#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