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