#METABOLOMICS WORKBENCH vtran6_20220617_101128 DATATRACK_ID:3309 STUDY_ID:ST002264 ANALYSIS_ID:AN003698 PROJECT_ID:PR001446
VERSION             	1			
CREATED_ON             	August 19, 2022, 2:21 pm
#PROJECT
PR:PROJECT_TITLE                 	Transcriptomic-Metabolomic Profiling in Mouse Lung Tissues Reveals Sex- and
PR:PROJECT_TITLE                 	Strain-Based Differences
PR:PROJECT_TYPE                  	Sex- and Strain-Based Differences
PR:PROJECT_SUMMARY               	There has been a heighted interest in understanding the influences of sex and
PR:PROJECT_SUMMARY               	strain on variety of diseases states. We assessed the metabolomics profiles of
PR:PROJECT_SUMMARY               	male and female C57B6/J as well as male and female C3H/HeN. We pretreated each
PR:PROJECT_SUMMARY               	of these mice groups with 25mg/kg of Aurothioglucose (ATG) prior to being
PR:PROJECT_SUMMARY               	exposed to either 100% fitered air, or >95% oxygen for 96 hours. These studies
PR:PROJECT_SUMMARY               	begin to address the underlying altered metabolomic signaling that is influenced
PR:PROJECT_SUMMARY               	by sex and/or strain.
PR:INSTITUTE                     	Univeristy of Oklahoma Health Sciences Center
PR:DEPARTMENT                    	Section of Neonatal-Perinatal Medicine
PR:LABORATORY                    	Clinical Biomarkers Laboratory
PR:LAST_NAME                     	Tipple
PR:FIRST_NAME                    	Trent
PR:ADDRESS                       	1200 North Everett Drive, ETNP 7504 Oklahoma City, Oklahoma 73104-5407
PR:EMAIL                         	Trent-Tipple@ouhsc.edu
PR:PHONE                         	405-271-5215
#STUDY
ST:STUDY_TITLE                   	Transcriptomic-Metabolomic Profiling in Mouse Lung Tissues Reveals Sex- and
ST:STUDY_TITLE                   	Strain-Based Differences
ST:STUDY_SUMMARY                 	There has been a heighted interest in understanding the influences of sex and
ST:STUDY_SUMMARY                 	strain on variety of diseases states. We assessed the metabolomics profiles of
ST:STUDY_SUMMARY                 	male and female C57B6/J as well as male and female C3H/HeN. We pretreated each
ST:STUDY_SUMMARY                 	of these mice groups with 25mg/kg of Aurothioglucose (ATG) prior to being
ST:STUDY_SUMMARY                 	exposed to either 100% fitered air, or >95% oxygen for 96 hours. These studies
ST:STUDY_SUMMARY                 	begin to address the underlying altered metabolomic signaling that is influenced
ST:STUDY_SUMMARY                 	by sex and/or strain.
ST:INSTITUTE                     	Univeristy of Oklahoma Health Sciences Center
ST:DEPARTMENT                    	Section of Neonatal-Perinatal Medicine
ST:LABORATORY                    	Clinical Biomarkers Laboratory
ST:LAST_NAME                     	Tipple
ST:FIRST_NAME                    	Trent
ST:ADDRESS                       	1200 North Everett Drive, ETNP 7504 Oklahoma City, Oklahoma 73104-5407
ST:EMAIL                         	Trent-Tipple@ouhsc.edu
ST:PHONE                         	405-271-5215
ST:TOTAL_SUBJECTS                	48
ST:STUDY_COMMENTS                	Clinical Biomarker Laboratory pooled plasma samples were used as standards
#SUBJECT
SU:SUBJECT_TYPE                  	mouse lungs
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:AGE_OR_AGE_RANGE              	mice 6-8 weeks
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	Quality Control	nist_1	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=plasma; RAW_FILE_NAME=VT_190927_F058_001,VT_190927_F058_003,VT_190927_F058_005
SUBJECT_SAMPLE_FACTORS           	Quality Control	q3June2014_1a_1	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=plasma; RAW_FILE_NAME=VT_190927_F058_007,VT_190927_F058_009,VT_190927_F058_011
SUBJECT_SAMPLE_FACTORS           	Quality Control	q3June2014_1b_1	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=plasma; RAW_FILE_NAME=VT_190927_F058_013,VT_190927_F058_015,VT_190927_F058_017
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	1_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_019,VT_190927_F058_021,VT_190927_F058_023
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	2_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_025,VT_190927_F058_027,VT_190927_F058_029
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	3_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_031,VT_190927_F058_033,VT_190927_F058_035
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	4_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_037,VT_190927_F058_039,VT_190927_F058_041
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	5_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_043,VT_190927_F058_045,VT_190927_F058_047
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	6_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_049,VT_190927_F058_051,VT_190927_F058_053
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	7_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_055,VT_190927_F058_057,VT_190927_F058_059
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	8_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_061,VT_190927_F058_063,VT_190927_F058_065
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	9_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_067,VT_190927_F058_069,VT_190927_F058_071
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	10_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_073,VT_190927_F058_075,VT_190927_F058_077
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	11_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_079,VT_190927_F058_081,VT_190927_F058_083
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	12_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_085,VT_190927_F058_087,VT_190927_F058_089
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	13_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_091,VT_190927_F058_093,VT_190927_F058_095
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	14_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_097,VT_190927_F058_099,VT_190927_F058_101
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	15_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_103,VT_190927_F058_105,VT_190927_F058_107
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	16_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_109,VT_190927_F058_111,VT_190927_F058_113
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	17_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_115,VT_190927_F058_117,VT_190927_F058_119
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	18_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_121,VT_190927_F058_123,VT_190927_F058_125
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	19_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_127,VT_190927_F058_129,VT_190927_F058_131
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	20_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_133,VT_190927_F058_135,VT_190927_F058_137
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	21_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_139,VT_190927_F058_141,VT_190927_F058_143
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	22_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_145,VT_190927_F058_147,VT_190927_F058_149
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	23_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_151,VT_190927_F058_153,VT_190927_F058_155
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	24_1	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_157,VT_190927_F058_159,VT_190927_F058_161
SUBJECT_SAMPLE_FACTORS           	Quality Control	q3June2014_1c_1	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=plasma; RAW_FILE_NAME=VT_190927_F058_163,VT_190927_F058_165,VT_190927_F058_167
SUBJECT_SAMPLE_FACTORS           	Quality Control	q3June2014_1d_1	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=plasma; RAW_FILE_NAME=VT_190927_F058_169,VT_190927_F058_171,VT_190927_F058_173
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	25_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_175,VT_190927_F058_177,VT_190927_F058_179
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	26_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_181,VT_190927_F058_183,VT_190927_F058_185
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	27_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_187,VT_190927_F058_189,VT_190927_F058_191
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	28_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_193,VT_190927_F058_195,VT_190927_F058_197
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	29_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_199,VT_190927_F058_201,VT_190927_F058_203
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	30_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_205,VT_190927_F058_207,VT_190927_F058_209
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	31_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_211,VT_190927_F058_213,VT_190927_F058_215
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	32_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_217,VT_190927_F058_219,VT_190927_F058_221
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	33_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_223,VT_190927_F058_225,VT_190927_F058_227
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	34_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_229,VT_190927_F058_231,VT_190927_F058_233
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	35_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_235,VT_190927_F058_237,VT_190927_F058_239
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	36_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_241,VT_190927_F058_243,VT_190927_F058_245
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	37_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_247,VT_190927_F058_249,VT_190927_F058_251
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	38_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_253,VT_190927_F058_255,VT_190927_F058_257
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	39_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_259,VT_190927_F058_261,VT_190927_F058_263
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	40_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_265,VT_190927_F058_267,VT_190927_F058_269
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	41_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_271,VT_190927_F058_273,VT_190927_F058_275
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	42_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:Room Air	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_277,VT_190927_F058_279,VT_190927_F058_281
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	43_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_283,VT_190927_F058_285,VT_190927_F058_287
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	44_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_289,VT_190927_F058_291,VT_190927_F058_293
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	45_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_295,VT_190927_F058_297,VT_190927_F058_299
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	46_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_301,VT_190927_F058_303,VT_190927_F058_305
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	47_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_307,VT_190927_F058_309,VT_190927_F058_311
SUBJECT_SAMPLE_FACTORS           	Mouse Lung Study Sample	48_1	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=mouse lung; RAW_FILE_NAME=VT_190927_F058_313,VT_190927_F058_315,VT_190927_F058_317
SUBJECT_SAMPLE_FACTORS           	Quality Control	q3June2014_1e_1	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=plasma; RAW_FILE_NAME=VT_190927_F058_319,VT_190927_F058_321,VT_190927_F058_323
SUBJECT_SAMPLE_FACTORS           	Quality Control	q3June2014_1f_1	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=plasma; RAW_FILE_NAME=VT_190927_F058_325,VT_190927_F058_327,VT_190927_F058_329
SUBJECT_SAMPLE_FACTORS           	Quality Control	nist2_1	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	Date Analyzed=190927; Batch=1; Project_ID=ATG; Sample.Matrix=plasma; RAW_FILE_NAME=VT_190927_F058_331,VT_190927_F058_333,VT_190927_F058_335
#COLLECTION
CO:COLLECTION_SUMMARY            	Animal studies were performed at the University of Alabama Birmingham using
CO:COLLECTION_SUMMARY            	protocols approved by the Institutional Animal Care and Use Committee (IUCAC
CO:COLLECTION_SUMMARY            	#20001). C57Bl/6 and C3H/HeN adult mice (6-8 weeks old) were purchased from
CO:COLLECTION_SUMMARY            	Harlan (Indianapolis, IN). After acclimation, mice were euthanized and lung
CO:COLLECTION_SUMMARY            	tissues snap-frozen and stored at -80C until needed.
CO:COLLECTION_PROTOCOL_FILENAME  	EmoryUniversity_HRM_SamplePreparation_tissue_062016_v1.pdf
CO:SAMPLE_TYPE                   	mouse lungs
CO:STORAGE_CONDITIONS            	Described in summary
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice were exposed to either single IP injection +/- 25mg/kg ATG or saline prior
TR:TREATMENT_SUMMARY             	to hyperoxia (>95 oxygen) or room air for 96 hours.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared for metabolomics analysis using established methods
SP:SAMPLEPREP_SUMMARY            	(Johnson et al. (2010). Analyst; Go et al. (2015). Tox Sci). Prior to analysis,
SP:SAMPLEPREP_SUMMARY            	lung samples were removed from storage at -80 degrees C and thawed on ice. The
SP:SAMPLEPREP_SUMMARY            	20-30 mg of each lung tissue sample was then mixed with ice cold LC-MS grade
SP:SAMPLEPREP_SUMMARY            	acetonitrile: water mixture (Sigma-Aldrich; 2:1 ratio; 15uL per mg tissue) which
SP:SAMPLEPREP_SUMMARY            	contains 2.5uL per 100uL of internal standard solution with eight stable
SP:SAMPLEPREP_SUMMARY            	isotopic chemicals selected to cover a range of chemical properties. Samples are
SP:SAMPLEPREP_SUMMARY            	then sonicated on ice to ensure metabolite extraction as previously described
SP:SAMPLEPREP_SUMMARY            	(Chandler et al (2016) AJ Physiology; Hu et al. (2019) AJ Pathology). Following
SP:SAMPLEPREP_SUMMARY            	sonication, tissue lysates are then equilibrated for 30 mins on ice, upon which
SP:SAMPLEPREP_SUMMARY            	precipitated proteins are removed by centrifuge (16.1xg at 4C for 10 min). The
SP:SAMPLEPREP_SUMMARY            	resulting supernatant containing metabolite extract (100uL0 is removed, added to
SP:SAMPLEPREP_SUMMARY            	a low volume autosampler vial and maintained at 4C until analysis (<22h).
SP:SAMPLEPREP_PROTOCOL_ID        	HRM_SP_tissue_062016_v1
SP:SAMPLEPREP_PROTOCOL_FILENAME  	EmoryUniversity_HRM_SamplePreparation_tissue_062016_v1.pdf
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	Date effective: 30 July 2016
SP:PROCESSING_STORAGE_CONDITIONS 	On ice
SP:EXTRACTION_METHOD             	2:1 acetonitrile: sample followed by vortexing and centrifugation
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The HILIC column is operated parallel to reverse phase column for simultaneous
CH:CHROMATOGRAPHY_SUMMARY        	analytical separation and column flushing through the use of a dual head HPLC
CH:CHROMATOGRAPHY_SUMMARY        	pump equipped with 10-port and 6-port switching valves. During operation of
CH:CHROMATOGRAPHY_SUMMARY        	HILIC separation method, the MS is operated in positive ion mode and 10
CH:CHROMATOGRAPHY_SUMMARY        	microliters of sample is injected onto the HILIC column while the reverse phase
CH:CHROMATOGRAPHY_SUMMARY        	column is flushing with wash solution. Flow rate is maintained at 0.35 mL/min
CH:CHROMATOGRAPHY_SUMMARY        	until 1.5 min, increased to 0.4 mL/min at 4 min and held for 1 min. Solvent A is
CH:CHROMATOGRAPHY_SUMMARY        	100% LC-MS grade water, solvent B is 100% LC-MS grade acetonitrile and solvent C
CH:CHROMATOGRAPHY_SUMMARY        	is 2% formic acid (v/v) in LC-MS grade water. Initial mobile phase conditions
CH:CHROMATOGRAPHY_SUMMARY        	are 22.5% A, 75% B, 2.5% C hold for 1.5 min, with linear gradient to 77.5% A,
CH:CHROMATOGRAPHY_SUMMARY        	20% B, 2.5% C at 4 min, hold for 1 min, resulting in a total analytical run time
CH:CHROMATOGRAPHY_SUMMARY        	of 5 min. During the flushing phase (reverse phase analytical separation), the
CH:CHROMATOGRAPHY_SUMMARY        	HILIC column is equilibrated with a wash solution of 77.5% A, 20% B, 2.5% C.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Dionex UltiMate 3000
CH:COLUMN_NAME                   	Waters XBridge BEH Amide XP HILIC column. 2.1mm x 50mm x 2.5μm particle size
CH:COLUMN_NAME                   	with Thermo Accucore HILIC guard column
CH:COLUMN_TEMPERATURE            	60C
CH:METHODS_FILENAME              	EmoryUniversity_HRM_Fusion_chromatography_5min_092017_v1.pdf
CH:SOLVENT_A                     	LC-MS grade water
CH:SOLVENT_B                     	LC-MS grade acetonitrile
CH:METHODS_ID                    	2% formic acid in LC-MS grade water
CH:SAMPLE_INJECTION              	10 uL
CH:ANALYTICAL_TIME               	5 min
CH:SAMPLE_LOOP_SIZE              	15 uL
CH:SAMPLE_SYRINGE_SIZE           	100 uL
CH:CHROMATOGRAPHY_COMMENTS       	Triplicate injections for each chromatography mode
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Clinical Biomarkers Laboratory
AN:OPERATOR_NAME                 	ViLinh Tran
AN:DETECTOR_TYPE                 	Orbitrap
AN:SOFTWARE_VERSION              	Xcalibur 3.0.63
AN:ACQUISITION_DATE              	5/5/2020-10/24/2020
AN:ANALYSIS_PROTOCOL_FILE        	EmoryUniversity_HRM_QEHF-MS_092017_v1.pdf
AN:DATA_FORMAT                   	Profile
#MS
MS:INSTRUMENT_NAME               	Thermo Fusion Tribrid Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	apLCMS, xMSanalyzer, xMSannotator
MS:CAPILLARY_TEMPERATURE         	250C
MS:COLLISION_GAS                 	N2
MS:DRY_GAS_FLOW                  	45
MS:DRY_GAS_TEMP                  	150C
MS:MASS_ACCURACY                 	< 3ppm
MS:SPRAY_VOLTAGE                 	3500
MS:ACTIVATION_PARAMETER          	5.00E+05
MS:ACTIVATION_TIME               	118ms
MS:INTERFACE_VOLTAGE             	S-Lens RF level= 55
MS:MS_RESULTS_FILE               	ST002264_AN003698_Results.txt	UNITS:peak area	Has m/z:Yes	Has RT:Yes	RT units:Seconds
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	nist_1	q3June2014_1a_1	q3June2014_1b_1	1_1	2_1	3_1	4_1	5_1	6_1	7_1	8_1	9_1	10_1	11_1	12_1	13_1	14_1	15_1	16_1	17_1	18_1	19_1	20_1	21_1	22_1	23_1	24_1	q3June2014_1c_1	q3June2014_1d_1	25_1	26_1	27_1	28_1	29_1	30_1	31_1	32_1	33_1	34_1	35_1	36_1	37_1	38_1	39_1	40_1	41_1	42_1	43_1	44_1	45_1	46_1	47_1	48_1	q3June2014_1e_1	q3June2014_1f_1	nist2_1
Factors	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C3H/Hen | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Female | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:Room Air	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:Saline | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:Mouse Lung Study Sample | Animal:C57Bl6 | Sex:Male | Treatment1:ATG | Treatment2:95hr 100% O2	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-	sample type:plasma | Animal:- | Sex:- | Treatment1:- | Treatment2:-
2-Hydroxypyridine	311694	133636	160144	2462435	2271286	2087569	2003038	1768612	1931259	1855184	1747222	1806190	1634746	1502027	1938363	2169823	2361561	2173040	2025963	2034153	2035065	1370490	2307632	1362999	2393013	2139539	2045706	219333	235282	2801829	3420909	2991655	3325108	3274855	3413543	1056063	1449334	1433507	1673236	1264750	2100130	2963029	3214864	2852467	3365055	3228517	2815865	984974	1890129	2534759	1498212	2121347	2616829	63895	42109	311589
1-Aminocyclopropanecarboxylic acid	5066619	6163000	5672682	38761450	34861404	31992601	28183058	27475672	32809035	38987399	34176834	34612804	43266261	35459419	44644802	36827285	31687194	36495556	28476214	32891581	37107701	31881601	41454676	30166738	43836442	40906445	45860041	6146332	5268226	40978836	43974472	39235875	35714367	38610821	41453744	27830945	29875732	29737626	27286415	31166022	44672560	36410751	44399261	38340972	43450659	45800882	38181117	25600026	44292746	56002936	41280460	51522584	60526546	7021556	6066692	3974139
Serine	2797180	3481156	3390422	9753858	8738693	8970221	7272735	9027032	10289390	10152360	8417883	9996928	12431768	8132716	13328426	12933848	10285911	9688397	11215595	13538214	12771887	8356437	11885453	8345997	11100172	13399983	9760402	3516663	3404834	9510434	11729148	10533376	14670545	13877974	16727628	7345698	10069815	9695022	9598725	12699311	13139595	10397167	11280870	12067678	12041989	13347228	10905579	8326179	12590996	15902660	13689301	17092176	16628816	3727767	3833679	1868542
Hypotaurine	47738	115905	106898	15357762	12052157	11126097	11055266	7483535	11128989	9571824	10627392	9827541	10531602	7953040	10491725	12954449	14499895	11545818	10383962	12788639	12752740	4448222	11237977	6338417	10068048	8240768	9859481	124917	119689	5375190	9144234	8123637	14454816	12254350	8343417	4462560	4311773	6700424	7556978	8949998	11259747	11382972	10139696	12975749	8526568	13010613	7127940	4074801	7448197	9894713	5633582	7544879	10513856	137853	125105	24089
Histamine	809022	710539	646284	3398279	3821184	3588089	2635137	3384800	4758539	2292789	2253954	2431027	2652020	1970022	2833313	2980055	3091315	3171613	3380667	3942870	3125964	2946331	2362622	1895003	2462047	3225442	1558385	560834	569548	2468094	2464701	2113610	2893118	2589342	3765979	2874184	2370520	3667635	3097985	2847839	1814087	3006227	3488959	3696796	3963685	4260780	2909315	1658426	2778696	3254659	3434310	3344350	3249736	712328	674807	593496
Uracil	226874	302266	1373944	2854943	4717301	4878015	4651494	4121251	4135587	5534883	5563028	3531143	6013173	4379189	5401516	4776291	4774778	4327904	5807556	6184191	4922181	5108735	5782282	4948028	7747862	6408776	5339416	304905	326650	4672241	5953132	5581554	5339740	6701760	8070304	1871404	2247797	3605456	2070549	5051145	4748993	6921597	7859474	9085018	8211045	6223344	7401801	1496760	6333823	6815448	5263164	7594443	9716253	424355	680140	2528351
Creatinine	231910272	123784856	121073187	7688521	9075239	6924611	4771981	5141832	13810442	4654713	4282741	5195254	4233596	4189874	5713540	6902597	7884329	7714521	5500395	4971293	5689080	7012938	6733621	6502383	7704077	6131888	6390760	137963183	131917843	6864894	6861833	6922052	7696116	7525522	7568993	20112151	21643301	8302422	17645911	6057080	5946279	4871783	6765565	5512791	6577192	7031917	6195471	6544933	5101526	6611823	8855770	6191319	5333460	145291457	145722139	165263653
Proline	75201649	72684268	74125737	57355633	49305409	55632085	46445474	34000048	49194695	40119971	32881712	50496188	44534060	35583942	49364405	44403708	34347847	40938031	43586809	41371144	50908997	43623758	41124037	30272636	55662787	54239032	40091078	83599006	85858264	22309596	21253276	25492193	36083053	34903192	36134133	46650688	55272620	54588426	60027663	49680248	43126540	42996388	32193712	53867152	32455848	33491040	27408365	23702519	40132733	35627068	38447964	53264119	51988899	98452175	91180963	71776288
Guanidoacetic acid	1660102	994175	986596	2548649	1973882	2188679	1767942	1730125	1922045	2243953	1509859	1642864	2394297	2096432	3168561	2478303	2078538	2174806	2133898	2021778	1860849	1179008	2054640	1100367	3086786	3330852	3193780	1097775	1096140	941658	1080611	895542	1158481	973452	1373756	335249	628147	1078480	481137	1098185	508655	1011106	1584317	1385075	1253761	1770087	1144889	434250	410761	921772	458385	608662	815191	1312905	1227599	1367745
Indole	34377378	27186464	28868659	6856833	8529127	7402573	7190135	5342503	10192567	8510040	7785078	6281367	7499102	5844339	7971336	7156429	9782503	7672375	9951371	8485134	10171956	12967618	9823358	11222094	8774342	9275937	8136373	34449775	33579971	7036224	8693314	7815501	10097471	10614444	11072597	9070840	14608229	15289606	16868270	15911401	11758451	6241384	7346232	8421319	7592258	9979736	7955660	9204450	10492651	11725244	13869485	11416387	11433749	38569094	36179864	28974200
Phenylethylamine	139232	55768	75224	172865	112981	16413	113526	95583	472488	66792	55518	46140	24759	70980	20127	794925	824561	1195771	525450	471696	472976	70318.5	130134	19602	142125	309165	120959	62386	53826	769070	487018	537381	519982	360573	391188	117521	107498	91972	92994	94340	28779	3171828	3038002	106490	4150501	2502132	3477652	64492	116150	66988	105789	100647	38679	96201	55880	94779
Benzoic acid	1527846	1309011	1228698	2119836	1898874	1847084	1676186	1636464	2245543	1879908	1635033	1811465	1917011	1741609	1920415	1803085	1872855	1707960	2058887	2032646	1887601	2030371	1900396	1835045	1857256	2003549	1612755	1151235	1151252	1729236	1648024	1856916	2023809	1859386	1884673	2291492	2425872	2185270	2477975	2385138	1849312	1879721	2040124	1897748	1962262	2241689	1900269	2120577	2163561	2147631	2574774	2134139	2193351	1356138	1370245	1330567
Niacinamide	1361818	4974395	5285965	441155397	410548894	372892497	357363694	320520114	343494857	343248611	303875989	315166384	311330215	271093070	345453126	394801224	426004965	390581238	391055050	371590589	359476042	254888958	413974716	256065177	411275403	406529216	368159247	6689850	7648017	491585557	546137598	527952971	576298075	561908118	598817261	180199083	242962343	233790286	286682374	209318666	374755711	504212423	547512878	493929061	576337864	554788748	500424530	165111667	328586783	415098726	259840929	374228774	452409307	7386732	7855429	1944165
Taurine	528853	1162928	1127444	59957403	67832678	63889270	71606163	57028185	74982240	62609683	59666189	56186778	65191942	53699008	53248594	85176166	80402056	62431590	77840419	73798942	58145940	36364074	50515938	44360431	56187211	38492829	66095994	1044024	2521401	81572468	92857002	81919018	86228597	86335525	85349665	45137292	47725052	34019732	55211485	26932281	51835722	74954968	80402732	76914607	67922753	88914254	87158843	46571000	53218378	57603125	49277887	56757857	56468991	2240273	2265490	321438
Creatine	33137613	59326038	58840122	352606971	439823674	512140637	298921360	302367034	362992966	406332271	347065708	352798249	472813223	384572314	533422588	391192739	410997692	457596297	371543681	355587650	350067794	366414282	472302212	269579551	613183326	574846748	543791702	59760559	56755736	383746453	421876734	321635398	391274929	421440595	480485149	342400606	421150435	372608504	366290318	296497913	417356462	376393760	399797492	344638956	562564700	396056618	417642908	310610672	479028154	531645315	472865169	537263799	583223692	69036480	65765812	28152145
Cinnamaldehyde	30771	115618	108888	76877	49979	59983	95780	65037	68664	64655	72424	84023	78110	79836	60277	37998	47808	44213	56607	39068	54079	60871	65259	12645	43749	30275	100455	182008	149121	169345	64889	65761	60820	43696	46272	118275	73704	58934	110830	56228	159455	88307	62119	71217	78155	96684	76478	102919	65653	76632	93239	99185	51681	143646	106833	147747
Aspartic acid	137419	167463	158250	74922481	98623010	80206898	84789609	84150148	78857584	50832736	55808730	72794282	81913547	62032010	104741504	91909504	85472227	78461881	64877996	70500762	65918771	48865780	67771557	37940310	69974066	85797736	81004014	153283	145370	107142251	143118720	100746465	93639061	100764351	109397345	42236603	79159757	64030692	65098738	42146122	71243148	107264230	112941110	123591550	107843482	140167635	109900175	41520046	58775143	73784956	58798882	74051771	75880549	241228	201779	142514
Adenine	615908	152856	993613	81637894	80968287	39075682	71163863	46764062	46547358	57812776	50305081	33785741	50628422	34265727	51498718	61666604	49128332	56440224	51100593	35788175	33854184	53222547	68806669	41618961	55293818	50418420	53369155	1526238	1328817	55983366	66828936	56159230	47007597	51112223	38598731	27872157	32390968	19699035	16780375	28888732	65928067	56041758	52610812	74796267	60539073	23816217	51366790	20221639	45795109	66834397	22514849	77388393	85933109	2288527	2235699	2380661
Hypoxanthine	10365429	64067528	65862928	136351653	195413831	136870925	185504226	116769416	176074289	206228102	244272253	150381186	232948215	179283379	237575191	241382158	216653372	214983466	279139665	413102094	273206300	193284355	328525085	156547133	340451557	288547489	324030321	69634807	67332468	265156715	284124735	246898229	212069502	279728887	312002917	132127580	120270999	119082561	125532820	215582722	294915519	305998971	328138132	316600434	323296772	265870259	281713806	109092467	395761485	401555693	315667952	420330413	398791615	81149466	78756317	8649482
Trigonelline	6358325	168174	152964	7529532	8046871	6840369	8220523	7477490	7011573	2345581	2773142	3805525	3593028	3734222	4108972	7920485	8058836	9687420	6104138	5852331	7181250	2469839	7436767	4251621	7671556	7136972	5799773	260667	174774	11751448	11315659	11515724	12124982	9672881	8244857	1995683	2984444	1752279	3569070	1676036	4260114	11231370	13186998	13056162	10998579	14216566	12729933	997059	2076547	5286362	1667059	4711183	5247935	276404	114818	5932460
Urocanic acid	274814	390032	418027	1602652	860062	738096	955266	850037	1099570	1842015	1346282	4919661	1454416	1189670	1658505	1120718	1232773	1514914	1977405	997192	1371600	1231536	3271245	962440	1628621	1744550	1333296	288545	307335	1360994	1831312	843870	1755970	1295316	1193954	1324285	1146170	986237	803297	1233094	1674579	852836	896106	861473	1243392	1114245	1059480	832342	1442580	1274358	2021629	1287378	1704100	332100	399101	332717
Glutamine	95739790	18010849	17615836	246429287	215876451	202825771	204047128	192503406	208301345	202789430	184833009	148158847	156099402	179136648	193821844	248351709	252617856	282190827	221554862	258707881	287800098	366336040	363496015	298102055	352504734	240368584	297513147	17973779	17968182	283983000	302671411	242945587	318370997	319532016	417180616	287466131	386440763	374498668	341796755	359071917	412693320	333816411	348829616	271078282	372766469	310545100	288834472	244228448	547360695	611585320	469285917	566998731	470269610	21107771	19324931	67586112
Dimethylbenzimidazole	21075	57800	34475	27063	7583	521	50224	25312	8486	57392	17393	35173	24299	18970	1438	302907	249968	338098	265707	124602	227658	120540	257521	128599	281502	302096	212551	29516	20590	547522	669305	334011	574367	406312	312797	26451	13918	51823	22712	73027	784795	29969	26692	37477	66410	36423	34384	23050	36263	22613	92186	33001	9786	2107	20829	65536
Lysine	9600418	11595615	10358110	58119762	62401919	76906715	44287414	50887615	68255923	47675963	51453325	63823733	61687098	49546401	60008809	56409841	50835057	50813336	56458652	51210798	55907086	85000353	60159490	64097687	69284591	75824884	46527572	9474492	8213369	43717623	47886345	40354794	40288175	52846299	66029893	132518263	138272617	107593223	133376005	72712551	39891487	49530844	50668704	62184060	62486885	60948924	41630132	49934235	56109199	74340964	85557886	83336485	63981701	10731560	12341275	7606383
Glutamic acid	6896853	25388329	23759274	424852157	397095322	360064521	326446761	332962289	343248161	450989502	388598057	381591884	512006754	429151083	535098635	419308932	339508281	414052615	332614956	340385062	391468047	342422314	458206893	338771412	509957643	466353300	569529995	24119889	22775539	564107568	578023902	519230358	425531439	496744832	518263159	259302508	286669780	298131102	242601028	286242003	388087748	470077872	591631313	494706331	502406755	581605634	507052677	244632569	504991957	616904425	430766184	581772556	714815363	32133323	29966090	4950290
Methionine	12136181	9540455	9595420	17073344	15742482	13173309	11417078	10188629	18897875	11968078	8951812	11861845	10383107	9463470	12054922	13690974	13403625	13430069	15031068	16217792	14801114	13262160	11748679	10356212	14485304	12692452	11129344	8571684	9409293	10943314	13862275	13747827	18649899	16168817	18903597	11007597	11535524	12933558	16448816	13743936	14565835	12501759	14916000	13258255	15720047	17539073	12465848	9494348	15367039	18866605	18151472	15586325	18523133	10878776	11020756	11539120
Xanthine	325090	2307534	2217935	7678114	11296430	9614241	10760865	7930963	10555892	7992781	9424766	3542624	7814263	5817708	7247210	15632260	13586107	12645097	15561162	23545962	17296693	7280238	4982878	5047004	6827352	8038729	6500787	2028743	2060676	16921004	20881900	17761145	13397227	19428861	23136594	2508700	2484565	3355150	3483502	7196757	4524817	21019523	20299816	16538231	27415836	18720285	22412093	2681295	7859703	7075816	6270259	8156664	8066806	2475145	2497571	268767
Histidine	53481187	55181513	55841056	101995586	100890979	97450953	81014567	84394165	113499796	108716256	100923495	98538703	88932253	102108354	98628605	98825031	108387085	86139856	110060192	105066274	117120243	148700961	132746090	125208040	140427839	123568233	110832891	49120124	64445890	81793972	67155776	73668095	95649191	86702660	100738787	166502296	273934253	215746421	215189426	155906293	139331908	89996726	87614118	98846516	102538870	115745781	73884037	129058726	177651527	165403464	196663334	180555691	137747299	69592104	56502252	41488141
Allantoin	2437.5	0	0	43243	46144	36919	31552	41622	41096	52864	68623	31374	36718	40797	80934	74356	106031	73048	70439	37967	120618	69182	85987	149442	136059	41877	69806	0	0	83205	76076	79007	76535	76275	87616	936190	415342	148534	551794	78446	145274	84210	77925	76700	85663	71912	114716	137821	86180	91105	131154	64768	71506	0	0	0
Aminoadipic acid	1431695	5440389	5657460	3187178	3454680	3492027	3106051	2633642	3188337	3358262	3477225	2972136	3902825	3621561	5134390	3540902	3044173	3288522	2138932	2350938	2563925	1443131	4170919	1933859	3501558	4021759	3174176	3249429	3255526	8865124	10432798	6750455	8966757	7752563	10330341	15736523	2526222	2187225	2555584	1703368	5508355	7888398	7325305	9180672	6783216	8437690	5371114	1185184	5146221	6832741	4116523	12029895	8989007	4438869	4583635	4621206
Tryptophanol	49889	16805	51603	235481	223410	133129	48228	36383	121750	52189	108572	89582	87300	21031	80263	111273	91681	116771	117106	60797	72358	76565	7808	165961	91709	27409	39260	56309	32285	153882	182507	206079	185876	84825	108343	125435	180926	56537	183659	128803	18402	94434	31291	60009	83282	268747	17037	68748	105519	105410	79781	34204	34942	96528	104742	97033
Phenylpyruvic acid	11565239	9726989	9602375	16053006	13978764	13040382	13011653	12547841	15037328	12161424	12233582	14585359	12888262	12160043	12387126	13050165	12807240	12042952	13911710	14193625	13643742	13732470	12835710	13444701	13723535	15299678	11775551	9409587	9812447	12392936	13708084	12910938	16453911	14391267	13351945	12693562	17245991	17016453	13243330	15786951	13160218	13775752	14611879	14189560	15238204	15966948	13702544	14654216	15082909	13761929	17680016	14982081	17307936	10641376	10148976	12162031
Phenylalanine	133620866	125018038	125455365	56177788	70554317	47691363	54863653	42022286	89214533	62574526	61184507	43631054	45016268	44472513	57143518	58595313	68161725	55499703	84774270	74077533	76262838	93794368	74068594	81172689	86767513	59200521	68607267	143992035	142865363	49414218	54374753	50748704	86617908	71476686	94931660	104915435	154226764	143587998	169205032	113111156	85289535	51650669	58961743	57813839	65050940	87557412	57912774	106660000	97279298	108613640	133602594	95499321	95404810	152535761	152805337	103576577
Pyridoxal	133797	201802	91399	195689	159832	184233	164000	204695	134781	173353	209332	92903	122084	183245	169706	204507	149933	178703	185801	123287	186781	337920	37187	279092	222224	254615	31206	234162	243440	198800	120097	212262	155340	186750	217239	370925	104999	81277	59479	143537	100735	216510	245485	159341	221085	315835	201511	291731	54431	98505	125382	301495	122445	163677	235076	319351
Uric acid	1047936	912607	896185	1170529	1612131	1566285	1373809	1431424	2041108	542872	545510	676481	654453	569665	976644	2213523	1785181	1837791	2405188	1489557	1008583	1413167	289377	533234	282690	749930	622655	1004678	1124745	911289	895979	1264827	2069199	2232937	2063711	662979	1027138	2541267	2296866	1399124	281243	2442398	1920677	2585168	2675471	2027425	2670057	541205	740797	740965	1388662	412650	272426	1092265	1017245	1006325
1-Methylhistidine	15211117	11507210	11214015	13246549	14324088	14928887	11384111	13309007	13075692	18600132	19501301	21574771	21385939	18231191	22307886	7755159	8912369	8667904	7165779	5302513	8574024	13715447	19471499	15149845	16908098	16456906	12852818	11558534	10227223	7356469	8469865	7481152	11150642	10419728	11904181	21858214	33150380	19293323	20557237	10033883	19686829	11412967	11361659	13182464	14301226	11810162	12254923	22400506	33966260	40026047	41570376	52567316	25667983	11451783	12366807	10005549
Beta-Glycerophosphoric acid	0	0	0	1777380	2396304	1797553	1345450	1189190	1460722	839227	1180554	1275647	1172737	1121426	1556485	1985488	1676548	2384178	2050014	1910075	1621732	566645	1972848	821023	1275065	1198690	2115486	0	87333.5	2537789	2911839	2487027	2109078	2181159	2559321	704052	1025492	600355	607475	1061753	1027757	2938921	4125377	4732195	3574518	2561769	2960329	467931	1737730	1738348	1228541	163791	2048539	0	0	0
Quinaldic acid	144075	54820	58259	38905	109475	114213	102356	49658	147622	116130	111575	59411	55552	65012	95233	35083	87302	85511	33801	176941	110871	91835	118685	154469	54554	80759	18487	57138	153628	165393	19229	143407	18517	109102	185981	40327	66695	9115	186208	101383	23603	81676	62245	28933	130270	64600	152130	102710	58051	34777	119897	125555	111507	164564	207078	166071
N-Acetyl-L-aspartic acid	4857	42168	53489	248496	256864	179359	228528	156521	199467	200864	110182	153928	122900	125392	205982	268387	337321	300745	263447	219877	243352	145353	153597	115002	222164	182062	157377	79148	70388	188884	252689	220511	168693	230511	282503	251809	563354	420106	519325	139612	74238	243759	293459	274881	249560	265740	259816	309795	115751	145555	187695	146313	161871	55027	52571	55980
Indoleacetic acid	404310	47544	64903	32739	61558	83585	170392	168684	110555	48056	145417	51684	35553	181681	184434	92034	120331	138898	86949	55440	73213	95549	100461	98904	121525	182826	120976	94268	73107	171491	140319	122767	59640	113376	57680	88913	184523	61363	200177	153987	153388	148425	118972	120975	202187	126611	92762	92368	78530	121002	116873	173388	149502	176065	211962	736033
Serotonin	28720268	49897	128334	364941	625877	524258	310777	331375	528187	469569	264464	322348	497797	325502	336051	232637	424903	353159	396583	176075	249721	443466	334808	262256	408151	146203	189603	85669	85758	1553677	967347	668828	667570	522145	445705	386369	425904	331651	1018626	440912	1531030	1158778	480104	579893	971214	1092993	326246	730809	467260	481846	542745	608186	359719	90266	103197	25799501
Hippuric acid	337916	47581	93235	221266	226288	234704	241515	53146	235611	242300	220730	251899	236087	263372	272523	2387159	4775757	3863139	4620427	1369420	4507450	1508162	2263952	1978732	2956761	5850708	2900513	106353	122184	3987331	3370118	3117922	7739654	5977883	3966972	282798	288305	262950	251241	1374171	7701280	127749	157252	227482	255080	320341	131060	264057	265386	232546	254649	261978	253880	175061	190811	435333
Glucosamine	64904	50779	51066	175810	148075	118630	124522	137989	232224	120539	97663	114307	158685	114767	218315	163325	134694	156918	101409	102991	138171	98491	160766	80239	86897	116955	89470	49278	58218	115116	104392	89271	135470	78247	100677	61026	82780	75765	97464	82267	39749	112998	181764	115353	147099	126663	171644	73455	87626	61486	135482	68805	62199	55799	23153	71043
(R)-Salsolinol	271765	34721	35480	2288532	176328	157194	186069	2610286	2532062	94283	173131	56584	130111	94343	115381	271252	188612	396405	262418	277218	341250	614484	213102	172400	229940	311752	212477	83879	35498	389765	313871	237728.5	340931	251650	233565	547603	518786	306992	507007	200666	117434	3208771	355620	316266	339042	359675	324467	163210	219685	257157	188977	171911	239943	203804	200751	248556
N6N6N6-Trimethyl-L-lysine	92443	104170	94787	10096236	16423090	28416780	11677769	17569741	16046995	13612118	17331372	14289264	19795886	25928119	16831148	9172249	13193449	12297568	14938129	11730451	12980466	6704097	13663739	8532439	8905501	22984842	11086188	63878	57329	15419357	10777962	9418975	13637472	28427572	14878242	7638838	13426567	7503652	10104623	12881736	13542726	36666375	35227804	27002446	20830589	37066435	13074523	6388283	15524687	21408561	17028781	48586342	16249046	34399	154367	49897
N-Acetylglutamic acid	75872	120969	142748	221025	253445	191784	226933	228452	180051	273075	249859	222237	242688	303182	273187	306400	333193	96415	291736	253045	290557	332467	371814	175402	361542	344787	320996	178624	48965	315470	288732	275313	298164	233217	253931	245095	246920	121875	106307	351274	239511	312555	260853	272045	302703	303199	282061	355398	335633	91108	155725	380881	348351	366308	389760	185820
5-Hydroxyindoleacetic acid	1376664	766879	727664	251349	204837	252295	94787	57667	291100	151358	115276	81440	71690	129582	163591	531528	783371	378568	489758	873491	538184	196867	240226	336398	355787	152220	249758	763207	800448	453465	805727	662375	425511	679760	605834	529866	491803	373760	714017	210826	282012	574445	378038	332155	756138	286267	524833	202717	255041	334270	300957	423684	223482	818601	844473	1187024
N-Acetyl-L-methionine	0	0	0	29503	38152	21495	132315	5688	38036	39616	25028	36564	20968	22460	51386	27220	6095	24625.5	19427.5	68420	46138	60576	54218	24304	69032	14094	46873	0	0	89420	23156	95763	98084	39458	85548	71203	96906	70815	85880	76067	5618	104725	69525	83328	131940	138127	106380	68196	97457	99522	120598	66520	148419	0	0	0
Acetylcarnitine	107143648	66980092	66016257	664057932	779933600	475529220	643656431	539518574	670431215	607237625	564631542	463756311	600079690	445606691	752104094	748465671	782000212	444698367	859107344	632580250	757597538	241152436	600975733	359010082	532656306	671473058	612112902	61091409	60381080	482672291	418243094	1286019021	1682348192	1260127574	1733220053	343003143	285122228	329831908	202263080	356282784	633542659	928048642	1185903218	1100915199	1166256568	1052584756	1218207036	393052653	544846467	1096290633	405580798	933160432	969724898	72488154	69429941	57844541
Tryptophan	80165664	63860190	65744095	11469124	16900086	15058367	13358901	11043360	19380515	18123091	15167472	12760124	15683608	11639362	17168829	13092135	17632035	14532070	18521375	16407464	19277361	27985320	18956695	24124387	15654282	19088649	16413047	80522155	78757951	12979274	16486036	13541085	15150742	17225647	18126863	13049313	24017017	28745642	27012346	30737024	21962313	10701027	13121388	13878044	12944444	16841992	14013268	15085769	19686856	21083623	24752373	20628579	22043430	91477623	89822222	69303246
N-Acetyl-L-phenylalanine	46766	66853	42567	67795	132597	88123	45200	33902	48822	48671	42739	68963	45169	41515	65298	66155	42761	81007	45322	52387	42566	142581	128733	101320	104091	31163	28005	56518	64056	45699	42025	29006	28619	41179	32475	385033	590152	244027	603600	193306	72269	60656	70608	117617	24660	97384	50723	191233	80845	96808	211036	105244	89305.5	82324	133789	26772
Kynurenine	2896204	1279065	1325143	197392	195452	156596	174699	127873	159656	184156	245269	109561	127585	149157	151477	560454	1161143	444249	586027	1176921	680434	280704	315174	339517	481993	256292	270074	1541348	1523254	455590	815338	539551	428629	601652	724133	766625	735218	490575	1145638	407032	591276	792621	307846	268397	386121	132927	578725	425568	397810	439666	446492	577065	292232	1594997	1591381	2143466
N-Acetylserotonin	42769	370	655	0	0	177525	0	210692	46499	0	0	0	0	0	0	0	0	0	0	0	147458	0	0	9676.5	0	131445	0	20498.5	5566	0	0	297529.5	63512.5	0	140358.5	13025	0	0	95477.5	0	0	106555	47354	0	43081	195835	69793	0	101363	0	0	0	0	37815	15244	52039
Pantothenic acid	187897	58164	103971	4725521	4578144	3638410	3181584	2766544	3495332	4418387	3795622	4891378	4796717	3805980	7040282	6002682	5348873	6354393	4956227	5172382	4226181	9635350	11335569	8186506	18521193	13068928	13164142	72703	139893	7753842	9859484	8421263	8965366	9143035	12313463	14164940	20848678	16785963	12975667	12700719	10600406	7577364	8195762	11910760	9217612	9835511	6252758	12118632	14482015	22176397	18605007	16050567	21877815	124635	178044	74151
N-Acetyl-b-D-galactosamine	29702	5976	12266	96599	101231	97992	82477	75813	129396	84405	66916	76195	77205	36413	95674	126565	0	108544.5	0	90108.5	0	0	0	0	0	0	0	9777	4556	0	0	0	70506.5	0	0	0	45141.5	0	0	0	0	70399	42011	0	67458.5	113110	61624	0	0	0	0	53536	0	10493	20768	26942
Methyl jasmonate	72164	75690	95680	82643	98962	96251	65409	111484	88882	142080	111279	183395	154811	102508	141805	98308	69535	65425	65044	91193	74122	130304	137093	169376	96617	200018	129569	121340	82845	71347	63173	68477	67660	59475	60311	139586	108718	107376	114219	105235	90420	103885	129561	86620	109842	126450	98727	110706	90328	123167	108984	109003	88965	65123	64179	87563
Anserine	0	35143	29428	362556	543681	2045341	319541	337316	578068	536358	429536	471686	977708	507642	839296	655420	747960	514267	500012	476636	572009	352618	339026	62107	463465	693765	466217	25488	35068	676810	848554	639508	1010654	1588077	1531296	245680	365642	179596	252903	296601	621644	1493923	1399959	927461	4220257	1201197	1862254	491980	578997	663747	839535	1680523	672098	49394	43347	1092
Cytidine	0	0	59092	1021680	1010424	968994	747759	749085	634662	1069673	856264	838055	1450005	1045979	1179262	1164847	536740	791344	929279	1190076	868442	795162	1644287	791557	2115045	1142634	1766370	0	0	806975	1082472	665779	0	649263	0	723988	861708	536436	442768	796569	1369228	789847	0	1119580	1032739	1005901	791973	420377	1307388	1319174	1037148	1295246	1499166	48861	0	0
Uridine	20238	60199	108036	106401	96412	98213	62788	71364	181041	126714	68964	60536	76853	73971	177263	167948	224646	213529	209936	130915	152264	230203	272405	144996	330370	67367	307085	220933	0	218319	232561	269641	139963	63332	230027	44279	165681	172699	183978	123123	368428	166892	172053	42846	222804	304472	150817	42280	146383	512921	139259	115349	208421	126930.5	0	124442
Palmitoleic acid	198140	179293	193662	417071	468062	134297	101798	126094	187511	253310	142316	514848	200353	146239	126803	134242	554091	475151	354188	199593	478539	115423	126333	133833	100916	82179	159530	262142	346291	83132	80964	568790	443327	112485	639766	220061	191863	211243	161746	241342	601013	251640	227757	121093	196693	223761	229236	241432	288388	358388	190257	237252	281720	360893	387783	322977
Glycerophosphocholine	2886670	45480641	39418905	1692094767	1713709412	1264034451	1311069704	1405347781	1431329953	1325834469	923376539	1125138583	1179781846	889375516	1433648373	2308305026	1848902511	2114151533	1747967484	1812686533	1921859371	659472869	1637619045	695035757	1674251432	1439744634	1588714961	39124529	36379630	2231406316	2922954281	2025182420	2344274217	2198156492	2587103771	376889092	518338959	511658729	551605219	399736555	961052182	1852572169	2849444088	2123829108	2852136524	2787835833	2354914852	337856559	1194955232	1394287537	822528400	1169846322	1976643309	57207851	60349778	2425071
Thiamine	236557	97415	49965	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	81722	57157	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	89447	127693	249074
Adenosine	10677	28789	43966	301458592	297291632	130892758	234788980	167771648	145283263	196001038	172915309	131026842	177712062	123864614	183616956	220236629	164702253	190995313	177700296	122259440	112500747	188870953	233666716	139916846	190344281	168016824	186924904	76588	39904	194776120	223003277	180320774	169001653	170600778	129840916	101612241	123145322	71605725	57040159	93289046	236450059	175084002	168318173	233893722	200405136	71891279	156455837	68965008	153835237	231216563	66109831	254720892	302292988	61100	52030	21801
Inosine	0	216084	181859	2452744	3905450	2268020	4001477	1810099	3916567	2895833	3655438	2090964	3610710	3176093	3434993	5406248	6215187	4456159	6897315	5267244	6213209	3556382	4178804	2416882	6931794	3020563	5154503	182840	202641	5787039	4294533	4169728	5060168	5840906	7510542	3094174	2443340	2252029	3337636	3528323	4757660	5557202	7558985	4369041	5395861	5578628	4943551	2439496	7355132	9544109	5593215	7308813	7841045	205985	202600	0
Gamma-Linolenic acid	1077014	2609003	2437855	230257	290814	280669	313478	717323	384788	503889	300346	242249	610284	288272	229271	200699	158896	228923	206548	594374	315469	221662	263631	239104	191588	231965	260125	3924507	4299184	288472	190981	136371	180354	189189	243005	333122	386041	426221	276744	440866	255532	488265	421181	204373	584132	714958	524535	460788	654502	706850	485814	548369	603481	3939721	3935179	1179395
Linoleic acid	719158	645414	602572	219877	120259	262169	966102	258419	385262	459665	234663	295910	470940	253503	178773	161557	1082222	697233	1051255	280224	118148	146493	230007	154117	181824	141265	225839	912574	929178	198566	869095	162313	814621	132616	130149	363908	289717	283758	1132596	382744	193944	353728	296703	167915	337063	295757	392290	453178	547220	643270	498669	428506	479462	1050209	1086437	953552
Oleic acid	629426	606300	532039	239468	233645	369450	201974	378120	548208	668072	321750	379091	549844	318032	373248	402958	236143	816953	161748	575033	210040	288896	371340	313590	354676	244887	236175	873880	826301	197421	191799	211360	765950	220540	206323	406864	410416	408815	370319	463242	315919	454767	397544	240046	482386	398698	540499	1496143	726299	765887	533288	712933	645000	1148742	1149067	952351
Guanosine	0	0	0	2550246	2051535	1425674	2168397	974541	1317761	1406621	1283474	1468056	1781345	1106398	1563553	2944664	1457597	2071336	2562507	2970042	1605189	1665202	2834203	1497721	3205642	2033903	2560723	0	0	1590350	2176976	1706314	1096003	1514472	1437422	1539063	1550705	747589	697948	1577982	2544441	2015505	1854712	2084958	1945366	1056179	1995693	997786	2544294	2877599	2409523	3281840	2984866	0	0	0
All-trans-retinoic acid	134684	2058139	1811146	94772	138327	295159	93731	733090	192591	642181	288148	267767	828155	515407	145790	260688	95836	148287	95129	688071	232402	162207	130895	106617	152437	209554	226516	3317961	2507178	154489	109074	120037	57863	122139	162927	129226	128968	61979	138215	87712	165423	166374	136721	112621	347893	299429	186639	101424	335840	185357	248226	540080	241978	2629936	2606370	169283
Sphinganine	89822	697101	591784	76828	75555	74024	74560	85464	98989	75488	115839	113554	144541	116657	95413	80762	76935	40324	66870	136547	78125	74670	67322	95358	102632	92512	141081	1163385	815647	60449	64482	62599	85918	102114	105714	240590	150289	219346	166197	206497	68390	119386	134972	176396	104602	258743	156792	340268	182323	210038	169262	281539	151105	620563	630403	78185
Glutathione	15472	5530	41151.5	267326494	165699339	159876044	171510828	228174573	273012146	274537039	337889930	346759102	403868138	262155412	383386027	354882886	279386077	257818584	211765478	216963451	195361468	124155357	319946387	106162966	278384472	340329730	311094259	2486177	1361532	170539344	203351221	352931497	175837200	353801278	259795536	135856869	143886296	343790051	250659325	118093380	231793317	212285684	194387993	281524156	195497782	32189285	314415692	106395743	178916733	458614507	73882706	311899101	474012271	2590355	1431759	960583
N-Acetylneuraminic acid	19722	40199	30124	671253	565430	681946	698647	590432	704020	530392	458774	422955	370886	428741	331447	556613	629629	713739	914484	799002	893039	354579	534958	428061	293983	399878	418803	44839	33048	1329074	1150952	1194054	1225270	1243772	1010352	573312	521581	383672	597492	459389	555208	908438	897415	1040160	919483	931650	1071431	353025	411364	416596	419003	456670	434085	48871.5	53965	20233
Docosahexaenoic acid	139463	1331635	1235869	692144	973472	1075383	764477	853730	6510341	2090088	1038679	883560	1633364	1287528	864352	1017987	925111	558220	1106189	2308481	1148644	1111812	1251246	1004068	1457030	679093	806604	2310546	2484952	769977	883993	702166	549369	796704	930635	1387868	1226722	1160186	1049409	1413122	924217	887345	903796	725884	1192170	1030057	1385195	1235159	1777407	1824193	1537144	1942664	1777005	2197070	2213480	425479
Cyclic AMP	0	0	0	101326	100763	82017	163447	91858	118236	183551	81627	242794	164934	182284	198917	184956	121409	120159	271192	134335	241297	81955	338914	130861	148028	167431	431914	0	0	353639	306031	305351	197911	310212	123983	239965	645489	392425	876707	51975	419626	312102	381959	373637	334695	539004	311334	185190	229218	910698	219417	233630	277943	0	0	0
Dodecanoylcarnitine	3631469	1616272	1425569	2928444	2976058	1165122	2928721	2106552	2270255	1115338	1206313	1734424	1056639	1095333	2719565	1767762	1612910	785396	1185184	848963	963869	1548795	1807445	1605250	2560286	2118342	2526535	2342673	1919299	1211985	1980772	1376168	678305	872645	1314028	1886151	2428126	1746105	2168921	2305528	1082595	2541325	3781556	3086101	1790557	3451579	3034920	718354	1253767	4151621	1357030	1649431	1880814	1742063	1637351	3234757
Thiamine monophosphate	0	0	0	647048	1266013	879785	809215	840606	854284	1666708	1094434	1576818	1677310	1365456	1851088	1634052	1026348	1160090	1526094	2920941	1337755	338967	1386402	919501	1663266	899031	2365499	0	0	530381	975836	708625	728124	635703	1052545	936513	204225	661304	576979	1042884	996162	903088	1157321	578935	1179912	1018778	859448	532442	2034321	748969	502668	1302674	2148352	0	0	0
Cortexolone	64235	60728	51348	0	0	0	210007.5	12471	95325	167716	196100	186293	137539	227926	248451	37258	863114	0	798941	65969	168334	297653	360087	469055	338033	285130	146711	110243	93342	0	315172	112916	150812	0	137214	1536132	1878401	1432261	1952932	916356	264957	52725	102854	126006	104839	285158	37025	1465953	467395	622417	955239	706346	548574	95377	80536	73952
Cortisol	813178	254052	233036	0	0	0	0	0	305672.5	0	18737	65803	0	0	0	0	0	0	0	0	0	184137	501030	13857	249199	0	0	370191	416538	0	0	0	0	0	0	158259	242074	148224	104450	98708	0	0	0	176061.5	0	0	0	75157	0	0	0	0	72491	537759	596257	1148069
Riboflavin	63636	71246	19260	34301	62276	59022	51221	60132	136843	123000	85689	93818	73942	88412	68793	82309	114839	132262	38043	102555	135339	97195	247179	107140	94271	134796	104942	22660	31174	47799	58268	44931	68881	176676	118933	108461	92770	65339	109536	71356	35214	100396	75904	73658	75052	64535	110015	115464	112572	82439	46336	39282	63115	57075	45106	48584
S-Adenosylhomocysteine	0	0	0	6321284	6719551	5827955	4858691	5287904	6366939	3950945	2902494	3772360	3803185	2867751	4575724	7206252	4346596	5747833	4456732	5695544	4583606	3704246	4695126	2960878	4817971	4301683	3979676	0	0	5740614	6297966	4814010	5179438	4825028	5900514	3312894	4342009	2942459	3541394	3309159	3526338	8962013	9659997	4673681	11016030	8205800	10766664	2192370	3418130	3732072	3378111	4340976	3695576	0	0	0
Cholic acid	0	0	0	50613	87890	32890	63665	95483	147323	100796	208534	43689	60216	29729	106569	81303	73820	47968	89013	95424	122738	0	24436	0	215724	59288	48936	0	0	81756	50850	71678	263390	197293	278420	14386	196676.5	97999.5	195296	29023	49956	60653	68500	80274	116902	263432	198584	150736	36619	58800.5	40322.5	46556.5	93951	0	0	0
Glycocholic acid	94388	24241	28909	0	0	0	0	0	0	0	0	84119	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	25872	25871	0	0	0	0	0	0	0	0	0	0	0	0	0	0	20716.5	0	0	0	0	0	0	0	0	0	22077	35497	90056
Biliverdin	20292	56551	30719	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	65863	60420	43208	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	65700	40101	15038
Bilirubin	1899402	1448159	1188979	13757.5	0	11467	0	0	17481	36863	15624	62781	20787	24780	89051	0	9244	0	22290	20651	0	20469	21765	44750	12916	20015	26240	1664764	1778812	0	85018.5	0	0	0	0	55674	99430	57055	53481	70712	42083	0	0	0	0	0	0	72078	23154	24460	36266	22931	22770	1177231	1123807	1518376
Stachyose	0	0	0	56586	37382	35415	43813	12554	164174	31010	8270	44658	25017	24564	47456	32490	34732	38822	31162	37248	35616	39766	42460	18193	54589	50662	59748	0	0	134619	87589	50640	24773	73700	35500	97257	177455	165737	154263	32106	60291	58670	47832	64162	56355	127675	16273	111832	34391	32496	44917	28531	32192	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	chemical_ID	InChiKey	mz	time	MSIcategory	Adduct
2-Hydroxypyridine	HMDB13751	InChIKey=UBQKCCHYAOITMY-UHFFFAOYSA-N	96.0444391	31.08995711	1	M+H
1-Aminocyclopropanecarboxylic acid	HMDB36458	InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N	102.0550162	65.39445441	1	M+H
Serine	HMDB00187	InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N	106.0499587	74.3359037	1	M+H
Hypotaurine	HMDB00965	InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N	110.0271135	65.27734685	1	M+H
Histamine	HMDB00870	InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N	112.0870029	83.83632142	1	M+H
Uracil	HMDB00300	InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N	113.0346039	32.57866674	1	M+H
Creatinine	HMDB00562	InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N	114.0662409	45.01355989	1	M+H
Proline	HMDB00162	InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N	116.070685	70.24569448	1	M+H
Guanidoacetic acid	HMDB00128	InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N	118.0611941	56.23557642	1	M+H
Indole	HMDB00738	InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N	118.0652071	35.93474173	1	M+H
Phenylethylamine	HMDB12275	InChIKey=BHHGXPLMPWCGHP-UHFFFAOYSA-N	122.0964498	20.14086229	1	M+H
Benzoic acid	HMDB01870	InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N	123.044092	47.73928613	1	M+H
Niacinamide	HMDB01406	InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N	123.0553208	33.40915857	1	M+H
Taurine	HMDB00251	InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N	126.021985	56.66682974	1	M+H
Creatine	HMDB00064	InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N	132.0766779	61.14486858	1	M+H
Cinnamaldehyde	HMDB03441	InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHSA-N	133.0648063	22.25757432	1	M+H
Aspartic acid	HMDB00191	InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N	134.0447842	71.8043246	1	M+H
Adenine	HMDB00034	InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N	136.0618827	50.30494678	1	M+H
Hypoxanthine	HMDB00157	InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N	137.0458184	37.38619356	1	M+H
Trigonelline	HMDB00875	InChIKey=WWNNZCOKKKDOPX-UHFFFAOYSA-N	138.0549705	63.13577342	1	M+H
Urocanic acid	HMDB00301	InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N	139.0501438	35.32903331	1	M+H
Glutamine	HMDB00641	InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N	147.0764444	73.30126714	1	M+H
Dimethylbenzimidazole	HMDB03701	InChIKey=LJUQGASMPRMWIW-UHFFFAOYSA-N	147.0916681	22.79883397	1	M+H
Lysine	HMDB00182	InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N	147.1128727	92.9195888	1	M+H
Glutamic acid	HMDB00148	InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N	148.0603837	67.68434763	1	M+H
Methionine	HMDB00696	InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N	150.0583211	44.26663735	1	M+H
Xanthine	HMDB00292	InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N	153.0407239	38.13854614	1	M+H
Histidine	HMDB00177	InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N	156.0767779	87.73438625	1	M+H
Allantoin	HMDB00462	InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N	159.0513242	39.25249491	1	M+H
Aminoadipic acid	HMDB00510	InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N	162.07616	60.04296243	1	M+H
Tryptophanol	HMDB03447	InChIKey=MBBOMCVGYCRMEA-UHFFFAOYSA-N	162.091219	40.41412994	1	M+H
Phenylpyruvic acid	HMDB00205	InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N	165.0545036	45.76579744	1	M+H
Phenylalanine	HMDB00159	InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N	166.0862525	42.08498418	1	M+H
Pyridoxal	HMDB01545	InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N	168.0655012	28.12478572	1	M+H
Uric acid	HMDB00289	InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N	169.0356019	51.78727667	1	M+H
1-Methylhistidine	HMDB00001	InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N	170.092494	86.62112392	1	M+H
Beta-Glycerophosphoric acid	HMDB02520	InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-N	173.0212413	99.04605517	1	M+H
Quinaldic acid	HMDB00842	InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N	174.0549724	27.96169819	1	M+H
N-Acetyl-L-aspartic acid	HMDB00812	InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N	176.0553794	31.52385096	1	M+H
Indoleacetic acid	HMDB00197	InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N	176.0704975	26.74530419	1	M+H
Serotonin	HMDB00259	InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N	177.1020448	27.65413668	1	M+H
Hippuric acid	HMDB00714	InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N	180.0654789	25.84272854	1	M+H
Glucosamine	HMDB01514	InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-N	180.0866045	87.68578566	1	M+H
(R)-Salsolinol	HMDB05199	InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N	180.1017347	34.82658553	1	M+H
N6N6N6-Trimethyl-L-lysine	HMDB01325	InChIKey=MXNRLFUSFKVQSK-QMMMGPOBSA-N	189.1597832	119.6137837	1	M+H
N-Acetylglutamic acid	HMDB01138	InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N	190.0709922	30.57196557	1	M+H
5-Hydroxyindoleacetic acid	HMDB00763	InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N	192.065476	32.96119747	1	M+H
N-Acetyl-L-methionine	HMDB11745	InChIKey=XUYPXLNMDZIRQH-UHFFFAOYSA-N	192.0689639	27.43976965	1	M+H
Acetylcarnitine	HMDB00201	InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N	204.1229804	41.71760484	1	M+H
Tryptophan	HMDB00929	InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N	205.0971259	34.79628143	1	M+H
N-Acetyl-L-phenylalanine	HMDB00512	InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-N	208.0966297	24.2463945	1	M+H
Kynurenine	HMDB00684	InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N	209.0918713	38.24183451	1	M+H
N-Acetylserotonin	HMDB01238	InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N	219.1126448	26.39316044	1	M+H
Pantothenic acid	HMDB00210	InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N	220.1179291	27.46371984	1	M+H
N-Acetyl-b-D-galactosamine	HMDB00853	InChIKey=OVRNDRQMDRJTHS-JAJWTYFOSA-N	222.0973093	72.03892135	1	M+H
Methyl jasmonate	HMDB36583	InChIKey=GEWDNTWNSAZUDX-LEPXEHPDNA-N	225.1483155	21.5368924	1	M+H
Anserine	HMDB00194	InChIKey=MYYIAHXIVFADCU-QMMMGPOBSA-N	241.1295322	101.2364689	1	M+H
Cytidine	HMDB00089	InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N	244.0926625	50.08729213	1	M+H
Uridine	HMDB00296	InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N	245.0767995	55.59254958	1	M+H
Palmitoleic acid	HMDB03229	InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N	255.2315274	22.63616955	1	M+H
Glycerophosphocholine	HMDB00086	InChIKey=SUHOQUVVVLNYQR-QMMMGPOBSA-N	258.1098373	100.4049529	1	M+H
Thiamine	HMDB00235	InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N	266.121295	27.45911583	1	M+H
Adenosine	HMDB00050	InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N	268.1039158	40.76250113	1	M+H
Inosine	HMDB00195	InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N	269.0879217	39.99814979	1	M+H
Gamma-Linolenic acid	HMDB03073	InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N	279.2314697	22.23408021	1	M+H
Linoleic acid	HMDB00673	InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N	281.2470617	22.25620425	1	M+H
Oleic acid	HMDB00207	InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N	283.2627844	22.14994384	1	M+H
Guanosine	HMDB00133	InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N	284.0989518	45.67797642	1	M+H
All-trans-retinoic acid	HMDB01852	InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N	301.2158003	22.19797442	1	M+H
Sphinganine	HMDB00269	InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-N	302.3050433	21.7856548	1	M+H
Glutathione	HMDB00125	InChIKey=RWSXRVCMGQZWBV-WDSKDSINSA-N	308.0910349	66.3423954	1	M+H
N-Acetylneuraminic acid	HMDB00230	InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-N	310.112777	65.99284773	1	M+H
Docosahexaenoic acid	HMDB02183	InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N	329.247127	22.238005	1	M+H
Cyclic AMP	HMDB00058	InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N	330.0592075	75.44432038	1	M+H
Dodecanoylcarnitine	HMDB02250	InChIKey=FUJLYHJROOYKRA-QGZVFWFLSA-N	344.2791968	22.05816811	1	M+H
Thiamine monophosphate	HMDB02666	InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-N	345.0780159	204.5369754	1	M+H
Cortexolone	HMDB00015	InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N	347.2213131	23.78730526	1	M+H
Cortisol	HMDB00063	InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N	363.2162491	24.81741372	1	M+H
Riboflavin	HMDB00244	InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N	377.1456718	35.914342	1	M+H
S-Adenosylhomocysteine	HMDB00939	InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N	385.1287799	78.88698577	1	M+H
Cholic acid	HMDB00619	InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N	409.2961679	21.50166129	1	M+H
Glycocholic acid	HMDB00138	InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N	466.3161205	26.51330327	1	M+H
Biliverdin	HMDB01008	InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N	583.2536152	22.72719926	1	M+H
Bilirubin	HMDB00054	InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N	585.2700135	21.26470763	1	M+H
Stachyose	HMDB03553	InChIKey=UQZIYBXSHAGNOE-XNSRJBNMSA-N	667.22682	238.7542737	1	M+H
METABOLITES_END
#END