#METABOLOMICS WORKBENCH kenanazam_20171110_095600_mwtab.txt DATATRACK_ID:1264 STUDY_ID:ST000897 ANALYSIS_ID:AN001459 PROJECT_ID:PR000623 VERSION 1 CREATED_ON November 10, 2017, 10:12 am #PROJECT PR:PROJECT_TITLE Non targeted metabolomic profiling of sedentary vs. exercise trained rat hearts PR:PROJECT_TITLE +/- ischemia reperfusion injury rats PR:PROJECT_TYPE GC-MS non targeted analysis PR:PROJECT_SUMMARY Non targeted meatbolomic profiling of sedentary vs. exercise trained rat hearts PR:PROJECT_SUMMARY +/- ischemia reperfusion injury PR:INSTITUTE University of North Carolina PR:DEPARTMENT McAllister heart Institute, Department of Pathology & Laboratory Medicine PR:LABORATORY Multiple Centers PR:LAST_NAME Willis PR:FIRST_NAME Monte PR:ADDRESS 111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA PR:EMAIL monte_willis@med.unc.edu PR:PHONE 919-360-7599 PR:FUNDING_SOURCE NIH, Fondation Leducq #STUDY ST:STUDY_TITLE Untargeted metabolomics analysis of ischemia-reperfusion injured hearts ex vivo ST:STUDY_TITLE from sedentary and exercise trained rats. ST:STUDY_SUMMARY The effects of exercise on the heart and its resistance to disease are ST:STUDY_SUMMARY well-documented. Recent studies have identified exercise-induced resistance to ST:STUDY_SUMMARY arrhythmia is due to the preservation of mitochondrial membrane potential. To ST:STUDY_SUMMARY identify novel metabolic changes that occurred parallel to these mitochondrial ST:STUDY_SUMMARY alterations, we performed non-targeted metabolomics analysis on hearts from ST:STUDY_SUMMARY sedentary (Sed) and exercise- trained (Ex) rats challenged with isolated heart ST:STUDY_SUMMARY ischemia-reperfusion injury (I/R). Eight weeks old Sprague- Dawley rats were ST:STUDY_SUMMARY treadmill trained five days/week for six weeks (exercise duration and intensity ST:STUDY_SUMMARY progressively increased to 1 hour at 30 m/min up to 10.5% incline, 75-80% ST:STUDY_SUMMARY VO2mx). The recovery of pre-ischemic function for sedentary rat hearts was ST:STUDY_SUMMARY 28.8+/-5.4% (N=12) compared to exercise trained hearts which recovered ST:STUDY_SUMMARY 51.9%+/-5.7 (N=14)(p<0.001). Non-targeted GC-MS metabolomics analysis of 1) ST:STUDY_SUMMARY Sedentary rat hearts; 2) Exercise-trained rat hearts; 3) Sedentary rat hearts ST:STUDY_SUMMARY challenged with global ischemia-reperfusion (I/R) injury; and 4) ST:STUDY_SUMMARY Exercise-trained rat hearts challeged with global I/R (10/group) revealed 20 ST:STUDY_SUMMARY statistically significant metabolites between groups by ANOVA using ST:STUDY_SUMMARY Metaboanalyst (p<0.001). Enrichment analysis of these metabolites for ST:STUDY_SUMMARY pathway-associated metabolic sets indicated a >10 fold enrichment for ammonia ST:STUDY_SUMMARY recycling and protein biosynthesis (L-Glutamic acid; L-Proline; L-Histidine; ST:STUDY_SUMMARY L-Serine; L-Aspartic acid; L-Glutamine)(p<=4.05E-05, FDR=0.0024). Subsequent ST:STUDY_SUMMARY comparison of the sedentary hearts post-I/R and exercise-trained hearts post-I/R ST:STUDY_SUMMARY further identified significant differences in metabolites related to ST:STUDY_SUMMARY Aminoacyl-tRNA biosynthesis and nitrogen metabolism (4) (p<=1.24E-05, ST:STUDY_SUMMARY FDR<=5.07E-4). These studies shed light on novel mechanisms in which ST:STUDY_SUMMARY exercise-induced cardioprotection occurs in I/R which complement both the ST:STUDY_SUMMARY mitochondrial stabilization and antioxidant mechanisms recently described. These ST:STUDY_SUMMARY findings also link protein synthesis and protein degradation (protein quality ST:STUDY_SUMMARY control mechanisms) with exercise-linked cardioprotection and mitochondrial ST:STUDY_SUMMARY susceptibility for the first time in cardiac I/R. ST:INSTITUTE University of North Carolina ST:DEPARTMENT McAllister heart Institute, Department of Internal medicine ST:LABORATORY Multiple Centers ST:LAST_NAME Willis ST:FIRST_NAME Monte ST:ADDRESS 111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA ST:EMAIL monte_willis@med.unc.edu ST:PHONE 919-360-7599 ST:STUDY_COMMENTS Cardiac tissue #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - H1 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H4 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H8 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H15 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H19 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H21 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H25 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H30 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H32 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H34 Animal Group:Sedentary Control SUBJECT_SAMPLE_FACTORS - H2 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H5 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H13 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H14 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H18 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H23 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H27 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H28 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H36 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H39 Animal Group:Exercise Control SUBJECT_SAMPLE_FACTORS - H3 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H7 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H10 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H12 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H16 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H24 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H26 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H33 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H35 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H37 Animal Group:Sedentary Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H6 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H9 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H11 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H17 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H20 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H22 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H29 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H31 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H38 Animal Group:Exercise Ischemia/Reperfusion Injury SUBJECT_SAMPLE_FACTORS - H40 Animal Group:Exercise Ischemia/Reperfusion Injury #COLLECTION CO:COLLECTION_SUMMARY Cardiac tissue was harvested amd then flash frozen in a liquid nitrogen. #TREATMENT TR:TREATMENT_SUMMARY Fraction of cardiac tissue weighed (25-50 mg wet weight), then the finely cut up TR:TREATMENT_SUMMARY tissue quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, TR:TREATMENT_SUMMARY 0.3% formic acid) at a standard concentration of 25 mg/475 mcl buffer then fully TR:TREATMENT_SUMMARY homogenized on ice for and placed on dry ice/stored at - 80C Fraction of cardiac TR:TREATMENT_SUMMARY tissue weighed (25-50 mg wet weight), then the finely cut up tissue quickly TR:TREATMENT_SUMMARY added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, 0.3% formic TR:TREATMENT_SUMMARY acid) at a standard concentration of 25 mg/475 mcl buffer then fully homogenized TR:TREATMENT_SUMMARY on ice for and placed on dry ice/stored at - 80C #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The samples were crash deprotonized by methanol precipitation and spiked with SP:SAMPLEPREP_SUMMARY D27-deuterated myristic acid (D27-C14:0) as an internal standard for SP:SAMPLEPREP_SUMMARY retention-time locking and dried. The trimethylsilyl-D27-C14:0 standard SP:SAMPLEPREP_SUMMARY retention time (RT) was set at 16.727 min. Reactive carbonyls were stabilized at SP:SAMPLEPREP_SUMMARY 50C with methoxyamine hydrochloride in dry pyridine. Metabolites were made SP:SAMPLEPREP_SUMMARY volatile with TMS groups using N-methyl-N-(trimethylsilyl) trifluoroacetamide or SP:SAMPLEPREP_SUMMARY MSTFA with catalytic trimethylchlorosilane at 50C. The samples were crash SP:SAMPLEPREP_SUMMARY deprotonized by methanol precipitation and spiked with D27-deuterated myristic SP:SAMPLEPREP_SUMMARY acid (D27-C14:0) as an internal standard for retention-time locking and dried. SP:SAMPLEPREP_SUMMARY The trimethylsilyl-D27-C14:0 standard retention time (RT) was set at 16.727 min. SP:SAMPLEPREP_SUMMARY Reactive carbonyls were stabilized at 50C with methoxyamine hydrochloride in dry SP:SAMPLEPREP_SUMMARY pyridine. Metabolites were made volatile with TMS groups using SP:SAMPLEPREP_SUMMARY N-methyl-N-(trimethylsilyl) trifluoroacetamide or MSTFA with catalytic SP:SAMPLEPREP_SUMMARY trimethylchlorosilane at 50C. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GC/MS methods follow previous studies using a 6890 N GC connected to a 5975 CH:CHROMATOGRAPHY_SUMMARY Inert single quadrupole MS (Agilent Technologies, Santa Clara, CA) (Bonikos et CH:CHROMATOGRAPHY_SUMMARY al. 1975; Fiehn 2008; Kind et al. 2009). The two wall-coated, open-tubular GC CH:CHROMATOGRAPHY_SUMMARY columns connected in series are both from J&W/Agilent (part 122-5512), DB5-MS, CH:CHROMATOGRAPHY_SUMMARY 15 meters in length, 0.25 mm in diameter, with an 0.25-l m luminal film. CH:CHROMATOGRAPHY_SUMMARY Positive ions generated with conventional electron-ionization at 70 eV are CH:CHROMATOGRAPHY_SUMMARY scanned broadly from 600 to 50 m/z in the detector throughout the 45 min cycle CH:CHROMATOGRAPHY_SUMMARY time. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Agilent DB5-MS (15m × 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 5975 MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak values (Log transformed) MS_METABOLITE_DATA_START Samples H1 H4 H8 H15 H19 H21 H25 H30 H32 H34 H2 H5 H13 H14 H18 H23 H27 H28 H36 H39 H3 H7 H10 H12 H16 H24 H26 H33 H35 H37 H6 H9 H11 H17 H20 H22 H29 H31 H38 H40 Factors Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Sedentary Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Exercise Control Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Sedentary Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury Animal Group:Exercise Ischemia/Reperfusion Injury 1,2-Propanediol 14.21 11.61 13.61 14.45 13.66 13.81 13.47 13.24 15.29 16.85 13.23 13.07 14.72 13.70 15.32 13.61 15.26 12.32 14.50 11.75 2-Aminoadipic acid 19.37 17.97 18.80 19.56 19.41 19.68 19.66 18.98 19.53 19.70 19.50 19.27 19.23 19.42 19.67 19.62 19.80 19.82 19.38 19.74 18.79 19.74 19.30 19.42 19.30 19.77 19.19 19.56 19.50 19.04 19.30 19.38 19.52 19.70 19.81 19.56 18.45 2-Hydroxypyridine 14.68 13.79 14.64 14.57 14.67 14.90 14.55 14.65 14.81 14.62 14.61 14.52 14.68 14.47 14.90 14.95 15.02 14.87 14.90 13.84 14.58 14.39 14.48 14.46 14.86 14.53 14.79 14.59 14.41 14.41 14.58 14.46 14.66 14.95 14.88 14.35 3-Phosphoglyceric acid 12.58 13.87 13.44 13.62 13.34 13.89 13.97 14.95 14.99 12.88 13.57 14.47 14.21 13.43 Adenine 13.49 11.77 12.99 13.29 12.60 13.05 12.86 12.99 13.40 12.71 13.78 12.81 13.30 12.99 12.85 12.82 13.08 13.02 12.75 12.83 12.74 12.83 13.18 Adenosine 13.07 13.40 16.90 17.64 14.64 Adenosine-5-monophosphate 16.86 16.57 17.88 19.31 20.09 19.26 20.21 19.44 19.72 19.27 18.97 19.66 18.83 19.72 18.85 20.60 20.66 20.51 20.66 18.82 18.13 18.92 18.20 19.09 19.42 19.48 19.42 17.78 18.53 18.68 19.16 18.84 19.05 20.48 17.74 Alanine 17.00 15.31 16.04 16.61 16.33 16.45 16.65 16.58 16.56 16.71 16.74 16.38 15.85 16.58 17.06 16.56 17.26 17.38 16.97 17.01 16.64 15.95 16.53 15.63 17.48 15.85 17.11 17.00 16.10 16.05 15.87 16.41 15.81 16.79 17.09 15.64 alpha-Monopalmitin 19.34 18.00 18.77 19.53 19.19 19.28 19.57 19.20 19.17 20.07 19.43 19.37 19.42 19.40 19.55 19.66 19.49 19.88 19.65 19.65 18.85 19.95 19.59 19.14 19.24 19.81 19.60 17.23 19.74 20.06 15.99 19.29 19.54 19.01 19.43 19.22 19.89 19.61 18.96 alpha-Monostearin 22.23 20.70 21.70 22.36 22.07 22.13 22.44 22.00 22.07 22.81 22.38 22.02 22.34 22.16 22.45 22.01 22.27 22.77 22.41 22.63 21.66 22.77 22.34 21.99 22.15 22.65 22.37 20.22 22.48 22.84 19.11 22.14 22.40 22.03 22.25 22.20 15.66 22.69 22.38 21.90 alpha-Tocopherol 15.06 13.67 14.22 15.22 14.97 14.11 14.04 14.95 14.84 13.27 15.82 15.07 15.19 15.04 13.24 14.41 14.52 13.86 14.33 12.72 14.75 13.02 13.52 12.09 13.64 14.42 13.84 15.14 13.92 13.84 13.14 13.21 Arachidonic acid (also Eicosapentaenoic acid) 17.78 18.19 17.21 17.43 17.76 17.84 16.63 17.61 17.86 16.09 17.61 17.09 17.76 17.82 16.87 17.38 17.10 17.63 16.17 17.20 17.82 17.04 16.41 17.73 16.84 17.02 16.75 16.86 16.94 15.88 17.17 16.39 17.11 16.65 17.57 16.68 Asparagine 16.24 16.52 16.08 15.82 16.19 15.72 15.75 16.75 16.77 16.20 15.87 14.25 15.55 15.06 14.68 15.56 15.25 16.54 Aspartic acid 18.24 14.49 17.34 18.68 18.34 18.98 19.06 18.86 18.43 18.39 18.55 18.91 18.79 17.78 18.77 19.33 18.90 19.11 18.80 18.84 16.88 16.62 17.01 17.21 15.78 14.93 17.57 17.07 16.06 16.99 18.82 16.64 Benzoic acid 16.60 16.08 16.81 16.38 16.74 16.69 16.38 16.54 16.87 16.73 16.48 16.72 16.76 16.68 17.12 17.03 16.85 16.93 16.89 15.86 16.70 16.58 16.44 16.54 16.88 16.39 14.13 16.85 16.81 16.45 16.58 16.55 16.67 16.79 16.90 16.76 16.36 beta-Monopalmitin 14.28 13.62 14.05 14.14 13.65 14.03 14.57 13.10 14.56 14.24 14.73 14.08 13.51 beta-Monostearin 17.37 16.12 17.10 17.48 17.34 17.35 17.42 17.31 17.28 18.05 17.57 17.07 17.52 17.45 17.63 17.56 17.73 18.13 17.79 17.60 17.18 17.91 17.25 17.35 17.38 17.90 17.48 15.35 17.78 17.99 13.89 17.45 17.75 17.31 17.42 17.20 18.10 17.47 17.11 beta-Sitosterol 12.18 14.94 15.17 15.26 15.52 15.45 11.11 15.09 13.98 13.39 13.08 14.22 C10 hydrocarbon 12.24 12.32 12.29 12.99 12.91 13.01 13.04 12.51 12.71 12.61 12.68 C11 hydrocarbon 12.65 12.55 12.94 12.19 12.97 12.35 12.63 13.17 C13 hydrocarbon 12.70 13.56 13.22 13.27 13.14 13.41 13.72 13.75 13.62 12.66 13.61 13.90 13.73 14.27 13.73 13.48 12.36 14.17 14.09 13.63 14.50 13.57 14.63 12.44 13.30 13.92 13.73 13.61 12.97 12.97 C15 hydrocarbon 14.06 14.45 14.09 13.06 14.18 13.48 14.11 14.03 13.37 Campesterol 13.41 13.40 14.38 15.86 12.45 12.82 15.21 14.53 14.98 14.85 12.06 15.14 15.36 15.45 14.28 13.26 14.59 14.58 13.86 13.65 14.26 14.80 14.73 12.53 15.09 Cholesterol 21.34 20.49 20.49 21.52 21.67 21.39 21.58 21.78 21.51 20.78 21.53 21.48 21.62 21.70 21.34 21.58 21.70 21.81 21.34 21.39 20.88 21.24 21.09 21.24 21.20 21.61 20.95 19.16 21.46 21.16 18.13 21.10 21.00 21.51 21.18 21.65 21.35 21.58 20.14 Citric acid/isocitric acid 15.92 16.36 15.48 17.38 17.42 16.36 16.25 16.33 14.64 16.84 16.50 17.45 16.43 16.76 15.24 17.41 17.33 16.93 17.97 15.58 17.57 17.08 16.34 17.00 17.91 17.24 14.60 17.05 17.36 18.11 17.25 18.21 17.31 17.50 16.93 16.98 16.62 Creatinine 19.95 18.90 18.84 19.66 19.31 19.22 19.85 19.20 19.37 19.06 20.42 19.76 19.94 19.55 19.75 19.83 19.93 19.59 19.69 19.45 17.62 18.60 18.26 18.89 18.25 18.65 17.88 15.58 18.64 18.55 15.38 18.24 17.65 18.35 18.92 18.39 18.53 19.60 18.22 Dehydroascorbic acid 15.43 14.48 14.72 16.29 15.79 14.86 16.68 16.20 15.79 14.80 16.13 15.77 15.69 15.03 15.98 15.12 16.32 15.77 15.35 14.31 15.17 13.05 14.05 14.56 14.65 12.90 15.19 14.85 14.47 12.48 13.62 13.85 14.18 14.27 15.59 13.74 deuterated Myristic Acid (RTL std) 21.01 19.62 20.57 21.10 20.94 21.14 21.26 20.78 20.90 21.23 21.13 20.93 21.04 21.16 21.05 21.53 21.41 21.39 21.42 21.41 20.38 21.22 21.11 20.98 21.05 21.40 20.96 18.70 21.30 21.11 17.75 20.86 21.09 21.01 21.02 21.29 21.45 21.21 20.56 Docosahexaenoic acid 17.01 16.58 16.60 16.39 16.78 15.69 15.09 16.08 16.71 16.81 16.92 15.67 16.29 16.10 16.06 16.47 15.94 16.70 16.23 16.55 15.01 16.14 15.02 15.13 15.84 14.72 16.55 15.79 15.34 15.70 15.41 Ethanolamine 11.60 14.42 13.63 14.85 13.19 13.86 15.22 12.57 14.08 14.37 12.48 14.11 13.32 13.83 13.14 13.93 12.42 12.62 12.95 13.20 13.12 12.22 12.39 12.10 12.41 14.16 13.49 14.10 12.18 Fructose or similar ketohexose 14.36 13.64 15.82 14.57 15.04 15.38 15.66 14.44 14.48 14.45 15.38 14.57 14.96 14.86 15.44 15.47 15.95 16.27 15.58 15.09 15.13 16.04 15.10 15.77 15.82 14.98 16.30 16.02 15.53 15.21 Fumaric acid 12.26 11.75 13.40 14.21 13.51 14.34 14.11 13.73 12.87 13.34 12.98 14.41 13.77 13.43 13.47 14.82 14.63 14.24 14.27 14.32 12.57 13.08 12.92 15.26 13.87 14.35 14.71 13.01 13.06 14.51 13.47 14.07 14.66 14.45 12.51 Glucose and other aldohexoses 22.99 21.40 22.83 23.29 23.38 23.54 23.54 23.12 23.06 23.57 23.31 22.91 23.40 23.35 23.15 22.69 23.36 23.56 23.35 23.70 22.93 23.69 23.63 23.57 23.56 23.74 23.46 21.34 23.82 23.39 20.34 23.34 23.58 23.39 23.30 23.69 17.47 22.10 23.37 23.19 Glucose-6-phosphate 14.30 14.19 14.80 15.02 16.62 15.17 16.22 15.66 15.15 15.19 15.65 15.43 16.22 16.17 14.79 15.17 15.79 16.20 15.69 15.85 16.26 17.46 15.73 17.42 16.74 17.15 16.71 16.90 15.77 16.88 16.02 16.99 16.47 16.86 17.32 16.41 15.59 Glutamic acid 20.75 20.06 20.16 20.83 21.15 20.81 21.09 20.91 20.93 20.61 21.10 20.80 21.24 21.15 20.73 21.09 21.28 21.61 20.95 20.81 18.35 20.69 19.30 19.87 19.84 20.34 20.44 17.61 19.47 20.04 16.73 19.75 19.44 20.14 20.50 20.27 19.97 21.12 18.96 Glutamine 20.37 17.91 19.82 19.66 19.92 20.33 19.50 19.61 19.83 20.06 19.67 19.96 19.96 19.80 19.20 20.41 20.13 19.73 20.30 19.09 17.67 18.71 18.61 18.99 19.06 18.71 18.34 18.29 17.61 18.53 19.00 18.59 18.56 20.04 17.61 Glycerol 18.06 15.99 15.70 16.59 15.96 16.63 15.34 15.01 16.68 17.23 16.28 16.63 15.59 17.07 17.16 15.03 16.07 16.50 15.90 17.04 16.28 17.27 16.64 17.25 15.76 15.87 16.38 15.61 16.10 15.19 17.02 15.56 Glycerol 1-phosphate 15.75 15.71 15.54 15.44 16.34 16.15 15.92 16.32 16.21 15.22 16.28 16.16 15.96 16.28 15.96 15.42 16.70 16.45 15.92 16.15 17.90 18.86 17.56 18.94 17.75 19.76 19.19 16.13 19.82 18.97 14.89 17.08 17.75 18.10 17.72 17.81 19.04 16.25 15.44 Glycine 14.64 14.89 15.04 16.68 16.57 16.66 16.41 16.52 16.63 16.62 15.46 16.27 16.73 16.75 16.80 17.41 16.73 16.94 16.70 17.00 13.49 16.23 15.62 15.81 15.91 16.47 15.62 16.04 16.33 15.63 15.61 15.72 16.03 16.35 16.70 16.54 14.94 Heptadecanoic acid/Octadecanol 15.41 13.81 14.76 14.78 14.60 14.80 14.89 15.08 14.80 14.99 15.28 14.65 12.72 13.98 15.62 15.44 16.05 15.30 15.17 14.84 15.81 14.16 15.19 15.32 15.96 15.38 15.46 15.39 15.15 15.49 13.76 15.20 14.70 14.70 14.92 13.99 Histidine 14.00 12.88 13.60 15.36 15.11 14.79 16.22 14.35 15.40 15.88 15.25 15.70 15.20 15.05 15.28 15.17 16.08 14.18 14.46 12.54 12.33 14.38 13.84 13.27 13.94 13.28 13.94 12.36 13.78 15.08 13.56 Hypotaurine 15.09 15.19 16.58 17.27 17.42 17.67 17.40 17.50 16.87 17.19 15.05 15.91 16.76 16.56 16.91 17.07 18.14 17.97 17.28 17.98 14.77 15.44 16.85 15.74 16.40 16.98 15.48 16.70 16.99 14.72 15.90 17.33 16.80 16.70 16.81 17.47 16.24 Lactic acid 17.43 16.72 16.54 16.71 16.83 16.70 16.30 16.89 16.52 17.65 17.12 16.78 16.95 17.11 16.37 17.16 17.14 17.48 17.05 16.91 17.39 17.03 18.83 16.58 18.52 16.94 18.41 17.52 16.53 16.69 17.29 16.75 16.73 17.60 16.92 15.64 Linoleic acid 17.03 16.88 16.78 15.54 17.12 17.09 16.76 17.15 17.19 17.30 17.01 17.72 16.17 15.40 16.50 17.18 17.05 16.75 17.08 16.43 15.41 16.62 16.08 15.78 17.23 16.77 16.15 15.56 16.45 15.90 16.90 16.27 16.69 Lysine 17.39 17.45 16.97 18.21 18.82 18.46 18.12 17.25 18.49 16.99 17.74 17.03 18.29 17.26 18.13 17.20 17.79 18.88 17.77 18.50 15.68 18.33 17.29 18.12 18.10 17.26 18.24 18.24 17.24 15.57 17.75 17.42 17.97 18.52 18.21 17.19 18.36 17.44 Malic acid 15.40 16.67 16.98 16.09 16.20 15.83 15.18 17.16 15.95 16.64 16.53 16.41 15.46 17.55 17.09 15.78 16.70 14.67 16.19 15.27 15.15 16.99 14.79 14.69 14.76 15.81 15.82 15.67 15.55 15.86 MSTFA artifact 13.99 14.19 15.48 15.33 15.68 15.38 15.29 15.63 15.80 14.28 14.49 15.28 15.23 15.21 16.16 15.93 15.94 15.78 16.14 13.07 14.76 15.16 15.21 15.50 16.20 15.46 15.88 15.78 14.78 14.99 15.24 15.46 15.67 15.99 15.92 15.39 Myoinositol 18.34 17.32 17.84 18.75 18.87 18.93 18.99 19.40 18.65 18.37 19.00 18.73 19.02 19.33 19.00 19.42 19.32 19.08 18.83 19.15 17.69 18.55 17.91 18.00 17.88 18.84 18.12 15.49 18.63 18.34 17.96 18.02 18.36 18.37 18.62 18.61 19.33 17.44 Myoinositol-2-phosphate 14.70 13.30 15.41 15.01 15.26 12.97 13.69 13.00 13.85 13.23 13.81 13.98 14.82 Myristic acid or Pentadecanol 15.93 14.16 15.61 15.73 15.78 15.70 15.50 15.76 15.82 15.96 15.62 16.35 15.55 16.53 16.41 16.49 16.82 16.36 16.39 15.52 16.70 16.04 16.28 15.86 16.84 16.57 13.37 16.71 16.60 16.11 16.45 15.43 16.41 16.18 16.72 14.77 15.37 Nicotinamide 13.23 13.82 12.24 12.77 12.64 12.30 12.35 12.63 13.11 10.99 9.81 Oleic acid 14.10 13.66 13.61 13.54 13.81 13.31 13.05 14.55 13.55 13.60 14.21 12.48 O-Methylphosphate 13.37 14.58 15.89 16.04 16.12 16.13 15.96 15.40 15.65 15.46 14.31 15.87 16.10 14.86 16.34 16.03 16.42 15.02 15.79 15.95 14.43 14.55 15.50 15.96 15.68 13.20 14.21 14.89 15.25 14.92 15.55 15.65 16.00 15.77 16.10 14.88 O-Phosphocolamine 15.15 17.06 17.33 17.04 17.45 17.58 17.63 17.09 15.43 17.23 16.75 17.12 17.54 17.75 17.86 17.65 17.99 14.70 15.62 16.40 16.35 16.97 16.99 15.71 17.57 17.23 15.74 15.65 16.77 16.77 17.14 16.98 17.81 16.56 Palmitamide 16.23 13.73 14.56 15.61 13.27 Palmitic acid 19.99 18.60 19.32 19.92 19.70 19.69 19.80 19.74 19.66 20.18 20.09 19.98 20.09 19.83 20.23 20.11 20.22 20.48 20.23 20.04 19.42 20.51 19.95 19.96 19.98 20.64 20.10 17.78 20.48 20.32 16.87 19.92 20.09 19.74 19.98 19.72 20.39 19.97 19.07 Pantothenic acid 14.76 12.44 14.34 14.12 15.00 13.86 14.61 15.43 15.43 14.51 15.07 15.65 15.75 15.31 14.91 15.44 16.40 15.03 14.44 13.10 14.33 14.42 13.77 14.30 14.30 14.79 Phosphoric acid 22.22 21.11 21.24 21.95 22.25 21.98 22.35 22.02 22.31 21.92 22.50 22.26 22.33 21.97 22.32 22.10 22.88 22.73 22.63 22.84 21.53 22.23 22.06 22.21 21.53 22.42 22.06 19.99 21.38 22.49 18.85 21.70 21.73 22.12 22.24 22.22 16.33 22.39 22.88 21.68 Proline 15.08 13.22 14.19 15.10 13.82 12.32 13.15 12.20 14.50 13.64 12.79 13.63 13.47 13.97 13.29 14.95 14.46 13.55 12.07 12.08 12.04 12.11 12.07 12.06 12.19 12.07 12.10 11.98 11.76 12.88 12.80 15.03 Pyrophosphate 17.79 17.32 18.21 18.85 19.46 18.96 19.42 18.95 18.80 18.49 18.94 19.17 19.47 18.88 18.95 19.20 19.77 19.78 18.68 19.08 15.67 19.47 17.78 18.49 18.59 18.78 19.04 15.67 17.42 18.51 14.92 18.73 18.31 18.83 19.04 18.64 18.33 19.37 17.67 Pyruvic acid 13.22 12.63 12.81 13.03 13.46 13.47 13.15 12.86 14.54 12.80 12.96 13.13 12.87 13.08 14.63 14.71 15.18 14.43 13.91 11.98 12.97 13.21 13.35 13.29 14.25 12.62 14.70 14.46 12.91 12.88 13.16 13.00 13.03 14.65 14.47 12.92 Serine 14.97 14.75 15.04 15.72 16.15 16.01 16.51 16.70 16.12 16.21 17.02 17.29 16.07 17.42 16.23 17.36 17.08 16.44 17.21 16.79 12.37 14.93 13.85 13.51 14.39 15.60 11.94 14.39 14.60 14.74 12.00 12.92 14.73 15.31 18.03 13.71 Siloxanes_R1 11.95 13.18 16.17 15.49 15.44 15.53 13.65 13.38 15.75 16.24 14.97 15.76 15.90 13.89 11.98 12.87 15.16 15.40 15.77 15.23 12.74 12.68 13.66 15.28 15.63 15.70 Siloxanes_R2 11.25 12.60 13.31 12.20 14.28 13.60 13.51 12.02 13.18 13.51 13.57 12.63 13.68 13.98 13.32 13.49 13.60 12.68 13.04 13.64 14.26 14.10 Siloxanes_R3 12.52 13.29 12.25 15.16 12.50 12.98 13.72 14.09 11.54 13.23 12.60 12.68 13.87 13.44 12.70 12.49 14.77 Spermidine 15.35 15.38 16.12 14.76 15.06 15.17 15.71 16.09 15.29 14.57 15.53 15.80 15.94 15.91 15.81 16.03 15.56 15.54 14.95 14.75 14.85 15.35 15.96 15.86 15.94 15.91 14.74 15.64 15.00 15.89 15.88 15.65 15.99 16.28 16.11 15.22 14.74 Spermine 14.69 13.29 13.10 14.87 13.19 14.21 14.35 14.33 14.46 12.12 13.76 13.44 13.76 14.16 15.06 13.30 14.24 14.04 14.85 14.71 13.42 14.81 14.77 12.40 Squalene 14.05 14.22 15.23 15.35 15.24 15.23 14.87 14.91 13.99 15.32 15.15 15.28 16.00 15.32 14.06 14.08 14.19 14.75 14.08 14.35 14.85 15.14 14.02 14.95 14.63 15.03 13.50 Stearamide 15.57 15.71 15.71 16.71 16.38 16.29 16.07 16.15 16.40 15.29 15.82 15.97 16.61 16.26 15.58 16.03 15.78 16.10 15.95 16.19 15.29 15.07 16.28 15.56 15.45 14.61 15.56 15.12 16.58 15.66 15.76 14.78 15.95 14.72 Stearic acid 20.80 19.91 20.48 21.16 20.90 20.74 20.94 20.83 20.78 21.28 21.15 21.15 21.25 20.94 21.53 21.31 21.45 21.73 21.25 21.19 20.53 21.82 20.98 21.18 21.21 21.67 21.16 19.08 21.52 21.52 18.15 21.01 21.10 20.95 21.22 20.89 15.55 21.44 21.16 20.22 Succinic acid 15.82 15.15 15.15 15.72 15.21 15.71 15.04 14.94 15.85 16.20 16.03 15.73 16.32 16.83 17.30 15.77 15.80 15.67 Sucrose and similar disaccharides 13.76 14.01 14.33 14.99 14.89 16.19 Taurine 17.42 21.27 21.07 20.28 20.98 20.31 21.24 20.96 21.15 19.35 19.92 19.68 19.59 20.83 20.73 21.13 20.92 18.53 20.72 19.50 20.37 19.76 19.62 18.90 19.57 17.83 19.22 20.36 19.69 20.26 Threonine 15.84 15.11 14.57 15.47 16.54 16.15 16.04 15.29 15.73 15.21 16.11 15.37 15.61 15.70 15.54 16.07 16.58 16.33 15.66 15.55 14.41 15.24 14.70 15.11 14.98 14.78 15.47 14.89 14.29 15.01 15.35 14.85 14.89 16.45 14.38 Tyrosine 12.93 12.33 12.56 12.21 11.21 12.70 11.90 11.87 12.30 12.25 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CAS Fiehn_reten_Index 1,2-Propanediol 57-55-6 719.60 2-Aminoadipic acid 542-32-5 1370.13 2-Hydroxypyridine 142-08-5 745.31 3-Phosphoglyceric acid 820-11-1 1465.73 Adenine 73-24-5 1535.00 Adenosine 58-61-7 2242.20 Adenosine-5-monophosphate 61-19-8 2716.39 Alanine 56-41-7 793.90 alpha-Monopalmitin 542-44-9 2259.72 alpha-Monostearin 123-94-4 2449.46 alpha-Tocopherol 10191-41-0 2797.53 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 2047.42 Asparagine 70-47-3 1329.05 Aspartic acid 56-84-8 1082.94 Benzoic acid 65-85-0 919.41 beta-Monopalmitin 23470-00-0 2226.93 beta-Monostearin 31566-31-1 2413.87 beta-Sitosterol 19044-06-5 3018.80 C10 hydrocarbon 738.40 C11 hydrocarbon 794.69 C13 hydrocarbon 946.39 C15 hydrocarbon 1153.67 Campesterol 474-62-4 2922.73 Cholesterol 57-88-5 2817.84 Citric acid/isocitric acid 5949-29-1 1480.01 Creatinine 60-27-5 1214.49 Dehydroascorbic acid 490-83-5 1510.67 deuterated Myristic Acid (RTL std) 1496.01 Docosahexaenoic acid 6217-54-5 2235.46 Ethanolamine 141-43-5 933.88 Fructose or similar ketohexose 57-48-7 1532.90 Fumaric acid 110-17-8 1011.99 Glucose and other aldohexoses 50-99-7 1560.42 Glucose-6-phosphate 56-73-5 1986.54 Glutamic acid 56-86-0 1278.90 Glutamine 56-85-9 1435.28 Glycerol 56-81-5 937.85 Glycerol 1-phosphate 34363-28-5 1420.04 Glycine 56-40-6 970.49 Heptadecanoic acid/Octadecanol 506-12-7 1819.48 Histidine 5934-29-2 1585.09 Hypotaurine 300-84-5 1260.84 Lactic acid 79-33-4 761.47 Linoleic acid 60-33-3 1888.57 Lysine 56-87-1 1588.89 Malic acid 617-48-1 1145.15 MSTFA artifact 995.08 Myoinositol 87-89-8 1760.35 Myoinositol-2-phosphate 103529-92-6 2086.39 Myristic acid or Pentadecanol 544-63-8 1516.52 Nicotinamide 98-92-0 1143.73 Oleic acid 112-80-1 1895.04 O-Methylphosphate 812-00-0 852.61 O-Phosphocolamine 1071-23-4 1444.00 Palmitamide 629-54-9 1918.23 Palmitic acid 57-10-3 1718.84 Pantothenic acid 137-08-6 1658.74 Phosphoric acid 7664-38-2 936.27 Proline 147-85-3 962.98 Pyrophosphate 206-97-5 1317.48 Pyruvic acid 127-17-3 759.66 Serine 56-45-1 1019.66 Siloxanes_R1 706.64 Siloxanes_R2 816.93 Siloxanes_R3 966.05 Spermidine 124-20-9 1930.38 Spermine 71-44-3 2419.97 Squalene 111-02-4 2491.11 Stearamide 124-26-5 2119.94 Stearic acid 57-11-4 1920.57 Succinic acid 110-15-6 977.00 Sucrose and similar disaccharides 57-50-1 2305.44 Taurine 107-35-7 1330.99 Threonine 72-19-5 1044.44 Tyrosine 60-18-4 1606.26 METABOLITES_END #END