#METABOLOMICS WORKBENCH amroilaiwy_20160218_9402821_mwtab.txt DATATRACK_ID:515 amroilaiwy_20160210_085509 STUDY_ID:ST000347 ANALYSIS_ID:AN000563 PROJECT_ID:PR000279 VERSION 1 CREATED_ON February 22, 2016, 7:29 am #PROJECT PR:PROJECT_TITLE Non targeted meatbolomic profiling of transgenic- humanized amylin producing PR:PROJECT_TITLE rats PR:PROJECT_TYPE GC-MS non targeted analysis PR:PROJECT_SUMMARY Non targeted metabolomic analysis on samples from rats expressing human amylin. PR:INSTITUTE University of North Carolina PR:DEPARTMENT McAllister heart Institute, Department of Internal medicine PR:LABORATORY Multiple Centers PR:LAST_NAME Ilaiwy PR:FIRST_NAME Amro PR:ADDRESS 111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA PR:EMAIL amroilaiwy@gmail.com PR:PHONE 210-596-0171 PR:FUNDING_SOURCE NIH, Fondation Leducq #STUDY ST:STUDY_TITLE Metabolomic analysis on samples from rats expressing human amylin (cardiac ST:STUDY_TITLE tissue). ST:STUDY_SUMMARY Human amylin proteotoxicity impairs protein biosynthesis, and alters major ST:STUDY_SUMMARY cellular signaling pathways in the heart, brain and liver of humanized diabetic ST:STUDY_SUMMARY rat model in vivo. The 37 amino acid hormone Amylin is cosecreted with insulin ST:STUDY_SUMMARY from ß cells in the pancreas. In prediabetic and obese humans, chronic amylin ST:STUDY_SUMMARY hypersecretion parallels the course of disease and is involved in the ST:STUDY_SUMMARY pathophysiology of beta cell destruction in the pancreas. Recent studies in rats ST:STUDY_SUMMARY with transgenic expression of beta cell amylin (HIP), we have discovered that ST:STUDY_SUMMARY human amylin is prone to misfolding and has proteotoxic effects in vivo, ST:STUDY_SUMMARY resulting in the induction of cell death paralleling the pathophysiology of ST:STUDY_SUMMARY neurodegenerative disease. These misfolded proteotoxic amylin proteins are found ST:STUDY_SUMMARY to migrate to both the brain and heart to induce both neurologic deficits and ST:STUDY_SUMMARY cardiac dysfunction. In the present study, we use nontargeted GCMS ST:STUDY_SUMMARY metabolomics analysis to investigate the metabolic consequences of amyloidogenic ST:STUDY_SUMMARY and cytotoxic amylin oligomers and diabetes in HIP heart, brain, liver, and ST:STUDY_SUMMARY plasma compared to wild type controls at 1 year of age. We identified that HIP ST:STUDY_SUMMARY hearts had 45 significantly altered metabolites by ttest (p<0.05) compared to ST:STUDY_SUMMARY wildtype control hearts (0.134.3 fold different,N=8/group). Similarly, we ST:STUDY_SUMMARY identified 30 metabolites significantly different in the HIP brain by ttest ST:STUDY_SUMMARY (p<0.05) compared to wildtype control brains (0.225.2 fold different ST:STUDY_SUMMARY (N=~10/group). HIP livers had 58 metabolites significantly altered by ttest ST:STUDY_SUMMARY (p<0.05) compared to wildtype livers (0.0199.4 fold different,N=~10/group. ST:STUDY_SUMMARY Pathway enrichment analysis identified a systemic alteration in protein ST:STUDY_SUMMARY biosynthesis in the heart and brain of HIP rats compared to wild type controls. ST:STUDY_SUMMARY Alterations in phenylalanine metabolism and aminoacyltRNA biosynthesis were ST:STUDY_SUMMARY specifically affected in heart and plasma. Tyrosine metabolism is affected ST:STUDY_SUMMARY across organs, including decreased tyrosine (heart), phenylalanine (heart, ST:STUDY_SUMMARY liver, brain), and increased fumarate (heart, liver, brain). Increased urea and ST:STUDY_SUMMARY urea cycle were identified in heart and liver. As protein degradation is a major ST:STUDY_SUMMARY upregulator of the urea cycle in human rat diabetic models, these findings ST:STUDY_SUMMARY suggest a broader connection between amylin, diabetes, protein catabolism, and ST:STUDY_SUMMARY effects on the urea cycle, which may contribute to the increased morbidity and ST:STUDY_SUMMARY mortality in diabetics at a multisystem level beyond the effects on glucose ST:STUDY_SUMMARY metabolism. ST:INSTITUTE University of North Carolina ST:DEPARTMENT McAllister heart Institute, Department of Internal medicine ST:LABORATORY Multiple Centers ST:LAST_NAME Ilaiwy ST:FIRST_NAME Amro ST:ADDRESS 111 Mason Farm road, Chapel Hill, North Carolina, 27599-7126, USA ST:EMAIL amroilaiwy@gmail.com, monte_willis@med.unc.edu ST:PHONE 210-596-0171 ST:STUDY_COMMENTS Cardiac tissue #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Rattus norvegicus #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 3RT33 Genotype:WT SUBJECT_SAMPLE_FACTORS - 3RT32 Genotype:WT SUBJECT_SAMPLE_FACTORS - SD2 Genotype:WT SUBJECT_SAMPLE_FACTORS - SD1 Genotype:WT SUBJECT_SAMPLE_FACTORS - 2RT32 Genotype:WT SUBJECT_SAMPLE_FACTORS - 2RT33 Genotype:WT SUBJECT_SAMPLE_FACTORS - 3RT30 Genotype:WT SUBJECT_SAMPLE_FACTORS - SD4 Genotype:WT SUBJECT_SAMPLE_FACTORS - 15 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 10 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 33 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 32 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 44 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 23 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 22 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 18 Genotype:HIP #COLLECTION CO:COLLECTION_SUMMARY Cardiac tissue was harvested amd then flash frozen in a liquid nitrogen cooled CO:COLLECTION_SUMMARY biopress #TREATMENT TR:TREATMENT_SUMMARY Fraction of cardiac tissue weighed (25–50 mg wet weight), then the finely cut TR:TREATMENT_SUMMARY up tissue quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % TR:TREATMENT_SUMMARY water, 0.3% formic acid) at a standard concentration of 25 mg/475 mcl buffer TR:TREATMENT_SUMMARY then fully homogenized on ice for 10–25 s and placed on dry ice/stored at - TR:TREATMENT_SUMMARY 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. #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 3RT33 3RT32 SD2 SD1 2RT32 2RT33 3RT30 SD4 15 10 33 32 44 23 22 18 Factors Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:HIP Genotype:HIP Genotype:HIP Genotype:HIP Genotype:HIP Genotype:HIP Genotype:HIP Genotype:HIP Glyoxylic acid 12.22 12 12.33 C10 hydrocarbon 14.69 14.84 13.71 13.26 14.37 13.59 13.93 13.86 13.51 14.59 13.22 14.25 14.66 13.91 14.45 13.47 Decamethyltetrasiloxane 11.69 11.12 12.03 13.23 13.21 13.12 12.87 12.07 13.21 12.97 13.08 2-Hydroxypyridine 15.14 15.04 15.35 15.3 15.64 15.06 16.16 15.71 15.38 15.12 15.59 15.84 15.53 15.81 15.49 15.83 Pyruvic acid 13.22 13.35 12.84 13.46 14.24 13.93 13.4 13.91 14.36 15.09 14.97 13.94 14.25 Phenol 20.21 20.95 22.28 19.81 20.21 20.68 19.38 19.47 18.95 18.91 17.75 16.8 17.93 16.72 17.18 16.13 Lactic acid 24.34 24.12 25.25 24.29 24.41 24.13 24.85 24.76 25.24 24.45 24.68 24.48 24.81 24.86 24.59 24.66 Hexanoic acid 13.63 12.56 11.63 11.71 14.18 13.82 Alanine 20 19.86 20.28 19.77 19.48 19.51 20.43 19.92 20.15 19.18 19.64 19.34 19.52 19.16 19.87 19.18 C11 hydrocarbon 15.11 14.84 13.91 14.44 14.75 14.08 14.51 14.73 13.69 14.59 14.79 14.71 14.14 14.96 14.19 beta-Hydroxybutyric acid 18.43 18.42 17.76 17.02 17.65 16.74 18.85 17.42 19.78 21.27 22.19 20.98 21.15 21.88 22.36 22.01 Dodecamethylpentasiloxane 15.49 15.98 16.2 15.27 15.8 15.54 16.16 14.96 16.34 17.88 16.13 16.38 17.08 16.19 17.85 16.15 O-Methylphosphate 15.66 15.83 17.24 16.82 17.51 17.96 18.07 18.31 16.76 17.61 17.69 17.92 18.25 18.01 18.72 18.39 Malonic acid 14.85 15.27 16.61 15.78 16.3 15.81 16.87 16.76 16.4 16.29 16.51 16.82 16.89 16.63 16.69 16.24 C12 hydrocarbon 13.38 13.28 13.92 13.55 12.8 13.19 12.77 13.98 Valine 17.72 17.06 17.38 16.73 17.03 16.96 17.65 16.26 17.62 17.73 18.2 18.13 18.06 18.37 18.18 18.5 gamma-Hydroxybutyric acid 14.83 15.35 15.9 15.55 14.56 16.66 16.52 15.82 16.88 15.1 15.88 16.25 Urea 21.92 21.67 22.52 22 21.81 22.07 22.19 21.98 23.89 23.22 23.28 24.03 24.38 23.83 24.16 22.89 Benzoic acid 16.93 16.75 16.28 16.23 16.25 16.44 16.46 16.18 16.45 16.39 16.11 16.32 16.07 16.24 16.46 16.56 Ethanolamine 20.07 16.13 15.84 16.01 15.52 16.29 17.86 15.09 15.59 14.42 15.13 15.9 Phosphoric acid 24.71 25.46 25.75 25.3 25.46 25.24 26.1 25.56 24.91 25.02 24.94 25.35 25.27 25.45 25.22 24.78 Glycerol 22.73 22.17 22.81 21.58 20.65 21.47 21.13 20.08 20.59 20.07 20.37 20.8 21.11 20.42 21.3 20.04 C13 hydrocarbon 16.02 15.98 15.92 15.41 15.77 15.55 15.74 16.02 15.46 15.98 15.28 15.94 15.87 15.6 15.91 15.59 Isoleucine/Leucine 17.38 17.13 17.3 16.43 16.36 16.37 16.67 16.21 17.25 16.14 16.88 17.55 17.32 17.35 17.45 17.61 Proline 15.83 15.07 14.72 13.95 13.88 13.31 14.16 12.73 14.24 13.31 14.22 14.69 13.98 13.65 13.91 12.76 Glycine 20.29 20.06 19.9 19.61 19.69 19.52 19.74 18.91 18.58 17.91 18.94 19.72 18.32 18.13 19.57 18.7 Succinic acid 15.5 16.41 17.08 15.92 16.22 14.13 16.43 16.99 Glyceric acid 13.99 15.21 13.72 MSTFA artifact 16.49 15.33 16.46 16.36 16.5 15.82 17.41 17.2 15.84 16.4 16.23 17.31 17.26 17.35 17.1 17.8 Uracil 17.53 17.46 17.37 17.29 17.49 17.6 17.67 16.51 16.7 16.05 16.97 17.95 16.64 16.55 17.23 16.73 Fumaric acid 16.73 18.36 18.29 17.87 17.98 17.96 18.32 18.52 18.57 18.62 18.37 18.66 19.19 18.43 18.85 18.61 Serine 19.27 19.49 19.45 18.65 18.85 18.75 19.27 17.42 17.32 15.98 16.84 18.11 16.03 16.12 17.59 15.85 6-Methyluracil 13.99 13.52 Threonine 19 18.85 19.27 18.54 18.73 18.95 19.34 17.99 18.12 17.82 17.69 18.7 17.91 17.98 18.69 17.94 Hydroquinone 12.76 12.97 Tris 15.42 15.23 17.82 15.43 15.51 15.52 15.8 16.17 Thymine 12.12 11.74 12.47 13.06 12.44 Aspartic acid 14.97 18.33 17.58 18.7 18.67 18.55 19.42 18.45 18.44 18.31 18 19.01 18.02 19.62 18.25 18.91 beta-Alanine or 3-Aminoisobutyric acid 13.39 13.91 13.46 12.93 12.8 13.31 12.94 13.25 11.22 11.58 Aminomalonic acid 13.06 12.54 13.23 11.88 13.41 14.02 12.97 Nicotinamide 19.46 19.11 19.83 19.45 19.47 19.24 19.91 19.52 18.72 18.8 18.44 19.88 19.8 20.02 19.9 19.59 Malic acid 19.67 21.11 21.25 20.69 20.49 20.47 21.12 21.09 21.73 21.68 21.03 21.39 21.27 20.53 21.46 20.8 C15 hydrocarbon 15.87 15.75 15.82 15.47 15.2 15.51 15.6 15.93 15.45 15.86 15.41 15.69 15.75 15.53 15.94 15.84 Threitol/erythritol 14.21 14.03 13.48 14.19 Methionine 16.25 16.2 16.2 Glutamic acid 21.72 22.27 23.04 23.02 23.11 23.13 23.72 23.35 22.98 23.71 22.75 23.36 23.8 24.51 23.75 24 Hydroxyprolines 14.4 15.42 14.49 14.9 14.74 Glutamine 16.65 17.25 16.68 15.98 15.57 17.12 15.59 16.27 16.59 7H-Purine/Phenylalanine 13.53 14.49 15.46 14.91 14.14 Creatinine 21.8 21.22 21.52 21.63 21.35 20.96 21.97 21.53 20.93 21.24 20.67 21.98 21.02 21.69 21.11 21.57 Erythronic acid/Threonic acid 13.28 13.41 6-Hydroxynicotinic acid 14.35 12.86 13.79 13.74 13.51 14.07 12.96 13.39 13.5 14.64 13.9 14.57 13.35 13.18 1-Dodecanol 12.78 12.39 13.64 13 11.98 Phosphoenolpyruvic acid 16.61 17.52 16.17 18.06 18.12 18.44 18 16.38 17.12 16.06 18.17 18.34 17.54 16.41 18.65 17.48 2-Hydroxybiphenyl 19.24 18.94 19.34 19.49 19.31 17.86 19.71 19.24 19.88 16.36 19.76 19.51 19.65 19.53 18.79 Hypotaurine 19.76 19.51 20.31 20.01 19.71 20.28 19.98 19.65 18.5 18.88 19.17 19.48 18.72 19.65 19.42 18.7 Phenylalanine 18.35 18.61 18.58 18.11 18.12 18.13 18.55 17.37 16.99 16.55 17.06 17.93 17.28 17.09 17.77 17.11 5-Aminovaleric acid 13.4 13.57 14 14.07 13.17 14.29 N-Acetylaspartic acid 14.69 15.31 trans,trans-Muconic acid 15.32 13.54 15.97 15.38 16.05 14.66 14.56 14.34 14.56 14.25 15.01 13.77 14.39 Pyrophosphate 15.38 15.88 14.86 14.14 14.81 16.24 13.59 15.98 14.63 14.09 14.12 14.03 15.82 Taurine 20.54 22.17 22.91 23.26 22.75 22.91 23.48 22.06 23.64 22.87 23.76 23.54 22.28 23.1 23.97 Aldopentoses 20.24 19.15 18.83 20.06 19.76 19.83 19.81 18.17 18.38 17.06 19.11 19.8 18.15 18.26 19.4 18.41 C17 hydrocarbon 13.62 13.23 13.22 13.19 13.74 14.26 14.17 13.59 13.43 13.49 13.87 13.76 14.4 Pentitols 17.04 15.65 15.5 17.34 17.28 17.05 17.36 15.12 16.15 15.58 16.82 17.23 16.43 16.3 17.05 16.69 2-Aminoadipic acid 18.43 19.36 19.47 19.12 19.34 19.4 19.35 19.55 19.35 19.7 19.16 19.19 19.3 19.6 19.84 19.71 Dihydroxyacetone phosphate 13.8 13.24 13.52 12.92 13.13 13.36 Glycerol 1-phosphate 19.09 20.02 17.69 20.71 20.83 21.57 21.95 21.49 21.85 22.56 21.53 23.52 22.84 22.53 22.51 22.22 2-Phosphoglyceric acid 14.98 15.1 14.86 15.28 14.79 12.33 15.43 14.15 16.19 15.81 13.03 13.29 15.34 14.59 O-Phosphocolamine 19.07 19.55 19.79 19.76 19.68 19.54 19.77 19.5 19.69 19.69 19.68 20.36 19.89 19.93 19.91 19.18 Gentisic acid 12.61 13.1 13.26 14.08 13.59 13.46 12.66 13.76 12.06 Hypoxanthine 20.3 20.55 20.41 20.36 20.28 20.59 20.72 19.63 19.5 18.82 19.67 19.96 18.99 19.14 19.63 19.05 Citric acid/isocitric acid 17.11 17.69 18.24 15.93 15.11 16.39 15.27 15.16 15.64 15.06 15.12 14.94 15.8 15.33 16.09 16.47 deuterated Myristic Acid (RTL std) 21.84 22.22 22.26 22.11 21.95 22 22.18 22.26 22 22.02 21.69 22.11 22.08 22.24 22.19 22.25 Dehydroascorbic acid 17.48 18.31 18.47 17.91 18.59 18.26 18.48 18.26 17.5 16.73 16.98 18.35 17.44 17.32 17.66 17.98 Myristic acid or Pentadecanol 18.16 17.84 18.25 18.2 17.8 18.51 18.28 18.47 17.97 18.07 17.71 18.05 18.13 18.37 18.24 17.68 Lysine 17.38 19.13 18.7 17.81 18.27 16.63 18.93 17.86 15.02 14.1 15.87 17.36 15.66 13.62 17.17 16.32 Fructose or similar ketohexose 18.4 17.3 18.4 18.28 17.75 17.16 17.76 17.88 20.66 22.92 22.33 19.22 23.55 23.25 23.81 23.12 Tyrosine 16.34 16.73 16.27 16.67 16.97 17.12 15.48 16.76 15.7 15.57 15 15.05 15.65 14.96 Glucose and other aldohexoses 24.38 24.66 24.84 24.26 24.63 24.85 24.43 24.34 26.18 25.05 25.81 25.88 26.21 25.77 25.74 25.66 Tyramine 14.62 12.33 C19 hydrocarbon 14.81 14.61 14.63 14.46 14.39 14.58 14.33 15.39 14.49 15.03 Hexitols 17.25 17.81 18.21 16.74 15.57 15.57 17.93 16.69 19.92 22.03 21.33 18.44 22.17 22.29 22.73 21.85 Hexadecanol/Pentadecanoic acid 15.49 15.48 15.96 15.42 15.21 15.39 15.61 15.09 14.94 15.06 14.46 14.72 14.37 15.13 15.23 14.56 Pantothenic acid 16.33 16.03 17.64 16.9 16.56 16.53 17.53 16.67 16.34 15.11 15.47 16.93 14.72 15.93 14.92 14.85 Xanthine 17.88 18.06 18.33 17.71 16.17 16.5 16.5 15.47 15.41 15.78 12.54 Aldohexoses (unoximated) 16.99 17.33 18.06 17.18 17.79 17.99 17.39 17.29 19.37 18.2 19.05 18.78 19.68 19.17 19.06 18.62 Palmitoleic acid 15.23 16.22 15.59 17.08 16.59 14.37 Palmitic acid 23.03 23.01 23.41 23.1 23.07 22.94 23.17 22.79 23.18 22.79 22.84 23.29 22.96 23.05 23.03 22.49 Myoinositol 20.71 21.23 21.32 20.75 20.81 21.24 21.45 20.61 21.51 21.08 21.73 21.93 21.48 21.75 21.41 21.23 Aldopentose-5-phosphate 17.19 17.99 18.01 18.68 18.44 18.84 18.81 17.32 18.18 17.52 18.85 18.5 18.08 18.04 18.53 17.62 Ketopentose-5-phosphate 18.89 19.8 19.65 20.46 20.26 20.46 20.47 18.98 19.54 18.97 20.18 20.34 19.58 19.85 20.14 19.19 Hexosamine 15.29 15.53 15.73 15.47 15.54 15.84 15.69 14.09 16.9 16.47 15.87 16.29 16.81 15.77 16.23 15.78 Heptadecanoic acid/Octadecanol 18.51 18.27 18.6 18.14 18.15 18.05 18.53 17.92 18.97 18.47 18.24 18.53 18.39 18.39 18.44 17.67 Tetradecanedioic acid 14.89 14.43 12.01 16.29 15.82 15.28 15.36 Glutathione (reduced) 14.18 15.57 15.4 15.78 15.91 16.6 14.14 16.22 11.44 15.32 13.51 16.2 16.76 15.83 14.49 C22 hydrocarbon 13.8 14.39 14.67 Linoleic acid 21.96 21.3 22.35 22.54 21.65 22.25 21.9 21.34 22.34 22.75 22.86 22.58 22.38 22.56 22.81 21.9 Tryptophan 15.57 15.53 Oleic acid 21.22 21.08 21.57 21.35 21.1 21.74 21.46 20.79 21.15 21.61 21.91 21.57 21.11 21.71 21.78 20.81 Stearic acid 24.06 24 24.39 24.11 24.15 24.04 24.32 24.16 24.49 24.21 24.19 24.18 24.15 24.26 24.23 23.76 Fructose-6-phosphate 21.41 16.74 19.99 21.87 21.6 21.22 20.16 20.98 22.9 21.56 21.46 21.65 21.29 21.43 23.19 22.54 Glucose-6-phosphate or similar 20.22 16.31 18.81 20.41 21.01 19.99 19.44 20.31 21.65 21.13 21.22 21.19 20.9 20.89 22.11 21.44 Nonadecanoic acid 17.14 15.04 16.56 16.25 16.37 16.34 16.14 Arachidonic acid (also Eicosapentaenoic acid) 22.6 22.59 22.37 22 21.89 21.96 22.04 21.46 22.51 21.82 20.6 21.32 20.74 21.1 20.63 20.33 Myoinositol-2-phosphate 15.43 15.77 17.2 16.61 16.72 16.8 17.23 16.83 17.04 17.24 17.1 17 16.78 17.16 15.97 Gluconic acid-6-phosphate 13.13 13.29 16.61 15.46 16.62 14.27 16.83 15.78 14.31 15.7 16.11 17.16 14.8 13.3 Arachidic acid 17.88 16.7 16.55 16.41 15.91 15.85 16.21 16 17 16.2 16.43 16.51 16.51 16.66 16.57 15.67 Uridine/pseudouridine 15.28 14.55 16.01 16.66 17.01 16.07 17.35 16.64 16.5 16.3 16.76 17.8 16.35 16.94 17.13 16.9 O-Benzyltyrosine 14.4 15.07 14.97 15.04 14.54 14.56 14.95 14.94 14.69 15 15.09 15.19 15.08 beta-Monopalmitin 17.52 17.52 17.69 17.05 16.78 17.09 17.36 17.25 17.86 17.24 16.5 16.91 16.71 17.11 16.84 16.07 Docosahexaenoic acid 21.36 21.13 21.77 20.71 20.79 20.61 20.89 19.96 21.28 20.72 19.87 20.74 20.1 20.07 20.03 19.07 Inosine/Adenosine 24.36 23.77 24.57 24.51 24.7 24.47 24.93 24.51 24.44 24.1 24.3 24.8 24.38 24.2 24.87 24.2 alpha-Monopalmitin 21.59 21.63 21.6 21.36 21.47 21.51 21.6 21.79 21.48 21.56 21.47 21.52 21.48 21.43 21.78 21.11 N-Acetylneuraminic acid 16.73 16.57 16.44 17 16.56 16.75 17.44 16.23 17.6 15.95 15.58 18.45 16.29 15.89 16.26 13.65 Sucrose and similar disaccharides 14.87 16.54 15.58 15.24 15.05 15.69 15.75 15.7 15.56 15.86 14.95 Docosanoic acid 12.67 12.67 11.95 12.66 12.2 11.78 Fructose 1,6-bisphosphate 16.35 15.23 16.01 beta-Monostearin 19.34 19.41 19.36 19.05 19.1 18.86 19.49 19.53 19.37 19.33 19.13 19.22 19.22 19.25 19.62 18.65 Guanosine 14.64 15.16 15.52 Maltose or similar disaccharide 20.2 19.03 18.72 20.05 20.57 20.56 18.34 18.12 18.73 17.98 19.02 17.78 18.74 18.89 18.69 17.85 alpha-Monostearin 24.28 24.47 24.31 24.1 24.26 24.33 24.25 24.54 24.12 24.38 24.13 24.24 24.23 24.31 24.66 23.9 Squalene 15.99 15.52 16.98 16.7 16.15 16.13 17.08 16.46 16.19 15.6 16.17 16.99 17.31 16.48 17.16 16.47 Prunetin or similar isoflavone 11.68 12.45 12.21 13.09 12.44 13.35 12.29 Inosine 5'-monophosphate 13.8 19.21 15.79 17.76 19.68 Adenosine-5'-monophosphate 14.94 15.36 15.38 15.94 16.62 18.18 18.26 15.92 16.29 17.96 18.77 15.6 16.04 5-Cholesten-3-beta-7-alpha-diol 12.98 13.67 13.58 14.02 13.6 12.72 12.2 alpha-Tocopherol 15.02 16.13 17.09 16.43 16.06 16.73 16.62 16.4 16.9 17.07 16.75 16.48 16.48 16.85 16.77 16.32 Cholesterol 23.53 23.84 23.98 23.73 23.81 23.82 24.13 23.63 24.06 23.89 23.99 23.95 23.91 23.89 24.08 23.7 Campesterol 17.25 17.7 18.04 18.15 17.48 17.69 17.9 17.59 18.01 18.44 18.66 18.68 18.83 18.84 18.99 18.11 Chenodeoxycholic acid 18.09 18.05 19.15 16.2 15.88 18.6 16.68 16.18 beta-Sitosterol 16.68 16.67 17.06 17.33 16.73 17.06 16.5 16.98 17.36 17.44 17.61 17.48 17.81 17.64 18.21 15.44 Trisaccharide 20.92 17.11 17.22 20.53 20.42 20.54 11.09 19.17 19.93 18.83 19.58 19.11 19.41 20.69 19.86 19.35 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Glyoxylic acid C10 hydrocarbon Decamethyltetrasiloxane 2-Hydroxypyridine Pyruvic acid Phenol Lactic acid Hexanoic acid Alanine C11 hydrocarbon beta-Hydroxybutyric acid Dodecamethylpentasiloxane O-Methylphosphate Malonic acid C12 hydrocarbon Valine gamma-Hydroxybutyric acid Urea Benzoic acid Ethanolamine Phosphoric acid Glycerol C13 hydrocarbon Isoleucine/Leucine Proline Glycine Succinic acid Glyceric acid MSTFA artifact Uracil Fumaric acid Serine 6-Methyluracil Threonine Hydroquinone Tris Thymine Aspartic acid beta-Alanine or 3-Aminoisobutyric acid Aminomalonic acid Nicotinamide Malic acid C15 hydrocarbon Threitol/erythritol Methionine Glutamic acid Hydroxyprolines Glutamine 7H-Purine/Phenylalanine Creatinine Erythronic acid/Threonic acid 6-Hydroxynicotinic acid 1-Dodecanol Phosphoenolpyruvic acid 2-Hydroxybiphenyl Hypotaurine Phenylalanine 5-Aminovaleric acid N-Acetylaspartic acid trans,trans-Muconic acid Pyrophosphate Taurine Aldopentoses C17 hydrocarbon Pentitols 2-Aminoadipic acid Dihydroxyacetone phosphate Glycerol 1-phosphate 2-Phosphoglyceric acid O-Phosphocolamine Gentisic acid Hypoxanthine Citric acid/isocitric acid deuterated Myristic Acid (RTL std) Dehydroascorbic acid Myristic acid or Pentadecanol Lysine Fructose or similar ketohexose Tyrosine Glucose and other aldohexoses Tyramine C19 hydrocarbon Hexitols Hexadecanol/Pentadecanoic acid Pantothenic acid Xanthine Aldohexoses (unoximated) Palmitoleic acid Palmitic acid Myoinositol Aldopentose-5-phosphate Ketopentose-5-phosphate Hexosamine Heptadecanoic acid/Octadecanol Tetradecanedioic acid Glutathione (reduced) C22 hydrocarbon Linoleic acid Tryptophan Oleic acid Stearic acid Fructose-6-phosphate Glucose-6-phosphate or similar Nonadecanoic acid Arachidonic acid (also Eicosapentaenoic acid) Myoinositol-2-phosphate Gluconic acid-6-phosphate Arachidic acid Uridine/pseudouridine O-Benzyltyrosine beta-Monopalmitin Docosahexaenoic acid Inosine/Adenosine alpha-Monopalmitin N-Acetylneuraminic acid Sucrose and similar disaccharides Docosanoic acid Fructose 1,6-bisphosphate beta-Monostearin Guanosine Maltose or similar disaccharide alpha-Monostearin Squalene Prunetin or similar isoflavone Inosine 5'-monophosphate Adenosine-5'-monophosphate 5-Cholesten-3-beta-7-alpha-diol alpha-Tocopherol Cholesterol Campesterol Chenodeoxycholic acid beta-Sitosterol Trisaccharide METABOLITES_END #END