203.9238821 427.9621054 442.1718825 409.6165136 346.8661074 329.3876095 311.926796 319.300506 355.6796302 333.1509635 310.3019349 337.9490971 312.1347273 270.0016847 269.5483692 308.9906529 3.68_986.4305m/z 84.69978722 80.63885547 90.31830433 93.13207354 118.1590631 126.1445237 138.1249438 98.32359706 92.07839454 110.8207571 102.9638443 96.93032438 106.5042248 113.670466 140.7406809 95.73723641 118.7025008 102.8211915 93.42807894 98.72912738 52.84363909 24.56864535 29.31789179 184.3552841 187.5505997 184.8219395 45.46206904 41.04355143 59.05590393 132.3004729 126.6737306 123.2549338 124.1794664 141.8937893 122.5664247 198.4154765 182.5101798 162.8039143 132.4369096 135.538827 110.0605904 79.70734346 77.55127096 69.47194733 101.7867321 99.72524478 125.5313292 89.73083262 72.74540604 90.7642859 87.96143223 85.44218322 105.2278289 88.3643644 92.16396904 93.30127079 69.51276422 104.5416713 93.05717082 76.20098916 76.91581577 84.40110375 109.8517836 97.4502089 111.2292666 127.0342789 125.3994347 114.2368791 37.01751512 29.08706003 45.25542161 187.6346961 144.8308597 161.5707008 105.473277 115.3414141 122.882752 117.1367316 91.09983803 117.5939916 118.45776 155.2989788 134.0012682 133.1276625 155.3446247 145.5509364 180.4319546 172.9113351 177.0445641 163.0085543 174.6911397 155.4886977 2.54_616.1125m/z 0.09226369 9.262684047 0.055652514 0.251254355 1.512842711 1786.901834 1705.624652 1753.806237 0.701573793 0.53005731 0.254406602 0.085372336 0.724547169 19.68314134 30.80795032 23.28321086 0.010976607 0.384713539 0.008431563 23.11817869 12.77500897 0.089105144 0.014804697 0.138416836 5.089366591 14.78369078 2.032851463 1507.882113 1512.921015 1459.583451 7.228833711 2.145652193 0.761146895 0.163395706 0.687108707 0.07691284 0.335438961 0.040094659 0.107189839 0.052930635 0.039337181 0.115667138 0.018247161 0.004696057 66.85301119 80.06568362 62.8376099 25.26531533 77.14805961 57.51263837 13.01781328 19.56323054 24.04178806 10.37593152 80.77547356 74.343326 0.246059491 0.660552611 2.562713121 12.80_353.1554m/z 214.4166294 157.833956 189.9590604 129.0840222 196.7951814 143.3233303 176.0131428 160.3957643 127.6636595 185.2742427 181.4090671 181.6535005 147.9015445 205.6093741 219.3774896 198.886611 206.8284429 219.3834054 142.3220922 192.4581496 141.1595629 153.8747771 110.9463246 231.203406 228.0867066 194.1110962 88.81518375 127.481161 142.3333807 325.1543707 288.1878518 320.1146102 195.8059529 154.4189663 173.1605103 283.9363112 249.0828586 289.9882883 292.56491 264.8144785 277.1294631 360.1234068 400.4797759 398.0250295 165.6595644 160.1876505 163.385112 188.136089 186.3486911 185.7303561 265.2469912 256.7993728 233.4805136 152.3696514 143.9016447 146.8965984 250.8979246 250.4584692 243.2324599 128.305977 180.5133159 118.2122756 186.4946685 187.9104908 180.5492014 136.1334016 151.6487454 139.3473665 255.2411665 226.1090623 268.3903126 169.8075894 163.2456995 162.1051677 292.6284665 273.6396505 268.4317452 137.7917639 184.0478655 235.6896966 179.3714946 189.9877001 169.147031 127.1543515 144.6065219 146.3717858 132.4865113 178.1643224 161.0267551 191.9802463 139.409555 169.8329306 14.44_639.3568m/z 44.50792642 30.45416284 17.58723703 70.33786512 43.71520033 36.08596877 39.07486952 17.33819288 7.723144709 23.62588265 61.52773171 48.40525736 52.04855997 19.7065111 51.7420438 22.66835061 7.840008164 14.52692798 85.38868884 127.8346894 84.44885896 27.11797112 14.90789837 8.060014663 103.2092241 98.8385475 82.40320241 231.2970921 256.8600156 275.0432242 248.0522935 221.7568401 260.6132493 81.85524019 51.76229813 57.95595923 43.51663432 36.63156937 48.23455664 226.6772088 224.3210821 241.3588019 95.94205976 143.8739917 140.2338208 177.151073 138.2258593 133.3374854 28.10997021 11.78471351 33.979901 62.29202434 41.92265645 53.04413494 50.70435223 39.4228625 27.66475316 85.49946196 38.10986281 8.70293464 29.71319174 17.12755053 66.69421892 103.6770956 64.11788719 33.00027763 28.41934959 27.34021402 53.86413378 45.48071072 31.28795382 205.7087648 206.1173846 189.7219414 77.42704464 83.05880436 74.38442307 123.7336577 121.1947014 150.4526545 102.9243486 117.5319876 121.5039833 116.7192542 92.21165717 142.2133723 60.81855881 74.97390919 88.04728037 0.89_192.0316m/z 55.48784472 62.68094913 79.8249414 78.44164299 72.65657547 10.11792996 10.89420089 0.416633172 33.55551132 22.92255804 10.79779607 23.39809062 26.91514039 29.95981457 1169.764213 1037.723235 1083.378624 1069.084992 1049.948036 1010.124499 12.11595073 15.77384934 26.35190192 22.47914403 25.01220029 32.16545115 24.22988637 11.98059335 17.46757998 32.91615867 23.86319772 32.51280325 8.899243189 22.57951012 20.62697596 20.90343966 23.45626747 13.5761895 17.32935427 19.17333871 23.91143676 331.5145175 361.270761 358.3080637 189.8695533 194.9407617 208.4759025 159.7725806 159.7710711 169.9632285 313.2013795 308.5598155 344.4379403 25.5939386 34.00135932 26.43081488 32.69506403 34.67831238 36.90414156 36.66296498 19.24265413 31.10208291 45.86586195 53.58064446 59.33889765 56.39182404 49.92179766 49.59184363 36.34604434 31.33477797 27.20653128 39.4802204 43.85193088 41.1872125 24.84648475 26.4234327 30.80918441 31.46191529 12.14624985 29.30272517 53.96922514 48.77654703 51.24012788 66.35918082 63.64218345 57.02227394 43.40832494 49.12153346 48.5355557 55.18001596 58.01169208 51.86364174 0.68_560.9422m/z 153.5113474 166.9069717 161.6416611 205.2402692 176.0217629 170.916119 154.6547345 125.0923317 170.8652749 164.748622 161.7450038 208.1154903 207.4178172 247.1883935 161.2733684 165.1601014 166.4781403 193.3933992 211.813084 215.3267815 208.7733032 195.3337229 232.1810799 163.1549911 153.3392502 154.5978096 245.7028409 276.8467356 235.4716701 225.9222491 241.2373532 251.7232705 328.2755851 352.5291647 364.9971592 136.822783 115.8772669 132.1351092 245.7456729 235.3941335 225.6408783 198.6535027 239.0338774 196.1534236 136.8732409 145.6123182 164.4276955 150.7946931 140.0129309 156.4810491 149.4686724 133.3880626 184.772015 321.4673584 340.3160732 382.1368556 292.9048931 314.5984988 277.3785951 177.3254973 173.160237 172.7478382 246.7632087 231.0548111 260.1566655 171.0713499 142.2192562 170.7121974 123.2085794 127.5047347 117.7600852 147.3712755 137.3185512 132.5957843 136.7489059 152.5631983 161.4332112 234.5703879 241.6850769 223.1799862 153.4454181 168.695202 157.2975683 169.8851605 173.4829722 190.0090319 164.3216649 131.8715271 144.1943016 144.536676 158.5084884 126.5222057 1.06_821.0618m/z 142.772019 111.6403732 90.81815096 125.2868827 145.662853 123.8222963 155.0667406 180.5040406 102.4765147 97.34923568 81.1228624 53.83451684 78.90820043 86.75070922 97.64250055 166.9666986 177.3700353 26.98274645 54.15905623 110.5488529 222.3536123 205.910047 213.1119568 124.8170651 122.1830014 134.6635891 167.1189676 135.5723916 134.0462577 200.7290266 168.1048187 168.2910908 91.41296601 137.898886 223.7074715 145.532778 124.0452311 111.8171924 142.0373302 147.9800218 153.2982005 187.132289 235.8767076 190.5593872 145.1290058 123.4317028 132.0983573 182.8435006 163.5947272 175.1356687 180.4511813 164.8488501 195.0222965 151.2670858 119.5677662 46.15337047 164.5999313 137.5979171 176.6509479 166.753735 164.0516013 188.1306601 237.7673799 210.0561139 234.1680246 156.7449625 119.205715 134.8637069 125.9283445 138.2173634 135.0602289 105.7277493 91.25692908 106.6400427 113.9911923 142.1855745 104.7899412 51.91829521 113.6722735 61.66682006 163.1764525 155.422968 180.2403083 171.7477621 163.7653481 177.3167794 136.3038958 146.173059 154.8351738 125.0756808 168.7634147 129.235749 1.47_405.0817m/z 360.3898143 344.0442941 386.4724983 417.823717 415.2018826 554.4804885 558.4662732 524.8509775 604.3808903 586.5673089 623.3817374 706.5344647 721.8434738 737.8175785 86.80981015 58.0414625 73.7129723 5.129082626 10.58969747 532.9358205 516.3821472 548.3728161 408.8970086 424.3663045 410.6211791 584.2080371 577.0468259 614.2291863 1036.882163 1018.121049 918.4825648 1146.85623 1127.990132 1051.456384 501.4278062 460.2340787 507.59449 681.8051981 639.6956005 659.4066971 29.59514687 59.15840528 29.16944126 170.8994276 193.0129044 149.6947102 77.15963829 71.528326 67.52449737 62.2728232 44.89383073 84.08867592 833.1596055 839.890327 836.6008593 739.9795132 784.87504 761.3023015 464.490406 465.7970611 457.2906294 717.1906669 690.7487274 654.386513 235.5303903 255.9572382 279.7146886 294.9934209 298.0452184 283.7053311 276.8763257 272.7326404 309.3936388 360.0239351 346.6843192 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57.22806995 41.13854053 33.63013167 221.4674241 198.9286614 122.1724274 444.9187859 429.8811955 434.1874522 612.7791487 558.8251767 714.0576108 478.1057294 433.7538184 438.1961568 167.7017495 157.2417788 178.2135932 24.84522523 14.36943843 20.74694094 45.03155508 18.17090206 8.820679914 154.5630707 190.0564898 192.6426403 158.8176602 137.7300497 121.4070732 0.79_328.4943m/z 74.45735581 86.35651858 79.66793168 132.7770571 137.989887 130.8392808 127.7600865 152.8133631 110.7388202 84.00143742 98.29960095 120.1500232 148.6751012 157.4762463 123.2676536 133.1961278 122.7281239 173.795207 187.2612474 181.5427622 30.1645602 42.05599346 48.40942852 116.6752449 128.4770983 129.7487705 44.09897282 41.3840601 30.00816434 39.43225047 52.14047589 43.44859942 87.99087272 85.77238459 69.2592244 137.7228383 135.2900129 121.5021733 131.2120189 149.3378044 149.2302389 325.8115463 320.3837561 378.2076194 140.3709487 116.9386104 149.5285098 162.94336 160.0424444 151.0282794 174.4626483 166.2801052 180.9903145 58.13680009 69.95230639 85.28032062 46.51839908 60.1942323 56.60556309 24.34934764 20.97375777 23.08107879 25.38403775 26.92469782 26.34302847 75.46680851 68.49947343 76.90093683 33.57166612 37.91595454 51.25031845 57.04445294 55.93400461 49.37460649 51.30608793 66.84090253 53.11133092 208.602418 195.5870464 194.5349008 97.47606379 109.3678793 108.4021446 114.273548 119.5341595 125.245502 140.5356568 151.2129874 144.9418881 129.021717 106.3096389 129.2277534 8.20_337.1452m/z 301.8108595 335.2162318 359.2660889 317.742824 322.8470807 413.7479503 385.2762868 415.3155603 333.7776836 402.757732 358.0650568 436.731286 438.1408545 455.1238002 366.7297146 317.0994076 365.5842526 513.3170437 540.8637831 548.6478671 247.5001546 245.3019054 255.8428369 463.4715571 513.9665292 496.5116159 473.6677765 526.9673603 522.5615366 470.2091998 500.9240806 480.0888099 442.771767 449.199689 422.7601939 379.9818126 376.4155986 381.3748952 642.1151548 664.5624265 607.4314869 610.3014339 643.19133 615.9609949 229.9278164 237.294146 229.4188173 206.3808363 249.16501 217.6605378 255.263533 254.986585 266.7502727 207.3837772 253.7088536 275.1743218 257.3979735 231.8536982 242.2507496 272.115166 254.1882622 276.5513514 335.0113262 358.0718088 346.053269 212.9855742 226.7713154 213.213281 217.8324535 227.5469501 235.0153795 286.0103492 300.6642511 293.7867393 287.3394106 269.2942975 268.7565085 408.6631558 404.3880058 398.1482339 365.6585044 351.718044 341.6859193 283.4967526 305.7391334 293.5470645 247.9467883 266.532437 264.4497605 351.8190088 342.8292313 341.7089012 2.64_296.4881m/z 218.3603862 102.1059683 51.68750607 31.44999481 8.00026729 38.70061865 25.90653631 65.54441092 4.358193055 18.63718313 6.884808611 6.713942489 12.21365724 13.76361022 238.5807542 246.2578461 244.1288879 113.5074837 121.7505964 96.04780363 39.79671434 26.32108295 21.19155017 180.6033931 204.5959796 172.3925506 14.95448504 13.67015375 6.482822029 253.5236329 257.294206 273.8874377 21.9226396 29.34211337 23.58021523 306.4931617 263.7149351 274.319411 193.7159717 140.4939885 164.4351036 350.8063273 270.7271706 300.2048554 73.5702018 48.58070211 55.80247043 101.9847006 99.73190983 98.948744 302.2735074 302.0961354 314.0264571 40.41645448 25.76934114 17.50376306 144.4228501 142.0736885 152.7926449 42.95263599 23.18235564 24.04916848 20.74753038 41.05236203 41.82216833 48.28293033 38.67734186 34.34543797 218.2166549 239.4839303 233.6163059 54.79652842 58.6039538 60.64316359 175.7931533 157.200082 146.1929296 15.45450684 5.60378987 6.886092218 81.69475769 58.76237772 54.75304714 31.85069604 17.03389235 30.94431108 38.43834917 25.33013747 5.049535786 19.60247871 25.47564708 10.41387694 0.76_391.0635n 195.7883953 200.7898671 215.1741981 276.5202876 275.0909084 526.0789903 483.4758484 480.267621 220.1429167 199.8233882 214.6460221 234.6853686 273.3126976 265.4226933 170.5010308 194.4887643 200.4938412 135.5347239 186.3519763 222.8244612 268.7340298 270.5181806 290.3056428 398.5149555 357.228324 364.7654299 205.4161562 186.5713438 188.1319825 124.9686678 149.2655676 148.2642868 338.2055283 330.7363859 320.6862389 401.0357436 417.9738551 381.1248305 374.1210126 334.8872014 374.0477969 340.8597316 336.7824614 338.7133233 213.9283112 224.1797866 244.7273204 266.0608826 235.3229235 262.4730655 311.6226291 322.6334328 394.8583271 129.4782627 84.43629004 114.4820134 147.5611053 125.1211782 111.2362402 141.2926044 111.1017172 135.5137999 152.5842403 109.3553203 144.9406699 224.8010222 209.402401 219.9674918 226.8888304 188.4080334 185.5647459 532.5894681 532.9430342 532.6478524 423.8897497 456.0684693 424.8893798 344.189194 364.4581373 347.6618498 180.8407841 202.9678732 190.1745637 296.5648448 287.8245932 290.255356 229.1905297 183.3669563 209.4364291 199.1871333 226.0546464 163.6240866 1.45_324.0285m/z 43.17509003 62.57358732 62.78747071 69.84557201 46.71288182 70.01873398 67.23151976 51.2965163 46.03781271 67.08860043 73.74288121 144.8792538 172.2428987 164.7576038 1.514109479 9.667631426 5.650007613 1.798379591 7.520447383 106.1518521 148.1169117 143.9715981 45.21024969 42.47894503 71.78331579 98.24831332 82.93823938 115.4827621 157.1951823 136.013066 143.6916675 147.9517659 158.1735781 131.7586689 124.9214681 114.0533575 150.5350895 85.59369425 86.6918964 84.63418132 8.581205064 6.449256845 69.07399571 52.83944373 56.48211356 51.59119589 64.68135944 66.85265882 9.349268569 7.795433788 10.76200072 66.53169032 103.4150147 104.5383966 101.4711665 93.76265736 79.81459475 91.68686736 89.04329627 96.02047144 88.19751267 83.20502129 91.35507431 70.6215101 69.27950102 50.93946145 77.9843385 85.72638653 72.94558565 71.20009917 60.07186316 73.49229344 61.07883691 66.35445184 50.70470273 195.2421423 153.6080789 131.2774144 47.12089808 54.02874756 38.90273989 43.45068789 54.60344331 52.85808077 10.9268373 16.80573531 31.8539842 28.0836765 14.88881708 2.52_312.0948m/z 820.486181 914.9094673 988.7994572 1034.018564 1144.444579 1678.222676 1537.536506 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321.4785227 689.778858 656.5906594 666.1375493 557.165606 527.7882935 551.4443502 371.5468634 426.2341566 379.6358417 493.7265916 454.6369651 468.0562378 3.89_706.1293m/z 155.6098457 129.3259888 133.9932328 116.1759274 83.00564677 134.9708007 135.5646619 106.8404048 71.70718709 74.64774763 68.20206127 23.82563722 20.86935624 12.67818152 346.0227858 335.1702353 301.1361391 254.1272745 253.7350912 248.3354363 124.3231617 110.816254 103.1550307 281.4825421 255.2491175 260.4141774 74.49819526 96.18777463 54.69239514 351.8301594 280.7434091 336.2287933 273.215548 261.703307 237.51794 89.06313254 111.6252874 99.23369208 14.05822546 32.20901186 27.44198494 246.2248553 273.5414269 271.5499833 191.7065872 160.1588945 161.3848425 183.2499499 172.763655 150.1047295 216.8722615 213.0992631 201.2102004 77.03389251 62.79805449 89.56392767 155.8538718 161.1918669 135.002249 99.34204946 83.75928545 107.5070813 151.0812742 146.595624 120.9693947 197.9640937 196.9593386 189.6723704 452.0846374 455.7276047 433.3659372 124.4777069 112.8175351 96.33807128 426.8230947 353.5031978 375.5517883 19.47561778 18.35896982 112.42311 113.9743032 127.2205745 94.42529299 95.8776991 97.87456944 128.2712316 127.3198706 105.6553655 120.6624849 96.7376582 113.8173006 1.49_540.2507m/z 323.3952876 302.5642433 439.9958902 335.2603394 342.4291086 456.0642291 567.6332081 448.9668812 83.11408085 88.16542738 173.6140839 113.876485 106.8418762 164.3217966 2537.933696 2555.675895 2518.711109 1489.617815 1410.884904 1470.479911 54.96292821 71.54150725 159.3731268 115.9826078 101.2725465 111.9972863 159.9755942 106.3942636 328.7583597 279.389831 233.5961707 112.1754293 86.51251595 125.1510264 478.5469602 437.7922669 469.7115525 65.74787175 109.3871823 2014.635917 1744.954556 1759.537373 1406.858458 1448.113283 1277.215017 2087.888775 2174.594351 2172.65488 2283.238186 2475.384449 2237.817806 202.8413144 188.1195665 84.14767994 190.2064074 196.5343179 220.5632908 201.6096231 119.7258065 185.7379265 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122.2402303 140.355587 137.1085058 146.5705521 45.74488213 54.68483811 41.28314644 54.96038774 76.87311866 70.81098926 43.95048005 27.16822018 48.43474148 39.71576979 40.73642918 44.8637628 57.6143827 43.20694948 60.32394874 20.2183593 18.09214184 17.26086277 30.59760403 29.79378066 43.84070225 107.0074128 115.1001174 109.9899323 100.6846582 103.3859571 103.6060797 96.47384427 87.34510012 79.54043345 120.6295059 116.9268938 116.9634352 47.48106169 52.99760561 44.05024943 50.08667231 52.33452747 48.96676539 57.33425266 48.24108564 49.15602477 43.2146227 43.18741786 51.36919148 44.94630754 45.03010437 49.28930916 19.6745177 18.00990408 21.76454112 15.17471757 17.49659598 17.21228212 32.1630336 38.44353961 41.83626429 35.7296529 32.52238038 44.39763235 18.78600914 10.64985823 37.40188935 26.61155531 23.36008237 28.42520377 28.36479694 26.52972806 15.39387092 20.86222293 25.50704167 29.83753326 1.08_677.9797m/z 253.7089425 206.2209996 206.7624753 145.1630521 91.70497557 43.94210645 24.91250927 50.26159684 245.8051254 206.5863037 169.7829936 101.8556908 82.91013518 93.66174057 175.7137388 216.9191512 241.0694812 241.8560051 266.5279892 187.3965587 306.134884 279.9462703 292.7580297 99.24645462 90.99588252 79.94819558 328.9509763 354.7635337 387.0521391 262.3486606 275.8217724 272.054169 82.30349419 67.96309622 73.86557687 52.10405807 31.45843866 28.79262832 116.0673508 162.0229949 114.5072161 75.42690673 137.4846233 42.22260836 168.091649 164.8210801 197.9746155 204.797612 170.4517665 208.7249984 164.5388599 134.5927042 198.5045758 276.9830888 233.0681714 184.6489479 248.1931664 233.7569663 294.7635071 402.2382145 392.1556801 399.4461186 369.9247299 297.0928273 424.9654339 303.3327855 249.3194629 288.9674447 254.5125248 288.6845597 304.9432061 258.382753 233.7958923 239.1469723 267.3465514 272.1394445 256.2247661 73.44711062 81.67773918 40.72486377 218.0402975 199.1520027 196.223554 195.6193548 205.932203 168.6840811 184.2002525 188.9427828 190.7587229 152.8598055 247.3547665 182.0869494 1.14_178.9662m/z 48.32478098 40.82559813 46.59454521 61.9514612 55.36761602 138.8017781 138.1521334 124.6108599 79.557317 75.83332817 64.62102282 106.103662 110.1322041 110.4350149 64.3110046 64.93474293 68.42468937 117.4404823 107.3093944 100.3748343 68.62268718 60.53829948 69.42835396 84.00773167 71.44970072 63.36700475 80.01111939 94.72674914 89.32470379 98.60037692 106.4630562 102.6913517 141.8820755 156.3372537 154.5823264 123.9953222 115.6712089 113.444104 86.5453588 82.50038513 71.82586895 65.94867846 56.88638067 66.4103263 31.45155106 28.45503556 31.74358274 32.12727369 43.62310497 41.706114 27.66724637 29.9271921 34.32835278 125.6006639 119.9119697 113.8838892 105.5353371 96.64784184 98.08733925 45.1491428 28.10113838 36.6269579 67.95785196 67.68526159 67.42734415 9.416153471 8.235376692 3.121151984 11.01038448 3.399164789 15.18431529 15.68892267 9.173337473 22.18586234 13.5170433 31.71967849 97.12607282 93.12501446 94.55541612 40.81884986 48.4817391 53.38975871 45.1064198 54.62100733 48.15951357 16.96104113 30.93414753 35.77988616 27.26514774 26.61766578 25.77744934 0.81_484.9792m/z 279.3035645 248.5566372 272.3891739 325.411232 309.2181614 406.7457201 355.8548446 421.1005726 361.4891292 385.2520407 353.8311512 255.44628 247.2737328 201.1424951 286.0025698 308.8162886 283.3797984 363.2838228 343.8536139 377.7198706 258.7871623 255.2165576 218.3069951 452.1413371 394.4433573 444.7600054 382.9035352 382.5395487 391.2471789 421.7251393 424.3439561 410.2048544 394.0993496 371.7150826 353.8965988 321.3953802 302.3817986 287.6396862 242.4017383 257.595134 253.3190569 300.3862548 354.8988771 318.6125574 199.2800161 182.2300824 202.7706172 190.7320744 192.4529831 170.2808075 277.9457045 227.6274471 274.3476107 399.0607198 400.0711594 401.8113068 346.8870185 369.0100711 351.8594343 565.5343349 591.9454111 578.668338 605.1611108 657.2244951 626.1096399 116.102437 111.0080222 111.9286908 164.5650318 152.9175381 156.2196942 172.1432803 198.337503 176.1173533 193.7399536 220.7505451 206.7824589 270.527149 317.486432 240.979737 240.938975 216.8415158 227.6978438 250.6080453 252.5785351 235.2506796 236.2554639 239.4990171 228.9851615 263.154454 236.3669464 238.594559 0.74_544.9949m/z 1300.253511 2160.670621 2798.242503 2241.844374 1638.374492 1337.481419 1304.098114 1066.017042 1625.532274 2110.008604 2205.568807 1203.583219 1222.211631 1247.259815 5683.835683 3878.832239 3907.456049 7106.558239 5706.69692 5772.489434 1559.352434 1583.692349 1860.288882 1063.165698 961.8279545 1013.546309 2758.850189 2778.037026 2743.278471 1787.738083 1805.598601 1758.46512 1782.927041 1816.555366 1651.551141 1164.855176 1154.671669 1128.487926 1364.311479 1319.15874 1454.777334 3949.066543 2131.779452 3807.527507 9866.407713 14066.50852 10096.83721 1312.802431 9049.495005 1329.791691 4836.973582 6823.503241 2412.472979 1711.624296 1783.468301 2989.93166 1634.867071 2386.646041 1629.279731 2682.820943 1945.754747 2861.703266 2352.679248 2255.052648 2322.707372 1054.842973 983.3759311 1008.210338 1061.093131 1188.590224 1226.896769 1044.569144 897.5449483 1034.571845 882.6913031 1090.633523 898.6839028 1348.249276 1674.697383 1528.715813 2323.22297 2330.101972 2323.456907 2244.716667 2309.61662 2289.975608 1227.426696 1452.464666 1393.069145 1520.19185 1291.827364 1608.966961 0.89_802.9802m/z 757.8562033 730.6256866 655.3717132 591.8466153 631.5564072 289.1070601 381.392909 375.8215138 1045.226365 897.4044306 859.0264789 405.2061688 471.9565995 361.8437409 620.1492744 628.9025088 712.3053425 886.3042964 917.7407412 962.9761402 986.6237582 927.865576 953.5116997 210.6979963 195.2815438 221.5440181 1308.906924 1344.847276 1209.183836 1165.661797 1122.443484 1075.265965 493.4355279 524.161903 446.7468285 399.6763997 365.5850715 343.0100623 479.0628119 570.7522423 471.8910204 502.0554685 472.8834392 471.4727164 634.6541657 577.5346196 634.0483849 593.0951321 595.1544203 620.2698501 664.6199735 588.0714804 679.4020448 1275.20904 1252.931095 1067.941856 1063.77147 1014.514798 1103.173563 1347.478259 1300.645141 1371.617619 1365.324984 1341.840649 1398.650577 450.4517856 482.2875419 420.583521 692.7895051 653.3765299 642.6618072 478.1479768 736.8877243 513.494139 617.3289259 497.0996452 669.721386 467.2151414 429.174263 313.7158429 925.7514072 903.1255301 900.5528442 799.6086444 598.457619 616.5102477 864.4272785 826.9871989 818.9767336 796.8570068 876.7741121 741.052851 2.66_754.0868m/z 88.07682086 93.57020608 67.42470113 78.85551912 45.82091787 16.97370371 290.5642293 233.0998333 316.9044142 42.1505278 63.77773475 13.37689618 234.339486 310.7910715 310.1321344 148.2639836 127.1452833 119.1402211 138.0072416 117.9284525 135.9287374 3.95212925 75.3565058 69.63768211 78.29609412 128.5413247 116.2755354 152.0402944 132.2708856 98.99990111 118.9441011 0.179097475 0.824209389 16.25629483 18.69832662 31.02409415 13.38637732 52.83688207 64.137541 58.08997288 220.0942602 254.8394945 215.9988364 160.994665 161.4860359 170.4621755 167.473993 193.8458587 170.7862628 66.97458941 72.31815604 81.61057099 144.5955957 131.9082016 111.261334 111.9433785 115.3880183 98.75212398 83.63032533 87.82552315 89.66531427 1431.725218 1297.47414 1404.577312 955.833168 907.8192116 905.9771881 554.7732549 581.583202 553.6500075 285.869804 214.0356899 261.0719407 98.12558252 99.34795832 74.0701886 43.49930219 48.68469935 40.96561589 54.27795899 63.37961853 64.7645136 16.93085227 17.77061388 21.45145258 14.72427905 7.851325111 10.61027237 0.76_512.0012m/z 183.7110701 205.3608487 216.8460198 258.1857546 229.6251009 258.5019838 290.4486429 215.6788789 166.5521392 198.9028137 204.8622981 239.3868422 251.9853964 278.9009888 233.5017979 251.8708616 249.137063 296.9768503 357.1199187 409.8089055 304.8350009 282.5521508 364.6120966 265.7338644 262.9422339 221.6888929 276.0415106 294.7362089 320.5586595 263.0389473 251.0986594 251.208268 652.4831044 610.7058912 599.669034 287.4922139 269.5879128 275.1481308 339.748676 274.2395538 326.2918991 201.2102886 212.8251135 213.3096372 200.1998134 190.9605574 173.9222105 176.0626398 197.3960383 165.4297464 166.3847181 161.1570849 182.2475319 113.0433184 148.5956747 203.1366251 126.2476735 183.5398888 121.6129174 197.9023912 182.3910283 230.1378923 217.4254206 235.3556494 230.5045152 178.4087449 142.8086517 165.9449441 130.1810812 149.1281719 160.3236122 174.611554 141.9917987 163.1865617 165.5252792 181.7659335 172.8557509 305.4266574 325.713733 323.897096 227.7826756 209.5127439 218.7272789 222.4301841 258.1801145 270.3126905 96.51447791 117.7423295 110.8565286 118.0392279 109.609417 135.0154038 0.89_776.4985m/z 55.6864641 50.89916457 45.36815836 29.10044951 27.94299373 15.74604015 13.13310078 129.8684616 136.5574665 124.2703258 23.19445108 16.55800784 37.3967696 35.69558771 31.27866154 49.06252726 132.1290779 117.9581063 133.210472 136.7824672 165.1235914 153.8345517 280.0379071 266.6077975 282.9940319 122.1396158 124.2131249 127.9039271 47.8995092 30.8527208 53.98784569 23.43693037 29.78266798 6.481840037 56.07879877 50.96491235 60.61567505 9.335360043 6.526439902 25.72253349 27.42455146 21.07640795 37.34995902 31.34077393 33.92008304 27.74553046 25.49936562 23.54167461 147.6235231 163.6947226 126.8569028 93.11659226 110.7367067 101.1194799 362.1208256 363.8757938 349.4774636 281.6042124 227.9288013 309.1613362 13.41283069 4.183913215 14.73841377 47.99006208 44.07071136 47.90093715 30.2779816 27.55140201 22.14618632 18.0759517 15.54871538 21.99951884 23.97688142 32.70357796 29.12871018 77.73370428 78.30650526 71.55145319 28.4907572 31.84980615 30.31424813 73.47984006 61.13306366 46.58796322 69.1318615 70.49483294 47.57007988 2.76_385.0472m/z 131.8598253 133.1695474 102.0514477 124.088853 126.3528042 51.45667827 20.06914494 12.24112178 881.5121401 826.7121082 932.7660291 914.6163112 921.118991 847.9842178 165.1694901 193.703197 180.1429497 336.4428835 345.5464719 382.1385488 57.83116606 55.13219312 69.66858364 80.46523998 119.175775 107.1104361 24.30939655 21.94045719 24.73766829 84.39194388 82.66231774 62.89513978 60.93962309 42.25329184 58.96188289 42.49285785 44.31092698 38.77783782 554.5954543 606.8769261 560.3847768 629.4871953 705.1460922 679.2978889 551.4306738 673.3280117 538.2123619 528.1588243 467.8381726 581.1185323 424.6526941 336.2970509 460.881474 9.040578776 22.0296724 11.82942764 52.32077585 25.20706112 34.01742336 40.2002366 52.45790285 31.0183766 42.19732815 21.51600325 45.95520505 64.4967838 64.43923114 77.84116053 144.7288836 123.8487334 124.7615873 114.435517 132.9159873 122.601935 152.4570441 127.2005498 132.4252365 1223.978453 1235.011263 1183.568677 82.21390435 70.99297304 82.90266 54.03484909 39.59375689 56.23031093 89.44109446 46.46905103 52.32980238 110.1398968 106.6356038 123.4056483 0.89_855.0237m/z 274.7087836 255.7420161 242.6815822 238.0645319 258.9114846 100.4054054 137.381993 126.0452583 353.3605228 307.8825605 297.4068 211.039438 268.9292991 234.1264887 135.2234753 198.4840585 191.8854049 239.2059036 270.6353863 229.425909 513.7178128 495.1255026 435.7054918 105.101072 127.7872774 88.97367389 428.9101387 419.3421819 433.1986644 469.7503097 449.9149959 480.7794439 379.4929949 358.2779673 354.5438795 178.9815721 141.5636427 130.6755717 251.0839907 307.9006899 257.3180771 92.90269154 103.6453861 74.85344729 172.6709696 196.9338267 207.3856478 238.4679544 192.5989989 226.932999 161.834631 140.7906099 161.5814909 410.7367905 521.4957744 375.1101263 395.1303744 357.1657848 380.0928044 471.4831298 560.2214586 546.3051784 582.190444 536.3900564 593.9049793 260.7180445 259.3115047 222.8895074 297.289115 258.2711909 231.451447 231.0223351 250.6458868 217.338618 230.7112694 214.5030523 246.5524012 193.2035589 230.0785287 228.936246 299.3001531 321.7789168 277.9565944 364.0875593 256.9625267 279.3785178 251.108573 207.6005824 181.1711224 174.3768049 316.3109552 249.7722525 2.78_400.1098n 987.8085095 931.990803 965.6521684 796.0614967 814.0398684 899.2428485 801.6550783 895.3391282 516.9939029 498.9904492 501.2386682 560.7534214 578.1755361 549.9476048 3306.814082 3050.895409 3230.873267 1907.08191 2072.313702 2020.45218 866.1548715 819.647243 877.8017399 1417.692348 1580.804596 1431.69416 743.3145613 735.4026592 837.9931572 1051.937143 1026.835147 1037.668814 938.6158288 784.741509 872.3549304 1256.753172 1303.003198 1342.215041 537.6003267 615.3204166 536.967329 1096.231602 1142.447824 1055.473742 805.5690992 847.5112406 734.3418427 660.5716275 600.8535224 608.7342868 1916.714566 1732.15845 1840.198182 766.3143417 774.9010904 875.6742725 921.0923901 913.2429301 941.5844322 1356.654115 1513.872588 1456.223196 1117.729782 1115.020048 1147.4431 1282.598424 1235.363784 1237.548112 1433.682617 1412.968814 1427.412918 541.8242111 508.1973746 504.6816861 662.6501263 626.1015413 675.5613825 454.9185802 534.6447975 523.264989 647.3447826 654.2170686 685.3365439 741.4873952 729.9102364 741.7826347 492.2504663 463.1651729 464.3621665 530.9616008 486.3195803 464.9292389 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 1.14_531.2414m/z 1.139416667 531.241409 4.83_297.0656m/z 4.829483333 297.065567 0.81_558.0606m/z 0.811766667 558.060635 11.02_347.2417m/z 11.01623333 347.2417283 5.18_281.1002m/z 5.177583333 281.1001803 4.12_213.1240m/z 4.12015 213.1239806 8.52_580.2834m/z 8.519633333 580.2834183 5.33_227.1390m/z 5.334033333 227.1389513 7.02_568.2974m/z 7.01905 568.29744 9.74_987.4882m/z 9.7409 987.4881663 7.10_928.4404m/z 7.10095 928.4403589 4.45_723.2297m/z 4.447783333 723.2297081 5.08_482.5038m/z 5.0752 482.5038313 2.91_253.0691m/z 2.906266667 253.0691329 5.18_574.9573m/z 5.177583333 574.9573082 14.22_381.1185m/z 14.22253333 381.1184868 7.39_250.9772m/z 7.387633333 250.9771948 7.49_922.9644m/z 7.490016667 922.9643593 9.01_233.0358m/z 9.011083333 233.0358472 7.49_923.4643m/z 7.490016667 923.4643015 10.93_332.1389m/z 10.93433333 332.1389196 4.35_838.4001m/z 4.3454 838.4000975 7.49_933.9548m/z 7.490016667 933.9548046 1.06_723.0547m/z 1.0575 723.0547302 7.49_934.4597m/z 7.490016667 934.4597366 5.37_544.9673m/z 5.374983333 544.9673459 6.74_596.7950m/z 6.739733333 596.7950162 4.81_929.4341m/z 4.809 929.4340823 7.26_321.0039m/z 7.264766667 321.0038633 3.57_596.6702m/z 3.574633333 596.6701592 4.35_849.3911m/z 4.3454 849.391111 2.56_211.1083m/z 2.55815 211.1082637 13.06_409.2329m/z 13.06251667 409.2328941 3.35_842.3337m/z 3.349383333 842.3337004 9.64_210.9953m/z 9.638516667 210.9952983 5.37_509.5085m/z 5.374983333 509.5085127 13.98_222.0194m/z 13.9768 222.0194435 5.93_593.8299m/z 5.928016667 593.8299041 5.35_490.0129m/z 5.354516667 490.0129248 14.14_297.2410m/z 14.14061667 297.2409837 3.08_272.9569m/z 3.083183333 272.9569204 1.47_902.0626m/z 1.467133333 902.0625502 5.68_601.2768m/z 5.682283333 601.2767817 14.75_649.1207m/z 14.74756667 649.1207384 3.08_731.1223m/z 3.083183333 731.122299 2.58_259.1293m/z 2.578633333 259.129315 6.72_512.3067m/z 6.719266667 512.3067115 8.36_646.3130m/z 8.3558 646.3130146 6.47_844.4830m/z 6.473516667 844.4830388 13.85_358.1640m/z 13.85395 358.1640152 0.81_618.0746m/z 0.811766667 618.0746055 12.39_222.0179m/z 12.39393333 222.0178851 8.62_790.3955m/z 8.622016667 790.3955392 1.16_363.0367m/z 1.159883333 363.0367384 7.89_957.7622m/z 7.8922 957.7621832 7.24_788.8055m/z 7.2443 788.8055491 5.54_551.9813m/z 5.53895 551.9812716 11.91_223.0170m/z 11.90986667 223.0170455 4.35_838.9044m/z 4.3454 838.9043992 12.80_511.1476m/z 12.79611667 511.1475797 2.76_834.0801n 2.762916667 815.0622572 6.47_833.5091m/z 6.473516667 833.5091077 5.52_832.3582m/z 5.518466667 832.3581726 5.40_980.0367m/z 5.395466667 980.036683 12.66_289.0805m/z 12.66015 289.0804557 11.14_130.9743m/z 11.1391 130.9743186 13.25_981.2934m/z 13.2468 981.2933663 4.35_900.4129m/z 4.3454 900.4129112 6.47_874.9191m/z 6.473516667 874.9191105 5.18_849.2472m/z 5.177583333 849.247187 3.27_659.8049m/z 3.267483333 659.8048657 13.29_966.2963m/z 13.28776667 966.2962978 4.20_231.9358m/z 4.20205 231.9358172 7.97_210.9900m/z 7.9741 210.989973 13.12_973.2957m/z 13.12395 973.2957452 13.79_501.1330m/z 13.79251667 501.1329685 11.00_276.0512m/z 10.99576667 276.0512386 6.47_874.4219m/z 6.473516667 874.421929 13.08_977.2899m/z 13.08298333 977.2898681 12.31_973.2836m/z 12.31203333 973.2835627 11.83_993.2812m/z 11.82795 993.2811684 2.99_513.6198m/z 2.988166667 513.6198408 1.04_883.0087m/z 1.037016667 883.0086986 4.00_754.7180n 3.997283333 735.7002074 7.39_762.8819m/z 7.387633333 762.8819222 5.93_908.3819m/z 5.928016667 908.3818734 3.35_841.3374m/z 3.349383333 841.3373634 9.90_981.4635m/z 9.897333333 981.4634545 14.24_201.9522m/z 14.24301667 201.9521975 1.06_800.0329m/z 1.0575 800.0329087 13.23_457.2012m/z 13.22633333 457.2012178 4.16_712.2368m/z 4.1611 712.2368241 3.81_660.2967m/z 3.813 660.2967478 11.04_238.9306m/z 11.03671667 238.9305877 3.29_843.4600m/z 3.28795 843.4599911 12.15_166.9940m/z 12.14821667 166.9940188 5.37_551.4894m/z 5.374983333 551.4894076 4.93_534.9925m/z 4.931866667 534.9924575 6.86_830.9038m/z 6.855233333 830.9037555 3.43_241.0828m/z 3.4313 241.0827538 12.39_990.2826m/z 12.39393333 990.2825976 2.91_559.9069m/z 2.906266667 559.9068864 14.30_243.1940m/z 14.29706667 243.1939773 12.98_937.3030m/z 12.9804 937.3029902 4.06_722.2193m/z 4.058716667 722.2193235 5.35_488.5140m/z 5.354516667 488.5139684 4.00_714.6744m/z 3.997283333 714.6744176 8.10_829.3726m/z 8.096966667 829.3725866 11.00_207.1009m/z 10.99576667 207.100936 7.20_790.3541m/z 7.203333333 790.3541154 1.08_783.0147m/z 1.077983333 783.0147374 14.14_170.9769m/z 14.14061667 170.9769283 12.72_276.0517m/z 12.72156667 276.0517035 6.41_852.4946m/z 6.412083333 852.4945748 11.77_970.2861m/z 11.76651667 970.2861471 14.75_992.3047m/z 14.74756667 992.3046822 4.00_743.1812m/z 3.997283333 743.1811979 1.69_636.0786m/z 1.685 636.0786485 3.41_806.0785m/z 3.410816667 806.0784776 9.74_247.0524m/z 9.7409 247.0523987 4.91_545.4869m/z 4.911383333 545.4868568 4.28_723.2300m/z 4.283966667 723.22997 4.77_554.6672m/z 4.76805 554.6671979 4.00_750.7312n 3.997283333 749.6998382 1.04_905.9923m/z 1.037016667 905.9923269 7.71_761.8391m/z 7.7079 761.8391197 14.44_685.3608m/z 14.44041667 685.3608348 4.00_720.6854m/z 3.997283333 720.6853604 7.45_913.7635m/z 7.449066667 913.7635253 9.74_264.0323m/z 9.7409 264.0323324 1.08_725.9935m/z 1.077983333 725.9934559 4.00_738.7108m/z 3.997283333 738.7107976 6.60_646.2977m/z 6.5964 646.2976792 0.87_500.4539m/z 0.8732 500.4539416 1.18_445.2036m/z 1.180366667 445.2035708 6.41_431.9977m/z 6.412083333 431.9976556 3.06_976.0652m/z 3.062716667 976.065239 2.66_477.5636m/z 2.660533333 477.5636192 5.03_702.5295m/z 5.03425 702.5295081 11.75_149.9839m/z 11.74605 149.9838743 4.00_746.1863m/z 3.997283333 746.1863452 6.92_658.3216m/z 6.916666667 658.3216303 2.54_431.5740m/z 2.537666667 431.5740278 14.16_443.2405m/z 14.1611 443.2404969 13.43_145.0259m/z 13.4313 145.0259454 2.05_317.1216m/z 2.0536 317.1215833 6.39_851.4231m/z 6.391616667 851.4230501 5.37_537.4886m/z 5.374983333 537.4885933 3.08_289.1039m/z 3.083183333 289.1038936 4.06_422.0294m/z 4.058716667 422.0293674 1.12_702.0348m/z 1.118933333 702.0347652 4.00_727.7143m/z 3.997283333 727.7143223 13.37_908.8532m/z 13.36986667 908.8532214 2.33_423.1067m/z 2.3329 423.1067072 4.39_394.1041n 4.38635 375.0862867 14.34_235.0133m/z 14.33801667 235.0133128 11.71_995.2849m/z 11.70508333 995.284872 3.08_317.1216m/z 3.083183333 317.1215721 5.08_169.9892m/z 5.0752 169.9891727 6.37_598.0352m/z 6.371133333 598.0351743 13.25_979.2901m/z 13.2468 979.2900559 4.00_716.2222m/z 3.997283333 716.2222305 3.85_504.5992m/z 3.85395 504.5991693 2.76_806.6005n 2.762916667 787.5826329 4.77_748.1958m/z 4.76805 748.195801 3.06_503.5330n 3.062716667 484.5151237 4.02_641.6792m/z 4.017766667 641.679161 5.42_950.4515m/z 5.41595 950.4514925 1.97_423.1051m/z 1.971683333 423.1051147 12.70_397.2171m/z 12.7011 397.2171178 3.85_643.6422m/z 3.85395 643.642161 4.00_706.6876m/z 3.997283333 706.6876477 1.04_549.0785m/z 1.037016667 549.0785042 7.06_352.1521m/z 7.06 352.1520621 4.18_380.1983m/z 4.181583333 380.1982713 3.01_794.6126m/z 3.00865 794.6126065 1.06_637.0158m/z 1.0575 637.0158163 12.80_543.1902m/z 12.79611667 543.1902463 3.06_944.1208m/z 3.062716667 944.1208428 4.00_768.2139n 3.997283333 749.1960313 11.14_186.9472m/z 11.1391 186.9472383 4.00_754.1722m/z 3.997283333 754.1721892 2.39_879.1483m/z 2.394333333 879.1482862 6.47_834.0118m/z 6.473516667 834.0118132 2.05_379.0915m/z 2.0536 379.0914662 4.00_727.2123m/z 3.997283333 727.2122717 2.39_292.1031m/z 2.394333333 292.1031325 0.81_549.0789m/z 0.811766667 549.0788742 12.31_992.2871m/z 12.31203333 992.287143 3.74_637.2919m/z 3.73845 637.2918608 1.56_572.0637m/z 1.56215 572.0637029 1.47_951.6054m/z 1.467133333 951.6054231 14.10_925.3344m/z 14.09966667 925.3343681 2.39_921.0475m/z 2.394333333 921.0475264 1.04_445.9816m/z 1.037016667 445.9815698 2.39_227.0668m/z 2.394333333 227.0667541 10.10_234.0241m/z 10.10211667 234.0241083 4.00_765.7058n 3.997283333 746.6879157 13.98_451.2300m/z 13.9768 451.2300015 4.00_754.6805m/z 3.997283333 754.6804915 3.08_897.1511m/z 3.083183333 897.151147 10.98_191.0031m/z 10.97528333 191.0031098 4.06_207.1070m/z 4.058716667 207.1069816 14.67_145.0270m/z 14.66566667 145.0270282 1.08_549.9674m/z 1.077983333 549.9674389 2.33_467.0970m/z 2.3329 467.0970205 9.76_848.4076m/z 9.761366667 848.4076442 8.50_950.4595m/z 8.4992 950.4594891 5.52_831.8527m/z 5.518466667 831.8526513 4.43_441.0586m/z 4.427316667 441.0585859 3.85_704.2375m/z 3.85395 704.2374846 12.41_980.2854m/z 12.41441667 980.2854107 4.00_717.7198n 3.997283333 716.7258624 13.92_423.2475m/z 13.91536667 423.2474819 5.40_548.4795m/z 5.395466667 548.4795227 1.47_578.0094m/z 1.467133333 578.0093988 3.06_930.1174m/z 3.062716667 930.1174412 3.08_465.0390m/z 3.083183333 465.0389559 4.89_500.1463m/z 4.890916667 500.1462506 2.41_476.9826m/z 2.414816667 476.982583 5.08_713.0043m/z 5.0752 713.0043251 13.47_222.0157m/z 13.47225 222.0157469 4.04_308.0371m/z 4.038233333 308.0370641 4.91_830.0091m/z 4.911383333 830.0090681 4.89_804.0541m/z 4.890916667 804.0541412 3.06_476.5323m/z 3.062716667 476.5323494 1.32_256.1291m/z 1.323783333 256.1291209 6.56_334.1865m/z 6.555433333 334.1865377 13.92_817.3262m/z 13.91536667 817.326172 9.96_210.9920m/z 9.958766667 210.9919977 13.79_857.3462m/z 13.79251667 857.346217 3.45_288.0936n 3.451766667 287.0883059 2.09_538.6003m/z 2.09455 538.6002597 4.02_700.1962n 4.017766667 699.2057799 1.26_637.0521m/z 1.26235 637.0520588 4.93_497.0415m/z 4.931866667 497.0414865 12.35_997.2867m/z 12.35298333 997.2867456 13.10_957.2926m/z 13.10346667 957.2926328 13.71_790.4764m/z 13.7106 790.4763742 1.26_615.0723m/z 1.26235 615.0723183 14.34_817.3386m/z 14.33801667 817.3386479 1.00_660.9676m/z 0.996066667 660.967618 3.74_818.3936m/z 3.73845 818.3935821 1.75_473.0701m/z 1.746433333 473.070135 4.00_709.6930m/z 3.997283333 709.6930391 3.83_630.1960m/z 3.833466667 630.1960031 3.81_687.2160m/z 3.813 687.2159766 3.08_916.1267m/z 3.083183333 916.1267442 13.21_950.2982m/z 13.20585 950.2982416 3.06_487.5217m/z 3.062716667 487.5216764 3.08_897.4565n 3.083183333 878.438646 12.76_314.1612m/z 12.76253333 314.161226 8.34_362.2173m/z 8.335316667 362.2172794 3.06_468.5470m/z 3.062716667 468.546973 7.22_754.4544m/z 7.223816667 754.4544248 4.89_438.9730m/z 4.890916667 438.9730415 3.45_886.3789m/z 3.451766667 886.3789483 4.06_507.1987m/z 4.058716667 507.1986839 8.22_148.9783m/z 8.219833333 148.9782803 1.47_954.6125m/z 1.467133333 954.6124602 5.05_721.9999m/z 5.054733333 721.9998591 6.06_334.1864m/z 6.063983333 334.186446 6.29_946.9458m/z 6.289233333 946.945773 9.09_637.3270m/z 9.085633333 637.3270357 1.58_225.0120m/z 1.582616667 225.0119661 1.97_467.0973m/z 1.971683333 467.0972763 12.98_815.3249m/z 12.9804 815.3249372 1.47_929.0785n 1.467133333 928.0462243 3.06_449.5735m/z 3.062716667 449.5735467 3.06_499.5299m/z 3.062716667 499.5298522 3.06_461.5917n 3.062716667 460.5634657 1.06_712.9987m/z 1.0575 712.9987199 5.33_540.9938m/z 5.334033333 540.993809 12.80_847.3234m/z 12.79611667 847.32343 1.00_484.9674m/z 0.996066667 484.9673842 2.76_787.6253n 2.762916667 768.6074497 9.98_222.0200m/z 9.97925 222.0200125 1.16_362.0494m/z 1.159883333 362.0494025 13.59_817.3265m/z 13.58773333 817.3264895 1.06_813.0574m/z 1.0575 813.0574282 12.74_222.0185m/z 12.74205 222.0184859 7.95_196.9821m/z 7.953616667 196.9821389 12.92_986.8877m/z 12.91896667 986.8877049 11.44_222.0187m/z 11.43888333 222.0186617 5.37_528.5074m/z 5.374983333 528.5073749 12.58_965.3029m/z 12.57823333 965.3029055 4.06_439.2166m/z 4.058716667 439.2165626 5.93_908.8774m/z 5.928016667 908.8774128 4.00_687.7128m/z 3.997283333 687.7127717 4.02_659.1995m/z 4.017766667 659.1995464 8.12_840.3682m/z 8.117433333 840.3682287 7.73_160.9723m/z 7.728383333 160.9722796 5.70_493.0372m/z 5.702766667 493.0372307 2.64_564.5661m/z 2.640066667 564.5661293 13.41_736.8786m/z 13.41081667 736.8785675 5.14_164.9755m/z 5.136633333 164.9754857 0.63_300.0477m/z 0.634666667 300.0477414 4.18_468.5068m/z 4.181583333 468.5067697 12.48_677.8506m/z 12.47585 677.8506393 3.06_479.5365m/z 3.062716667 479.5364675 3.06_965.6134n 3.062716667 946.5955266 1.93_246.1085m/z 1.930733333 246.1085046 13.41_793.8580m/z 13.41081667 793.8579665 3.57_680.8433m/z 3.574633333 680.8432595 8.52_939.4976m/z 8.519633333 939.4975526 4.06_292.0663m/z 4.058716667 292.0663134 12.56_946.8074m/z 12.55775 946.8074284 4.02_659.7013m/z 4.017766667 659.7013423 4.02_689.2068n 4.017766667 688.2118527 8.93_236.9343m/z 8.929183333 236.9343135 6.31_752.0725m/z 6.3097 752.0725454 3.08_465.5419m/z 3.083183333 465.5419087 2.33_511.0626m/z 2.3329 511.0625556 0.76_636.0161m/z 0.757533333 636.0160836 3.06_457.5563m/z 3.062716667 457.5562917 3.06_954.0775m/z 3.062716667 954.0775257 3.06_960.0915m/z 3.062716667 960.0915165 1.97_489.0792m/z 1.971683333 489.0792259 3.08_950.1103n 3.083183333 931.0925005 4.87_792.5630m/z 4.870433333 792.563019 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