#METABOLOMICS WORKBENCH ppzhang_20240126_212511 DATATRACK_ID:4617 STUDY_ID:ST003062 ANALYSIS_ID:AN005017 PROJECT_ID:PR001908 VERSION 1 CREATED_ON February 1, 2024, 10:08 am #PROJECT PR:PROJECT_TITLE Identification of Plasma Diagnostic Biomarkers for Psoriasis Vulgaris through PR:PROJECT_TITLE HILIC-HRMS Profling PR:PROJECT_SUMMARY Psoriasis is an immune-mediated and chronic inflammatory skin disease Previous PR:PROJECT_SUMMARY research on exploring psoriasis biomarkers using metabolomics lacks a validation PR:PROJECT_SUMMARY step. Moreover, short peptide information in these studies was not investigated. PR:PROJECT_SUMMARY Here, we conducted a comprehensive HILIC-HRMS-based plasma metabolomics study on PR:PROJECT_SUMMARY different population sets, including healthy controls, psoriasis, and urticaria PR:PROJECT_SUMMARY patients. With the aim of identifying potential biomarkers specific to PR:PROJECT_SUMMARY psoriasis, the study design included a discovery step, a validation step, and a PR:PROJECT_SUMMARY further refinement step using urticaria samples. We identified 9 potential PR:PROJECT_SUMMARY biomarkers specific to psoriasis, with 5 being structurally characterized. Two PR:PROJECT_SUMMARY dipeptide biomarkers, γ-GluSer and ThrGly, along with a lysine glycation PR:PROJECT_SUMMARY metabolite, Fruc-Lys, were found to be associated with psoriasis for the first PR:PROJECT_SUMMARY time. Receiver operating characteristic curve analysis revealed all these 9 PR:PROJECT_SUMMARY biomarkers with AUC values above 0.80. A biomarker panel comprising ThrGly and PR:PROJECT_SUMMARY Fruc-Lys demonstrated high diagnostic accuracy (AUC=0.95) in distinguishing PR:PROJECT_SUMMARY psoriasis patients from healthy controls. PR:INSTITUTE Guangzhou University of Chinese Medicine PR:DEPARTMENT The Second Affiliated Hospital PR:LAST_NAME ZHANG PR:FIRST_NAME pp PR:ADDRESS Taipa, Avenida da Universidade, Taipa, Macau, China, 853, Macau, 853, Macau PR:EMAIL yb47620@um.edu.mo PR:PHONE 85388222534 #STUDY ST:STUDY_TITLE Identification of Plasma Metabolites and Peptides as Diagnostic Biomarkers for ST:STUDY_TITLE Psoriasis Vulgaris through HILIC-HRMS-Based Metabolomics ST:STUDY_SUMMARY In this work, we explored plasma metabolite and peptide biomarkers for PS ST:STUDY_SUMMARY through a three-step study using HILIC-LCHRMS based metabolomics. This involved ST:STUDY_SUMMARY a small-scale case-control study for discovery purposes, subsequent validation ST:STUDY_SUMMARY of significantly changed metabolic features using another larger group, and ST:STUDY_SUMMARY further refinement of the differential features using urticaria patient samples ST:STUDY_SUMMARY for psoriasis specificity.Finally,We identified 9 potential biomarkers specific ST:STUDY_SUMMARY to psoriasis, with 5 being structurally characterized. Receiver operating ST:STUDY_SUMMARY characteristic curve analysis revealed all these 9 biomarkers with AUC values ST:STUDY_SUMMARY above 0.80. ST:INSTITUTE Guangzhou University of Chinese Medicine ST:DEPARTMENT The Second Affiliated Hospital ST:LAST_NAME ZHANG ST:FIRST_NAME pp ST:ADDRESS Yuexiu,Guangzhou, China ST:EMAIL yb47620@um.edu.mo ST:PHONE 8681887233 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - JK1 Disease:Healthy control RAW_FILE_NAME=JK1 SUBJECT_SAMPLE_FACTORS - JK2 Disease:Healthy control RAW_FILE_NAME=JK2 SUBJECT_SAMPLE_FACTORS - JK3 Disease:Healthy control RAW_FILE_NAME=JK3 SUBJECT_SAMPLE_FACTORS - JK4 Disease:Healthy control RAW_FILE_NAME=JK4 SUBJECT_SAMPLE_FACTORS - JK5 Disease:Healthy control RAW_FILE_NAME=JK5 SUBJECT_SAMPLE_FACTORS - JK6 Disease:Healthy control RAW_FILE_NAME=JK6 SUBJECT_SAMPLE_FACTORS - JK7 Disease:Healthy control RAW_FILE_NAME=JK7 SUBJECT_SAMPLE_FACTORS - JK8 Disease:Healthy control RAW_FILE_NAME=JK8 SUBJECT_SAMPLE_FACTORS - JK9 Disease:Healthy control RAW_FILE_NAME=JK9 SUBJECT_SAMPLE_FACTORS - JK10 Disease:Healthy control RAW_FILE_NAME=JK10 SUBJECT_SAMPLE_FACTORS - JK11 Disease:Healthy control RAW_FILE_NAME=JK11 SUBJECT_SAMPLE_FACTORS - JK12 Disease:Healthy control RAW_FILE_NAME=JK12 SUBJECT_SAMPLE_FACTORS - JK13 Disease:Healthy control RAW_FILE_NAME=JK13 SUBJECT_SAMPLE_FACTORS - JK14 Disease:Healthy control RAW_FILE_NAME=JK14 SUBJECT_SAMPLE_FACTORS - JK15 Disease:Healthy control RAW_FILE_NAME=JK15 SUBJECT_SAMPLE_FACTORS - JK16 Disease:Healthy control RAW_FILE_NAME=JK16 SUBJECT_SAMPLE_FACTORS - JK17 Disease:Healthy control RAW_FILE_NAME=JK17 SUBJECT_SAMPLE_FACTORS - JK18 Disease:Healthy control RAW_FILE_NAME=JK18 SUBJECT_SAMPLE_FACTORS - JK19 Disease:Healthy control RAW_FILE_NAME=JK19 SUBJECT_SAMPLE_FACTORS - JK20 Disease:Healthy control RAW_FILE_NAME=JK20 SUBJECT_SAMPLE_FACTORS - XM1 Disease:Urticaria RAW_FILE_NAME=XM1 SUBJECT_SAMPLE_FACTORS - XM2 Disease:Urticaria RAW_FILE_NAME=XM2 SUBJECT_SAMPLE_FACTORS - XM3 Disease:Urticaria RAW_FILE_NAME=XM3 SUBJECT_SAMPLE_FACTORS - XM4 Disease:Urticaria RAW_FILE_NAME=XM4 SUBJECT_SAMPLE_FACTORS - XM5 Disease:Urticaria RAW_FILE_NAME=XM5 SUBJECT_SAMPLE_FACTORS - XM6 Disease:Urticaria RAW_FILE_NAME=XM6 SUBJECT_SAMPLE_FACTORS - XM7 Disease:Urticaria RAW_FILE_NAME=XM7 SUBJECT_SAMPLE_FACTORS - XM8 Disease:Urticaria RAW_FILE_NAME=XM8 SUBJECT_SAMPLE_FACTORS - XM9 Disease:Urticaria RAW_FILE_NAME=XM9 SUBJECT_SAMPLE_FACTORS - XM10 Disease:Urticaria RAW_FILE_NAME=XM10 SUBJECT_SAMPLE_FACTORS - XM11 Disease:Urticaria RAW_FILE_NAME=XM11 SUBJECT_SAMPLE_FACTORS - XM12 Disease:Urticaria RAW_FILE_NAME=XM12 SUBJECT_SAMPLE_FACTORS - XM13 Disease:Urticaria RAW_FILE_NAME=XM13 SUBJECT_SAMPLE_FACTORS - XM14 Disease:Urticaria RAW_FILE_NAME=XM14 SUBJECT_SAMPLE_FACTORS - YX1 Disease:Psoriasis RAW_FILE_NAME=YX1 SUBJECT_SAMPLE_FACTORS - YX2 Disease:Psoriasis RAW_FILE_NAME=YX2 SUBJECT_SAMPLE_FACTORS - YX3 Disease:Psoriasis RAW_FILE_NAME=YX3 SUBJECT_SAMPLE_FACTORS - YX4 Disease:Psoriasis RAW_FILE_NAME=YX4 SUBJECT_SAMPLE_FACTORS - YX5 Disease:Psoriasis RAW_FILE_NAME=YX5 SUBJECT_SAMPLE_FACTORS - YX6 Disease:Psoriasis RAW_FILE_NAME=YX6 SUBJECT_SAMPLE_FACTORS - YX7 Disease:Psoriasis RAW_FILE_NAME=YX7 SUBJECT_SAMPLE_FACTORS - YX8 Disease:Psoriasis RAW_FILE_NAME=YX8 SUBJECT_SAMPLE_FACTORS - YX9 Disease:Psoriasis RAW_FILE_NAME=YX9 SUBJECT_SAMPLE_FACTORS - YX10 Disease:Psoriasis RAW_FILE_NAME=YX10 SUBJECT_SAMPLE_FACTORS - YX11 Disease:Psoriasis RAW_FILE_NAME=YX11 SUBJECT_SAMPLE_FACTORS - YX12 Disease:Psoriasis RAW_FILE_NAME=YX12 SUBJECT_SAMPLE_FACTORS - YX13 Disease:Psoriasis RAW_FILE_NAME=YX13 SUBJECT_SAMPLE_FACTORS - YX14 Disease:Psoriasis RAW_FILE_NAME=YX14 SUBJECT_SAMPLE_FACTORS - YX15 Disease:Psoriasis RAW_FILE_NAME=YX15 SUBJECT_SAMPLE_FACTORS - YX16 Disease:Psoriasis RAW_FILE_NAME=YX16 SUBJECT_SAMPLE_FACTORS - YX17 Disease:Psoriasis RAW_FILE_NAME=YX17 SUBJECT_SAMPLE_FACTORS - YX18 Disease:Psoriasis RAW_FILE_NAME=YX18 SUBJECT_SAMPLE_FACTORS - YX19 Disease:Psoriasis RAW_FILE_NAME=YX19 SUBJECT_SAMPLE_FACTORS - YX20 Disease:Psoriasis RAW_FILE_NAME=YX20 SUBJECT_SAMPLE_FACTORS - DHC1 Disease:Healthy control RAW_FILE_NAME=DHC1 SUBJECT_SAMPLE_FACTORS - DHC2 Disease:Healthy control RAW_FILE_NAME=DHC2 SUBJECT_SAMPLE_FACTORS - DHC3 Disease:Healthy control RAW_FILE_NAME=DHC3 SUBJECT_SAMPLE_FACTORS - DHC4 Disease:Healthy control RAW_FILE_NAME=DHC4 SUBJECT_SAMPLE_FACTORS - DHC5 Disease:Healthy control RAW_FILE_NAME=DHC5 SUBJECT_SAMPLE_FACTORS - DHC6 Disease:Healthy control RAW_FILE_NAME=DHC6 SUBJECT_SAMPLE_FACTORS - DHC7 Disease:Healthy control RAW_FILE_NAME=DHC7 SUBJECT_SAMPLE_FACTORS - DHC8 Disease:Healthy control RAW_FILE_NAME=DHC8 SUBJECT_SAMPLE_FACTORS - DHC9 Disease:Healthy control RAW_FILE_NAME=DHC9 SUBJECT_SAMPLE_FACTORS - DHC10 Disease:Healthy control RAW_FILE_NAME=DHC10 SUBJECT_SAMPLE_FACTORS - DPS1 Disease:Psoriasis RAW_FILE_NAME=DPS1 SUBJECT_SAMPLE_FACTORS - DPS2 Disease:Psoriasis RAW_FILE_NAME=DPS2 SUBJECT_SAMPLE_FACTORS - DPS3 Disease:Psoriasis RAW_FILE_NAME=DPS3 SUBJECT_SAMPLE_FACTORS - DPS4 Disease:Psoriasis RAW_FILE_NAME=DPS4 SUBJECT_SAMPLE_FACTORS - DPS5 Disease:Psoriasis RAW_FILE_NAME=DPS5 SUBJECT_SAMPLE_FACTORS - DPS6 Disease:Psoriasis RAW_FILE_NAME=DPS6 SUBJECT_SAMPLE_FACTORS - DPS7 Disease:Psoriasis RAW_FILE_NAME=DPS7 SUBJECT_SAMPLE_FACTORS - DPS8 Disease:Psoriasis RAW_FILE_NAME=DPS8 SUBJECT_SAMPLE_FACTORS - DPS9 Disease:Psoriasis RAW_FILE_NAME=DPS9 SUBJECT_SAMPLE_FACTORS - DPS10 Disease:Psoriasis RAW_FILE_NAME=DPS10 SUBJECT_SAMPLE_FACTORS - QC1 Disease:QC RAW_FILE_NAME=QC1 SUBJECT_SAMPLE_FACTORS - QC2 Disease:QC RAW_FILE_NAME=QC2 SUBJECT_SAMPLE_FACTORS - QC3 Disease:QC RAW_FILE_NAME=QC3 SUBJECT_SAMPLE_FACTORS - QC4 Disease:QC RAW_FILE_NAME=QC4 SUBJECT_SAMPLE_FACTORS - QC5 Disease:QC RAW_FILE_NAME=QC5 SUBJECT_SAMPLE_FACTORS - QC6 Disease:QC RAW_FILE_NAME=QC6 SUBJECT_SAMPLE_FACTORS - QC7 Disease:QC RAW_FILE_NAME=QC7 SUBJECT_SAMPLE_FACTORS - QC8 Disease:QC RAW_FILE_NAME=QC8 SUBJECT_SAMPLE_FACTORS - QC9 Disease:QC RAW_FILE_NAME=QC9 SUBJECT_SAMPLE_FACTORS - QC10 Disease:QC RAW_FILE_NAME=QC10 SUBJECT_SAMPLE_FACTORS - QC11 Disease:QC RAW_FILE_NAME=QC11 SUBJECT_SAMPLE_FACTORS - QC12 Disease:QC RAW_FILE_NAME=QC12 SUBJECT_SAMPLE_FACTORS - QC13 Disease:QC RAW_FILE_NAME=QC13 SUBJECT_SAMPLE_FACTORS - QC14 Disease:QC RAW_FILE_NAME=QC14 #COLLECTION CO:COLLECTION_SUMMARY Fasting blood samples were collected in the morning using BD Vacutainer EDTA CO:COLLECTION_SUMMARY tubes. Subsequently, all samples were promptly transported to the laboratory CO:COLLECTION_SUMMARY under cold chain conditions. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS 4℃ #TREATMENT TR:TREATMENT_SUMMARY NO Treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Small molecules were extracted using methanol. the samples underwent SP:SAMPLEPREP_SUMMARY centrifugation at 2500 g for 10 minutes and were then stored in a -80 °C SP:SAMPLEPREP_SUMMARY refrigerator until further use. Fifty microliters of each sample were mixed with SP:SAMPLEPREP_SUMMARY 200 μL of cold methanol by vortexing for 60 seconds. The mixture was then SP:SAMPLEPREP_SUMMARY placed at -20 °C for 30 minutes before undergoing centrifugation at 14,000 g SP:SAMPLEPREP_SUMMARY for 30 minutes at 4°C. The resulting supernatant was transferred and subjected SP:SAMPLEPREP_SUMMARY to lyophilization. For reconstitution before LC-HRMS analysis, 30 microliters of SP:SAMPLEPREP_SUMMARY a 50% (V/V) methanol aqueous solution were added to each lyophilized sample. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME SeQuant ZIC-HILIC (100 x 2.1mm,3.5um) CH:SOLVENT_A water/FA (99.9:0.1); 20 mM ammonium acetate CH:SOLVENT_B ACN/FA (99.9:0.1) CH:FLOW_GRADIENT initially 80% B for 4 min, linear 80–20% B in 15 min, kept 20% B for 10 min CH:FLOW_GRADIENT and column equilibration with 80% B for 5 min; flow rate, 0.2 ml/min CH:FLOW_RATE 0.2 ml/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The MS parameters were set as follows: mass resolution, 70,000; maximum MS:MS_COMMENTS injection time, 200ms; autogain control, 3e6; scan range, m/z 60-900.The HESI MS:MS_COMMENTS source was set as follows: spray voltage, ±3.60 kV with polarity switching; MS:MS_COMMENTS sheath gas flow rate at 30 arbitrary units; auxiliary gas flow rate at 10 MS:MS_COMMENTS arbitrary units; capillary temperature, at 320°C; auxiliary gas heater MS:MS_COMMENTS temperature, 350 °C; S-lense level, 55. The acquired raw data from the LC-HRMS MS:MS_COMMENTS analysis were pre-processed using Compound Discover software v3.3 (Thermo Fisher MS:MS_COMMENTS Scientific) for peak picking, alignment, and mass spectral deconvolution MS:ION_SOURCE_TEMPERATURE 350 MS:ION_SPRAY_VOLTAGE 3.6kv MS:IONIZATION polarity switching was used #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS arbitrary units MS_METABOLITE_DATA_START Samples DHC1 DHC2 DHC3 DHC4 DHC5 DHC6 DHC7 DHC8 DHC9 DHC10 DPS1 DPS2 DPS3 DPS4 DPS5 DPS6 DPS7 DPS8 DPS9 DPS10 JK1 JK2 JK3 JK4 JK5 JK6 JK7 JK8 JK9 JK10 JK11 JK12 JK13 JK14 JK15 JK16 JK17 JK18 JK19 JK20 QC1 QC10 QC11 QC12 QC13 QC14 QC2 QC3 QC4 QC5 QC6 QC7 QC8 QC9 XM1 XM2 XM3 XM4 XM5 XM6 XM7 XM8 XM9 XM10 XM11 XM12 XM13 XM14 YX1 YX9 YX10 YX11 YX12 YX13 YX14 YX15 YX2 YX16 YX17 YX18 YX19 YX3 YX20 YX4 YX5 YX6 YX7 YX8 Factors Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:Healthy control Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:QC Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Urticaria Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis Disease:Psoriasis γ-GluSer 3.09E+08 4.19E+08 3.73E+08 5.78E+08 2.81E+08 4.52E+08 2.67E+08 2.87E+08 6.20E+08 3.13E+08 1.75E+08 1.83E+08 3.44E+08 1.75E+08 2.21E+08 1.40E+08 2.15E+08 1.40E+08 1.63E+08 2.98E+08 2.41E+08 1.98E+08 3.90E+08 3.27E+08 2.96E+08 4.41E+08 3.28E+08 6.80E+08 2.87E+08 3.38E+08 2.98E+08 5.24E+08 3.97E+08 2.32E+08 5.61E+08 2.86E+08 2.12E+08 2.41E+08 2.44E+08 5.06E+08 9.47E+07 2.69E+08 3.06E+08 2.49E+08 2.51E+08 2.17E+08 3.01E+08 2.82E+08 2.90E+08 3.00E+08 3.73E+08 3.25E+08 3.44E+08 3.13E+08 1.98E+08 3.26E+08 2.48E+08 3.61E+08 3.46E+08 2.15E+08 2.71E+08 2.95E+08 1.80E+08 3.51E+08 2.24E+08 3.86E+08 4.01E+08 2.57E+08 2.28E+08 1.78E+08 3.83E+08 1.20E+08 2.13E+08 2.00E+08 1.66E+08 1.01E+08 1.70E+08 4.01E+08 2.25E+08 2.58E+08 2.16E+08 3.88E+08 2.79E+08 1.42E+08 1.32E+08 1.60E+08 2.21E+08 2.95E+08 Succinic acid 1.02E+08 1.15E+08 1.02E+08 1.39E+08 1.24E+08 1.39E+08 1.43E+08 1.07E+08 1.46E+08 9.90E+07 7.44E+07 6.59E+07 8.72E+07 7.04E+07 5.92E+07 5.15E+07 1.04E+08 7.90E+07 6.21E+07 6.79E+07 1.24E+08 1.33E+08 8.66E+07 8.14E+07 6.11E+07 7.40E+07 5.78E+07 8.86E+07 5.99E+07 6.58E+07 7.15E+07 1.54E+08 7.69E+07 1.13E+08 1.59E+08 7.31E+07 5.30E+07 7.67E+07 1.89E+08 2.14E+08 8.05E+07 8.89E+07 1.02E+08 9.20E+07 9.21E+07 8.62E+07 9.70E+07 7.82E+07 8.88E+07 9.45E+07 9.66E+07 9.40E+07 9.19E+07 9.31E+07 6.43E+07 1.45E+08 1.04E+08 1.25E+08 1.48E+08 1.18E+08 6.52E+07 7.58E+07 5.99E+07 1.38E+08 1.41E+08 1.42E+08 1.44E+08 1.12E+08 5.96E+07 6.55E+07 6.50E+07 8.01E+07 4.72E+07 5.88E+07 6.42E+07 5.35E+07 7.65E+07 6.89E+07 7.78E+07 4.82E+07 7.81E+07 7.57E+07 8.73E+07 5.24E+07 6.52E+07 5.47E+07 6.49E+07 5.22E+07 C11H18N2O8 2.03E+07 2.30E+07 1.96E+07 2.24E+07 1.62E+07 1.95E+07 1.38E+07 1.35E+07 4.10E+07 2.04E+07 6.44E+06 5.55E+06 9.03E+06 5.99E+06 6.21E+06 5.26E+06 5.56E+06 3.70E+06 4.60E+06 5.21E+06 4.66E+06 5.92E+07 1.85E+07 8.44E+06 1.51E+07 1.90E+07 1.36E+07 2.05E+07 1.26E+07 2.32E+07 5.50E+06 3.50E+07 5.05E+07 1.27E+07 1.71E+07 5.77E+07 1.04E+07 2.18E+07 4.13E+07 6.60E+07 1.22E+07 1.39E+07 1.53E+07 1.40E+07 1.38E+07 1.09E+07 1.66E+07 1.58E+07 1.81E+07 1.51E+07 2.07E+07 1.80E+07 1.60E+07 1.65E+07 3.28E+07 1.61E+07 1.46E+07 1.71E+07 2.08E+07 1.37E+07 4.41E+07 3.89E+07 3.54E+07 1.89E+07 2.57E+07 2.33E+07 1.99E+07 1.83E+07 8.58E+06 6.04E+06 1.41E+07 8.64E+06 6.74E+06 5.31E+06 6.26E+06 4.08E+06 5.90E+06 5.27E+06 1.92E+07 5.69E+06 3.60E+06 1.05E+07 5.54E+06 5.33E+06 5.72E+06 5.24E+06 4.99E+06 1.22E+07 C16H25N3O9 2.71E+07 4.01E+07 2.62E+07 6.94E+07 6.41E+07 3.51E+07 7.48E+07 4.58E+07 5.85E+07 3.52E+07 1.25E+07 8.58E+06 8.38E+06 8.65E+06 8.70E+06 1.17E+07 4.56E+06 8.22E+06 1.16E+07 7.64E+06 1.25E+07 9.49E+06 1.37E+07 1.90E+07 1.73E+07 3.41E+07 2.71E+07 2.74E+07 1.11E+07 1.61E+07 6.51E+06 3.23E+07 1.79E+07 3.91E+07 3.55E+07 9.88E+06 7.64E+06 2.15E+07 5.50E+06 5.37E+06 1.51E+07 2.05E+07 2.13E+07 1.89E+07 1.84E+07 1.62E+07 2.34E+07 1.89E+07 2.01E+07 1.83E+07 2.20E+07 2.14E+07 2.19E+07 2.31E+07 3.23E+07 1.29E+07 2.40E+07 2.64E+07 2.32E+07 1.31E+07 6.79E+07 2.29E+07 1.60E+07 1.51E+07 2.28E+07 2.63E+07 4.02E+07 1.13E+07 1.25E+07 4.57E+06 1.48E+07 7.79E+06 1.07E+07 6.19E+06 3.99E+06 8.33E+06 4.59E+06 1.20E+07 4.55E+06 1.22E+07 6.90E+06 1.70E+07 3.69E+06 6.74E+06 6.00E+06 2.17E+07 4.73E+06 1.81E+07 C4H9NO3 3.85E+06 2.73E+06 3.97E+06 9.98E+06 5.99E+06 6.11E+06 8.49E+06 8.96E+06 7.81E+06 5.38E+06 2.52E+07 1.64E+07 8.99E+06 1.14E+07 5.59E+06 2.78E+07 6.10E+07 3.29E+07 1.67E+07 7.28E+06 2.41E+06 1.48E+07 1.35E+07 3.61E+06 7.13E+06 4.30E+06 5.80E+06 4.09E+06 1.89E+07 7.18E+06 4.40E+06 4.63E+06 1.66E+06 1.28E+07 9.79E+06 4.45E+06 1.56E+07 1.35E+07 3.51E+06 1.84E+06 5.70E+06 1.14E+07 1.11E+07 1.17E+07 1.11E+07 1.38E+07 8.36E+06 7.95E+06 7.85E+06 8.17E+06 9.64E+06 9.75E+06 1.03E+07 1.19E+07 8.89E+06 5.03E+06 7.11E+06 9.15E+06 5.43E+06 1.27E+07 6.13E+06 4.21E+06 3.69E+06 7.25E+06 7.79E+06 8.61E+06 4.41E+06 6.62E+06 8.14E+06 9.17E+06 1.11E+07 5.19E+07 1.36E+07 1.84E+07 1.87E+07 9.67E+06 2.50E+07 9.57E+06 6.47E+06 2.13E+07 7.08E+06 4.69E+06 2.54E+07 1.45E+07 5.01E+07 1.82E+07 5.33E+06 1.66E+07 Fructosyl-lysine 1.50E+07 1.08E+07 9.93E+06 3.11E+07 3.00E+07 1.70E+07 1.75E+07 2.46E+07 2.83E+07 1.76E+07 3.60E+06 3.88E+06 4.85E+06 5.51E+06 5.16E+06 5.65E+06 2.62E+06 6.17E+06 3.19E+06 2.78E+06 5.50E+06 4.67E+06 7.02E+06 1.34E+07 9.60E+06 1.09E+07 7.70E+06 1.59E+07 8.80E+06 1.01E+07 5.83E+06 2.41E+07 6.29E+06 1.77E+07 1.24E+07 3.69E+06 2.90E+06 6.73E+06 2.63E+06 1.15E+06 5.98E+06 7.36E+06 7.11E+06 7.51E+06 8.93E+06 7.72E+06 5.88E+06 6.34E+06 5.85E+06 5.94E+06 6.96E+06 6.46E+06 8.83E+06 7.44E+06 1.61E+07 5.31E+06 4.94E+06 1.05E+07 5.38E+06 4.00E+06 1.19E+07 1.26E+07 1.02E+07 3.87E+06 3.42E+06 6.39E+06 6.72E+06 4.37E+06 5.38E+06 3.28E+06 1.01E+07 4.63E+06 1.07E+07 4.25E+06 3.64E+06 3.16E+06 3.81E+06 3.75E+06 4.30E+06 4.00E+06 3.72E+06 2.50E+06 2.63E+06 2.30E+06 4.47E+06 5.28E+06 3.94E+06 4.70E+06 ThrGly 1.42E+07 1.85E+07 1.09E+07 2.23E+07 1.25E+07 1.56E+07 1.42E+07 1.04E+07 1.92E+07 1.18E+07 1.07E+07 4.62E+06 9.40E+06 6.00E+06 2.98E+06 9.61E+06 8.70E+06 9.52E+06 1.15E+07 9.47E+06 1.17E+07 8.37E+06 1.52E+07 9.78E+06 1.57E+07 1.26E+07 1.16E+07 2.16E+07 1.09E+07 9.48E+06 1.57E+07 1.66E+07 1.49E+07 1.32E+07 1.03E+07 1.03E+07 1.35E+07 1.23E+07 1.46E+07 2.12E+07 1.12E+07 9.91E+06 1.14E+07 9.39E+06 1.20E+07 6.73E+06 1.02E+07 1.10E+07 1.10E+07 1.23E+07 6.52E+06 9.62E+06 9.61E+06 9.06E+06 6.31E+06 2.67E+07 1.54E+07 2.24E+07 2.00E+07 1.79E+07 8.40E+06 4.27E+06 9.53E+06 1.90E+07 2.16E+07 2.25E+07 2.53E+07 1.80E+07 1.09E+07 5.85E+06 1.01E+07 1.09E+07 7.42E+06 7.84E+06 5.52E+06 8.52E+06 6.83E+06 8.83E+06 7.08E+06 8.39E+06 9.64E+06 1.56E+07 8.63E+06 3.76E+06 4.36E+06 1.44E+06 9.32E+06 1.31E+07 C8H15NO5 1.46E+07 1.33E+07 1.58E+07 8.57E+06 2.07E+07 2.28E+07 1.56E+07 1.73E+07 6.95E+06 1.62E+07 2.88E+06 2.06E+06 3.05E+06 2.68E+06 2.42E+06 1.90E+06 2.93E+06 3.19E+06 2.17E+06 2.90E+06 4.29E+06 5.31E+06 8.36E+06 8.82E+06 7.11E+06 9.68E+06 8.03E+06 5.92E+06 7.01E+06 1.01E+07 4.81E+06 5.95E+06 4.87E+06 1.38E+07 7.88E+06 4.59E+06 1.58E+06 5.81E+06 4.13E+06 1.12E+06 8.91E+06 7.60E+06 8.71E+06 7.73E+06 6.76E+06 4.45E+06 7.67E+06 8.48E+06 7.85E+06 8.27E+06 7.73E+06 7.42E+06 7.87E+06 8.04E+06 3.56E+06 5.90E+06 9.42E+06 9.17E+06 1.06E+07 7.51E+06 7.62E+06 5.16E+06 2.24E+06 5.64E+06 9.75E+06 9.04E+06 8.15E+06 6.60E+06 3.60E+06 1.60E+06 1.65E+06 2.31E+06 4.98E+06 1.98E+06 2.05E+06 2.69E+06 2.66E+06 2.90E+06 2.61E+06 2.71E+06 1.42E+06 4.39E+06 1.45E+06 2.10E+06 2.81E+06 3.90E+06 2.47E+06 5.72E+06 Aconitic acid 9.33E+06 1.79E+07 1.85E+07 1.63E+07 1.62E+07 1.71E+07 1.47E+07 1.35E+07 1.44E+07 1.55E+07 5.81E+06 5.92E+06 1.09E+07 5.84E+06 7.24E+06 4.15E+06 1.03E+07 4.33E+06 5.79E+06 1.05E+07 7.93E+06 8.64E+06 1.57E+07 6.89E+06 9.19E+06 1.27E+07 7.04E+06 1.01E+07 1.14E+07 9.43E+06 8.68E+06 1.11E+07 8.88E+06 1.06E+07 1.69E+07 1.57E+07 5.88E+06 1.21E+07 1.47E+07 8.98E+06 2.61E+06 1.29E+07 1.64E+07 1.22E+07 1.17E+07 1.02E+07 1.60E+07 1.64E+07 1.43E+07 1.83E+07 1.88E+07 1.84E+07 1.11E+07 1.33E+07 1.29E+07 2.19E+07 1.03E+07 1.59E+07 1.74E+07 1.11E+07 2.08E+07 1.50E+07 1.16E+07 1.83E+07 2.00E+07 2.27E+07 2.17E+07 1.58E+07 7.57E+06 3.92E+06 5.12E+06 5.79E+06 8.22E+06 3.64E+06 4.61E+06 3.18E+06 3.35E+06 9.43E+06 6.61E+06 5.10E+06 4.30E+06 5.99E+06 2.96E+06 3.58E+06 2.84E+06 3.95E+06 3.34E+06 5.45E+06 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z RT (min) kegg pubchem Aconitic acid 173.0087 9.3 C00417 309 C11H18N2O8 307.1132 10 - C16H25N3O9 404.166 4.6 - C4H9NO3 120.0656 2.4 - C8H15NO5 206.1023 8.8 - Fructosyl-lysine 309.1652 10.7 C16488 9839580 Succinic acid 117.0185 1.9 C00042 1110 ThrGly 177.0869 9.9 7010576 γ-GluSer 235.0923 9.6 C03740 145458640 METABOLITES_END #END