#METABOLOMICS WORKBENCH michaelsa93_20170628_124602 DATATRACK_ID:1105 STUDY_ID:ST000659 ANALYSIS_ID:AN001005 PROJECT_ID:PR000463 VERSION 1 CREATED_ON June 29, 2017, 11:33 am #PROJECT PR:PROJECT_TITLE Changes in metabolites and lipid mediators associated with supervised exercise PR:PROJECT_TITLE training for peripheral artery disease PR:PROJECT_SUMMARY Peripheral artery disease (PAD) is a leading cause of cardiovascular related PR:PROJECT_SUMMARY morbidity and mortality, affecting over 8.5 million men and women in the United PR:PROJECT_SUMMARY States and greater than 200 million individuals worldwide. The mainstay of PR:PROJECT_SUMMARY treatment to improve lower limb symptoms is supervised walking therapy, which PR:PROJECT_SUMMARY does not affect plaque morphology or alter conduit artery blood flow, but rather PR:PROJECT_SUMMARY ameliorates endothelial dysfunction, enhances skeletal muscle metabolism and PR:PROJECT_SUMMARY mitochondrial function, and suppresses inflammatory activation. In this pilot PR:PROJECT_SUMMARY feasibility project we will employ metabolic and lipidomic techniques to measure PR:PROJECT_SUMMARY the effects of supervised exercise therapy on primary metabolism, complex PR:PROJECT_SUMMARY lipids, and lipid mediators, and correlate these effects with individual, PR:PROJECT_SUMMARY subject-level measures of the response to exercise therapy among subjects with PR:PROJECT_SUMMARY PAD. The overarching theme of this work is to identify metabolites, complex PR:PROJECT_SUMMARY lipids, and lipid mediators that are associated with the inter-individual PR:PROJECT_SUMMARY variability in the response of subjects with PAD to supervised exercise therapy. PR:PROJECT_SUMMARY This knowledge will significantly enhance our understanding of the PR:PROJECT_SUMMARY pathophysiology of lower extremity symptoms in PAD, as well as the manner in PR:PROJECT_SUMMARY which supervised exercise therapy improves walking intolerance. It will identify PR:PROJECT_SUMMARY novel therapeutic targets and pathways for pharmacologic manipulation in the PR:PROJECT_SUMMARY treatment of PAD. Aside from having the potential to generate multiple PR:PROJECT_SUMMARY high-impact publications, it will serve as the basis for a planned NIH R01 PR:PROJECT_SUMMARY submission by the PI at the conclusion of the award period. PR:INSTITUTE University of Pennsylvania PR:DEPARTMENT Surgery, Perelman School of Medicine PR:LAST_NAME Scott PR:FIRST_NAME Damrauer PR:ADDRESS 3400 Spruce Street, 4 Silverstein Philadelphia, PA 19104 PR:EMAIL Scott.Damrauer@uphs.upenn.edu PR:PHONE 215-615-1698 #STUDY ST:STUDY_TITLE Changes in metabolites and lipid mediators associated with supervised exercise ST:STUDY_TITLE training for peripheral ST:STUDY_TYPE Timecourse ST:STUDY_SUMMARY Peripheral artery disease (PAD) is a leading cause of cardiovascular related ST:STUDY_SUMMARY morbidity and mortality, affecting over 8.5 million men and women in the United ST:STUDY_SUMMARY States and greater than 200 million individuals worldwide. The mainstay of ST:STUDY_SUMMARY treatment to improve lower limb symptoms is supervised walking therapy, which ST:STUDY_SUMMARY does not affect plaque morphology or alter conduit artery blood flow, but rather ST:STUDY_SUMMARY ameliorates endothelial dysfunction, enhances skeletal muscle metabolism and ST:STUDY_SUMMARY mitochondrial function, and suppresses inflammatory activation. In this pilot ST:STUDY_SUMMARY feasibility project we will employ metabolic and lipidomic techniques to measure ST:STUDY_SUMMARY the effects of supervised exercise therapy on primary metabolism, complex ST:STUDY_SUMMARY lipids, and lipid mediators, and correlate these effects with individual, ST:STUDY_SUMMARY subject-level measures of the response to exercise therapy among subjects with ST:STUDY_SUMMARY PAD. The overarching theme of this work is to identify metabolites, complex ST:STUDY_SUMMARY lipids, and lipid mediators that are associated with the inter-individual ST:STUDY_SUMMARY variability in the response of subjects with PAD to supervised exercise therapy. ST:STUDY_SUMMARY This knowledge will significantly enhance our understanding of the ST:STUDY_SUMMARY pathophysiology of lower extremity symptoms in PAD, as well as the manner in ST:STUDY_SUMMARY which supervised exercise therapy improves walking intolerance. It will identify ST:STUDY_SUMMARY novel therapeutic targets and pathways for pharmacologic manipulation in the ST:STUDY_SUMMARY treatment of PAD. Aside from having the potential to generate multiple ST:STUDY_SUMMARY high-impact publications, it will serve as the basis for a planned NIH R01 ST:STUDY_SUMMARY submission by the PI at the conclusion of the award period. ST:INSTITUTE USDA ST:DEPARTMENT Obesity and metabolism research unit ST:LAST_NAME Newman ST:FIRST_NAME John ST:ADDRESS 430 West Health Sciences Dr. Davis, Ca, 95616 ST:EMAIL john.newman@ars.usda.gov ST:PHONE (530) 752-1009 ST:STUDY_COMMENTS Fatty acids measured but not against a calibration curve. Therefore values are ST:STUDY_COMMENTS expressed as a relative abundance of the entire samples set such that the sum of ST:STUDY_COMMENTS all subjects eguals 100%. #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male SU:SUBJECT_COMMENTS Individuals with peripheral arterial disease, as defined by ankle brachial SU:SUBJECT_COMMENTS indices ≥0.4 and ≤0.8 and the presence of classic claudication symptoms #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - P1 A01 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 B01 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 C01 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 D01 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 E01 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 F01 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 G01 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 H01 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 A02 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 B02 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 C02 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 D02 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 E02 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 F02 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 G02 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 H02 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 A03 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 B03 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 C03 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 D03 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 H03 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 A04 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 B04 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 C04 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 D04 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 E04 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 F04 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 G04 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 H04 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 A05 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 B05 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 C05 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 D05 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 E05 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 F05 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 G05 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 H05 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 A06 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 B06 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 C06 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 G06 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 H06 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 A07 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 B07 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 C07 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 D07 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 E07 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 F07 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 G07 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 H07 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 A08 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 B08 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 C08 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 D08 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 E08 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 F08 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 G08 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 H08 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 A09 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 B09 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 F09 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 G09 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 H09 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 A10 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 B10 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 C10 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 D10 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 E10 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 F10 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 G10 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 H10 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 A11 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 B11 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 C11 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 D11 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 E11 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 F11 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 G11 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 H11 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 A12 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 E12 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 F12 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P1 G12 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P1 H12 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 A01 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 B01 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 C01 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 D01 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E01 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 F01 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 G01 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 H01 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 A02 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 B02 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 C02 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 D02 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 E02 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 F02 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 G02 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 H02 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 D03 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E03 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 F03 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 G03 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 H03 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 A04 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 B04 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 C04 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 D04 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E04 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 F04 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 G04 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 A05 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 B05 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 C05 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 D05 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E05 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 F05 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 G05 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 C06 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 D06 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E06 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 F06 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 G06 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 H06 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 A07 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 B07 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 C07 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 D07 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E07 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 F07 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 G07 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 H07 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 A08 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 B08 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 C08 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 D08 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E08 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 F08 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 B09 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 C09 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 D09 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E09 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 F09 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 G09 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 H09 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 A10 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 B10 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 C10 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 D10 Visit:v2 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 E10 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 F10 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 G10 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 H10 Visit:v2 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 A11 Visit:v3 | Blood Draw:A SUBJECT_SAMPLE_FACTORS - P2 B11 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 C11 Visit:v3 | Blood Draw:B SUBJECT_SAMPLE_FACTORS - P2 D11 Visit:v2 | Blood Draw:A #COLLECTION CO:COLLECTION_SUMMARY Blood was drawn form the subject at the baseline (Visit 2 (V2)) before (B) and CO:COLLECTION_SUMMARY after (A) the treadmill exercise test. Further, blood was collected after 12 CO:COLLECTION_SUMMARY weeks of supervised walking therapy (Visit 3 (V3)), before (B) and after (A) the CO:COLLECTION_SUMMARY treadmill exercise test. CO:SAMPLE_TYPE Plasma #TREATMENT TR:TREATMENT_SUMMARY Subjects with peripheral arterial disease, as defined by ankle brachial indices TR:TREATMENT_SUMMARY ≥0.4 and ≤0.8 and the presence of classic claudication symptom were TR:TREATMENT_SUMMARY subjected to the treadmill exercise test. Further, they underwent 12 weeks of TR:TREATMENT_SUMMARY supervised walking therapy and subjected to the treadmill exercise test again. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Lipid mediator extraction and quantification: Oxylipins, endocannabinoids, and SP:SAMPLEPREP_SUMMARY fatty acids were isolated from plasma using Ostro Sample Preparation Plates SP:SAMPLEPREP_SUMMARY (Waters; Milford, MA) in the presence of BHT/EDTA and quantified by UPLC-MS/MS SP:SAMPLEPREP_SUMMARY using internal standard methods. Briefly, in the Ostro Plate well, 100µl plasma SP:SAMPLEPREP_SUMMARY aliquots were mixed with 5µl of BHT/EDTA (1:1 v/v MeOH/water) and 5µl methanol SP:SAMPLEPREP_SUMMARY containing a suite of deuterated surrogates. The samples were then mixed with SP:SAMPLEPREP_SUMMARY 300µL of acetonitrile with 1% formic acid and eluted with 15 mmHg vacuum for 10 SP:SAMPLEPREP_SUMMARY min into 200µL glass inserts containing 10µl of 20% glycerol in methanol. SP:SAMPLEPREP_SUMMARY Solvent was removed by vacuum centrifugation and the glycerol plug was stored at SP:SAMPLEPREP_SUMMARY -80Co until analysis. Prior acquisition, samples were reconstituted in 100µl of SP:SAMPLEPREP_SUMMARY 1:1 methanol:acetonitrile containing 100nM of 1-cyclohexyl ureido, 3-dodecanoic SP:SAMPLEPREP_SUMMARY acid (CUDA) and 1-phenyl ureido, 3-hexadecanoic acid (PUHA). Residues within SP:SAMPLEPREP_SUMMARY extracts were separated on a 2.1 x 150mm 0.17µm BEH column (Waters) and SP:SAMPLEPREP_SUMMARY detected by electrospray ionization with multi reaction monitoring on a API 6500 SP:SAMPLEPREP_SUMMARY QTRAP (Sciex; Redwood City, CA) and quantified against 7-9 point calibration SP:SAMPLEPREP_SUMMARY curves of authentic standards using modifications of previously reported methods SP:SAMPLEPREP_SUMMARY (Grapov, D., et al. 2012. PLoS One 7: e48852.; doi: SP:SAMPLEPREP_SUMMARY 10.1371/journal.pone.0048852). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH C18 (100 x 2mm, 1.7um) CH:FLOW_GRADIENT See protocol/methods file CH:FLOW_RATE 0.25 uL CH:COLUMN_TEMPERATURE 60 °C CH:METHODS_FILENAME 2017_6500_OxyEndo_Analysis_protocol.pdf CH:SOLVENT_A 0.1% acetic acid CH:SOLVENT_B 90% ACN / 10% IPA CH:INTERNAL_STANDARD See protocol/methods file CH:RETENTION_TIME See protocol/methods file CH:SAMPLE_INJECTION 5 µL CH:ANALYTICAL_TIME 20 min CH:WEAK_WASH_SOLVENT_NAME 20% methanol, 10% isopropanol CH:WEAK_WASH_VOLUME 600 µL CH:STRONG_WASH_SOLVENT_NAME 50:50 Acetonitrile:Methanol CH:STRONG_WASH_VOLUME 600 µL #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Newman AN:OPERATOR_NAME Kamil Borkowski AN:SOFTWARE_VERSION AB Sciex MultiQuant version 3.0.1 #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Endocannabinoid Analysis #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Concentration pmol/g MS_METABOLITE_DATA_START Samples P1 A01 P1 B01 P1 C01 P1 D01 P1 E01 P1 F01 P1 G01 P1 H01 P1 A02 P1 B02 P1 C02 P1 D02 P1 E02 P1 F02 P1 G02 P1 H02 P1 A03 P1 B03 P1 C03 P1 D03 P1 H03 P1 A04 P1 B04 P1 C04 P1 D04 P1 E04 P1 F04 P1 G04 P1 H04 P1 A05 P1 B05 P1 C05 P1 D05 P1 E05 P1 F05 P1 G05 P1 H05 P1 A06 P1 B06 P1 C06 P1 G06 P1 H06 P1 A07 P1 B07 P1 C07 P1 D07 P1 E07 P1 F07 P1 G07 P1 H07 P1 A08 P1 B08 P1 C08 P1 D08 P1 E08 P1 F08 P1 G08 P1 H08 P1 A09 P1 B09 P1 F09 P1 G09 P1 H09 P1 A10 P1 B10 P1 C10 P1 D10 P1 E10 P1 F10 P1 G10 P1 H10 P1 A11 P1 B11 P1 C11 P1 D11 P1 E11 P1 F11 P1 G11 P1 H11 P1 A12 P1 E12 P1 F12 P1 G12 P1 H12 P2 A01 P2 B01 P2 C01 P2 D01 P2 E01 P2 F01 P2 G01 P2 H01 P2 A02 P2 B02 P2 C02 P2 D02 P2 E02 P2 F02 P2 G02 P2 H02 P2 D03 P2 E03 P2 F03 P2 G03 P2 H03 P2 A04 P2 B04 P2 C04 P2 D04 P2 E04 P2 F04 P2 G04 P2 A05 P2 B05 P2 C05 P2 D05 P2 E05 P2 F05 P2 G05 P2 C06 P2 D06 P2 E06 P2 F06 P2 G06 P2 H06 P2 A07 P2 B07 P2 C07 P2 D07 P2 E07 P2 F07 P2 G07 P2 H07 P2 A08 P2 B08 P2 C08 P2 D08 P2 E08 Factors Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:A Visit:v2 | Blood Draw:B Visit:v3 | Blood Draw:B Visit:v2 | Blood Draw:A Visit:v3 | Blood Draw:B Visit:v3 | Blood Draw:A LEA 2 2.06 2.05 2.22 1.67 1.68 1.88 2.56 1.78 1.71 2.41 1.37 3.32 2.82 2.49 1.9 1.07 1.75 2.79 3.34 4.34 3.73 3.25 1.06 3.75 2.96 3.41 2.14 1.91 1.31 2.01 1.36 1.03 2.81 3.86 1.83 1.58 1.64 1.7 2.07 1.34 3.18 1.46 1.93 2.08 2.84 3.15 1.28 3.86 1.82 2.54 1.32 2.59 1.71 2.63 1.99 1.67 2.07 0.905 5.1 1.58 2.8 1.81 1.85 3.68 1.57 1.26 1.45 2.24 1.71 3.05 1.54 3.13 2.56 2.57 1.28 3.05 2.21 2.6 3.7 1.62 2.71 1.18 2.18 2.67 2.05 1.39 2.04 2.62 1.29 1.84 2.29 3.24 2.77 1.26 3.24 2.15 1.91 2.18 1.72 1.91 1.61 2.12 1.26 2.12 1.18 2.1 1.77 3 1.7 1.12 1.76 1.87 1.83 2.38 2 2.23 2.09 2.02 1.76 2.35 1.78 1.23 2.16 1.28 4.17 2.84 1.32 1.25 4.8 2.71 2.01 1.12 2.41 2.32 1.3 1.38 1.72 aLEA 0.129 0.0885 0.101 0.0607 0.0701 0.0614 0.0787 0.0919 0.0664 0.0677 0.118 0.0509 0.183 0.101 0.125 0.0833 0.0518 0.0552 0.0809 0.176 0.244 0.163 0.171 0.0281 0.138 0.135 0.156 0.119 0.0631 0.0576 0.0634 0.0452 0.0129 0.135 0.204 0.101 0.049 0.0618 0.0565 0.0749 0.0524 0.131 0.0978 0.0926 0.104 0.122 0.2 0.0658 0.146 0.0699 0.114 0.0539 0.16 0.0891 0.107 0.0791 0.0469 0.0618 0.0312 0.253 0.0591 0.121 0.0617 0.104 0.161 0.0784 0.0491 0.0637 0.0912 0.0638 0.172 0.0738 0.182 0.116 0.078 0.073 0.0806 0.0612 0.0903 0.151 0.0577 0.138 0.0498 0.0331 0.18 0.0907 0.0685 0.0854 0.113 0.0678 0.0516 0.0677 0.103 0.0988 0.0474 0.131 0.0774 0.0798 0.095 0.0502 0.061 0.058 0.11 0.0381 0.0804 0.0537 0.0725 0.0765 0.0953 0.0504 0.0601 0.0588 0.0796 0.0909 0.106 0.0698 0.0734 0.0767 0.109 0.103 0.141 0.0947 0.0382 0.103 0.0509 0.222 0.24 0.0984 0.0412 0.215 0.109 0.0908 0.051 0.107 0.125 0.0644 0.0567 0.129 DGLEA 0.271 0.222 0.256 0.249 0.156 0.161 0.13 0.271 0.249 0.136 0.234 0.155 0.217 0.238 0.226 0.171 0.0782 0.165 0.242 0.233 0.305 0.376 0.241 0.23 0.304 0.362 0.241 0.213 0.156 0.156 0.289 0.152 0.181 0.192 0.256 0.157 0.198 0.141 0.158 0.144 0.122 0.283 0.194 0.256 0.286 0.32 0.22 0.118 0.257 0.253 0.171 0.121 0.191 0.114 0.156 0.237 0.171 0.231 0.174 0.416 0.127 0.187 0.195 0.163 0.235 0.143 0.163 0.259 0.247 0.215 0.238 0.23 0.117 0.186 0.224 0.179 0.185 0.218 0.359 0.401 0.139 0.273 0.182 0.212 0.31 0.241 0.241 0.245 0.295 0.149 0.312 0.223 0.418 0.286 0.175 0.303 0.267 0.199 0.133 0.262 0.283 0.242 0.199 0.202 0.202 0.288 0.382 0.313 0.292 0.413 0.0921 0.396 0.189 0.254 0.183 0.15 0.19 0.279 0.213 0.253 0.203 0.23 0.21 0.214 0.111 0.375 0.275 0.241 0.182 0.729 0.219 0.314 0.168 0.229 0.164 0.234 0.188 0.181 AEA 1.06 1.14 1.54 1.88 1.53 1.42 1.45 1.48 1.48 0.856 1.23 1.06 1.16 1.72 1.66 0.812 0.529 1.27 1.57 1.71 1.42 2.33 1.62 1.07 2.35 1.86 1.76 1.35 1.15 0.975 1.47 1.05 0.923 1.74 1.38 1.45 1.62 1.02 1.1 1.31 1.02 1.74 0.963 1.24 1.88 1.55 0.808 0.667 2.02 1.01 1.34 0.95 1.1 0.737 0.597 1.37 1.34 1.74 0.64 2.45 0.964 1.44 1.36 0.794 1.65 0.848 1.21 0.766 1.45 0.967 1.26 1.74 1.68 1.56 2.01 0.72 1.77 1.93 1.92 2.08 0.913 1.31 1.18 1.56 1.47 1.01 1.32 1.27 1.52 0.805 1.29 1.51 1.73 1.98 0.797 1.34 1.32 1.12 1.38 1.11 1.39 0.785 0.929 1.05 1.38 1.28 1.32 1.41 1.93 1.09 0.767 1.42 0.872 1.26 1.4 1.12 1.47 1.5 0.906 0.876 1.27 1.35 1.13 1.05 0.867 2.52 1.18 0.848 1.2 2.82 1.62 1.14 0.576 1.76 1.32 0.678 1.11 0.858 DEA 0.734 0.712 0.557 0.707 0.979 0.685 0.849 1.19 1.38 0.522 0.567 0.514 0.662 0.879 0.79 0.565 0.418 1.44 1.12 0.671 0.892 1.42 1.12 1.03 1.32 0.669 0.699 0.491 1.01 0.445 0.849 0.389 0.75 0.909 0.669 0.571 1.09 0.455 0.449 1.12 0.519 0.868 0.869 0.579 1.15 0.529 0.632 0.332 0.911 0.279 0.752 0.881 0.516 0.352 0.298 0.489 0.492 1.47 0.485 1.07 0.783 0.762 0.979 0.379 0.637 0.344 0.895 0.393 1.8 0.552 1.14 0.823 0.837 0.981 1.31 0.424 1.26 1.18 1.21 0.555 0.887 0.533 0.621 1.4 1.21 0.949 0.605 1.09 0.664 0.454 0.622 1.2 0.89 0.97 0.933 0.643 0.328 0.61 1.04 0.771 0.43 0.679 0.551 0.832 0.642 0.927 0.911 0.797 0.944 0.349 0.603 0.907 0.664 0.561 0.587 0.582 0.547 0.951 0.723 0.465 0.46 0.824 0.76 1.17 0.484 1.86 0.933 0.379 0.671 1.47 1.09 0.764 0.476 1.58 1.09 0.498 1.04 0.803 DHEA 1 0.976 1.21 1.76 0.704 0.812 0.909 1.76 0.994 0.827 1.02 0.832 1.06 0.975 0.846 0.777 0.538 0.645 1.23 0.88 0.987 1.52 1.44 0.427 1.43 1.12 1.08 0.662 0.562 0.903 0.845 0.65 0.866 1.25 1.78 0.817 1.17 1.17 0.81 0.767 1.56 1.15 0.813 1.14 0.802 1.18 1.12 0.573 1.17 1.48 1.36 0.447 0.964 0.91 0.871 0.833 0.956 1.43 0.853 2.16 0.758 1.24 1.07 1.03 1.28 1.54 0.97 1.23 0.689 1.02 0.591 2.37 0.877 0.636 1.14 0.663 0.745 1.01 0.999 1.27 0.814 1.3 0.642 0.656 1.2 0.587 2.2 0.664 1.35 0.654 0.421 0.818 0.93 0.964 0.685 1.36 0.803 1.69 1.29 0.815 1.37 0.542 0.442 0.459 2.31 0.424 1.73 1.13 1.07 1.58 0.492 1.18 0.835 0.885 1.14 0.817 1.04 1.47 0.611 0.928 0.998 1.21 0.309 0.574 0.537 1.4 0.947 0.575 1.02 1.63 1.49 1.69 0.553 0.842 1.06 1.06 0.495 0.576 NO-Gly 2 0.634 1.51 1.54 1.25 1.79 1.23 1.54 1.39 1.59 1.85 1.84 1.33 1.78 1.39 0.865 0.678 1.15 1.8 0.835 1.92 1.76 1.14 1.43 2.93 1.76 1.95 1.79 1.51 2.07 1.57 1.75 1.32 2.01 2.25 1.34 2.15 1.6 1.81 1.35 1.19 1.73 1.24 1.92 0.885 2.39 2.3 0.911 3.26 1.72 1.26 0.724 0.942 1.46 1.99 0.973 1.39 2.78 1.32 2.69 0.898 1.96 2.22 1.4 1.53 1.65 1.21 1.69 1.95 1.24 1.69 1.72 1.15 1.63 2.02 0.983 0.972 0.862 2.42 1.51 2.85 2.25 1.02 1.9 3.25 1.47 1.7 1.81 2.27 2.38 2.95 2.8 4.36 2.76 1.23 4.76 1.03 2.42 1.82 1.64 1.58 1.85 3.93 2 1.99 3.07 1.72 4.42 2.88 1.93 1.21 2.9 5.41 2.23 2.09 2.04 1.42 0.943 2.89 1.78 0.798 1.58 1.98 2.99 0.807 1.96 2.73 1.13 2.18 2.45 2.79 1.39 1.02 2.39 2.47 1.81 0.99 2.07 NA-Gly 0.888 0.275 0.545 0.593 0.349 2.71 0.376 1.09 0.47 0.476 0.65 0.647 0.501 0.463 1.17 0.334 0.693 0.788 0.864 0.395 0.866 1.49 0.884 0.958 0.469 0.44 0.57 1.37 0.847 0.639 0.566 2.6 0.506 1.48 0.795 1.08 2.16 0.391 1.79 0.784 0.281 1.56 0.494 0.355 0.424 1.75 0.435 0.658 0.431 0.274 1.79 0.516 0.337 0.286 0.28 0.42 0.228 1.71 0.456 0.916 0.445 1.89 0.848 0.437 0.765 0.579 0.613 0.389 0.663 1.47 0.795 0.29 0.512 0.274 0.71 0.658 0.247 0.735 1.1 0.326 1.98 1.52 0.509 0.729 0.675 0.588 0.237 0.385 1 0.728 0.99 0.941 1.69 0.773 0.218 1.17 0.281 0.332 0.736 0.412 0.491 0.197 0.783 0.528 0.469 0.795 1.45 2.32 0.846 0.235 0.327 0.623 0.46 0.186 0.909 0.34 0.572 0.505 0.28 0.804 0.147 0.195 0.749 0.762 0.169 0.576 0.313 0.629 0.552 0.318 0.528 0.29 0.204 1.1 0.622 0.616 0.389 0.723 2-OG 232 312 190 899 197 617 158 434 436 163 373 593 174 286 473 468 242 837 1930 194 162 310 439 273 306 643 178 678 568 752 415 493 1410 136 89.7 481 223 150 409 195 1920 206 203 313 238 1180 174 469 454 1210 181 232 340 491 192 110 520 178 807 177 201 112 785 460 80 428 641 811 331 111 1820 1220 437 183 623 525 145 338 638 676 892 270 1020 272 264 373 998 226 899 484 999 234 950 206 132 889 344 284 249 839 972 195 1300 465 1240 911 308 201 654 416 199 688 209 548 151 109 451 383 187 676 264 155 311 216 284 174 326 203 409 523 153 1010 150 266 355 407 250 500 1-OG 297 382 434 1220 528 1170 369 641 954 310 478 718 472 627 1070 507 426 1240 1960 196 222 565 828 337 437 532 196 810 1020 929 518 758 2380 194 147 861 223 221 461 387 2360 353 386 386 311 839 261 819 299 1090 245 477 313 557 348 115 672 299 936 147 273 193 942 429 94.9 588 762 928 854 146 1600 896 394 243 450 602 266 541 638 660 1080 173 1050 485 442 820 1600 482 1630 746 1060 640 1760 436 556 1080 667 687 386 1390 1280 400 1740 803 1720 1170 527 308 1700 737 367 911 274 1160 209 218 570 455 314 720 350 290 407 409 513 292 558 377 604 867 338 1190 220 489 555 887 493 859 2-LG 144 111 67.7 267 31.9 156 79 72.6 95.9 78.3 100 171 108 106 308 140 112 154 775 109 35.7 96.1 212 62.6 112 346 64.2 202 268 280 121 221 182 82.1 54.8 174 23.8 92 216 33.1 702 128 96.9 58.1 39.2 702 101 238 141 414 109 72.3 177 175 122 45.2 123 23.8 328 60.2 127 37.2 282 124 30.6 92.9 158 141 84.3 31.3 584 451 247 76.5 180 178 49.6 148 166 365 347 66.7 392 61.1 141 232 491 120 542 319 378 124 664 105 74.7 551 236 148 144 328 513 80.6 1090 161 795 221 67 39.4 375 235 145 121 171 101 64.5 88.3 182 87.5 65.9 335 100 49.1 49.5 75 134 58.2 143 119 254 102 66.3 404 55.9 139 156 259 87.8 276 1-LG 343 241 265 749 287 923 373 389 448 392 512 510 668 415 1190 302 531 1020 1690 203 271 688 1160 168 384 607 135 705 685 540 646 802 1210 188 219 622 162 238 420 371 2340 455 380 464 153 805 372 950 399 936 307 399 414 720 259 117 472 144 625 223 284 178 566 335 102 484 556 749 682 115 1790 865 648 244 425 613 164 419 641 345 1200 122 788 251 421 807 1120 611 1200 615 387 392 1150 225 432 782 477 431 318 925 794 217 1730 599 1390 524 222 116 1820 449 400 606 323 571 115 276 432 336 301 963 374 195 160 418 313 220 387 235 337 400 305 631 136 299 521 698 287 1000 2-AG 15.6 13.9 6.61 38.8 9.64 24.4 13.3 30.1 14.8 12.5 22.2 24.4 9.15 17.8 26.3 22.4 16.9 57.7 128 12.1 5.68 28 37.1 17.2 17.8 22.8 10.3 28.3 50.2 30.3 16.2 30.9 78.5 11.1 4.25 22.4 11.6 13.5 29 17.4 137 24.8 19.9 17.5 10.7 87.6 11.8 16.9 22.9 38.8 18.2 25.2 25.1 30.9 11 8.1 35 5.46 57.2 8.46 13.3 14.4 27.7 21.3 4.89 27.4 23.9 24.6 22.3 8.4 69.5 109 21.1 15.8 31.8 24.3 11.4 26.8 40.5 19.9 35.5 10.8 39.6 9.59 13.3 22.2 74.9 13.7 59.1 22.3 30.8 12.9 63 9.71 6.9 37.4 17.8 14.8 18.1 27.5 38.7 11 49.8 17.7 74.9 23.3 17 8.82 44.5 12.9 13.1 16.9 11.5 20 6.44 9.82 18.5 26.8 17.2 74.9 15.2 7.49 20.8 21.5 25.7 16 30.4 13.7 51.6 20.1 16.9 38.6 10.5 36.9 18.4 43.5 17.4 33.6 1-AG 17 18.3 10.2 55.5 18.7 64.1 16.9 48.4 29.6 30 27.7 22.5 17.1 22.2 57.5 20.7 21.3 78.2 120 12.9 13.6 45.6 57.1 17.6 23.5 20.2 8.91 25.1 63 31.3 18.1 41.1 151 12.9 7.09 29.4 13.3 30.8 23.1 28.2 137 32.9 25.6 14.9 12.7 52.4 16.2 24.2 19.9 38 15.3 35.9 21.6 28.1 11 7.61 33 12.4 48.8 6.69 11.1 13.1 35.4 16.9 6.44 20.5 21.4 34.2 39.7 7.26 71.5 52.8 15.3 14.9 21.6 21.6 12.3 36.1 34.4 16.8 49.5 7.14 28.8 15.8 27.6 43.2 91.5 30.6 101 37.6 40.4 35.4 57.4 27.9 19.5 56.3 32.2 23.2 29.2 41.4 54.6 16.6 76.5 34.4 89.1 33.3 24.4 10.9 98.7 25.4 18.8 24.4 14.5 46.2 7.79 18.9 21.3 24.5 25.4 63.4 28.7 10.8 22.5 31.8 32.7 22.6 33.9 16.1 48 42 44.9 54.8 11.5 53.1 25.1 62.7 33.2 42 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB ID InChIKey PubChem CID KEGG LEA HMDB12252 KQXDGUVSAAQARU-HZJYTTRNSA-N 5283446 aLEA HMDB13624 HBJXRRXWHSHZPU-PDBXOOCHSA-N 5283449 DGLEA HMDB13625 ULQWKETUACYZLI-QNEBEIHSSA-N 5282272 C13828 AEA HMDB04080 LGEQQWMQCRIYKG-DOFZRALJSA-N 5281969 C11695 DEA HMDB13626 FMVHVRYFQIXOAF-DOFZRALJSA-N 5282273 C13829 DHEA HMDB13627 CXWASNUDKUTFPQ-KUBAVDMBSA-N 53245830 NO-Gly HMDB13631 HPFXACZRFJDURI-KTKRTIGZSA-N 6436908 NA-Gly HMDB05096 YLEARPUNMCCKMP-DOFZRALJSA-N 5283389 2-OG HMDB11537 UPWGQKDVAURUGE-KTKRTIGZSA-N 5319879 1-OG HMDB11567 RZRNAYUHWVFMIP-QJRAZLAKSA-N 12178130 2-LG HMDB11538 IEPGNWMPIFDNSD-HZJYTTRNSA-N 5365676 1-LG HMDB11568 WECGLUPZRHILCT-GSNKCQISSA-N 6436630 2-AG HMDB04666 RCRCTBLIHCHWDZ-DOFZRALJSA-N 5282280 1-AG HMDB11578 DCPCOKIYJYGMDN-HUDVFFLJSA-N 16019980 METABOLITES_END #END