#METABOLOMICS WORKBENCH vtran6_20220617_101128 DATATRACK_ID:3309 STUDY_ID:ST002264 ANALYSIS_ID:AN003699 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 C18 column is operated parallel to the HILIC 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 the
CH:CHROMATOGRAPHY_SUMMARY        	C18 method, the MS is operated in negative ion mode and 10 uL of sample is
CH:CHROMATOGRAPHY_SUMMARY        	injected onto the C18 column while the HILIC column is flushing with wash
CH:CHROMATOGRAPHY_SUMMARY        	solution. Flow rate is maintained at 0.4 mL/min until 1.5 min, increased to 0.5
CH:CHROMATOGRAPHY_SUMMARY        	mL/min at 2 min and held for 3 min. Solvent A is 100% LC-MS grade water, solvent
CH:CHROMATOGRAPHY_SUMMARY        	B is 100% LC-MS grade acetonitrile and solvent C is 10mM ammonium acetate in
CH:CHROMATOGRAPHY_SUMMARY        	LC-MS grade water. Initial mobile phase conditions are 60% A, 35% B, 5% C hold
CH:CHROMATOGRAPHY_SUMMARY        	for 0.5 min, with linear gradient to 0% A, 95% B, 5% C at 1.5 min, hold for 3.5
CH:CHROMATOGRAPHY_SUMMARY        	min, resulting in a total analytical run time of 5 min. During the flushing
CH:CHROMATOGRAPHY_SUMMARY        	phase (HILIC analytical separation), the C18 column is equilibrated with a wash
CH:CHROMATOGRAPHY_SUMMARY        	solution of 0% A, 95% B, 5% C until 2.5 min, followed by an equilibration
CH:CHROMATOGRAPHY_SUMMARY        	solution of 60% A, 35% B, 5% C for 2.5 min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Dionex UltiMate 3000
CH:COLUMN_NAME                   	"Higgins endcapped C18 stainless steel column. 2.1mm x 50mm x 3μm particle
CH:COLUMN_NAME                   	size," "Product #TS-0521-C183; Thermo Accucore C18 guard column with holder,
CH:COLUMN_NAME                   	Product" #17126-014005
CH:FLOW_RATE                     	0.4 mL/min for 1.5 min; linear increase to 0.5 mL/min at 2 min held for 3 min
CH:COLUMN_TEMPERATURE            	60C
CH:METHODS_FILENAME              	20160920_negC18120kres5min_ESI_HILICposwash.meth
CH:SOLVENT_A                     	LC-MS grade water
CH:SOLVENT_B                     	LC-MS grade acetonitrile
CH:METHODS_ID                    	10mM ammonium acetate 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
#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                      	NEGATIVE
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                 	-4000
MS:ACTIVATION_PARAMETER          	5.00E+05
MS:ACTIVATION_TIME               	118ms
MS:INTERFACE_VOLTAGE             	S-Lens RF level= 55
MS:MS_RESULTS_FILE               	ST002264_AN003699_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:-
Pyruvic acid	178059	196255	233043	1540560	1328065	1116898	1118543	1157310	1725157	1926910	2356247	1636745	2256202	1865371	2497986	2592565	2199280	2282560	2396419	2083209	2301612	1752363	2991801	2993288	3249843	2467271	2043368	129989	245258	2088625	2180705	2065500	1540549	1916757	1667657	1282010	1734028	1411619	2055644	1096538	2585221	1976949	1954592	1447143	1287786	1569122	1262845	1710546	1724340	2029433	1219402	1302052	2493830	254147	157262	244080
Hydroxypyruvic acid	19381	28620	47026	94236	204695	142326	100280	172095	155466	198142	114099	81236	137111	195783	94655	53488	111530	112063	118938	87452	359515	98522	237715	226044	124941	69666	189177	14164	16770	283545	241919	117422	374555	125113	225839	58887	62988	29290	51314	84372	191097	107097	239234	61499	119823	687718	93514	39794	134425	46389	105282	75534	80793	21329	17053	15178
Serine	81055	228386	240512	1041411	872152	923768	706089	837025	1414213	1576221	1378645	1052474	1604729	1295879	1514917	1921886	1684985	1552448	2104152	2620375	2414213	799478	2332986	1316615	2198405	2043733	1117160	152325	197728	1077460	1257383	1228395	1349262	1615880	1408915	471322	535735	610094	843928	1056271	2082041	961329	1182514	1076229	745022	1397450	755868	773289	1377129	2042693	747288	1382114	2007403	168718	220088	124877
Pyrrole-2-carboxylic acid	153137	352439	563659	90097	417701	313714	237549	337891	246773	170358	232033	174772	137313	134098	118859	97422	38145	105866	95247	152201.5	72294	220040	109075	198401	106607	52144	91925	151123	169079	164358	205781	134570	162830	125816	151420	160006	148099	143720	125021	182306	78091	125293	269584	168406	259399	239981	187322	272602	247595	114983	161916	239480	136161	112886	159161	148645
Uracil	591970	1731886	2083971	1774013	2048257	2139429	3178959	2225032	2869680	4140249	4328591	3217565	5082357	4701022	3111503	3728986	2764709	2417721	3131645	4256501	2890181	1637111	2011956	2609750	3487338	5015310	2390326	1249335	703492	1687308	1441144	2153914	2489003	2705799	2656215	1273380	1487005	1408497	1687243	1957581	1530507	3215377	2899313	4221748	3277910	2789414	3678396	1591014	2667911	2216902	1927207	2225969	3933382	1538057	1034384	760578
Creatinine	258731	199296	207145	92154	362342	89153	105365	213332	96428	108783	181895	88905	58564	81517	93225	52560	35557	48982	88818	120200	86678	71884	150905	94849	45970	119055	141776	183819	170449	68562	83416	82189	121646	77593	136254	114178	64083	81436	90948	85421	128214	86045	83037	144301	113915	197175	89964	255213	214353	156411	105608	176989	149751	252419	249391	316444
Proline	55557	89589	83227	94618	70965	57859	62904	195773	69746	62166	43889	100835	68106	44826	86116	118232	107548	102697	100525	126895	101675	69999	79872	41082	149743	116390	34977	82152	75109	112324	117406	129913	55992	172661	49492	103138	29821	154782	65865	28766	141809	28818	42066	60768	37279	48564	41468	105355	50289	57381	134042	66319	110194	172603	154605	65271
Imidazoleacetic acid	341259	255974	1129001	317505	906935	730859	637919	753834	658516	429026	571779	515049	319817	295195	347822	310037	292522	213397	253911	301321	313953	341385	338557	324177	330703	241545	224926	304606	311334	244513	224033	235765	230284	241537	259271	242175	401494	238353	243036	236269	250434	260264	240845	431184	451262	280883	591221	746775	667154	412411	426602	578265	263180	521437	359233	391113
Aspartic acid	61696	125908	151299	32834125	28367713	20429087	25607762	24889541	36248838	24332674	25172943	26712170	33833586	25593725	41519709	38574774	35267561	32136884	28054285	31442915	34775564	19428832	33125948	19244519	38101405	40911348	27442869	105258	107086	40992977	47540827	43644577	29933318	32669085	37259967	7750486	14680759	13331201	18850208	11000283	30357926	38560301	49893927	34042962	29027170	50475643	29364548	10927106	19621087	26375296	12529168	20187912	32409071	147014	198783	86000
Adenine	404085	970037	1124799	6132815	4748621	3609048	4897607	3838842	5622621	6472332	5628594	5038411	6661854	5076854	4269195	7269703	5415877	4802113	5521629	4316651	4191087	3537490	8021575	5533433	7128132	6305595	3729561	1228308	1111445	4491350	4728483	4285908	2803855	3732310	2754421	2309167	1846739	1843376	2189567	2694411	5813673	4204985	3722316	5156243	2596366	2608417	2787518	2329011	3864371	5309344	2778503	3622260	7294284	911184	1155229	969017
Hypoxanthine	768796	2293250	1962704	30433406	36421893	26005780	24671102	27187510	24114365	27177216	35901178	25994777	41382395	52393310	29731385	25954969	24067011	34278481	28821434	32753744	32744580	20391369	35490628	28202770	35155376	37791970	30987683	3434455	2979909	20811462	20110299	17737771	24269714	16997221	15995171	6679041	6750583	4738043	5929883	12870148	21092168	23077677	21959237	22043863	17666030	22291581	13009444	6232992	18027616	17762081	13662887	17782660	23459224	4546820	3953124	727174
5-Hydroxymethyluracil	79176	23393	476948	363955	113356	168496	54633	130117	118516	103505	59184	122640	55694	77054	169116	114725	77242	98163	151963	108619	97034	57488	81617	99000	88092	100666	78928	108592	119369	79159	70700	76923	81325	77296	70509	111647	92634	77147	63573	72566	76939	76418	65510	104856	90204	39967	197316	130047	109489	81361	68378	80246	91701	119115	59748.5	116306
Glutamine	2410756	674767	596513	8443630	7436965	6621918	7102806	7267937	10958984	11605258	12027952	7206693	9323598	12044570	10158497	15248507	16389412	17252709	15391968	17662977	18543750	17555808	25095851	22085818	26994786	14124975	15972771	643413	613092	13415957	14188314	12163113	12869023	16255460	14251672	9363840	10711412	12867244	14900725	16190902	28246554	13464087	13590592	9536053	12119995	13955421	10485285	10345359	28886530	35204935	14318060	20133740	23980266	794659	861347	2025558
Lysine	1933797	1831808	1568967	2349250	1441358	1772970	408387	2832028	3778313	4114118	1247794	4502491	4478485	4397778	4503917	4687097	4856061	4668271	5556280	5364023	5477073	7470176	5946842	7297088	7805282	6352167	847967	324413	381420	720851	662719	746037	747671	822141	1109259	2639761	2024671	1775142	1432777	1624387	617172	766931	831543	1377526	972985	1048874	725707	499627	3290250	4257297	4492493	4696146	3758952	1559246	1455027	1247071
Citramalic acid	174289	262632	215380	7582952	8478139	6988151	6621222	9960179	9900455	9447571	9639604	8622037	10348294	9489385	10261733	8082913	9437572	11032538	10143492	9651652	12984227	6490140	9062706	7867712	9501229	9600828	8097508	274774	289393	10413242	10426844	9623592	9782504	9498651	10202195	3358902	4365672	3664411	3587890	5526289	8432785	12525956	12304729	8888953	8821638	9930380	7069423	3424055	8183293	7815328	5528965	5984030	11457921	346277	388304	285547
trans-Cinnamic acid	77680	76950	64674	39347	73128	63249	61859	63363	108138	65643	85520	53024	52325	72957	41980	68831	73636	75917	96065	117502	95629	81967	107409	128529	122968	73643	43543	82195	64829	20199	23013	31249	48054	103320	54031	79080	96988	93714	145449	113954	122741	35463	24889	21281	14139	61920	26008	110527	49838	74303	88573	48891	72846	127843	123028	65645
Mevalonic acid	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	70628	0	0	72603	0	51539	0	0	0	0	0	0	14931.5	0	0	0	0	149559	115245.5	0	0	0	0	0	0	0	0	0	0	0	0	107603.5	157692	0	94426.5	74314	0	0	0
Methionine	186456	241218	228601	780342	714734	666360	527506	480583	1292401	700092	691507	740820	811435	766324	668958	993036	923022	951135	1026951	1320402	1130102	574696	918580	692406	1035422	926471	600915	269118	258973	547687	629680	643352	783110	816234	592186	329030	348240	415101	644714	558419	752788	599190	717711	471611	455156	993042	438186	378975	685885	834150	478316	471211	924580	346839	323071	177349
Guanine	258	10241	10951	61847	46740	35393	47788	20143	68130	63937	74120	96318	102427	63587	80027	96220	77317	40261	68660	110555	38323	71318	179975	91551	127835	101379	90162	7008	8031	22637	48127	55486	31058	59803	30479	53012	60825	13847	27828	86289	98475	76256	60960	49895	55849	36849	67231	37822	131333	98677	60645	67181	108509	10431	7474	8946
Xanthine	59549	603672	537117	4049521	4531886	4671674	4228221	3849347	6335518	4539804	6615036	3729698	9215599	5853012	5191445	9876214	7652721	8556628	7718889	14532053	10825252	3958806	3300927	3400681	5062285	8233786	4241408	733520	694373	7536267	7724146	7432117	4942871	7963651	6665931	1630135	1581699	1605166	1812041	3486510	2698808	9310251	8108893	6919075	7103463	9219830	6801022	1527130	3186503	3115962	2007964	2401624	3680979	810919	854484	35808
3-Sulfinoalanine	9007	12382	14387	4282412	2393098	2399590	3024239	1310978	3742611	1824703	3604225	4242684	3618435	3601332	5468266	9516988	5362583	5436383	6207315	7198269	2989302	1958173	3495394	2222992	5658475	6837850	3265578	11546	16801	4412410	4604038	5081085	2431505	5850240	2761939	373871	429562	351885	278968	605465	1922486	9400409	5102108	7941698	4988611	1442067	3876766	301397	1354853	1764691	1388441	1846007	5126118	11127	28518	13532
Histidine	1538036	1729684	1398713	2797016	2726487	2405926	2550869	2470576	3947427	5292438	5861042	3733400	4925038	6246880	3515515	4473096	4736376	4243773	4416701	5230593	5214752	4028681	6513618	6402105	6805547	5507832	4477190	1830470	1569805	3308554	2988003	3518726	2496075	3621574	2776445	3832602	4206655	4458681	5589076	4944760	5591334	3440407	3415231	2400949	2404539	3983345	2395786	4460239	5045018	5666722	3601406	3405984	4945725	1725562	1490496	861897
Orotic acid	58857	59801	60657	105451	79959	68015	65281	87209	105713	63384	103307	77308	107908	124734	91777	94283	58494	69187	69986	86826	93931	48425	109766	53639	110394	95876	72562	52026	59075	87956	129155	74214	92307	89557	67090	45947	61807	41707	84233	85128	82476	69552	108098	62274	68357	97156	72049	46910	69468	66816	66417	102005	94452	39165	77841	38222
Aminoadipic acid	74189	98767	60111	432149	351881	311530	321293	314326	560869	483065	580325	674226	575019	542784	663190	495577	436700	469382	373054	394178	420507	276776	710728	390499	600352	632022	381415	80287.5	95560	629881	675436	570322	656424	681281	717774	1205096	344358	258615	327345	274853	603924	602841	688563	680092	439389	673004	462324	197188	607755	721264	390834	811959	897072	128901	144007	74888
Acetylcysteine	10040	41637	10681	31318	26455	12421	16392	11304	43716	82232	34204	49338	40167	114458	83824	44141	12211	159579	40955	201149	27475	36487	41553	33238	44934	28577	26379	5796	78615	31159	23808	26936	26579	53473	128178.5	88530	57696	39293	68093	29272	51004	20094	29635	20798.5	167971	32936	50954	36337	16394	43425	16850	19446	27919	81812	9049	10680
Phenylalanine	2111202	2480217	2292826	1497339	1550910	1288345	1395317	1269148	3665145	2632394	2955273	2632012	2587177	2846656	2120185	2868262	2999686	2528273	3588046	3901992	3458548	2658733	3747442	4033873	4432556	3328522	1817713	2609408	2700369	1152377	1175449	1255136	1475348	1793874	1277053	2333026	3040268	2921978	3916397	3008073	2578009	1388389	1373045	1192858	966248	2774672	1147429	3350679	2436774	3034825	2355298	1647438	2804861	3743743	3660926	2328452
3-(2-Hydroxyphenyl)propanoic acid	70553	69995	19262	58354	65885	51980	64806	51151	25468	64660	51088	46471	84952	39505	66106	92012	89963	113415	86953	53635	80138	77068	82326	65449	41443	55584	35064	30848	44871	82272	36062	57253	57894	45585	35763	92140	30674	92775	144424	116661	88297	44769	53720	74349	49500	53831	65576	133294	36161	72284	85213	29651	41028	59334	28308	56923
Uric acid	20386611	16936371	13939192	8557306	9030469	9610758	7621921	9894678	21213335	4599707	5556540	6210858	5730678	5096397	8840411	19186505	16343130	16383272	23615937	13860330	11088578	16341365	3147729	7246640	3356082	8269950	4628762	21788964	21323006	5754041	5067406	7749296	13351525	13618302	11844350	4044067	7060501	17286854	15487528	9853093	2268453	17513289	14376295	13643034	12009578	14067321	13527768	3848866	4609882	5191084	7092036	2164697	1800905	22495115	21457604	17206988
trans-Aconitic acid	95276	154685	143876	5220132	3330972	2361890	3316889	2201049	6110600	5219952	5080920	5962248	5464143	3781876	5966102	10001666	8402477	7848153	6975954	8721808	7178682	5071580	6407797	4912632	7727900	6724142	5384225	249991	198858	4967667	5379653	5485567	5002263	5988887	4873108	5291062	4626048	4504179	4799692	4170076	5218766	5388372	5832411	4106354	3481414	5664654	4724780	4151204	3993390	5848269	3290668	2811202	5838616	367885	353490	73460
N-Acetylasparagine	36372	37213	49719	92513	126197	93193	35991	85415	77191	70027	98749	96478	67141	89927	78900	80356	52431	81977	85570	97427	88517	86240	82399	93809	118538	282308	56108	48668	40581	143472	49836	65159	93373	69929	54156	139938	52782	56908	73914	66678	73282	165360	70531	107391	83728	77376	60701	39474	87605	71694	201595	91810	86626	46815	47723	30366
N-Acetyl-L-aspartic acid	105600	88861	108054	4273458	2614855	2016717	2039985	2007197	4352649	2815365	1996513	2516677	2226459	2648187	3474366	4735830	4527244	4932655	4892324	3531912	4243863	1530748	2015412	1533951	2509198	2334922	2011396	97592	99176	2084597	2407982	2475183	1979486	2027138	2214962	1610796	3379415	2490742	3602837	982836	847242	2346617	2524313	1610421	1574656	2866398	1575631	2679266	875694	996440	773315	736796	1335222	107358	159506	45190
Citrulline	139931	85829	100597	523342	589664	493500	379519	434790	630691	600662	697864	669175	757825	676411	807634	835384	753845	806941	619229	603079	683275	532287	1427575	1225924	1243049	892425	563311	115875	90417	610937	624329	571696	559507	602014	492990	402810	409680	380536	757033	418589	1152517	508536	623818	563283	373285	666681	423466	317098	767778	1634316	431512	992615	755359	109035	106085	102969
N-Formyl-L-methionine	21870	19029	11467	68896	126466.5	92947	12257	15501	0	47767.5	125575	0	0	26009	45248.5	0	0	0	0	0	0	47609	0	33641	223556	51582	29552	17892	13860	0	0	0	0	0	0	93996	92101	77213	110396	47828	36280	310523	0	84804	71804	0	191812	33655	40971	146557	62868	33323	28073	22864	26712	21504
Caffeic acid	49166	25719	30808	64620	65198	39263	51034	35968	33773	38053	23615	68505	37209	19020	43782	25827	51147	42533	30431	24025	21605	48805	29294	58031	53789	24545	23092	23273	24917	25263	22923	34245	50318	35236	15795	112997	108822	60808	217791	68771	59356	22682	21026	28885	22350	25650	17848	44779	32234	27881	32580	36373	30201	32350	20947	33592
Tyrosine	1068882	1155640	1024926	999155	742514	662614	570201	517382	1628141	906964	900481	1467138	1468839	995006	951338	1203566	1288818	902545	1326966	1622651	1482680	831452	1142190	1169841	1251543	1467130	787791	1328205	1311131	769379	813042	824743	838646	1093078	663822	955361	818258	754092	1309581	1234846	873805	812616	898849	628005	486479	1167148	544706	744073	864192	1004015	688462	547606	1062705	1739259	1769306	1078460
3-Phosphoglyceric acid	7148	26452	27100	2128987	2755899	2308097	1543284	736810	1059230	1383214	2339134	1955423	1538566	2210834	3751245	4656642	3827353	4365526	4490392	4498358	3470708	1564892	3207379	2252949	4529260	5488639	3413593	105596	43901	5236039	5297739	4259622	3792419	5549274	5587639	365611	858447	607391	661139	2545122	2673107	6340063	5683790	5359205	5379425	2023969	1383994	959024	4400879	1030790	2834683	3190838	5700537	174663	113699	48234
N-Alpha-acetyllysine	15495	43194	41008	48862	35156	33084	51163	52736	298337	92105	80663	92169	76065	71974	96594	85835	158933	128603	126103	145914	279366	45847	66679	54387	95480	97348	49493	78515	62795	68832	65317	87013	246552	142742	239490	63507	67326	57208	293892	69168	78044	50547	89108	43096	78509	456441	128127	65223	43510	84414	46298	75031	78947	64859	62264	15740
Kynurenic acid	11955	237384	127576	8557	23413	7583	14489	18216	111845	19276	8267	116237	29370	10654	4132	9195	6586	43288	1063	1140	39316	2634	17631	12160	1724	4467	755	197041	225967	8029	10412	5523	4403	7623	4523	14187	6117	7214	27370	4485	28214	7558	7137	5183	4035	696	10947	1538	11275	27544	4360	3677	7402	274498	255887	17306
Diaminopimelic acid	7565	17187	27537	24152	28212	34117	76526	50211	91956	42673	122437	39650	117454	105842	36173	76820	86572	55181	38711	81430	69455	14553.5	76141	43808	80804	68401	47212	17701	22667	67028	77469	45006	46319	60820	53123	28515	34032	8913	42483	53970	64784	72059	45565	40333	46947	74190	59966	43099	48817	52251	24728	36221	30962	23401	40631	17196
5-Hydroxyindoleacetic acid	56931	104737	166591	22462	53161	21161	22306	54728	110598	46721	61268	57977	40995	39589	46477	62381	38922	61791	58221	85644	101118	44549	63336	54187	59564	108585	17564	50420	49326	65761	91169	60438	63162	41634	28377	71016	54776	23261	53473	61297	66493	43824	25641	17774	81839	46421	46448	15718	31306	51666	35513	29255	43915	59759	72726	66971
N-Acetyl-L-methionine	10364.5	30688	14615	102909	79810	65793	76283	37534	183100	88913	99339	103320	63312	126552	146353	194584	125773	176661	263622	482619	352135	148217	147851	100929	224246	221652	190528	20285	25653	140704	202541	159257	188227	206337	295606	118634	127094	108133	172643	202975	161550	167000	176133	128706	140460	254721	140747	53326	143577	134836	136533	107531	223283	23700	32384	11623
Gluconic acid	229317	282801	139282	1286454	944749	791265	981082	964621	2302955	1326560	1471740	1703385	1758731	1617726	1863425	1998327	1755686	1822606	1841360	1607340	2423790	1462953	2197430	1885394	2016642	1836056	1619147	291626	258895	3638493	3244888	3318374	3923179	4123821	3425783	3794005	3118860	1973409	2821403	2188694	5152070	4400368	4585223	3300795	2925209	4288082	3394352	2156381	3177260	4072450	2929690	2859817	4655595	359444	404189	267262
Phosphocreatine	0	0	0	0	150771	0	0	0	0	0	12597	0	0	23174	17939	0	0	0	0	236929	0	337952	104553	125749	168691	18584	60795	0	0	0	0	0	0	0	0	79749	73027	0	0	112454	46395	0	0	0	0	0	0	17309	60723	0	125083	36561	15281	0	0	0
Pantothenic acid	79870	87404	122168	1661639	1304774	1109388	872071	865324	2223982	1646884	1973894	2327939	2650514	2239424	3039889	2934588	2541868	3393020	2760855	3045753	2836036	4676438	6003189	4407826	8356389	6286387	6197276	52037	54428	3442792	4182709	3076097	3212139	2836639	3755328	3063314	4346280	3577892	2961528	3638796	3974727	2288444	2641976	1977935	1624380	3092700	1169544	3333453	4123605	4496306	3923846	3415357	5976521	62684	74381	74506
Myristic acid	66298430	67515380	111408179	26883245	36824387	45722117	47859898	54428792	69986322	86077895	49377340	48131417	84751484	62649792	50609191	56541286	33839361	34056255	52255687	79939882	41222686	37598630	44299281	48748210	40896101	41738395	16841658	72811566	78690998	29432318	28379887	19406716	24973271	26681139	28952213	31078144	30616023	35121636	25056591	62550006	42198463	63505514	61896411	37613646	52805094	46440224	57267370	69710782	69279016	78702515	56044657	55011540	57868562	86175182	103858692	83182282
Ribose 5-phosphate	14861	129156	87485.5	7117957	6246654	5073740	6233239	4767699	10088994	8069577	9639593	10271163	10416159	8597377	10492952	12754816	10476277	13734038	12380403	16771687	14862780	6254701	17530194	7897635	14388686	13040117	10779696	24335	21878	9582051	11073586	10407777	9371180	9433502	9712617	3347828	3752123	3105298	3962519	6064407	10823391	11712584	11770120	9388873	7844983	9123991	7366175	4111861	12355565	12090441	8091636	9180433	11388971	42419	34260	47716
Cystine	98989	77312	21815	21679	11272	68623	97575	22903	23906	96418	89436	56588	88297	121896	73584	31983	29978	51146	49032	44933	49320	218348	23836	169108	88846	131854	42443	96676	96388	14392	0	32367	17968	32106	31707	646538	264019	380769	107208	418316	106466	45158	45438	11266	31340	35378	33243	278228	130790	208094	374412	100177	165275	121433	98448	161345
Uridine	513598	334817	317214	1483258	1110556	849697	1268195	735801	1556839	2290466	2243752	2623988	3415107	3130452	2337878	3561499	2852250	3598196	3206716	3161245	3362002	2595508	8265524	3476235	7624925	4352771	5534725	455950	461152	2876125	3475963	2722436	1481470	2221314	1492594	2360552	2471239	1676384	1734701	2589191	5731053	2277048	2272365	1443051	1310135	2757931	1328883	2010416	3234325	4511498	1956955	1892883	4528016	564550	517719	539802
Palmitoleic acid	328526017	527757076	522256840	153815175	194455689	305898801	204628991	325092786	457997244	563381613	296686219	329203165	505168799	376227944	298542896	414742395	233884455	241959645	357213334	609839377	325589691	266833238	380243154	335426324	335773974	277150072	187630857	368114747	386361589	148109653	174670482	117180325	188028047	215082918	193986284	248837706	218462805	182486848	160917028	320992309	297691430	269300801	261164006	144052947	259753265	272155307	282325867	318150839	478824214	437183562	262891089	338542278	408309955	496061590	496265268	399101122
Gamma-Linolenic acid	133648419	168607999	170859256	64807072	69154055	88913214	98173268	142068887	201949619	181738449	103402178	147562400	189441628	132433547	130653131	103839732	76408321	66080174	100299990	157723278	107224315	89040547	131037411	107420717	112400335	100649685	65632724	155423641	162570644	76929089	66307019	54179329	55066516	78464576	84689838	73645611	71661480	86532158	79455409	125616607	116669408	120594008	112790764	62938394	125157531	117874171	128953040	145721555	178898643	170986032	140055970	129484936	146837900	213938038	214753490	177505020
Linoleic acid	1417830847	2144296688	2146496605	793430272	843034353	968502438	953882368	1265166750	1792595395	1719837876	1132144390	1477716352	1694605951	1202885359	1089088191	1064543057	776026746	761384127	1024424048	1600944251	1190770889	988483616	1145990494	1054957274	1186257597	1112010156	779732308	1634548353	1867793630	687294929	844871969	725825978	617705660	960448444	914641000	851701426	908184338	1012491598	1005633261	1338511984	1460099710	1307604898	1264756324	756564412	1337031920	1158553933	1486278211	1434112302	1652111323	1647233526	1523847575	1515614277	1430813950	2201222312	2224805263	1565571121
All-trans-retinoic acid	200837	127392	115689	412323	128600	191366	199043	246085	320161	302754	240202	745404	276437	237381	287889	422491	265635	558001	267479	269554	244209	148287	326487	350311	370744	315758	248023	108142	182277	203616	168513	108637	140463	116173	187930	131064	101274	203409	630793	194254	232774	229084	239369	204446	276072	315558	300865	205172	162281	271041	197883	144229	283338	143205	133148	331538
N-Acetylneuraminic acid	47760	64238	70983	875780	634042	675053	627627	611199	1231325	749617	738954	756728	686565	614601	591759	1240283	1288809	1275264	1673871	1322001	1242327	433250	948909	555040	573964	1093233	454672	100679	112010	1323100	1337088	1373237	1489910	1285396	1519572	331778	341709	333552	437654	378758	676252	1181154	1204076	1054879	1015806	1280198	1000653	319857	575596	612890	422165	533262	586624	120520	103039	49338
Arachidic acid	69704	48285	64251	77501	171544	105314	98838	117941	117663	100552	116839	131316	123360	114255	135931	153785	96949	149599	119891	92544	145521	144413	133222	96492	121171	118788	85054	75006	52776	118903	38752	46717	142706	66676	45760	79852	97183	116257	123718	120169	55447	38350	53157	124139	73885	60447	152393	115173	66375	107237	122376	125345	123328	112357	94579	91028
Cytidine monophosphate	0	0	0	3303231	1216805	739581	1145994	993348	1590785	2810551	1464419	2538931	1921887	1545886	2924205	4293191	3359840	4228374	2208680	2068876	3016213	2507071	4237861	1552488	4022883	2678192	2694504	0	0	4492692	5983666	4043813	2655492	3181628	3600238	1209543	1709647	2227364	2170128	452010	2445281	2821515	2842738	2634271	1782531	2855237	2045059	1429203	825069	2587884	902327	889934	2248908	101109.5	0	0
Uridine 5-monophosphate	31383	0	0	9245263	3551080	2242999	3337677	4170266	5320159	4531456	3660966	5532014	3003000	3861043	6840298	7425253	12000889	13867747	5253959	3662407	10761503	4813492	8074446	3952987	6265865	4341711	5395271	34708	13625	16229432	18627974	13670575	11855677	10257082	11709579	4121461	5833394	11051320	12021519	1089063	7565274	6067547	8536876	4872535	5912213	10701615	5411635	6348304	1532018	7488451	1811941	2073202	9041800	77871	12279	17202
Docosahexaenoic acid	90127784	238719361	235714220	351186823	390772599	450291375	389042632	345646339	1816025034	580736692	396476595	457967378	524162902	487701930	418842889	559236143	367553044	352920137	457225766	786774028	591021035	501327495	429921342	413229776	508653131	306883553	322820223	218981512	230818484	312190980	407154392	326953952	278364674	340540209	381881619	372305376	361010831	399205219	424657000	499042360	469883728	360418609	297478533	316061593	430474883	337343650	445381186	380297059	478179209	496962048	428458950	501841259	529597408	263411921	257551120	100823906
Cyclic AMP	0	0	0	57419	33321	23027	34043	27879	49490	22219	34233	36099	34882	23611.5	60346	79246	70717	98496	53441	50023	65075	53549	56132	25814	107609	58536	39819	0	0	41074	80296	51274	71728	44091	38373	0	0	0	0	9971	31395	27990.5	33477	28520	46374	45839	42431	0	10603	38199	15170	26003.5	48566	0	0	0
Inosinic acid	0	32328	11635	12966455	11598418	10441010	6666497	6661971	9700631	13241604	12000416	11799992	8528199	15144909	15306914	16316551	10410625	23937041	13117398	13055012	12382737	10565714	22744388	9336877	17140887	12136774	16082759	123715	40325	31431389	49484091	24122715	13111310	20319716	25864910	6904793	7891298	8220883	6574322	1075290	13156279	18745210	24740552	12113239	19282416	21921995	14135496	4968819	5390496	13089164	7699559	5785230	15104814	157814	63148	6106
Cortisol	122257	81747	67399	72401	91097	107563	111577	76488	62359	0	0	21603	6959	0	0	28597	46434	66107	5300	0	57460	32025	12067.5	41480	0	2301	0	86746	105535	11925.5	13465	1288	4044	0	0	20108	34953	25766	23451	24862	17946	0	0	0	346	0	0	0	0	0	0	0	0	129736	89254	149646
Guanosine monophosphate	0	0	0	11539941	6505020	5659082	5592023	7643777	9616462	7898533	5081179	7108521	3932596	4222053	8163807	10847508	14420542	13646587	8104189	7206315	14235734	3941612	4617104	3141864	4788797	5616774	3738842	20567	11751	15010412	16858050	16719938	18599708	14445057	18275962	2997121	3424693	6162745	7955074	733981	4540635	12416483	15981510	9177116	13096426	19827608	10751284	5303068	1407760	6427283	2026303	3328163	7436085	71257	26290	6509
S-Adenosylhomocysteine	0	0	0	214594	262103	188192	388170	257750	295612	158594	144557	218043	476033	231060	221811	506244	304816	410248	321246	411993	316220	212596	312089	187066	471706	266422	258449	0	0	231584	262440	248160	224042	211412	201285	66919	84807	65334	80782	108440	170206	370237	330904	165898	282427	344322	353673	73328	134163	166053	106469	114435	181944	0	0	0
CDP	0	0	0	197189	186345	207047	164127	55300	254685	256271	330860	252397	299885	405024	392253	381394	355207	488555	340269	255325	275408	494220	552228	557416	561192	563284	433905	0	0	270452	436251	290246	225063	281366	263933	365477	435507	255183	266975	391039	520890	438841	311285	338530	220818	174941	215479	302567	371989	396380	242070	376481	440886	27881.5	0	0
Glycocholic acid	43045	30943	0	0	0	0	0	0	0	0	0	66835.5	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	34563.5	0	0	0	0	0	0	0	0	0	0	0	22917.5	0	0	0	33458	0	0	0	0	0	0	0	0	0	0	41643	57805
Cytidine triphosphate	0	0	0	51282	93152	121360	46549	12456	37959	39950	147143	65653	156072	221849	150398	128054	87724	141007	126578	85579	55154	233426	435928	413734	465188	325550	210470	0	0	40341	110859	44017	17518	33487	13953	94401	196784	48259	32501	525352	440773	187280	82984	103188	87146	14573.5	68289	82249	369442	200273	253997	282867	243215	0	0	0
Uridine triphosphate	0	0	0	259564	369953	317371	210547	71610	129291	166661	421547	314304	546293	764400	452409	359349	225051	429741	391876	307732	225344	699694	981201	1081881	1061485	620155	618236	0	0	201338	390926	211158	125688	182295	138864	221038	611495	100390.5	19689	1034036	806719	589664	309860	349734	293031	114037	189085	175139	1063268	498781	490703	707245	623834	0	0	0
ADP-glucose	0	0	0	528108	330042	292082	301825	304899	566138	449311	540843	519973	543622	476334	672180	685805	598499	619371	599979	656660	554879	405112	689271	479553	715502	751039	470421	20149	10204	394184	486020	461481	504867	441694	527331	184407	266006	250723	289912	259598	386837	499874	581651	393612	342295	565457	401815	242446	463522	483714	288906	432053	560905	34831	26660.5	951
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	chemical_ID	InChiKey	mz	time	MSIcategory	Adduct
Pyruvic acid	HMDB00243	InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N	87.00868341	22.2867513	1	M-H
Hydroxypyruvic acid	HMDB01352	InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N	103.0036478	17.92059079	1	M-H
Serine	HMDB00187	InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N	104.0350827	25.1196823	1	M-H
Pyrrole-2-carboxylic acid	HMDB04230	InChIKey=WRHZVMBBRYBTKZ-UHFFFAOYSA-N	110.0246351	28.66685998	1	M-H
Uracil	HMDB00300	InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N	111.0200239	23.98824509	1	M-H
Creatinine	HMDB00562	InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N	112.0516234	23.01390141	1	M-H
Proline	HMDB00162	InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N	114.0559646	24.34661331	1	M-H
Imidazoleacetic acid	HMDB02024	PRJKNHOMHKJCEJ-UHFFFAOYSA-N	125.0355115	27.55304936	1	M-H
Aspartic acid	HMDB06483	InChIKey=CKLJMWTZIZZHCS-UWTATZPHSA-N	132.0302244	20.12511172	1	M-H
Adenine	HMDB00034	InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N	134.0471971	25.83996713	1	M-H
Hypoxanthine	HMDB00157	InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N	135.0303546	19.49496029	1	M-H
5-Hydroxymethyluracil	HMDB00469	InChIKey=JDBGXEHEIRGOBU-UHFFFAOYSA-N	141.0304334	29.0113755	1	M-H
Glutamine	HMDB00641	InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N	145.0618737	23.13349114	1	M-H
Lysine	HMDB00182	InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N	145.0981219	39.03324273	1	M-H
Citramalic acid	HMDB00426	InChIKey=XFTRTWQBIOMVPK-UHFFFAOYSA-N	147.0299193	19.90602152	1	M-H
trans-Cinnamic acid	HMDB00930	InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N	147.04517	24.08415378	1	M-H
Mevalonic acid	HMDB00227	InChIKey=KJTLQQUUPVSXIM-UHFFFAOYSA-N	147.0661333	21.21389695	1	M-H
Methionine	HMDB00696	InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N	148.0438239	24.33943051	1	M-H
Guanine	HMDB00132	InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N	150.0421308	23.34432556	1	M-H
Xanthine	HMDB00292	InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N	151.026187	22.86247585	1	M-H
3-Sulfinoalanine	HMDB00996	InChIKey=WVMUCBHSEHBMKA-REOHCLBHSA-N	152.002334	20.34378122	1	M-H
Histidine	HMDB00177	InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N	154.0622515	24.8599702	1	M-H
Orotic acid	HMDB00226	InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N	155.0098145	17.91641899	1	M-H
Aminoadipic acid	HMDB00510	InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N	160.0615976	18.87820565	1	M-H
Acetylcysteine	HMDB01890	InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N	162.023078	20.26936504	1	M-H
Phenylalanine	HMDB00159	InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N	164.0717557	25.09884202	1	M-H
3-(2-Hydroxyphenyl)propanoic acid	HMDB33752	InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-N	165.0557103	19.65497216	1	M-H
Uric acid	HMDB00289	InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N	167.0211105	20.70690242	1	M-H
trans-Aconitic acid	HMDB00958	InChIKey=GTZCVFVGUGFEME-HNQUOIGGSA-N	173.0091982	19.1172049	1	M-H
N-Acetylasparagine	HMDB06028	InChIKey=HXFOXFJUNFFYMO-BYPYZUCNSA-N	173.0571199	19.42912222	1	M-H
N-Acetyl-L-aspartic acid	HMDB00812	InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N	174.0410362	17.50135129	1	M-H
Citrulline	HMDB00904	InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N	174.0884725	21.27342309	1	M-H
N-Formyl-L-methionine	HMDB01015	InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N	176.0387117	19.43994964	1	M-H
Caffeic acid	HMDB01964	InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N	179.0350521	16.48679564	1	M-H
Tyrosine	HMDB00158	InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N	180.0667818	23.05242462	1	M-H
3-Phosphoglyceric acid	HMDB00807	InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N	184.9858098	19.76590785	1	M-H
N-Alpha-acetyllysine	HMDB00446	InChIKey=VEYYWZRYIYDQJM-UHFFFAOYSA-N	187.1089939	21.82645333	1	M-H
Kynurenic acid	HMDB00715	InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N	188.0353399	24.11564933	1	M-H
Diaminopimelic acid	HMDB01370	InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N	189.0884605	19.02214471	1	M-H
5-Hydroxyindoleacetic acid	HMDB00763	InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N	190.0510346	20.90004258	1	M-H
N-Acetyl-L-methionine	HMDB11745	InChIKey=XUYPXLNMDZIRQH-UHFFFAOYSA-N	190.0545739	20.13292031	1	M-H
Gluconic acid	HMDB00625	InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N	195.0512203	19.09156193	1	M-H
Phosphocreatine	HMDB01511	InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N	210.0288938	16.87749254	1	M-H
Pantothenic acid	HMDB00210	InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N	218.1039045	19.57109136	1	M-H
Myristic acid	HMDB00806	InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N	227.2017353	229.978281	1	M-H
Ribose 5-phosphate	HMDB01548	InChIKey=KTVPXOYAKDPRHY-SOOFDHNKSA-N	229.0123881	18.66095452	1	M-H
Cystine	HMDB00192	InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N	239.015213	30.18744938	1	M-H
Uridine	HMDB00296	InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N	243.0628724	23.15794811	1	M-H
Palmitoleic acid	HMDB03229	InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N	253.2177762	242.4898518	1	M-H
Gamma-Linolenic acid	HMDB03073	InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N	277.2176931	230.5399221	1	M-H
Linoleic acid	HMDB00673	InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N	279.2336077	250.5747376	1	M-H
All-trans-retinoic acid	HMDB01852	InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N	299.2018138	211.5597601	1	M-H
N-Acetylneuraminic acid	HMDB00230	InChIKey=SQVRNKJHWKZAKO-PFQGKNLYSA-N	308.0995855	18.45405133	1	M-H
Arachidic acid	HMDB02212	InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N	311.2959292	282.3223733	1	M-H
Cytidine monophosphate	HMDB00095	InChIKey=IERHLVCPSMICTF-XVFCMESISA-N	322.0453852	18.22393546	1	M-H
Uridine 5-monophosphate	HMDB00288	InChIKey=DJJCXFVJDGTHFX-XVFCMESISA-N	323.0293431	18.72112466	1	M-H
Docosahexaenoic acid	HMDB02183	InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N	327.23374	238.0074406	1	M-H
Cyclic AMP	HMDB00058	InChIKey=IVOMOUWHDPKRLL-KQYNXXCUSA-N	328.0461394	19.61351243	1	M-H
Inosinic acid	HMDB00175	InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N	347.0405443	18.27195293	1	M-H
Cortisol	HMDB00063	InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N	361.2022154	41.09806546	1	M-H
Guanosine monophosphate	HMDB01397	InChIKey=RQFCJASXJCIDSX-UUOKFMHZSA-N	362.0519169	18.21883507	1	M-H
S-Adenosylhomocysteine	HMDB00939	InChIKey=ZJUKTBDSGOFHSH-WFMPWKQPSA-N	383.1156337	20.54182544	1	M-H
CDP	HMDB01546	InChIKey=ZWIADYZPOWUWEW-XVFCMESISA-N	402.0120661	18.27452365	1	M-H
Glycocholic acid	HMDB00138	InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N	464.301593	21.43263004	1	M-H
Cytidine triphosphate	HMDB00082	InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N	481.9785448	17.08894805	1	M-H
Uridine triphosphate	HMDB00285	InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-N	482.9623794	17.43193655	1	M-H
ADP-glucose	HMDB06557	InChIKey=WFPZSXYXPSUOPY-ROYWQJLOSA-N	588.0760825	16.60860424	1	M-H
METABOLITES_END
#END