#METABOLOMICS WORKBENCH michaelsa93_20160505_105147_mwtab.txt DATATRACK_ID:617 STUDY_ID:ST000393 ANALYSIS_ID:AN000629 PROJECT_ID:PR000307
VERSION             	1
CREATED_ON             	May 10, 2016, 12:16 pm
#PROJECT
PR:PROJECT_TITLE                 	Long-Chain Fatty Acid Combustion Rate Is Associated with Unique Metabolite
PR:PROJECT_TITLE                 	Profiles in Skeletal Muscle Mitochondria
PR:PROJECT_SUMMARY               	Incomplete or limited long-chain fatty acid (LCFA) combustion in skeletal muscle
PR:PROJECT_SUMMARY               	has been associated with insulin resistance. Signals that are responsive to
PR:PROJECT_SUMMARY               	shifts in LCFA β-oxidation rate or degree of intramitochondrial catabolism are
PR:PROJECT_SUMMARY               	hypothesized to regulate second messenger systems downstream of the insulin
PR:PROJECT_SUMMARY               	receptor. Recent evidence supports a causal link between mitochondrial LCFA
PR:PROJECT_SUMMARY               	combustion in skeletal muscle and insulin resistance. We have used unbiased
PR:PROJECT_SUMMARY               	metabolite profiling of mouse muscle mitochondria with the aim of identifying
PR:PROJECT_SUMMARY               	candidate metabolites within or effluxed from mitochondria and that are shifted
PR:PROJECT_SUMMARY               	with LCFA combustion rate. This proof-of-principle study establishes that
PR:PROJECT_SUMMARY               	large-scale metabolomics methods can be applied to organelle-level models to
PR:PROJECT_SUMMARY               	discover metabolite patterns reflective of LCFA combustion, which may lead to
PR:PROJECT_SUMMARY               	identification of molecules linking muscle fat metabolism and insulin signaling.
PR:PROJECT_SUMMARY               	Our results suggest that future studies should focus on the fate of effluxed TCA
PR:PROJECT_SUMMARY               	cycle intermediates and on mechanisms ensuring their replenishment during LCFA
PR:PROJECT_SUMMARY               	metabolism in skeletal muscle.
PR:INSTITUTE                     	University of California, Davis
PR:DEPARTMENT                    	Genome and Biomedical Sciences Facility
PR:LABORATORY                    	WCMC Metabolomics Core
PR:LAST_NAME                     	Fiehn
PR:FIRST_NAME                    	Oliver
PR:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
PR:ADDRESS                       	CA 95616
PR:EMAIL                         	ofiehn@ucdavis.edu
PR:PHONE                         	(530) 754-8258
PR:FUNDING_SOURCE                	NIH U24DK097154
PR:PUBLICATIONS                  	http://dx.doi.org/10.1371/journal.pone.0009834
#STUDY
ST:STUDY_TITLE                   	Long-Chain Fatty Acid Combustion Rate Is Associated with Unique Metabolite
ST:STUDY_TITLE                   	Profiles in Skeletal Muscle Mitochondria
ST:STUDY_SUMMARY                 	Incomplete or limited long-chain fatty acid (LCFA) combustion in skeletal muscle
ST:STUDY_SUMMARY                 	has been associated with insulin resistance. Signals that are responsive to
ST:STUDY_SUMMARY                 	shifts in LCFA β-oxidation rate or degree of intramitochondrial catabolism are
ST:STUDY_SUMMARY                 	hypothesized to regulate second messenger systems downstream of the insulin
ST:STUDY_SUMMARY                 	receptor. Recent evidence supports a causal link between mitochondrial LCFA
ST:STUDY_SUMMARY                 	combustion in skeletal muscle and insulin resistance. We have used unbiased
ST:STUDY_SUMMARY                 	metabolite profiling of mouse muscle mitochondria with the aim of identifying
ST:STUDY_SUMMARY                 	candidate metabolites within or effluxed from mitochondria and that are shifted
ST:STUDY_SUMMARY                 	with LCFA combustion rate. This proof-of-principle study establishes that
ST:STUDY_SUMMARY                 	large-scale metabolomics methods can be applied to organelle-level models to
ST:STUDY_SUMMARY                 	discover metabolite patterns reflective of LCFA combustion, which may lead to
ST:STUDY_SUMMARY                 	identification of molecules linking muscle fat metabolism and insulin signaling.
ST:STUDY_SUMMARY                 	Our results suggest that future studies should focus on the fate of effluxed TCA
ST:STUDY_SUMMARY                 	cycle intermediates and on mechanisms ensuring their replenishment during LCFA
ST:STUDY_SUMMARY                 	metabolism in skeletal muscle.
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
ST:ADDRESS                       	CA 95616
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
ST:PUBLICATIONS                  	http://dx.doi.org/10.1371/journal.pone.0009834
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57Bl/6J
SU:AGE_OR_AGE_RANGE              	4 months
SU:GENDER                        	Female
SU:HUMAN_SMOKING_STATUS          	Former/Current
SU:ANIMAL_ANIMAL_SUPPLIER        	Jackson Laboratories
SU:ANIMAL_HOUSING                	housed in a facility at 23°C
SU:ANIMAL_LIGHT_CYCLE            	12∶12 hr light cycle, lights on 0700
SU:ANIMAL_FEED                   	with free access to chow (4.5% fat/weight), for at least 1 week before being
SU:ANIMAL_FEED                   	studied
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	103879	061215byusa1119_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	103884	061215byusa1127_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	103889	061215byusa1088_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	103894	061215byusa1096_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	103899	061215byusa1092_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	103904	061215byusa1091_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	103910	061215byusa1066_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	103915	061215byusa1083_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	103920	061215byusa1081_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	103925	061215byusa1072_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	103930	061215byusa1107_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	103935	061215byusa1089_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	103941	061215byusa1129_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	103946	061215byusa1105_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	103951	061215byusa1128_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	103956	061215byusa1074_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	103961	061215byusa1116_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	103966	061215byusa1123_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	103972	061215byusa1130_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	103977	061215byusa1120_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	103982	061215byusa1067_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	103987	061215byusa1097_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	103997	061215byusa1104_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	104003	061215byusa1065_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	104008	061215byusa1103_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	104013	061215byusa1086_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	104018	061215byusa1134_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	104023	061215byusa1079_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	104028	061215byusa1090_1	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	104034	061215byusa1115_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	104039	061215byusa1095_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	104044	061215byusa1113_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	104054	061215byusa1099_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	104059	061215byusa1094_1	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	104065	061215byusa1093_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	104070	061215byusa1100_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	104075	061215byusa1085_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	104080	061215byusa1080_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	104085	061215byusa1078_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	104090	061215byusa1076_1	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	104096	061215byusa1102_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	104101	061215byusa1082_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	104111	061215byusa1071_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	104116	061215byusa1135_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	104121	061215byusa1131_1	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	104127	061215byusa1112_1	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	104132	061215byusa1114_1	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	104137	061215byusa1077_1	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	104142	061215byusa1075_1	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	104147	061215byusa1087_1	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	104152	061215byusa1124_1	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	104158	061215byusa1101_1	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	104163	061215byusa1111_1	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	104168	061215byusa1122_1	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	104173	061215byusa1136_1	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	104178	061215byusa1110_1	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	104183	061215byusa1098_1	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	104189	061215byusa1109_1	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	104194	061215byusa1133_1	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	104199	061215byusa1068_1	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 3
SUBJECT_SAMPLE_FACTORS           	104204	061215byusa1084_1	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	104209	061215byusa1106_1	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	104214	061215byusa1125_1	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 6
SUBJECT_SAMPLE_FACTORS           	104220	061215byusa1070_1	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 1
SUBJECT_SAMPLE_FACTORS           	104225	061215byusa1121_1	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 2
SUBJECT_SAMPLE_FACTORS           	104235	061215byusa1132_1	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 4
SUBJECT_SAMPLE_FACTORS           	104240	061215byusa1118_1	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 5
SUBJECT_SAMPLE_FACTORS           	104245	061215byusa1069_1	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Mouse #=# 6
#COLLECTION
CO:COLLECTION_SUMMARY            	Skeletal muscle mitochondria were isolated essentially according to Chappell and
CO:COLLECTION_SUMMARY            	Perry [Chappell JB, Perry SV (1954) Biochemical and osmotic properties of
CO:COLLECTION_SUMMARY            	skeletal muscle mitochondria. Nature 173: 1094–1095.]. All media were
CO:COLLECTION_SUMMARY            	ice-cold, and procedures done on ice or at 4°C. Briefly, pectoral, forelimb and
CO:COLLECTION_SUMMARY            	hindlimb muscles were rapidly dissected and placed in basic medium [BM (mM): KCl
CO:COLLECTION_SUMMARY            	(140), HEPES (20), MgCl2 (5), EGTA (2); pH 7.0]. Together, these muscle groups
CO:COLLECTION_SUMMARY            	comprise a mixed population of mainly type II oxidative and glycolytic fibers.
CO:COLLECTION_SUMMARY            	Muscle was cleaned of connective tissue and fat, minced and placed in 15 vol of
CO:COLLECTION_SUMMARY            	homogenizing medium (HM: BM with 1 mM ATP and 1% BSA (w/v)) containing one unit
CO:COLLECTION_SUMMARY            	of protease (Subtilisin A) per g muscle wet weight.
CO:COLLECTION_PROTOCOL_FILENAME  	Long-Chain_Fatty_Acid_Metabolite_Profiles_in_Skeletal_Muscle_Mitochondria.PDF
#TREATMENT
TR:TREATMENT_SUMMARY             	Mitochondria (0.6 mg/ml) were supplied with three concentrations of palmitate
TR:TREATMENT_SUMMARY             	corresponding to rates of β-oxidation: 1. low (2 µM) 2. medium (9 µM) 3. high
TR:TREATMENT_SUMMARY             	(19 µM) Three ml aliquots of incubation medium [IM, (mM): KCl (120), HEPES (5),
TR:TREATMENT_SUMMARY             	KH2PO4 (5), MgCl2 (5) and EGTA (1); pH 7.4] were supplemented with (mM) ATP (1),
TR:TREATMENT_SUMMARY             	malate (0.05), coenzyme A (0.025), and carnitine (0.5) and added to 20-ml glass
TR:TREATMENT_SUMMARY             	reaction vials. Solutions of low, medium and high palmitate concentrations were
TR:TREATMENT_SUMMARY             	added to vials in a 6∶1 FA:BSA complex. Two additional incubations were
TR:TREATMENT_SUMMARY             	performed as controls: 1. 0 µM palmitate 2. 9 µM palmitate + inhibitors
TR:TREATMENT_PROTOCOL_FILENAME   	Long-Chain_Fatty_Acid_Metabolite_Profiles_in_Skeletal_Muscle_Mitochondria.PDF
TR:TREATMENT_PROTOCOL_COMMENTS   	The first control condition evaluated the metabolic profile of mitochondria
TR:TREATMENT_PROTOCOL_COMMENTS   	oxidizing only malate, and included ATP, carnitine and CoA and ethanol (0.5%).
TR:TREATMENT_PROTOCOL_COMMENTS   	The second control condition assessed effects of FA in the absence of complete
TR:TREATMENT_PROTOCOL_COMMENTS   	oxidative catabolism, and consisted of malate, 9 µM palmitate, ATP, carnitine
TR:TREATMENT_PROTOCOL_COMMENTS   	and CoA, and supplemented with the TCA cycle inhibitor malonate (10 mM) and the
TR:TREATMENT_PROTOCOL_COMMENTS   	electron transport chain complex I inhibitor rotenone (5 µM)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Tissue was homogenized using a glass/Teflon Potter-Elvehjem tissue grinder (240
SP:SAMPLEPREP_SUMMARY            	rpm) and fractionated by centrifugation at 800 g (10 min), and the supernatant
SP:SAMPLEPREP_SUMMARY            	collected and spun at 12000 g (9 min). The pellet was resuspended in 20 ml BM
SP:SAMPLEPREP_SUMMARY            	and incubated on ice for 5 min (myofibrillar repolymerization). Samples were
SP:SAMPLEPREP_SUMMARY            	spun at 800 g (8 min) to pellet actin-myosin polymers. The supernatant was then
SP:SAMPLEPREP_SUMMARY            	spun at 12000 g (9 min). The final pellet was resuspended in 220 µl of BM.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Long-Chain_Fatty_Acid_Metabolite_Profiles_in_Skeletal_Muscle_Mitochondria.PDF
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	This isolation procedure yields mitochondria with high respiratory control
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	ratios (state 3/state 4; ∼8–10 when supplied with 10 mM pyruvate/5 mM
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	malate), and which are capable of activating palmitate [29], a process dependent
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	on the integrity of enzymes on the mitochondrial outer membrane. Protein
SP:SAMPLEPREP_PROTOCOL_COMMENTS  	concentration was determined by a modified Lowry method with BSA as standard.
SP:PROCESSING_METHOD             	Homogenized
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Leco Pegasus III GC
CH:COLUMN_NAME                   	Restek Corporation Rtx-5Sil MS
CH:FLOW_RATE                     	1 ml/min
CH:COLUMN_TEMPERATURE            	50-330C
CH:COLUMN_PRESSURE               	7.7 PSI
CH:INJECTION_TEMPERATURE         	50 C ramped to 250 C by 12 C/s
CH:SAMPLE_INJECTION              	0.5 uL
CH:TRANSFERLINE_TEMPERATURE      	230C
CH:WASHING_BUFFER                	Ethyl Acetate
CH:SAMPLE_LOOP_SIZE              	30 m length x 0.25 mm internal diameter
CH:RANDOMIZATION_ORDER           	Excel generated
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	WCMC Metabolomics Core
AN:DETECTOR_TYPE                 	TOF
AN:SOFTWARE_VERSION              	ChromaTOF
AN:DATA_FORMAT                   	.peg, .txt, .cdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus III GC TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250 C
MS:IONIZATION                    	Pos
MS:IONIZATION_ENERGY             	70 eV
MS:MASS_ACCURACY                 	Nominal
MS:SOURCE_TEMPERATURE            	250 C
MS:SCAN_RANGE_MOVERZ             	85-500 Da
MS:SCANNING_CYCLE                	17 Hz
MS:SCANNING_RANGE                	85-500 Da
MS:SKIMMER_VOLTAGE               	1850 V
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	counts
MS_METABOLITE_DATA_START
Samples	061215byusa1119_1	061215byusa1127_1	061215byusa1088_1	061215byusa1096_1	061215byusa1092_1	061215byusa1091_1	061215byusa1066_1	061215byusa1083_1	061215byusa1081_1	061215byusa1072_1	061215byusa1107_1	061215byusa1089_1	061215byusa1129_1	061215byusa1105_1	061215byusa1128_1	061215byusa1074_1	061215byusa1116_1	061215byusa1123_1	061215byusa1130_1	061215byusa1120_1	061215byusa1067_1	061215byusa1097_1	061215byusa1104_1	061215byusa1065_1	061215byusa1103_1	061215byusa1086_1	061215byusa1134_1	061215byusa1079_1	061215byusa1090_1	061215byusa1115_1	061215byusa1095_1	061215byusa1113_1	061215byusa1099_1	061215byusa1094_1	061215byusa1093_1	061215byusa1100_1	061215byusa1085_1	061215byusa1080_1	061215byusa1078_1	061215byusa1076_1	061215byusa1102_1	061215byusa1082_1	061215byusa1071_1	061215byusa1135_1	061215byusa1131_1	061215byusa1112_1	061215byusa1114_1	061215byusa1077_1	061215byusa1075_1	061215byusa1087_1	061215byusa1124_1	061215byusa1101_1	061215byusa1111_1	061215byusa1122_1	061215byusa1136_1	061215byusa1110_1	061215byusa1098_1	061215byusa1109_1	061215byusa1133_1	061215byusa1068_1	061215byusa1084_1	061215byusa1106_1	061215byusa1125_1	061215byusa1070_1	061215byusa1121_1	061215byusa1132_1	061215byusa1118_1	061215byusa1069_1
Factors	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 2.4 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitic acid 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:0 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:cytosol | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM	Organ:mitochondria | Time:20 min | Dose:palmitoyl carnitine 9.6 uM
xanthine	841.4141414	141.4141414	210.8734403	410.516934	354.3672014	262.0320856	8550.5	11219.83333	6633.529412	8511.670588	4186	5911.458824	717.6767677	170.8754209	324.4206774	415.5080214	551.5151515	447.9500891	5011.416667	73.5	6783.020588	3768.017647	6312.064706	139.0572391	123.7373737	185.9180036	153.4759358	170.9447415	521.5686275	843.8888889	6321	10158.58529	17109.85294	5114.488235	761.2794613	362.962963	334.402852	159.714795	291.9786096	167.201426	9847.755556	8036	2759.976471	2597.247059	7125.3	1088.888889	385.3535354	245.8110517	217.9327522	585.2049911	212.1212121	14597.91667	10992.81944	6729.511765	16957.74706	4738.897059	4255.503731	1331.649832	334.6801347	401.7825312	915.3175592	323.1729055	269.1090005	6378.458333	9688.933333	3269.383562	2285.705882	2213.30597
tyrosine minor	467.8451178	774.2424242	244.5632799	631.372549	962.0320856	798.573975	8031.333333	4469.577778	5468.647059	13694.14118	15102.78824	4293.552941	588.047138	969.8653199	554.0106952	371.8360071	1078.074866	318.1818182	20031.76389	20722.33333	3845.511765	29058.19412	2405.014706	90.74074074	347.6430976	313.1907308	989.483066	512.8342246	368.0926916	44257.88889	18518.73333	3851.832353	10395	4680.282353	500.8417508	748.3164983	1005.7041	358.1105169	900.8912656	1096.791444	12081.88333	7425.833333	6220.117647	3947.258824	3705.45	393.6026936	380.6397306	436.7201426	1572.021586	1543.493761	364.0886477	33713.16667	6401.694444	3614.347059	6999.670588	14603.95588	5890.05597	902.6936027	751.8518519	334.402852	579.7011208	1332.620321	470.1492537	5196.975	6715.177778	16751.09589	19734.93529	11964.8806
tyrosine	5351.346801	1291.582492	2258.467023	6243.850267	19460.24955	6332.442068	138645.5	172407.9972	86167.94118	338196.8059	86907.14118	55439.87647	4638.383838	7761.279461	3064.527629	7985.73975	13011.76471	5460.249554	62980.65278	115.5	30550.59412	62225.73824	46212.70294	826.0942761	3476.430976	1104.278075	3772.01426	9033.868093	5238.146168	3962.466667	110370.8667	46270.57647	253789.7353	58982.67941	6593.434343	10121.71717	696.2566845	3373.975045	12347.95009	793.5828877	154033.0167	68993.16667	90270.92941	69185.69412	79727.55	4592.424242	8291.582492	1054.367201	2331.880448	22835.47237	4060.379919	559640.2778	98855.16667	65568.54706	241081.7294	90342.51471	60926.3806	7732.996633	11111.61616	2927.272727	11271.48194	8172.905526	2289.009498	22793.98333	73691.64444	79856.09589	39181.01765	24047.92537
tryptophan	558.5858586	1071.212121	395.543672	907.1301248	1810.516934	497.8609626	5021.333333	8102.830556	7456.235294	18727.34706	6665.482353	3576.917647	952.1885522	1018.181818	633.8680927	1454.901961	1484.848485	869.6969697	3850	700	1275.976471	5627.732353	2391.2	223.9057239	502.020202	313.1907308	729.9465241	536.5418895	647.5935829	2906.244444	6616.088889	3432.758824	14579.04412	4167.614706	999.3265993	1315.151515	435.4723708	883.4224599	1981.461676	534.0463458	10120.67778	3549	4217.047059	4084.294118	4540.2	756.5656566	1268.013468	262.0320856	732.2540473	1846.702317	1038.444143	27896.45833	5964.291667	5224.182353	14609.7	7525.617647	4192.425373	1328.114478	1123.063973	712.4777184	2137.193856	903.3868093	819.9909543	1110.55	3330.911111	6154.726027	2977.697059	1425.544776
tris(ethylenglycol) NIST	11653.7037	4091.582492	14627.62923	13001.78253	20206.41711	15619.60784	3059	5355.233333	6113.470588	5218.294118	5711.588235	4529.041176	11879.96633	11047.9798	11035.29412	8607.130125	10693.40463	11188.77005	3722.736111	4118.333333	3399.673529	9163.741176	6402.488235	7741.245791	8005.218855	9804.991087	17020.85561	18588.05704	14202.13904	3075.022222	4476.422222	6222.938235	9871.852941	4393.858824	11669.02357	10695.6229	12834.58111	13990.01783	13440.99822	10063.27986	9871.438889	6401.5	4097.141176	4706.305882	11105.85	12979.46128	12446.80135	12823.35116	14400.99626	16060.0713	13578.92356	10169.34722	7118.222222	5190.829412	3381.988235	3869.25	6788.69403	10733.33333	14478.45118	11229.94652	15163.7609	11600.53476	12633.87607	3987.783333	6387.422222	8013.082192	4081.617647	6111.208955
trehalose	507.9124579	364.1414141	471.657754	486.631016	772.3707665	601.426025	1801.333333	2291.002778	2891.823529	2243.747059	2357.435294	2057.588235	367.6767677	1238.552189	469.1622103	462.9233512	479.144385	340.6417112	1840.513889	348.8333333	1832.332353	2505.938235	1859.961765	1238.552189	456.0606061	390.5525847	717.4688057	359.3582888	854.7237077	1003.955556	2092.844444	3064.702941	3804.705882	2763.682353	344.1077441	378.2828283	847.2370766	385.5614973	415.5080214	408.0213904	2204.805556	1681.166667	1222.611765	1478.482353	2127.3	592.7609428	418.3501684	576.4705882	1024.283935	691.2655971	675.9384894	1725.013889	2250.111111	1438.623529	2134.588235	2743.691176	2697.742537	493.7710438	584.5117845	408.0213904	780.1992528	622.6381462	438.4893713	1234.683333	1120.466667	2215.068493	1176.761765	1489.171642
threonine	993.4343434	457.2390572	890.9090909	1317.647059	877.1836007	1337.611408	3600.333333	8869.175	16174.94118	11482.63529	478.5529412	4892.052941	1169.023569	1570.875421	914.6167558	897.1479501	1377.540107	788.5918004	1488.666667	280	3048.026471	10417.31765	4676.905882	385.3535354	638.7205387	650.0891266	843.4937611	998.2174688	812.2994652	3787.155556	9495.111111	891.5941176	8724.779412	5555.55	1007.575758	483.1649832	989.483066	570.2317291	2156.149733	739.9286988	6442.994444	4960.666667	4077.870588	2621.870588	3931.2	744.7811448	486.7003367	636.3636364	1153.590702	2036.363636	506.5581185	12252.625	1499.361111	9666.794118	7996.923529	553.7205882	4879.88806	685.8585859	1067.676768	925.8467023	1342.465753	788.5918004	254.8620534	2008.3	7063.622222	2312.876712	3491.352941	1190.731343
taurine	89.56228956	102.5252525	150.9803922	64.88413547	184.6702317	86.09625668	170483.8333	147887.2694	21789.35294	151143.0529	6358.223529	48609.93529	102.5252525	1852.525253	119.7860963	13417.29055	2349.554367	2715.151515	88.76388889	89.83333333	101.7264706	105.6794118	921.8176471	8282.154882	100.1683502	137.254902	103.5650624	96.07843137	54.90196078	8514.022222	200621.2444	4689.979412	306788.3824	84944.38235	1054.713805	267.5084175	67.37967914	104.8128342	94.83065954	107.3083779	420.6611111	87.5	88.85882353	97.42352941	605.85	241.5824916	219.1919192	94.83065954	101.701951	102.3172906	140.8864767	302156.5556	104933.8889	74551.60588	302881.3941	8116.705882	44060.6903	111.952862	248.6531987	144.741533	8448.526359	103.5650624	72.81772953	97.53333333	125.2222222	73.35616438	95.44705882	159.0671642
sucrose	152.020202	185.016835	102.3172906	494.1176471	2539.215686	467.9144385	764.1666667	797.3194444	693	459.7352941	1054.529412	258.9588235	176.7676768	241.5824916	1137.967914	159.714795	229.5900178	121.0338681	501.5694444	64.16666667	591.5205882	1195.270588	434.5352941	232.1548822	401.8518519	160.9625668	1603.386809	1779.322638	888.4135472	115.4222222	2304.088889	717.8911765	2170.720588	728.2470588	208.5858586	313.4680135	136.0071301	260.7843137	1336.363636	1332.620321	1432.277778	773.5	299.7647059	504.2470588	555.45	351.1784512	478.4511785	247.0588235	822.3329182	3072.01426	208.9552239	321.9027778	2265.083333	652.6058824	818.2588235	4087.794118	885.8395522	406.5656566	485.5218855	1492.335116	133.6654213	511.5864528	1339.213026	108.6166667	647.8888889	943.5616438	483.5147059	169.6716418
succinic acid	41812.62626	12194.61279	28653.83244	56696.25668	80863.1016	96502.6738	21015.16667	102048.8583	25789.23529	64493.1	22695.4	22126.50588	38254.88215	60058.58586	37217.29055	75567.55793	62648.12834	152516.3993	16535.75	31097.5	15582.98824	61354.79412	43734.84706	26979.46128	62358.92256	30066.31016	81063.99287	53067.73619	124013.5472	89331.35556	30069.66667	61076.62647	86469.86765	37489.48824	85104.20875	93184.84848	111710.5169	48594.47415	67302.31729	121077.5401	54632.93889	153079.5	55021.81176	91331.88235	26458.95	145056.734	184024.5791	20074.1533	41411.58157	22029.41176	133332.4288	31134.73611	121183.0278	112258.2176	92791.21765	176533.8235	101085.3545	80854.7138	133194.4444	29521.03387	296680.5729	38392.69162	105299.1859	21277.78333	55030.26667	77061.36986	35851.67353	50775.75373
stearic acid	121198.9899	85212.62626	126494.1176	105086.0963	229427.8075	186831.3725	98460.83333	122557.75	95520.35294	159864.8882	88227.17647	75655.87647	101145.2862	121313.2997	124765.9537	110683.6007	123212.4777	125197.6827	74921	22206.33333	62799.14118	143975.4441	108470.5588	108273.7374	193099.8316	221922.4599	230077.8966	108067.0232	242725.3119	26516.62222	104820.8	171463.0235	217872.6324	122524.5206	111236.3636	106914.9832	181494.6524	118389.8396	121672.7273	185725.8467	212952.6389	93048.66667	73082.63529	105778.4	192981.6	110274.7475	113093.6027	120310.1604	135558.5305	132134.0463	233376.0742	224093.5278	124820.2083	107682.1941	151523.5235	105910.1029	133939.1231	113546.1279	112242.7609	120095.5437	145044.4168	126098.574	240127.5441	67744.65833	66803.33333	96423.08219	47085.54118	67867.14179
sorbitol	860.2693603	833.1649832	776.114082	2581.639929	999.4652406	1668.270945	1225	1010.702778	1530.529412	1387.564706	885.3764706	569.5529412	1061.784512	22059.42761	1093.048128	925.8467023	4077.71836	1179.144385	294.0972222	407.1666667	702.0382353	798.0617647	987.1235294	11196.46465	702.3569024	1053.11943	2072.54902	1860.427807	1259.001783	9805.444444	2562.155556	2391.755882	144930.9853	1927.264706	843.7710438	2399.326599	8371.301248	744.9197861	11051.51515	1114.26025	954.1	683.6666667	1224.752941	731.2117647	1129.8	1170.20202	1067.676768	454.1889483	10040.88834	1825.490196	1625.734962	220.3055556	1338.944444	2094.564706	1140.670588	1110.838235	1307.276119	870.8754209	1301.010101	1191.622103	1278.538813	1044.385027	1209.407508	1277.908333	599.9777778	2547.328767	2055.879412	1602.791045
ribulose-5-phosphate	461.952862	197.979798	160.9625668	168.4491979	136.0071301	178.4313725	4417	6490.983333	17830.23529	26638.37647	13412.32941	11059.34118	147.3063973	117.8451178	230.8377897	309.4474153	244.5632799	416.7557932	983.8888889	337.1666667	1274.720588	18071.17941	518.6794118	110.7744108	68.35016835	131.0160428	227.0944742	96.07843137	440.4634581	1455.844444	3611.844444	7423.067647	15835.95588	15726.63235	90.74074074	274.5791246	84.84848485	93.5828877	104.8128342	104.8128342	1949.927778	1136.333333	14196	11018.49412	3670.8	140.2356902	157.9124579	119.7860963	238.2731424	157.2192513	330.8457711	7674.333333	5080.930556	15545.80588	9308.805882	14461.27941	16535.67164	131.986532	150.8417508	101.0695187	280.4068078	89.83957219	227.9511533	1130.5	2900.8	15085.47945	2496.694118	1371.007463
ribose-5-phosphate	318.1818182	119.023569	134.7593583	173.4402852	229.5900178	203.3868093	1297.333333	7421.380556	21989.47059	19224.1	14660.63529	11502.93529	148.4848485	142.5925926	183.4224599	320.6773619	219.6078431	290.7308378	495.1527778	488.8333333	2045.832353	20151.97059	591.5205882	141.4141414	103.7037037	107.3083779	178.4313725	101.0695187	469.1622103	499.8	5288.733333	9251.2	17101.92647	16405.36471	104.8821549	221.5488215	83.60071301	104.8128342	119.7860963	106.0606061	560.5055556	2121	4892.588235	3863.752941	5457.9	193.2659933	187.3737374	89.83957219	303.652968	265.7754011	197.874265	8664.638889	7100.041667	18282.97059	2151.264706	16363.63235	17328.26493	196.8013468	115.4882155	134.7593583	338.5222084	121.0338681	220.0361827	1847.591667	898.3333333	4542.328767	3242.688235	2261.783582
ribose	682.3232323	220.3703704	252.0499109	525.311943	510.3386809	571.4795009	5869.5	7629.027778	3719.470588	8399.423529	2916.282353	4233.311765	576.2626263	362.962963	343.1372549	345.6327986	460.4278075	374.3315508	7194.152778	7022.166667	6101.076471	5274.252941	8781.129412	348.8215488	215.6565657	298.2174688	555.258467	285.7397504	561.4973262	3447.422222	6450.577778	6197.429412	7223.279412	4099.817647	668.1818182	340.5723906	456.684492	243.315508	430.4812834	422.9946524	5572.35	11344.66667	1887.447059	1291.129412	6739.95	519.6969697	242.7609428	360.6060606	697.384807	602.6737968	728.1772953	19063.91667	9337.319444	3008.435294	10655.15294	3089.058824	4207.966418	697.6430976	379.4612795	305.7040998	881.9012038	316.9340463	345.0927182	6088.075	8302.777778	4359.657534	6842.047059	7151.962687
putrescine 3TMS	3016.835017	1106.565657	2906.060606	3158.110517	3916.755793	3647.237077	1929.666667	3204.191667	3300.705882	2584.070588	2163.658824	2259.435294	3099.326599	3292.592593	3200.534759	2183.600713	3179.322638	2888.5918	3027.597222	2193.333333	4268.744118	4832.1	6099.820588	1432.996633	2381.649832	2668.983957	3171.836007	3506.238859	4052.762923	2191.933333	3509.488889	2705.15	4798.911765	2066.667647	2823.569024	2750.505051	1751.871658	2319.607843	2818.716578	1461.14082	7586.561111	5285	4448.294118	5531.729412	4552.8	3271.380471	2517.171717	3806.951872	4004.1511	3514.973262	2602.442334	4449.958333	2898.194444	3077.364706	3651.035294	2196.764706	2847.66791	2107.070707	2399.326599	1346.345811	4108.758821	2560.427807	2219.357757	6297.55	4596.2	6058.356164	4850.217647	8906.246269
phthalic acid	14243.93939	5336.026936	11344.74153	16149.91087	27850.26738	26150.80214	6332.666667	24009.06667	10198.58824	12667.2	7485.552941	8862.494118	13653.53535	12424.41077	11496.9697	17039.57219	12606.23886	24536.18538	5398.555556	5049.333333	4109.247059	9950.870588	11654.58824	7355.892256	9578.451178	8282.709447	17818.18182	16626.55971	20260.0713	6641.133333	9965.511111	14487.79706	18842.35294	12041.97647	19477.44108	11237.71044	11817.64706	8965.240642	17168.09269	12319.25134	9094.4	14933.33333	5464.282353	9523.952941	6568.8	27004.20875	34667.67677	7617.647059	14768.57617	18039.03743	34583.67255	18274.66667	15003.23611	14088.28235	22342.02353	14149.88235	9770.746269	17329.12458	15825.42088	8814.26025	39983.3956	11185.02674	22239.4844	4991.933333	8641.422222	8584.109589	6309.552941	6423.283582
phosphoric acid	293730.1347	45396.2963	360794.4742	247713.9037	551148.3066	508022.8164	2632208.833	2399307.439	2478169.235	2774576.535	2358754.259	2030851.324	183984.5118	163874.2424	62847.77184	197587.1658	202273.7968	209392.3351	2057677.417	2243025.167	1597895.538	2504978.618	1784581.194	71746.46465	210807.2391	105232.0856	533151.6934	283442.6025	987116.0428	2060912.778	2373046.044	3218225.974	2592654.544	2035375.115	155270.3704	271535.1852	195469.697	192910.5169	348881.9964	178470.0535	1952547.606	2472579.667	1475327.329	2157905.482	2056852.35	402774.5791	397605.8923	158907.4866	600172.2707	655506.9519	348605.3822	2792592.153	2922058.028	2182615.359	2252984.506	2446909.397	2274362.425	226180.1347	114967.3401	93263.45811	424750.934	247965.9537	104273.4057	1483667.092	2071273.556	1536147.123	2244826.912	3537596.164
phosphoethanolamine	4739.73064	1058.249158	1745.632799	3261.675579	4490.730838	3935.472371	3427.666667	4437.455556	2679.352941	12547.78824	2752.482353	2518.394118	4425.084175	2888.383838	984.4919786	3359.001783	1846.702317	2025.13369	1530.375	562.3333333	837.6735294	1887.652941	2310.823529	826.0942761	1412.962963	1014.438503	1342.602496	3254.188948	4636.720143	811.2222222	969.1111111	3216.541176	4429.764706	2624.279412	741.2457912	1846.632997	1161.675579	954.5454545	6906.417112	2245.989305	3849.105556	2125.666667	1251.517647	1004.211765	1365	13598.14815	6736.026936	1975.222816	2526.56704	6596.969697	3238.80597	14551.93056	2865.041667	2084.558824	4374.794118	2157.132353	3696.026119	10155.89226	2042.255892	2078.787879	7233.914487	4579.322638	2019.900498	816.8416667	1301.222222	1598.013699	675.6647059	784.7313433
phenylalanine TMS1x	1187.878788	672.8956229	865.9536542	793.5828877	4389.661319	2390.730838	13583.5	10585.41944	15997.05882	24607.18235	10014.28235	8936.035294	1458.922559	1739.393939	793.5828877	1084.313725	1914.081996	1564.705882	15298.40278	15167.83333	2554.464706	25463.87941	4065.291176	121.3804714	610.4377104	567.7361854	1383.778966	1790.552585	1194.117647	21668.88889	8947.4	20650	13005.07353	12722.99412	3795.791246	1265.656566	865.9536542	1303.921569	2611.586453	1098.039216	26647.13333	26458.83333	11391.05882	17203.28235	4842.6	1715.824916	1883.164983	514.0819964	1069.323371	3311.586453	1081.184984	39056.11111	27485.79167	4985.152941	9999.211765	33411.20588	7053.80597	2421.717172	2413.468013	418.0035651	4002.698215	2565.418895	1201.492537	4154.033333	14886.2	21148.15068	12453.32941	10828.68657
phenylalanine	4892.929293	2326.262626	1267.736185	5774.688057	5445.276292	1935.294118	61869.5	81636.33333	47749.05882	157604.4235	40133.14118	27016.99412	6396.632997	8231.481481	2771.301248	8231.550802	14289.48307	4095.187166	35510.90278	107.3333333	15346.88235	37869.67059	21977.94118	965.1515152	2156.565657	860.9625668	1589.661319	4832.620321	1758.110517	17112.97778	75191.04444	9275.494118	93287.76471	26042.45	3952.525253	8384.680135	2332.085561	2745.098039	13570.76649	2555.43672	52886.01111	16681	39757.36471	25426.47059	44023.35	2388.720539	3302.020202	844.741533	2466.998755	9802.495544	1703.301673	270028.3056	28384.125	35006.13529	129204.8471	22901.83824	28497.70522	1813.636364	9491.245791	3125.668449	9086.342881	4680.392157	522.3880597	12173.93333	33436.51111	40167.53425	30750.27941	10327.24627
pentadecanoic acid	2042.255892	795.4545455	3094.474153	3009.625668	3235.472371	3490.017825	970.6666667	2097.122222	1872.705882	2087.317647	2091.929412	2218.752941	1731.144781	1431.818182	1593.404635	1574.688057	2350.802139	2102.495544	918.6527778	1193.5	1377.702941	2945.661765	2088.532353	810.7744108	2985.016835	3057.040998	2097.504456	2420.677362	3553.654189	638.0888889	1338.244444	2056.497059	2935.058824	2594.570588	3185.353535	2438.215488	1545.989305	1770.588235	1263.99287	1506.060606	2800.272222	1249.5	1007.423529	896.0823529	1937.25	3028.619529	2177.777778	1891.622103	1522.623495	4498.217469	2559.701493	3868.180556	2719.597222	1729.905882	2190.176471	1791.382353	2996.679104	1877.272727	2433.501684	1679.500891	2750.311333	2327.094474	2216.191768	1119.416667	1676.888889	2263.972603	1626.367647	1466.447761
pelargonic acid	10597.81145	7959.259259	22686.98752	18097.68271	15715.68627	10805.7041	7774.666667	8243.938889	5368.588235	9537.417647	6100.211765	4519.652941	19707.23906	11263.63636	11458.28877	7993.226381	10330.30303	11763.99287	3525.958333	1922.666667	3983.658824	7764.4	7313.002941	6952.861953	12979.46128	13777.89661	16413.19073	21459.18004	26039.75045	2503.355556	5492.355556	8569.75	11779.86765	4729.035294	13117.34007	13659.42761	15471.12299	15019.42959	11107.66488	10627.27273	15965.95	6093.5	2974.094118	3344.517647	10741.5	12797.9798	13707.74411	11248.6631	11265.6704	16032.62032	16368.1592	10974.63889	5361.125	4840.623529	4642.729412	4362.955882	8470.783582	13097.3064	5405.555556	7467.914439	14233.91449	8774.331551	22700.13569	3475.733333	5276.755556	6146.09589	5388.991176	6341.477612
palmitoleic acid	2959.090909	1356.397306	3785.73975	3790.730838	3685.918004	3188.057041	682.5	2664.997222	1729.411765	7698.476471	1589.823529	1596	2415.824916	2931.986532	3833.15508	1832.976827	3095.721925	1996.434938	926.1388889	840	1062.476471	1378.691176	1293.558824	372.3905724	3300.841751	3522.459893	4297.326203	4037.789661	2183.600713	843.8888889	3682.622222	3842.114706	3380.073529	2478.782353	3461.111111	4577.104377	4611.764706	1805.525847	4897.504456	3115.686275	1273.261111	3218.833333	4211.694118	1242.952941	2893.8	4106.902357	5317.171717	2259.714795	1720.215857	5661.14082	3273.631841	10633.48611	3061.819444	3206.329412	5346.476471	1787.985294	2663.91791	4579.461279	8166.666667	4331.016043	6388.335409	4871.301248	2315.920398	1827.641667	2484.844444	6922.808219	1535.944118	1563.402985
palmitic acid	40431.48148	11626.59933	41574.5098	42717.46881	56029.94652	141836.7201	10350.66667	15548.30278	14572.76471	34495.67059	14751.63529	13003.48824	24001.51515	18142.25589	33914.4385	18974.86631	32656.68449	34021.74688	9681.680556	6535.666667	9293.529412	18157.42353	16013.75588	40311.27946	49780.13468	92829.23351	136354.0107	129327.8075	161044.9198	5532.644444	16613.17778	28873.55882	31652.66176	21864.93235	36104.20875	23789.39394	52033.33333	23285.918	48658.11052	56087.34403	19981.96667	16863	9952.188235	13086.87059	23072.7	176190.2357	155500.1684	87116.93405	151685.5542	196467.9144	44301.67345	46589.27778	18417.97222	16061.66471	16627.55294	16547.07353	19793.80597	43536.70034	36879.62963	25397.14795	48263.3873	31211.76471	33030.75531	11300.56667	14081.51111	15161.71233	10528.06176	12460.26119
oxoproline	6646.464646	4105.723906	4068.983957	21932.08556	10111.94296	33832.08556	36662.5	56279.28056	69960.88235	87304.32941	34861.56471	40696.43529	11801.0101	37782.32323	7384.313725	7364.349376	14618.89483	11120.1426	29632.16667	1610	15339.34706	46728.52059	18038.23824	22387.03704	4627.777778	6767.914439	10244.20677	20226.38146	10380.2139	27010.97778	48690.75556	28385.24706	85371.48529	62284.92941	4644.276094	7530.30303	10508.7344	4882.531194	7128.520499	9347.058824	32140.53889	28425.83333	28743.15294	26607.32941	22772.4	13252.86195	10646.12795	4269.875223	15005.39643	25705.34759	7637.94663	37727.86111	43095.40278	81810.31765	37989	41690.97059	71716.43657	20263.46801	15831.31313	6533.333333	14661.06268	4170.053476	4247.173225	7346.033333	23363.2	28116.9863	14350.96765	8338.149254
oxalic acid	233604.3771	67875.25253	121223.5294	138218.1818	217430.4813	80096.9697	55959.16667	330253.1556	161616	94233.79412	145481.1647	138393.5412	182710.6061	99706.39731	174211.4082	32981.10517	337582.1747	261218.5383	277274.8611	130657.3333	58776.55	275860.9206	203086.2235	7843.771044	19835.69024	25234.93761	105074.8663	36121.74688	32509.44742	121737.7778	143532.9778	239821.8118	358356.8676	146088.1882	39588.88889	28056.56566	64524.77718	30144.91979	29387.52228	43602.13904	84664.53333	170884	54830.17647	278031.7647	329492.1	35344.10774	36579.12458	15298.93048	26786.84101	30696.43494	269644.0525	218592.3056	211131.8611	274739.2941	1008935.365	169958.25	183601.903	49311.11111	26925.25253	9423.172906	49582.60689	17604.81283	92013.11624	52360.99167	260281.4667	248998.1507	249478.5176	112024.1866
oleic acid	1648.653199	281.6498316	1478.609626	1127.98574	1789.304813	1427.45098	185.5	617.2055556	554.6470588	3488.017647	487.1176471	474.1058824	1253.872054	717.6767677	1303.921569	702.4955437	1386.27451	889.6613191	282.3333333	224	252.4323529	501.6735294	264.9911765	436.026936	922.7272727	1464.884135	1751.871658	2218.538324	1174.153298	173.1333333	592.3555556	1173.405882	1188.970588	1033.714706	2175.420875	993.4343434	1784.313725	917.1122995	2231.016043	1549.73262	374.4222222	931	180.9294118	347.9411765	1295.7	1933.838384	1286.868687	1025.668449	913.8646741	3219.251337	1394.61782	4843.513889	798.875	724.8705882	509.1882353	505.0294118	881.2686567	3033.333333	1886.700337	1897.860963	2212.743877	2043.850267	728.1772953	468.825	515.0444444	431.5068493	556.3558824	749.8880597
octadecanol	797.8114478	360.6060606	1242.780749	1481.105169	1328.877005	1205.347594	513.3333333	807.6444444	588	614.9705882	741.9176471	489.7529412	644.6127946	819.023569	683.7789661	749.9108734	668.8057041	656.3279857	486.5972222	368.6666667	351.6470588	1189.197059	923.0735294	476.0942761	1114.814815	1096.791444	950.802139	945.8110517	1231.550802	350.6222222	528.1111111	1549.964706	1089.323529	662.7352941	879.1245791	966.3299663	845.9893048	771.1229947	952.0499109	824.7771836	990.1888889	564.6666667	305.1176471	342.5882353	868.35	1444.781145	972.2222222	902.1390374	774.3877127	1481.105169	786.7480778	1207.402778	911.1666667	399.1235294	548.1	886.6323529	718.5447761	1099.494949	864.983165	595.1871658	1017.01951	1132.976827	663.2745364	406.7583333	610.8666667	553.7671233	425.7441176	722.619403
nicotinic acid	4875.252525	1940.909091	2469.340463	3893.048128	3574.86631	2667.736185	753.6666667	2058.116667	1961.647059	1294.423529	1530.941176	1358.164706	6430.808081	2843.602694	5285.561497	1458.645276	3707.130125	4867.557932	3036.152778	2145.5	1155.411765	3917.426471	3741.273529	461.952862	1654.545455	3916.755793	4555.614973	1861.675579	2853.654189	829.7333333	1551.666667	2339.523529	2961.102941	1303.379412	1997.474747	1836.026936	1653.297683	1683.244207	1967.736185	1647.058824	3966.394444	2780.166667	1153.023529	4706.305882	4056.15	3139.393939	2468.855219	1718.181818	1691.158157	2771.301248	6756.218905	2134.611111	2021.25	2044.535294	2257.994118	1637.382353	1976.455224	2303.872054	2550.16835	1113.012478	2238.895807	1634.581105	2635.68521	1409.8	3285.177778	4453.150685	2754.15	1804.276119
myristic acid	1919.69697	905.0505051	2891.087344	2853.654189	3522.459893	3309.090909	1264.666667	2074.177778	1767.705882	2881.405882	1468.847059	1533.411765	1590.909091	1728.787879	1776.827094	1726.916221	2389.483066	2137.433155	999.9305556	1066.333333	1199.367647	1777.114706	2178.955882	1112.457912	2326.262626	2665.240642	2808.734403	2984.670232	3552.406417	704.5111111	1911	2340.738235	2769.735294	2301.291176	2657.407407	2321.548822	2173.618538	2329.590018	2944.741533	2370.766488	2145.033333	1972.833333	854.3294118	1005.282353	2392.95	3298.484848	3040.40404	1975.222816	2156.081362	4895.008913	2825.644505	4770.791667	3122.777778	1910.011765	2798.311765	1496.970588	2568.843284	3503.535354	5490.40404	2967.201426	6577.210461	4618.003565	6430.122117	1160.425	2068.888889	1910.136986	1302.35	2137.559701
monopalmitin-1-glyceride	3505.892256	1561.447811	4858.823529	6862.745098	6710.516934	3960.427807	1701	3137.652778	1608.352941	3802.070588	2930.2	1891.729412	3068.686869	8348.148148	1665.775401	5184.491979	4654.188948	1941.532977	1362.472222	295.1666667	556.3558824	4302.488235	627.9411765	2385.185185	3172.390572	6069.16221	4418.360071	6669.340463	6996.256684	286.3777778	1997.022222	2618.905882	1989.544118	1492.297059	4557.070707	3172.390572	5543.850267	3504.991087	9530.481283	5047.237077	2710.05	2744	532.0823529	482.8352941	773.85	6246.969697	5703.703704	4375.935829	2735.782482	12515.15152	5073.496156	3324.902778	2724.944444	554.7705882	442.4823529	2290.75	1502.910448	6842.087542	3446.969697	4180.035651	8996.26401	7354.367201	1085.933967	307.0083333	556.4222222	716.3013699	287.5970588	346.9179104
methionine	1449.494949	971.043771	683.7789661	1711.942959	1210.338681	539.0374332	9537.5	22822.83889	25160.47059	33652.62353	6537.011765	10028.2	1238.552189	2203.703704	1129.233512	2193.582888	3564.884135	1166.666667	3374.097222	102.6666667	7011.591176	10575.22941	6973.914706	400.6734007	976.9360269	408.0213904	446.7023173	1363.814617	789.8395722	4077.888889	20251.15556	703.3147059	18424.51471	8023.667647	908.5858586	2366.329966	848.4848485	739.9286988	2735.115865	799.8217469	6878.316667	2513	7261.8	3893.729412	7891.8	839.0572391	1369.360269	700	1053.341636	3606.060606	737.6752601	30744.38889	2230.861111	16817.66471	22221.95294	1191.235294	8895.876866	472.5589226	2477.104377	1589.661319	2097.965961	124.7771836	96.56264134	3526.716667	6843.666667	5012.671233	5754.452941	1068.022388
malate	5974.747475	2353.367003	5748.484848	7175.935829	22481.10517	71996.43494	961.3333333	3717	1565.117647	2321.364706	1246.164706	2159.294118	862.6262626	694.1077441	406.7736185	459.1800357	685.026738	626.3814617	679.0972222	733.8333333	629.1970588	2091.723529	1578.644118	8240.909091	8968.013468	14505.34759	70234.58111	23282.17469	63250.80214	1327.355556	3196.977778	3375.667647	4051.558824	3792.064706	1907.912458	3489.393939	2446.88057	3089.483066	5337.967914	4131.372549	1755.95	10183.83333	3413.035294	4789.811765	7594.65	28223.90572	19325.42088	15715.68627	71128.89166	74684.13547	7454.319313	19582.59722	12736.01389	5106.335294	24895.74706	2470.794118	6033.58209	7084.848485	5449.158249	5944.385027	8730.386052	7909.625668	4125.282678	2274.3	11991.93333	10347.53425	5686.635294	16517.23134
lysine	831.986532	220.3703704	563.9928699	1084.313725	1051.871658	914.6167558	42621.83333	39722.56944	39386.11765	50229.36471	31114.50588	22883.82353	888.5521886	613.973064	449.197861	973.2620321	1835.472371	1254.010695	6026.319444	101.5	9493.214706	10713.70588	10280.65294	293.4343434	230.976431	275.7575758	374.3315508	563.9928699	1297.682709	1022.466667	22702.24444	19471.73529	78678.14706	22220.67647	916.8350168	1540.23569	193.4046346	356.8627451	764.8841355	252.0499109	12300.67222	13770.16667	8943.694118	8665.341176	8664.6	1079.461279	730.6397306	234.5811052	351.5981735	1474.86631	690.1854365	78629.83333	28857.88889	31779.79412	41249.80588	34257.07353	23580.33582	959.2592593	1039.393939	500.3565062	2061.643836	586.4527629	413.1614654	6796.3	12767.22222	8719.315068	6295.738235	4064.544776
linoleic acid	1496.632997	227.4410774	1206.595365	771.1229947	1189.12656	1013.190731	267.1666667	441.6805556	350.8235294	2801.4	483.9058824	567.9882353	1285.690236	703.5353535	1316.399287	603.9215686	958.2887701	875.9358289	377.5138889	184.3333333	231.0823529	394.7794118	330.2970588	412.4579125	619.8653199	1118.003565	887.1657754	1699.465241	808.5561497	247.1777778	534.6444444	1058.008824	938.7205882	941.5411765	1539.057239	720.03367	1617.112299	749.9108734	1940.285205	1120.499109	545.8444444	590.3333333	235.5294118	391.8352941	1128.75	1912.626263	1001.683502	821.0338681	646.5338315	2367.023173	960.877431	4685.236111	676.9583333	812.7	607.0235294	643.1764706	963.5447761	2688.047138	1573.232323	1443.672014	2019.51017	1957.754011	838.9868838	515.375	429.0222222	602.6712329	447.0941176	621.119403
lauric acid	7481.986532	3927.777778	8816.755793	10335.29412	12157.041	9443.137255	5535.833333	9884.466667	7014	6745.570588	6137.682353	3771.723529	7372.390572	6832.659933	7893.404635	5532.620321	7562.745098	7542.780749	4634.972222	4313.166667	5338.755882	5910.758824	6661.2	4134.006734	7496.127946	8352.58467	9735.115865	10231.72906	8390.017825	3908.022222	7995.711111	13635.07353	9669.161765	5065.735294	8389.393939	7657.575758	8825.490196	8523.529412	9944.741533	9586.631016	8460.588889	7484.166667	2653.988235	3864.823529	11272.8	12188.72054	12226.43098	7440.463458	9703.819012	15091.80036	10063.09362	19656.38889	14925.16667	8241.511765	12838.65882	7721.514706	8396.735075	13697.13805	18716.16162	11659.18004	19337.89954	15146.70232	23198.77883	3579.916667	7811.688889	6960.205479	5067.485294	12998.0597
lactic acid	87122.89562	69835.01684	96571.30125	196702.4955	101456.328	101022.1034	46641	122554.3083	85465.05882	116514.8353	64220.30588	81526.65294	103866.33	112068.3502	65681.46168	74715.32977	93217.29055	102331.016	49206.20833	32888.33333	43296.54412	17316.84706	83835.17059	45434.00673	100448.8215	115511.2299	61360.42781	207056.5062	81188.77005	58634.48889	203527.4889	94635.30588	146809.5588	174392.3176	118974.0741	109673.7374	131411.5865	80727.09447	135484.3137	146801.6043	87647.50556	451148.8333	48879.84706	63727.83529	1983.45	87339.73064	158065.6566	89963.1016	62367.99502	119670.0535	90621.66441	61587.16667	167694.2361	68570.31176	440.2588235	96859.20588	34204.92537	75392.59259	196406.5657	57245.27629	151931.0917	90673.08378	84315.01583	33424.00833	135617.8444	82764.45205	148604.7912	60624.28358
inositol myo-	271.043771	154.3771044	210.8734403	386.8092692	738.6809269	310.6951872	4204.666667	4580.858333	3908.470588	5778.335294	5792.952941	3344.558824	385.3535354	332.3232323	264.5276292	284.4919786	371.8360071	133.5115865	1029.875	513.3333333	887.9088235	1494.088235	889.1647059	216.8350168	263.973064	227.0944742	703.7433155	325.6684492	406.7736185	2193.022222	3757.755556	3341.655882	10734.70588	3679.323529	293.4343434	328.7878788	197.1479501	359.3582888	294.4741533	338.1461676	1195.444444	1201.666667	845.7647059	995.6470588	1220.1	351.1784512	392.4242424	195.9001783	342.8808634	492.8698752	213.7042062	6966.361111	4410.388889	3206.329412	5713.358824	6970.764706	3765.503731	2048.148148	271.043771	461.6755793	454.7530095	338.1461676	381.501583	815.7333333	997.4222222	1219.726027	826.3705882	609
inosine	731.8181818	1039.393939	4687.878788	316.9340463	9846.167558	9590.374332	12698	12136.46389	95000.29412	86292.91176	25792.61176	17049.81765	823.7373737	1014.646465	1957.754011	502.8520499	1164.171123	4158.823529	7847.583333	5625.666667	14396.17941	58269.44118	9809.697059	6995.286195	2085.858586	6590.730838	7265.775401	1924.064171	3831.907308	9013.822222	13503.31111	26881.44118	26617.08824	34580.30882	12975.92593	1449.494949	45395.18717	3527.45098	1400	17284.13547	23885.20556	41038.66667	89711.01176	39586.07059	30286.2	203.8720539	764.8148148	3032.085561	13107.9286	3598.573975	3550.655812	82986.75	11396	70712.68235	16922.17059	42037.47059	65436.02612	405.3872054	398.3164983	7294.474153	3501.452885	697.5044563	1720.714609	25994.85	13042.71111	66892.19178	9097.611765	16143.04478
hypoxanthine	9222.558923	333.5016835	855.9714795	1206.595365	1187.878788	919.6078431	16256.33333	17647.71944	23365.58824	52354.89412	22531.6	27889.31765	7156.734007	524.4107744	2254.723708	2020.142602	1771.836007	2163.636364	12513.56944	101.5	15722.39118	23367.29706	25862.38529	219.1919192	434.8484848	567.7361854	632.6203209	598.9304813	3357.754011	5998.688889	12087.75556	22609.32059	39238.29412	20985.09412	13305.89226	998.1481481	1770.588235	460.4278075	940.8199643	738.6809269	24151.36111	23331	10818.29412	14745.21176	21531.3	11205.89226	2034.006734	2745.098039	3587.173101	5571.301248	793.0800543	95261.83333	24230.40278	33064.99412	42830.73529	26623.88235	37201.60448	9569.023569	2275.589226	7289.483066	7318.181818	3235.472371	1576.662144	31870.125	24484.75556	15268.15068	19253.93235	10666.58955
hydroxylamine	101590.7407	50629.79798	144035.2941	140158.467	140247.0588	128574.1533	111764.3333	155839.8139	145643.6471	106014.9588	88362.07059	54030.07647	99448.3165	150449.3266	125082.8877	117521.3904	132664.3494	125528.3422	42269.79167	93982	187077.4912	133939.5441	247415.1029	53771.54882	123058.5859	99614.61676	106630.8378	134141.7112	155973.975	60332.06667	143548.2222	79811.03529	191286.1176	69872.86765	163545.4545	131155.7239	124451.5152	119602.6738	136028.3422	89495.18717	396496.2167	197152.6667	197099.5765	147535.6235	178232.25	139562.7946	139044.2761	163199.8217	205772.1046	128876.1141	161142.4695	176669.0139	126293.9028	128901.3353	141617.7	89667.63235	78509.70149	151045.6229	127414.1414	103341.7112	217913.8647	117745.9893	132996.834	197926.1667	175277.3556	203307.3288	218841.2676	245396.7015
heptadecanoic acid	3084.006734	1214.983165	3592.335116	3271.657754	4767.736185	5286.809269	1447.833333	2201.519444	1976.470588	2730.947059	1996.647059	1797.064706	3137.037037	2081.144781	2634.046346	2944.741533	2979.679144	2841.176471	1952.805556	1304.333333	1439.241176	2720.941176	3390.882353	1740.572391	4271.885522	3477.540107	4368.449198	4625.490196	4568.092692	1099.777778	2043.844444	3463.126471	3912.279412	3200.173529	4232.996633	3243.097643	3368.983957	2445.632799	3695.900178	3060.784314	3847.977778	2392.833333	1509.529412	1554.494118	3384.15	4964.814815	3498.821549	2757.575758	3598.796181	5377.896613	3979.647218	5507.638889	2496.083333	1743.247059	2022.3	1979.352941	2563.358209	4301.346801	3840.572391	2713.903743	4315.068493	3386.452763	2751.243781	1421.991667	1476.533333	2206.438356	1584.923529	1898.201493
glycolic acid	12046.12795	5783.838384	9216.042781	10265.41889	7167.201426	6620.677362	3644.666667	7863.061111	5652.705882	3298.152941	4628.152941	4310.764706	16362.79461	10408.08081	11861.31907	4511.942959	11005.34759	13403.56506	4645.666667	3375.166667	2718.985294	250.2294118	6976.426471	2253.198653	7503.198653	6326.203209	6544.56328	8847.950089	7565.240642	2223.511111	4827.044444	7997.623529	9044.102941	5378.820588	10722.72727	8375.252525	6136.541889	6688.057041	7596.434938	5065.953654	115.0333333	8878.333333	2254.658824	6805.729412	3498.6	13923.40067	14328.78788	5490.196078	4605.645496	6409.803922	14599.95477	5144.027778	7912.819444	6696.158824	2793.864706	7723.779412	6391.940299	14769.52862	11924.74747	2958.467023	18460.35699	8547.237077	12095.65807	1683.558333	6001.955556	5822.465753	4444.567647	834.7238806
glycine	6012.457912	3503.535354	4292.335116	13504.63458	7193.404635	14128.5205	26618.66667	27836.2	23970.88235	36504.17647	12549.43529	12669.42353	6470.875421	34336.53199	5608.734403	10476.29234	10366.48841	4077.71836	6259.458333	4832.333333	20801.17941	13990.98235	16318.93529	13983.50168	4249.494949	4652.941176	6021.746881	8499.821747	5377.896613	34260.8	36498.46667	3689.061765	44010.02941	5586.782353	6548.653199	7566.835017	19241.88948	4221.212121	8221.568627	7179.679144	21033.05556	20727	14770.90588	10076.37647	27865.95	4545.286195	2349.83165	3959.180036	20199.46036	13807.84314	3202.397105	42944.61111	27652.625	27367.2	30614.66471	4625.661765	22475.09328	480.8080808	12108.58586	5865.775401	8855.334164	5890.730838	687.0194482	11493.41667	23760.64444	22823.83562	28070.22647	15549.19403
glycerol-alpha-phosphate	1595.622896	467.8451178	774.8663102	1423.707665	964.5276292	596.4349376	2819.833333	3304	3032.647059	4425.4	2637.929412	1942.582353	2802.356902	2683.333333	889.6613191	2020.142602	1310.160428	1346.345811	2317.486111	669.6666667	1297.326471	7205.635294	1378.958824	358.2491582	592.7609428	808.5561497	499.1087344	829.7682709	910.8734403	1218.466667	5301.8	3664.767647	6740.897059	4231.602941	703.5353535	916.8350168	2611.586453	580.2139037	2055.080214	1774.331551	5174.244444	4095	2116.552941	2480.552941	5015.85	2507.744108	1626.262626	492.8698752	1579.286011	1273.975045	1024.197196	5019.972222	2067.236111	2360.276471	2000.064706	2749.352941	2355.839552	3032.154882	1051.178451	953.2976827	2382.731424	1458.645276	688.6024423	1139.366667	1454.755556	2599.109589	1221.973529	1084.686567
glycerol	32446.2963	10448.14815	32797.68271	35424.24242	42610.16043	37878.60963	59628.33333	121637.6778	128017.2353	92036.61765	97993.08235	87402.90588	32520.53872	27324.74747	23937.2549	27640.64171	28833.51159	29665.7754	66870.22222	67609.5	24426.91176	100903.1882	94616.92059	17187.71044	18215.31987	25801.42602	31843.13725	40586.27451	31932.97683	79841.68889	105330.4	142064.7118	154760.9412	95683.74118	50669.86532	33233.50168	35733.68984	30466.84492	40459.00178	31215.50802	107876.4556	105708.1667	34977.18824	76825.41176	99709.05	41241.07744	34111.44781	30589.12656	37642.79784	56044.91979	28053.8218	199035.375	123225.6667	114316.0941	134644.7118	111382.7647	102930.1679	39099.83165	37484.17508	26167.02317	49222.29141	33563.81462	28666.44052	57982.45833	89276.91111	96863.21918	80039.89412	101174.291
glucose non-meox	2404.040404	687.037037	878.4313725	1952.762923	1103.030303	242.0677362	960.1666667	422.1777778	198.8823529	205.3882353	413.2470588	159.6	2973.232323	4645.454545	2682.709447	2546.702317	5375.40107	3074.509804	242.7638889	480.6666667	185.8705882	734.8970588	388.0676471	326.4309764	242.7609428	396.7914439	454.1889483	309.4474153	227.0944742	520.4888889	343	422.7176471	423.5	263.5705882	266.3299663	208.5858586	291.9786096	168.4491979	303.2085561	295.7219251	474.7944444	521.5	160.5882353	191.6352941	741.3	595.1178451	667.003367	1768.092692	265.8779577	429.2335116	680.6874717	559.3194444	445.9583333	523.6411765	2649.335294	1388.264706	324.5335821	770.7070707	1458.922559	645.0980392	454.7530095	506.5953654	769.3351425	147.4083333	637	645.8219178	567.6588235	280.261194
glucose 1	1225.589226	479.6296296	1093.048128	2682.709447	4907.486631	704.9910873	11695.83333	16840.075	17343.52941	18690.32941	18221.41176	10061.84118	3147.643098	6380.13468	3281.639929	2444.385027	4478.253119	1962.745098	3407.25	3469.666667	3723.691176	4544.214706	4249.905882	2536.026936	465.4882155	534.0463458	797.3262032	481.6399287	977.0053476	14619.42222	16380.15556	15030.77059	38218.04412	11392.95294	392.4242424	365.3198653	2408.199643	466.6666667	561.4973262	698.7522282	3587.461111	6044.5	2414.176471	2054.458824	4173.75	864.983165	208.5858586	2148.663102	2395.807389	175.9358289	2304.839439	19253.20833	16964.59722	14566.34118	20954.54118	20515.97059	11072.53731	995.7912458	868.5185185	776.114082	1098.381071	450.4456328	580.9588422	3895.791667	4231.422222	3687.945205	3309.25	3708.537313
fumarate	11194.10774	3653.198653	7111.051693	10362.7451	19439.03743	55535.82888	1520.166667	6705.513889	2438.470588	4351.364706	2012.705882	2379.135294	16676.26263	7411.279461	3529.946524	8209.090909	3717.112299	10101.96078	2750.611111	2985.5	2145.047059	4759.217647	9440.467647	7050.673401	17194.78114	18830.12478	49470.40998	24407.66488	50660.78431	1189.066667	2349.822222	6170.705882	6993.411765	5255.414706	20236.36364	16731.64983	16661.49733	7590.196078	9954.723708	11102.6738	8080.527778	8061.666667	4548.929412	6817.505882	5179.65	38593.09764	37085.85859	17184.31373	55215.44209	59793.22638	13653.32429	10789.625	7048.708333	5678.894118	9016.411765	4881.573529	4640.373134	12348.9899	13540.40404	6359.893048	25676.83686	10488.77005	15638.39891	3088.925	7128.955556	7501.027397	4597.785294	7233.768657
fructose 2	208.5858586	175.5892256	195.9001783	450.4456328	592.6916221	380.57041	236.8333333	308.6027778	239.6470588	152.8470588	195.9176471	212.8	189.7306397	252.1885522	286.9875223	195.9001783	189.6613191	182.1746881	75.93055556	198.3333333	175.8235294	225.9352941	272.5264706	644.6127946	164.983165	204.6345811	323.1729055	303.2085561	325.6684492	844.9777778	402.8888889	308.5352941	929.6617647	220.15	114.3097643	183.8383838	229.5900178	184.6702317	215.8645276	218.3600713	87.96666667	235.6666667	157.3764706	49.24705882	142.8	288.7205387	163.8047138	1023.172906	318.1818182	636.3636364	305.5178652	258.8055556	503.7083333	272.3823529	343.5352941	572.9705882	138.0410448	181.4814815	313.4680135	160.9625668	183.0635118	147.2370766	300.7688829	182.875	198.1777778	159.6575342	71.58529412	254.5074627
fructose 1	163.8047138	208.5858586	237.0766488	732.4420677	812.2994652	529.0552585	780.5	530.0166667	365.6470588	390.4764706	201.2705882	181.5058824	226.2626263	1351.683502	447.9500891	219.6078431	364.3493761	224.5989305	392.4861111	268.3333333	247.4088235	420.2882353	158.2411765	720.03367	170.8754209	124.7771836	546.5240642	315.6862745	577.7183601	1694.311111	485.6444444	454.3	1153.867647	389.2617647	177.9461279	230.976431	761.14082	229.5900178	349.3761141	253.2976827	407.1277778	525	224.8235294	184.1411765	494.55	420.7070707	370.03367	1245.276292	954.5454545	828.5204991	267.5260063	448.0972222	694.0694444	524.7529412	333.5294118	773.3970588	181.9216418	230.976431	411.2794613	214.6167558	523.0386052	204.6345811	191.5422886	257.1333333	314.6888889	622.8082192	428.2558824	412.0597015
creatinine	816.6666667	507.9124579	1025.668449	958.2887701	667.5579323	898.3957219	3490.666667	5432.097222	5037.529412	7765.347059	3254.588235	4220.794118	1058.249158	1947.979798	736.1853832	2838.680927	1548.484848	1363.814617	397.8333333	292.8333333	450.8617647	617.0705882	661.85	654.040404	1581.481481	1013.190731	495.3654189	1714.438503	567.7361854	1767.266667	5281.111111	2480.429412	5632.323529	6410.25	2282.659933	3667.340067	2604.099822	2629.055258	4958.645276	2873.618538	531.1833333	549.5	527.8	460.3529412	612.15	885.016835	1556.734007	1038.146168	727.8953923	743.6720143	791.4970602	3777.277778	4238.208333	4680.529412	8038.058824	4971.029412	3878.86194	1158.417508	2286.195286	1662.032086	3767.330843	1483.600713	1427.860697	461.0666667	577.1111111	576.7808219	469.7	471.141791
capric acid	3437.542088	2455.892256	6281.283422	6886.452763	8607.130125	6347.41533	4159.166667	7557.9	5214.176471	4396.741176	3224.611765	3122.370588	3752.188552	3534.175084	4269.875223	4321.033868	4141.354724	3557.397504	1980.611111	2887.5	5181.770588	3720.644118	4221.020588	2396.969697	4428.619529	6253.832442	3548.663102	6618.181818	7537.789661	2347.644444	5387.822222	9472.276471	6318.529412	4318.444118	6838.552189	4451.010101	6408.55615	5074.688057	4520.677362	5429.055258	7822.266667	5194	1884.235294	2676.470588	5464.2	4934.175084	5534.006734	3491.265597	6436.280614	10077.00535	7446.404342	11034.52778	9228.236111	5399.841176	6573.864706	5143.147059	6333.432836	6005.387205	7179.124579	3974.153298	9215.649647	6072.905526	9714.834916	2773.05	5239.733333	4267.60274	3811.602941	7217.104478
benzoic acid	14536.19529	6486.195286	12652.40642	19768.4492	8765.597148	8118.003565	6827.333333	8194.608333	6701.470588	9204.258824	5071.376471	4276.341176	11463.97306	11212.96296	9768.805704	14711.22995	13693.04813	11198.75223	4863.833333	4308.5	7963.55	7554.255882	7613.158824	9540.740741	11665.48822	12420.32086	8130.481283	21252.04991	8159.180036	3403.866667	6811	12228.44412	11825.16176	5275.220588	16946.12795	11750.3367	20136.54189	15988.94831	15663.27986	17319.07308	11299.20556	8204	4062.882353	4950.4	10380.3	13059.59596	14612.79461	11656.68449	6096.305521	9750.089127	19049.75124	23522.43056	6963.152778	8502.776471	6139.164706	5282.426471	6836.231343	10660.26936	12149.83165	9597.860963	19147.57161	10623.52941	16330.16735	5032.941667	7626.577778	5623.972603	6857.117647	8751.723881
aspartic acid	804.8821549	425.4208754	611.4081996	2092.513369	1261.497326	1397.504456	27893.83333	56738.16944	35423.29412	92520.23529	27037.70588	35363.13529	497.3063973	601.010101	515.3297683	1861.675579	2131.194296	1134.224599	3057.541667	53.66666667	3664.664706	2759.811765	4970.782353	485.5218855	1486.026936	326.916221	1830.481283	521.5686275	1976.470588	18290.06667	52283	12207.79412	69903.54412	40784.12059	419.5286195	2263.804714	304.456328	626.3814617	530.3030303	394.2959002	5148.305556	2464	1262.223529	1496.682353	10316.25	1084.175084	868.5185185	413.0124777	1726.027397	1799.286988	707.5983718	33253.30556	8584.430556	6586.094118	89500.39412	1583.029412	7404.850746	562.1212121	939.2255892	957.0409982	2732.876712	200.8912656	196.2912709	2757.533333	9063.911111	4227.328767	6857.117647	1486.141791
adipic acid	3330.30303	1495.454545	1441.176471	2347.058824	1776.827094	1496.078431	1445.5	1298.655556	1652.823529	1443.688235	1802.870588	1157.882353	3392.760943	3470.538721	2569.16221	1029.411765	11896.25668	1720.677362	2222.305556	1655.5	974.5647059	2399.044118	1520.873529	1787.710438	1183.164983	1846.702317	2111.229947	2127.45098	1446.167558	27093.73333	2763.6	1647.141176	2356.426471	1162.452941	1484.848485	1480.13468	1991.44385	1418.716578	1910.338681	2048.841355	1630.766667	1583.166667	688.3882353	1038.470588	1825.95	1602.693603	1414.141414	1240.285205	1872.768784	2199.821747	1826.775215	1825.541667	2709.972222	2087.894118	1664.311765	1844.602941	1932.574627	1744.107744	1852.525253	1014.438503	1903.279369	2444.385027	1803.030303	532	2156	1730.342466	3483.817647	1033.179104
adenosine-5-monophosphate	129.6296296	119.023569	224.5989305	214.6167558	559.0017825	370.5882353	15571.5	7142.605556	4922.647059	5362.782353	7026.270588	865.2823529	142.5925926	252.1885522	210.8734403	263.2798574	145.9893048	158.4670232	6016.694444	637	4398.1	8272.147059	7029.173529	404.2087542	168.5185185	119.7860963	177.1836007	94.83065954	882.1746881	4971.866667	7774.666667	8778.679412	6140.75	1607.323529	126.0942761	159.0909091	348.1283422	126.0249554	136.0071301	258.2887701	32368.35	18727.33333	14287	9083.941176	9907.8	128.4511785	136.7003367	195.9001783	4114.570361	991.9786096	128.2225237	2942.041667	6210.263889	5156.364706	11461.18235	8864.058824	4874.402985	148.4848485	93.0976431	393.0481283	113.3250311	106.0606061	178.8783356	11050.08333	7904.244444	6256.849315	4694.488235	5184.074627
adenine	463.1313131	189.7306397	371.8360071	535.2941176	1066.84492	1089.304813	1043	1454.677778	1229.117647	1791.176471	1144.458824	871.5411765	448.989899	415.993266	379.3226381	515.3297683	545.2762923	501.6042781	764.6527778	124.8333333	372.9970588	739.7558824	768.6	161.4478114	601.010101	516.5775401	826.0249554	637.6114082	1009.447415	360.4222222	1336.066667	1065.297059	2211.485294	1010.1	841.4141414	743.6026936	843.4937611	388.057041	643.8502674	618.8948307	1326.266667	690.6666667	759.0470588	977.4470588	920.85	1186.700337	929.7979798	476.6488414	1153.590702	1202.85205	452.7363184	1375.305556	1469.416667	1500.882353	1967.823529	1265.970588	1590.671642	575.0841751	890.9090909	525.311943	1438.356164	491.6221034	384.6675712	438.9	838.4444444	1107.534247	403.1382353	281.7761194
GABA	506.7340067	236.8686869	586.4527629	794.8306595	1315.151515	1089.304813	739.6666667	2713.180556	1822.058824	2668.852941	1245.094118	1031.923529	961.6161616	1025.252525	456.684492	691.2655971	872.1925134	1639.572193	659.8472222	394.3333333	717.1088235	817.4970588	1184.297059	390.0673401	595.1178451	494.1176471	1084.313725	1457.397504	1195.365419	909.2222222	1377.444444	1990.902941	1943.117647	1848.802941	1015.824916	961.6161616	1302.673797	1046.88057	1252.762923	864.7058824	978.9111111	1088.5	723.7176471	975.3058824	809.55	1144.276094	1158.417508	401.7825312	971.9800747	827.2727273	957.7114428	2658.638889	1327.180556	1029.494118	1785.494118	2537.602941	1091.529851	889.7306397	728.2828283	910.8734403	1987.5467	580.2139037	1473.767526	533.1083333	1009.4	1104.657534	512.4	966.5223881
2-monopalmitin	1161.952862	273.4006734	868.4491979	967.0231729	526.5597148	656.3279857	308	281.0694444	402.7058824	5108.435294	360.7882353	186.9823529	615.1515152	862.6262626	1773.083779	749.9108734	900.8912656	501.6042781	202.125	115.5	207.2205882	334.0441176	197.1735294	1596.801347	1038.215488	1088.057041	2182.352941	965.7754011	565.2406417	154.6222222	290.7333333	385.0617647	281.9558824	201.8676471	4969.52862	1219.69697	1013.190731	2254.723708	1421.212121	888.4135472	272.9222222	396.6666667	183.0705882	111.3411765	252	824.9158249	761.2794613	593.9393939	475.0933998	893.4046346	672.7725011	1736.777778	264.1527778	319.0764706	177.8823529	318.1911765	247.7425373	4565.319865	536.1952862	1644.56328	908.0531341	902.1390374	332.4287653	178.4416667	151.3555556	342.3287671	162.0088235	266.6268657
2-ketoisocaproic acid	453.7037037	195.6228956	512.8342246	615.1515152	607.6648841	507.8431373	324.3333333	570.1694444	942.5294118	408.3882353	572.7647059	558.6	555.0505051	568.013468	510.3386809	464.171123	499.1087344	542.7807487	805.2916667	623	540.0294118	1169.761765	645.5235294	307.5757576	395.959596	472.9055258	501.6042781	592.6916221	459.1800357	363.6888889	638.0888889	1013.064706	991.9411765	370.2176471	816.6666667	652.8619529	773.6185383	625.1336898	1003.208556	537.7896613	1440.172222	1062.833333	517.0941176	904.6470588	1149.75	467.8451178	465.4882155	606.4171123	617.4761312	632.6203209	679.1044776	779.625	751.8194444	756	1354.129412	582.0294118	929.7201493	969.8653199	1061.784512	360.6060606	1253.839768	1056.862745	443.2383537	550.8416667	889.6222222	936.369863	842.6970588	1102.865672
2-hydroxyvaleric acid	1476.599327	4129.292929	2591.622103	2405.7041	2586.631016	948.3065954	1530.666667	2881.822222	2411.294118	1729.082353	1944.188235	2190.588235	4195.286195	1626.262626	1598.395722	1627.094474	2056.327986	2916.042781	2190.222222	2413.833333	2278.170588	3923.5	3423.535294	1318.686869	2837.710438	11140.10695	2389.483066	3325.311943	1982.709447	1063.844444	2369.422222	2746.45	2741.426471	1313.282353	3193.602694	4129.292929	2932.263815	4571.836007	3124.420677	3004.634581	4177.288889	2119.833333	1457.070588	2432.376471	2448.6	2539.56229	1955.050505	11229.94652	2975.50851	3284.135472	2800.316599	2515.333333	1864.041667	2828.329412	2195.735294	1554.720588	3971.19403	3016.835017	2420.538721	1820.499109	4265.670403	2249.73262	2421.981004	1799.933333	2218.066667	1999.315068	2168.908824	2152.708955
1-monostearin	3413.973064	2036.363636	4863.814617	4543.137255	7746.167558	5570.053476	666.1666667	759.4611111	508.9411765	859.7647059	663.7647059	460.8058824	2127.104377	8141.919192	1644.56328	5520.142602	3816.934046	2068.805704	425.6388889	217	133.1235294	1712.735294	413.1852941	3154.713805	4967.171717	6785.383244	5964.349376	5003.565062	8129.233512	212.3333333	648.9777778	777.4117647	572.9705882	486.0058824	4190.572391	2850.673401	6727.98574	3911.764706	5955.614973	6951.336898	1237.172222	1064	237.6705882	211.9764706	435.75	4969.52862	4697.306397	5008.55615	4288.916563	9302.139037	6172.094075	1652.291667	669.4722222	194.5588235	193.4470588	502.7647059	472.630597	4916.498316	4587.710438	4604.278075	6587.380656	6246.345811	1454.771597	178.4416667	272.2222222	415.6849315	185.8705882	209.0597015
1-monoolein	908.5858586	520.8754209	2157.397504	2545.454545	2119.964349	1479.857398	1307.833333	2282.972222	1815.882353	6708.552941	1863.894118	1041.311765	1656.902357	2658.585859	2032.620321	1442.424242	1406.238859	638.85918	928.2777778	285.8333333	653.0588235	2379.608824	634.2205882	1408.249158	1141.919192	2683.957219	3210.516934	2634.046346	1476.114082	638.0888889	978.9111111	2396.614706	1413.176471	1057.329412	2233.164983	2565.488215	3788.235294	2161.14082	4419.607843	2154.901961	2605.166667	1461.833333	529.9411765	361.8588235	826.35	2223.737374	1223.232323	1568.449198	1099.833956	3184.313725	1358.208955	4403.972222	1457.652778	748.2176471	585.9	309.1323529	1207.630597	5501.010101	843.7710438	4755.258467	2121.212121	2929.768271	459.0682949	428.925	518.3111111	717.739726	546.3088235	459.0223881
1-hexadecanol	753.030303	445.4545455	837.254902	1407.486631	1555.97148	1411.229947	988.1666667	1788.519444	1321.764706	1105.752941	1165.870588	552.3411765	907.4074074	717.6767677	722.459893	491.6221034	652.5846702	648.8413547	832.0277778	691.8333333	1023.544118	1649.570588	1569.852941	510.2693603	863.8047138	883.4224599	988.2352941	954.5454545	1486.096257	509.6	1516.822222	2627.408824	2158.264706	914.8794118	868.5185185	826.0942761	670.0534759	719.9643494	698.7522282	673.7967914	1572.122222	1289.166667	459.2823529	528.8705882	1834.35	899.1582492	808.4175084	698.7522282	1085.305106	1549.73262	932.3835369	2241.555556	1812.708333	699.3	1687.658824	1382.602941	1295.391791	833.1649832	750.6734007	525.311943	887.7127439	890.9090909	734.5092718	599.6083333	1267.466667	1300.273973	697.0147059	1375.552239
3-hydroxypyridine	6383.670034	1646.296296	4514.438503	5118.360071	5518.894831	4077.71836	2423.166667	2204.961111	3599.647059	2874.241176	4004	2552.035294	6975.252525	19681.31313	6970.053476	2847.41533	7495.365419	5888.235294	10621.72222	7130.666667	5767.011765	10894.69706	10636.06765	4487.542088	3809.93266	6031.729055	5734.759358	4419.607843	4303.565062	7512.244444	4886.933333	5604.652941	6882.441176	2572.479412	4291.919192	4205.892256	8409.982175	3501.247772	3754.545455	3440.106952	13493.86111	7996.333333	4896.870588	12472.35294	10634.4	5546.969697	5681.313131	3133.15508	7770.029058	4375.935829	5706.693804	3887.430556	4451.027778	3820.023529	1798.835294	4057.220588	4570.895522	4680.808081	5099.158249	2250.980392	4902.034039	4640.463458	3533.242877	4718.175	9920.866667	12234.65753	9650.2	5031.067164
3-hydroxybutanoic acid	466.6666667	201.5151515	515.3297683	739.9286988	577.7183601	591.4438503	268.3333333	1711.655556	899.2941176	545.7117647	373.6352941	352.8411765	527.9461279	722.3905724	487.8787879	461.6755793	432.9768271	520.3208556	353.9861111	292.8333333	341.6	1331.317647	1676.602941	282.8282828	399.4949495	875.9358289	591.4438503	862.2103387	1209.090909	192.7333333	400.7111111	894.0235294	1742.691176	297.0882353	1833.670034	577.4410774	1509.803922	716.2210339	1006.951872	869.6969697	1971.355556	849.3333333	313.6823529	507.4588235	4423.65	1836.026936	708.2491582	763.6363636	541.9261104	643.8502674	2211.442786	5715.111111	2809.430556	1958.929412	3489.829412	3416.308824	2510.335821	1405.892256	1615.656566	898.3957219	2554.171856	1613.368984	1131.840796	294.8166667	579.2888889	536.5068493	609.1029412	816.5447761
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention Time	Quantified m/z	Pubchem ID	KEGG ID
xanthine	702391	353	1188	C00385
tyrosine minor	653438	179	1153	C00082
tyrosine	671085	218	6057	C00082
tryptophan	779834	202	6305	C00078
tris(ethylenglycol) NIST	471814	117
trehalose	947837	191	7427	C01083
threonine	409403	117	6288	C00188
taurine	556913	326	1123	C00245
sucrose	915457	271	5988	C00089
succinic acid	370518	147	1110	C00042
stearic acid	787358	117	5281	C01530
sorbitol	667682	103	5780	C00794
ribulose-5-phosphate	735613	357		C00199
ribose-5-phosphate	731702	315	77982	C00117
ribose	553606	307	5779	C00121
putrescine 3TMS	480878	174	1045	C00134
phthalic acid	567311	147	1017	C01606
phosphoric acid	344674	299	1004	C00009
phosphoethanolamine	604454	100	1015	C00346
phenylalanine TMS1x	504424	120	6140	C00079
phenylalanine	537760	218	6140	C00079
pentadecanoic acid	674704	132	13849	n/a
pelargonic acid	399163	117	8158	C01601
palmitoleic acid	706298	129	5282745	C08362
palmitic acid	713542	313	985	C00249
oxoproline	486399	156	7405	C01879
oxalic acid	259625	147	971	C00209
oleic acid	778858	339	445639	C01712
octadecanol	755073	327	8221	D01924
nicotinic acid	354525	180	938	C00253
myristic acid	634543	285	11005	C06424
monopalmitin-1-glyceride	901207	371	14900	n/a
methionine	483425	176	6137	C00073
malate	462908	233	525	C00149
lysine	663088	156	5962	C00047
linoleic acid	777102	337	5280450	C01595
lauric acid	547810	117	5649	C02679
lactic acid	216442	117	612	C00186
inositol myo-	729867	305	892	C00137
inosine	897806	217	6021	C00294
hypoxanthine	619737	265	790	C00262
hydroxylamine	255313	146	787	C00192
heptadecanoic acid	750645	117	10465	n/a
glycolic acid	227487	177	757	C00160
glycine	368041	174	750	C00037
glycerol-alpha-phosphate	591357	299	754	C03189
glycerol	344223	205	753	C00116
glucose non-meox	679288	204	24749
glucose 1	649920	160	5793	C00031
fumarate	390988	245	444972	C00122
fructose 2	642325	307	5984	C00095
fructose 1	638631	307	5984	C00095
creatinine	502434	115	588	C00791
capric acid	451122	117	2969	C01571
benzoic acid	339299	179	243	C00180
aspartic acid	480543	232	5960	C00049
adipic acid	475399	111	196	C06104
adenosine-5-monophosphate	1040943	169	452850	C00020
adenine	646959	264	190	C00147
GABA	488961	174	119	C00334
2-monopalmitin	889671	218	123409	n/a
2-ketoisocaproic acid	310629	200	70	C00233
2-hydroxyvaleric acid	310750	131	98009
1-monostearin	959625	399	24699	D01947
1-monoolein	952993	129	5283468
1-hexadecanol	679338	299	2682	C00823
3-hydroxypyridine	272937	152	7971	n/a
3-hydroxybutanoic acid	278929	191	11266	C05984
METABOLITES_END
#END