#METABOLOMICS WORKBENCH kenanazam_20171109_155238_mwtab.txt DATATRACK_ID:1263 STUDY_ID:ST000896 ANALYSIS_ID:AN001458 PROJECT_ID:PR000622 VERSION 1 CREATED_ON November 9, 2017, 3:55 pm #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 Muscle 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 - M1 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M2 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M3 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M4 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M5 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M31 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M32 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M33 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M34 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M35 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - M16 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M17 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M18 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M19 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M20 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M36 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M37 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M38 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M39 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M40 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - M26 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M27 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M28 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M29 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M30 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M46 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M47 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M48 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M49 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - M50 Treatment:50mg/kg Erl #COLLECTION CO:COLLECTION_SUMMARY Skeletal muscle tissue was harvested and immediately flash frozen in a cryo tube CO:COLLECTION_SUMMARY in iquid nitrogen. Skeletal muscle tissue was harvested and immediately flash CO:COLLECTION_SUMMARY frozen in a cryo tube in iquid nitrogen. #TREATMENT TR:TREATMENT_SUMMARY Fraction of muscle 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 ~20 s and placed on dry ice/stored at - 80C. Fraction of TR:TREATMENT_SUMMARY muscle tissue weighed (~25-50 mg wet weight), then the finely cut up tissue TR:TREATMENT_SUMMARY quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, 0.3% TR:TREATMENT_SUMMARY formic acid) at a standard concentration of 25 mg/475 mcl buffer then fully TR:TREATMENT_SUMMARY homogenized on ice for ~20 s and placed on dry ice/stored at - 80C. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fraction of muscle tissue weighed (~25-50 mg wet weight), then the finely cut up SP:SAMPLEPREP_SUMMARY tissue quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, SP:SAMPLEPREP_SUMMARY 0.3% formic acid) at a standard concentration of 25 mg/475 mcl buffer then fully SP:SAMPLEPREP_SUMMARY homogenized on ice for ~20 s and placed on dry ice/stored at - 80C. Fraction of SP:SAMPLEPREP_SUMMARY muscle tissue weighed (~25-50 mg wet weight), then the finely cut up tissue SP:SAMPLEPREP_SUMMARY quickly added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, 0.3% SP:SAMPLEPREP_SUMMARY formic acid) at a standard concentration of 25 mg/475 mcl buffer then fully SP:SAMPLEPREP_SUMMARY homogenized on ice for ~20 s and placed on dry ice/stored at - 80C. The samples SP:SAMPLEPREP_SUMMARY were crash deprotonized by methanol precipitation and spiked with D27-deuterated SP:SAMPLEPREP_SUMMARY myristic acid (D27-C14:0) as an internal standard for retention-time locking and SP:SAMPLEPREP_SUMMARY dried. The trimethylsilyl-D27-C14:0 standard retention time (RT) was set at SP:SAMPLEPREP_SUMMARY 16.727 min. Reactive carbonyls were stabilized at 50C with methoxyamine SP:SAMPLEPREP_SUMMARY hydrochloride in dry pyridine. Metabolites were made volatile with TMS groups SP:SAMPLEPREP_SUMMARY using N-methyl-N-(trimethylsilyl) trifluoroacetamide or MSTFA with catalytic SP:SAMPLEPREP_SUMMARY trimethylchlorosilane at 50C. The samples were crash deprotonized by methanol SP:SAMPLEPREP_SUMMARY precipitation and spiked with D27-deuterated myristic acid (D27-C14:0) as an SP:SAMPLEPREP_SUMMARY internal standard for retention-time locking and dried. The SP:SAMPLEPREP_SUMMARY 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, 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 M1 M2 M3 M4 M5 M31 M32 M33 M34 M35 M16 M17 M18 M19 M20 M36 M37 M38 M39 M40 M26 M27 M28 M29 M30 M46 M47 M48 M49 M50 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 1,5-Anhydroglucitol 20.12 19.28 19.16 20.81 20.45 19.8 20.83 19.52 20.15 20.4 20.03 19.71 19.9 19.75 19.12 20.04 20.26 20.38 19.3 19.57 19.9 19.58 19.63 20.48 19.55 19.46 20.23 20.17 20.06 19.83 2-Aminoadipic acid 21.76 19.09 21.47 21.57 22.07 21.96 22.13 21.17 18.93 21.91 22.11 21.73 21.42 20.61 21.91 21.64 22.14 21.74 21.52 21.16 21.75 21.36 21.74 21.64 21.63 21.98 22.14 21.42 21.9 21.73 2-Hydroxypyridine 19.36 19.14 19 19.07 19.26 19.12 19.45 18.79 17.87 19.33 19.09 19.02 18.95 18.07 18.69 18.99 19.02 19.6 18.09 18.46 19.1 19.08 19.04 19.18 18.46 19 19.39 18.85 19.21 18.91 3-Aminoisobutyric acid/beta-Alanine 16.41 15.39 15.59 16.54 16.32 16.17 17.15 15.42 17.11 17.05 16.19 16.15 16.53 15.59 16.31 15.87 16.6 16.98 15.61 15.15 16.49 15.95 16.28 16.38 15.6 16.07 16.84 15.91 16.52 16.07 3-Phosphoglyceric acid 17.89 17.29 16.37 16.16 17.79 16.81 16.86 14.72 18.18 17.04 16.07 17.63 18.29 17.2 17.47 17.33 14.59 15.48 16.58 17.2 18.72 15.86 14.18 16.79 17.64 17.58 17.1 16.48 5'-Deoxy-5'-(methylthio) adenosine 15.74 14.12 15.11 14.85 14.93 13.61 14.33 15.57 15.23 13.79 6-Hydroxynicotinic acid 13.09 14.23 16.52 16.25 13.18 15.08 14.55 13.59 13.7 13.24 13.31 14.55 12.83 14.87 13.68 15.46 14.86 14.95 Acetoacetate/2-Aminoisobutanoic acid 16.62 16.92 17.28 16.57 16.53 16.02 Adenine 18.4 15.27 17.59 18 18.44 19.07 17.74 17.39 15.92 18.38 18.71 17.29 17.84 15.9 17.28 18.34 17.42 18.44 17.63 17.91 18.45 18.39 18.06 16.94 17.35 18.51 17.63 17.72 17.82 Adenosine-5-monophosphate 20.09 21.15 21.06 20.72 17.55 22.68 18.78 19.85 19.59 20.13 20.34 19.24 17.08 19.6 20.32 19.75 17.73 20.93 21.78 21.74 21.2 Adenosine/Inosine 16.35 16.2 15.67 15.08 16.36 17.09 16.37 16.05 17.19 16.35 15.88 15.2 15.59 15.2 16.67 16.22 15.03 16.03 13.38 16.21 16.34 15.26 15.54 17.56 16.22 16.38 15.66 17.44 15.88 15.82 Alanine 21.4 19.19 21.36 21.57 21.07 22.48 20.89 19.98 21.61 20.74 21.25 21.23 20.83 21.17 21.21 21.35 22.24 20.51 18.34 21.21 21.46 21.16 21.46 18.94 19.74 22.01 20.71 21.66 20.75 Aldopentoses 15.29 13.8 14.51 14.8 alpha Ketoglutaric acid 15.82 15.03 12.08 13.07 alpha-Monopalmitin 25.01 24.52 24.76 24.77 25 24.93 25.9 24.66 24.25 24.92 25.19 24.85 24.84 24.19 24.59 24.81 25.09 25.47 24.54 24.67 24.72 24.91 25.28 25.19 24.72 25.21 25.24 24.77 24.69 24.95 alpha-Monostearin 27.25 26.83 26.99 27.17 26.34 27.15 27.44 26.9 26.89 27.16 26.44 27.19 27.15 26.77 27.09 27.16 26.32 27.47 26.95 26.86 27.16 27.35 26.64 26.64 27.09 26.63 27.39 27.03 27.08 27.1 alpha-Tocopherol 14.23 13.54 15.48 14.85 14.66 13.95 13.83 15.46 13.77 14.43 14.12 13.77 13.64 14.64 14.23 13.85 13.4 14.26 12.83 12.87 Aminomalonic acid 18.99 18.1 19.49 18.99 19.47 20.14 18.11 19.64 18.45 17.99 18.34 17.76 19.02 19.58 18 20.19 18.5 18.57 17.96 18.86 18.96 18.38 18.43 19.38 19.35 19.61 17.68 Arachidic acid/ 1-Heneicosanol 18.53 18.83 17.58 18.44 18.15 18.88 17.9 16.19 18.61 18.36 18.28 18.23 17.29 17.97 18.46 19.18 18.2 18.14 18.04 18.37 17.2 18.58 17.01 18.31 18.65 18.77 17.59 18.24 18.81 Arachidonic acid (also Eicosapentaenoic acid) 15.68 19.34 19.76 16.13 17.26 19.2 18.52 18.18 20.19 17.53 18.64 16.29 17.02 18.55 17.93 16.89 16.9 17.39 16.42 18.6 16.86 17.16 17.13 19.65 17.85 19.83 17.75 18.76 18.5 16.98 Ascorbic acid/Isoascorbic acid 15.38 13.8 14.17 Asparagine 15.79 14 15.95 19.38 16.52 15.65 13.78 15.65 Aspartic acid 19.01 18.86 19.16 20.43 18.82 19.7 20.22 18.57 21.33 19.69 17.17 19.11 20.13 18.5 20.73 20.56 19.26 19.62 19.27 19.55 18.67 17.34 17.7 21.19 20.24 19.89 20.13 19.85 18.7 17.88 Benzoic acid 20.41 18.74 19.75 20.14 20.37 19.92 20.87 19.58 19.81 20.3 19.87 19.77 20.1 19.36 20.04 19.78 20.23 20.75 19.81 19.05 20.21 19.92 19.92 19.74 19.53 19.94 20.22 20.03 20.16 19.71 beta-Hydroxybutyric acid 20.13 18.36 19.42 20.27 20.83 20.17 19.7 18.4 20.01 19.36 19.78 19.38 19.72 19.34 18.38 19.42 19.23 20.6 18.83 18.93 19.5 18.89 18.68 21.14 19.5 19.85 20.13 18.83 19.68 19.11 beta-Monopalmitin 18.12 18.44 18.35 17.83 17.98 18.35 18.85 18.29 18.34 18.13 18.43 17.9 17.88 17.45 17.78 18.2 18.43 18.52 17.64 18.25 17.79 17.92 18.33 18.27 17.95 18.5 18.5 18.13 18.01 18.3 beta-Monostearin 21.93 21.38 21.84 21.88 21.95 21.89 22.5 21.78 21.18 22.07 22.09 21.87 21.79 21.15 21.7 21.95 22.16 22.43 21.6 21.6 21.9 21.87 21.94 21.89 21.86 22.29 22.24 21.82 21.81 22.01 beta-Sitosterol 17.6 15.44 17.76 17.13 17.49 17.74 18.44 15.62 15.12 17.56 18.16 17.84 17.19 14.92 17.5 16.26 17.41 17.75 15.63 17.3 17.34 16.97 17.44 17.12 16.71 17.13 17.73 16.03 16.84 16.86 C10 hydrocarbon 18.2 18.74 17.66 18.12 18 18.33 17.44 15.31 17.91 19.06 17.89 18.35 18.19 18.21 17.9 17.78 18.14 19.13 17.96 17.64 18.61 20.91 18.99 18.6 18.22 17.84 17.79 17.54 C11 hydrocarbon 17.12 17.72 14.25 17.08 14.54 17.71 14.25 14.15 16.28 15.96 16.13 17.04 16.16 15.77 16.4 17.33 17.67 18.85 16.69 17.87 16.07 13.56 15.28 17.69 17.3 18.35 18.68 15.97 C12 hydrocarbon 16.88 16.47 16.04 16.53 16.59 17.2 16.16 16.95 16.55 16.53 16.25 16.59 16.4 16.46 15.96 16.65 17.51 16.29 16.67 16.57 15.88 16.57 16.16 16.66 16.14 16.71 16 16.17 16.61 C13 hydrocarbon 18.22 17.75 17.66 18.01 18.05 18.51 17.56 17.2 18.01 17.97 17.83 17.97 17.06 17.99 17.74 18.04 18.27 17.61 17.72 17.82 17.64 17.99 17.57 17.81 17.8 18.28 17.56 17.83 18.14 C14 Hydrocarbon 17.76 17.08 17.06 17.61 17.37 16.26 16.76 14.94 17.33 17.27 17.08 17.33 15.76 17.3 16.82 17.49 17.45 16.94 17.11 16.61 16.84 17.39 16.79 17.13 17.16 17.68 16.9 17.55 17.26 C15 hydrocarbon 18.9 16.55 18.4 18.48 18.8 18.59 19.33 18.39 17.37 18.51 18.83 18.47 18.62 17.75 18.8 18.6 18.9 18.44 18.62 18.51 18.84 18.19 18.77 18.46 18.78 18.66 18.61 18.43 18.36 17.3 C16 Hydrocarbon 14.52 13.76 14.18 14.34 13.59 14.46 13.45 13.89 14.36 C17 hydrocarbon 17.32 17.16 16.89 18.06 18.19 16.89 16.7 16.72 17.25 17.94 16.87 16.9 17.66 16.94 17.79 16.94 17.36 16.89 16.61 17.38 16.92 17.07 13.93 18.08 18.07 18.62 16.69 17.1 C18 Hydrocarbon 15.55 15.5 15.35 15.2 C19 hydrocarbon 18.54 16.72 18.15 18.43 18.37 18.64 18.76 18.55 18.51 18.48 18.59 16.94 18.81 18.41 18.68 18.19 18.52 17.66 18.32 18.55 18.62 18.19 18.14 18.6 18.52 18.25 18.2 C20 Hydrocarbon 14.21 14.28 14.43 15.01 15.21 14.9 14.73 14.84 14.94 14.45 14.81 14.39 14.3 14.28 14.69 14.62 15.09 C21 Hydrocarbon 17.7 16.35 17.22 17.06 17.06 17.22 18 16.85 16.17 17.39 17.21 16.68 17.38 16.06 17.18 17.04 17.53 17.08 17.37 17.09 17.2 16.67 17.32 16.79 17.27 17.59 17.64 16.87 16.5 17.44 C22 hydrocarbon 17.31 16.02 16.17 16.69 17.41 16.08 15.73 16.45 17.08 16.75 15.25 17.14 17.36 16.98 16.51 17.04 16.58 16.75 16.41 15.53 17 C23 Hydrocarbon 15.84 15.04 14.96 15.78 15.7 15.34 15.73 14.07 15.07 15.28 15.6 13.95 15.76 15.12 15.06 15.45 15 14.3 14.56 15.81 15.05 15.6 C24 Hydrocarbon 15.76 14.07 15.32 14.64 15.74 14.95 14.89 15.23 15.16 15.22 15.54 14.89 15.03 C25 hydrocarbon 16.44 16.35 16.28 16.56 15.83 16.43 16.47 15.9 16.98 16.54 15.7 16.44 16.41 16.24 16.62 16.49 14.87 16.57 Campesterol 20.04 19.29 19.83 20.1 20.29 20.25 20.77 19.81 19.27 19.86 19.91 19.69 20.21 18.45 20.38 20.24 20.02 20.22 18.64 19.83 19.79 20.04 19.98 20.94 19.53 20.1 20.11 19.58 19.92 19.85 Carnitine 14.91 15.53 14.78 Carnosine 15.34 14.39 13.04 18.28 16.15 17.21 14.42 17.5 17.62 16.61 Cholesterol 25.21 24.56 25.31 25.85 25.37 26.29 26 24.76 24.77 25.58 25.1 25.16 25.14 24.19 26.13 25.87 25.16 25.58 24.56 25.26 25 25.05 25.31 25.62 25.78 25.34 25.38 25.74 25.39 24.85 Citric acid/isocitric acid 20 15.36 18.14 19.34 19.54 19.77 19.91 18.09 18.5 19.88 19.46 19.54 19.4 16.12 19.67 19.53 20.03 18.96 18.69 17.65 19.63 19.2 19.38 19.16 18.04 19.02 19.53 19.44 19.08 19.11 Creatinine 25.14 19.59 21.7 24.81 25.13 24.94 25.26 22.94 21.43 24.65 21.88 24.77 25.1 20.5 24.9 24.83 24.93 25.6 24.38 20.47 25.21 25.07 25.18 24.88 20.79 20.67 25.1 24.38 24.59 23.38 Decanoic acid 13.35 13.69 12.96 13.21 12.51 13.83 13.52 13.64 13.89 14.01 Dehydroalanine (possibly from cysteine) 16.78 17.38 17.78 17.43 16.91 18.22 16.58 15.81 17.78 16.16 17.31 16.91 15.38 17.29 16.96 17.48 15.5 16.38 16.53 16.94 15.2 17.8 17.32 16.46 15.99 15.16 15.38 Dehydroascorbic acid (possibly alpha-ketoglutarate) 19.08 17.05 20.26 18.46 19.18 19.05 19.15 18.52 17.11 19.31 18.74 18.47 19.93 17.38 19.12 18.83 18.65 18.85 19.17 18.3 18.78 18.49 19.2 19.83 17.93 20.16 19.03 19.44 19.04 18.82 deuterated Myristic Acid (RTL std) 24.03 22.61 23.62 23.67 23.92 23.81 24.35 23.43 23.04 23.93 23.79 23.62 23.72 22.71 23.8 23.58 23.95 24.24 23.4 23.35 23.78 23.62 23.56 23.48 23.5 23.81 24.03 23.6 23.82 23.57 Dihydroxyacetone phosphate 19.31 19.14 19.6 19.43 19.89 20.07 19.55 18.79 19.39 18.52 19.95 19.22 17.83 18.07 20.66 18.95 18.52 20.09 19.9 19.52 19.99 Disaccharide 17.48 15.59 17.19 16.42 17.35 17.23 16.9 16.23 17.58 15.98 16.99 16.48 17.61 16.15 16.74 16.89 17.98 16.28 16.52 15.47 16.51 16.44 18.05 18.05 17.86 16.8 16.7 16.72 16.4 18.93 Docosahexaenoic acid 18.72 20.85 21.04 18.65 19.29 21.14 20.98 20.01 21.45 20.32 20.61 18.76 19.18 19.84 18.1 19.64 19.36 19.63 18.49 20.36 19.12 19.56 18.79 21.46 19.31 21.07 19.98 20.48 20.37 19.76 Docosanoic acid 12.71 14.43 15.9 13.83 12.71 13.46 13.37 12.64 12.16 12.46 11.97 11.76 13.38 12.37 13.07 12.35 Erythritol/Theitol 16.32 16.42 16.67 16.49 17.14 16.44 16.55 16.46 16.36 15.3 16.02 16.41 16.03 16.37 16.12 Ethanolamine 17.2 15.57 14.57 15.74 19.96 15.26 13.26 14.41 16.87 15.78 14.12 13.54 14.63 15.6 17.89 14.14 14.64 16.69 18.13 18.18 15.41 16.63 14.58 13.19 Fructose or similar ketohexose 18.21 16.67 17.87 15.62 17.85 18.88 18.09 17.59 16.31 17.52 18.79 17.85 16.43 17.76 17.88 17 17.64 15.6 17.72 16.92 18.64 17.95 17.74 17.23 17.79 17.47 17.28 17.3 18.01 Fructose-6-phosphate 22.05 21.99 22.45 21.1 22.36 22.42 22.41 22.68 21.78 23.25 22.69 22.24 22.29 21.94 21.62 22.19 22.73 22.74 20.37 22.66 22.44 22.78 22.78 21.85 22.27 22.35 22.25 22.4 22.84 23.44 Fumaric acid 18.31 15.78 17.13 17.67 16.63 18.61 18.45 15.98 16.84 16.2 17.76 16.51 16.85 16.09 17.18 18.18 17.42 16.37 15.6 17.56 17.7 16.87 17.28 17.39 17.47 17.26 17.71 15.27 16.65 16.73 gamma-Hydroxybutyric acid 13.19 14.35 14.98 13.94 13.36 13.21 16.63 12.45 13.99 14.72 12.38 14.69 16.1 13.65 12.58 15.23 16.17 gamma-Tocopherol 12.86 14.37 12.53 12.98 12.1 12.28 12.87 13.91 13.57 12.51 12.56 13.44 13.39 Glucose and other aldohexoses 25.56 24.73 25.21 24.38 25.94 25.29 25.24 24.64 24.75 24.98 25.03 23.84 24.66 24.08 25.07 24.6 24.79 25.56 24.18 25.34 25.58 24.78 25.08 24.97 24.9 24.87 25 25.25 24.92 25.18 Glucose-6-phosphate or similar 23.3 23.29 24.44 22.68 24.05 23.7 24.39 24.49 23.45 24.98 24.24 23.94 23.94 23.61 22.77 23.89 24.59 24.81 21.54 24.96 24.21 24.94 24.34 23.51 23.55 24.15 24.07 24.21 24.4 25.22 Glutamic acid 22.23 20.64 22.37 22.7 21.72 22.94 20.8 19.7 22.21 20.81 22.22 22.04 21.17 22.22 22.39 22.27 22.19 21.5 20.49 22.04 20.93 21.08 23.11 21.12 21.46 22.58 21.53 22.16 20.83 Glutamine 21.77 19.79 21.59 22.19 21.68 21.76 21.07 21.58 20.71 21.72 21.97 18.62 21.77 21.9 21.36 22.18 21.16 18.54 21.23 22.01 21.41 22.39 20.1 19.98 22.2 21.85 21.92 20.54 Glutathione (reduced) 17.31 16.77 17.38 17.07 18.41 14.89 15.73 17.47 17.3 15.81 17.14 17.36 16.08 16.99 17.04 16.62 16.37 Gly-Pro 15.68 16.65 15.39 Glycerol 24.68 23.85 24.21 25.56 23.1 23.05 25.03 22.1 23.62 23.56 Glycerol 1-phosphate 22.5 21.82 22.72 21.92 22.26 22.94 23.19 22.85 22.49 23.25 23.06 21.94 22.79 21.02 22.39 22.43 22.42 23.09 20.43 23.25 22.48 23.19 23.21 23.01 22.22 22.45 22.52 22.37 22.88 22.6 Glycine 23.44 22.12 22.03 23.35 23.29 23.23 24.11 22.33 23.94 23.76 22.77 22.84 22.71 22.78 23.51 23.14 22.86 24.38 22.39 21.71 22.82 22.26 22.96 23.34 23.14 22.69 23.72 23.35 23.62 22.05 Glyoxylic acid 14.33 14.82 12.39 15.09 12.13 13.26 12.64 11.53 14.72 Heptadecanoic acid/Octadecanol 19.04 17.1 19 18.08 18.59 18.38 19.34 18.55 17.54 18.71 19 18.45 18.89 17.55 18.37 18.34 19.14 18.74 18.28 18.53 18.57 18 18.47 18.33 18.73 19.06 19.07 18.23 18.46 19.04 Hexanoic acid (and/or Glycolic acid) 17.19 15.85 17.2 14.62 15.9 16.48 16.8 16.71 15.85 16.8 15.47 Hexitols 16.97 16.26 17.51 17.12 16.68 16.89 17.45 17.16 17.36 16.75 17.29 17.24 17.34 16.73 17.17 17.32 16.8 16.85 17.3 17.76 16.76 17.33 17.2 17.15 16.53 16.84 16.65 16.61 17 16.8 Homoserine 17.91 16.54 17.82 17.16 17.59 17.3 18.27 17.46 17.14 17.57 17.8 17.37 17.72 16.35 17.24 17.43 17.97 17.77 17.15 18.14 17.47 17 17.67 17.15 17.75 17.34 18.01 17.17 17.45 17.84 Hydroxyprolines 15.3 15.61 15.12 15.06 15.5 15.43 16.21 15.5 15.36 15.83 15.73 14.94 15.53 16.62 15.65 15.98 16.3 16.35 15.71 14.57 16.4 15.48 15.64 15.93 Hypotaurine 18.39 16.38 17.4 17.65 18.21 19.17 16.27 17 18.09 16.65 17.85 16.38 17.49 18.13 15.69 17.77 17.5 17 16.7 17.63 19.82 14.04 15.79 18.35 Hypoxanthine 15.84 11.59 15.55 15.02 12.1 14.91 15.31 15.3 Inosine 5'-monophosphate 17.85 17.42 14.68 15.08 15.34 18.87 17.36 16.21 Inosine/Adenosine 14.52 14.02 15.72 15.54 15.1 14.16 13.44 14.38 16.09 12.38 15.9 14.78 15.48 14.14 15.57 15.83 16.26 Isoleucine/Leucine 17.88 15.09 15.59 18.16 17.78 17.64 17.98 17.19 17.39 17.85 17.49 17.64 17.31 16.49 17.33 17.79 16.98 18.28 16.39 15.3 17.65 17.21 17.02 18.98 16.37 17.03 17.65 17.11 17.74 16.87 Lactic acid 25.71 26.88 25.45 24.89 26.62 26.75 25.76 25.32 25.04 25.5 25.98 24.89 25.7 24.81 25.84 25.16 25.22 26.71 24.73 25.03 26.61 26.33 26.34 25.81 25.4 24.96 25.55 25.53 26.11 25.82 Lauric acid 15.37 16.96 14.96 Linoleic acid 18.5 19.81 20.82 17.54 18.82 20.06 18.1 17.44 20.57 19.09 19.51 19.61 19.56 21.16 17.94 17.45 17.53 17.58 19.24 18.14 18.21 19.6 20.22 19.52 21.49 18.35 20.24 18.32 18.11 Lysine 21.11 16.99 18.65 20.53 20.63 20.42 21.81 21.6 20.83 21.13 19.36 23.25 21.37 18.97 21.13 20.39 20.74 20.87 19.63 17.56 20.43 22.59 20.9 21.56 19.99 17 21.54 21.83 21.04 20.64 Malic acid 21.97 20.19 20.73 21.88 21.68 22.12 22.54 21.28 21.49 21.8 21.54 21.2 21.62 20.07 21.24 21.99 21.45 22.49 20.93 21.57 21.55 21.19 21.03 22.46 21.58 21.21 21.73 21.31 21.64 21.52 Malonic acid 14.71 14.58 15.1 14.87 14.29 14.47 13.76 12.74 14.33 15.04 13.99 Methionine 16.3 14.71 15.54 15.35 15.22 16.93 15.46 15.97 16.1 15.21 15.37 15.71 14.26 15.27 15.28 15.08 15.44 16.54 15.36 15.74 16.62 15.23 16.47 16.01 16.16 14.94 Methionine sulfoxide 14.7 15.59 14.74 14.22 16.2 15.91 15.12 15.65 15.36 14.5 15.03 15.18 16.33 15.78 14.74 12.69 15.27 15.74 15.32 15.9 13.35 16.63 15.19 15.89 15.5 MSTFA artifact 20.41 19.76 20.4 20.21 20.02 20.74 19.74 19.51 20.27 20.17 19.83 19.47 18.83 19.33 19.75 19.93 20.13 19.21 18.99 20.05 19.72 19.59 19.93 20.04 19.97 20.27 19.78 19.71 19.68 Myoinositol 22.88 21.08 23.52 22.77 22.89 23.31 23.48 22.25 22.63 23.07 22.55 22.24 23.35 21.54 24.77 22.9 21.98 23.01 21.58 22.33 22.22 22.67 22.96 23.23 23.07 23.74 23.05 24.07 22.56 22.29 Myoinositol-2-phosphate 17.51 16.48 18.75 16.38 16.57 18.54 18.61 18.19 17.83 17.74 18.76 18.21 17.41 18.44 17.28 18.01 18.27 17.81 15.56 18.13 18.06 18.26 17.72 17.45 17.69 18.95 17.33 18.11 18.22 19.07 Myristic acid or Pentadecanol 19.95 18.12 19.99 19.24 19.99 19.21 20.23 19.54 18.53 19.54 20.01 19.49 19.74 18.58 19.7 19.32 20.04 19.72 19.41 19.6 19.78 19.04 19.53 19.29 19.79 20.01 20.12 19.27 19.37 19.93 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 13.03 13.42 13.17 13.87 13.11 13.39 12.75 12.71 12.97 14.84 12.8 13.01 12.88 14.29 13.72 Nonadecanoic acid 13.68 15.81 17.04 15.78 17.39 14.9 14.27 15.01 15.01 14.91 15.03 14.34 15.14 16.53 Nonanoic acid 13.58 12.97 13.66 13.88 13.61 14.39 13.07 13.16 13.42 12.65 12.99 12.81 12.81 13.3 14.05 13.16 13.34 O-Methylphosphate 22.76 20.18 19.78 22.39 20.86 17.8 23.63 22.13 21.87 23.61 22 22.82 22.15 21.67 20.4 22.26 23.15 21.62 21.54 19.06 21.33 21.34 21 22.53 21.33 22.66 22.86 22.31 22.72 22.62 O-Phosphocolamine 18.95 16.09 21.05 18.77 19.07 19.66 19.98 19.08 18.33 19.25 19.02 17.85 20.16 17.33 21.02 18.88 18.57 18.59 14.75 18.67 18.6 18.22 18.62 19.61 18.73 20.78 19.17 19.82 18.85 18.66 Oleic acid 18.84 19.18 17.86 18.69 19.21 19.46 18.95 17.08 19.2 18.02 18.57 18.52 19.78 18.72 21.22 18.67 18.56 18.68 18.66 18.45 18.48 17.35 19.18 19 18.93 18.89 18.42 19.71 18.76 19.08 Palmitic acid 24.65 23.37 24.73 23.97 24.77 24.28 24.94 24.33 23.68 24.5 24.81 24.15 24.51 23.69 24.24 24.23 24.92 24.43 24.09 24.52 24.4 23.93 24.42 24.26 24.64 24.78 24.83 24.3 24.35 24.78 Palmitoleic acid 16.32 16.47 16.88 16.11 17.68 16.68 15.73 15.31 16.8 17.16 15.52 16.66 12.59 18.91 15.38 16.46 15.75 16.45 16.83 16.12 16.87 17.72 16.93 18.65 16.43 18.18 16.46 17.47 Pantothenic acid 18.46 15.93 17.58 18.09 18.15 18.07 18.86 17.4 16.4 18.4 18.07 17.7 17.69 16.59 18.58 17.99 17.92 18.64 17.05 17.55 17.87 16.91 17.59 18.48 17.8 18.28 18.19 18.25 17.79 18.09 Pentadecanoic acid/Hexadecanol 19.35 17.59 18.95 18.81 19.51 19.25 19.56 18.82 18.07 19.02 18.93 18.94 17.62 18.62 18.99 19.23 19.82 18.22 19.17 19.57 19.23 18.73 18.47 18.69 19.5 18.84 19.35 19.33 Pentitols 15.53 14.85 14.94 16.66 15.77 15.29 15.51 14.43 15.66 14.95 14.51 14.81 14.6 15.06 15.71 16.18 15.98 14.95 15.31 16.85 16.52 15.98 16.89 15.17 15.79 14.68 16.82 14.62 Phenol 15.73 14.7 13.93 15.46 14.83 Phenylalanine 18.22 16.35 17.37 17.96 18.22 17.51 18.6 17.32 17.99 18.6 17.29 18.89 18.12 17.74 17.59 18.08 18.12 18.2 17.43 17.96 18.74 18.1 17.89 18.8 17.62 17.24 18.61 17.76 18.07 17.65 Phosphoenolpyruvic acid 14.69 13.16 14.17 12.23 13.6 13.69 17.93 13.85 14.33 14.26 14.14 13.48 15.01 12.91 15.01 Phosphoric acid 26.12 26.21 26.42 26.74 26.95 26.87 27.06 26.02 26.39 26.74 26.71 26.63 26.6 25.87 26.57 26.61 26.54 26.98 25.51 26.17 26.79 26.69 26.63 26.71 26.28 26.38 26.7 26.39 26.61 26.43 Proline 18.06 19.04 18.88 18.26 18.25 18.22 14.14 15.28 18.68 18.24 Prunetin or similar isoflavone 14.93 14.3 15.36 15.01 14.64 15.14 17.03 14.39 13.54 14.63 15.18 14.83 14.58 13.12 14.39 15.11 15.56 15.82 14.3 14 14.3 14.51 15.35 15.47 15.53 15.88 15.32 14.48 14.87 14.78 Pseudouridine 17.78 14.34 14.79 16.95 15.34 13.23 17.33 Pyrophosphate 22.29 18.94 22.33 21.03 20.2 22.99 21.42 14.91 23.39 19.96 22.83 22.1 16.33 21.21 22.37 22.78 21.99 18.67 17.22 21.88 21.67 21.81 22.06 16.96 19.31 22.56 22.2 23.13 22.29 Pyrrole -2-carboxylic acid 13.97 13.69 13.67 14.07 14.03 13.91 13.96 13.06 13.28 13.85 12.49 13.78 13.85 13.52 13.4 13.99 13.84 14.02 13.51 Pyruvic acid 17.77 16.12 16.73 15.73 15.61 16.62 15.94 16.52 16.6 16.77 16.37 16.39 15.41 16.61 16.41 16.72 16.59 16 14.42 17.63 16.43 17.66 16.19 16.4 16.88 17.62 16.45 16.5 Serine 21.28 17.26 20.05 20.78 20.79 20.61 21.62 20.51 19.91 21.19 20.64 20.53 20.65 19.01 20.67 20.65 20.87 21.63 20.32 17.75 20.86 20.02 20.79 21.2 20.22 20.11 21.39 21.31 21.29 20.23 Siloxanes_R1 17.79 19.23 17.82 17.72 17.96 17.62 17.96 17.13 18.32 17.74 18.15 17.59 17.53 17.57 17.4 17.45 17.59 18.03 17.27 17.92 17.62 17.54 17.45 17.34 18.05 17.87 17.59 17.37 17.62 17.39 Siloxanes_R2 17.77 16.95 16.88 16.97 17.94 17.52 16.64 16.4 18.33 17.53 16.08 15.7 16.58 16.74 15.49 15.69 18.1 17.48 15.26 17.41 17.26 16.42 15.2 17.87 19.13 16.1 15.68 15.61 15.61 15.73 Siloxanes_R3 17.68 19.19 17.23 17.38 17.09 18.4 17.82 17.62 17.19 17.32 17.06 17.61 17.28 17.32 18.16 17.21 18.01 17.5 17.58 18.17 17.45 17.27 17.63 18.21 17.7 17.23 Siloxanes_R4 13.74 17.35 15.47 13.88 14.23 14.03 13.96 14.1 16.89 13.92 15.34 13.95 13.4 15.24 13.23 14.01 13.96 14.34 13.11 17.39 13.84 14.07 13.94 13.94 17.95 15.51 14.34 13.63 13.59 14.37 Siloxanes_R5 16.09 13.32 16.56 13.04 13.11 14.62 14.59 13.72 Siloxanes_R6 14.83 15.91 15.93 15.8 15.84 15.62 16.08 15.67 17.32 15.86 15.67 13.91 15.77 16.4 14.6 14.99 18.92 16.47 14.88 13.85 16.28 15.54 14.93 20.92 14.21 15.43 14.61 15.2 15.02 15.57 Siloxanes_R7 13.54 16.49 14.87 15.1 14.99 15.2 15.29 14.74 15.57 14.56 14.7 15.19 15.2 13.58 14.37 15.18 15.71 15.67 14.93 14.39 16.26 13.46 14.43 13.92 14.89 14.65 15.02 Siloxanes_R8 14.21 11.42 14.51 14.38 14.85 15.65 14.8 14.78 Siloxanes_R9 14.07 13.77 14.32 13.01 15.42 14.15 13.46 13.66 14.59 13.37 14.57 13.39 Siloxanes_R10 15.06 14.88 13.35 14.37 Siloxanes_R11 12.64 14.86 14.44 15.18 Spermidine 14.19 14.19 13.34 14.69 13.49 15.33 13.83 14.53 15.88 18.85 15.63 14.09 15.25 14.53 13.77 13.88 14 15.29 15.76 15.69 14.99 Squalene 19.34 18.15 18.74 18.87 19.23 19.61 20.24 18.57 18.54 19.41 19.54 18.97 18.98 17.34 17.55 19.34 19.31 19.53 18.29 18.6 18.99 19.03 18.82 20.36 18.64 18.74 19.78 18.66 19.28 18.84 Stearamide 14.27 16.24 15.72 18.13 Stearic acid 25.34 23.78 25.23 24.62 25.47 24.72 25.5 25.14 24.13 25.05 25.38 24.88 25.18 24.17 24.78 24.86 25.52 25.12 24.86 25.06 25.1 24.49 24.92 24.96 25.22 25.42 25.53 24.8 24.88 25.38 Succinic acid 21.9 20.87 21.2 21.37 22.03 21.99 21.94 20.93 21.4 21.43 22.16 21.23 21.59 20.34 21.16 21.33 20.87 22.13 20.6 21.26 21.6 22.12 20.88 22.33 21 20.68 21.51 20.77 21.72 21.54 Sucrose and similar disaccharides 17.5 16.09 14.94 13.61 22.07 13.57 12.32 15.06 14.17 16.29 14.03 16.89 13.24 13.14 12.74 14.2 12.83 14.17 17.27 15.12 16.65 14.52 12.77 14.54 Taurine 25.47 20.57 25.51 25.55 25.3 24.97 24.58 21.87 25.14 20.56 25.85 25.56 24.06 24.12 25.5 25.65 24.83 21.01 25.96 25.54 23.54 25.99 14.51 19.94 24.59 24.88 25.08 24.94 Tetradecanedioic acid 14.74 12.66 15.9 15.35 14.73 15.57 14.78 14.71 15.52 13.14 14.37 12.57 14.09 13.96 15.14 14.33 13.92 14.75 15.15 13.98 14.65 14.49 15.1 15.72 13.88 15.56 Threonic acid/erythronic acid 16.09 15.98 17.8 14.76 16.23 15.65 Threonine 21.19 18.85 20.23 20.66 20.74 20.27 21.66 20.77 20.73 21.02 21.06 20.75 20.39 19.31 20.34 20.44 20.97 21.35 20.15 18.52 21.1 20.21 20.59 21.14 20.06 19.95 21.4 21.05 21.09 20.28 Tiglic acid 14.07 14.61 13.32 14.25 13.5 14.13 13.1 13.38 13.93 13.6 14.22 Trisaccharide 15.1 15.4 14.76 15.54 14.88 16.13 13.6 13.96 17.59 16.38 13.88 16.17 15.85 Tryptamine/Norepinephrine 13.27 12.4 13.68 13.24 13.61 13.15 15.01 13.72 14.87 14.03 13.25 13.36 13.85 13.47 18.85 13.03 13.29 13.81 13.55 12.9 12.72 13.81 12.89 14.09 13.83 13.83 12.5 13.39 Tyrosine 19.66 15.16 18.43 19.01 18.07 19.13 20.43 19.36 18.08 19.99 18.75 19.07 18.73 17.35 18.65 18.76 19.5 19.71 17.93 17.9 19.64 19.06 18.99 19.97 17.87 17.25 19.84 19.25 19.69 18.94 Unknown-possibly propylene glycol 16.24 22.05 18.38 18.11 15.93 16.22 15.65 14.03 15.71 16.7 23.19 16.06 18.59 15.44 15.76 16.38 17.03 15.87 15.09 17.2 22.54 16.22 16.19 15.93 17.32 15.95 16.61 15.92 Uracil 14.28 12.99 13.09 14.3 12.9 15.32 13.47 13.65 Urea 24.57 22.53 24.53 23.95 24.01 24.18 22.91 24.14 23.43 24.27 24.95 24.07 24.08 22.73 23.56 24.35 24.87 24.23 23.73 23.13 24.57 23.74 24.33 24.72 23.4 23.83 24.64 24.32 23.78 24.19 Uric acid 15.88 14.53 15.89 14.78 15.71 16.18 15.53 14.62 15.74 16.2 14.7 Uridine 17.76 16.41 17.81 17.1 17.58 17.35 18.15 17.12 16.66 17.46 17.57 16.84 17.26 16.23 17.26 17.23 17.57 17.14 16.73 17.04 17.42 16.42 17.38 16.89 17.15 17.38 17.95 16.58 17.11 17.49 Valine 19.91 16.2 16.35 19.81 19.76 19.19 20.28 18.24 15.33 20.12 19.12 19.77 19.17 17.81 19.52 19.79 19.3 20.2 18.42 16.39 19.62 19.33 18.92 20.21 17.33 18.44 19.7 18.67 19.91 18.37 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CAS Fiehn_reten_index 1,5-Anhydroglucitol 154-58-5 1513.70 2-Aminoadipic acid 542-32-5 1372.65 2-Hydroxypyridine 142-08-5 745.07 3-Aminoisobutyric acid/beta-Alanine 107-95-9 1087.51 3-Phosphoglyceric acid 820-11-1 1464.94 5'-Deoxy-5'-(methylthio) adenosine 2457-80-9 2462.53 6-Hydroxynicotinic acid 5006-66-6 1225.55 Acetoacetate/2-Aminoisobutanoic acid 541-50-4 820.63 Adenine 73-24-5 1538.44 Adenosine/Inosine 58-61-7 2305.73 Adenosine-5-monophosphate 61-19-8 2717.84 Alanine 56-41-7 794.31 Aldopentoses 147-81-9 1331.55 alpha Ketoglutaric acid 328-50-7 1233.74 alpha-Monopalmitin 542-44-9 2259.93 alpha-Monostearin 123-94-4 2448.91 alpha-Tocopherol 10191-41-0 2798.70 Aminomalonic acid 1068-84-4 1127.29 Arachidic acid/ 1-Heneicosanol 506-30-9 2119.53 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 2049.66 Ascorbic acid/Isoascorbic acid 89-65-6 1611.14 Asparagine 70-47-3 1329.49 Aspartic acid 56-84-8 1177.23 Benzoic acid 65-85-0 922.11 beta-Hydroxybutyric acid 150-83-4 839.94 beta-Monopalmitin 23470-00-0 2226.16 beta-Monostearin 31566-31-1 2413.72 beta-Sitosterol 19044-06-5 3020.00 C10 hydrocarbon 761.79 C11 hydrocarbon 795.24 C12 hydrocarbon 897.22 C13 hydrocarbon 990.17 C14 Hydrocarbon 1077.23 C15 hydrocarbon 1151.95 C16 Hydrocarbon 1230.18 C17 hydrocarbon 1365.94 C18 Hydrocarbon 1475.35 C19 hydrocarbon 1585.18 C20 Hydrocarbon 1678.26 C21 Hydrocarbon 1800.64 C22 hydrocarbon 1844.15 C23 Hydrocarbon 2013.68 C24 Hydrocarbon 2055.48 C25 hydrocarbon 2221.22 Campesterol 474-62-4 2924.20 Carnitine 541-15-1 1390.18 Carnosine 305-84-0 2407.41 Cholesterol 57-88-5 2819.56 Citric acid/isocitric acid 5949-29-1 1478.35 Creatinine 60-27-5 1214.42 Decanoic acid 334-48-5 1119.78 Dehydroalanine (possibly from cysteine) 52-90-4 871.25 Dehydroascorbic acid (possibly alpha-ketoglutarate) 490-83-5 1510.21 deuterated Myristic Acid (RTL std) 1496.50 Dihydroxyacetone phosphate 62147-49-3 1402.12 Disaccharide 6138-23-4 2396.23 Docosahexaenoic acid 6217-54-5 2238.40 Docosanoic acid 112-85-6 2315.77 Erythritol/Theitol 149-32-6 1160.82 Ethanolamine 141-43-5 933.47 Fructose or similar ketohexose 57-48-7 1528.78 Fructose-6-phosphate 643-13-0 1970.49 Fumaric acid 110-17-8 1013.16 gamma-Hydroxybutyric acid 502-85-2 906.49 gamma-Tocopherol 54-28-4 2662.97 Glucose and other aldohexoses 50-99-7 1555.32 Glucose-6-phosphate or similar 3672-15-9 1983.39 Glutamic acid 56-86-0 1278.12 Glutamine 56-85-9 1436.09 Glutathione (reduced) 70-18-8 1842.73 Glycerol 56-81-5 937.71 Glycerol 1-phosphate 34363-28-5 1418.77 Glycine 56-40-6 970.74 Glyoxylic acid 563-96-2 717.13 Gly-Pro 704-15-4 1626.57 Heptadecanoic acid/Octadecanol 506-12-7 1820.50 Hexanoic acid (and/or Glycolic acid) 142-62-1 773.35 Hexitols 50-70-4 1594.78 Homoserine 672-15-1 1326.85 Hydroxyprolines 618-27-9 1134.08 Hypotaurine 300-84-5 1261.16 Hypoxanthine 68-94-0 1475.02 Inosine 5'-monophosphate 131-99-7 2646.10 Inosine/Adenosine 58-63-9 2242.12 Isoleucine/Leucine 443-79-8 957.78 Lactic acid 79-33-4 761.83 Lauric acid 143-07-7 1316.53 Linoleic acid 60-33-3 1890.00 Lysine 56-87-1 1587.18 Malic acid 617-48-1 1144.54 Malonic acid 141-82-2 1060.06 Methionine 63-68-3 1179.10 Methionine sulfoxide 3226-65-1 1523.79 MSTFA artifact 996.38 Myoinositol 87-89-8 1755.97 Myoinositol-2-phosphate 103529-92-6 2081.60 Myristic acid or Pentadecanol 629-76-5 1517.53 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 100-61-8 849.30 Nonadecanoic acid 646-30-0 2020.77 Nonanoic acid 112-05-0 1024.82 Oleic acid 112-80-1 1895.63 O-Methylphosphate 812-00-0 854.22 O-Phosphocolamine 1071-23-4 1443.42 Palmitic acid 57-10-3 1719.93 Palmitoleic acid 373-49-9 1699.65 Pantothenic acid 137-08-6 1658.21 Pentadecanoic acid/Hexadecanol 1002-84-2 1618.80 Pentitols 488-82-4 1377.21 Phenol 108-95-2 758.40 Phenylalanine 63-91-2 1288.79 Phosphoenolpyruvic acid 138-08-9 1255.73 Phosphoric acid 7664-38-2 937.61 Proline 147-85-3 964.18 Prunetin or similar isoflavone 552-59-0 2540.39 Pseudouridine 1445-07-4 2000.40 Pyrophosphate 2466-09-3 1317.59 Pyrrole -2-carboxylic acid 634-97-9 1044.98 Pyruvic acid 127-17-3 758.85 Serine 56-45-1 1019.30 Siloxanes_R1 740.41 Siloxanes_R2 814.61 Siloxanes_R3 841.14 Siloxanes_R4 875.00 Siloxanes_R5 1012.05 Siloxanes_R6 1123.98 Siloxanes_R7 1286.43 Siloxanes_R8 1440.99 Siloxanes_R9 1733.43 Siloxanes_R10 1871.95 Siloxanes_R11 2393.25 Spermidine 124-20-9 1873.25 Squalene 111-02-4 2492.85 Stearamide 124-26-5 2124.87 Stearic acid 57-11-4 1921.37 Succinic acid 110-15-6 978.50 Sucrose and similar disaccharides 57-50-1 2297.06 Taurine 107-35-7 1331.94 Tetradecanedioic acid 821-38-5 1849.13 Threonic acid/erythronic acid 55220-79-6 1036.00 Threonine 72-19-5 1043.53 Tiglic acid 80-59-1 747.02 Trisaccharide 1109-28-0 3255.27 Tryptamine/Norepinephrine 61-54-1 1858.27 Tyrosine 60-18-4 1605.91 Unknown-possibly propylene glycol 718.96 Uracil 66-22-8 1000.15 Urea 57-13-6 917.83 Uric acid 69-93-2 1766.30 Uridine 58-96-8 2171.76 Valine 72-18-4 887.37 METABOLITES_END #END