#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