#METABOLOMICS WORKBENCH ycai4_20220526_115030 DATATRACK_ID:3285 STUDY_ID:ST002235 ANALYSIS_ID:AN003645 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE Application of Artificial Intelligence to Plasma Metabolomics Profiles to PR:PROJECT_TITLE Predict Response to Neoadjuvant Chemotherapy in Triple-Negative Breast Cancer PR:PROJECT_SUMMARY Summary: There is a need for biomarkers predictive of response to neoadjuvant PR:PROJECT_SUMMARY chemotherapy (NACT) in triple-negative breast cancer (TNBC). We previously PR:PROJECT_SUMMARY obtained evidence that a polyamine signature in the blood is associated with PR:PROJECT_SUMMARY TNBC development and progression. In this study, we evaluated whether plasma PR:PROJECT_SUMMARY polyamines and other metabolites may identify TNBC patients who are unlikely to PR:PROJECT_SUMMARY respond to NACT. Pre-treatment plasma levels of acetylated polyamines were PR:PROJECT_SUMMARY elevated in TNBC patients that had moderate to extensive tumor burden PR:PROJECT_SUMMARY (RCB-II/III) following NACT compared to those that achieved a complete PR:PROJECT_SUMMARY pathological response (pCR/RCB-0) or had minimal residual disease (RCB-I). We PR:PROJECT_SUMMARY further applied artificial intelligence to comprehensive metabolic profiles to PR:PROJECT_SUMMARY identify additional metabolites associated with treatment response. A deep PR:PROJECT_SUMMARY learning model (DLM) consisting of two polyamines as well as nine additional PR:PROJECT_SUMMARY metabolites was developed for improved prediction of RCB-II/III. The DLM has PR:PROJECT_SUMMARY potential clinical value for identifying TNBC patients who are unlikely to PR:PROJECT_SUMMARY respond to NACT and who may benefit from other treatment modalities. PR:INSTITUTE University of Texas MD Anderson Cancer Center PR:LAST_NAME Cai PR:FIRST_NAME Yining PR:ADDRESS 6767 Bertner Avenue, Houston, TX, 77030 PR:EMAIL ycai4@mdanderson.org PR:PHONE 713-563-3096 PR:DOI http://dx.doi.org/10.21228/M8HX4C #STUDY ST:STUDY_TITLE Application of Artificial Intelligence to Plasma Metabolomics Profiles to ST:STUDY_TITLE Predict Response to Neoadjuvant Chemotherapy in Triple-Negative Breast Cancer ST:STUDY_SUMMARY Summary: There is a need for biomarkers predictive of response to neoadjuvant ST:STUDY_SUMMARY chemotherapy (NACT) in triple-negative breast cancer (TNBC). We previously ST:STUDY_SUMMARY obtained evidence that a polyamine signature in the blood is associated with ST:STUDY_SUMMARY TNBC development and progression. In this study, we evaluated whether plasma ST:STUDY_SUMMARY polyamines and other metabolites may identify TNBC patients who are unlikely to ST:STUDY_SUMMARY respond to NACT. Pre-treatment plasma levels of acetylated polyamines were ST:STUDY_SUMMARY elevated in TNBC patients that had moderate to extensive tumor burden ST:STUDY_SUMMARY (RCB-II/III) following NACT compared to those that achieved a complete ST:STUDY_SUMMARY pathological response (pCR/RCB-0) or had minimal residual disease (RCB-I). We ST:STUDY_SUMMARY further applied artificial intelligence to comprehensive metabolic profiles to ST:STUDY_SUMMARY identify additional metabolites associated with treatment response. A deep ST:STUDY_SUMMARY learning model (DLM) consisting of two polyamines as well as nine additional ST:STUDY_SUMMARY metabolites was developed for improved prediction of RCB-II/III. The DLM has ST:STUDY_SUMMARY potential clinical value for identifying TNBC patients who are unlikely to ST:STUDY_SUMMARY respond to NACT and who may benefit from other treatment modalities. ST:INSTITUTE University of Texas MD Anderson Cancer Center ST:LAST_NAME Cai ST:FIRST_NAME Yining ST:ADDRESS 6767 Bertner Avenue, Houston, Texas, 77030 ST:EMAIL ycai4@mdanderson.org ST:PHONE 713-563-3096 ST:SUBMIT_DATE 2022-05-26 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 50 +/-11 SU:GENDER Female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1186336 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_007_1186336.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1189620 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_005_1189620.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1189743 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_030_1189743.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1190029 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_049_1190029.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1191460 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_015_1191460.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1192956 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_016_1192956.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1194855 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_009_1194855.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1194858 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_023_1194858.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1197283 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_043_1197283.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1198412 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_004_1198412.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1199905 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_047_1199905.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1201708 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_024_1201708.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1204735 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_034_1204735.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1205171 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_012_1205171.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1206621 Factor:Group 1 RAW_FILE_NAME=P_HA_PL076R1_B1_058_1206621.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1223685 Factor:Group 1 RAW_FILE_NAME=P_HA_PL094_B1_097_1223685.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1223999 Factor:Group 1 RAW_FILE_NAME=P_HA_PL094_B1_117_1223999.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1225423 Factor:Group 1 RAW_FILE_NAME=P_HA_PL094_B1_013_1225423.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1226981 Factor:Group 1 RAW_FILE_NAME=P_HA_PL094_B1_077_1226981.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1227136 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_153_1227136.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1232134 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_013_1232134.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1236612 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_057_1236612.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1244002 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_059_1244002.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1244941 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_023_1244941.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1247273 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_017_1247273.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1248881 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_175_1248881.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1251794 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_173_1251794.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1252247 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_043_1252247.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1256541 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_097_1256541.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1256961 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_117_1256961.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1257232 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_149_1257232.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1259011 Factor:Group 1 RAW_FILE_NAME=P_HA_PL127_B1_093_1259011.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1205718 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_233_1205718.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1226561 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_009_1226561.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1233887 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_141_1233887.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1235250 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_193_1235250.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1270702 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_139_1270702.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1271325 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_121_1271325.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1277158 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_201_1277158.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1282931 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_021_1282931.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1283937 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_011_1283937.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1286838 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_173_1286838.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1292677 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_225_1292677.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1295553 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_077_1295553.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1296089 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_089_1296089.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1297780 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_239_1297780.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1300096 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_043_1300096.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1301510 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_007_1301510.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1306321 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_191_1306321.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1308931 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_157_1308931.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1310613 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_133_1310613.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1311163 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_061_1311163.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1313162 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_237_1313162.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1315485 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_085_1315485.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1316186 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_115_1316186.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1317064 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_041_1317064.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1318261 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_163_1318261.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1318823 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_223_1318823.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1319248 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_177_1319248.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1319868 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_105_1319868.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1320107 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_179_1320107.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1320905 Factor:Group 1 RAW_FILE_NAME=P_HA_PL244_B1_073_1320905.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1186655 Factor:Group 2 RAW_FILE_NAME=P_HA_PL076R1_B1_036_1186655.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1205402 Factor:Group 2 RAW_FILE_NAME=P_HA_PL076R1_B1_042_1205402.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1208534 Factor:Group 2 RAW_FILE_NAME=P_HA_PL076R1_B1_033_1208534.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1208538 Factor:Group 2 RAW_FILE_NAME=P_HA_PL076R1_B1_052_1208538.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1214978 Factor:Group 2 RAW_FILE_NAME=P_HA_PL076R1_B1_019_1214978.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL076 PL076R1_1216364 Factor:Group 2 RAW_FILE_NAME=P_HA_PL076R1_B1_021_1216364.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1206035 Factor:Group 2 RAW_FILE_NAME=P_HA_PL094_B1_053_1206035.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1226712 Factor:Group 2 RAW_FILE_NAME=P_HA_PL094_B1_067_1226712.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1228807 Factor:Group 2 RAW_FILE_NAME=P_HA_PL094_B1_025_1228807.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1229043 Factor:Group 2 RAW_FILE_NAME=P_HA_PL094_B1_009_1229043.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1234137 Factor:Group 2 RAW_FILE_NAME=P_HA_PL094_B1_079_1234137.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL094 PL094_1236361 Factor:Group 2 RAW_FILE_NAME=P_HA_PL094_B1_045_1236361.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1215709 Factor:Group 2 RAW_FILE_NAME=P_HA_PL127_B1_011_1215709.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1218367 Factor:Group 2 RAW_FILE_NAME=P_HA_PL127_B1_145_1218367.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1224847 Factor:Group 2 RAW_FILE_NAME=P_HA_PL127_B1_079_1224847.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1226721 Factor:Group 2 RAW_FILE_NAME=P_HA_PL127_B1_049_1226721.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1239706 Factor:Group 2 RAW_FILE_NAME=P_HA_PL127_B1_143_1239706.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1244768 Factor:Group 2 RAW_FILE_NAME=P_HA_PL127_B1_055_1244768.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1252243 Factor:Group 2 RAW_FILE_NAME=P_HA_PL127_B1_101_1252243.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL127 PL127_1258803 Factor:Group 2 RAW_FILE_NAME=P_HA_PL127_B1_129_1258803.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1276745 Factor:Group 2 RAW_FILE_NAME=P_HA_PL244_B1_069_1276745.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1284366 Factor:Group 2 RAW_FILE_NAME=P_HA_PL244_B1_065_1284366.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1299198 Factor:Group 2 RAW_FILE_NAME=P_HA_PL244_B1_005_1299198.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1312729 Factor:Group 2 RAW_FILE_NAME=P_HA_PL244_B1_059_1312729.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1314974 Factor:Group 2 RAW_FILE_NAME=P_HA_PL244_B1_103_1314974.raw; Assay=PHA SUBJECT_SAMPLE_FACTORS PL244 PL244_1318419 Factor:Group 2 RAW_FILE_NAME=P_HA_PL244_B1_049_1318419.raw; Assay=PHA #COLLECTION CO:COLLECTION_SUMMARY EDTA plasma from cancer-free women (n = 167) were obtained from the MD Anderson CO:COLLECTION_SUMMARY Cancer Center (MDACC) Longitudinal High-Risk Cohort initiated September 1st, CO:COLLECTION_SUMMARY 2011, for the prospective follow-up of cancer-free highrisk women seen in the CO:COLLECTION_SUMMARY MDACC Cancer Prevention Center (IRB protocol LAB07-0086). CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY The specimen set consisted of pre-treatment EDTA plasma from 88 patients who TR:TREATMENT_SUMMARY received standard-of-care NACT; 62 of the 88 patients had a second plasma sample TR:TREATMENT_SUMMARY available after four cycles of AC. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma metabolites were extracted from pre-aliquoted biospecimens (15µL) with SP:SAMPLEPREP_SUMMARY 45µL of LCMS grade methanol (ThermoFisher) in a 96-well microplate (Eppendorf). SP:SAMPLEPREP_SUMMARY Plates were heat sealed, vortexed for 5 min at 750 rpm, and centrifuged at 2000 SP:SAMPLEPREP_SUMMARY × g for 10 minutes at room temperature. The supernatant (30µL) was transferred SP:SAMPLEPREP_SUMMARY to a 96-well plate, leaving behind the precipitated protein. The supernatant was SP:SAMPLEPREP_SUMMARY further diluted with 60µL of 100mM ammonium formate, pH3 (Fisher Scientific). SP:SAMPLEPREP_SUMMARY For Hydrophilic Interaction Liquid Chromatography (HILIC) positive ion analysis, SP:SAMPLEPREP_SUMMARY 15µL of the supernatant and ammonium formate mix were diluted with 195µL of SP:SAMPLEPREP_SUMMARY 1:3:8:144 water (GenPure ultrapure water system, Thermofisher): LCMS grade SP:SAMPLEPREP_SUMMARY methanol (ThermoFisher): 100mM ammonium formate, pH3 (Fisher Scientific): LCMS SP:SAMPLEPREP_SUMMARY grade acetonitrile (ThermoFisher). For C18 analysis, 15µL of the supernatant SP:SAMPLEPREP_SUMMARY and ammonium formate mix were diluted with 90µL water (GenPure ultrapure water SP:SAMPLEPREP_SUMMARY system, ThermoFisher) for positive ion mode. Each sample solution was SP:SAMPLEPREP_SUMMARY transferred to 384-well microplate (Eppendorf) for LCMS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Instrument: XEVO-G2XSQTOF Untargeted metabolomics analysis was conducted on CH:CHROMATOGRAPHY_SUMMARY Waters Acquity™ UPLC system with 2D column regeneration configuration (I-class CH:CHROMATOGRAPHY_SUMMARY and H-class) coupled to a Xevo G2-XS quadrupole time-of-flight (qTOF) mass CH:CHROMATOGRAPHY_SUMMARY spectrometer as previously described.11,13-15 Chromatographic separation was CH:CHROMATOGRAPHY_SUMMARY performed using HILIC (Acquity™ UPLC BEH amide, 100 Å, 1.7 µm 2.1× 100mm, CH:CHROMATOGRAPHY_SUMMARY Waters Corporation, Milford, U.S.A) and C18 (Acquity™ UPLC HSS T3, 100 Å, 1.8 CH:CHROMATOGRAPHY_SUMMARY µm, 2.1×100mm, Water Corporation, Milford, U.S.A) columns at 45°C. Quaternary CH:CHROMATOGRAPHY_SUMMARY solvent system mobile phases were (A) 0.1% formic acid in water, (B) 0.1% formic CH:CHROMATOGRAPHY_SUMMARY acid in acetonitrile and (D) 100mM ammonium formate, pH 3. Samples were CH:CHROMATOGRAPHY_SUMMARY separated on the HILIC using the following gradient profile at 0.4 mL/min flow CH:CHROMATOGRAPHY_SUMMARY rate: (95% B, 5% D) linear change to (70% A, 25% B and 5% D) over 5 min; 100% A CH:CHROMATOGRAPHY_SUMMARY for 1 min; and 100% A for 1 min. For C18 separation, the chromatography gradient CH:CHROMATOGRAPHY_SUMMARY was as follows at 0.4 mL/min flow rate: 100% A with a linear change to (5% A, CH:CHROMATOGRAPHY_SUMMARY 95% B) over 5 min; (95% B, 5% D) for 1 min; and 1 min at (95% B, 5% D). A binary CH:CHROMATOGRAPHY_SUMMARY pump was used for column regeneration and equilibration. The solvent system CH:CHROMATOGRAPHY_SUMMARY mobile phases were (A1) 100mM ammonium formate, pH 3, (A2) 0.1% formic in CH:CHROMATOGRAPHY_SUMMARY 2-propanol and (B1) 0.1% formic acid in acetonitrile. The HILIC column was CH:CHROMATOGRAPHY_SUMMARY stripped using 90% A2 for 5 min at 0.25 mL/min flow rate, followed by a 2 min CH:CHROMATOGRAPHY_SUMMARY equilibration using 100% B1 at 0.3mL/min flow rate. Reverse phase C18 column CH:CHROMATOGRAPHY_SUMMARY regeneration was performed using 95% A1, 5% B1 for 2 min followed by column CH:CHROMATOGRAPHY_SUMMARY equilibration using 5% A1, 95% B1 for 5 min at 0.4mL/min flow rate. CH:INSTRUMENT_NAME Waters XEVO-G2XSQTOF CH:COLUMN_NAME C18 CH:COLUMN_TEMPERATURE 45 CH:FLOW_GRADIENT 100% A with a linear change to (5% A, 95% B) over 5 min; (95% B, 5% D) for 1 CH:FLOW_GRADIENT min; and 1 min at (95% B, 5% D) CH:FLOW_RATE 0.4 mL/min CH:SOLVENT_A 100% water; 0.1% formic acid(A), 100% acetonitrile; 0.1% formic acid(B), 100 mM CH:SOLVENT_A ammonium formate, pH 3(D) CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Waters Xevo-G2-XS MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:MS_COMMENTS Data were processed using Progenesis QI (Non-linear, Waters). Peak picking and MS:MS_COMMENTS retention time alignment of LC-MS and MSe data were performed using Progenesis MS:MS_COMMENTS QI software (Non-linear, Waters) MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ppm MS_METABOLITE_DATA_START Samples PL076R1_1186336 PL076R1_1189620 PL076R1_1189743 PL076R1_1190029 PL076R1_1191460 PL076R1_1192956 PL076R1_1194855 PL076R1_1194858 PL076R1_1197283 PL076R1_1198412 PL076R1_1199905 PL076R1_1201708 PL076R1_1204735 PL076R1_1205171 PL076R1_1206621 PL094_1223685 PL094_1223999 PL094_1225423 PL094_1226981 PL127_1227136 PL127_1232134 PL127_1236612 PL127_1244002 PL127_1244941 PL127_1247273 PL127_1248881 PL127_1251794 PL127_1252247 PL127_1256541 PL127_1256961 PL127_1257232 PL127_1259011 PL244_1205718 PL244_1226561 PL244_1233887 PL244_1235250 PL244_1270702 PL244_1271325 PL244_1277158 PL244_1282931 PL244_1283937 PL244_1286838 PL244_1292677 PL244_1295553 PL244_1296089 PL244_1297780 PL244_1300096 PL244_1301510 PL244_1306321 PL244_1308931 PL244_1310613 PL244_1311163 PL244_1313162 PL244_1315485 PL244_1316186 PL244_1317064 PL244_1318261 PL244_1318823 PL244_1319248 PL244_1319868 PL244_1320107 PL244_1320905 PL076R1_1186655 PL076R1_1205402 PL076R1_1208534 PL076R1_1208538 PL076R1_1214978 PL076R1_1216364 PL094_1206035 PL094_1226712 PL094_1228807 PL094_1229043 PL094_1234137 PL094_1236361 PL127_1215709 PL127_1218367 PL127_1224847 PL127_1226721 PL127_1239706 PL127_1244768 PL127_1252243 PL127_1258803 PL244_1276745 PL244_1284366 PL244_1299198 PL244_1312729 PL244_1314974 PL244_1318419 Factors Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 1 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 Factor:Group 2 1-(Hydroxymethyl)-5_5-dimethyl-2_4-imidazolidinedione_exogenous_[M+H]+ 0.9116 0.4625 1.1340 0.7376 0.5883 0.8351 0.9376 1.2168 1.0956 0.8135 0.8494 1.0168 1.1893 1.3733 1.2103 1.3594 0.7231 1.0724 0.8332 1.1106 0.8315 0.7062 0.9020 1.4295 1.5045 1.2932 1.2495 0.7693 1.2913 1.3891 0.8355 1.6683 1.1006 0.8532 0.6461 1.0203 0.7000 0.8742 1.1583 0.9005 0.9605 0.9052 0.8886 0.7333 0.8340 1.1133 1.0214 0.9367 1.9686 1.0318 0.9414 1.0192 1.0328 0.9047 0.8723 0.6728 0.9368 0.7959 0.3765 1.2885 0.9681 0.6905 1.0592 0.8430 0.6975 0.8092 1.2032 0.8078 0.9547 0.9567 1.0924 1.2123 1.1542 1.8349 0.8237 1.0895 1.0632 1.1194 1.0944 1.2640 1.0011 1.2780 0.8123 1.4591 1.1760 0.9728 1.5524 0.9973 1-linoleoylglycerol_[M-H2O+H]+ 0.9712 0.9513 1.1470 1.0671 1.0675 0.6833 0.8811 0.8721 0.8363 0.7917 0.9910 1.0037 1.1050 0.7979 0.6965 0.7998 0.5048 0.9379 0.6760 0.6437 0.8509 0.8957 0.7872 0.6265 0.9963 0.7425 0.9889 0.8601 0.7047 1.5543 0.6056 1.1018 0.8664 0.6649 0.9745 1.2821 0.5917 0.7068 0.6733 0.6338 0.5221 0.8244 1.0901 0.8501 0.8863 0.5756 1.0457 0.5416 0.3985 0.6707 0.8580 0.5074 0.4310 0.8131 0.7875 0.6994 0.7818 0.9054 1.2647 1.1952 0.6525 0.5558 1.2076 1.0723 0.6916 0.6222 0.8611 0.8742 0.7660 0.5571 0.5380 0.7364 1.3073 0.5117 0.5498 0.7351 0.6520 0.9652 1.3522 0.7308 0.5546 0.8513 1.2261 1.3424 0.6192 0.8393 0.9997 1.0448 1-Methylhistidine_[M+H]+ 1.2329 0.0909 1.4776 0.4641 0.5793 0.9527 0.4582 0.3006 0.2240 0.6744 0.7819 0.8325 0.1170 0.7041 0.3660 0.5167 0.3527 3.0585 1.1912 1.1946 0.7137 0.1678 0.1084 1.9305 2.5266 2.4432 0.2163 0.6525 1.6962 3.5917 0.0721 0.8189 0.3619 0.9421 0.3665 0.5303 0.1157 4.5285 0.7643 0.9733 2.6076 0.4208 1.0230 2.7865 1.6531 0.0617 0.0495 0.2960 1.3130 0.6127 1.2154 0.6052 0.1034 0.7678 2.1733 0.4774 1.0221 0.2869 0.0398 1.0851 0.5069 0.8132 1.1169 0.9961 0.8375 0.3396 0.7648 1.7295 0.2386 0.2769 1.1507 0.1919 0.0903 2.7887 0.5284 0.1191 0.8083 0.3206 2.2606 0.1885 1.7879 0.2002 0.0951 0.0862 0.1302 1.4790 0.2983 0.2679 1-Methylhistidine_[M+H]+;3-Methylhistidine_[M+H]+;N(PAI)-METHYL-L-HISTIDINE_[M+H]+ 0.8711 0.5574 2.0910 0.7033 0.6412 0.7709 0.7606 0.8701 0.6865 0.6752 0.8608 0.8040 0.8852 0.9232 0.6712 0.9595 0.6082 1.0140 0.6930 1.1788 1.2722 0.7482 1.0488 1.1164 1.2401 1.4292 1.0760 0.9442 1.5646 0.9469 0.6308 2.0126 0.9996 1.0586 1.0071 1.2044 1.0232 2.0471 1.0566 0.8838 1.0310 1.5397 0.9338 1.1734 1.0575 0.8845 0.4198 0.8293 0.9682 1.2259 1.2948 0.8526 0.5043 0.6354 0.9419 0.8470 1.1765 0.8906 0.4519 0.9739 0.7985 0.7382 1.3536 0.9857 0.8614 0.7946 1.5367 0.7730 0.6989 0.9572 1.3592 0.7372 0.6782 2.2103 0.7988 0.9785 0.7503 0.6709 1.5642 0.9267 0.9921 0.8930 0.8864 0.9975 0.7954 1.1611 1.4878 0.8928 2-aminobenzamide_[M+H]+ 0.6683 0.4137 0.7270 0.4662 1.3603 0.4484 1.1091 0.8866 1.0615 0.6801 0.7705 0.6654 0.9526 0.8965 0.5526 0.6620 0.6134 1.9553 0.5260 0.6778 0.9181 0.8217 2.5494 0.4334 0.7361 0.7155 1.1798 1.3481 0.8017 0.8955 1.0206 1.8227 0.5375 0.7780 0.4102 1.6228 1.0757 1.6598 0.8941 1.1719 0.7109 0.9450 0.7635 1.4362 0.3135 4.0729 0.3303 0.4896 1.3786 0.7441 0.8761 0.6018 0.5003 0.5548 0.5985 0.5651 0.5881 0.4629 0.4274 0.4366 0.3815 0.5177 0.8815 0.8062 0.8333 0.5637 0.7516 0.6210 0.4458 1.0542 2.1759 0.4501 0.4883 0.7016 0.6708 19.2705 0.5332 0.7507 1.3614 0.5076 0.8872 0.3777 0.7051 0.2724 0.4211 1.2252 0.7152 1.2164 Acylcarnitine(C16:0)_[M+H]+ 0.9569 0.5112 0.6569 1.1649 0.7939 0.6352 0.4298 0.6405 0.6755 0.8829 0.9974 0.7737 0.2562 0.7666 0.7775 0.8291 1.1511 0.6989 0.5779 0.7573 0.9690 0.9242 0.9180 1.1213 0.9514 1.3858 0.7256 0.7731 1.2688 0.7266 0.8341 1.0308 0.7958 1.3083 0.7480 0.9815 1.2936 1.2017 1.2579 1.3807 0.7328 0.7499 0.6084 1.1417 0.8034 1.1438 0.8094 1.2600 0.9786 1.1020 1.4037 0.7623 1.0476 1.1837 1.4862 0.8814 0.7085 0.8301 0.9931 0.9515 0.8530 0.9778 0.5766 0.7069 0.9826 0.6660 0.9012 0.6367 1.0243 0.7211 0.9394 0.8517 0.7971 0.7302 1.0132 0.8054 1.1195 0.9875 0.7611 1.7392 1.2946 0.5208 0.9541 0.9448 0.8857 0.8556 0.8482 1.2805 Acylcarnitine(C18:2n-6)_[M+H]+ 0.7543 0.2509 0.3835 0.7139 0.3948 0.7973 0.1477 0.3929 0.4309 0.4266 0.6469 0.5714 0.3553 0.5596 0.9147 0.4000 0.8758 0.4621 0.4618 0.3946 0.6882 0.6239 0.7841 0.8163 0.9574 1.1618 0.5395 0.4438 0.7288 0.5690 0.7234 0.8348 0.5305 0.8747 0.6727 0.4859 0.5109 0.6681 1.0823 0.8123 0.6260 0.5707 0.4971 0.8509 0.5194 1.0705 0.7439 0.9510 0.6925 0.7357 1.2357 0.7187 0.5281 0.8664 1.2409 0.6611 0.4418 0.6435 0.7214 0.7209 0.6340 0.7158 0.4112 0.3163 0.6058 0.3618 0.5802 0.3223 0.7444 0.4470 0.5149 0.6721 0.7340 0.6080 0.6454 0.7328 0.6040 0.7370 0.4880 1.8050 1.0100 0.4006 0.9252 1.4165 0.8002 0.7375 0.6434 0.6583 Alloxan [M+NH4]+ 0.7209 1.0454 1.1406 0.9457 0.3455 0.8594 1.1060 0.6140 0.5973 0.9078 0.5845 1.6071 0.9508 0.8197 0.9759 1.6224 0.9033 1.1882 1.1576 1.6345 1.0720 0.8761 0.6792 1.2817 1.2951 1.1792 1.0873 1.2773 0.8032 1.1199 1.0978 1.2836 1.3914 0.5525 1.0264 0.7909 0.4225 1.1196 1.3091 1.1666 0.7942 1.7166 0.5019 0.6155 1.4001 1.2001 1.0016 0.9834 1.1465 0.8640 0.5567 0.7453 2.6467 1.1851 0.6552 1.2328 0.8127 0.8667 0.9773 2.7568 1.0036 2.2613 1.9237 1.3999 0.5911 0.8872 1.4135 0.8145 0.9903 1.4673 1.2158 1.2974 0.9008 1.0556 1.2586 1.2377 0.6975 1.9575 0.6581 1.1683 0.9154 0.6682 0.7006 1.0909 0.7879 0.7466 3.6305 1.1154 ALPHA-D-GLUCOSE_[M+Na]+;D-GALACTOSE_[M+Na]+;D-PSICOSE_[M+Na]+ 1.0820 1.1636 1.4459 1.1750 1.2223 0.8664 1.7479 1.3754 1.2036 1.3363 1.3309 1.6148 1.4750 1.1030 1.1648 2.5559 1.5505 1.3639 1.7179 1.4589 1.9191 1.1429 1.4549 1.5251 2.1958 1.3543 1.6793 1.4174 1.5023 1.4822 1.4110 1.6447 1.4201 2.1018 1.7361 1.6158 1.4031 1.4672 2.2820 1.1810 1.3888 1.3922 1.2285 1.4633 1.4441 1.4755 1.2505 1.6043 1.6853 1.4029 1.6130 1.0908 1.9177 0.9245 1.1350 1.1240 1.5932 1.3785 1.5460 1.3678 1.5395 1.1417 1.7864 1.1009 1.2848 1.3418 1.3653 1.1723 1.7606 1.6877 2.2882 2.1109 1.5627 1.6387 1.2543 1.3329 1.1845 2.9563 1.3411 2.0483 1.2742 0.7307 1.4167 1.3711 1.3368 1.5438 1.2705 1.1978 Alpha-N-Phenylacetyl-L-glutamine_[M+H]+ 1.0946 1.4317 1.3462 1.4342 0.6591 0.7835 0.8060 0.8836 1.7312 1.2801 0.8721 0.9818 0.5590 1.0563 0.7426 2.1540 0.7397 1.2878 1.3292 1.0115 0.9355 0.8039 1.1892 1.0883 0.7031 1.4679 0.9488 0.9831 1.9997 0.6049 1.7499 1.4807 2.2205 0.9981 1.0126 1.3392 0.7248 1.0439 0.8685 2.4423 1.6907 2.1607 1.1992 0.5870 0.9739 1.2855 0.6748 0.5132 1.1267 1.2719 0.4338 1.3643 0.6122 0.4348 0.5482 1.2225 1.3931 2.3773 0.8079 0.7283 0.7903 1.2839 2.6555 0.8067 0.5530 0.8189 1.4373 1.3753 0.7323 1.1173 1.7995 0.5300 0.3629 6.6694 1.1065 0.9359 1.1640 0.8490 1.8393 1.1713 0.6834 2.0555 0.9053 0.8694 0.8292 0.6182 0.8469 0.8900 CAFFEINE_[M+H]+ 0.1145 0.2750 0.1289 2.1802 0.4633 1.1614 0.7583 0.2120 1.3254 0.2187 0.2832 0.5720 0.3113 0.8351 0.3036 0.7657 0.0420 0.3945 0.5093 2.2681 0.0586 0.0576 0.0936 3.8286 1.7492 0.2785 0.7941 0.2790 1.3934 0.9578 0.2837 0.8721 0.9470 0.3999 0.5143 1.0094 0.0542 0.3411 0.5359 2.1847 0.4450 0.0922 0.6679 0.3792 0.9591 2.2566 0.0341 0.9258 6.3461 1.0821 0.0442 1.1331 0.0394 0.8303 0.0370 0.6253 2.7242 1.6945 0.3775 0.0421 0.0399 1.0994 2.7353 0.2215 0.1303 0.4602 0.9823 0.5248 0.0428 0.0802 0.5198 0.0431 4.4671 1.0640 0.0439 0.0713 0.5818 0.2414 0.5063 0.0527 1.2870 0.7770 0.0845 0.8866 1.0436 2.2379 0.7948 0.2153 Choline_[M]+ 0.9840 0.7162 1.6301 0.6823 0.7377 0.5695 0.9828 0.7280 0.6587 0.5807 0.9218 0.9369 0.9894 1.0124 0.9862 0.9327 0.8526 0.6948 0.9044 0.8399 0.9893 0.8601 0.9755 0.4253 1.0239 1.1624 0.8862 0.8234 0.6838 0.8093 1.3545 1.0308 0.5129 0.6495 0.7351 0.9712 0.6536 1.0537 1.1696 0.5753 0.5802 0.6469 0.6929 0.8898 0.6194 1.1691 0.5663 0.5818 1.0364 0.8285 0.7933 0.8979 0.8649 0.7863 0.6866 1.1272 0.8928 0.8905 0.9188 0.9991 0.5439 1.1879 1.3688 0.8867 0.4772 0.9015 1.0523 0.8227 0.7192 0.6754 1.3015 0.9856 0.9386 0.9336 0.5938 0.5514 0.8838 0.9754 0.9951 0.9559 1.1482 0.5085 1.2172 0.8819 0.7828 0.8129 1.0436 0.7681 CORTISONE_[M+Na]+ 0.6550 0.6462 0.6412 0.6311 0.6697 0.6384 0.6118 0.6240 0.6105 0.6447 0.5805 0.6740 0.6233 0.6828 0.6502 0.4645 0.4087 0.4980 0.5228 1.1736 0.8333 0.8513 2.7685 0.9601 0.9188 1.1216 1.3381 1.1674 1.4107 1.1302 1.4604 1.2960 0.4334 0.5331 0.4387 0.5379 0.4658 0.5113 0.5563 0.5338 0.4584 0.5286 0.4820 0.4885 0.4923 0.5382 0.4881 0.4820 0.5084 0.5451 0.4623 0.5451 0.4609 0.5501 0.5193 0.5055 0.5270 0.4977 0.4467 0.5169 0.4418 0.5287 0.6492 0.6450 0.6615 0.6264 0.6657 0.5972 0.5200 0.4881 0.5285 0.5851 0.4897 0.5224 0.9233 1.6008 1.2033 1.1422 1.2311 1.0069 1.2161 1.2807 0.4878 0.5601 0.4728 0.4975 0.5180 0.5398 DEOXYCARNITINE_[M+H]+ 0.8573 1.7965 0.8210 0.5923 0.6233 0.6818 0.5941 0.7183 0.5902 0.9576 0.7358 0.8273 0.7211 0.6369 1.0073 0.9594 1.0076 0.7525 0.9052 1.0261 1.2456 0.8095 0.8513 0.8682 1.3168 1.4159 1.3637 1.3712 1.2197 0.8233 0.6438 1.4959 1.0665 0.8336 0.8173 0.7013 0.8321 0.9344 1.2362 1.0625 0.6389 1.1666 0.6493 0.8060 0.8000 0.7062 0.9194 0.7551 0.7624 1.0685 1.0384 1.0086 1.4999 0.7838 0.7319 0.9783 0.8087 0.7703 0.5528 0.8152 0.7084 0.7019 1.8317 0.8440 0.6109 0.8140 1.2326 0.6144 0.6806 0.8260 1.4311 0.9036 0.8457 0.9804 0.8337 0.7342 0.6745 0.8541 1.2517 1.2854 1.0569 0.7835 0.8560 1.0777 0.8896 0.9945 1.4914 1.2457 DIACETYLSPERMINE_[M+H]+ 1.1652 0.9708 1.2080 1.0855 0.9752 0.8058 1.2769 0.8491 0.7239 0.8446 0.8767 1.0110 0.9471 0.8450 1.0133 1.6075 0.8233 0.8434 0.9383 0.7882 0.9326 1.1017 2.4904 0.8160 0.9721 1.0069 1.2041 1.4516 0.9792 1.4544 0.8818 1.2146 0.6986 0.6926 0.6029 0.6022 0.7623 1.1431 0.9862 0.9444 0.6336 0.6425 0.6312 0.7803 1.0763 0.7579 0.8174 0.8492 0.6750 1.3901 0.9904 0.9405 1.0144 0.6249 1.2078 1.3649 0.7260 0.6556 0.5883 0.4893 0.7634 1.5769 1.0357 1.1258 0.8383 0.9662 2.0207 0.7988 1.2406 1.9245 1.2516 0.8905 0.8851 1.7049 1.0236 0.7666 1.0329 0.8383 0.9081 2.1048 0.9343 0.7533 1.0984 0.6458 0.8079 0.8934 0.9277 0.8093 Dodecanoic acid_[M+Na]+ 1.0079 0.9783 1.0051 0.9635 0.9514 0.9633 0.9305 0.9195 0.9407 0.9956 0.9231 1.0162 0.9615 0.9960 0.9380 0.6855 0.6797 0.8276 0.7895 0.9435 1.2943 0.9534 1.1883 1.0187 1.1917 1.3490 1.0443 0.9092 0.7589 0.9136 1.0554 0.8512 0.9910 0.9850 0.9534 0.7543 0.8817 0.7087 1.0867 1.0813 0.7374 0.7854 0.8043 0.6736 0.8958 0.8108 1.1356 0.9670 0.8211 0.8227 0.8225 0.7390 0.8856 0.6836 0.9805 0.7154 0.8538 1.1261 0.7255 0.9588 1.1094 0.9117 0.9982 0.9221 0.9612 0.9181 0.9900 0.9541 0.9124 0.5942 0.7543 0.8130 0.9149 0.4915 0.7345 1.0896 0.9015 0.9275 1.2241 1.3143 0.9589 0.9023 1.0051 1.0718 0.9230 0.9282 0.8894 1.1469 Edetate_suspected_[M+H]+ 1.0384 0.9093 0.9856 0.9580 1.0021 1.0080 1.0153 0.9520 0.9484 0.9796 0.9734 1.0775 1.1003 1.0236 1.0191 0.9206 0.9363 1.0658 0.9969 1.0145 1.1267 1.0725 1.0716 1.0275 1.0673 1.0290 0.9832 1.0849 1.0656 0.9397 1.0370 1.0438 0.9714 1.0109 1.0170 1.0121 1.1067 1.0045 1.0693 1.0868 0.9652 1.0338 0.9392 1.1907 1.0019 1.0864 0.8860 1.0805 0.9626 0.9984 1.0670 1.1766 1.0909 1.0340 1.1054 1.0151 0.9639 0.9060 1.1466 1.0527 1.0063 1.0518 1.1056 0.9455 1.0303 0.9837 1.0294 0.9961 1.0568 0.9704 0.9229 0.8762 0.9567 0.8265 1.0849 1.0326 1.0386 1.0245 1.0494 1.0680 1.0903 1.0045 1.1351 1.1510 0.9103 1.0168 1.1705 1.0153 Glycerophosphocholine_[M+H]+;SN-GLYCERO-3-PHOSPHOCHOLINE_[M+H]+ 0.5840 0.3905 0.4329 0.5173 0.5148 0.4709 0.5040 0.5470 0.7730 0.5104 0.4826 0.4832 0.4501 0.3292 0.5970 0.5752 0.4860 0.3726 0.3433 0.6466 0.3246 0.5818 0.5401 0.4502 0.5853 0.6690 0.8154 0.6178 0.5778 0.7712 0.4496 0.6349 0.4577 0.3756 0.3046 0.5094 0.4687 0.4401 0.3689 0.4794 0.5961 0.3461 0.5681 0.3346 0.5546 0.2651 0.4441 0.4170 0.4602 0.4670 0.2435 0.4572 0.6237 0.8680 0.4353 0.4588 0.5835 0.4727 0.8014 0.7322 0.5250 1.0891 0.6634 0.4739 0.2754 0.5065 0.3489 0.7315 0.4553 0.5010 0.9282 0.7654 0.8122 0.3201 0.5281 0.3676 0.5611 0.5899 0.4798 0.7964 0.5769 0.4878 0.4319 0.4250 0.4335 0.7705 0.9153 0.5225 HYPOXANTHINE_[M+H]+ 1.3348 0.2274 0.3490 0.5918 0.1465 0.1098 0.2287 0.2128 0.3521 0.1676 0.2386 0.4880 0.5711 0.4937 0.1607 0.5626 0.5757 0.2798 0.5478 0.4988 0.6469 0.6315 0.6344 0.2049 0.3989 0.0331 0.7104 0.5669 0.1684 0.4942 0.6909 0.3644 0.7372 0.3946 0.5333 0.6211 0.7596 0.3202 0.8500 0.4713 0.6659 0.2962 0.5611 0.9368 0.4174 0.4353 0.4177 0.2070 0.6083 0.5911 0.8131 1.7630 0.3340 0.1652 1.1772 0.0948 0.2632 0.4783 0.4411 0.0961 0.2209 2.0669 0.6881 0.1834 0.3483 0.6059 0.3882 0.3415 0.6081 0.4727 0.5405 0.4423 0.4159 0.9601 0.4262 0.4819 0.2966 0.3392 0.3342 0.6772 0.5892 0.5426 1.9855 0.4911 0.2783 0.1754 0.4020 0.0203 INDOLE-3-ACETALDEHYDE_[M+Na]+ 0.0649 15.7305 1.2137 0.1064 0.4330 0.3897 0.8422 0.0549 0.0770 0.1248 0.9588 1.1312 1.0895 0.0809 1.4090 0.3249 0.0505 0.3253 1.0800 5.4507 0.6033 0.1301 2.2729 0.1080 0.1905 1.2287 0.5120 10.8847 0.2930 0.3127 0.3474 1.0187 2.0955 0.0441 0.2384 1.3422 0.0332 6.3125 0.1787 0.3832 0.3033 0.0389 0.2428 0.1390 0.4364 1.0894 8.2323 0.7829 0.0591 0.2594 2.9814 2.7962 17.7559 0.2591 0.7124 0.0824 0.0678 0.0748 0.1429 1.3958 2.8426 3.2052 19.0206 0.0502 0.1035 0.7967 1.6336 0.4643 0.5448 0.3459 9.6932 0.2934 8.9416 0.5939 0.9308 0.8302 3.3864 3.1790 3.4335 1.1597 0.4885 0.1422 0.5073 1.2754 0.3057 0.8674 0.1262 0.0593 L-ARGININE_[M+H]+ 0.6427 1.0958 2.2652 0.5454 0.2950 0.3468 1.1766 1.3868 0.8849 1.3673 1.2821 0.6679 1.2512 0.5114 1.4395 1.5679 1.3147 1.4349 1.2909 3.0801 1.3425 1.4267 1.1254 0.8921 1.2243 1.6776 1.4494 1.5414 1.1728 2.0606 1.5876 1.7998 1.3933 1.0936 1.2093 2.0379 1.1208 1.3985 0.9843 0.8987 0.7338 0.6530 1.4081 0.5157 1.7043 1.9962 0.6266 1.0361 1.1595 1.1803 0.3872 1.0152 1.9466 0.9853 0.5331 0.7567 1.5153 1.1376 0.8461 2.3657 0.9903 0.1316 1.3217 1.2998 0.6274 0.7034 0.7518 1.4579 1.0881 1.1695 2.1522 2.2760 1.1807 0.9474 1.2042 1.5019 1.9423 1.0369 1.4943 1.3075 0.7580 0.8929 0.8263 0.9815 0.9226 1.0720 1.7266 1.2100 L-carnitine_[M+H]+ 0.7486 1.0167 1.2067 0.7842 0.4842 0.6783 0.5818 0.7381 0.9010 0.8422 0.8965 0.9770 0.8903 0.6576 1.2259 0.7043 0.9112 0.9378 0.9192 1.1205 1.2530 1.1837 0.9061 1.0684 0.9482 1.1446 1.1560 0.9806 1.0228 0.9492 0.6530 1.1961 1.1067 1.0678 0.9613 0.8786 0.9704 0.6614 1.1681 0.8954 0.8453 1.0129 0.8764 1.0321 0.8471 0.7022 0.8353 0.9003 1.0650 1.1513 1.0445 0.9014 1.2836 0.8938 0.9841 0.9112 0.9124 1.0197 0.8443 0.8259 0.7007 0.9248 1.3258 1.2135 0.7669 0.7517 1.0086 0.6202 0.8048 0.9919 1.1052 0.7213 0.9730 0.9091 0.8684 0.6835 0.9388 0.7641 1.2853 1.1964 0.8869 0.9899 1.0516 1.1989 0.9679 0.9854 1.0518 1.0527 L-GLUTAMIC ACID_[M-H2O+H]+;N-METHYL-D-ASPARTIC ACID_[M-H2O+H]+;Pyroglutamic acid_[M+H]+ 0.9869 1.0486 1.0290 1.1586 0.8730 0.7067 1.2381 1.1291 1.0586 0.9406 1.0412 1.0212 1.3067 1.0111 1.0466 1.2935 1.2280 0.9117 1.0613 1.3808 1.0336 0.9712 1.1114 1.0732 1.0925 1.2933 1.2568 1.1015 1.2879 1.0454 1.0850 1.2294 1.0916 1.1409 1.0398 1.0961 0.7353 1.0797 0.9573 1.1258 1.0150 0.9243 1.0276 0.9786 1.1447 1.4624 1.1397 1.1508 1.0676 1.0556 0.9857 0.8909 1.4749 0.9219 0.9880 1.1439 1.2375 1.0643 0.8262 1.1607 1.1126 1.0864 1.2273 0.9956 0.7909 0.8433 1.0112 1.0408 1.1155 1.2147 1.2165 1.3090 1.1638 1.3646 0.9657 1.3571 1.1378 1.0728 1.0768 1.2027 1.0028 0.7980 0.9725 1.2423 1.2062 1.0160 1.4054 1.0926 L-GLUTAMINE_[M-H2O+H]+ 0.5452 0.4980 2.1888 0.6859 0.4832 0.3411 0.5615 0.5970 0.5708 0.4424 0.4703 1.1796 0.6610 0.4580 1.3735 0.6472 0.8527 0.7136 0.5641 0.9569 1.5988 0.2727 1.4872 0.5108 0.4315 1.1763 0.8081 1.4127 1.2347 1.0601 1.2671 0.7136 1.2996 1.4828 0.3526 0.4796 0.5280 0.9597 2.2170 1.2560 0.2580 0.5366 0.6383 0.5366 0.4550 1.9476 0.3486 0.7341 0.6237 0.4978 2.2638 0.5822 1.5943 0.5335 1.0831 0.4584 1.0024 0.4148 1.1902 0.3942 0.5222 0.4953 0.4938 2.1440 0.3727 0.4427 1.0352 0.3282 0.7938 0.7529 1.0881 0.5134 0.6014 1.6120 0.6616 1.8066 0.4806 0.2587 1.7245 0.7826 0.7560 0.6210 1.0423 2.3183 0.5040 0.4774 0.6341 0.7407 L-HISTIDINE_[M+H]+ 0.7589 0.5564 0.9421 0.6132 0.7272 0.7053 1.1396 0.9335 0.8324 0.8112 0.8239 0.9807 1.1597 0.8005 0.9153 1.1370 1.2122 1.1037 1.1366 1.6987 1.1256 1.0389 1.3346 0.9142 1.2203 1.1664 1.3430 1.1695 1.1912 0.9327 1.2544 1.5146 1.0423 0.9328 0.8622 1.0411 0.7066 0.8605 0.9484 0.9726 1.0773 0.9881 0.8215 0.7959 0.9169 1.1191 0.7092 1.0860 0.9723 0.9811 0.7788 0.8690 1.2055 0.9912 0.7072 1.1321 0.9535 1.0537 1.1609 1.3750 0.9238 0.8497 1.4358 0.8330 0.5724 0.7403 0.8899 0.8924 0.9420 1.1087 1.0818 1.4204 0.9434 0.8297 0.7821 1.1796 0.8415 1.2005 1.2204 1.3560 1.0684 0.7702 0.8909 1.0846 0.8414 0.8837 1.3988 1.0533 Lidocaine_exogenous_[M+H]+ 1.0229 55.2221 1.9186 0.9529 1.1726 0.9789 0.9516 0.9834 0.9587 0.9804 0.9604 0.9755 0.9950 0.9894 0.9584 35.5529 0.7772 0.9080 0.8067 0.9320 1.0699 4.0598 244.6419 1.0894 1.1028 1.0985 7.8768 1.0514 99.5542 1.0373 29.2782 1.0450 0.8788 1.0067 105.7575 0.8376 315.6629 0.8953 0.9048 269.0795 0.9899 1.0321 270.9921 113.1538 196.7688 0.7908 1.0064 1.0515 0.8894 0.9051 0.8245 627.8285 1.5891 0.9815 0.9340 0.9797 31.8305 0.8911 163.3231 0.9339 0.9064 0.9574 0.9826 1.0039 46.9359 68.5840 1.0093 118.0558 0.8477 0.8194 0.9666 79.9848 26.7945 0.8995 1.0587 0.8818 1.0312 7.1083 142.9963 1.0968 1.0271 34.9969 93.2610 1.0186 1.5464 1.8421 0.9281 0.9673 L-PROLINE_[M+H]+ 0.7321 1.0094 1.0458 0.8602 0.3437 0.8604 0.9586 0.5854 0.5227 0.9208 0.5769 1.4567 0.8611 0.8096 0.8766 1.0733 0.6151 0.8223 0.8287 0.9643 0.7146 0.5954 0.4417 0.9301 0.9343 0.8143 0.7098 0.9969 0.6336 0.7980 0.8317 0.8837 1.1291 0.5475 0.9312 0.7241 0.4628 1.0413 1.1654 0.9801 0.7515 1.4300 0.4894 0.5786 1.1962 0.8649 0.9741 0.8756 0.8720 0.7085 0.5198 0.6719 1.7279 1.0224 0.5926 1.0771 0.7165 0.7430 0.7998 1.8940 0.8712 1.6711 1.5080 1.2327 0.6101 0.8657 1.2487 0.8026 0.7206 0.9101 0.7854 0.8372 0.6340 0.6327 0.8792 0.8582 0.5201 1.3288 0.4328 0.7128 0.7939 0.5760 0.6863 0.8789 0.7523 0.6907 2.1542 0.9595 Lysophosphatidylcholine(14:0)_[M+H]+ 0.3309 0.4662 0.3881 0.5593 0.3030 0.7822 0.6862 0.4893 0.9322 0.4970 0.3296 0.5453 0.4606 0.5817 0.4724 0.6320 0.2349 0.6490 0.3273 1.3526 0.5222 0.9788 0.8287 0.7070 0.7121 0.6872 1.5917 0.8556 0.7849 0.7949 0.6576 1.0946 1.2685 0.3455 0.4101 0.6367 0.4611 0.2387 0.3233 0.6605 1.0177 0.5148 1.0089 0.8179 0.7065 0.3150 0.3898 0.7727 0.9170 0.4978 0.2449 0.5107 0.7498 1.9976 0.2072 0.3868 0.4233 0.4785 1.2084 1.3239 0.6096 1.0802 0.7803 0.6666 0.2479 0.6499 0.3901 0.5101 0.6738 0.6209 0.4867 0.6335 0.8776 0.4875 0.6191 0.4024 0.4503 0.9000 0.6588 0.3592 0.4541 0.7992 0.4838 0.4768 0.5238 0.6940 1.2969 0.5428 Lysophosphatidylcholine(16:1)_[M+H]+ 0.5790 0.6097 0.4300 0.9859 0.3507 0.4431 0.7855 0.5275 0.6206 0.8152 0.3163 0.6831 0.7992 0.4393 0.5064 0.8552 0.3164 0.6564 0.4891 0.8191 0.8323 0.9407 0.7672 0.7907 0.5894 1.0427 1.7485 0.6718 0.7589 0.6412 0.4298 0.8959 0.9554 0.4889 0.4867 0.8583 0.9193 0.4616 0.7194 0.6601 0.7859 0.6066 1.0515 0.9957 0.7751 0.5673 0.6367 0.9431 1.1193 0.6418 0.3921 0.6821 1.0072 1.2047 0.3184 0.5512 0.5419 0.4865 0.7181 0.8127 0.5154 1.0891 0.7324 0.7575 0.2885 0.4478 0.3724 0.4583 0.6093 0.6242 0.5449 0.7069 0.8001 0.7413 0.6913 0.3859 0.7003 0.6372 0.6275 0.6891 0.6758 0.6886 0.5315 0.6177 0.5551 0.7170 1.1558 0.6934 Lysophosphatidylcholine(17:0)_[M+H]+ 0.5550 0.4805 0.3489 0.7163 0.5496 0.6030 0.7420 0.7673 0.6041 0.3503 0.3884 0.7011 0.7778 0.3653 0.7856 0.4498 0.4454 0.5380 0.5081 0.5673 0.4827 0.5777 0.8874 0.3753 0.6143 0.9402 1.0825 0.7031 0.4433 0.4835 0.5521 0.8767 0.7041 0.7051 0.4491 0.4883 0.5391 0.6376 0.4460 0.4889 0.5441 0.5564 0.4261 0.6394 0.8246 0.5255 0.7749 0.9837 0.5528 0.9539 0.4481 1.0948 0.7543 0.8429 0.5141 0.6756 0.5795 0.5364 0.7189 0.9609 0.6127 0.8764 0.7375 0.4813 0.4103 0.4556 0.6133 0.4834 0.5068 0.9539 0.4767 0.8001 0.7889 0.6674 0.7949 0.4322 0.7186 0.5119 0.7003 0.8483 0.7563 0.8629 0.4860 0.7283 0.5807 0.5900 0.8164 0.7603 Lysophosphatidylcholine(18:1)_[M+H]+ 0.6321 0.4667 0.4167 1.0988 0.4867 0.7063 0.9145 0.8190 0.6128 0.7925 0.3511 0.7247 0.9448 0.4184 0.9512 0.8636 0.5260 0.7056 0.5965 0.6796 0.8458 0.7282 1.1539 0.5728 0.6562 1.2213 1.3936 0.6211 0.5290 0.6568 0.5781 0.9303 0.8434 0.6132 0.6057 0.5633 0.8122 0.7844 0.6955 0.7224 0.8029 0.5920 0.9738 0.7186 1.0198 1.0206 0.7731 1.0263 1.0105 0.7508 0.6044 1.0380 1.2000 1.0862 0.6388 0.7010 0.7765 0.6549 0.7692 0.7687 0.7452 1.0538 0.7502 0.6113 0.3955 0.6343 0.5195 0.5889 0.7425 0.7529 0.5766 0.9262 1.0683 0.8117 0.8608 0.7204 0.8214 0.6276 0.6988 1.0528 1.0908 0.8840 0.5737 0.9571 0.7292 0.8304 0.9617 0.7527 Lysophosphatidylcholine(18:2)_[M+Na]+;Lysophosphatidylcholine(20:5)_[M+H]+ 0.6737 0.3797 0.6149 0.7985 0.9195 1.5219 1.8897 0.8296 1.0363 1.2538 0.4858 0.5964 0.9117 0.5923 1.3570 1.6525 0.5450 0.8562 0.9114 1.1121 1.1492 0.9428 1.0581 0.6906 1.0675 1.6022 1.3159 1.0066 0.7318 0.8094 1.1108 1.0589 1.0153 0.8955 0.7757 1.3106 0.9397 0.7428 0.5432 0.7781 4.7745 0.7032 1.1061 2.0676 1.4599 0.9371 0.5451 0.9443 1.7977 1.0620 0.5765 2.7754 1.1817 0.9924 1.5075 0.6207 0.8427 0.9019 1.1521 0.9691 1.0534 1.0440 0.9358 0.9714 0.5046 0.6841 0.5849 1.0070 0.8793 1.6489 1.0923 0.9462 1.7093 0.7906 1.2057 0.8897 0.8754 1.1092 1.5095 1.1017 0.9673 1.0833 0.6927 0.7830 0.7687 0.9234 0.8660 1.1059 Lysophosphatidylcholine(20:4)_[M+Na]+ 1.2981 0.6786 0.9597 0.8268 0.6851 0.7873 0.8163 1.2328 0.8263 1.0803 0.7978 0.7456 0.6602 0.7210 1.0506 1.6090 1.2922 1.0298 1.1292 0.9134 0.7580 0.6903 1.3068 0.7195 0.7781 1.2631 1.1521 0.8536 0.6193 0.7467 0.7463 1.0110 0.9146 1.2172 0.9681 1.3395 1.5789 1.1709 0.8644 1.1332 1.2702 1.0713 1.0553 1.3520 1.3830 1.1486 1.1588 1.2632 1.1810 0.9997 0.9139 1.1392 1.6322 1.2058 1.0125 1.0782 0.9278 1.3095 1.0681 1.2233 1.2401 1.1051 0.9732 0.9332 0.6157 0.7450 0.8095 1.2466 1.1310 0.7772 1.1828 0.9817 1.4580 1.2023 0.7701 0.6587 0.7367 1.1038 1.3909 1.2507 1.2188 0.7812 1.1692 0.8049 1.2654 1.1282 1.0442 1.1546 Lysophosphatidylcholine(24:0)_[M-H2O+H]+ 0.7580 0.5724 0.6655 0.9423 0.7384 0.8395 2.1732 0.6666 0.8298 0.7341 0.6022 0.9180 1.0683 0.5956 1.1579 0.5961 0.7702 0.6381 0.5366 0.9381 0.7936 0.6194 1.1389 0.5204 0.8434 1.4871 0.9661 1.3169 0.5209 0.6264 0.8987 1.0228 0.5455 0.8602 0.8290 0.5754 0.5217 0.6447 1.0125 0.9200 0.8738 0.6106 0.7201 0.5751 0.7134 1.2089 0.8286 1.1338 0.7359 0.7548 0.6197 1.0752 0.8270 0.7981 0.8563 0.8260 0.7798 0.7935 0.6982 1.0033 0.9020 1.7126 0.8521 0.8494 0.6208 0.6757 0.7020 0.8372 0.6219 1.6968 0.6490 0.8008 0.7185 2.0208 0.7229 0.7113 0.8296 0.7922 0.4994 1.1316 0.9291 0.8046 0.8855 0.6875 0.7578 0.6361 1.1092 0.7592 Lysophosphatidylethanolamine(18:2)_[M+Na]+ 0.8066 0.7587 0.7051 1.1940 0.9081 1.2602 1.5543 0.8378 1.0404 1.3574 0.7266 0.9711 1.1411 0.9137 0.9568 1.4320 0.5909 1.1957 0.6959 1.1376 1.0478 1.0049 0.9897 0.7161 1.2800 1.3753 1.6374 0.9218 0.6704 1.1697 1.2421 1.0928 1.4377 0.8684 0.9288 0.8532 0.7780 0.8223 0.8388 0.9587 1.5721 0.8285 1.3507 0.9743 1.3058 1.2641 0.8167 1.0068 1.1869 1.0096 0.7581 1.6599 1.1490 1.1104 0.8538 0.7949 1.0000 0.8932 1.2103 1.0726 0.7712 1.1176 1.0833 1.0533 0.6888 0.8011 0.7894 1.0050 1.0406 1.0913 0.9584 1.3481 1.5272 0.7858 0.9194 0.7967 0.8808 1.1348 1.1430 1.1618 0.7105 1.1346 0.8033 0.9641 0.7616 0.9335 1.2646 1.2330 Lysophosphatidylethanolamine(22:0)_[M+H]+ 0.5658 0.4781 0.4198 0.8066 0.6283 0.7911 0.9561 0.7774 0.7037 0.5555 0.4461 0.7575 0.9526 0.4920 0.9981 0.5003 0.4720 0.5818 0.5496 0.9226 0.8716 0.6355 1.6152 0.7177 0.9809 1.3692 1.6156 0.8214 0.5191 0.9307 0.7891 1.4549 0.8414 0.7269 0.5912 0.6550 0.5996 0.7137 0.6227 0.6890 0.7622 0.5314 0.6628 0.6988 0.8329 0.8976 0.8730 0.9747 0.7036 0.8922 0.4842 1.1414 0.7411 0.9699 0.7705 0.7053 0.6955 0.6427 0.8913 0.9610 0.7153 1.1326 0.7872 0.6213 0.4350 0.5602 0.6002 0.5983 0.5461 1.0191 0.5319 1.0193 0.9323 0.7743 0.9797 0.7720 1.1292 0.8882 1.3404 1.3385 0.9941 1.0764 0.6284 0.7930 0.7386 0.7003 0.8524 0.7544 Metformin_[M+H]+ 0.1816 0.1712 0.9669 0.1741 0.1707 0.1690 0.1826 0.1766 0.1660 0.2664 0.1692 0.1795 0.1661 0.1784 0.1835 0.0916 0.0842 0.0915 0.0928 0.1756 0.1887 0.1895 0.1601 0.2134 0.1633 0.1762 0.1640 3.3300 0.1715 0.1786 0.1709 0.1867 0.0381 0.0444 0.0390 0.0446 0.0409 0.0509 0.0386 0.0427 0.0466 0.0441 0.0378 0.0373 0.0463 0.0336 0.0473 0.0501 0.0405 0.0420 0.0402 0.0436 0.0434 0.0434 0.0417 0.0498 0.0379 0.4864 0.0401 0.0369 0.0419 0.0420 0.1835 0.1641 0.1632 0.1715 0.1762 0.1807 0.0912 0.0895 0.0980 0.1039 0.0883 0.0863 0.2075 20.8847 0.1715 11.7564 0.1657 0.1857 0.1673 0.1806 0.0475 0.0378 0.0482 0.0408 0.0444 0.0433 N-(3-acetamidopropyl)pyrrolidin-2-one_[M+H]+ 1.1571 1.1426 1.6168 1.5945 0.5327 0.7955 1.8179 1.6123 0.9019 1.7353 1.2655 0.9082 0.9987 1.0411 0.7884 1.3704 0.6405 1.1711 1.2651 0.9569 1.0363 0.9311 1.6275 1.0758 1.2839 0.9709 1.4590 0.9274 1.5771 1.3543 0.9925 2.1512 1.4039 1.1286 0.8491 0.8457 1.6802 1.0288 1.6917 0.9251 0.9213 0.6745 2.0813 1.6753 0.9042 1.2042 1.1637 0.9288 0.5717 1.5564 1.5694 0.6979 0.5538 0.6123 1.6113 1.3094 0.7586 1.3327 0.6180 0.8792 1.2125 1.0224 1.3349 0.8147 0.6963 0.6117 1.7388 0.6408 1.2389 1.2258 1.0010 0.9475 1.8936 4.9306 0.9179 1.0964 1.3917 1.0038 0.9922 2.1064 0.9411 1.1509 1.1804 2.0807 1.3077 0.5553 1.8106 1.0228 N8-ACETYLSPERMIDINE_[M+H]+ 0.8682 1.3089 2.1521 1.4329 0.7331 0.8143 1.8379 0.9781 0.7869 0.9443 1.2321 1.6219 1.3958 0.9594 0.9220 1.2695 0.7854 1.0935 1.0742 0.9811 1.9032 0.8615 3.1431 0.8857 1.1361 1.3663 1.3586 1.1440 1.4537 1.5942 1.2467 2.3533 0.9529 1.0002 0.8721 1.7267 0.9428 1.3344 2.1804 1.8173 1.1036 1.0138 1.1269 0.8955 1.3469 2.0520 1.0002 0.9976 2.1801 1.5929 1.3524 1.0559 1.3789 0.8053 2.3072 1.0876 0.9557 1.1082 1.2658 0.9015 1.0825 1.8808 1.6768 1.5110 0.9328 0.9546 1.3304 1.1236 0.9988 2.9551 1.3549 1.0049 1.2595 2.8877 1.4007 1.4555 1.4845 1.4385 1.2018 1.9921 1.9682 0.9985 1.3435 2.4781 0.9684 0.9333 1.6141 0.9058 NG_ NG-dimethyl-L-arginine_[M+H]+ 0.9584 0.8395 1.4262 1.0144 0.7734 0.7091 1.1633 0.9380 0.8823 0.8740 0.9034 0.9251 1.0910 0.8427 1.0756 1.3620 1.0174 0.8983 0.8386 1.2405 1.3129 0.9577 1.3631 0.9342 1.1988 1.4201 1.4450 1.2308 1.1687 0.9437 1.1168 1.3810 1.0804 1.0586 0.9461 1.0738 0.7513 1.5196 1.4323 1.0993 0.9751 0.8490 0.9542 0.8950 0.9219 1.4193 0.8646 0.9632 1.0108 1.1178 1.4473 0.9407 1.0673 0.8598 1.0230 1.0110 0.8210 1.0447 0.8024 0.9344 0.8795 1.1223 1.1657 1.0349 0.7444 0.9951 1.2544 0.8815 0.9070 1.3066 1.2303 1.0795 1.0576 2.4979 0.9197 1.2474 1.1834 1.0708 1.0576 1.4001 1.3352 0.8105 0.9641 1.3345 0.9595 0.8698 1.4121 0.9911 PHOSPHOCHOLINE_insource_[M+H]+ 1.1700 0.9971 1.1323 1.1559 1.0530 0.7753 1.3728 1.1506 1.0991 1.0141 1.0934 0.9210 1.0767 0.8663 0.8985 1.0286 1.0564 0.8653 0.7560 1.1853 1.0197 0.9945 1.3950 1.0285 0.8069 1.0755 1.4319 1.3603 1.3301 0.8994 0.9715 1.5049 1.1518 0.9805 1.0322 1.0881 1.2641 1.0260 1.1604 1.0162 0.9741 0.9752 1.2722 1.0122 1.1929 1.1257 0.9825 1.0203 1.2554 1.3643 1.2316 1.0620 1.1266 1.1212 1.1354 1.1896 1.0500 1.1286 1.0817 1.2900 1.3093 1.2099 1.3552 1.0652 1.0006 0.9413 1.3362 1.1359 0.8818 0.8793 0.8997 0.9323 1.2012 0.7807 0.7452 1.1046 1.0300 1.0909 1.2613 1.1253 1.0140 1.0672 1.0235 1.0298 1.1095 1.0886 1.2371 1.1885 piperine_[M+H]+ 0.6271 0.2744 2.2667 0.2080 0.5753 0.8091 0.3615 0.2738 0.7768 1.1621 0.2918 0.6808 1.5446 0.4819 1.8746 1.4657 1.8224 1.2603 1.2362 0.7061 0.8825 1.5327 1.5522 0.2620 0.6165 0.9554 5.5858 1.2476 0.1698 0.5460 0.9946 0.7572 3.0252 0.7920 0.9705 0.2560 2.9241 1.6894 0.2750 1.1783 1.5420 1.5317 1.8240 1.6306 1.9207 0.5100 0.3449 0.8153 0.8134 2.2820 0.1552 0.1337 0.5842 0.5875 2.0418 0.4812 0.4246 0.4905 1.3840 0.5798 1.3181 0.2049 1.2505 0.3778 0.9827 0.9001 0.8224 1.0220 0.5504 0.2504 0.2548 2.3097 0.8858 0.3363 0.2238 0.3053 1.2197 0.6815 1.9456 1.0272 0.2104 0.5542 0.9740 0.5290 1.9319 0.6316 0.0999 0.8513 Plas_Lysophosphatidylcholine(P-18:0/0:0) or Plas_Lysophosphatidylcholine(O-18:1)_[M+H]+ 0.6744 0.4492 0.4127 0.8864 0.5253 0.5719 0.8900 0.6938 0.5984 0.4576 0.4398 0.7257 0.6968 0.4282 0.8295 0.6210 0.5973 0.5007 0.4153 0.6118 0.6705 0.6409 0.8941 0.5430 0.6482 1.1557 1.0673 0.6587 0.6919 0.6020 0.5758 0.9738 0.6776 0.6155 0.5389 0.5821 0.6208 0.6659 0.7466 0.8112 0.9044 0.6457 0.6268 0.7319 0.7961 0.8120 0.7937 0.9093 0.6658 0.8671 0.5628 0.9054 0.7636 0.7885 0.6703 0.8070 0.5923 0.6920 0.6151 0.7835 0.6263 1.0159 0.7627 0.5868 0.4786 0.5787 0.5223 0.5602 0.5740 0.6720 0.6224 0.8050 0.7210 0.4963 0.7376 0.6478 0.8714 0.5795 0.6300 1.0028 1.1486 0.7569 0.5965 0.7520 0.7663 0.7599 0.9708 0.6779 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_exogenous_[M+H]+ 159.0763_3.84 1-linoleoylglycerol_[M-H2O+H]+ 1-Methylhistidine_[M+H]+ 1-Methylhistidine_[M+H]+;3-Methylhistidine_[M+H]+;N(PAI)-METHYL-L-HISTIDINE_[M+H]+ 2-aminobenzamide_[M+H]+ 137.0713_2.94 Acylcarnitine(C16:0)_[M+H]+ Acylcarnitine(C18:2n-6)_[M+H]+ 424.3417_1.66 Alloxan [M+NH4]+ ALPHA-D-GLUCOSE_[M+Na]+;D-GALACTOSE_[M+Na]+;D-PSICOSE_[M+Na]+ Alpha-N-Phenylacetyl-L-glutamine_[M+H]+ CAFFEINE_[M+H]+ Choline_[M]+ CORTISONE_[M+Na]+ DEOXYCARNITINE_[M+H]+ DIACETYLSPERMINE_[M+H]+ Dodecanoic acid_[M+Na]+ Edetate_suspected_[M+H]+ 293.1009_3.75 Glycerophosphocholine_[M+H]+;SN-GLYCERO-3-PHOSPHOCHOLINE_[M+H]+ HYPOXANTHINE_[M+H]+ INDOLE-3-ACETALDEHYDE_[M+Na]+ L-ARGININE_[M+H]+ L-carnitine_[M+H]+ L-GLUTAMIC ACID_[M-H2O+H]+;N-METHYL-D-ASPARTIC ACID_[M-H2O+H]+;Pyroglutamic acid_[M+H]+ L-GLUTAMINE_[M-H2O+H]+ L-HISTIDINE_[M+H]+ Lidocaine_exogenous_[M+H]+ 235.1796_1.14 L-PROLINE_[M+H]+ Lysophosphatidylcholine(14:0)_[M+H]+ Lysophosphatidylcholine(16:1)_[M+H]+ Lysophosphatidylcholine(17:0)_[M+H]+ Lysophosphatidylcholine(18:1)_[M+H]+ Lysophosphatidylcholine(18:2)_[M+Na]+;Lysophosphatidylcholine(20:5)_[M+H]+ Lysophosphatidylcholine(20:4)_[M+Na]+ Lysophosphatidylcholine(24:0)_[M-H2O+H]+ Lysophosphatidylethanolamine(18:2)_[M+Na]+ Lysophosphatidylethanolamine(22:0)_[M+H]+ Metformin_[M+H]+ N-(3-acetamidopropyl)pyrrolidin-2-one_[M+H]+ 185.128_1.15 N8-ACETYLSPERMIDINE_[M+H]+ NG, NG-dimethyl-L-arginine_[M+H]+ PHOSPHOCHOLINE_insource_[M+H]+ 184.0734_2.45 piperine_[M+H]+ Plas_Lysophosphatidylcholine(P-18:0/0:0) or Plas_Lysophosphatidylcholine(O-18:1)_[M+H]+ 508.371_2.58 METABOLITES_END #END