#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