#METABOLOMICS WORKBENCH kenanazam_20171109_111107 DATATRACK_ID:1260 STUDY_ID:ST000893 ANALYSIS_ID:AN001455 PROJECT_ID:PR000622 VERSION 1 CREATED_ON November 9, 2017, 11:28 am #PROJECT PR:PROJECT_TITLE Analysis of the effects of Tyrosine Kinase Inhibitors Sunitinib and Erlotinib on PR:PROJECT_TITLE Heart, Muscle, Liver, and Serum Metabolism In Vivo using Non-Targeted PR:PROJECT_TITLE Metabolomics Analysis 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 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 Analysis of the effects of Tyrosine Kinase Inhibitors Sunitinib and Erlotinib on ST:STUDY_TITLE Heart, Metabolism In Vivo ST:STUDY_SUMMARY Background.More than 90 tyrosine kinases have been implicated in the ST:STUDY_SUMMARY pathogenesis of malignant transformation and tumor angiogenesis. Tyrosine kinase ST:STUDY_SUMMARY inhibitors (TKIs) have emerged as effective therapies in treating cancer by ST:STUDY_SUMMARY exploiting this kinase dependency. The tyrosine kinase inhibitor erlotinib ST:STUDY_SUMMARY targets epidermal growth factor receptor (EGFR), whereas sunitinib targets ST:STUDY_SUMMARY primarily vascular endothelial growth factor receptor (VEGRF) and ST:STUDY_SUMMARY platelet-derived growth factor receptor (PDGFR). TKIs impact the function of ST:STUDY_SUMMARY non-malignant cells had have on- and off-target toxicities, including ST:STUDY_SUMMARY cardiotoxicities. Most of the reports of sunitinib have identified cardiotoxic ST:STUDY_SUMMARY effects, whereas erlotinib was less often found to have these effects. We ST:STUDY_SUMMARY hypothesized that the deleterious effects of TKIs were related to their impact ST:STUDY_SUMMARY on cardiac metabolism. Methods. C57BL/6 mice (10/group) were treated with ST:STUDY_SUMMARY therapeutic doses of sunitinib (40 mg/kg), erlotinib (50 mg/kg), or vehicle ST:STUDY_SUMMARY daily for 2 weeks. Echocardiographic assessment of the heart in vivo identified ST:STUDY_SUMMARY significant systolic dysfunction consistent with cardiotoxicity compared to ST:STUDY_SUMMARY vehicle treated controls. Heart, skeletal muscle, liver, and serum were flash ST:STUDY_SUMMARY frozen and prepped for non-targeted GC-MS metabolomics analysis. Results. ST:STUDY_SUMMARY Compared to vehicle treated controls, sunitinib treated mice had significant ST:STUDY_SUMMARY decreases insystolic function, whereas erlotinib treated mice did not. ST:STUDY_SUMMARY Non-Targeted metabolomics analysis of heart identified identified significant ST:STUDY_SUMMARY decreases in Docosahexaenoic acid (DHA), Arachidonic Acid/Eicosapentaenoic acid ST:STUDY_SUMMARY (EPA), O-Phosphocolamine, and 6-Hydroxynicotinic acid after sunitinib treatment. ST:STUDY_SUMMARY DHA was significantly decreased in skeletal muscle (quadriceps femoris), with ST:STUDY_SUMMARY elevations in cholesterol were identified in liver and elevated ethanol amine in ST:STUDY_SUMMARY serum. In contrast, erlotinib affected only one metabolite elevated (spermidine ST:STUDY_SUMMARY significantly increased).Conclusions.Mice treated with sunitinib had exhibited ST:STUDY_SUMMARY systolic dysfunction within two weeks, with significantly lower heart and ST:STUDY_SUMMARY skeletal muscle levels of long chain omega-3 fatty acids docosahexaenoic acid ST:STUDY_SUMMARY (DHA), arachidonic acid (AA)/eicosapentaenoic acid (EPA) and increased serum ST:STUDY_SUMMARY O-Phosphocholine phospholipid. This is the first link between sunitinib-induced ST:STUDY_SUMMARY cardiotoxicity and depletion in the polyunsaturated fatty acids (PUFAs) and ST:STUDY_SUMMARY inflammatory mediators DHA and AA/EPA in the heart, possibly by affecting ST:STUDY_SUMMARY mitochondria function where they have vital roles on calcium channels. 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, Gastrocnemius Muscle, Liver, and Serum #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - H1 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H2 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H3 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H4 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H5 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H31 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H32 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H33 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H34 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H35 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - H16 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H17 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H18 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H19 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H20 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H36 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H37 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H38 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H39 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H40 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - H26 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H27 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H28 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H29 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H30 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H46 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H47 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H48 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H49 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - H50 Treatment:50mg/kg Erl #COLLECTION CO:COLLECTION_SUMMARY Cardiac (LV) tissue was harvested and immediately flash frozen in a liquid CO:COLLECTION_SUMMARY nitrogen cooled 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 ~20 s 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. #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, DB5-MS, 15 meters in CH:CHROMATOGRAPHY_SUMMARY length, 0.25 mm in diameter, with an 0.25-l m luminal film. Positive ions CH:CHROMATOGRAPHY_SUMMARY generated with conventional electron-ionization at 70 eV are scanned broadly CH:CHROMATOGRAPHY_SUMMARY from 600 to 50 m/z in the detector throughout the 45 min cycle 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 H2 H3 H4 H5 H31 H32 H33 H34 H35 H16 H17 H18 H19 H20 H36 H37 H38 H39 H40 H26 H27 H28 H29 H30 H46 H47 H48 H49 H50 Factors Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:PBS Ctl Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:40mg/kg Sun Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl Treatment:50mg/kg Erl 1-Eicosanol/Nonadecanoic acid 16.49 16.18 15.44 15.87 16.15 15.81 15.4 14.88 15.74 16.42 16.55 14.33 15.58 13.16 15.8 15.96 15.5 16.35 1,5-Anhydroglucitol 18.26 18.57 18.67 18.89 18.33 18.14 19.49 18.62 18.39 18.02 18.18 17.74 18.47 18.72 17.69 19.02 18.93 18.82 18.44 16.67 18.12 18.39 18.87 17.56 18.35 18.11 19.25 19.11 19.27 18.72 2-Aminoadipic acid 21.69 22.01 22.3 21.43 21.42 21.64 21.9 22.03 20.8 20.48 21.86 21.93 22.15 21.8 21.31 21.83 21.69 21.73 22.01 18.76 22.12 22.11 22.27 21.38 21.2 21.67 22.05 21.87 22.13 21.67 2-Hydroxyglutaric acid 13.22 14.22 12.45 12.51 12.58 11.8 14.32 13.37 14.26 13.58 14 14.12 12.33 12.77 12.68 12.53 13.17 12.77 2-Hydroxypyridine 18.08 18.72 18.67 18.24 17.73 18.13 18.23 19.1 18.03 18.67 18.04 17.98 19 18.66 17.86 18.36 18.14 20.2 18.36 17.33 18.56 18.54 18.64 18.93 17.95 18.62 18.79 18.97 18.66 17.96 3-Aminoisobutyric acid/beta-Alanine 15.39 14.57 13.44 15.34 15.53 14.65 3-Indolelactic acid/Tryptophan 14.48 15.34 13.6 13.58 14.27 14.81 13.1 13.72 13.57 13.9 12.57 13.89 13.93 13.91 14.67 13.37 14.36 3-Phosphoglyceric acid 15.63 15.69 16.25 13.72 13.12 14.98 16.4 15.6 13.08 13.75 13.55 15.8 14.55 14.84 12.87 15.34 14.27 15.35 16.43 13.72 16.8 14.4 15.34 15.1 16.49 16.15 16.07 15.73 4-Hydroxypyridine 16.12 15.56 16.01 15.97 17.13 16.41 16.26 15.84 16.92 16.31 5-alpha-Coprostanol or similar oxysterol 16.97 16.46 16.9 16.79 17.43 16.36 17 17.04 16.96 5'-Deoxy-5'-(methylthio) adenosine 14.55 13.16 14.45 13.42 13.55 13.98 15.11 15.65 14.02 14.37 13.1 14.26 14.08 14.62 14.41 12 15.06 13.84 14.2 13.75 12.76 14.46 14.9 14.84 6-Hydroxynicotinic acid 17.93 15.71 17.3 17.63 17.77 17.98 18.68 17.72 18.95 18.13 15.22 17.03 14.73 15.93 14.4 17.13 17.07 18.67 18.9 16.76 17.46 16.7 16.24 18.03 17.42 17.8 18.95 17.17 19.64 6-Methyluracil 14.79 13.38 13.82 13.9 14.64 13.66 15.26 13.71 12.95 12.51 13.92 13.46 13.83 13.23 13.89 15.56 13.3 13.23 15.12 13.79 14.42 Adenine 18.59 18.98 19.38 18.56 18.48 18.71 19.21 18.94 17.38 17.95 18.93 18.84 18.93 18.84 18.17 18.8 18.96 18.82 19.24 15.59 18.98 18.88 19.1 18.25 18.23 18.59 19.13 18.83 18.92 18.69 Adenosine-5-monophosphate 24.3 23.8 24.58 23.17 24.27 23.97 23.72 23.34 22.71 22.38 23.58 23.8 24.09 23.29 22.72 23.44 23.62 24.17 24.41 20 23.93 23.99 23.52 22.54 23.35 23.89 24.5 24.03 24.32 24.08 Adenosine/Inosine 20.85 19.99 21.33 17.62 20.07 19.08 17.86 18.8 20.21 16.97 21.84 18.11 20.45 19.38 19.56 18.11 18 18.88 20.88 16.41 21.42 20.16 17.75 20.66 18.66 21.1 18.48 18.5 18.83 19.88 Alanine 21.37 21.62 22.14 21.48 21.32 21.67 22 21.64 21.07 20.1 22.06 21.43 21.27 21.76 21.5 21.69 21.85 21.06 22.05 19.11 21.76 21.94 21.63 20.93 20.9 21.31 22.09 21.37 21.48 21.54 alpha-Monopalmitin 23.55 23.7 24.14 23.27 23.44 23.45 23.91 24.5 23.83 23.44 23.62 23.62 24.22 23.74 23.1 23.53 23.67 24.39 24.43 22.56 23.85 23.82 24.11 23.3 23.08 23.53 23.97 24.41 24.5 24.22 alpha-Monostearin 26.22 26.62 26.72 26.02 26.2 26.21 26.54 26.02 26.56 26.26 26.44 26.48 26.86 26.59 25.98 26.42 26.41 26.78 26.89 25.47 26.5 26.64 26.93 26.28 25.91 26.28 26.67 26.95 26.24 26.72 alpha-Tocopherol 16.15 15.63 16.26 15.69 15.9 16.32 16.47 14.58 12.74 12 16.15 16.12 13.9 15.97 12.98 16.17 16 13.93 16.24 16.19 16.14 16.17 15.53 16.53 15.69 14.46 15.82 15.17 Aminomalonic acid 14.91 16.67 17.27 17.97 17.99 17.68 16.6 17.08 17.86 18.52 18.21 17.92 17.76 17.29 17.54 Arachidic acid/ 1-Heneicosanol 18.01 17.71 18.19 18.01 16.63 17.38 18.06 17.58 16.38 15.45 18 17.2 18.36 17.59 17.15 17.62 17.65 16.87 18.52 17.91 17.83 17.77 17.46 16.59 18.23 17.75 18.2 17.87 18.52 Arachidonic acid (also Eicosapentaenoic acid) 19.84 18.28 19.18 19.18 19.19 19.16 19.03 18.66 20.1 19.06 19.09 18.59 17.98 17.6 16.84 18.35 18.82 19.23 19.63 17.39 19.27 18.23 18.16 15.7 19.18 19.26 18.72 19.58 18.71 20.2 Arginine 17.55 16.68 16.72 16.24 Asparagine 16.74 16.44 16.14 17.55 17.74 19.71 19.18 17.62 17.7 19.31 16.76 20.32 16.52 19.34 16.56 Aspartic acid 20.88 22.1 22.54 20.53 21.35 21.69 22.37 22.22 22.27 20.62 21.83 22.17 21.65 22.65 20.72 22 22.35 21.02 22.24 18.02 21.11 21.59 21.94 20.67 20.68 21.14 22.52 21.3 22.41 21.97 Benzoic acid 19.61 20.52 20.12 19.73 19.46 19.59 19.66 19.89 19.02 18.33 19.79 19.87 19.88 20.25 19.89 19.97 19.56 19.5 19.65 16.65 20.21 20.12 20.15 20.23 19.45 19.61 19.6 19.57 19.8 19.16 beta-Hydroxybutyric acid 19.58 20.23 20.49 19.26 19.6 19.92 18.93 19.63 19.27 18.03 19.85 19.78 20.27 20.54 17.34 20.08 19.52 20.39 19.27 17.6 19.26 20.04 20.82 20.41 19 19.94 19.91 19.63 20.37 19.14 beta-Monopalmitin 17.95 16.51 17.64 17.3 17.48 17.73 17.88 18.03 18.06 17.64 17.94 17.21 17.74 17.07 16.27 16.93 17.37 18.54 18.17 15.59 17.41 17.22 17.26 16.87 17.09 17.59 17.61 18.52 17.9 18.35 beta-Monostearin 20.81 20.66 21.25 20.47 20.64 20.53 21.13 21.52 21.06 20.64 20.82 20.84 21.18 20.9 20.16 20.75 20.85 21.37 21.44 19.23 20.94 20.97 21.11 20.42 20.05 20.63 21 21.56 21.54 21.26 beta-Sitosterol 17.11 18 17.95 15.35 16.3 17.75 18.21 16.21 15.24 17.07 18.75 18.47 16.92 15.26 14.15 17.51 17.58 16.22 13.57 17.98 18.81 18.41 14.17 16.51 17.04 17.89 17.34 18.3 C10 hydrocarbon 17.51 17.83 17.88 17.62 17.47 17.64 17.76 17.56 17.72 17.55 17.66 18.31 17.62 17.65 17.56 18.33 17.6 18.44 16.86 17.54 17.56 18.2 17.65 17.39 17.53 18.31 17.81 18.01 17.68 C11 hydrocarbon 15.83 16.76 15.68 15.84 17.52 17.6 15.58 17.44 15.03 15.83 15.98 15.87 15.94 18.29 15.52 16.09 15.65 17.37 15.66 14.46 16.61 16.32 15.86 16.54 17.1 16.08 15.28 17.04 15.48 17.27 C12 hydrocarbon 16.25 16.38 16.8 16.33 16.21 16.31 16.28 16.6 15.94 15.22 17.33 16.62 16.87 16.65 16.42 17.13 16.33 16.2 16.35 13.25 16.58 16.68 16.89 16.53 16.06 17.31 16.35 15.99 16.77 15.97 C13 hydrocarbon 18.36 18.87 18.86 18.11 18.31 18.27 18.33 18.26 17.33 17.12 18.57 18.64 18.96 18.86 18.5 18.67 18.33 18.31 18.46 15.59 18.83 18.8 18.93 18.72 17.9 18.52 18.36 18.18 18.53 18.17 C14 Hydrocarbon 16.8 15.74 17.65 16.69 16.67 17.22 16.52 17.57 15.76 17.13 16.27 17.67 17.37 17.24 17.95 16.66 17.37 16.87 16.99 17.61 17.4 17.4 16.42 17.55 17.26 17.12 17.97 16.4 C15 hydrocarbon 18.32 18.08 18.82 17.87 18.09 18.04 17.96 18.13 17.19 16.79 18.69 18.27 18.76 18.7 18.52 18.7 18.12 18.06 18.26 15.33 18.84 18.55 18.61 18.33 17.84 18.35 18.36 18.05 18.1 17.61 C16 Hydrocarbon 14.63 13.86 13.87 14.19 14.08 13.23 14.28 13.77 14.51 13.98 13.72 13.98 14.38 14.25 14.23 13.86 13.54 13.89 13.94 C17 hydrocarbon 16.77 17.96 16.97 17.13 17.32 17.48 17.27 17.04 16.63 16.07 16.92 16.77 16.83 17.23 17.53 16.76 16.7 17.16 16.81 14.65 16.63 16.85 18.12 16.75 17.03 16.78 16.57 17.05 16.47 17.02 C19 hydrocarbon 16.01 15.79 15.66 14.11 13.86 13.77 16.81 15.74 15.28 16.04 C20 Hydrocarbon 15.67 15.37 13.68 15.95 15.73 15.33 15.85 15.41 15.03 14.65 C21 Hydrocarbon 17.11 17.24 17.54 16.39 17.07 17.02 16.78 16.55 15.62 15.11 17.57 17.14 17.16 17.14 16.73 16.14 16.55 16.87 17.14 17.25 17.03 17.31 16.65 16.51 17.06 16.77 16.94 17.07 16.06 C22 hydrocarbon 16.89 15.36 14.89 17.12 16.69 16.52 15.59 17.23 16.04 16.02 C23 Hydrocarbon 15.48 15.23 14.3 14.85 15.35 15.11 16.08 13.81 13.73 15.73 C24 Hydrocarbon 15.68 15.61 15.97 15.99 15.67 15.38 15.87 15.67 15.8 C25 hydrocarbon 14.73 16.31 15.16 16.34 16.11 15.81 16.07 15.77 16.37 15.76 16.13 15.6 15.59 16.29 15.85 15.68 14.98 Campesterol 20.34 20.14 21.07 19.68 19.76 20.11 20.55 20.32 19.69 18.93 19.78 20.86 20.34 19.95 18.86 20.32 20.43 20.23 19.89 18.31 20.46 20.99 21.08 18.9 19.64 20.07 20.49 20.24 20.57 20.22 Chenodeoxycholic acid 17.09 16.64 18.72 17.69 16.24 20.01 Cholesterol 25.3 25.37 26.08 25.13 25 25.29 25.69 25.62 25.02 24.54 25.18 25.47 25.42 25.36 24 25.45 25.5 25.46 25.93 23.74 25.5 25.64 25.95 23.69 24.86 25.49 24.93 25.74 25.75 25.58 Citric acid/isocitric acid 21.76 21.58 21.95 22.36 21.73 22.38 22.22 21.97 20.66 21.07 21.27 21.95 20.35 22.23 20.32 22.59 22.12 21.89 22.3 19.35 19.45 22.54 22.75 20.9 22.14 22.04 22.68 22.23 22.77 21.36 Creatinine 22.26 23.08 23.42 22.21 21.86 22.11 23.1 22.94 19.75 21.54 22.9 22.79 23.35 23.32 22.27 22.7 23.15 22.14 23.36 17.82 22.96 22.94 23.27 22.5 22.01 21.94 23.48 22.73 23.02 23.07 Decanoic acid 14.58 13.33 13.99 12.9 13.34 14.43 14.56 Dehydroalanine (possibly from cysteine) 17.91 17.66 18.08 17.48 17.78 17.78 17.78 17.27 17.64 15.25 17.98 18.13 16.64 17.53 15.53 17.85 17.11 17.28 17.84 14.37 18.13 17.8 17.54 14.41 16.94 17.87 17.77 17.62 17.23 16.83 Dehydroascorbic acid (possibly alpha-ketoglutarate) 20.23 20.27 20.93 19.9 19.95 20.28 20.39 20.48 19.11 19.46 20.42 20.44 20.64 20.24 19.78 20.53 20.33 20.21 20.88 17.29 20.31 20.54 20.72 19.44 19.79 20.34 20.78 20.49 20.66 20.51 deuterated Myristic Acid (RTL std) 22.92 23.23 23.63 22.64 22.59 22.75 23.26 23.36 22.4 21.99 23.04 23.05 23.5 23.08 22.34 22.9 23.03 22.94 23.21 20.64 23.27 23.23 23.71 22.52 22.44 22.94 23.31 23.12 23.46 22.87 Diethanolamine 15.1 12.54 14.34 16.83 13.18 14.69 14.7 13.68 13.26 Dihydroxyacetone phosphate 16.7 15.89 16.11 16.46 17.46 16.78 17.17 17.2 Disaccharide 16.34 15.93 16.93 16.56 15.83 16.61 15.92 16.43 16.4 16.84 16.88 15.92 16.79 14.91 16.86 15.82 16.05 15.74 14.22 16.73 16.81 15.99 15.24 15.84 16.15 16.12 15.93 16.23 15.86 Docosahexaenoic acid 22.11 20.56 21.16 21.61 21.69 21.56 21.69 21.35 22.27 21.18 20.9 21.11 20.16 20.08 19.25 21.17 21.2 21.44 22.12 19.77 21.16 20.86 20.33 18.12 21.73 21.5 21.37 21.94 21.12 22.83 Docosanoic acid 12.51 11.69 11.94 12.58 12.1 11.87 13.07 12.13 13.37 14.8 12.19 12.06 12.02 13.42 Ethanolamine 16.59 15.97 15.93 16.49 16.25 16.39 16.18 17 18.39 17.79 16.1 15.84 15.48 15.4 15.95 16.05 16.24 17.34 16.6 16.23 16.17 15.08 15.88 15.23 16.44 15.66 16.18 17.05 16.33 16.91 Fructose or similar ketohexose 16.27 14.24 15.96 15.62 14.78 15.06 16.64 16.07 14.49 13.23 13.82 14.18 13.5 13.54 15.64 15.01 14.46 15.78 15.03 13.98 13.53 15.28 13.91 15.79 15.02 15.08 16.73 Fumaric acid 20.9 21.28 20.97 20.17 20.31 21.06 20.7 19.4 17.96 16.63 21.04 20.35 19.03 20.41 18.17 21.03 20.72 17.23 19.54 15.99 21.25 20.47 20.86 18.84 19.89 20.7 20.73 18.57 20.2 19.41 gamma-Tocopherol 13.78 11.62 13.85 12.75 12.72 12.76 11.73 Glucose and other aldohexoses 24.55 25.03 23.92 24.49 22.2 24.51 25.64 24.87 23.69 23.9 24.05 23.81 24.09 23.79 22.41 24.99 25.29 24.44 24.2 21.83 25.06 22.62 25.51 22.17 23.85 24.48 25.23 24.52 25.49 25.18 Glucose-6-phosphate or similar 18.79 18.75 17.24 19.51 17.41 18.31 20.26 19.68 19.74 18.48 16.48 17.82 15.23 18.15 17.77 18.39 18.96 19.41 20.23 18.56 18.4 17.11 17.07 14.53 19.21 17.89 19.72 19.65 18.79 19.22 Glutamic acid 23.39 24.83 24.38 23.51 23.42 24.38 24.86 24.94 23.6 22.93 24.55 24.01 24.21 24.96 23.7 24.96 24.83 23.17 25.11 20.31 24.97 23.39 24.62 23.27 23.96 24.13 25.18 23.54 24.99 24.05 Glutamine 19 23.75 23.03 18.78 19.74 20.99 20.59 22.16 17.55 16.12 22.33 22.35 23.24 23.54 23.29 22.69 20.92 18.47 21.43 16.31 23.63 23.62 23.87 22.18 18.57 21.48 20.95 19.29 23.39 18.8 Gly-Pro 13.11 13.86 13.68 Glycerol 22.87 23.39 23.45 24.73 23.16 21.05 23.25 24.87 25.24 22.82 22.55 23.94 18.34 22.44 24.6 25.24 24.12 Glycerol 1-phosphate 22.49 22.14 22.52 21.72 22.31 22.25 22.39 22.07 22.23 21.2 22.61 21.65 21.82 21.75 21.98 21.9 21.53 21.78 22.63 19.62 22.8 22.13 21.16 21.65 21.79 22.22 21.96 22.15 22.08 22.5 Glycine 19.26 21.53 20.8 18.95 19.49 19.88 20.45 20.33 20.81 18.21 20.21 20.2 20.05 21.31 20.64 20.69 19.62 19.3 20.66 17.55 20.63 20.36 21.06 20.43 19.41 19.99 20.18 20.04 20.84 19.59 Glycolic acid 17.11 17.3 14.61 16.66 15.8 15.75 16.8 17.21 16.95 15.92 Glyoxylic acid 15.96 16.73 14.13 15.19 15.91 16.73 14.61 15.93 14.21 15.96 15.9 Heptadecanoic acid/Octadecanol 18.67 17.95 18.49 18 18.12 17.88 18.77 18.3 18.03 17.45 18.18 18 18.66 17.95 17.75 18.03 18.47 18.37 18.97 16.17 18.23 18.2 18.55 17.69 17.35 18.63 18.36 18.68 18.46 18.8 Hexanoic acid (and/or Glycolic acid) 17.11 17.3 16.66 17.23 15.06 16.2 16.17 17.41 16.27 16.71 17.21 16.88 16.95 15.71 17.01 Hexitols 15.22 14.99 17.1 15.11 15.36 14.06 16.66 15.6 15.95 14.38 15.74 15.12 15.42 14.38 15.25 15.09 15.56 14.12 14.73 15.87 15.69 14.96 14.32 14.31 14.21 15.88 15.66 15.28 18.76 Histidine 18.71 19.07 19.35 19.41 18.76 19.28 19.46 18.75 Homoserine 16.62 16.49 16.95 16.17 16.22 16.27 16.8 16.78 15.65 15.46 16.55 16.43 16.97 16.77 16.38 16.52 16.59 16.82 16.69 13.88 16.61 16.59 16.98 16.83 15.88 16.56 16.61 16.96 17.02 16.93 Hydroxyprolines 15.45 15.71 15.78 16.11 Hypotaurine 20.18 20.82 20.24 19.93 20.06 20.3 20.55 19.8 18.27 18.58 20.55 20.28 18.74 20.12 19.59 20.29 19.45 18.75 19.96 16.38 20.21 20.08 19.89 18.65 19.95 20.3 19.87 19.44 19.55 19.81 Hypoxanthine 15.47 14.8 16 13.38 14.89 14.46 13.18 12.68 14.62 15.99 13.46 15.79 12.7 14.22 12.71 12.5 15.03 14.67 15.83 14.29 13.28 14.73 13.77 14.61 13.8 14.91 13.4 14.7 Inosine 5'-monophosphate 16.92 18.88 17.82 18.64 17.12 16.8 15.97 15.86 17.9 16.24 18.35 19.29 16.38 14.59 16.44 16.36 17.35 14.12 15.79 14.9 Inosine/Adenosine 18.49 17.22 19.16 15.14 18.61 17.69 15.77 13.75 18.43 19.18 15.41 18.23 15.4 17.32 14.52 14.94 14.83 18.02 14.91 17.94 17.39 15.92 17.75 17 17.59 16.21 16.42 16.68 17.27 Isoleucine/Leucine 16.76 17.19 14.72 14.66 16.03 15.63 16.55 14.55 16.65 16.29 17.15 15.9 16.79 15.76 16.01 16.5 16.26 16.89 16.5 14.64 15.97 15.84 14.94 16.82 14.87 Ketopentose-5-phosphate 15.3 15.47 16.63 15.67 15.61 15.84 16.56 15.99 15.52 16.98 15.35 16.01 16.68 16.33 15.06 14.62 15.28 17.09 16.13 16.06 Lactic acid 25.3 25.26 26.13 24.35 24.93 24.74 24.94 24.92 24.68 23.53 25.69 24.46 25.1 25.29 25.25 24.43 24.6 24.43 25.5 22.97 25.5 25.43 24.89 24.95 24.54 24.92 24.49 24.72 25.21 25.5 Linoleic acid 20.46 19.73 21.53 20.13 20.47 20.61 20.67 20.39 20.98 20.07 21.2 21.08 19.73 20.05 17.92 21.17 20.61 20.49 21.24 18.55 20.77 20.26 20.44 17.31 20.35 21.17 20.5 20.79 20.8 21.44 Lysine 21.5 21.91 22.09 20.9 20.92 21.59 21.62 22.53 20.32 19.45 22.18 22.89 21.99 22.38 21.92 22.37 21.81 21.04 21.99 18.28 22.21 22.49 22.09 20.9 21.17 21.9 21.69 21.25 22.25 21.11 Maleic acid 14.26 18.22 17.99 17.9 19.1 17.31 18.22 12.85 16.92 15.62 18 18.11 18.92 16.17 19.12 19.18 Malic acid 22.78 23.56 23.23 22.56 22.67 22.54 22.66 22.94 21.9 21.48 22.93 23.05 22.93 23.41 21.55 23.22 22.69 22.59 22.47 20.19 23.37 22.99 22.55 22.29 22.2 22.37 22.49 22.7 22.75 22.85 Methionine 15.2 17.4 16.94 14.71 14.91 15.58 17.54 17.11 15.56 14.77 16.68 15.34 16.13 16.82 16 15.47 16.94 14.79 16.99 16.88 16.14 16.77 14.57 15.01 17.95 15.95 17.18 16.57 Methionine sulfoxide 16.17 15.2 13.23 15.7 13.64 13.61 14.86 14.05 13.71 15.11 12.32 14.21 14.96 15.47 14.98 15.41 13.03 MSTFA artifact 18.74 19.7 19.43 19.05 18.76 19.16 18.64 19.46 18.7 18.95 18.91 19.13 19.33 19.28 18.82 19.07 18.67 19.18 18.45 16.9 19.63 19.37 19.28 19.81 18.72 18.97 19.27 19.25 19.32 18.47 Myoinositol 23.21 23.74 23.76 23.02 22.88 23.46 23.5 22.93 22.65 22.24 23.22 23.76 23.36 23.53 23.24 23.87 22.91 23.44 23.74 20.59 23 23.88 23.84 22.71 23.35 23.5 23.66 23.6 23.5 22.72 Myoinositol-2-phosphate 18.75 16.4 17.72 18.51 18.58 18.38 18.72 17.26 18.82 17.55 17.06 17.31 16.11 16.69 16.07 17.17 18.05 18.51 18.77 17.13 17.26 17.74 17.25 15.47 18.28 18.04 18.17 18.56 17.59 18.49 Myristic acid or Pentadecanol 19.42 19.08 19.86 18.74 18.88 18.76 19.47 19.06 18.37 17.87 19.43 18.98 19.89 19.21 18.68 18.94 19.39 19.2 19.52 16.84 19.36 19.13 19.46 19.25 18.12 19.44 19.1 19.31 19.44 19.33 N-Acetylneuraminic acid 15.19 14.35 15.58 15.51 13.13 15.18 14.46 15.06 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 12.62 12.92 12.85 12.33 12.04 12.24 13.03 12.69 11.84 11.8 12.76 11.93 12.73 13.69 12.45 11.56 13.66 12.69 Nicotinamide 17.52 17.65 18.02 16.93 17.19 17.53 17.11 17.26 16.57 16.25 18.09 17.73 18.37 16.85 16.8 17.35 16.77 16.8 17.63 14.29 18.91 17.93 16.97 16.77 16.8 17.46 18.12 17.11 17.35 17.42 Nicotinic acid 16.78 14.47 16.08 16.48 16.29 Nonanoic acid 13.95 12.98 12.94 13.93 O-Methylphosphate 17.16 15.78 16.66 18.01 16.83 17.32 18.39 18.78 17.76 17.78 16.39 16.87 15.38 16.94 15.52 18.41 17.08 18.22 17.71 16.38 16.71 16.6 17.73 16.37 17.59 16.93 16.96 17.99 17.8 18.21 O-Phosphocolamine 21.2 21.28 20.8 21.11 21.09 21.54 20.87 20.8 21.08 20.04 20.35 20.92 19.8 20.77 20.06 21.15 20.15 21.24 20.13 18.85 20.96 20.94 20.41 19.72 21.1 21.5 20.37 21.08 20.11 20.61 Oleic acid 19 18.48 20.24 18.64 18.8 19.15 18.74 19.23 18.09 19.2 19.14 18.12 18.69 16.77 16.92 18.59 19.15 19.38 19.83 17.88 19.46 17.78 18.92 17.25 18.54 19.27 18.71 17.66 19.33 19.9 p-Hydroxyphenyllactic acid 13.52 13.54 12.99 13.12 13.41 12.55 14.13 Palmitic acid 23.67 23.78 24.27 23.21 23.89 23.64 23.72 23.97 23.84 23.28 23.93 23.86 24.27 23.95 23.59 23.87 23.56 24.25 23.99 21.85 24.04 23.9 24.21 23.75 23.35 23.58 24.06 24.43 24.04 23.86 Palmitoleic acid 14.29 14.57 15 12.89 15.81 15.88 12.33 15.48 15.41 Pantothenic acid 19.75 19.62 20.02 19.33 19.23 19.58 20.12 20.03 18.73 19.24 19.6 18.55 19.32 19.26 18.4 20.1 20.01 20.05 19.71 17.5 19.54 19.41 19.73 18.46 19 19.85 20.27 20.05 19.78 20.21 Pentadecanoic acid/Hexadecanol 17.74 18.3 17.66 17.77 16.42 17.8 17.99 16.71 16.91 17.44 17.18 17.71 17.63 15.83 18.01 18.52 17.85 15.04 18 17.16 18.86 16.39 16.76 17.68 18.22 17.9 18.42 18.18 Pentitols 16.12 14.84 17.17 16.7 16.94 17.61 18.2 17.48 17.81 16.58 18.74 16.17 17.6 16.89 17.07 17.69 16.67 18.38 18.76 17.88 17.02 16.84 17.3 17.29 17.29 16.39 17.77 17.84 18.11 Phenol 20.36 20.54 19.99 18.38 17.28 17.08 17.55 17.89 16.49 16.73 21.72 20.52 19.49 18.73 17.97 17.87 17.57 17.09 17.9 15.07 22.49 19.85 19.68 19.2 17.04 17.43 17.7 17.69 17.52 17.58 Phenylalanine 15.21 18.42 18.45 16.39 16.11 17.09 18.25 18.67 17.75 16.76 18.17 17.92 17.86 18.57 17.28 18.06 18.21 16.06 18.4 13.33 18.37 17.51 18.19 16.61 16.7 16.8 18.74 16.52 18.25 17.73 Phosphoenolpyruvic acid 12.85 12.21 12.83 12.8 14.9 14.25 12.7 12.67 12.5 12.11 12.73 13.22 13.51 12.16 13.47 13.52 14.17 Phosphoric acid 26.66 26.93 27.01 26.14 26.66 26.6 26.45 26.36 25.91 25.45 26.84 26.68 26.69 26.68 26.3 26.57 26.23 26.42 26.68 24.07 26.87 26.95 26.67 26.47 26.2 26.75 26.8 26.52 26.76 26.52 possibly Erythritol/Theitol 15.71 15.87 15.63 15.48 15.88 15.46 14.03 16.16 16.54 16.31 16.03 16.14 15.44 15.76 16.63 16.44 16.33 15.17 16.11 15.88 15.06 15.26 Prunetin or similar isoflavone 12.98 13.23 14.1 12.52 13.16 12.99 13.7 14.3 13.97 13.12 13.01 13.18 13.52 13.27 11.95 13.33 12.99 14.97 14.51 11.1 14.06 13.16 13.9 12.37 12.43 13.01 13.56 15.3 14.21 13.73 Pseudouridine 15.38 15.02 15.93 14.64 15.06 15.52 15.03 14.88 15.25 15.43 14.35 15.36 13.73 13.88 14.59 15.06 15.15 14.77 15.03 15.31 15.97 14.77 15.54 14.98 15.2 15.02 Putrescine 16.48 15.47 15.76 14.71 15.19 16.15 14.64 15.58 Pyrophosphate 19.73 18.38 20.87 21.15 19.27 20.4 22.44 22.13 18.36 19.47 19.83 20.89 18.95 21.73 18.99 22.46 21.59 21.36 21.83 16.26 18.14 21 22.13 17.62 20.59 21.01 21.18 20.83 22.68 20.46 Pyrrole -2-carboxylic acid 13.2 13.09 12.77 14.37 13.69 12.78 12.64 13.17 12.62 14.94 13.78 13.28 13.65 14.07 13.8 13.26 13.21 14.08 14.08 14.03 Pyruvic acid 15.98 16.69 16.18 16.07 16.24 16.33 15.54 15.8 15.92 14.42 15.73 16.49 16.04 15.43 15.54 16.2 15.83 16.1 16.14 15.4 15.59 15.6 15.73 16.02 15.92 15.68 15.83 16.24 16.07 Serine 19.41 21.67 21.27 18.74 19.71 20.41 21.05 21.33 17.11 18.17 21.44 20.67 20.98 21.92 20.98 21.43 20.9 19.07 21.51 15.65 21.23 20.92 21.44 20.72 18.79 20.34 21.23 20.29 22.02 20.37 Siloxanes_R1 15.49 16.87 17.02 15.04 15.01 18.01 13.96 17.7 17.04 15.16 16.7 16.89 16.95 16.86 16.72 16.76 16.31 14.66 15.82 13.66 16.69 16.7 16.85 16.79 15 16.87 14.07 14.5 17.14 16.07 Siloxanes_R2 17.8 17.67 17.1 16.26 16.77 17.06 17.82 16.86 17.04 16.07 16.43 16.92 15.11 16.63 16.05 16.24 16.1 15.91 17.06 15.02 17.16 17.14 17.26 17.94 16.39 17.36 16.95 16.47 16.36 16.75 Siloxanes_R3 17.52 16.72 17.02 16.17 15.79 16.36 17.62 17.38 16.52 16.35 16.66 16.29 18.47 16.47 17 16.6 17.82 16.62 17.32 15.78 16.38 16.71 16.85 16.57 16.76 16.58 17.73 16.75 16.93 17.45 Siloxanes_R4 13.25 13.49 12.93 13.44 16.18 12.88 12.5 13.19 14.43 11.58 12.24 12.23 13.86 13.28 12.83 13.13 13.48 Siloxanes_R5 17.13 18.48 17.9 16.42 16.94 16.73 17.56 18.02 16.74 15.8 17.59 17.41 17.41 16.91 17.15 16.8 16.53 15.41 17.68 15.39 17.24 18.09 17.83 18.08 15.46 17.72 17.78 17.07 17.17 16.32 Siloxanes_R6 15.72 15.54 16.01 14.54 15.16 15.11 15.58 15.71 14.79 13.72 15.26 14.37 14.24 16.21 15 13.18 13.95 12.61 14.5 13.37 14.58 16.01 15.96 16.81 13.6 16.64 15.51 15.05 15.13 13.78 Siloxanes_R7 14.95 15.04 15.32 13.99 14.82 14.44 14.77 14.58 13.95 13.24 14.18 13.57 13.1 13.74 13.52 12.92 12.97 13.87 12.18 13.26 14.69 15.11 15.39 13.29 15.62 15.04 15.13 14.21 Siloxanes_R8 14.21 13.76 14.02 14.23 Spermidine 17.13 18.86 18.72 17 17.64 16.52 17.19 18.37 16.45 17.27 18.8 18.9 18.84 18.97 17.68 17.93 17.5 17.19 18.46 15 18.8 18.88 18.6 17.93 17.96 17.91 17.7 17.92 18.68 17.49 Spermine 15.32 15.07 16.67 17.59 16.8 16.28 15.93 14.97 14.47 13.99 16.72 Squalene 19.95 19.51 19.71 19.62 19.27 19.63 19.87 19.64 18.8 17.98 19.74 18.97 18.85 19.37 18.18 19.8 19.75 19.64 20.41 16.89 19.74 19.36 19.5 17.92 19.01 19.86 20.03 19.86 20.04 19.89 Stearamide 17.97 13.3 16.68 17.24 18.34 16.49 16.75 17.2 18.93 19.11 16.37 16.76 16.06 16.33 16.11 16.82 19.16 17.48 13.99 16.17 15.69 15.55 16.84 16.29 17.02 17.12 16.4 18.05 Stearic acid 24.91 24.5 24.91 24.39 24.71 24.6 24.98 24.73 24.58 24.02 24.83 24.64 24.98 24.65 24.32 24.62 24.73 25.1 25.2 22.99 24.76 24.64 24.92 24.47 24.12 24.79 24.79 25.22 24.75 25.03 Succinic acid 22.71 22.38 23.32 22.14 22.51 22.58 22.44 22.1 22.49 20.9 22.81 21.74 22.05 22.6 21.81 22.26 22.25 22.05 22.78 20.32 22.23 22.78 22.49 22.24 21.88 22.7 22.34 22.29 22.53 22.7 Sucrose and similar disaccharides 15.71 13.85 17.31 14.99 14.99 14.31 13.52 13.89 18.58 17.41 13.77 13.7 12.39 14.27 14.77 14.26 13.73 16.17 15.99 14.8 13.43 14.09 14.88 14.76 Taurine 26.44 25.02 25.23 26.59 26.33 26.04 26.5 25.95 24.54 24.97 26.1 25.59 24.84 25.01 24.87 25.74 26.41 25.83 26.51 24.59 25.88 24.74 24.56 24.84 26.07 25.85 26.31 26.01 24.44 26.58 Threonic acid/erythronic acid 15.73 14.42 14.26 15.41 15.88 15.92 Threonine 19.62 20.98 21.1 18.79 18.97 19.56 20.75 20.92 18.59 17.5 21.13 20.52 20.28 21.27 20.56 20.98 20.65 18.18 20.87 12.04 20.88 20.55 21.07 20.13 18.52 18.83 20.65 19.73 21.12 19.92 Tiglic acid 14.24 13.78 13.95 13.37 13.91 13.76 13.9 13.58 13.73 Tris 17.14 19.34 17.32 19.69 Tryptamine/Norepinephrine 13.35 13.12 13.52 12.86 15.48 14.67 12.2 12.41 12.61 13.92 13.91 12.71 13.12 12.28 12.86 14.09 Tyrosine 18.12 17.86 19.23 17.59 16.64 17.85 18.95 19.68 16.45 15.48 18.92 17.86 18.19 17.93 17.99 18.47 18.6 16.68 18.67 13.08 19.16 18.3 18.48 17.52 17.01 17.91 19.37 18 19.04 17.68 Unknown-possibly propylene glycol 14.3 20.16 15.53 14.25 15.11 14.38 15.25 14.4 21.47 15.79 17.76 14.52 13.97 13.3 14.63 21.09 15.16 14.99 12.32 14.2 14.57 15.19 14.83 Uracil 13.52 15.61 15.31 14.56 14.97 13.58 15.05 13.94 15.15 13.81 14.58 15.72 15.61 15.48 14.74 12.81 14.8 15.13 14.34 13.55 14.22 14.66 Urea 23.83 23.82 21.73 23.37 23.05 23.51 24.56 24.13 23.16 22.25 24.34 23.67 23.49 23 22.84 23.94 23.99 23.33 23.27 20.35 24.01 23.98 24.09 22.83 22.91 23.5 24.31 23.78 23.48 23.87 Uric acid 15.74 15.56 16.1 14.29 14.45 14.9 14.9 15.05 15.29 16.23 15.05 15.77 14.82 14.33 14.24 16.24 16.03 14.64 15.23 14.1 13.03 13.88 Uridine 16.52 16.44 16.62 15.89 16.05 16.25 15.98 16.14 16.35 16.37 16.45 16.41 16.28 16.29 16.85 16.34 14.66 16.85 Valine 17.51 18.93 19.08 17.55 16.56 18.11 18.45 19 17.06 14.92 18.79 18.51 18.34 19.01 18.12 18.79 18.21 16.92 18.49 18.63 18.16 18.8 18.49 17.34 18.14 18.48 16.24 18.94 16.87 Xanthine (and/or Cytindine-5'-monophosphate) 16.35 13.61 16.44 15.56 15.76 14.4 15.53 15.62 15.94 15.71 14.54 13.44 14.12 15.01 15.32 14.86 16.02 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID CAS Fiehn_RetentionIndex 1,5-Anhydroglucitol 154-58-5 1514.56 1-Eicosanol/Nonadecanoic acid 629-96-9 2021.93 2-Aminoadipic acid 542-32-5 1372.69 2-Hydroxyglutaric acid 13095-48-2 1232.81 2-Hydroxypyridine 142-08-5 741.2 3-Aminoisobutyric acid/beta-Alanine 144-90-1 1087.69 3-Indolelactic acid/Tryptophan 1821-52-9 1884.27 3-Phosphoglyceric acid 820-11-1 1465.53 4-Hydroxypyridine 626-64-2 822.9 5-alpha-Coprostanol or similar oxysterol 80-97-7 2832.74 5'-Deoxy-5'-(methylthio) adenosine 2457-80-9 2462.22 6-Hydroxynicotinic acid 5006-66-6 1225.64 6-Methyluracil 626-48-2 1072.29 Adenine 73-24-5 1538.16 Adenosine/Inosine 58-61-7 2306.76 Adenosine-5-monophosphate 61-19-8 2717.71 Alanine 56-41-7 790.29 alpha-Monopalmitin 542-44-9 2260.94 alpha-Monostearin 123-94-4 2451.09 alpha-Tocopherol 10191-41-0 2800.22 Aminomalonic acid 1068-84-4 1127.84 Arachidic acid/ 1-Heneicosanol 506-30-9 2120.76 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 2050.05 Arginine 74-79-3 1488.28 Asparagine 70-47-3 1330.04 Aspartic acid 56-84-8 1177.93 Benzoic acid 65-85-0 920.64 beta-Hydroxybutyric acid 150-83-4 837.53 beta-Monopalmitin 23470-00-0 2227.43 beta-Monostearin 31566-31-1 2414.92 beta-Sitosterol 19044-06-5 3022.69 C10 hydrocarbon 761.01 C11 hydrocarbon 793.86 C12 hydrocarbon 895.87 C13 hydrocarbon 946.25 C14 Hydrocarbon 1077.51 C15 hydrocarbon 1153.19 C16 Hydrocarbon 1230.49 C17 hydrocarbon 1366.47 C19 hydrocarbon 1551.78 C20 Hydrocarbon 1636.09 C21 Hydrocarbon 1801.7 C22 hydrocarbon 1844.88 C23 Hydrocarbon 1980.32 C24 Hydrocarbon 2056.4 C25 hydrocarbon 2222.77 Campesterol 474-62-4 2925.84 Chenodeoxycholic acid 474-25-9 2949.55 Cholesterol 57-88-5 2821.11 Citric acid/isocitric acid 5949-29-1 1479.2 Creatinine 60-27-5 1214.9 Decanoic acid 334-48-5 1120.37 Dehydroalanine (possibly from cysteine) 52-90-4 870.01 Dehydroascorbic acid (possibly alpha-ketoglutarate) 490-83-5 1511.02 deuterated Myristic Acid (RTL std) 1497.24 Diethanolamine 111-42-2 1107.57 Dihydroxyacetone phosphate 62147-49-3 1414.2 Disaccharide 6138-23-4 2411.2 Docosahexaenoic acid 6217-54-5 2238.68 Docosanoic acid 112-85-6 2317.4 Ethanolamine 141-43-5 932.91 Fructose or similar ketohexose 57-48-7 1529.69 Fumaric acid 110-17-8 1013.17 gamma-Tocopherol 54-28-4 2663.78 Glucose and other aldohexoses 50-99-7 1556.28 Glucose-6-phosphate or similar 3672-15-9 1984.31 Glutamic acid 56-86-0 1279.28 Glutamine 56-85-9 1436.55 Glycerol 56-81-5 937.18 Glycerol 1-phosphate 34363-28-5 1419.46 Glycine 56-40-6 970.29 Glycolic acid 79-14-1 769.95 Glyoxylic acid 563-96-2 706.15 Gly-Pro 704-15-4 1626.73 Heptadecanoic acid/Octadecanol 506-12-7 1821.41 Hexanoic acid (and/or Glycolic acid) 142-62-1 769.41 Hexitols 87-78-5 1596.68 Histidine 5934-29-2 1585.7 Homoserine 672-15-1 1327.62 Hydroxyprolines 51-35-4 1134.06 Hypotaurine 300-84-5 1261.76 Hypoxanthine 68-94-0 1474.33 Inosine 5'-monophosphate 131-99-7 2645.72 Inosine/Adenosine 58-63-9 2243.43 Isoleucine/Leucine 443-79-8 957.35 Ketopentose-5-phosphate 60802-29-1 1770.45 Lactic acid 79-33-4 756.88 Linoleic acid 60-33-3 1890.4 Lysine 56-87-1 1588.04 Maleic acid 110-16-7 982.77 Malic acid 617-48-1 1145.17 Methionine 63-68-3 1179.68 Methionine sulfoxide 3226-65-1 1524.77 MSTFA artifact 996.01 Myoinositol 87-89-8 1757.07 Myoinositol-2-phosphate 103529-92-6 2082.68 Myristic acid or Pentadecanol 629-76-5 1518.28 N-Acetylneuraminic acid 131-48-6 2289.89 Nicotinamide 98-92-0 1147.91 Nicotinic acid 59-67-6 944.6 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 100-61-8 848.02 Nonanoic acid 112-05-0 1025.33 Oleic acid 112-80-1 1896.17 O-Methylphosphate 812-00-0 851.89 O-Phosphocolamine 1071-23-4 1444.14 Palmitic acid 57-10-3 1720.73 Palmitoleic acid 373-49-9 1699.17 Pantothenic acid 137-08-6 1659.02 Pentadecanoic acid/Hexadecanol 1002-84-2 1619.64 Pentitols 488-82-4 1375.05 Phenol 108-95-2 755.04 Phenylalanine 63-91-2 1289.49 Phosphoenolpyruvic acid 138-08-9 1255.92 Phosphoric acid 7664-38-2 936.88 p-Hydroxyphenyllactic acid 6482-98-0 1564.76 possibly Erythritol/Theitol 1161.34 Prunetin or similar isoflavone 552-59-0 2541.87 Pseudouridine 1445-07-4 2001.32 Putrescine 110-60-1 1401.12 Pyrophosphate 9/3/2466 1317.93 Pyrrole -2-carboxylic acid 634-97-9 1045.06 Pyruvic acid 127-17-3 752.54 Serine 56-45-1 1019.5 Siloxanes_R1 738.87 Siloxanes_R2 813.53 Siloxanes_R3 840.38 Siloxanes_R4 874.5 Siloxanes_R5 963.6 Siloxanes_R6 1124.59 Siloxanes_R7 1287.19 Siloxanes_R8 1590.17 Spermidine 124-20-9 1874.63 Spermine 71-44-3 2337.28 Squalene 111-02-4 2493.83 Stearamide 124-26-5 2123.49 Stearic acid 57-11-4 1922.33 Succinic acid 110-15-6 978.26 Sucrose and similar disaccharides 57-50-1 2298.6 Taurine 107-35-7 1331.39 Threonic acid/erythronic acid 55220-79-6 1036.15 Threonine 72-19-5 1043.84 Tiglic acid 80-59-1 744.19 Tris 1066.11 Tryptamine/Norepinephrine 61-54-1 1852.16 Tyrosine 60-18-4 1606.75 Unknown-possibly propylene glycol 713.41 Uracil 66-22-8 1000.15 Urea 57-13-6 915.79 Uric acid 69-93-2 1767.2 Uridine 58-96-8 2172.37 Valine 72-18-4 886.09 Xanthine (and/or Cytindine-5'-monophosphate) 69-89-6 1686.65 METABOLITES_END #END