#METABOLOMICS WORKBENCH kenanazam_20171109_151614_mwtab.txt DATATRACK_ID:1262 STUDY_ID:ST000895 ANALYSIS_ID:AN001457 PROJECT_ID:PR000622
VERSION             	1
CREATED_ON             	November 9, 2017, 3:19 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                   	Serum Metabolism In Vivo using Non-Targeted Metabolomics Analysis
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           	-	S1	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S2	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S3	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S4	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S5	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S31	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S32	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S33	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S34	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S35	Treatment:PBS Ctl	
SUBJECT_SAMPLE_FACTORS           	-	S6	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S7	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S8	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S9	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S10	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S11	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S12	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S13	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S14	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S15	Treatment:3mg/kg Trm	
SUBJECT_SAMPLE_FACTORS           	-	S21	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S22	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S23	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S24	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S25	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S41	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S42	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S43	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S44	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S45	Treatment:30mg/kg Sor	
SUBJECT_SAMPLE_FACTORS           	-	S16	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S17	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S18	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S19	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S20	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S36	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S37	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S38	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S39	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S40	Treatment:40mg/kg Sun	
SUBJECT_SAMPLE_FACTORS           	-	S26	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S27	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S28	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S29	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S30	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S46	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S47	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S48	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S49	Treatment:50mg/kg Erl	
SUBJECT_SAMPLE_FACTORS           	-	S50	Treatment:50mg/kg Erl	
#COLLECTION
CO:COLLECTION_SUMMARY            	Whole blood was collected, allowed to clot in serum separator tubes for 30 min,
CO:COLLECTION_SUMMARY            	centrifuged, and stored at -80C.
#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.
#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	S1	S2	S3	S4	S5	S31	S32	S33	S34	S35	S6	S7	S8	S9	S10	S11	S12	S13	S14	S15	S21	S22	S23	S24	S25	S41	S42	S43	S44	S45	S16	S17	S18	S19	S20	S36	S37	S38	S39	S40	S26	S27	S28	S29	S30	S46	S47	S48	S49	S50
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:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:3mg/kg Trm	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	Treatment:30mg/kg Sor	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
1,3-Dihydroxyacetone			16.75	20.6	20.36	16.18							14.5	15.78	16.06				18.76		18.28										16.41	13.89	16.38					16.38	16.41	16.12	17.06				17.32				18.33	
1,4:3,6-Dianhydroglucitol	21.62	20.78	22.15	21.99	22.13	21.94	21.73	20.57		21.82	21.47	20.55	22.23	22.18	21.95	21.54	21.31	20.68	20.92	21.55	20.96	21.14	21.91	21.9	21.99	21.81	21.72	21.77	21	19.48	21.27	20.98	21.52	21.53	22.24	21	21.18	21.24	20.93	21.65	21.87	21.43	21.37	21.71	21.57	20.6	20.63	21.54	20.9	21.57
1,5-Anhydroglucitol	24.96	24.3	24.58	25.27	25.19	25.26	25.3	24.8		25.2	25	24.38	24.95	24.68	25.09	24.69	24.85	24.76	25.36	24.89	24.37	25.14	24.95	25.56	24.18	24.26	25.15	24.87	24.89	22.83	25.17	24.17	25	25.15	25.27	25.13	24.9	24.57	24.63	24.91	25.02	24.45	24.65	24.81	25.24	24.34	24.59	25.11	24.68	25.07
1-Dodecanol	17.72	17.13		18	19.33	19.36	18.8	19.03		18.87	17.63	17.03	17.37	18.8	19.39	19.6	18.43	18.34	18.99	17.94	16.45		17.17	17.4	19.23	19.9	18.78	18.95	18.92	16.99	17.7	17.15	17.45	17.6	19.28	18.83	18.41	19.11	18.59	18.52	17.57	17.2		18.21	19.18	18.26	17.97	18.87	18.91	17.55
1-Eicosanol/Nonadecanoic acid		17.69	17.7			17.87	18.67	18.47		18.09	18.48	17.04		17.91	19.49		18.55	18.58	18.2	17.78	18.87	17.53		17.33	17.56	18.03			18.6	15.35		16.84		18.94			18.34	18.56	18.16	18.4		18.82	17.17	20.18		17.66	17.9	19.05	18.14	18.36
2-Aminoadipic acid	22.51	21.99	19.9	22.16	22.27	22.56	22.2	22.09	22.28	22.43	22.44	21.84	22.16	22.56	22.57	21.8	21.99	22.1	22.17	22.11	21.89	21.84	22.44	22.46	22.28	22.48	22.06	21.81	22.13	20.68	22.35	21.25	22.01	22.37	22.48	21.88	22.26	21.88	21.51	22.32	22.54	21.81	22.28	22.14	22.24	21.25	21.76	22.34	19.11	22.32
2-Deoxyuridine	14.49	13.75	16.01		14.46	16.04	15			15.95	13.95	13.58	15.51		14.56	14.85	14.95	14.94		14.87		14.3	15.02		13.83		16.42	15.4					16.87	15.68	15.77	15.27		14.27		14.86		13.47	14.89				14.19	15.13		15.47
2-Ethylhexanoic acid					14.48	13.57	12.7	12.69		13.21	14			15.11		13.06		11.97						14.14	13.09		12.9	12.73	11.99		13.32	11.91		12.61	12.99						13.8				12.94		11.86	13.03		12.54
2-Hydroxybutyric acid	19.26	18.91	20.08	18.98	18.56	19.54	18.92	18.13		19.16	18.7	18.12	19.56	19.39	17.99	18.54	17.59	18.13	18.44	17.7	19.12	19.62	17.86	18.86	19.12	17.48	18.95	16.8	18.03	16.26	19.75	19.41	19.29	18.85	17.31	19.05	18.49	18.15	17.78	18.56	19.72	18.5	19.75	19.41	19.23	18.33	18.86	18.73	16.77	19.17
2-Hydroxyglutaric acid	18.17		17.09		18.38	18.29	18.71	17.69		18.18	18.01	17.03	17.69	17.79	18.12	18.08	17.69	17.64	17.46	17.22		16.55	17.27	17.35		17.11	18.05	18.24	17.52		18.14		17.03	17.5	18.32	18.03	17.83	17.24		17.31	18.4		16.84	17.68	18.07	17.46	17.48	17.89		18.09
2-Hydroxypyridine	19.33	17.93	19.22	17.99		18.31	18.49	19.23		19.32	19.56		18.69	18.58	17.82	17.88	18.05	18.63	17.91	18.3		19.07	18.1	18.32	17.8	17.38	18.29	18.67	18.58	19.25	18.26	18.7	19.23	19.05	18.89	18.21	17.86	18.78	18.84	18.84	18.23	18.34	18.19	17.98	19.06	17.97	17.97	19.2		18.89
2-Ketoisoleucine	23.91	22.71	23.23	24.43	24.57	24.06	24.09	23.88		24.25	24.23	23.2	23.59	24.85	24.53	23.76	23.29	23.51	24.28	24.39	23.4	23	23.32	23.81	24.53	23.93	23.9	24.37	24.17	22.86	23.8	23.32	23.1	24.44	24.41	23.79	23.41	23.84	24.05	24.1	24.37	23.31	23.17	24.24	24.21	22.99	22.96	23.83	24.18	24.2
2-Ketoleucine	16.18	15.29	16.84	17.22	17.4	16.35	16.31	15.94		16.75	17.31	13.98			16.87	16.1	15.82	15.94	16.59	17.36	17.15			17.67	17.15	15.62	16.31	15.37	16.7	16.25	17.28			16.78		15.97	15.73		15.95	16.43	16.92		15.29	16.68		14.73	15.79	15.83	15.76	17.84
2-Ketovaline	18.02					18.05					17.32		17.14	17.26	18.73	16.93						17.16		17.45	18.2		17.45				17.73			17.65	17.21	17.4					17.97				17.38					18.24
2-Phenylacetic acid						13.53									13.87							14.41	15.37				13.77																15.05							
3-(3-Hydroxyphenyl)propionic acid	18.35	17.29	16.92	18.09	17.68	17.44	18.18	17.12		17.29	17.28	17.24	17.96	16.6	18.05	16.39	17.21	16.97	17.58	17.97	17.13	17.17	16.17	17.27	17.74	16.82	17.82	17.57	17.93	13.91	17.76	16.53	16.39	17.57	17.85	16.89	18.01	17.11	17.45	17.54	18.08	16.47	17.46	17.58	16.7	17.3	17.22	17.57	17.73	17.61
3-(4-Hydroxyphenyl)propionic acid	17.24	16.25	15.97	17.09	16.32	16.97	17.6	17.21		17.35	16.98	15.38	16.79	16.54	17	15.75	17.27	16.81	16.96	16.71	15.51	15.5	15.54	16.17	16.71	15.95	17.76	17.19	17.29	16.78	17.56	14.23	15.47	17.79	16.6	17.08	17.33	16.41	16.32	16.69	17.42	15.04	15.98	16.8	16.79	16.12	16.67	16.6	16.69	17.76
3-Aminoisobutyric acid/beta-Alanine	18.21	15.86	17.5	18.08	19.17	18.73	18.14	18.39		17.79	17.85	15.95	17.81	18.83	18.96	16.98		17.4	19.21	17.83	16.6	18	18.22	19.54	18.33	15.88	18.49			15.45	17.87	17.22	17.55	19.4	18.9	17.5	16.9	17.69	16.43	17.28	18.52	17.8	16.95	18.29	18.98	17.18	16.79	17.8	16.97	17.85
3-Indolelactic acid/Tryptophan	17.52	16.86	17.49	17.1	17.35	17.78	17.88	18.31		18.82	18.1	16.22	18.09	16.71	17.27	17.61	17.75	16.91	17.87	17.98	16.67	17.02	17.86	16.58		17.23	18.63	17.75	18.17		18.23	15.38	17.21	17.01	17.66	17.94	17.5	16.8	17.81	17.88	18.05	16.73	16.71	17.32	16.46	17.42	17.48	17.62	17.11	18.51
3-Nitrotyrosine, but more likely tryptophan	17.77			17.73	17.63	18.33					17.84		17.17			16.69				16.94	16.6		16.87				17	17.47			17.35		16.42	15.53	18.33	16.82					17.56			17.33	18.29	17.28			16.17	
4-Hydroxymandelic acid		14.5	14.88				15.09	14.87		14.96	14.4		14.57				14.81			14.33			14.85				14.87						14.52		14.76		14.53				15.59		15.35				13.81			14.84
4-Hydroxyphenylacetic acid		17.13	17.99				17.4	18.82		18.2	15.84	17.62	17.1		15.49	18.07	18.17	16.86	16.42	17.6	16.69		16.79	15.16	17.88	17.2	17.43	18.57	18.6			16.97	18.17	17.44		18.54	17.36	16	16.39	18.49		16.11	18.21					17.22	17.02	18.41
4-Hydroxypyridine			19.17	18.65	18.85			18.93					16.8	18.61	17.46				16.02	19.09		18.17	16.62	18.08	16.82					16.24		15.95		17.5						18.14		16.8	17.92							
5-alpha-Coprostanol or similar oxysterol	19.89	19.02	19.42	18.93	20.07	19.74	19.23	19.22		19.79	19.96	18.98	19.47	19.45	19.6	19.48	19.21	18.81	19.32	18.98	20.57	20.46	19.62	19.76	19.69	19.97	19.24	19.39	18.5		19.75	19.22	19.29	19.72	19.57	19.46	19.43	18.93	18.39	19.72	19.78	20.03	19.6	20.04	19.36	18.91	18.46	19.36	18.64	19.95
5-Hydroxylysine							15.01								15.14		13.2																				14.91										13.58	14.67		13.76
6-Deoxyhexose	18.35	18.23	17.93	17.66	17.9	17.98		18.28		18.64	17.94	18.59	18.12	17.92	18.48	17.63	18.01	17.74	18.4	17.66	17.74	19.68	19.15	17.14	17.94	16.74	17.6	17.64	18.15	16.13	18.1		19.35	17.83	18.25	17.71	18.1	17.97	18.71	17.88	18.29	18.63	19.03	17.87	18.19	17.62		18.16	16.32	
6-Hydroxynicotinic acid			16.06	13.6	13.46		15.67	14.91		15.86		15.09	14.63	14.05	12.8		14.3	14.79		16.44	15.39	14.47	12.76				14.27	14.45	15.96		14.78	14.5	13.74	13.79	15.34			14.76	15.17	14.93	15.22			13.69	14.81		14.23	15.27	15.66	15.24
Acetoacetate/2-Aminoisobutanoic acid	18.24	19.01	16.77	20.09	21.15	18.99	18.3			17.71	18.39	18.96	16.43	21.38	19.93	18.34	15.65	17.99	19.6	19.19	18.43	18.76	17.5	19.04	20.87	18.64	17.91		18.97	17.86	18.09	16.2	18.74	19.05	17.72	17.76	17.49	18.68	18.53	18.02	18.58	18.61	19.04	19.82	19.7	18.37	16.58	17.52	19.66	18.16
Acetylsalicylic acid/Salicylic acid		11.54					14.05	13.6									13.12							12.56			13.96	12.79			13.31				13.05												13.65			
Adenosine/Inosine	14.79			14.9	17.13																										14.89		16.76		15.89						14.84				15.74					
Alanine	22.75		20.93	20.1	20.5	22.63	22.53	22.95		22.03	23.86	18.89	22.57	21.52	20.17	21.63	23.52	21.85	20.53	19.98	21.75	22.37	22.4	21.67	19.57	19.06	23.42	22.95	21.89	21.54	22.69	21.38	22.45	21.83	22.64	21.89	22.28	22.43	19.97	21.44	22.89	21.45	19.87	20.21	22.04	21.69	22.66	22.27	19.67	22.65
Aldopentoses	23.06	20.74	21.51	22.54	22.58	21.78	22.13	19.6		22.34	22.65	21.37	21.7	21.43	21.71	21.83	21.22	20.98	22.59	22.06	21.49	21.68	22.12	22.14	20.85	19.7	20.17	19.23	22.22	20.23	23	20.45	21.56	20.62	21.5	20.32	20.42	21.41	22.53	22.39	22.88	21.32	20.68	22.48	22.18	19.71	18.17	20.33	22.49	22.3
Alizarin		13.19													15.79						15.66			15.64	14.51	13.83		15.95						12.57	16.14											15.57				
Allantoin	18.48	18.79	19.42		18.88	18.31	19.28	21.03		21.76	18.27		21.41	16.63	18.52	19.56	19.17	20.42		20.41	17.89	18.98	17.21	16.59		18.91	19.49	21.49	19.8		19.42	19.84	20.2	16.87	19.95	20.81	20.84	21.28	16.04	21.33	18.49		19.59		17.75	18.72	19.32	21.12	16.75	20.1
alpha Ketoglutaric acid	22.48	18.88	20.34	20.59	22.06	21.03	21.29	20.48		21.45	22.29	20.25	21.57	18.64	21	20.14	20.62	19.9	20.39	19.15	21.5	20.28	20.19	21.84	20.55	17.41	21.4	20.16	20.31	16.12	22.54	17.61	19.82	21.03	20.95	20.45	20.78	19.14	20.1	20.74	22.34	17.11	19.65	19.68	20.72	19.71	20.2	21.38	19.56	22.09
alpha-Monopalmitin	23.79	23.24	23.57	24.16	24.37	24.39	23.74	24.01		23.83	23.75	22.94	23.58	24.33	24.17	24.13	23.81	23.67	24.87	24.31	23.7	24.95	23.61	24.21	24.28	24.17	24.17	24.05	23.9	24.98	23.85	24.97	23.56	24.1	24.33	24.13	24.07	23.77	24.18	24.43	23.88	25.18	23.35	24.01	24.21	24.44	23.59	23.94	24.25	23.77
alpha-Monostearin	26.23	25.72	26	26.59	26.56	26.84	26.11	26.4		26.2	26.05	25.37	26.03	26.57	26.55	26.47	26.33	26.18	26.03	26.77	25.85	26.4	26.34	26.69	26.52	26.44	26.57	26.53	26.29	26.12	26.12	27.09	26.22	26.4	26.56	26.4	26.34	26.3	26.69	26.7	26.29	26.43	25.92	26.41	26.71	26.68	26.12	26.34	26.75	26.16
alpha-Tocopherol	19.87	20.65	20.85	21.33	21.39	20.55	20.34	21.18		21.35	19.91	19.39	20.76	20.75	20.95	21.13	20.78	20.71	21.31	21.4	20.98	20.07	19.75	20.81	20.76	21.16	20.81	21.22	21.25	15.02	20.27	17.99	20.68	20.49	20.62	21.33	21.22	20.75	20.37	21.24	20.05	19.96	20.84	21.54	20.62	19.86	20.5	20.83	20.86	21.64
Aminomalonic acid	22.13	18.89	20.99	20.55	21.41	22.18	22.8	22.71		22.44	21.89	19.39	21.48		20.88		22.16	22.17	21.12	20.74	20.07	21.67	20.99	21.42		19.11	22.61	21.81	20.68		22.41	19.12	21.33	21.23		22.08	22.23		19.96	21.65	22.49	20.37	19.2	20.71	22.19		21.76	22.61	20.29	22.27
Arachidic acid/ 1-Heneicosanol	18.49	18.28	18.43	18.76	19.14	18.1	17.76	18.4		18.69	18.12	17.11	18.65	18.48	18.7	17.59	17.5	17.96	18.81	17.52	19.12	19.23	18.69	17.33	17.42	18.73	17.83	18.86	17.9	17.27	17.74	18.88	18.36	18.91	17.9	17.78	17.68	18.34	17.76	19.04	18.57	19.4	17.92	18.7	18.42	18.02	17.29	18.62	17.43	17.88
Arachidonic acid (also Eicosapentaenoic acid)	23.25	22.85	22.95	23.54	24.03	23.55	23.27	23.56		23.64	23.07	22.79	23.22	22.8	23.17	23.58	23.77	23.61	23.28	23.17	23.24	22.05	22.14	22.85	23.04	22.98	23.52	23.67	23.79	19.96	23.81	20.82	22.91	22.95	23.42	23.65	24	23.48	23.23	23.72	23.39	20.48	22.48	23.78	22.86	22.57	22.99	23.82	23.15	23.64
Arginine	18.97		18.81	15.85	16.37	17.96	20.06	20.03		19.95	17.96	15.58	18.28			19.27	20.06	19.67		18.2	16.76	18.48	15.94				19.64	18.74	19.32		19.63	17.41	18.24		18.01	18.93	20.41	19.05	18.01	19.35	18.9		16.66	15.93	15.94	17.12	20.05	20.03	17.03	19.49
Asparagine	19.15			16.06		18.73	18.57	19.62		19.33	18.78		18.57			18.31	20.31	18.7	15.69	17.08	17.44	18.13				15.94	19.9	19.77	17.72		19.37	17.02	17.83	15.46	18.34	18.82	18.94	18.15		17.42	19.57	15.62		15.44	17.43	18.4	20.49	18.14		19.25
Aspartic acid	16.25		16.4	15.58	14.79	15.89		16.77		16.24	16.27	15.03	16.89	16.24	16.18	16.32	16.71	15.36	15.23	15.92	15.93	16.07	17.89	16.84	15.83	14.76	16.96	16.41	16.09	16.72	16.65	15.64	15.71	16.37	16.99	15.34		15.22		15.53	16.5	15.09	15.13	15.84	16.83	14.77	17.04	17.05		17.15
Azelaic acid	24.85	23.12	24.16	25.05	25.67	25.22	25.2	24.8		25.14	25.11	23.56	24.65	25.06	25.39	25.35	24.45	24.47	24.89	24.58	23.69	24.5	24.57	24.42	25.17	23.92	24.72	25.33	25.02	22.74	24.81	23.75	24.08	24.73	25.31	24.72	24.82	24.67	24.5	24.95	25.27	23.49	23.72	25.08	25.16	24.4	24.07	24.75	24.66	24.95
Benzoic acid	20.62	19.73	20.24	20.28	20.42	20.82	20.3	20.19		20.66	20.5	19.96	20.5	20.81	20.59	20.13	20.03	19.96	22.32	20.18	20.03	20.82	20.65	20.59	20.47	20.22	20.39	20.68	20.08	21.51	20.22	20.29	20.44	20.42	20.69	20.26	20.23	19.9	20.33	20.42	20.66	20.68	20.19	20.36	20.68	22.92	21.05	20.65	20.25	20.44
beta-Hydroxybutyric acid	25.3	24.69	24.14	25.65	26.04	25.84	24.44	23.49		24.52	24.56	23.49	23.95	26.9	25.28	25.34	24.43	25.19	25.35	24.28	24.44	23.78	22.98	25.05	26.05	24.36	24.11	23.4	25.19	22.99	24.18	23.76	25.09	25.19	23.58	24.59	24.52	25.14	24.26	25.45	24.88	23.65	24	25.77	25.73	24.67	25.03	24.05	24.47	24.69
beta-Monopalmitin	20.26	19.23	19.87	20.72	21.15	20.54	20.2	20.42		20.24	20.1	19.41	19.7	20.07	20.32	20.45	20.65	19.97	21.19	20.74	20.05	21.09	19.14	20.42	20.82	20.36	20.45	20.53	20.39	21.47	20.66	20.78	19.71	20.18	20.45	20.43	20.53	20.37	20.51	20.89	20.05	21.27	19.36	20.51	20.02	20.59	19.56	20.11	20.62	20.41
beta-Monostearin	22.52	22.1	22.21	23.25	23.56	23.32	22.36	22.99		22.59	22.54	21.71	22.44	22.99	23.06	23.13	22.9	22.5	24.07	23.47	22.22	23.97	22.26	23.16	23.21	23.19	23.16	23.28	22.68	24.66	22.55	23.8	22.44	23.01	23.22	23.05	22.83	22.61	23.3	23.46	22.59	24.17	22.12	23.04	22.96	23.38	22.41	22.75	23.31	22.55
beta-Sitosterol	21.19	21.01	21.47	21.22	21.76	21.3	21.08	21.29		21.7	21.42	20.75	21.74	21.05	20.98	21.3	20.68	20.75	21.04	21.42	21.72	21.81	20.85	21.22	20.85	21.9	21.54	21.14	20.54	18.99	21.19	21.38	21.02	20.7	21.63	21.16	21.22	20.7	19.92	21.6	21.3	21.82	21.27	21.73	20.98	20.47	20.56	20.61	20.85	22.22
Butyro-1,4-lactam		12.95	13.6	13.34				14.17		18.57		14.46	14.02	19.53	13.71			13.11		14.32		14.18		14.69	14.47			14.02	13.35			13.44	16.21	17.72	17.27			13.73	13.67	13.6			13.85	13.28	15.04			17.7	14.29	14.03
C10 hydrocarbon	15.36	16.42	15.21	16.58	16.72	16.02	14.91	16.49	16.14	15.23	15.35		15.17	15.59	16.6	14.79	15	16.22	16.15	16.84	16.5	16.09	15.84	15.15	16.71	14.99	15.47	15.36	16.91	16.75	15	16.95	15.7	15.2	15.34	15.19	15.47	16.51	16.64	15.14	15.72	16.72	16.64	14.8	15.61	15.3	15.07	15.32		15.39
C11 hydrocarbon		16.65	16.79	16.96	17.22				17.27					17.42					17.89			16.39	17.42	17.16	17.44	17.13				15.95		17.64	12.51	17.18								17.16	16.98	17.44	17.84	12.36				
C12 hydrocarbon	16.54	15.44	15.61	15.74	16.59	15.1	16.63	14.72	15.46		16.43		14.97	15.51		16.08	16.03	16.03	15.94	15.46	15.85	16.7	15.61	14.68	15.44	15.01	14.94	14.84	15.18	16.1	14.81	15.11	15.59	14.87	14.97		16.49	15.92	15.18	16.38	15.6	14.02		15.33	15.11	15.35	15.74	14.74		16.29
C13 hydrocarbon	19.16	18.55			18.58	19.37	20.36	18.23	17.82	18.84	18.82	17.38	18.97	18.98		18.21	18.09	17.9	19.03		18.77	19.33	18.82			18.33		18.19		18.8		19.92	18.42	18.46	19.02	18.28	18.3	17.7	17.8	18.16	19.1	19.89	18.53		18.42	18.72	17.84	18.14	17.54	19.19
C14 Hydrocarbon	15.3	14.26	14.45	14.49	14.39	14.98	15.01	14.38	13.47	14.9	14.67	13.54	14.58	15.21	15.13	14.41	13.73	14.8	15.01	14.66	14.08	15.81	15.22	14.52		14.47	14.26	13.92	14.05	14.82	14.05	16.68	14.94	14.85	14.98	14.5	14.56	13.66		14.45	15	16.08		15.04	14.97	14.71	14.24	13.97		
C15 hydrocarbon	19.2	18.55	18.54	18.75	18.77	18.91	19.03	18.67	17.59	18.78	18.74	18.05	18.57	19.29	18.72	18.44	18.34	17.91	19.23	18.41	18.26	17.9	18.97	18.84	18.76	18.7	18.75	18.63	18.4	18.72	18.75	18.42	18.9	18.83	18.9	18.66	18.64	17.97	17.82	18.57	19.07	18.16	18.43	18.57	18.61	18.54	18.15	18.55	17.89	18.84
C16 Hydrocarbon	16.79	15.91	16.08	16.1	16.39						16.48	15.65	16.71	17		16.16		16.83	16.69	16.47	16.04	16.87	16.58	16.32	17.06	16.2	16.55			16.17		17.32	16.78	15.7		16.28	16.19				16.62	17.41	15.98	15.98	16.78					
C17 hydrocarbon	15.53	15.39	16.11		16.45	15.85	15.52	15.99	14.71	16.34	14.88	14.03	15.42	17.56		16.54	15.8	15.6	16.88		15.12	16.27	15.45	15.21	16.55	16.03	15.39		16.2	15.29	15.61	16.03	15.77	15.88	16.78	15.56	15.84	15.9		15.92	15.67	16.57	15.57	15.94	16.09	16	15.44	15.84	14.25	15.92
C20 Hydrocarbon																			15.37			15.67		14.6						15.14		16.03										16.21								
C21 Hydrocarbon		16.96		17										18.4								18.11	18.1			17.74				18.61		18.08	17.43	17.21		17.36						18.53		16.71		17				
C22 hydrocarbon									21.2														16.92	16.45	17.08				15.66	16.4																				
C23 Hydrocarbon	16.09	15.47	15.31							15.12		14.61				14.75		14.21	16.08	14.24		15.7	15.69			15.87				15.17		16.32	15.73			15.39					15.18	16.58	14.49	15.03		15.34				
C25 hydrocarbon	15.82	15.5			16.93		15.18	15.77		16.04			16.22				15.72	16.39	15.51				15.82				15.81	15.88			16.4	15.73				15.4	15.89	15.67								14.78	14.8	16.93		
Campesterol	23.68	23.02	23.22	23.61	23.89	23.9	23.57	23.45		23.66	23.8	22.32	23.86	23.71	23.39	23.58	23.02	23.07	23.46	23.51	24.34	23.43	23.14	23.74	23.5	24.18	23.56	23.23	22.93	21.37	23.65	22.86	22.96	23.23	23.63	23.42	23.43	22.95	22.12	24.04	23.74	23.55	23.11	23.86	23.51	22.93	22.61	23.08	23	24.08
Carnitine		14.23		14.94		15					14.61			14.69	14.91							15.39		15.74		14.64									14.84				15.24		14.95	15.63	14.6	14.53	14.75					
Cholesterol	27.37	27.15	27.34	27.67	27.62	27.58	27.41	27.46	25.41	27.74	27.46	26.73	27.5	27.53	27.56	27.48	27.37	27.39	27.45	27.3	27.77	27.37	27.25	27.73	27.51	27.65	27.57	27.55	27.36	26.09	27.53	26.79	27.24	27.4	27.64	27.52	27.43	27.33	27.13	27.7	27.45	27.31	27.29	27.54	27.59	27.29	27.21	27.54	27.3	26.96
Cholic acid or similar bile acid										15.67		16.86					17.73		17.31			16.86	18.62				18.07						18	17.39					17.67				16.25	17.85					16.33	
Citric acid/isocitric acid	24.06	21.91	23.51	23.26	23.72	24.04	23.97	23.54		23.68	24.55	23.16	23.39	22.41	23.5	23.46	23.78	23.14	23.29	23.36	23.5	23.99	23.84	23.15	22.83	21.25	23.97	23.28	23.22	20.81	24.41	22.81	23.97	23.23	23.67	23.28	23.85	22.86	23.13	23.4	24.57	22.23	23.67	23.02	23.39	23.14	23.46	23.79	23.29	23.87
Creatinine	19.85		18.95			19.95	19.84	19.95		19.76	20.07		20.83	19.81	21.37	19.7	20.6	19.2	21.39			20.82	20.38	20.32	20.9		20.49	19.68	19.04		20.67	19.71	20.71	20.35	20.5	20.5	20.13	19.18		18.98	20.81	21.07		21.68	19.81	19.78	20.25	19.75		19.98
Cystine			19.51				18.96	17.48		19.01			13.28			14.11	18.43	18.42		14.12		16.09						14.73	17.79		14.88						18.85	17.81		17.57							19.79	18.01		18.42
Decanoic acid	18.96	18.06	19.3	19.14	19.61	19.02	19.73	18.14		19	18.64	17.85	19.47	19.63	19.69	19.07	19.11	18.35	18.53	18.97	18.27	18.16	18.73	19	19.4	19.69	19.41	19.5	18.71	17.23	18.44	18.18	18.56	18.68	19.51	18.65	18.89	18.84	18.88	19.11	19	18.42	18.45	18.93	18.76	18.12	18.16	19.44	19.46	19.04
Dehydroalanine (possibly from cysteine)			16.51				16.22	15.6		16.76						13.93	15.35	14.74					14.94						15.96				15.73		16.72	14.08	15.78	16.4									15.89			
Dehydroascorbic acid (possibly alpha-ketoglutarate)						19.4										18.23								14.9			18.55				18.89					19.75					17.99						17.74			18.92
deuterated Myristic Acid (RTL std)	24.02	23.64	23.83	23.75	23.82	24.15	23.78	23.5		23.91	23.88	23.3	23.87	23.94	23.99	23.51	23.53	23.49	23.74	23.67	23.36	24.14	23.95	23.88	23.82	23.65	23.78	23.7	23.6	22.1	23.89	23.12	23.92	23.75	23.97	23.73	23.51	23.37	23.34	23.67	24.06	23.85	23.84	23.61	23.81	23.11	23.22	23.57	23.4	23.82
Diethanolamine	15.23			15.49		14.91				13.74	14.86	12.82		15.41	15.03	14.04	14.69	14.11	14.93		13.7	15.36	15.75	15.34	14.83		15.06	15.27	15.06	13.4		14.05	15.06	15.49	15.33	14.08		14.51			14.98	14.68	15.13	14.43	14.14	14.61		14.21		
Disaccharide	18.7	14.06	15.75	15.21	15.51	16.16	16.01	16.22		15.43	15.67	14.28	16.24	14.88	14.85	15.64	15.9	14.33	15.52	15.58	16.1	14.12	15.46	15.38	15.53	14.91	17.25	16.2	15.2	12.92	16.56	15.48	14.3	14.67	15.78	15.92	15.49	14.74	14.59	14.77	16.49	13.69	15.2	14.76	14.41	14.41	15.3	15.58	15.43	16.33
Docosahexaenoic acid	21.88	22.05	21.47	21.98	22.65	22.73	21.75	22.56		22.68	21.79	21.66	22.23	21.55	21.97	22.73	22.25	22.65	21.99	22.02	22.58	20.95	20.67	21.04	20.44	21.51	22.11	22.68	22.84	18.48	22.38	19.84	21.2	21.78	22.46	22.78	22.84	22.26	21.79	22.62	21.99	19.4	21.35	22.32	21.59	21.47	22.08	22.83	21.77	22.53
Docosanoic acid	13.19	14.11	14.48	15.81	15.65	14.29	15.21	17.11				12.27		15.97	13.08	14.56	15.04	17.01	14.82	15.18	15.54	14.92					15.88	16.17	14.34		15.19	14.48	16.02	15.52	16.05	15.41	14.88		15.48		14.29	14.42	13.76	14.74		13.7	14.28	17.83	14.49	17.41
Eicosapentaenoic acid	18.86	18.74	18.72	18.55	19.35	19.16	19.45	19.15		19.35	19.08	18.95	19.06			19.23	19.48	19.86	19.48	19.86	18.9						19.11	19.42	20.95		19.73		18.56	18.43	19.19	19.06	20.24	19.81	19.71	20.27	18.93		18.65	19.22	18.56	18.41	19.17	20.05	19.58	20.14
Erythritol/Theitol	19.48	18.69	19.13	18.68	19.01	19.04	19.44	18.84		19.04	19.04	18.51	19.37	18.36	19.35	18.26	18.89	18.19	18.47	18.14	18.15	19.61	18.75	18.95	18.78	17.95	19.32	18.71	18.57	16.31	19.25	18.95	19.55	18.6	19.24	18.71	18.98	18.5	17.89	18.72	19.15	18.7	19.08	18.4	18.68	18.25	18.65	18.93	18.21	18.93
Erythronic acid	18.84	16.87	18.4	18.2	18.32	18.34	19.1	18.39		18.64	18.9	17.83	18.65	17.68	18.43	17.99	18.22	17.84	18.06	18.03	17.74	18.41	18.67	18.86	18.27	16.4	18.69	18.19	18.06	17.47	18.57	17.71	18.57	17.86	18.57	18.07	18.5	17.89	17.72	18.14	19.03	17.16	18.45	17.9	18.2	17.67	18.2	18.33	17.91	18.69
Ethanolamine		17.55	19.86	19.02	18.77		18.27	19.88		19.33	20.18	18.75		19.73	18.87	19.92		19.16	19.21	19.54	19.28	20.22	18.42		18.97	19.58	17.81	19.35	18.02	18.23	21.54	19.98	19.55	20.59	19.63	19.03	18.62	19.67	18.15	19.64		19.57	18.08	18.11	19.1	18.75	18.93	19.97	18.13	19.47
Flavonoid or short-chain cholesterol ester	17.98	17.67	17.92	18.93	18.27	18.55	19.09	18.71	18.6	18.86	17.73	16.49	17.19	17.99	17.81	18.25	18.77	19.16	18.11	18.39	18.75	17.7	16.94	18.56		17.81	18.48	18.62	19.5	16.18	18.26	17.37	17.16	17.35	18.12	17.94	19.01	18.95	18.71	19.23	17.12	17.58	16.5	18.05	18	16.61	18.68	19.42	18.8	19
Fructose or similar ketohexose	21.63	20.67	20.79	20.83	20.96	20.59	22.18	21.14		22.06	20.22	19.92	21.01	20.87	20.44	21.41	21.29	21.74	20.43	20.47	19.99	19.94	20.59	20.43	20.63	20.44	21.81	21.68	20.88	17.11	21.47	19.55	20.79	20.77	21.12	21.75	21.5	20.88	20.57	20.59	21.36	19.46	20.74	20.62	20.96	21.04	21.64	21.43	20.52	21.34
Fructose-6-phosphate			13.77		12.28							13.27	14.06			15.59					15.3											14.04			12.77									12.89						14.9
Fucosterol	17	16.59	16.99	17.05	17.43	16.76	16.8	16.67		17.42	17.29	16.38	18.03	16.53	16.55	17.68	16.89	16.45	17.03	17.37	18.04	16.43	17.26	17.64	16.61	17.55	16.81		14.64		17.38	17.92	16.84	15.92	16.83	17	17.32			18.14	13.74	17.82	16.71	17.71	17.15	14.48	15.67	16.89	16.4	18.21
Fumaric acid	19.32					18.17	18.46				19.44	17.8			13.84	17.48	17.77				18.59					15.85	18.33				18.83					16.89	17.31		16.39		18.94					16.64	17.34		16.88	
gamma-Hydroxybutyric acid	17.71	16.87	17.72	18.31	18.21	17.04	17.45	17.32		18.35	16.15	17.21	17.44	18.71	18.17	16.5	17.38	17.45	17.45	17.51	17.75	18.16	16.24	17.8	18.2	16.93	17.22	17.5	17.98	15.65	15.41	18.08	17.39	18.06	17.69	16.82	17.58	17.99	17.52	17.18	15.74	17.01	16.98	17.66	16.98	16.81	17.52	18.37	17.28	18.19
gamma-Tocopherol	12.58	13.25	15.22	14.49	14.17	14.17	15.09	15.99		15.5		13.37	14.88	13.93	13.23	14.13	13.75	14.28	14.09	14.5	14.83	15.48	15.24	14.67		15.6	15.1	15.3	14.06		14.02	14.04	14.7	14.8	14.96	15.04	14.32	12.94	13.52	14.57	14.48	15.49	14.57	14.72		16.41	15.16	13.59	13.37	15.57
Gluconic acid or similar sugar acid	19.11	17.18	19.43	18.95	19.13	19.79	24.78	24.17		19.54	18.47	19.25	18.31	17.83	18.83	19.93	18.56	17.65	18.46	19.14	17.95	19.35	17.91	18.84	18.54	17.84	18.65	17.75	18.36	22.38	18.37	18.61	18.61	18.42	17.98	19.01	24.54	24.32	19.19	18.12	18.7	18.3	18.92	18.86	17.5	19.12	17.7	24.61	18.62	19.79
Glucose and other aldohexoses	27.19	26.93	26.84	27.12	27.24	26.58	27.05	26.76		27.21	27.08	26.72	26.88	26.89	27.05	26.76	26.84	26.69	27.13	27.09	26.89	26.91	26.84	27.14	26.92	26.78	26.94	26.82	26.93	26.8	27.02	27.02	26.81	26.78	26.99	27.03	26.8	26.77	26.93	26.81	26.67	26.9	26.63	26.84	27	26.84	26.82	27.01	27.16	27.23
Glucose-6-phosphate or similar	14.65		17.05	17.63	16.74	17.82	16.94	15.34		16.58	17.08	16.92	16.89			18.38	16.95	15.88		15.89	17.68	14.86	15.34				17.34	15.24	15.01			16.53			15.7		16.91	14.15		15.04	17.57	15.59	16.28	16.98			16.61	15.29	16.05	17.1
Glutamic acid	20.76	17.14	19.65	20.14	19.91	20.48	20.05	20.39		20.05	21.05	18.36	21.15	20.3	20.25	20.26	20.24	19.96	19.55	18.81	19.78	20.56	20.86	20.42	19.99	18.35	20.93	20.87	20.09	17.44	20.72	19.51	20.01	19.91	20.95	19.64	19.29	19.63	18.56	19.56	20.7	19.17	18.92	20.04	20.2	19.39	19.59	19.67	18.14	20.62
Glutamine	24.99	21.15	24.5	21.13	22.59	25.02	25.03	25.24		25.4	24.59	16.7	24.63	21.42	20.57	24.98	25.21	25.27	21.3	23.41	22.94	24.98	22.91	21.51	19.58	21.61	25.35	25.52	25.18	16.79	24.98	23.32	24.76	21.92	25.07	25.02	24.85	24.78	20.89	25.08	24.73	21.28	22.88	21.56	23.66	24.2	25.13	24.92	19.76	25.27
Glutaric acid			16.24	16.5	17.17	17.9	16.79	17.22		16.84	17.3	14.94	15.67	17.07	17.49	16.9	16.51	16.09	16.97	16.22	16.34				17.17		17.4		16.82		16.59					16.59	16.36	16			17.7		14.8	17.02			16.29	16.71		17.49
Glyceric acid	20.61	18.44	20.71	20.57	20.38	20.8	20.42	20.27		20.65	20.25	19.78	20.67	20.79	20.73	20.31	20.22	19.91	20.48	20.2	19.84	20.51	20.96	20.91	20.51	19.15	20.21	20.38	20.41	17.96	20.22	20.15	20.75	20.47	20.85	19.7	20.31	20.08	19.9	20.43	20.38	20.26	20.4	20.48	20.86	19.35	19.79	20.51	19.88	20.2
Glycerol	26.19	25.38	25.49	25.91	26.12	26.21	25.35	25.8		25.97	26.45	25.22	25.88	26.13	26.02	25.65	25.68	25.61	26.04	25.93	25.94	25.88	25.64	26.18	25.7	25.21	25.2	26.1	26.14	24.96	25.66	25.33	25.82	25.86	25.9	25.63	25.89	25.74	25.43	26.15	25.72	25.74	25.34	25.99	25.82	25.62	25.61	26	25.77	26.02
Glycerol 1-phosphate	23.44	21.04	23.44	23.31	23.43	23.46	23.81	23.51		23.92	22.81	23.18	22.93	23.73	22.9	23.6	23.34	24.09	23.79	24.25	23.13	22.68	22.92	22.04	22.28	20.08	23.09	23.22	23.92	19.23	23.58	22.36	23.59	23.41	23.53	23.22	23.64	23.7	23.93	24.05	22.98	20.69	23.52	23.24	23.1	22.63	23.59	23.86	24.36	23.58
Glycine	24.32	21.52	23.39	23.56	23.31	24.36	23.84	23.88		23.78	23.72	22.74	23.06	23.57	23.66	23.3	23.87	22.67	23.8	23.49	23.5	23.38	22.91	23.54	23.26	21.96	23.33	22.34	22.07	22.42	23.87	22.75	23.17	23.9	24.08	23.51	23.45	23.49	23.64	23.2	24.19	22.2	23.01	23.82	24.01	23.65	23.68	24.03	23.66	23.71
Glycolic acid	16.2	16.54	16.7	19.65	15.94	16.07	19.42	19.13		15.98	17.89	19.01	17.09	19.42	19.59	19.24	19.68	18.95	19.58	17.47	15.89		18.05	17.26	19.74		17.62	19.17	15.55		19.42	15.37	20.1		17.12	19.28	19.14	19.07	19.02	16.55	16.01	16.4	19.8	19.18	16.28	19.16	19.12	17.19	18.9	16.78
Glyoxylic acid					17.96		16.95			16.53		19.1		15.06			16.39	16.91	18.16		17.39								16.64									16.98		16.07			19.61				15.78	16.34	18.58	
Guanine								16.86		17.73			15.7					17.36										16.09	15.5				16.5					17.36		17.86								17.64		17.54
Guanosine			15.52				19.46										17.45	16.51											18.52		14.51		15.3				19.58	18.08	18.48	18.5										
Heptadecanoic acid/Octadecanol	20.28	19.58	19.62	20.11	20.42	20.13	20.1	19.55		19.93	20.12	18.7	19.51	20.08	19.93	19.77	19.76	19.69	20.16	19.78	20.22	20.16	19.65	19.63	19.48	19.88	19.87	20.07	20.09	18.05	20.18	19.85	19.48	19.92	19.82	19.86	20	19.55	19.41	20.01	20.27	20	19.28	20.06	19.82	19.62	19.57	20.24	19.37	20.14
Hexanoic acid (and/or Glycolic acid)					15.11			16.39		14.83	17.89							16.28				14.33						15.49	14.8			14.16					16.24	16.52									16.21			14.72
Hexitols	21.73	20.44	21.48	21.61	21.41	21.44	21.33	21.56		21.55	22.19	20.79	21.83	21.35	21.65	20.84	21.09	21.15	21.31	21.01	20.78	21.41	21.16	21.36	21.71	19.92	21.93	21.46	21.01	18.22	21.82	20.51	21.12	22.34	21.98	21.02	21.33	20.89	21.1	20.85	21.95	20.55	21.5	21.34	20.86	20.34	21.06	21.6	20.85	21.59
Hexosamine				19.62	19.8	19.97		20.17				14.54				19.87				19.28					19.55	19.24		20.49	19.34						19.58	19.56				19.74				18.95	18.97			20.17		20.36
Hexuronic acid	17.01	15.19	17.32	17.42	16.7	16.82	18.36	17.98		17.9	16.84	15.43	18.1	16.97	17.34	16.51	17.27	16.71	16.75	16.38	16.25	16.1		17.39	16.74	15.76	18.08	16.85	16.52	13.14	16.94	17.17		16.39	16.67	16.07	16.71	16.6	16	17.09	16.24	15.12	17.88	16.43	16.84	16.4	16.8	16.85	15.86	17.28
Homocysteine							14.89	16.15		15.17			14.75				15	14.97									14.95	14.85	15			13.18	14.26				14.68	14.95		14.32							14.78	15.11		15.89
Homoserine	17.63	17.11	17.29	17.53	17.72	17.66	17.03	17.16		17.2	17.28	16.7	17.11	18.04	17.41	17.29	16.84	16.7	17.55	17.27	17.15	18.19	17.48	17.51	17.62	17.67	17.16	17.33	16.91	16.46	16.96	18.01	17.48	17.41	17.49	17.2	16.94	16.66	16.56	17.34	17.5	18.31	17.03	17.38	17.17	17.34	16.63	17.06	16.92	17.12
Hydroxyprolines	19.02		18.11			18.64	18.75	18.32		18.37	19.03	18.03	18.53			18.71	19.14	18.05	18.46		18.53	20	18.7				18.69	17.82	17.33		18.92	19.07	19.02		18.87	17.54	18.24	18.13	17.75	18.2	18.94	18.77	17.64	17.96		18.02	18.38			
Hypotaurine	18.89	16.36	20.19	19.95	18.61	18.08	18.68	18		19.39	17.4	20.22	17.71	17.2	20.19	17.55	17.5	16.95	18.08	19.09	18.11	17.81	17.46	16.87	17.19		17.3	16.94	16.44		17.65	16.06	17.45	18.48	19.44	17.08	17.59	17.32	20.16	18.23	19.32	16.86	19.53	19.54	18.83	16.81	17.52	18.67	19.86	18.63
Hypoxanthine	19.95		17.9	18.75	16.21	15.43	18.24			15.75	18.96				15.9		19.32	16.14		15.86		15.75	17.02				18.08		16.42		19.59		19.28				18.52	18.61	16.25	17.83	19.84		15.68		19.17			16.26	15.3	17.86
Inosine/Adenosine	24.12		23.2	24.32	24.92	20.7	24.99	18.25		22.93	21.93	19.74	19.64		20.94	19.67	24.34	22.6	24.3	23.11		20.93	22.39	19.44			21.33		23.89	15.29	24.42		24.55		16.14	20.05	24.02	24.73	24.13	24.01	24.86		22.27	22.48	24.63			20.66	24.25	23.64
Isoleucine/Leucine	21.62	19.48	20.78	21.61	19.92	21.96	20.94	21.73		21.26	21.48	18.17	22.19	22.78	21	20.76	21.53	21.28	21.02	20.38	19	21.36	21.52	22.15	21.85	20.43	22.49	22.28	20.79	20.73	22.05	20.54	21.26	22.4	22.35	21.32	20.15	21.68	18.68	19.65	22.12	20.58	20.1	19.92	21.83	21.28	20.55	20.84	19	21.08
Ketopentose-5-phosphate	15.76		16.19	14.62	16.33	13.58	14			14.49	18.16	15.39	16.14			14.97	13.96			14.73	15.17	16.88	17.54						15.89			16.07	14.79	16.56	14.38			12.58	13.12	15.52	16.99	17.4	12.92	14.43				15.35	13.46	16.84
Lactic acid	26.08	27.38	26.39	27.03	26.92	26.47	26.13	25.57		26.48	26.15	26.07	25.74	27.01	27.84	27	25.97	27.29	26.65	26.41	26.77	27.21	26.72	26.99	26.86	27.44	25.57	25.93	25.97	26.41	25.78	27.22	25.65	26.2	27.18	26.01	26.32	27.45	27.03	25.89	26.53	26.16	26.88	27.17	26.06	26.06	26.93	25.82	26.51	25.85
Lauric acid	22.23	21.77	22.76	22.79	23.06	22.66	22.93	21.54		22.52	22.14	21.33	22.99	22.86	22.77	22.28	22.06	21.77	22.53	22.44	21.64	22.15	22.53	22.67	22.81	22.79	22.49	22.58	22.41	20.54	22.34	21.52	22.34	22.2	22.91	21.76	22.27	22.29	22.24	22.54	22.47	22.09	22.08	22.35	22.21	21.54	21.79	22.44	22.11	23
Linoleic acid	25.8	25.2	25.6	25.75	26.12	25.93	26.05	25.76		26.18	26.03	24.45	25.5	25.69	25.88	26.03	26.08	25.94	25.85	25.78	26.47	24.67	24.49	25.43	25.15	25.35	25.9	26.14	26.02	23.45	26.34	23.84	25.13	25.56	26.02	25.71	25.96	25.92	25.42	25.97	26.05	23.87	24.92	25.91	25.31	25.13	25.8	26.18	25.93	26.26
Lysine	24.48	22.63	24.94	22.82	23.23	24.67	24.93	25.31		25.06	24.12	23.14	24.18	20.57	21.71	24.43	25.25	24.49	21.11	24.57	24.34	24.72	22.88	20.52	19.81	21.39	25.25	24.43	24.12	20.73	24.55	24.1	24.19	22.14	24.59	24.6	24.67	24.42	23.89	24.5	24.45	22	24.2	22.92	23.15	23.68	24.92	24.81	23.74	25.11
Maleic acid	21.15	19.18	21.13	20.52	21.18	20.63	22.34	21.66		22.17	20.83	19.44	20.52	19.6	18.26	21	21.79	20.95	18.9	20.62	20.5	19.57	19.12	19.51	18.2	18.89	21.52	21.05	19.1		21.26	19.06	19.85	20.3	21.35	20.81	21.82	20.06	20	21.82	21.17	18.43	19.94	20.38	20.19	19.44	21.26	22.12	19.93	22.22
Malic acid	22.77	20.12	21.82	22.11	22.2	22.16	22.29	21.62		22.08	22.89	21.84	22.87	21.45	22.29	21.61	21.98	21.04	21.84	20.75	22.13	21.34	21.99	22.83	21.79	20.09	22.65	21.94	21.86	18.54	23.02	20.73	21.38	22.38	21.92	21.69	21.89	20.78	21.52	21.4	23	20.67	21.35	21.48	21.6	21.02	21.52	22.2	21.39	22.95
Malonic acid								17.1		17.25				17.34								15.98											15.68	16.44	17.03			16.93										16.98		
Methionine	19.91	15.85	18.65	18.38	17.89	19.86	19.07	19.97		18.94	19.99	16.57	20.15	18.95	19.16	18.33	19.98	18.64	19	17.67	18.48	19.21	19.81	19.79	18.77	16.24	20.73	20.48	18.93		20.15	15.81	19.13	19.19	20.22	18.99	18.29	18.79	17.26	17.69	20.48	17.59	17.64	17.69	19.26	18.3	19.24	19.08	17.49	19.31
Methionine sulfoxide			17.96				17.97	19.1		17.63			17.88				18.52	17.49		17.14		16.29	16.72				18.32	18.4	17.81				17.12		18.84		18.41	17.25		17.37			16.78			17.15	18.48	18.07		17.65
Methyl eicosatrienoate/Methyl arachidonate	20.92	20.15	20.29	21.29	21.5	21.21	20	19.89	19.48	20.93	19.79	20.97	20.1	22.28	21.6	21.05	20.04	20.83	21.66	21.41	20.94	18.52	20.32	20.84	21.59	21.19	19.93	20.65	20.42	17.65	20.77	19.26	20.96	21.19	21.32	21	20.27	20.53	21.12	21.29	20.79	18.16	21.15	21.45	21.36	20.75	19.78	20.58	21.47	19.93
Methyl linoleate	21.86	21.28	22.1	22.36	22.14	22.07	22.09	21.95	20.71	22.21	20.9	21.85	21.34	21.74	22.43	21.74	21.84	22.12	22.93	22.35	22.29	20.39	21.54	21.93	22.32	21.95	21.88	22.08	22.02	19.1	21.84	20.58	21.98	22.3	22.05	21.83	21.78	21.76	22.41	22.31	21.82	20.18	22.27	22.2	21.91	21.68	22	22.05	22.57	21.67
Methyl oleate	19.85	18.09	19.58	19.84	19.66	19.77		15.65	20.71	20.26	20.03	19.13	19.44	20.29	19.64	19.6		19.72	19.95	19.97	19.92		19.29	18.78	19.36	19.24	19.22	20.26	20.04	16.69	19.96		19.85	19.3	20.2	19.17	19.69	19.7	19.53	20.11	19.49		19.71	19.56	19.58	18.96	19.72	19.83	19.3	21.67
Methyl palmitate	22.69	21.93	22.36	22.9	22.89	22.89	21.98	21.98	21.72	22.55	21.67	22.62	21.84	23.83	23.07	22.49	21.87	22.47	23.53	22.87	22.84	21.18	22.48	22.59	23.21	22.75	21.85	22.32	22.4	21	22.36	21.79	22.64	22.96	22.79	22.37	22.15	22.22	22.94	22.94	22.46	21.13	22.89	22.71	22.84	22.4	21.95	22.38	23.09	21.91
Methyl stearate	22.45	22.02	22.32	22.99	23.06	22.94	21.78	22.1	22.39	22.19	21.55	22.92	21.91	23.94	23.11	22.55	21.79	22.4	23.76	23.26	22.51	22.35	22.54	22.69	23.08	22.79	21.87	22.33	22.4	22.91	22.17	22.86	22.97	23.01	22.77	22.52	22.19	22.06	23.26	22.93	22.28	22.24	22.99	22.81	23.1	22.78	21.96	22.27	23.22	21.53
MSTFA artifact	19.99	18.79	19.19	19.1	19.32	20.78	19.63	19.63		20.67	19.93	17.22	18.94	19.68	18.88	20.25	18.6	18.78	18.72	19.05	18.47	19.91	18.67	18.69	18.34	20.17	18.76	18.29	18.19	18.93	19.76	19.39	19.7	19.53	19.99	20.63	19.09	19.05	18.04	19.84	20.13	19.37	18.93	18.89	19.96	20.46	19.05	19.64	18.44	20.38
Myoinositol	23.24	21.91	23.56	23.31	22.55	23.35	23.72	23.18		23.49	24.24	23.77	24.18	23.19	23.34	23.49	23.38	23.19	22.8	23.02	23.52	24.18	24.31	23.93	23.19	22.46	23.89	23.72	22.87	21.58	23.71	23.08	23.82	23.23	24.27	22.88	22.96	22.72	22.82	23.29	23.72	23.46	23.47	23.2	23.45	22.63	22.97	23.23	22.73	23.79
Myoinositol-2-phosphate	18.15	18.55	18.1	19.12	19.46	18.65	20.58	19.01		19.89	17.55	16.14	18.03		15.36	18.77	18.61	20.24	17.84	19.44	18.2	18.42	16.48				18.4	18.79	20.02		18.55	17.79	17.06		18.17	17.96	19.49	20.34	18.93	20.56	15.3	17.07	18.35	18.36	18.24		19.22	20.04	19.5	20.69
Myristic acid or Pentadecanol	21.57	21.38	21.53	21.94	22.26	21.71	22.21	20.94		21.65	21.33	20.28	21.3	22.13	21.05	21.68	21.66	21.52	22.27	21.76	21.04	21.13	20.76	21.86	21.24	22.12	21.28	21.77	22.97	19.79	21.11	21.07	21.03	21.84	21.52	21.24	21.69	21.96	21.27	22.42	21.47	21.29	20.87	21.95	21.21	21.38	21.31	22.13	21.47	21.57
N-Acetylglycine				16.41		17.03					16.74	15.68			15.25	16.21					16.34				16.92								17.03	16.76	16.83				15.65						16.45				16.47	
N-Acetylleucine		14.06	15.75	15.04	15.28	15.34	16.35	16.16		15.48	15.82	14.2	17.02	15.46	14.92	14.87	16.79	14.74	14.57	15.01	15.07		15.15	15.76	14.72	14.11	16.84	15.79	14.92		18.78	15.25		15.83	15.64	16.34	14.69	14.71	14.47	14.7		14.63	14.9	14.72	15.36	14.7	14.88	15.66	14.81	15.84
N-Acetyltryptophan			15.91	14.35	13.84		17.42	15.69		17.03		13.13	13.51				16.44	16.19		16.26	13.6							13.52	16.08		15.02				14.51		16.4	16.17	15.6	16.28			13.69				16.54	16.6		17.04
N-Acetyltyrosine	16.76		17.44		17.52	18.38	17.44	16.67		16.73	17.65	16.82	17.02		16.25	17.09	17.38	17.04	15.17	16.18	16.53		18.1	15.26	14.92		17.01	15.99	17.04		17.43			15.98	17.13		17.27	16.9	16.68		16.49		15.3	15.38				17.3		16.76
Nicotinic acid		18.55		18.95	20.99			22.94		23.07			22.58	23.05	18.71			21.02	19.03	20.49		21.82	19.47	22.18	19.43			20.18	18.55	21.68		18.63	22.23	21.72	23.1			22.23		22.07		20.36	18.53	18.07	23.02			22.91		22.15
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	17.39		15.37		13.97	17.84	16.86	16.76		16.48	17.13	13.03	16.31	17	16.05	15.68	17.42	16.37	15.98		15.75	17.44	17.41	16.57	16.65		17.75	16.68	16.27	14.93	16.55		17.6	16.9	17.47	16.03	15.6	15.69		15.49	17.48	16.26	14.83	14.94	17.44	16.18	16.74	16.8	13.33	16.02
N-Methylglutamic acid				16.35											16.72									17.78	16.68									14.64					16.64	15.42						16.18	16.63			15.58
Nonanoic acid	19.5	17.87	18.9	19.57	20.31	20.14	19.89	19.75		19.97	19.76	17.77	19.46	20.11	20.21	19.86	19.32	19.27	19.51	19.42	18.32	18.53	18.9	19.32	20.09	19.65	19.84	20.22	19.46	17.55	19.49	18.14	18.67	19.59	20.25	19.37	19.42	19.33	19.13	19.67	19.89	18.18	18.27	19.45	19.88	18.84	18.84	19.61	19.26	19.77
Octanoic acid			18.09	18.5	19.15		18.26	17.99		16.28		15.36		18.48	17.79	19.92		19.04		17.44	18.38	18.1	16.64		18.68	19.58		19.35	18.14	18.23					17.62			19.05	16.59	19.29		18.74	16.94	17.04	17.27			19.11	16.31	17.09
Oleic acid	25.03	24.26	23.89	25.08	25.51	25.25	24.94	24.22		25.02	25.51	23.41	24.36	25.3	25.3	25.08	24.89	24.66	25.26	24.91	25.62	24.06	23.67	24.95	24.28	24.72	24.25	24.91	25.84	22.89	25.24	22.99	24.28	24.85	25.21	24.72	25.12	25.09	24.51	25.41	25.05	23.27	23.78	25.33	24.97	24.57	24.39	25.08	24.77	24.86
O-Methylphosphate	17.42	17.69	17.73	18.33	18.19	17.39	18.33	17.66		17.95	17.28	17.5	17.39	17.95	18.5	17.23	17.4	18.1	17.76	18.42	19.05	18.04	17.64	17.7	19.59	17.03	17.27	17.33	18.63	15.5	17.35	16.84	17.3	16.98	17.84	16.95	17.98	18.32	18.87	19.08	17.58	18.07	18.19	17.83	17.35	15.61	17.78	18.79	19.54	18.74
O-Phosphocolamine	16	17.52	17.92	18.02	17.4	15.05	17.49			16.87	14.45	16.6			15.88	14.99				16.28	16.87	18.55					13.69				14.51	17.92		15.62	14.51	14.76		15.4	16.64	16.26	16.52		18.02	16.51	15.7	14.54			16.89	17.39
Ornithine	24.06		21.43	21.33	21.55	24.04	22.32	22.82		22.41	24.55	20.02	23.39		23.5	21.79	22.83	22.1	23.29	21.43	21.89	21.62		19.73		21.25	22.55	22.14	22.55	20.81	23.04	20.89	21.6	23.23	23.67	22.02	22.19	21.74	20.69	21.56	24.58		20.55	21.41	23.39	22.43	22.52	22.1	20.62	22.38
Palmitic acid	26.08	25.37	25.28	25.98	26.29	26.1	26.02	25.47		25.96	26.04	24.69	25.34	26.09	26.03	25.87	25.73	25.66	26.1	25.96	26.21	25.47	24.97	25.88	25.56	25.76	25.71	25.95	26.46	24.43	26.06	25.04	25.22	25.76	25.97	25.8	26.17	25.81	25.6	26.25	26.05	25.22	24.94	26.11	25.9	25.42	25.53	26.04	25.83	25.98
Palmitoleic acid	22.66	21.72	20.86	22.84	23.47	22.94	22.95	21.09		22.81	22.53	20.69	21.29	23.35	22.94	22.43	22.06	22.41	23.31	22.83	22.62	20.88	20.34	23.32	21.99	22.09	21.11	22.38	24.47	20.08	22.27	19.87	21.48	22.54	22.52	22.05	23.31	22.83	21.88	23.71	22.44	20.64	20.97	23.24	22.62	22.23	22.07	22.76	22.45	22.62
Pantothenic acid	18.09	17.19	18.69	18.53			17.45	17.53		18.73		17.9	18.84		19.65			17.01			17.5	18.49	18.47	19.16			17.62		18.82		18.17	17.03	18.37		20.38		17.69	17.81		17.71		18.35	18.46	18.28	17.67		17.04	18.04	18.93	18.28
Pentadecanoic acid/Hexadecanol	17.45		15.15								17.5	12.48		11.28	14.11								15.58		12.81													14.82			18.53		13.36		16.6					
Pentitols	18.11	15.45	19.6	17.98	18.18	17.56	21.42	19.97		19.24	18.17	17.62	19.29	17.56	18	18.11	20.34	19.18	19.06	18.81	18.23	19.36	18.38	18.76	17.57	17.44	20.89	19.9	19.35		20.23	19.62	19.06	17.47	17.79	18.51	21.29	18.9	18.79	19.27	19.07	18.26	18.91	17.76	17.41		20.61	19.81	17.97	20.07
Pentonic acids														15.86	16.91	18.09			17.42	17.96	16.68			17.38	16.37							17.06							17.35			16.96		17.22	20.25			18.72		
Phenol	15.51	14.72				15.27		14.67		14.68	16.53						16.77			14.78					18.29	15.12	15.16	15.15	14.08	18.7	15.54	14.83								14.3	15.95			14.64	14.79			14.75		14.75
Phenylalanine	21.98	18.72	20.47	21.39	21.02	22.3	20.94	21.85		21.31	22.13	19.66	22.34	21.76	21.75	21.28	21.57	21.2	21.32	20.25	20.77	21.83	21.58	22.05	21.37	19.69	22.35	22.25	21.27	19.37	22.25	20.88	21.6	21.18	22.25	21.74	20.27	21.04	19.54	20.39	22.59	20.77	20.06	21.11	21.6	21.02	21.14	20.69	20.1	21.91
Phosphoric acid	24.86	24.24	23.78	25.05	25.16	25.57	25.37	24.92		25.17	24.67	23.95	25.46	25.64	25.44	25	25.02	25	24.33	24.54	24.66	25.92	25.49	25.54	25.52	24.5	25.56	24.84	24.66	22.55	25.15	25.04	24.68	25.81	25.01	25.09	24.96	24.84	24.33	25.05	24.78	24.99	24.86	25.04	24.65	23.93	24.76	25.13	24.62	25.46
p-Hydroxyphenyllactic acid		15.98						16.56			17.34	16.01	17.1	18.69	18.55				17.99				17.07	18.03				15.83						17.57					16.97			16.54							16.96	
Pimelic acid	19.16	16.35	16.86	17.97	19.2	18.92	17.64	17.46		17.76	18.87	17.52	17.63	18.64	18.26	18.67	17.79	17.08	17.6	17.51	17.4	18.23	17.63	17.59	18.63	18.64	17.67	18.58	18.22		18.08	17.26	17.21	18.08	18.44			17.9	17.51	18.07	18.61	16.31	15.93	18.22	17.91	17.36	17.01	17.22	18.72	18.05
Proline	21.35		19.03	18.75		21.3	20.17	21.47		19.1	21.17	15.26	22.29	20.81	19.43	19.75	21.67	20.07	19.78	17.87	19.35	21.36	22.18	21.13	19.56	18.41	22.4	22.43	19.4	19.82	22.17	19.6	21.12	21.04	21.98	20.37	19.31	20.7	16.44	18.3	22.23	20.49	18.41	17.4	20.91	20.4	20.3	19.81	16.01	20.12
Prunetin or similar isoflavone	14.92	14.53	14.26	16.18	16.11	15.23	14.01	15.44		15.08	15.12	13.22	14.53	15.66	15.71	15.2	15.02	14.08	16.36	14.11	15.38	15.44	13.28	15.97	15.79	15.72	15.5	15.97	14.52	14.67	15.55	14.77	13.66	15.43	15.46	15.1	15.05	14.15	15.08	15.25	14.79	15.04	13.38	16.23	14.45	14.64	14.05	14.82		14.21
Pseudouridine	20.98	20.4	20.5	20.26	20.97	20.93	20.99	20.53		20.96	20.19	20.03	20.79	15.53	17.07	20.37	20.48	20.41	17.37	20.16	19.73	20.64	20.54			17.14	20.27	19.99	20.44		20.56	19.86	20.89	19.4	21.21	20.26	20.59	20.9	20.13	20.34	20.68	19.23	20.89	20.06	20.31	19.79	20.02	20.82	20.02	20.29
Purine riboside	19.93	18.36	19.04	19	20.02	19.99		18.75		18.35	19.18		19.32	18.69	19.75		19.02	17.55	19.59		17.47	19.14	19.08	19.28	18.75	18.25	18.61	17.95	17.87		19.43	17.31	19.89	19.2	19.36	18.91	18.95	19.75		18.44	19.08	17.5	19	18.05	19.4	18.6		18.31	18.23	19.83
Putrescine	14.5	13.43	15.2	13.22	14.52		14.29	14.67		14.18	13.95	16.99	15.24	13.37	15.06	13.72	14.82	13.55	13.9	13.43	14.74	15.52	14.21	14.4	13.81	12.33	13.98	12.05		13.6	15.13	15.41	15.82	14.04	15.37	14.1	13.99	14.21	16.83	13.71	14.9	14.59		14.72	13.49	12.97	14.85	13.36		14.79
Pyrophosphate					14.16		19.43										13.51			14.76												14.85	14.93							19.91								18.93		15.1
Pyrrole -2-carboxylic acid	14.73	12.19	13.62		13.75	13.5	13.47	14.49		14.68	14.85		13.57	15.11		12.71	12.74	13.92		12.8	13.16	14.63				12.93	13.22	12.98		14.22	13.59	13.4	14.14	14.84	14.88		12.48	14.25	13.36	14.31		14.75	13.43	12.55	15.55	12.37	12.57	14.57	13.28	14.2
Pyruvic acid	23.04	20.37	20.71	19.02	21.05	22.3	22.81	22.15		22.81	23.17	18.71	22.72	15.32	21.02	21.39	22.42	21.32	18.78	18.79	21.2	22.01	22.16	21.66	21.76	20.16	23.09	21.83	21.45	20.57	23.03	17.83	21.44	20.8	22.13	22.11	22.2	21	17.36	22.48	22.95	17.34	17.99	18.25	21.98	21.05	21.61	22.26	17.25	23.33
Sebacic acid	18.14				18.24		18.43				18.21			19.04	18.17	18.31		17.23	18.74				17.16	18.77	18.89	18.23	18.39	18.28			18.31	17.92	17.91		18.45	17.4	18.01	17.39		17.5				18.54	18.13		17.38	18.16	17.06	
Serine	23.02	18.71	21.71	22.12	21.62	22.78	22.11	23.29		21.91	22.72	18.84	22.87	22.39	22.72	21.57	23.11	21.94	23	21.69	21.33	22.66	22.48	22.86	22.35	19.86	23.62	23.76	22.73	21.47	23.07	21.18	22.35	21.92	23.28	22.03	21.81	22.92	20.49	20.3	23.28	21.51	21.31	21.75	22.49	21.88	22.49	22.05	20.05	21.82
Serotonin		12.48		13.57	14.93	13.7				14.08					12.91				12.95	12.97	13.3															12.54		12.28		13.75	13.12			13.65						11.83
Siloxanes_R1	17.8	16.66	17.39	18.1	17.16	17.84	16.94	17.89	16.87	16.77	17.15	17.71	16.35	17.36	20.01	17.04	16.6	15.11	18.44	17.7	16.07	18.42	16.25	16.64	16.85	15.69	16.86	17.22	16.32	16.67	17.6	19.68	17.05	17.18	16.7	17.05	16.89	16.49	17.78	16.58	18.01	17.79	19.75	19.41	17.51	16.99	16.17	17.38	19.07	17.08
Siloxanes_R2		15.28	15.96	15.82	14.91							17.09		15.79	16.13				15.48	16.37	15.18			15.88	16.49				15.48					14.18				15.34	17.35	13.26			15.96	15.58	15.62				17.23	
Siloxanes_R3	15.89	15.11		16.3	17.11		15.79		14.2			15.29		16.13	16.78		15.17			16.85		17.12			17.2					13.71	16.08	17.7				15.15		15.62	13.27			16.78	17.14			15.07			15.13	
Siloxanes_R4						15.47				16.24	15.81			15.77		15.53								14.73	16.3	14.78				14.03	15.93	16.11	14.87	15.6	15.09			15.22		15.72					15.61	14.49				
Siloxanes_R5				16.11			13.73							14.28		14.18									14.94										14.51								14.72							
Siloxanes_R6	14.33			15.06			13.87	13.58						14.29		14.45						14.94		14.47	14.72			13.82			13.72	15.15			13.85		14.46				14.29		14.95		13.61			13.96		14.08
Siloxanes_R7		14.47		17.73	17.63									14.32		16.69						15.84			14.28							14.91					14.22					14.54	15.24	17.33						
Siloxanes_R8					15.61									15.88	15.08							15.15		14.83	13.85						14.44	14.83											13.94							
Siloxanes_R9				14.68	14.46		14.06							14.66		14.14						14.4			13.28						14.77	14.94				14.23		13.7			13.74		14.26							
Siloxanes_R10				14.74	14.7																	14.74										14.85	14.04									14.43	13.5							
Siloxanes_R11	13.72			14.51	14.31											15.01						15						13.1			14.48	14.95				13.95					14.7	13.89								
Sphingosine	14.63	14.37	16.48	17.46	15.81	19.06	17.82	17.53		16.4	15.68		15.74	15.71	14.1	14.12	17.22	13.99	15.34	13.34	17.55	14.46		17.08	14.19	14.47	18.1	16.9	15.06		15.55	14.82	15.05	15.35	16.08	17.04	18.32		14.42	14.21	15.09	15.4	15.27	15.56	12.6	15.44	17.35	17.18	15.17	16.48
Squalene					15.11						16.34								14.83		17.35			15.75		14.24	16.96	16.35			16											14.74		15.12						
Stearamide	19.33	16.31	16.79	17.58	18.76	19.38	19.74	18.37		18.37	19.08	15.71	18.01			20.11	20.06	19.1		18.72	16.49					16.75	19.92	19.1	19.74		20.49		16.38	15.18	18.23	20.42	20.97	17.87	17.62	17.74	18.47		15.26	16.72	15.85	17.19	18.64	19.65	18.12	20.26
Stearic acid	25.77	25.4	25.41	25.55	25.89	25.61	25.53	25.42		25.66	25.49	24.77	25.41	25.57	25.25	25.52	25.36	25.47	25.64	25.32	25.34	25.82	25.15	25.17	25.11	25.52	25.4	25.53	25.64	24.35	25.51	25.66	25.32	25.37	25.37	25.48	25.58	25.34	24.87	25.75	25.7	25.75	25.13	25.48	25.35	25.12	25.06	25.61	25.08	25.64
Succinic acid	23.04	20.76	22.89	22.28	22.24	22.46	20.78	21.59		21.3	22.51	22.67	22.34	22.48	22.32	21.44	21.64	20.88	22.21	21.07	22.08	21.02	22.14	22.85	22.09	20.3	22.41	21.87	21.95	19.66	22.21	21.41	21.39	22.68	21.75	21.48	22.42	21.2	21.92	21.54	22.92	21.83	21.73	22.03	21.4	20.96	21.41	22.61	21.63	22.32
Sucrose and similar disaccharides	16.77	16.43	18.28	17.97	17.24	19.32	17.4	17.02		17.83	16.81	16.65	18.58	18.88	17.26	18.16	16.88	15.45		15.39	17.64	16.04	19.04	17.66	16.91	17.52	19.3	16.8	16.35	13.54	16.48	18.86	15.9	17.44	16.96	18.31	16.98		13.91	15.16	17.28	19.03	18.29	16.84	17.27	16.14	16.3	17.19	14.43	17.15
Tetracosanoic acid				14.89	14.81			15.05				14.03					14.97	13.63			15.08							15.82	14.84									14.55	14.83	15.56							13.9	15.27	14.64	
Tetradecanedioic acid				13.87							18.1			17.2	17.27	13.4			17.87					16.61	15.71	17.23		13.35				14.4			17.66							16.73	13.68							
Threonic acid	22.64	20.84	22.97	22.98	22.48	22.68	22.72	22.45		22.76	22.29	22.04	22.86	22.87	22.72	22.56	22.69	22.25	22.54	22.5	21.86	22.7	22.51	23	22.57	21.06	21.95	22.8	22.39	18.45	22.77	21.87	22.55	22.71	22.77	22.24	22.28	22.18	22.14	22.38	22.63	21.97	22.61	22.66	22.48	21.7	22.38	22.47	22.36	22.55
Threonic acid/erythronic acid		15.27	17.06	17.41	17.03	16.98		15.75		17.17			17.26	18.17		17.55	16.27	16.76	16.81			18.43		17.8	16.98	17.4	17.42	18.02	15.77			17.83	16.43	17.53	17.95	18.38	16.82			16.23	16.4	17.98	15.08	16.56	17.32	17.07	17.36	16.31	15.74	17.22
Threonine	23.37	19.89	22.74	22.36	22.1	22.77	22.81	23.5		22.26	23.22	20.74	23.46	22.46	23.33	21.8	23.35	21.88	23.3	22.15	21.83	22.83	22.88	23.3	22.4	19.99	24.12	23.71	22.89	21.97	23.59	21.64	22.68	22.46	23.43	22.24	22.46	22.88	21.54	21.05	23.76	21.78	22.14	22.17	22.77	21.76	22.89	22.58	21.36	22.45
Threose/erythrose		14.5			13.8		14.58				14.09					13.25								14.27	11.79	13.87	14.19	14.41			14.88			13.11			13.99				14.52	12.73			14.38		13.69			
Trisaccharide		15.86	20.06	14.36		14.99	17.52	17.94		17.43	15.23	14.68	18.3				17.44	15.83	16.11		17.64	16.82	18.32	15.84			17.43	17.33			16.54	17.45	16.37	15.2	16.22	15.7	16.86		14.65		15.8	18.04	17.77				17.55	16.84		17.93
Tryptamine/Norepinephrine		16.54	17.95				17.19	18.32		17.74		18.84				15.76	17.88	16.36		16.68		16.24					16.54	14.95	14.88		15.05					16.22	17.43	15.8	17.62	17.12	15.92		16.47				17.12	17.33	17.65	17.36
Tyrosine	23.27	21.59	23.6	21.51	21.27	23	23.98	24.24		24.03	22.97	21.31	23.42	18.72	19.94	22.66	24.14	22.82	19.59	22.94	22.57	22.61	21.6	18.99	17.79	20.02	24.06	23.43	23.14	16.17	23.59	21.55	22.88	20.75	23.34	22.92	23.41	23.23	22.49	23	23.57	19.7	22.73	21.65	22.04	22.02	23.81	23.73	22.23	23.99
Unknown-possibly propylene glycol	22.86	25.58	22.35	23.32	23.6	23.01	22.8	22.63		22.89	23.15	23.71	22.36	25.42	23.43	22.73	22.04	22.15	23.51	23.29	23.83	22.32	22.29	22.79	24.68	22.61	22.73	22.92	22.88	21.54	22.49	26.34	22.25	24.51	23.25	22.43	22.16	22.62	23.27	22.96	23.26	26.54	22.21	23.28	22.98	21.79	21.69	22.52	23.97	22.76
Uracil	18.37	17.08	18.62	18.71	17.48	17.53	18.3	17.28		18.91	18.81	19.12	19.32	19.15	19.43	18.74	18.09	18.69	17.52	17.64	18.94	19.28	19.61	18.92	18.54	17.88	18.71	18.22	18.06	17.27	18.33	19.54	18.74	19.7	19.34	17.68	18.19	17.74	18.02	18.19	19.11	19.89	18.11	18.94	18.69	16.41	17.16	19.16	17.16	18.69
Urea	24.89	24	25.78	26.27	24.11	24.82	25.38	25.23		25.93	24.57	26.72	23.86	25.08	25.48	23.89	23.89	26.11	24.24	25.82	23.32	25.56	24.87	24.86	25.7	26.29	24.45	23.95	24.66	26.09	24.77	24.33	24.93	24.48	24.91	24.32	24.17	24.23	26.89	24.07	24.49	23.48	23.66	25.83	25.67	25.24	23.4	24.15	23.62	23.68
Uric acid	19.13	21.04	22.44	20.48	22.87	21.74	20.23	20.55		22.15	21.87	22.86	22.13			23.11	19.07	20.84	11.67	23.58	20.96	23.36	22.23			17.56	19.25	20.81	22.03		20.08	19.83	21.89		21.39	20.15	20.33	20.13	22.45	22.11	20.8	17.4	23.16	21.13	19.1	20.17	19.38	21.64	22.98	22.05
Uridine	17.03	16.52	16.72	17.07	17.25	16.73	15.7			16.61	17.06	16.43	16.48	17.55	16.58	16.34	16.32	15.98	17.04	16.34	16.52	17.23	16.98	16.12	16.95	17.35	16.66		16.39		16.57	17.24	16.83	16.97	17.08	16.87	16.16	15.94	15.94		16.61	18.02	16.6	16.62	16.54	16.8	15.43		16.15	
Urocanic acid			16.21								15.92										13.65		16.45				15.49				14.63	15.47															16.23			
Valine	23.6	20.27	21.73	20.9	21.28	24.11	23.31	23.68		23.21	23.52	19.87	23.29	23.66	21.81	22.98	23.76	23.15	22.88	21.16	20.3	22.7	23.19	23.52	22.08	21.27	24.29	23.71	21.62	21.13	23.75	21.5	23.02	23.2	23.86	23.56	22.3	22.06	20.58	22.06	23.83	21.62	20.48	21.32	23.87	22.88	22.69	22.92	20.75	23.2
Xanthine	21.01		19.97	19.94			20.62			17.84	21.23						20.34	18.31		18.31							19.38		18.49		20.94		20.69				19.86	19.95	18.27	19.71	21.24		18.46					19.11	17.63	19.53
Xanthosine			14.38				15.76			12.99							14.48	13.87											14.62									15.59	13.71	13.66			13.95					14.74		13.5
Xanthurenic acid							14.7			14.03							14.81	13.45											14.03								14.86										13.85			
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	CAS	Fiehn_reten_index
1,3-Dihydroxyacetone	96-26-4	918.45
1,4:3,6-Dianhydroglucitol	652-67-5	1167.28
1,5-Anhydroglucitol	154-58-5	1512.93
1-Dodecanol	112-53-8	1230.03
1-Eicosanol/Nonadecanoic acid	629-96-9	2018.98
2-Aminoadipic acid	542-32-5	1371.07
2-Deoxyuridine	951-78-0	2007.11
2-Ethylhexanoic acid	149-57-5	844.18
2-Hydroxybutyric acid	565-70-8	811.27
2-Hydroxyglutaric acid	13095-48-2	1231.03
2-Hydroxypyridine	142-08-5	742.61
2-Ketoisoleucine	1460-34-0	773.34
2-Ketoleucine	816-66-0	884.79
2-Ketovaline	759-05-7	798.11
2-Phenylacetic acid	103-82-2	968.04
3-(3-Hydroxyphenyl)propionic acid	621-54-5	1392.75
3-(4-Hydroxyphenyl)propionic acid	501-97-3	1426.09
3-Aminoisobutyric acid/beta-Alanine	107-95-9	1086.73
3-Indolelactic acid/Tryptophan	1821-52-9	1845.19
3-Nitrotyrosine, but more likely tryptophan	3604-79-3	1870.84
4-Hydroxymandelic acid	10/9/7198	1439.42
4-Hydroxyphenylacetic acid	156-38-7	1301.51
4-Hydroxypyridine	626-64-2	826.09
5-alpha-Coprostanol or similar oxysterol	80-97-7	2830.55
5-Hydroxylysine	1190-94-9	1700.07
6-Deoxyhexose	8/4/7658	1380.00
6-Hydroxynicotinic acid	5006-66-6	1222.21
Acetoacetate/2-Aminoisobutanoic acid	541-50-4	818.60
Acetylsalicylic acid/Salicylic acid	50-78-2	1169.80
Adenosine/Inosine	58-61-7	2302.53
Alanine	56-41-7	793.32
Aldopentoses	24259-59-4	1330.17
Alizarin	72-48-0	2241.37
Allantoin	97-59-6	1543.15
alpha Ketoglutaric acid	328-50-7	1232.93
alpha-Monopalmitin	542-44-9	2257.70
alpha-Monostearin	123-94-4	2447.43
alpha-Tocopherol	10191-41-0	2798.90
Aminomalonic acid	1068-84-4	1126.60
Arachidic acid/ 1-Heneicosanol	506-30-9	2117.96
Arachidonic acid (also Eicosapentaenoic acid)	506-32-1	2047.13
Arginine	74-79-3	1486.31
Asparagine	70-47-3	1327.71
Aspartic acid	56-84-8	1176.08
Azelaic acid	123-99-9	1460.91
Benzoic acid	65-85-0	920.97
beta-Hydroxybutyric acid	150-83-4	839.34
beta-Monopalmitin	23470-00-0	2224.22
beta-Monostearin	31566-31-1	2411.65
beta-Sitosterol	19044-06-5	3017.79
Butyro-1,4-lactam	616-45-5	831.15
C10 hydrocarbon		728.52
C11 hydrocarbon		792.27
C12 hydrocarbon		894.01
C13 hydrocarbon		945.37
C14 Hydrocarbon		1030.54
C15 hydrocarbon		1152.28
C16 Hydrocarbon		1273.07
C17 hydrocarbon		1337.83
C20 Hydrocarbon		1676.71
C21 Hydrocarbon		1799.37
C22 hydrocarbon		1844.05
C23 Hydrocarbon		2011.70
C25 hydrocarbon		2184.76
Campesterol	474-62-4	2921.94
Carnitine	541-15-1	1388.06
Cholesterol	57-88-5	2821.78
Cholic acid or similar bile acid	81-25-4	2957.85
Citric acid/isocitric acid	5949-29-1	1477.42
Creatinine	60-27-5	1213.13
Cystine	56-89-3	1964.00
Decanoic acid	334-48-5	1118.86
Dehydroalanine (possibly from cysteine)	52-90-4	870.00
Dehydroascorbic acid (possibly alpha-ketoglutarate)	490-83-5	1509.19
deuterated Myristic Acid (RTL std)		1495.36
Diethanolamine	111-42-2	1106.27
Disaccharide	6138-23-4	2399.85
Docosahexaenoic acid	6217-54-5	2235.82
Docosanoic acid	112-85-6	2313.74
Eicosapentaenoic acid	10417-94-4	2068.08
Erythritol/Theitol	149-32-6	1160.21
Erythronic acid	13752-84-6	1195.69
Ethanolamine	141-43-5	932.55
Flavonoid or short-chain cholesterol ester	480-18-2	2593.97
Fructose or similar ketohexose	57-48-7	1528.62
Fructose-6-phosphate	643-13-0	1968.21
Fucosterol	17605-67-3	3035.22
Fumaric acid	110-17-8	1012.32
gamma-Hydroxybutyric acid	502-85-2	905.59
gamma-Tocopherol	54-28-4	2660.15
Gluconic acid or similar sugar acid	526-95-4	1623.82
Glucose and other aldohexoses	50-99-7	1565.15
Glucose-6-phosphate or similar	3672-15-9	1981.50
Glutamic acid	56-86-0	1276.82
Glutamine	56-85-9	1435.12
Glutaric acid	110-94-1	1065.35
Glyceric acid	473-81-4	989.60
Glycerol	56-81-5	937.30
Glycerol 1-phosphate	34363-28-5	1418.03
Glycine	56-40-6	970.17
Glycolic acid	79-14-1	773.44
Glyoxylic acid	563-96-2	723.53
Guanine	73-40-5	1792.63
Guanosine	118-00-3	2431.75
Heptadecanoic acid/Octadecanol	506-12-7	1818.81
Hexanoic acid (and/or Glycolic acid)	142-62-1	770.62
Hexitols	50-70-4	1595.86
Hexosamine	1811-31-0	1773.42
Hexuronic acid	14982-50-4	1612.57
Homocysteine	6027-13-0	1322.30
Homoserine	672-15-1	1325.38
Hydroxyprolines	51-35-4	1132.84
Hypotaurine	300-84-5	1260.03
Hypoxanthine	68-94-0	1473.51
Inosine/Adenosine	58-63-9	2241.31
Isoleucine/Leucine	443-79-8	957.30
Ketopentose-5-phosphate	60802-29-1	1768.52
Lactic acid	79-33-4	760.69
Lauric acid	143-07-7	1315.13
Linoleic acid	60-33-3	1888.67
Lysine	56-87-1	1588.36
Maleic acid	110-16-7	982.64
Malic acid	617-48-1	1143.60
Malonic acid	141-82-2	1117.37
Methionine	63-68-3	1177.84
Methionine sulfoxide	3226-65-1	1522.70
Methyl eicosatrienoate/Methyl arachidonate	21061-10-9	1941.37
Methyl linoleate	112-63-0	1772.70
Methyl oleate	112-62-9	1778.94
Methyl palmitate	112-39-0	1600.31
Methyl stearate	112-61-8	1804.58
MSTFA artifact		995.66
Myoinositol	87-89-8	1754.62
Myoinositol-2-phosphate	103529-92-6	2079.87
Myristic acid or Pentadecanol	629-76-5	1516.54
N-Acetylglycine	543-24-8	953.61
N-Acetylleucine	1188-21-2	1097.39
N-Acetyltryptophan	87-32-1	2111.04
N-Acetyltyrosine	537-55-3	1800.04
Nicotinic acid	59-67-6	944.30
N-Methylalanine/2-Aminobutanoic acid/N-Ethylglycine	100-61-8	849.18
N-Methylglutamic acid	6753-62-4	1221.60
Nonanoic acid	112-05-0	1024.05
Octanoic acid	124-07-2	933.57
Oleic acid	112-80-1	1894.24
O-Methylphosphate	812-00-0	853.71
O-Phosphocolamine	1071-23-4	1442.32
Ornithine	70-26-8	1477.94
Palmitic acid	57-10-3	1719.22
Palmitoleic acid	373-49-9	1697.81
Pantothenic acid	137-08-6	1657.16
Pentadecanoic acid/Hexadecanol	1002-84-2	1630.83
Pentitols	488-82-4	1373.07
Pentonic acids	488-30-2	1432.39
Phenol	108-95-2	756.20
Phenylalanine	63-91-2	1287.40
Phosphoric acid	7664-38-2	942.26
p-Hydroxyphenyllactic acid	6482-98-0	1568.04
Pimelic acid	111-16-0	1263.57
Proline	147-85-3	963.35
Prunetin or similar isoflavone	552-59-0	2538.59
Pseudouridine	1445-07-4	1998.50
Purine riboside	550-33-4	2069.97
Putrescine	110-60-1	1399.03
Pyrophosphate	9/3/2466	1317.51
Pyrrole -2-carboxylic acid	634-97-9	1044.28
Pyruvic acid	127-17-3	754.96
Sebacic acid	111-20-6	1566.81
Serine	56-45-1	1018.66
Serotonin	50-67-9	2179.32
Siloxanes_R1		813.43
Siloxanes_R2		1010.96
Siloxanes_R3		1122.81
Siloxanes_R4		1285.35
Siloxanes_R5		1351.31
Siloxanes_R6		1732.10
Siloxanes_R7		1870.61
Siloxanes_R8		2004.15
Siloxanes_R9		2265.33
Siloxanes_R10		2390.65
Siloxanes_R11		2511.31
Sphingosine	123-78-4	2155.51
Squalene	111-02-4	2490.54
Stearamide	124-26-5	2120.35
Stearic acid	57-11-4	1920.02
Succinic acid	110-15-6	978.01
Sucrose and similar disaccharides	57-50-1	2295.03
Tetracosanoic acid	557-59-5	2505.94
Tetradecanedioic acid	821-38-5	1846.06
Threonic acid	12/4/3909	1212.37
Threonic acid/erythronic acid	55220-79-6	1035.35
Threonine	72-19-5	1042.82
Threose/erythrose	95-43-2	1107.67
Trisaccharide	17629-30-0	3029.91
Tryptamine/Norepinephrine	61-54-1	1862.93
Tyrosine	60-18-4	1605.93
Unknown-possibly propylene glycol		714.37
Uracil	66-22-8	999.96
Urea	57-13-6	918.12
Uric acid	69-93-2	1765.22
Uridine	58-96-8	2169.79
Urocanic acid	104-98-3	1675.60
Valine	72-18-4	886.68
Xanthine	69-89-6	1685.17
Xanthosine	146-80-5	2337.18
Xanthurenic acid	59-00-7	1931.58
METABOLITES_END
#END