#METABOLOMICS WORKBENCH amroilaiwy_20160210_111644 STUDY_ID:ST000349 ANALYSIS_ID:AN000565 PROJECT_ID:PR000279 VERSION 1 CREATED_ON February 22, 2016, 7:39 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 qualitative 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, monte_willis@med.unc.edu PR:PHONE 210-596-0171 PR:FUNDING_SOURCE NIH, Fondation Leducq #STUDY ST:STUDY_TITLE Metabolomic analysis on samples from rats expressing human amylin (hepatic 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: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 Hepatic 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 - CTRL2 Genotype:WT SUBJECT_SAMPLE_FACTORS - SD4 Genotype:WT SUBJECT_SAMPLE_FACTORS - 2RT33 Genotype:WT SUBJECT_SAMPLE_FACTORS - 3RT25 Genotype:WT SUBJECT_SAMPLE_FACTORS - 3RT30 Genotype:WT SUBJECT_SAMPLE_FACTORS - SD1 Genotype:WT SUBJECT_SAMPLE_FACTORS - SD2 Genotype:WT SUBJECT_SAMPLE_FACTORS - 2RT32 Genotype:WT SUBJECT_SAMPLE_FACTORS - 14 Genotype:WT SUBJECT_SAMPLE_FACTORS - 3RT39 Genotype:WT SUBJECT_SAMPLE_FACTORS - 33 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 34 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 48 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 15 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 46 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 23 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 18 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 22 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 10 Genotype:HIP SUBJECT_SAMPLE_FACTORS - 32 Genotype:HIP #COLLECTION CO:COLLECTION_SUMMARY Hepatic tissue was harvested amd then flash frozen in a liquid nitrogen cooled CO:COLLECTION_SUMMARY biopress #TREATMENT TR:TREATMENT_SUMMARY Fraction of hepatic 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 CTRL2 SD4 2RT33 3RT25 3RT30 SD1 SD2 2RT32 14 3RT39 33 34 48 15 46 23 18 22 10 32 Factors Genotype:WT Genotype:WT 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 Genotype:HIP Genotype:HIP Decamethyltetrasiloxane 14.05 13.39 11.9 16.14 13.45 14.09 14.69 14.12 14.48 14.17 13.62 13.78 14.03 13.59 13.69 13.95 14.33 13.67 13.76 2-Hydroxypyridine 15.35 15.19 15.43 14.79 14.89 15.14 15.18 15.02 15.23 15.45 15.58 14.93 15.26 15.22 14.39 15.11 16.28 14.96 15.32 15.19 Pyruvic acid 14.68 13.62 13.85 13.28 14.22 14.28 13.96 14.33 14.71 14.53 13.99 14.03 13.38 12.08 Phenol 14.6 14.28 14.38 14.64 14.21 13.92 13.27 14.02 14.06 13.56 13.83 14.04 Lactic acid 24.11 23.85 23.15 23.62 23.11 23.78 23.49 22.87 23.88 24.08 23.02 22.67 22.24 23.73 22.46 22.22 22.26 22.68 22.26 23.04 C10 hydrocarbon 14.53 14.6 16.07 15.28 14.83 15.08 15.25 16.72 15.18 15.85 16.26 Alanine 20.45 20.48 20.04 19.28 20.75 20.54 18.12 19.9 21.38 20.97 18.21 19.51 19.36 20.73 19.25 19.29 19.28 18.48 18.14 19.83 C11 hydrocarbon 14.43 14.14 14.31 14.23 14.11 14.64 14.85 14.48 14.11 14.6 13.71 14.63 14.03 14.59 14.31 14.23 14.45 14.32 13.64 2-Hydroxybutyric acid 15.49 14.65 15.97 15.95 15.17 15.28 15.02 15.49 14.53 15.14 16.43 16.9 17.02 17.64 17.15 17.99 17.77 16.32 17.49 16.36 beta-Hydroxybutyric acid 18.89 20.23 19.42 19.1 18.59 18.89 20.02 19.67 19.7 19.37 22.34 21.21 22.5 20.03 21.42 22.65 22.22 21.75 21.78 20.87 2-Aminobutanoic acid 12.02 13.55 12.66 12.3 11.67 12.43 14.01 12.81 13.73 14.84 12.8 14.51 14.04 13.8 12.16 12.94 O-Methylphosphate 19.58 20.18 20 19.58 19.95 19.55 20.04 20.15 20.76 20.22 19.75 19.76 20.25 20.56 20.08 20.42 19.93 20.09 19.99 20.38 Malonic acid 17.01 17.01 17.47 17.81 16.8 17.31 17.61 16.7 17.63 17.31 16.91 16.73 17.82 17.57 17.11 17.65 16.88 17.77 17.02 17.5 Valine 17.93 18.46 18.48 18.44 18.98 19.15 17.62 18.2 19.08 18.98 19.25 19.33 19.21 19.33 19.35 19.77 19.09 18.68 18.26 18.94 C12 hydrocarbon 13.46 13.04 13.32 13.57 13.29 12.82 13.66 13.25 13.27 13.43 12.65 13.39 13.68 12.88 12.96 13.62 Urea 22.78 22.45 22.39 22.36 22.31 22.78 22.49 22.26 22.84 22.88 23.21 23.7 23.7 24.26 24.16 23.66 22.97 23.82 23.3 23.95 Benzoic acid 16.44 16.26 16.51 16.65 16.65 16.22 16.36 16.75 16.08 16.33 16.31 16.41 16.36 16.21 16.28 16.48 16.53 16.36 16.24 15.83 Ethanolamine 17.9 18.16 18.68 17.46 18.03 17.71 17.87 19.27 18.72 18.68 17.48 16.14 18.73 17.27 18.37 19.06 17.45 16.69 16.28 18.27 Pipecolic acid 15.58 15.22 14.56 Phosphoric acid 25.31 25.81 25.69 25.51 25.57 25.56 25.79 25.52 26.12 26.1 25.03 25.42 25.81 26.05 25.8 25.85 25.51 25.46 25.44 25.93 Glycerol 20.31 21.23 20.74 22.08 22.01 20.86 20.89 20.53 22.15 22.03 19.63 20.86 20.68 22.42 21.75 22.32 21.17 20.59 20.8 21.39 C13 hydrocarbon 15.12 15.24 15.47 14.93 15.55 15.62 15.49 15.42 15.31 15.11 14.96 14.77 15.09 15.11 15.1 15.63 15.13 15.43 15.21 15.11 Isoleucine/Leucine 18.42 17.81 18.19 18.24 18.27 19.12 19.91 18.4 18.21 18.75 19.03 18.74 18.67 19.03 18.69 17.54 18.03 18.08 Proline 16.75 15.93 16.71 15.47 16.97 16.45 14.4 16.73 16.74 17.15 15.77 16.64 17.09 17.03 16.36 17.63 16.14 15.54 15.66 16.25 Glycine 21.95 22.18 22.34 21.96 22.08 21.95 21.89 22.24 22.5 22.43 22.62 22.75 23.35 23.08 22.92 23.49 22.66 22.47 22.74 23.27 Succinic acid 18.83 19.9 17.28 17.87 17.36 18.48 20.24 16.55 18.56 18.92 18.41 19.04 19.24 19.18 21.14 18.52 18.57 19.77 18.32 Glyceric acid 15.03 14.38 14.15 14.98 15.26 14.71 15.89 14.77 15.84 16.44 MSTFA artifact 17.64 17.84 17.44 17.35 17.75 17.52 18.23 17.57 17.83 18.7 16.49 17.79 17.77 17.64 17.51 18.08 18.15 17.85 18.27 18.08 Uracil 15.89 17.12 16.71 14.73 16.92 15.89 17.01 16.93 17.47 16.47 16.7 16.91 17.36 17.61 17.22 18.74 17.97 17.45 17.35 19.12 Fumaric acid 18.74 18.33 18.53 18.38 18.56 18.29 18.93 18.36 19.7 18.85 18.93 19.63 18.77 20.05 19.49 19.42 19.13 19.18 19.75 19.72 Serine 19.36 19.46 20.02 19.03 20.16 19.89 18.85 20.22 20.48 20.45 17.75 17.87 18.63 17.93 17.97 19.24 18.42 16.66 17.62 19.51 Nonanoic acid 12.58 12.05 12.96 12.85 12.91 13.1 Threonine 19.42 19.35 19.79 19.43 19.9 20.04 19.38 20.04 20.39 20.38 18.04 18.02 19.04 18.62 18.18 19.09 18.32 17.49 17.77 19.58 Hydroquinone or Resorcinol 10.57 13.01 11.05 13.16 12.96 14.82 11.03 12.96 14.21 14.08 13.12 6-Methyluracil 13.88 13.9 13.76 14.56 13.97 15.28 14.33 15.19 14.59 12.08 14.04 12.73 13.32 Methionine 14.72 15.47 15.27 16.19 16.23 16.04 16.11 15.48 16.66 15.72 14.62 15.72 15.18 15.66 14.48 13.93 16.15 15.3 Aspartic acid 19.26 18.93 19.29 19.68 20.03 18.84 18.98 19.49 19.81 19.72 19.26 19.61 19.49 20.7 19.99 19.64 19.18 18.96 19.41 20.42 beta-Alanine 18.1 18.26 18.65 18.32 18.2 18.22 18.27 18.67 19.02 18.89 17.53 17.92 17.83 19.11 17.54 18.55 17.52 17.71 17.63 18.19 Threose/erythrose 13.76 14.05 14.83 14.22 15.54 15.67 16.38 15.62 14.26 14.35 15.51 Aminomalonic acid 18.69 19.01 19.15 18.74 19.45 18.69 19.06 19.16 19.45 19.73 19.56 19.89 20.43 20.07 19.33 20.35 19.52 19.22 20 20.18 Aspartic acid ??? 14.62 14.88 14.91 14.87 15.95 15.98 14.38 14.31 15.01 13.95 Nicotinamide 19.07 19.14 19.08 19.44 19.21 18.72 18.77 19.7 19.53 19.57 18.94 19.25 19.28 19.39 19.44 19.7 19.11 19.04 19.2 19.47 Malic acid 21.97 21.97 22.08 21.74 21.91 21.61 21.97 21.51 22.83 22.27 22.16 22.61 21.8 23.38 22.65 22.4 22.22 22.12 22.53 22.56 C15 hydrocarbon 15.74 15.61 15.66 15.5 15.89 15.74 15.55 15.73 15.64 15.9 15.68 15.8 15.5 15.81 15.9 15.96 15.92 15.93 15.84 15.8 Threitol/erythritol 14.64 15.07 13.66 13.26 14.5 16.02 14.45 13.37 13.63 14.8 14.97 14.74 14.19 14.16 Salicylic acid 12.66 12.49 12.91 12.05 13.16 11.4 Glutamic acid 21.97 22.2 22.26 22.54 21.91 22.03 22.17 21.98 21.89 22.12 21.02 21.5 21.81 21.53 21.25 22.06 21.69 21.65 21.7 22.49 Hydroxyprolines 14.17 13.95 13.65 14.12 15.18 15.67 15.07 16.34 15.28 16.01 15.06 15.34 15.26 14.92 Erythronic acid 13.65 14.9 14.63 13.16 13.51 14.67 14.01 13.93 13.95 14.42 14.73 13.35 13.61 13.23 14.31 14.09 Hexadecamethylheptasiloxane 13.5 13.16 12.01 12.84 7H-Purine/Phenylalanine 16.16 16.88 16.21 17.1 17.34 17.03 16.79 16.58 17.56 17.2 13.51 14.52 15.49 15.94 15.52 15.63 15.4 14.2 15.02 16.13 Cysteine/Creatinine 17.85 17.1 18.1 17.55 17.48 17.56 17.48 17.42 18.04 17.63 17.59 20.51 19.71 20.4 18.81 20.41 17.98 19.68 19.38 19.87 Threonic acid 14.34 13.32 12.76 13.65 12.83 13 13.82 12.35 13.14 11.7 2-Hydroxyglutaric acid 14.89 15.26 14.77 15.21 15.62 15.11 15.46 15.87 15.39 6-Hydroxynicotinic acid 14.83 12.9 14.47 14.85 13.83 13.28 12.98 13.14 Phosphoenolpyruvic acid 18.21 17.37 17.72 17.14 17.51 17.65 16.48 17.99 17.14 18.49 16.33 13.16 14.62 17.2 16.68 14.21 15.63 14.03 15.82 2-Hydroxybiphenyl 18.93 18.81 19.02 19.27 18.76 19.59 19.87 17.51 18.17 18.7 17.34 19.92 Hypotaurine 19.36 18.26 18.85 20.3 19.16 19.72 18.93 18.78 20.26 19.58 16.35 16.11 17.1 18.62 18.28 17.14 16.91 16.28 16.18 19.18 Phenylalanine 18.44 18.98 18.81 18.81 19.26 19.16 18.83 18.95 19.53 18.99 16.98 17.53 18.55 17.97 17.87 18.36 18.02 17.15 17.4 18.33 5-Aminovaleric acid 14.17 14.09 13.84 14.03 14.6 14.09 13.14 N-Acetylaspartic acid 17.43 16.38 15.13 15.68 15.83 14.53 15.23 15.16 13.47 15.01 15.39 13.83 15.7 14.31 14.78 14.17 16.32 trans,trans-Muconic acid 15.1 17.03 16.09 15.46 16.03 16.49 15.6 16.24 17.22 16.27 15.48 15.92 15.96 13.29 Pyrophosphate 15.05 16.15 16 15.86 15.87 14.6 14.73 15.13 15.75 16.05 14.97 15.22 15.78 16.18 15.79 16.04 16.15 14.7 14.03 15.54 Taurine 15.99 13.67 18.66 18.05 16.83 12.28 15.05 Aldopentoses 20.52 21.95 21.35 20.94 21.37 20.86 21.55 21.28 21.98 21.85 22.22 21.94 22.68 21.64 22.72 23.2 22.39 21.78 22.17 21.95 Cysteinesulfinic acid 12.62 13.85 14.32 19.22 18.89 19.36 19.35 19.08 19.21 18.56 18.36 18.7 18.29 Octadecamethyloctasiloxane 14.46 14.02 14.9 14.41 14.22 14.04 14.36 14.4 13.76 14.66 14.27 15.08 14.84 14.17 14.34 14.06 2-Aminoadipic acid 19.52 19.75 19.52 19.34 19.25 18.91 19.23 19.46 18.73 19.47 18.95 14.3 19.13 17.48 19.39 19.13 19.15 19.09 18.71 18.82 N-Methylglutamic acid 13.26 13.81 13.85 14.3 14.43 17.48 13.33 13.55 14.03 Pentitols 17.72 18.59 18.02 18.12 18.3 18.17 18.37 17.58 18.83 18.95 18.53 18.14 18.14 18.13 18.95 19.7 18.23 17.67 17.71 17.37 Glycerol 1-phosphate 24.19 23.75 24.49 25.24 24.78 23.14 23.69 24.57 23.78 24.21 22.6 22.69 23.76 24.3 23.32 23.34 22.1 22.6 22.5 23.97 Glutamine 20.74 15.76 19.03 21.82 15.79 18.24 21.58 22.14 21.64 18.45 21.34 19.7 18.64 21.63 21.09 20.76 2-Phosphoglyceric acid 16.51 15.17 15.54 13.84 15.15 16.54 14.27 12.93 Pentonic acids 13.05 12.65 12.63 12.52 12.32 12.7 13.46 14.29 13.59 13.58 13.22 13.83 12.77 13.56 12.96 12.96 N-Acetylglutamic acid 14.99 15.82 17.36 15.85 O-Phosphocolamine 18.69 19.18 19.24 19.34 18.98 18.79 19.29 19.47 19.44 19.86 18.61 18.7 19.36 20.65 19.11 19.6 19.12 19.34 18.89 21.29 Gentisic acid 17.17 16.98 17.69 17.14 16.69 16.78 16.85 17.13 15.97 17 17.24 17.25 17.33 17.14 16.69 17.02 Hypoxanthine 19.84 20.88 20.62 19.85 20.25 20.94 20.57 20.29 21.84 20.79 20.58 20.98 21.49 20.48 21.71 21.64 21.06 20.66 20.83 20.87 Epinephrine 20.08 17.82 17.69 Cysteinylglycine 13.33 15.23 15.65 Ornithine 19.83 18.61 19.17 18.65 20.2 19.28 18.94 20.35 20 19.65 20.29 21.05 20.64 21.65 20.94 21.06 19.08 20.19 20.41 19.79 5,6 - Dimethylbenzimidazole 18.01 16.74 16.9 14.99 15.76 16.09 17.38 16.96 16.07 16.44 deuterated Myristic Acid (RTL std) 22.16 22.24 22.22 22.18 22.31 22.01 22.18 22.21 22.14 22.3 22.03 22.14 22.15 22.36 22.14 22.27 22.13 22.07 22.14 22.18 Dehydroascorbic acid 20.94 21.4 21.47 20.49 20.77 20.61 20.93 20.8 21.5 21.56 18.35 19.15 18.2 19.66 18.43 18.37 18.78 19.42 18.84 19.35 Eicosamethylnonasiloxane 14.07 13.97 13.87 12.85 14.53 14.21 Myristic acid or Pentadecanol 17.31 17.55 17.67 17.53 17.78 17.28 17.61 17.26 17.31 18.3 17.63 17.52 17.6 17.75 17.97 17.92 17.38 17.73 17.6 17.57 Methionine sulfoxide 15.11 17.31 16.51 3,5-Dimethoxycinnamic acid 13.69 13.85 14.12 13.5 14.55 14.56 14.92 14.06 14 Fructose or similar ketohexose 18.33 18.47 18.34 18.35 18.53 18.46 18.86 17.67 19.48 19.39 17.45 15.05 16.53 18.22 18.12 17.92 16.47 13.51 16.93 Allantoin 14.79 14.14 14.3 14.45 14.19 14.14 12.96 14.88 12.69 12.02 13.48 Glucose and other aldohexoses 27.69 27.77 27.62 27.6 27.5 27.69 27.54 27.36 27.68 27.72 27.42 27.42 26.99 27.89 27.51 27.48 26.99 26.9 26.93 27.4 Histidine 15.75 14.79 15.99 14.91 13.12 Lysine 19.61 18.01 19.52 18.71 20.73 19.72 18.14 20.8 20.12 20.16 20.01 20.23 20.39 20.71 20.2 20.26 19.57 19.91 19.94 20.98 Hexuronic acid 14.94 15.88 17.14 17.46 17.09 16.97 15.99 17.88 16.51 15.75 18.41 18.8 18.52 17.9 17.74 17.66 17.75 18.68 18.39 16.39 Tyrosine 17.09 16.11 17.71 17.4 19.15 17.88 16.68 18.62 18.09 18.45 18.34 18.69 19.19 18.62 18.13 18.4 17.87 18.2 18.29 18.33 Pentadecanoic acid 15.89 16.55 16.55 16.43 16.7 16.54 16.81 16.23 16.64 16.85 16.11 15.8 16.54 15.84 16.25 15.84 Sedoheptulose or similar sugar 21.1 21.33 20.9 20.87 20.62 21.13 21.53 20.61 21.69 21.38 20.75 20.65 20.25 21.6 20.89 20.75 20.09 19.98 20.01 20.64 Gluconic acid or similar sugar acid 21.11 21.98 20.46 19.83 20.04 21.27 21.17 20.62 22.23 22.6 19.37 20.27 20.24 20.4 20.17 20.58 20.22 20.2 20.63 19.7 Pantothenic acid 15.07 16.73 15.22 16.18 16.63 15.97 15.81 16.88 16.88 15.38 15.71 17.46 16.88 16.5 16.61 16.2 14.69 14.59 16.82 Xanthine 20.54 20.87 20.83 20.48 21.05 21.09 20.24 20.6 21.74 21.62 20.21 19.88 20.6 18.54 20.27 20.57 20.15 19.53 19.53 20.81 Cytindine-5'-monophosphate 12.75 13.08 13.53 13.25 12.64 13.36 12.68 Palmitoleic acid 18.54 16.5 17.71 18.23 17.9 19.11 17.92 17.11 17.8 17.94 15.33 15.23 5-Hydroxylysine 13.44 14.28 14.25 14.45 14.63 14.48 13.89 14.76 14.8 11.78 13.63 13.3 13.9 13.1 12.98 Palmitic acid 23.86 24.13 23.61 23.88 23.86 24.36 24.26 23.78 24.11 24.28 23.31 23.14 23.5 23.59 23.49 23.56 23.49 23.3 23.36 23.45 Hexosamine 16.78 19.01 17.17 17.23 16.48 18.61 18.35 17.95 18.02 18.92 17.1 16.73 17.26 18.61 17.51 18.42 16.88 17.99 17.54 19.02 Myoinositol 22.03 21.98 22.03 21.92 21.83 21.88 22.11 21.89 22.07 22.19 22.15 22.15 22.14 22.92 22.24 22.44 22 22.24 21.84 22.94 Uric acid 16.35 14.14 14.3 15.68 15.86 15.41 14.72 15.47 14.09 16.72 14.45 15.08 13.04 13.01 13.72 16.19 Ketopentose-5-phosphate 16.54 15.62 16.58 16.81 15.16 15.06 14.27 16.25 14.3 15.94 15.17 15.69 17.15 17.29 16.26 16.07 16.25 17.33 16.44 16.85 Normetanephrine 13.43 12.56 13.23 12.62 12.46 Heptadecanoic acid/Octadecanol 18.01 18.4 18.2 18.12 17.95 18.22 18.6 18.27 18.33 18.41 18.41 18.42 18.71 18.83 18.62 18.66 18.59 18.66 18.71 18.57 N1-Methyltryptamine 12.54 12.82 12.91 11.93 12.98 13.87 Glutathione (reduced) 16.44 15.28 15.93 14.27 16.35 15.61 14.7 14.31 14.2 C22 hydrocarbon 13.85 12.97 13.55 Phytol 13.49 12.14 14.03 13.19 13.38 12.6 12.02 12.94 Spermidine 19.51 18.5 19.28 18.91 18.94 19.23 19.36 19.34 19.15 19.4 19.56 20.85 19.42 20.29 19.95 20.24 19.79 20 20.77 21.27 3-Indolelactic acid/tryptophan 15.46 15.34 15.56 16.12 15.66 15.52 16.13 15.88 13.14 14.1 13.5 14.78 Linoleic acid 20.63 21.79 20.53 21.28 21.16 21.52 21.64 20.65 22.44 22.47 20.07 20.95 20.83 20.5 21.23 21.64 21.13 21.13 21.15 20.65 Oleic acid 19.92 21.36 20.33 20.94 21.47 20.85 20.95 20.47 21.56 21.45 20.02 20.81 20.38 20.08 20.97 21.34 21.1 20.88 21.25 19.68 Stearic acid 23.53 23.65 23.74 23.55 23.6 23.68 23.71 23.63 23.65 23.63 23.82 23.76 23.85 24.15 23.7 23.8 24.09 23.81 23.78 23.77 Cystine 17.12 19.07 16.67 17.06 16.38 16.33 17.35 Glucose-6-phosphate or similar 20.54 16.85 18.37 19.06 17.35 17.85 17.53 17.37 17.7 18.49 16.62 15.87 14.63 19.61 15.9 15.25 15.11 14.4 18.06 2-Aminoethanethiol/Glycylphenylalanine 13.43 12.97 12.38 12 1-Eicosanol 14.65 14.78 16.12 15.26 Arachidonic acid (also Eicosapentaenoic acid) 20.75 21.49 20.94 21.15 21.11 21.09 21.2 20.96 21.99 21.57 19.68 20.76 20.7 21.11 20.47 20.81 20.78 20.65 20.89 20.59 Purine riboside 19.68 20.09 19.97 18.17 20.6 18.89 19.16 20.47 20.5 20.78 19.34 20.1 20.9 19.56 20.56 20.75 19.94 19.94 20.02 20.36 Myoinositol-2-phosphate 17.2 17.89 17.9 17.73 17.3 17.98 17.82 17.32 18.57 18.2 16.67 17.53 16.89 17.3 17.33 17.66 17.82 17.34 17.57 17.04 6-Phosphogluconic acid 16.05 15.92 14.81 14.92 17.3 18.96 17.17 13.14 15.97 16.48 16.67 16.89 16.21 17.33 17.66 17.82 17.34 15.97 Arachidic acid 15.23 14.22 13.18 17.07 17.05 15.25 14.92 15.16 15.16 16.6 15.59 16.33 16.98 15.73 16.14 15.79 15.76 16.34 16.01 15.81 Uridine/pseudouridine 20.4 20.78 21.01 21.08 20.26 21.26 21.56 20.62 21.46 20.68 19.02 18.18 18.59 18.92 19.3 19.68 19.75 18.94 18.9 19.24 Neohesperidin or similar flavonone 14.83 13.93 15.8 beta-Monopalmitin 16.34 15.67 16.57 16.2 15.9 16.45 15.74 15.62 16.46 15.14 16.65 15.5 17.17 16.62 16.83 16.84 17.14 16.62 17.2 Docosahexaenoic acid 17.88 19.18 19.17 18.7 19.94 18.56 19.5 19.26 20.06 19.35 18.99 20.3 21.08 20.51 20.64 20.64 20.34 20.5 20.43 20.53 Inosine/Adenosine 23.63 23.43 23.69 23.86 23.42 23.09 23.23 23.43 23.09 23.43 23.07 23.56 23.82 23.37 23.7 23.61 23.69 23.75 23.58 23.71 alpha-Monopalmitin 21.51 21.37 21.51 21.33 21.34 21.53 21.4 21.36 21.39 21.46 21.45 21.27 21.23 21.51 21.35 21.52 21.58 21.66 21.47 21.58 N-Acetylneuraminic acid 13.61 13.72 14.8 16 15.99 14.82 15.24 16.39 16.26 15.18 13.89 15.54 16.91 15.17 16.08 14.4 15.86 18.1 Docosanoic acid 10.93 11.1 12.22 12.27 12.84 11.34 11.26 12.46 Phytosphingosine 13.24 13.52 13.23 15.32 14.36 Xanthosine 18.67 17.16 16.1 19.46 19.29 16.95 17.1 17.5 16.57 18.81 12.86 14.73 14.02 13.82 14.24 14.88 12.56 14.21 beta-Monostearin 17.88 18.93 19.02 19 18.99 18.75 18.89 19.68 19.57 19.07 19.35 Disaccharide 20.88 21.79 21.37 21.64 21.1 22.05 21.52 21.93 22.13 21.47 19.08 16.16 20.7 17.59 18.72 18.43 20.95 18.92 19.63 21.19 Maltose or similar disaccharide 22.63 23.58 23.17 22.74 22.91 23.49 23.53 22.82 24.47 23.9 21.16 19.71 19.33 19.78 21.36 21.82 19.51 18.56 18.84 20.1 alpha-Monostearin 24.08 24.08 24.06 24.01 24.03 23.96 23.97 24.14 23.77 24.05 24.03 24.09 23.94 24.26 24.16 24.31 24.35 24.26 24.29 24.23 Uridine 5'-monophosphate 17.69 19.26 20.42 18.93 18.99 19.09 Squalene 16.38 16.3 16.93 15.72 16.17 16.62 16.02 16.23 17.02 17.7 19.57 20.42 19.71 18.15 17.9 18.99 Tetracosanoic acid 11.64 12.82 14.45 11.7 12.43 13.8 Isomaltose or similar disaccharide 15.09 15.9 15.55 15.15 15.18 16.13 15.83 15.44 17.19 16.13 15.67 16.14 16.32 17.11 16.52 16.54 15.72 16.14 15.21 16.63 Prunetin or similar isoflavone 12.69 12.78 12.41 Flavanoid or short-chain cholesterol ester 13.68 12.55 12.34 13.39 13.28 15.82 13.9 14.83 13.35 15.8 15.57 13.72 Adenosine-5'-monophosphate 12.37 14.48 15.62 13.6 14.93 17.69 16.96 18.23 16.42 16.03 15.94 18.03 17.5 16.69 5-Cholesten-3-beta-7-alpha-diol 16.3 13.97 15.84 13.23 alpha-Tocopherol 17.45 17.46 16.61 17.05 16.06 17.11 17.33 16.64 17.01 17.31 15.99 16.68 17.73 16.32 16.87 17.04 16.07 17.12 16.51 16.58 Cholesterol 24.47 24.74 24.61 24.41 24.5 24.53 24.61 24.57 24.88 24.66 24.3 24.38 24.57 24.83 24.41 24.46 24.52 24.75 24.5 24.93 5-alpha-Coprostanol or similar oxysterol 14.4 15.24 14.61 13.96 15.38 Campesterol 19.1 18.56 18.58 19.7 17.68 19.17 18.67 18.12 19.58 18.87 19.05 19.19 20.03 18.91 19.31 19.46 19.12 20 19.27 19.27 Cholic acid or similar bile acid 16.58 14.97 13.51 18.16 13.49 15.27 15.26 18.54 16.93 12.7 beta-Sitosterol 19.04 18.05 17.73 19.32 17.32 18.6 17.8 17.24 18.88 18.72 18.27 18.27 19.2 18.17 18.49 18.84 18.21 19.02 18.66 18.37 Melezitose 15.37 16.58 17.09 15.63 17.25 17.1 16.25 19.18 19.03 Trisaccharide 24.16 24.73 24.64 24.23 24.26 24.81 24.9 24.14 25.61 25.41 21.14 19.84 18.05 20.62 21.39 22.45 18.72 17.32 18.04 20.87 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Decamethyltetrasiloxane 2-Hydroxypyridine Pyruvic acid Phenol Lactic acid C10 hydrocarbon Alanine C11 hydrocarbon 2-Hydroxybutyric acid beta-Hydroxybutyric acid 2-Aminobutanoic acid O-Methylphosphate Malonic acid Valine C12 hydrocarbon Urea Benzoic acid Ethanolamine Pipecolic acid Phosphoric acid Glycerol C13 hydrocarbon Isoleucine/Leucine Proline Glycine Succinic acid Glyceric acid MSTFA artifact Uracil Fumaric acid Serine Nonanoic acid Threonine Hydroquinone or Resorcinol 6-Methyluracil Methionine Aspartic acid beta-Alanine Threose/erythrose Aminomalonic acid Aspartic acid ??? Nicotinamide Malic acid C15 hydrocarbon Threitol/erythritol Salicylic acid Glutamic acid Hydroxyprolines Erythronic acid Hexadecamethylheptasiloxane 7H-Purine/Phenylalanine Cysteine/Creatinine Threonic acid 2-Hydroxyglutaric acid 6-Hydroxynicotinic acid Phosphoenolpyruvic acid 2-Hydroxybiphenyl Hypotaurine Phenylalanine 5-Aminovaleric acid N-Acetylaspartic acid trans,trans-Muconic acid Pyrophosphate Taurine Aldopentoses Cysteinesulfinic acid Octadecamethyloctasiloxane 2-Aminoadipic acid N-Methylglutamic acid Pentitols Glycerol 1-phosphate Glutamine 2-Phosphoglyceric acid Pentonic acids N-Acetylglutamic acid O-Phosphocolamine Gentisic acid Hypoxanthine Epinephrine Cysteinylglycine Ornithine 5,6 - Dimethylbenzimidazole deuterated Myristic Acid (RTL std) Dehydroascorbic acid Eicosamethylnonasiloxane Myristic acid or Pentadecanol Methionine sulfoxide 3,5-Dimethoxycinnamic acid Fructose or similar ketohexose Allantoin Glucose and other aldohexoses Histidine Lysine Hexuronic acid Tyrosine Pentadecanoic acid Sedoheptulose or similar sugar Gluconic acid or similar sugar acid Pantothenic acid Xanthine Cytindine-5'-monophosphate Palmitoleic acid 5-Hydroxylysine Palmitic acid Hexosamine Myoinositol Uric acid Ketopentose-5-phosphate Normetanephrine Heptadecanoic acid/Octadecanol N1-Methyltryptamine Glutathione (reduced) C22 hydrocarbon Phytol Spermidine 3-Indolelactic acid/tryptophan Linoleic acid Oleic acid Stearic acid Cystine Glucose-6-phosphate or similar 2-Aminoethanethiol/Glycylphenylalanine 1-Eicosanol Arachidonic acid (also Eicosapentaenoic acid) Purine riboside Myoinositol-2-phosphate 6-Phosphogluconic acid Arachidic acid Uridine/pseudouridine Neohesperidin or similar flavonone beta-Monopalmitin Docosahexaenoic acid Inosine/Adenosine alpha-Monopalmitin N-Acetylneuraminic acid Docosanoic acid Phytosphingosine Xanthosine beta-Monostearin Disaccharide Maltose or similar disaccharide alpha-Monostearin Uridine 5'-monophosphate Squalene Tetracosanoic acid Isomaltose or similar disaccharide Prunetin or similar isoflavone Flavanoid or short-chain cholesterol ester Adenosine-5'-monophosphate 5-Cholesten-3-beta-7-alpha-diol alpha-Tocopherol Cholesterol 5-alpha-Coprostanol or similar oxysterol Campesterol Cholic acid or similar bile acid beta-Sitosterol Melezitose Trisaccharide METABOLITES_END #END