#METABOLOMICS WORKBENCH kenanazam_20171109_150105_mwtab.txt DATATRACK_ID:1261 STUDY_ID:ST000894 ANALYSIS_ID:AN001456 PROJECT_ID:PR000622 VERSION 1 CREATED_ON November 9, 2017, 3:06 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 Liver 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 - L1 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L2 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L3 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L4 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L5 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L31 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L32 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L33 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L34 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L35 Treatment:PBS Ctl SUBJECT_SAMPLE_FACTORS - L16 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L17 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L18 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L19 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L20 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L36 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L37 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L38 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L39 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L40 Treatment:40mg/kg Sun SUBJECT_SAMPLE_FACTORS - L26 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L27 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L28 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L29 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L30 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L46 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L47 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L48 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L49 Treatment:50mg/kg Erl SUBJECT_SAMPLE_FACTORS - L50 Treatment:50mg/kg Erl #COLLECTION CO:COLLECTION_SUMMARY Liver was harvested and immediately flash frozen in a cryo tube in iquid CO:COLLECTION_SUMMARY nitrogen. Liver was harvested and immediately flash frozen in a cryo tube in CO:COLLECTION_SUMMARY iquid nitrogen. #TREATMENT TR:TREATMENT_SUMMARY Fraction of liver 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. Fraction of TR:TREATMENT_SUMMARY liver weighed (~25-50 mg wet weight), then the finely cut up tissue quickly TR:TREATMENT_SUMMARY added to fresh pre-made buffer (50 % acetyl-nitrile, 50 % water, 0.3% formic TR:TREATMENT_SUMMARY acid) at a standard concentration of 25 mg/475 mcl buffer then fully homogenized TR:TREATMENT_SUMMARY on ice for ~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. Fraction of liver weighed SP:SAMPLEPREP_SUMMARY (~25-50 mg wet weight), then the finely cut up tissue quickly added to fresh SP:SAMPLEPREP_SUMMARY pre-made buffer (50 % acetyl-nitrile, 50 % water, 0.3% formic acid) at a SP:SAMPLEPREP_SUMMARY standard concentration of 25 mg/475 mcl buffer then fully homogenized on ice for SP:SAMPLEPREP_SUMMARY ~20 s and placed on dry ice/stored at - 80C. Fraction of liver weighed (~25-50 SP:SAMPLEPREP_SUMMARY mg wet weight), then the finely cut up tissue quickly added to fresh pre-made SP:SAMPLEPREP_SUMMARY buffer (50 % acetyl-nitrile, 50 % water, 0.3% formic acid) at a standard SP:SAMPLEPREP_SUMMARY concentration of 25 mg/475 mcl buffer then fully homogenized on ice for ~20 s SP:SAMPLEPREP_SUMMARY and placed on dry ice/stored at - 80C. The samples were crash deprotonized by SP:SAMPLEPREP_SUMMARY methanol precipitation and spiked with D27-deuterated myristic acid (D27-C14:0) SP:SAMPLEPREP_SUMMARY as an 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. 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 L1 L2 L3 L4 L5 L31 L32 L33 L34 L35 L16 L17 L18 L19 L20 L36 L37 L38 L39 L40 L26 L27 L28 L29 L30 L46 L47 L48 L49 L50 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-Dodecanol 14.49 13.85 14.21 12.68 14.16 1-Eicosanol/Nonadecanoic acid 15 15.37 13.32 14.81 12.96 14.85 15.1 14.01 13.11 13.75 14.45 14.34 15.14 13.98 12.6 12.78 14.73 13.94 14.19 14.1 15.3 14.22 14.56 12.53 14.3 1,4:3,6-Dianhydroglucitol 14.04 13.78 14.36 14.23 1,5-Anhydroglucitol 19.67 19.49 19.72 19.82 20.19 19.07 19.77 19.48 19.95 19.94 19.99 19.52 19.74 20.08 19.88 19.82 20.13 19.88 19.81 19.7 19.25 19.35 19.62 19.56 20.15 19.38 19.73 20.16 19.81 19.8 2-Aminoadipic acid 22.96 22.68 22.52 22.62 22.83 22.38 22.42 22.34 22.5 22.68 23.05 22.74 22.73 22.8 23.06 22.74 22.61 22.77 22.6 22.43 22.66 22.72 22.63 22.6 23.01 22.37 22.58 22.73 22.8 22.58 2-Aminoethanethiol/Glycylphenylalanine 15.78 15.79 17.18 15.74 15.91 13.96 15.38 15.47 14.98 16.38 15.85 15.08 2-Deoxyglucose-6-phosphate 21.16 20.19 20.08 20.24 21.16 20.08 20.77 18.77 20.37 21.33 20.29 19.8 19.64 20.26 21.57 20.96 20.86 21.3 20.62 21.05 19.32 18.99 19.38 20.72 20.3 20.51 20.43 21.2 20.77 19.37 2-Hydroxybutyric acid 15.37 14.8 17.83 15.39 15.51 15.1 14.52 15.82 14.15 15.48 16.77 15.63 15.76 14.37 15.52 15.33 14.33 14.74 15.75 15.28 15.6 15.41 14.72 16.07 14.89 15.55 16.68 15.04 15.02 15.32 2-Hydroxyglutaric acid 15.06 15.25 14.74 14.49 12.93 14.63 14.35 14.73 14.91 14.17 15.27 15.86 13.75 14.97 14.05 15.22 14.31 14.91 14.81 14.95 13.4 15.22 2-Hydroxypyridine 18.88 18.8 19.57 18.76 19.31 18.61 19.19 19.1 19.41 19.37 19.08 19.18 19.04 19.37 19.36 18.84 19.26 19.33 19.47 19.28 18.76 18.84 19.58 18.7 19.85 19.02 19.11 19.55 19.5 19.09 3-Aminoisobutyric acid/beta-Alanine 18.39 18.83 19.69 18.12 18.53 17.17 17.35 18.28 18.44 18.3 19.27 18.63 17.46 19.37 18.72 18.32 17.86 17.92 18.45 17.36 17.74 19.01 18.73 18.36 18.99 18.25 17.55 17.68 18.06 18.22 3-Phosphoglyceric acid 16.5 15.93 14.49 13.61 14.94 13.89 16.26 5-alpha-Coprostanol or similar oxysterol 19.11 18.75 19.07 19.11 18.33 18.58 18.31 18.41 18.78 19.48 19.51 18.71 18.39 18.95 18.58 18.57 18.5 18.84 19.65 19.4 18.99 17.78 18.12 17.89 18.76 18.8 5-Hydroxylysine 16.66 16.4 15.81 16.23 17.1 16.39 15.88 5'-Deoxy-5'-(methylthio) adenosine 17.27 16.6 16.54 15.65 16.23 16.14 16.27 15.6 15.28 15.65 16.65 16.67 16.31 15.86 16.46 16.68 16.35 15.9 15.7 15.99 16.74 16.12 15.73 15.98 16.1 15.93 6-Hydroxynicotinic acid 19.58 17.45 17.79 17.9 17.62 18.01 18.3 17.4 16.64 17.76 18.22 18.79 16.52 17.18 17.86 17.64 18.65 19.67 13.05 17.77 16.43 17.78 16.43 16.87 18.36 16.85 17.5 17.98 16.14 18.69 6-Methyluracil/Thymine 15.2 15.14 15.47 14.43 16.27 15.54 16.1 15.45 15.88 15.59 16.04 15.98 16.65 16.37 15.54 15.19 17.04 15.51 14.96 15.75 14.5 15.24 14.62 Acetoacetate/2-Aminoisobutanoic acid 16.61 16.96 16.82 16.63 16.59 16.61 Adenine 19.3 19.3 20.64 20.63 19.05 19.12 19.23 19.1 19.18 19.14 19.41 18.94 19.26 19.1 18.98 19.09 18.81 18.71 19.21 19.15 18.91 Adenosine-5-monophosphate 21.29 20.51 20.13 18.57 21.57 20.07 18.43 15.52 20.35 17.58 21.42 19.03 20.45 19.51 20.33 20.73 21.54 18.08 20.04 19.04 16.92 21.26 20.85 20.96 20.3 18.61 Adenosine/Inosine 21.22 21.26 20.89 21.07 21.21 20.91 21.05 20.98 21.32 20.76 21.13 21.14 19.34 20.93 21.77 21.28 21.25 21.55 21.64 21.28 20.73 20.89 21.14 20.95 22.48 20.83 21.02 21.83 21.29 19.94 Alanine 22.79 22.4 23.39 22.02 22.27 21.65 22.37 22.3 22.75 22.64 23.21 22.24 22.52 22.62 22.92 22.63 22.92 22.29 23.09 22.63 22.39 22.72 23.01 22.04 22.7 22.12 21.84 22.34 22.5 22.74 Aldopentoses 17.81 18.61 18.9 17.84 18.84 19.37 17.98 18.93 18.71 18.17 18.79 17.95 18.39 18.55 20.94 18.47 18.72 18.74 18.87 18.58 18.25 18.86 17.81 18.67 19.74 18.8 18.29 18.04 18.24 17.21 Allantoin 14.71 13.34 15.2 15.79 15.16 alpha-Monopalmitin 25.24 25.12 25.31 24.55 24.79 24.33 25.06 24.73 24.8 25.05 25.51 24.94 24.98 24.66 24.78 24.26 25.19 25.07 25 24.97 25.33 24.98 24.76 24.69 24.95 24.55 24.75 25 24.92 24.9 alpha-Monostearin 27.33 27.47 27.46 27 27.35 26.9 27.32 27.22 27.26 27.39 26.57 27.27 27.38 27.28 27.3 26.95 27.51 27.41 27.44 27.24 26.64 27.31 27.1 27.15 27.37 27.15 27.24 27.3 27.36 27.3 alpha-Tocopherol 18.24 18.18 17.52 18.12 18.1 17.94 17.99 17.53 17.87 17.75 18.21 17.67 17.27 17.91 17.88 18.15 18.48 18.25 17.42 17.82 17.69 17.59 17.55 18.28 18.23 18.04 18.52 18.37 17.79 17.43 Aminomalonic acid 20.1 20.18 20.29 20.48 20.49 20.01 20.26 20.5 20.71 20.66 20.24 20.16 20.47 20.43 20.38 20.24 20.33 20.79 20.14 20.67 18.8 20.3 20.51 20.1 20.33 19.62 20.19 20.93 20.37 19.87 Arachidic acid/ 1-Heneicosanol 18.46 18.9 18 18.69 17.51 17.92 17.54 17.88 16.46 17.76 17.73 18.19 17.94 16.38 17.48 15.54 17.55 17.97 17.39 17.67 19.01 17.9 18.16 17.66 18.2 17.16 Arachidonic acid (also Eicosapentaenoic acid) 20.05 19.02 19.32 19.33 19.71 20.09 20.03 19.09 18.53 19.18 19.36 19.56 19.07 19.86 19.22 19.94 19.3 18.39 19.29 19.1 19.14 19.03 19.57 17.71 18.71 19.29 18.87 18.23 Asparagine 17.88 18.9 19.81 17.88 17.98 19.33 17.92 18.17 19.2 17.95 17.62 19.9 18.74 20.22 18.26 17.73 18.84 17.71 18.58 18.29 17.07 Aspartic acid 21.48 20.63 21.39 20.86 20.97 20.6 21.69 20.69 20.75 21.15 21.39 20.73 21.28 21.48 20.39 20.99 22.45 21.52 20.62 21.32 21.23 20.76 21.41 20.85 20.91 21.12 21.48 21.19 20.83 21.16 Benzoic acid 20.84 20.61 20.92 20.45 20.94 20.23 20.35 20.47 20.19 20.47 23.43 20.59 20.54 20.84 20.89 20.72 20.59 20.51 20.36 20.58 20.54 20.45 20.51 20.95 20.46 20.52 20.57 20.33 20.63 beta-Hydroxybutyric acid 21.61 21.37 21.4 21.77 21.74 21.34 20.64 21.4 21.31 21.06 21.42 20.75 21.26 21.42 20.7 21.18 21.3 21.62 20.97 21.63 21.26 20.82 20.54 22.07 21.5 21.18 21.71 20.84 20.97 21.46 beta-Monopalmitin 18.93 18.81 18.74 18.17 18.76 17.75 18.23 18.01 18.29 18.43 18.69 18.84 18.47 17.81 18.4 18.34 18.67 18.79 18.41 17.85 18.75 18.31 18.56 18.32 18.36 17.78 18.42 18.46 18.67 18.52 beta-Monostearin 22.29 22.29 22.2 21.69 21.79 21.49 22.01 21.99 21.95 22.1 22.42 22.16 22.26 21.51 22.69 21.39 22.09 22.13 22.15 21.82 22.41 22.01 21.96 21.71 21.97 21.57 21.88 22.07 22.04 21.95 beta-Sitosterol 19.93 19.81 21.01 19.72 20.45 19.59 20.22 20.17 19.86 20.24 20.64 21.43 20.73 20.13 20.29 20.16 20.59 20.06 19.61 20.21 20.35 20.93 21.05 20.47 19.7 19.65 20.25 20.22 20.23 19.79 C10 hydrocarbon 16.6 16.06 16.52 15.76 16.86 16.01 15.97 15.86 16.01 15.61 16.51 15.54 16.07 16.35 15.82 16.52 16.16 16.1 15.85 16.08 16.19 16.25 16.31 16.25 16.89 15.6 15.89 16.21 16.04 16.39 C11 hydrocarbon 16.71 16.7 16.5 16.28 16.28 16.1 16.22 15.88 16.06 16.43 16.21 16.54 16.29 16.37 16.93 16.67 16.19 15.59 15.79 15.59 16.76 16.08 16.24 16.59 17.22 16.43 15.96 15.93 C12 hydrocarbon 17.11 16.51 16.79 16.32 16.98 16.33 16.31 16.37 16.56 16.44 16.99 16.49 16.72 16.85 16.61 16.9 16.62 16.89 16.31 16.53 16.24 16.89 16.48 16.53 16.98 16.48 16.19 16.5 16.24 16.29 C13 hydrocarbon 19.29 18.73 19.04 18.7 18.97 18.75 18.82 18.69 18.83 18.95 19.21 18.62 18.98 18.98 18.87 19.09 18.88 18.98 18.52 18.65 18.54 19.02 18.79 18.73 19.21 18.56 18.56 18.72 18.64 18.73 C14 Hydrocarbon 15.94 15.24 15.87 14.76 15.41 15.22 14.64 15.64 15.42 15.55 15.04 15.52 14.88 15.59 15.5 14.34 15.95 14.72 15.06 15.86 14.61 15.12 15.92 14.77 15.1 15.25 C15 hydrocarbon 18.21 18.64 18.84 18.74 18.99 18.86 18.82 19.2 18.87 19.06 19.08 18.75 18.58 18.76 18.95 19.01 18.65 18.88 18.34 18.42 18.85 19.03 18.6 18.93 18.99 18.61 18.66 18.8 18.58 18.54 C16 Hydrocarbon 14.72 14.16 14.27 14.52 14.12 13.72 14.49 14.1 13.99 14.61 13.82 14.39 14.63 13.96 14.08 13.22 14.72 14.32 14.45 14.34 C17 hydrocarbon 17.24 17.92 17.43 16.66 17.37 18.25 17.3 16.76 17.03 17.66 17.06 17.65 18.01 17.84 17.74 17.98 17.62 17.66 16.94 16.78 17.88 16.97 16.4 18.01 18.03 17.46 17.79 17.33 17 16.74 C19 hydrocarbon 13.35 14 14.2 13.13 13.49 C20 Hydrocarbon 15.13 13.96 14.47 14.39 14.45 C21 Hydrocarbon 16.69 15.69 15.23 14.94 14.91 15.4 15.35 15.31 15.42 15.47 14.59 16.33 15.18 15.39 14.98 15.22 15.69 15.02 C22 hydrocarbon 16.82 16.46 16.35 16.63 16.03 15.75 C23 Hydrocarbon 13.7 14.91 14.65 15.82 15.16 15.99 15.25 15.21 15.38 14.48 15.67 15.15 14.16 13.93 C25 hydrocarbon 15.47 15.56 16.58 16.11 15.58 15.73 15.62 Campesterol 22.79 23.06 23.12 22.06 22.75 22.15 22.6 22.42 22.2 22.55 23.04 23.17 22.77 22.59 22.78 22.6 22.89 22.53 21.85 22.73 22.48 23.04 23.09 22.94 22.73 22.28 22.47 22.55 22.51 22.29 Carnitine 15.09 14.48 14.98 15.31 15.42 15.47 15.28 14.85 15.38 14.37 15.44 Cholesterol 26.94 27.09 27.15 26.97 27.13 26.73 26.93 26.83 26.95 27.11 26.93 27.18 27.31 27.21 27.16 26.98 27.16 27.25 27.23 27.08 26.89 27.12 27.35 27.06 27.17 26.96 27.21 27.29 27.02 26.81 Cholic acid or similar bile acid 15.45 19.22 20.78 14.96 Cytindine-5'-monophosphate 16.78 16.52 17.01 15.58 15.69 Decanoic acid 15.13 15.23 15.43 14.95 16.01 13.9 15.7 14.74 14.89 13.67 15.44 14.79 14.28 14.63 14.25 15.12 14.88 13.71 14.9 Dehydroalanine (possibly from cysteine) 19.29 18.41 18.95 18.63 18.99 18.34 18.73 18.32 18.53 18.71 19 18.85 18.68 18.63 18.42 18.59 19.58 18.76 19 18.5 18.61 18.87 19.3 18.54 18.82 19.01 19.42 19.08 18.67 18.52 Dehydroascorbic acid (possibly alpha-ketoglutarate) 23.39 23.18 23.79 22.82 23.53 22.76 23.14 23.08 23.25 23.79 23.3 23.65 23.36 23.3 23.16 23.41 23.5 23.28 23.08 23.42 22.8 23.3 23.63 22.87 23.5 23.11 23.28 23.5 23.17 22.97 deuterated Myristic Acid (RTL std) 24.24 23.89 24.2 23.91 24.23 23.74 24.04 23.92 23.95 24.11 24.15 23.89 24.08 24.1 24.08 23.99 24.25 24.2 24.06 23.95 23.92 23.97 24.12 23.9 23.98 23.63 24.1 24.23 24.1 24.09 Diethanolamine 16.11 15.87 16.51 15.92 15.79 15.35 15.86 16.62 16.2 16.14 15.61 16.03 14.8 15.92 15.93 14.9 15.14 15.06 15.73 16.21 16.21 15.4 15.08 Dihydroxyacetone phosphate 13.8 15.81 16.38 Disaccharide 18.62 19.07 19.09 16.91 19.84 18.65 18.45 21.94 21.34 19.02 19.04 16.87 21.13 17.99 24.52 20.3 18.12 19.8 21.27 17.91 19.84 21.29 16.21 19.25 21.8 17.62 17.12 18.86 19.36 22.17 Docosahexaenoic acid 19.43 17.73 18.43 17.77 19 18.82 17.31 16.87 18.13 18.1 18.4 16.86 18.45 18.41 17.31 18.91 17.09 18.01 18.23 18.24 17.9 17.93 16.97 18.63 18.37 17.52 Erythritol/Theitol 17.04 16.18 15.88 16.13 16.25 16.45 16.31 16.12 16.31 16 16.21 16.46 15.41 16.67 16.28 16.35 15.8 15.82 16.36 16.85 16.28 16.33 16.79 16.56 15.98 16.41 15.81 15.59 Erythronic acid 15.41 14.54 14.43 14.49 15.63 14.43 14.89 14.21 14.36 15.12 15.74 14.89 15.05 14.71 14.66 14.66 14.51 14.62 14.45 14.62 14.56 14.76 14.81 14.58 14.65 14.46 14.67 14.53 15.01 Ethanolamine 14.78 15.4 17.05 15.01 15.54 15.73 15.05 15.25 16.87 15.61 15.88 15.83 15.89 15.57 16.1 15.34 14.67 16.24 15.36 15.25 17.47 16.41 15.88 16.97 14.92 14.77 15.15 16.04 15.09 Flavonoid or short-chain cholesterol ester 14.04 14.78 15.22 15.34 13.47 Fructose or similar ketohexose 16.89 16.86 15.45 16.23 11.52 16.77 18.39 16.4 16.35 16.46 15.85 17.42 16.03 19.83 16.79 15.91 16.89 17.29 16.47 17.22 16.56 15.9 16.86 17.22 16.75 16.53 17.2 16.11 16.95 Fucosterol 15.8 17.33 15.39 16.57 Fumaric acid 20.27 19.13 19.35 19.94 19.42 20.02 20.47 18.86 19.25 18.78 20.51 19.42 19.65 19.75 18.1 20.3 20.56 18.13 18.57 18.05 20.35 19.64 18.77 20.13 18.77 19.73 20.7 18.05 18.79 19.17 gamma-Aminobutyric acid 17.38 18.29 16.23 16.56 16.02 14.45 14.55 14.16 17.6 gamma-Hydroxybutyric acid 13.78 13.79 15.51 14.62 15.75 14.18 14.13 gamma-Tocopherol 14.96 13.86 14.58 13.4 14.02 14 14.31 13.94 14.28 15.21 14.32 14.04 13.57 14.29 13.99 15.04 13.7 13.67 14.43 14.44 13.82 14.14 14.3 14.32 14.05 13.37 14.26 Gluconic acid or similar sugar acid 22.41 22 22.21 22.75 22.59 22.02 21.61 21.52 22.33 22.53 22.76 22 22.37 21.86 21.82 22.43 21.05 21.32 22.48 22.71 21.72 22.47 21.83 22.89 21.56 22.25 21.61 21.59 21.93 22.46 Glucose and other aldohexoses 27.75 27.2 27.17 27.39 27.27 27.2 27.35 27.26 27.36 27.49 27.77 27.18 27.29 27.2 27.54 27.24 27.43 27.52 26.94 27.45 27.45 27.35 27.16 27.51 27.35 27.45 27.33 27.53 27.4 27.47 Glucose-6-phosphate or similar 19.83 17.47 19.42 17.35 17.08 19.24 19.39 18.38 19.81 19.32 18.41 19.1 19.38 19.68 18.47 18.75 18.91 19.45 17.18 19.64 14.93 19.6 19.06 19.33 17.52 18.37 Glutamic acid 22.86 22.47 23.04 21.99 22.25 21.78 23.35 22.93 22.51 22.95 22.92 23.33 22.76 22.18 22.74 22.54 24.33 23.45 22.06 22.49 22.71 23.55 23.41 22.13 22.82 22.17 23.64 22.87 22.43 22.76 Glutamine 24.1 22.41 22.96 23.7 23.48 23.23 23.08 22.94 23.35 22.4 22.65 21.93 21.89 23.17 22.86 23.46 24.14 23.46 23.45 23.72 22.68 23.42 23.99 23.42 22.78 22.97 21.43 22.58 23.75 23.21 Glutathione (reduced) 16.37 21.95 21.13 19.31 16.69 21.88 15.24 20.97 20.24 21.94 Glyceric acid 18.52 18.09 18.05 18.05 18.19 18.01 18.03 17.54 18.17 18.09 18.39 18.28 18.18 17.96 17.81 18.17 18.04 18.01 17.48 17.7 18.12 18.1 18.08 18.21 18.21 17.79 17.83 18.11 17.95 17.73 Glycerol 24.92 25.16 23.15 25.56 23.51 23.15 25.47 21.48 25.4 23.08 25.32 24.67 20.98 25.62 Glycerol 1-phosphate 24.94 23.37 24.3 23.9 23.85 23.97 23.83 23.29 24.37 24.31 24.15 23.49 24.02 23.79 23.72 23.75 23.95 24.37 24.44 24.2 23.08 24.76 24.07 24.26 23.32 22.62 23.66 24.03 24.03 23.65 Glycine 22.96 23.28 23.66 23.41 23.64 22.48 22.64 23.01 23.42 23.14 23.19 22.48 22.54 23.83 23.43 23.35 23.13 23.14 23.44 23.09 22.57 22.83 23.43 23.23 23.9 23.09 22.9 23.25 23.22 23.1 Glyoxylic acid 18.05 18.11 19.77 17.69 17.97 18.43 18.08 18.04 17.97 19.14 18.15 18.97 18.42 18.51 17.21 18.2 18.12 17.11 18.8 17.95 17.68 17.53 18.15 18.22 17.37 Heptadecanoic acid/Octadecanol 19.41 18.83 18.2 19.22 19.03 18.67 19 18.35 18.6 18.66 19.11 18.53 18.96 18.39 18.26 18.84 18.88 19.01 17.74 18.83 18.53 19.12 18.07 19.02 18.28 18.35 18.81 18.76 18.49 18.27 Hexanoic acid (and/or Glycolic acid) 14.41 18.15 15.74 16.79 16.1 17.75 16.86 16.8 17.08 15.66 17.01 17.65 17.73 15.42 18.48 18.11 17.9 17.33 15.03 12.12 18.28 15.54 17.73 16.33 16.76 16.69 17.86 Hexitols 21.35 20.84 21.02 21.79 21.98 21.15 20.73 21.18 21.11 21.52 21.76 19.95 20.57 20.96 21.18 21 20.81 20.86 21.43 21.25 20.84 20.92 20.69 21.56 20.66 21.07 20.89 21.26 21.08 21.1 Hexosamine 17.41 18.54 17.57 15.68 15.93 16.9 17.53 16.72 17.32 17.1 17.69 18.35 17.68 17.5 17 16.56 15.78 17.01 17.17 16.97 17.1 18.57 18.37 17.43 16.41 16.77 17.11 17.23 17.51 15.08 Hexuronic acid 17.54 16.95 17.33 18.2 19.69 17.09 17.65 17.98 17.28 18.1 19.22 16.67 16.68 16.84 16.59 18.89 19.02 17.15 17.71 18.54 17.32 17.08 16.88 18.21 16.81 16.96 17.23 17.51 17.04 17.81 Homoserine 18.29 17.81 18.02 17.75 18.2 17.53 17.85 17.49 17.66 17.7 18.23 17.61 17.84 17.7 17.62 17.98 18.01 17.98 17.45 17.68 17.58 17.83 17.44 17.57 17.9 17.37 17.4 17.7 17.47 17.57 Hypotaurine 18.29 22.37 22.75 19.99 19.38 17.72 19.17 20.26 22.8 22.46 17.56 22.13 20.75 21.15 19.64 17.5 17.03 20.93 19.69 19.39 22.79 21.48 20.1 20.4 17.21 19.91 20.83 20.79 19.57 Hypoxanthine 17.75 17.26 16.56 15.41 16.7 17.12 17.23 17.4 16.19 17.38 15.46 20.34 15.58 15.52 16.3 16.88 16.08 16.33 18.45 17.26 16.03 18.51 16.49 16.57 16.12 Inosine/Adenosine 20.44 18.17 16.16 18.01 19.89 18.17 19.92 16.66 18.67 16.42 21.75 18.16 20.97 19.64 19.35 18.11 17.09 Isoleucine/Leucine 19.45 19.54 19.92 20.19 19.91 18.96 18.59 19.71 19.24 19.13 20.63 18.95 19.62 20.36 19.92 19.75 19.26 19.76 19.98 19.2 19.4 19.22 19.73 20.49 19.98 19.69 18.57 18.87 19.31 19.05 Ketopentose-5-phosphate 16.42 16.97 13.81 16.72 15.7 16.23 16.52 16.04 17.34 14.86 16.47 18.98 15.78 18.61 15.26 17.32 15.82 16.81 17.4 14.87 17.5 15.53 17.02 Lactic acid 26.25 25.81 26.53 25.92 26.37 25.6 25.66 26.1 25.9 26.17 26.58 25.83 26.12 26 26.21 26.13 25.6 25.76 26.09 26.05 25.77 26.25 25.86 26.07 26.05 25.97 25.61 26.08 25.71 26.53 Lauric acid 17.68 16.2 15.59 16.03 16.89 16.18 15.13 14.58 16.7 15.78 17.76 16.77 16.28 16.79 16.41 16.05 15.84 16.49 17.05 15.64 16.7 16.74 16.15 16.21 16.67 16.48 15.58 15.99 17.11 Linoleic acid 19.57 16.52 17.68 19.48 18.64 20.37 19.5 20 19.38 19.3 18.59 19.16 18.62 18.67 21.44 19.59 19.49 17.25 19.28 19.73 19.37 18.9 16.6 19.29 18.82 19.43 19.02 20.01 19.2 19.8 Lysine 22.78 22.57 22.65 23.4 23.12 23.05 22.3 22.44 22.39 22.19 23.46 22.9 21.32 22.62 22.95 23.27 22.62 22.67 21.28 22.92 22.44 22.73 21.81 23.56 22.84 22.23 20.85 22.18 21.86 22.65 Maleic acid 14.15 13.62 14.98 13.49 13.53 13.19 14.25 12.87 14.04 13.04 14.76 14.28 14.12 13.3 12.65 13.1 14.62 14.9 13.26 14.93 12.78 Malic acid 22.69 22.5 21.99 22.39 21.99 22.11 23.35 22.88 22.86 22.73 22.52 22.17 22.8 21.74 21.49 22.19 23.41 23.16 22.05 23.18 22.86 22.72 22.9 21.96 21.66 21.71 23.23 22.65 22.43 23.22 Melezitose 15.55 18.59 15.89 15.76 17.25 16.05 17.17 21.7 18.93 18.34 17.85 17.04 17.07 23.28 19.96 17.14 19.74 19.03 15.32 18.72 18.54 18.19 18.86 14.47 18.73 18.22 18.24 Methionine 16.3 16.89 17.26 16.56 16.06 16.37 17.04 15.93 15.75 17.16 16.36 16.22 17.45 17.15 16.75 17.09 16.68 15.99 16.43 16.43 16.64 16.85 16.01 16.72 16.14 15.6 16.94 MSTFA artifact 20.76 20.37 20.47 20 20.32 20.45 20.35 20.03 20.11 20.19 20.86 20.41 19.72 20.42 20.52 20.47 20.58 20.07 20.18 20.01 20.54 20.27 20.06 20.05 20.77 20.4 20.72 20.13 20.29 19.68 Myoinositol 23.69 24.01 24.39 23.36 23.62 23.21 23.54 23.26 23.75 23.99 23.82 23.97 24.49 23.8 24.09 23.85 23.62 24.13 23.89 23.45 23.26 24.15 24.45 23.54 24.21 23.81 23.86 24.07 23.81 23.51 Myoinositol-2-phosphate 19.1 20.24 18.69 17.51 17.84 19.1 17.04 18.82 18.03 19.78 Myristic acid or Pentadecanol 20.39 20.24 19.62 19.88 19.79 19.46 19.72 19.27 19.38 19.46 20.05 19.54 19.68 19.38 19.62 19.76 19.69 19.66 18.93 19.37 19.81 19.85 19.4 19.59 19.65 19.31 19.21 19.33 19.38 19.49 N-Acetylglutamic acid 15 15.17 14.54 14.53 14.24 14.76 14.59 14.49 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 14.95 15.93 17.33 15.45 14.97 14.62 14.64 15.36 15.84 15.25 16.26 15.83 15.59 15.7 16.09 14.93 14.41 14.86 16.34 15.3 14.89 16.3 15.94 14.96 16.09 13.8 15.06 15.24 15.55 14.02 Nicotinamide 18.21 18.84 18.84 18.6 19.25 19.22 18.67 19.2 18.87 19.06 19.49 17.31 16.81 18.91 21.42 19.85 17.96 19.17 19.11 18.9 17.19 18.97 20.51 19.33 17.58 Nicotinic acid 15.39 16.74 18.95 16.71 16.84 16.29 16.19 17.39 15.77 Nonanoic acid 15.05 14.73 15.46 15.2 14.88 14.74 14.93 14.12 14.58 15.47 14.46 14.7 15.69 15.15 14.71 15.31 15.61 15.15 14.73 14.62 14.35 15 14.39 15.4 15.25 15.54 13.64 14.47 14.67 15.17 O-Methylphosphate 20.06 19.2 19.54 19.34 19.58 19.38 19.4 19.04 18.53 19.08 19.76 19.55 19.54 19.5 19.26 19.58 19.88 19.96 19.29 19.11 19.66 19.1 19.59 19.4 19.55 19.32 19.48 19.5 18.88 19.73 O-Phosphocolamine 20.86 19.4 19.37 19.19 19.41 20.44 19.52 18.69 19.04 19.98 19.52 19.72 19.46 18.64 17.1 18.95 20.2 18.89 18.55 18.24 19.52 21.47 19.15 20.08 18.98 19 19.65 19.21 17.3 19.15 Oleic acid 18.39 18.39 17.39 19.26 18.56 20.03 18.58 17.8 18.28 18.6 18.35 18 18.41 17.44 19 18.72 18.41 19.15 18.98 18.28 19.15 18.08 18.24 18.84 19.27 18.91 19.58 18.87 18.1 18.95 Ornithine 22.2 21.61 22.41 22.15 21.84 21.45 21.87 22.28 21.56 21.81 22.72 21.67 21.13 21.57 21.65 21.8 22.51 21.79 21.34 21.59 21.77 21.7 21.55 21.87 21.64 21.08 21.59 21.65 21.54 21.88 p-Hydroxyphenyllactic acid 15.38 15.48 15.69 15.23 14.13 14.78 Palmitic acid 25.14 24.32 24.44 24.3 24.65 24.56 24.78 24.48 24.5 24.59 24.86 24.52 24.74 24.12 24.64 24.66 24.63 24.76 24.28 24.55 24.44 24.82 24.4 24.69 24.48 24.32 24.58 24.64 24.44 24.45 Palmitoleic acid 18.17 17.09 18.36 17.86 17.56 17.4 16.62 18.16 16.79 17.81 18.05 17.8 18.38 16.63 18.04 17.21 17.17 17.57 16.97 17.27 17.88 17.43 17.26 16.07 Pantothenic acid 15.31 15.14 15.89 15.68 15.27 14.76 16.4 16.11 16.18 15.67 16.02 12.71 15.76 14.62 15.02 15.08 16.37 17.1 15.17 14.19 15.05 15.67 16.71 Pentitols 16.4 16.98 17.52 17.38 17.01 16.91 15.78 16.94 16.78 17.52 17.09 16.48 17.27 16.36 18.84 17.44 15.15 15.71 17.89 17.75 16.46 17.36 16.25 17.58 17.56 16.64 16.51 16.89 17.42 Pentonic acids 13.97 13.49 14.69 12.99 14.03 13.96 14.84 14.93 15.39 15.3 16.27 14.33 15.32 14.22 15.41 15.54 14.68 15.06 13.09 13.25 14.01 15.16 15.03 14.86 14.88 Phenylalanine 19.83 19.79 20.01 19.97 19.78 18.99 19.25 19.73 19.29 19.58 20.68 19.6 19.59 20.39 20.01 19.88 19.79 19.92 19.22 19.62 19.59 19.69 19.49 20.23 19.45 19.46 19.61 19.4 19.09 19.48 Phosphoric acid 27.18 27.1 27.03 27.08 27.12 26.99 26.96 27.07 26.82 26.86 27.31 26.95 27.03 27.22 27.12 27.08 27.26 27.07 26.97 27.04 27.29 26.93 27.03 27.03 27.17 27.3 27.04 26.98 26.9 26.71 possibly Malonic acid 13.85 14.82 13.74 15.07 13.92 13.31 13.33 13.56 14.3 14.19 14.33 14.38 14.87 13.15 13.86 13.54 13.74 12.91 13.86 14.15 13.29 14.75 13.46 13.18 13.8 14.53 Proline 19.49 20.3 20.27 20 19.38 19.3 19.28 19.26 18.85 20.96 20.03 19.89 20.12 20.38 20.15 19.41 19.01 19.28 19.37 19.38 19.57 19.61 20.21 19.63 18.97 19.03 18.9 19.21 Prunetin or similar isoflavone 16.08 16.02 16.14 14.91 13.13 15.1 15.36 15.42 16.47 16.18 15.05 15.14 14.86 15.04 14.99 15.5 16.18 15.11 15.54 15.7 14.81 15.12 15.72 15.02 14.93 15.16 15.33 15.56 15.32 Pseudouridine 15.92 15.43 13.79 13.64 15.49 15.9 15.74 15.04 Putrescine 18.03 18.03 20.31 17.79 17.37 16.34 16.22 16.45 16.5 16.07 17.47 19.09 18 18.05 17.25 16.98 17.47 16.64 15.55 16.52 16.98 20.27 19.47 16.72 17.32 17.14 17.55 16.06 16.3 17.03 Pyridine-2,6-dicarboxylic acid 16.12 15.21 16.03 15.94 16.11 16.05 11.8 14.69 15.67 15.02 13.88 Pyrophosphate 18.29 16.7 18.39 18.72 15.41 Pyrrole -2-carboxylic acid 15.47 16.45 16.33 14.99 15.36 16.81 14.99 15.23 15.68 15.38 18.67 18.63 16.24 14.52 17.2 17.46 16.18 15.4 15.49 17.92 16.23 15.84 Pyruvic acid 17.78 17.83 18.19 17.12 18.39 17.2 17.68 17.88 17.44 17.77 18.19 17.4 17.35 17.96 18.19 18.3 17.71 17.64 17.83 17.5 17.38 17.56 17.61 17.53 18.88 17.36 17.16 17.83 17.21 17.58 Serine 20.45 20.52 20.47 20.52 20.11 19.98 20.39 20.04 20.94 20.43 20.56 20.25 20.27 21.04 20.53 20.21 20.78 20.64 20.69 19.94 20.35 20.48 20.72 20.62 20.94 20.24 20.58 20.47 20.62 20.47 Serotonin 15.25 13.7 13.79 13.97 14.61 14.79 14.57 15.68 15.08 14.02 Siloxanes_R1 19.47 18.72 19.87 20.32 19.51 19.15 18.42 17.89 17.45 18.38 19.21 18.42 19.23 19.89 19.21 17.99 Siloxanes_R2 18.36 18.25 17.48 17.46 17.76 17.74 17.31 16.25 17.89 18.57 17.48 17.02 17.04 17.3 17.44 16.98 16.92 15.09 16.83 17.85 17.39 17.09 16.98 17.78 17.41 17.8 17.41 18.11 17 16.79 Siloxanes_R3 17.9 18 18.85 17.76 18.81 17.61 18.45 19.08 18.19 18.72 18.34 18.05 18.05 18.67 18.38 18.17 18.66 18.48 18.94 18.18 17.77 18.16 19.12 18.07 18.69 19.42 18.62 18.81 18.68 18.15 Siloxanes_R4 12.81 14.01 14.22 13.11 13.14 14.51 13.68 13.54 13.42 13.76 13.66 13.45 13.38 12.88 13.4 12.59 13.45 14.11 13.49 13.8 14.05 12.77 13.21 13.54 13.07 Siloxanes_R5 16.59 17.46 15.87 16.36 16.52 16.78 16.61 14.41 16.48 15.69 16.23 16.02 15.88 16.35 16.5 15.75 16.5 15.58 16.56 15.64 15.35 15.98 16.54 16.54 15.71 15.76 17.08 15.27 16.37 Siloxanes_R6 16 16.84 14.82 15.78 15.84 16.09 15.85 12.74 15.63 15.05 15.45 15.54 15.22 15.92 16.08 14.93 15.72 15.04 16.01 14.83 14.28 15.24 16.1 15.66 15.23 15.14 16.32 14.15 15.55 Siloxanes_R7 14.39 14.95 14.22 13.87 14.71 14.79 13.62 12.56 14.32 13.83 14.04 14.09 14.38 14.6 14.3 14.48 12.99 14.8 Siloxanes_R8 15.28 15.18 14.92 14.51 14.43 14.97 15.38 Siloxanes_R9 13.27 12.8 13.83 13.76 12.87 Siloxanes_R10 15.53 14.49 15.3 14.45 15.61 Siloxanes_R11 15.36 13.34 14.28 16.18 16.09 14.9 14.91 Siloxanes_R12 16.34 14.33 15.82 16.36 Spermidine 23.15 23.26 23.69 22.71 23.37 22.66 22.9 22.93 23.14 22.99 23.42 23.32 23.12 23.32 23.41 23.3 23.38 23.23 22.41 23.02 22.85 22.68 22.89 23.08 23.7 22.85 22.91 22.94 22.76 22.58 Spermine 16.98 17.07 18.42 14.54 16.51 15.83 15.92 15.57 17.33 16.88 17.49 18.61 18.04 18.63 15.76 17.85 17.99 15.51 18.67 16.56 16.92 18.61 Sphingosine 15.85 14.66 15.51 14.14 13.75 13.56 15.23 14.89 15.73 12.52 14.78 16.19 13.63 14.43 15.04 14.35 14.16 Squalene 20.55 20.05 19.45 20.1 20.3 20.38 20.13 19.87 20.13 20.23 21.07 17.91 18.96 20.91 21.04 20.73 20.31 20.57 20.52 20.29 20.07 18.33 19.17 20.22 20.39 20.35 20.81 20.72 20.28 20.08 Stearamide 16.7 14.59 15.54 14.91 15.17 15.51 15.54 14.65 16.12 14.93 Stearic acid 25.53 25.09 24.7 25.06 24.95 24.93 25.07 24.6 24.77 24.88 25.13 24.93 25.17 24.46 24.71 24.87 24.76 25.01 24.34 24.87 24.69 25.16 24.58 24.87 24.7 24.67 24.89 24.84 24.68 24.75 Succinic acid 24.03 23.77 24.26 23.58 23.61 22.93 23.43 23.3 23.73 23.74 24.43 23.88 24.06 23.62 22.81 23.31 23.52 23.61 23.53 23.66 23.35 24.33 24.02 23.65 22.86 23.4 24 23.69 23.64 23.64 Sucrose and similar disaccharides 14.39 14.93 15.09 14.2 13.37 13.73 14.63 14.92 15.41 14.62 14.51 15.02 15.79 13.87 16.2 14.23 16.49 15.07 15.94 15.61 15.22 14.96 15.02 14.76 15.32 14.09 14.33 14.05 14.65 15.99 Taurine 19.19 21.97 21.26 20.78 19.46 21.71 18.17 21.72 17.98 22.17 15.75 20.58 19.59 23.5 Tetradecanedioic acid 14.14 13.39 15.33 15.69 16.16 15.24 15.55 14.26 15.77 16.72 Threonic acid 18.03 17.55 18.81 17.81 18.06 17.62 17.69 17.71 17.8 18.33 18.45 18.04 18.42 18.26 17.08 18.24 17.67 17.81 18.23 17.63 17.93 18.88 17.35 17.94 17.53 17.09 17.56 17.82 18.28 Threonic acid/erythronic acid 15.52 16.59 15.25 13.99 15.62 16.34 17.01 15.59 14.94 15.49 15.14 14.48 15.93 15.53 15.17 15.63 14.22 13.93 15.8 15.13 Threonine 20.22 19.18 20.55 20.16 20.07 19.33 19.66 20.26 20.04 19.36 20.81 19 19.38 20.91 20.28 19.77 20.42 20.23 20.09 19.61 20.22 19.78 20.12 20.47 20.18 19.89 20.12 19.62 19.81 20.47 Tris 19.84 20.94 18.6 Trisaccharide 17.68 15.41 17.58 15.36 15.4 20.69 18.21 17.21 17.3 23.1 18.98 16.4 17.6 19.86 17.96 18.4 17.18 20.84 17.62 15.87 Tyrosine 20.07 19.35 19.74 20.38 19 19.81 19.71 20.87 19.79 19.46 20.89 19 18.98 19.47 20.18 19.53 19.8 19.89 19.33 19.25 20.14 19.54 19.43 20.59 19.41 18.85 19.58 19.51 18.97 20.18 Unknown-possibly propylene glycol 19.57 23.09 16.51 19.34 19.97 18.87 19.21 19.24 19.3 19.48 19.35 23.41 19.44 20.71 16.34 19.26 19.57 19.53 19.59 19.3 19.38 23.19 19.07 19.1 20.01 19.39 19.37 19.59 19.04 19.35 Uracil 14.53 13.68 14.73 15.55 14.32 14.48 13.21 14.62 14.03 14.37 14.09 13.9 13.92 14.62 14.29 14.1 14.23 14.68 14.97 14.2 14.35 13.85 15.22 13.64 14.83 14.48 14.61 Urea 24.7 24.12 24.98 24.13 24.51 23.87 24.86 24.57 24 24.07 25.44 24.25 23.46 24.07 24.38 24.54 25.01 24.35 24.05 23.83 24.66 23.93 24.52 24.17 24.68 24.27 24.17 24.22 23.99 24.65 Uric acid 20.54 18.32 19.13 18.31 19.3 19.4 17.75 16.09 18.11 17.92 19.22 17.83 17.04 18.44 18.58 17.97 17.99 18.33 17.79 19.41 15.25 19.73 17.79 20.12 17.4 19.39 17.69 18.18 17.02 17.29 Uridine 18.22 18.14 18.09 18.25 17.61 17.31 17.42 17.04 16.96 17.43 17.86 17.84 17.43 17.39 17.14 17.98 17.54 17.36 16.89 17.15 17.42 18.15 17.47 17.3 17.58 17.45 16.93 17.73 17.29 17.54 Uridine 5'-monophosphate 19.37 19.97 18 19.9 16.62 18.49 17.83 19.18 19.16 18.52 18.49 19.83 18.11 19.52 18.18 16.36 18.5 17.93 16.79 20.47 18.79 19.47 18.21 Valine 20.52 20.89 21.36 21.17 20.84 20.14 20.07 20.87 20.81 20.63 21.57 20.45 20.64 21.26 21.26 21.02 20.54 21.1 20.97 20.58 20.44 20.09 20.79 21.2 21.44 20.66 19.81 20.2 20.68 20.66 Xanthine 15.27 17.59 15.69 15.81 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID CAS Fiehn_reten_index 1,4:3,6-Dianhydroglucitol 652-67-5 1167.59 1,5-Anhydroglucitol 154-58-5 1513.26 1-Dodecanol 112-53-8 1229.96 1-Eicosanol/Nonadecanoic acid 629-96-9 2019.91 2-Aminoadipic acid 542-32-5 1371.46 2-Aminoethanethiol/Glycylphenylalanine 60-23-1 2013.63 2-Deoxyglucose-6-phosphate 33068-19-8 1860.4 2-Hydroxybutyric acid 565-70-8 810.75 2-Hydroxyglutaric acid 13095-48-2 1231.75 2-Hydroxypyridine 142-08-5 745.01 3-Aminoisobutyric acid/beta-Alanine 107-95-9 1086.94 3-Phosphoglyceric acid 820-11-1 1465.43 5-alpha-Coprostanol or similar oxysterol 80-97-7 2830.27 5'-Deoxy-5'-(methylthio) adenosine 2457-80-9 2460.18 5-Hydroxylysine 1190-94-9 1657.22 6-Hydroxynicotinic acid 5006-66-6 1224.96 6-Methyluracil/Thymine 626-48-2 1072.61 Acetoacetate/2-Aminoisobutanoic acid 541-50-4 817.82 Adenine 73-24-5 1538.77 Adenosine/Inosine 58-61-7 2304.23 Adenosine-5-monophosphate 61-19-8 2730.8 Alanine 56-41-7 792.76 Aldopentoses 24259-59-4 1330.87 Allantoin 97-59-6 1543.9 alpha-Monopalmitin 542-44-9 2258.72 alpha-Monostearin 123-94-4 2447.71 alpha-Tocopherol 10191-41-0 2798.38 Aminomalonic acid 1068-84-4 1126.84 Arachidic acid/ 1-Heneicosanol 506-30-9 2118.78 Arachidonic acid (also Eicosapentaenoic acid) 506-32-1 2048.47 Asparagine 70-47-3 1329.08 Aspartic acid 56-84-8 1176.34 Benzoic acid 65-85-0 920.81 beta-Hydroxybutyric acid 150-83-4 838.63 beta-Monopalmitin 23470-00-0 2225.07 beta-Monostearin 31566-31-1 2412.47 beta-Sitosterol 19044-06-5 3018.47 C10 hydrocarbon 730.65 C11 hydrocarbon 798.07 C12 hydrocarbon 895.39 C13 hydrocarbon 945.91 C14 Hydrocarbon 1030.84 C15 hydrocarbon 1152.73 C16 Hydrocarbon 1229.53 C17 hydrocarbon 1364.77 C19 hydrocarbon 1568.51 C20 Hydrocarbon 1676.63 C21 Hydrocarbon 1765.06 C22 hydrocarbon 1843.59 C23 Hydrocarbon 2012.38 C25 hydrocarbon 2220.65 Campesterol 474-62-4 2922.22 Carnitine 541-15-1 1388.51 Cholesterol 57-88-5 2820.77 Cholic acid or similar bile acid 81-25-4 2959.81 Cytindine-5'-monophosphate 63-37-6 1701.66 Decanoic acid 334-48-5 1119.19 Dehydroalanine (possibly from cysteine) 52-90-4 870.48 Dehydroascorbic acid (possibly alpha-ketoglutarate) 490-83-5 1509.99 deuterated Myristic Acid (RTL std) 1496.04 Diethanolamine 111-42-2 1106.05 Dihydroxyacetone phosphate 62147-49-3 1402.36 Disaccharide 6138-23-4 2394.95 Docosahexaenoic acid 6217-54-5 2237.36 Erythritol/Theitol 149-32-6 1160.42 Erythronic acid 13752-84-6 1196.29 Ethanolamine 141-43-5 932.6 Flavonoid or short-chain cholesterol ester 480-18-2 2595.53 Fructose or similar ketohexose 57-48-7 1528.53 Fucosterol 17605-67-3 3035.41 Fumaric acid 110-17-8 1012.57 gamma-Aminobutyric acid 56-12-2 1188.6 gamma-Hydroxybutyric acid 502-85-2 905.39 gamma-Tocopherol 54-28-4 2661.08 Gluconic acid or similar sugar acid 526-95-4 1624.6 Glucose and other aldohexoses 50-99-7 1554.67 Glucose-6-phosphate or similar 3672-15-9 1988.04 Glutamic acid 56-86-0 1277.38 Glutamine 56-85-9 1436.16 Glutathione (reduced) 70-18-8 1847.29 Glyceric acid 473-81-4 989.61 Glycerol 56-81-5 937.41 Glycerol 1-phosphate 34363-28-5 1419.99 Glycine 56-40-6 969.83 Glyoxylic acid 563-96-2 715.62 Heptadecanoic acid/Octadecanol 506-12-7 1819.71 Hexanoic acid (and/or Glycolic acid) 142-62-1 772.48 Hexitols 50-70-4 1595.15 Hexosamine 7512-17-6 1742.33 Hexuronic acid 14982-50-4 1612.11 Homoserine 672-15-1 1326.19 Hypotaurine 300-84-5 1261.35 Hypoxanthine 68-94-0 1474.71 Inosine/Adenosine 58-63-9 2246.08 Isoleucine/Leucine 443-79-8 956.92 Ketopentose-5-phosphate 60802-29-1 1775.37 Lactic acid 79-33-4 760.97 Lauric acid 143-07-7 1315.62 Linoleic acid 60-33-3 1888.85 Lysine 56-87-1 1586.97 Maleic acid 110-16-7 967.66 Malic acid 617-48-1 1144.25 Melezitose 10030-67-8 3210.41 Methionine 63-68-3 1178.12 MSTFA artifact 995.54 Myoinositol 87-89-8 1755.24 Myoinositol-2-phosphate 103529-92-6 2087.84 Myristic acid or Pentadecanol 629-76-5 1516.96 N-Acetylglutamic acid 8/3/5817 1447.36 Nicotinamide 98-92-0 1149.5 Nicotinic acid 59-67-6 944.32 N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine 100-61-8 848.84 Nonanoic acid 112-05-0 1024.1 Oleic acid 112-80-1 1894.96 O-Methylphosphate 812-00-0 852.79 O-Phosphocolamine 1071-23-4 1444.31 Ornithine 70-26-8 1478.66 Palmitic acid 57-10-3 1719.32 Palmitoleic acid 373-49-9 1699.02 Pantothenic acid 137-08-6 1657.76 Pentitols 488-82-4 1359.57 Pentonic acids 4172-43-4 1429.78 Phenylalanine 63-91-2 1287.96 Phosphoric acid 7664-38-2 937.06 p-Hydroxyphenyllactic acid 6482-98-0 1564.65 possibly Malonic acid 1056.65 Proline 147-85-3 962.98 Prunetin or similar isoflavone 552-59-0 2539.05 Pseudouridine 1445-07-4 1999.55 Putrescine 110-60-1 1399.81 Pyridine-2,6-dicarboxylic acid 499-83-2 1396.8 Pyrophosphate 9/3/2466 1328.23 Pyrrole -2-carboxylic acid 634-97-9 1044.57 Pyruvic acid 127-17-3 754.14 Serine 56-45-1 1018.59 Serotonin 50-67-9 2190.52 Siloxanes_R1 704.98 Siloxanes_R2 814.29 Siloxanes_R3 840.65 Siloxanes_R4 874.36 Siloxanes_R5 1123.56 Siloxanes_R6 1285.87 Siloxanes_R7 1732.52 Siloxanes_R8 1870.39 Siloxanes_R9 1940.84 Siloxanes_R10 2004.66 Siloxanes_R11 2391.21 Siloxanes_R12 2511.67 Spermidine 124-20-9 1872.92 Spermine 71-44-3 2334.1 Sphingosine 123-78-4 2130.86 Squalene 111-02-4 2491.19 Stearamide 124-26-5 2120.44 Stearic acid 57-11-4 1920.69 Succinic acid 110-15-6 977.79 Sucrose and similar disaccharides 57-50-1 2295.8 Taurine 107-35-7 1336.36 Tetradecanedioic acid 821-38-5 1846.56 Threonic acid 12/4/3909 1213 Threonic acid/erythronic acid 55220-79-6 1035.58 Threonine 72-19-5 1042.92 Tris 1065.47 Trisaccharide 1109-28-0 3250.06 Tyrosine 60-18-4 1605.57 Unknown-possibly propylene glycol 717.8 Uracil 66-22-8 999.73 Urea 57-13-6 918.45 Uric acid 69-93-2 1771.45 Uridine 58-96-8 2170.86 Uridine 5'-monophosphate 3387-36-8 2512.96 Valine 72-18-4 886.36 Xanthine 69-89-6 1702.26 METABOLITES_END #END