#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