#METABOLOMICS WORKBENCH slawhon_20190806_071040 DATATRACK_ID:1789 STUDY_ID:ST001234 ANALYSIS_ID:AN002052 PROJECT_ID:PR000827
VERSION             	1
CREATED_ON             	August 12, 2019, 9:57 am
#PROJECT
PR:PROJECT_TITLE                 	The effect of weaning stress, sex and temperament on fecal microbiota and serum
PR:PROJECT_TITLE                 	metabolites in Brahman calves.
PR:PROJECT_SUMMARY               	The objective of this study was to conduct a cross-sectional study to 1)
PR:PROJECT_SUMMARY               	investigate the effect of weaning on the fecal microbiota and serum metabolites
PR:PROJECT_SUMMARY               	in Bos indicus (Brahman) calves, and 2) compare the fecal microbiota and serum
PR:PROJECT_SUMMARY               	metabolites between males (bulls) and females (heifers) as well as between calm
PR:PROJECT_SUMMARY               	and temperamental animals at weaning (d0) and 4 days post weaning (d4). Equal
PR:PROJECT_SUMMARY               	numbers of animals were present in each category (5 calm female, 5 temperamental
PR:PROJECT_SUMMARY               	female, 5 calm male, and 5 temperamental male animals).
PR:INSTITUTE                     	Texas A&M University
PR:LAST_NAME                     	Lawhon
PR:FIRST_NAME                    	Sara
PR:ADDRESS                       	MS4467, College of Veterinary Medicine, College Station, TX 77843-4467
PR:EMAIL                         	slawhon@tamu.edu
PR:PHONE                         	979-218-7156
PR:FUNDING_SOURCE                	USDA Formula Animal Health 1433 Program TEXO9584 Funds
#STUDY
ST:STUDY_TITLE                   	The effect of weaning stress, sex and temperament on fecal microbiota and
ST:STUDY_TITLE                   	metabolites in Brahman calves.
ST:STUDY_SUMMARY                 	The objective of this study was to conduct a cross-sectional study to 1)
ST:STUDY_SUMMARY                 	investigate the effect of weaning on the fecal microbiota as well as serum
ST:STUDY_SUMMARY                 	metabolites in Bos indicus (Brahman) calves, and 2) compare the fecal microbiota
ST:STUDY_SUMMARY                 	as well as serum metabolites between males (bulls) and females (heifers) as well
ST:STUDY_SUMMARY                 	as between calm and temperamental animals at weaning (d0) and 4 days post
ST:STUDY_SUMMARY                 	weaning (d4). Equal numbers of animals were present in each category (5 calm
ST:STUDY_SUMMARY                 	female, 5 temperamental female, 5 calm male, and 5 temperamental male animals).
ST:INSTITUTE                     	Texas A&M University
ST:DEPARTMENT                    	Veterinary Pathobiology
ST:LAST_NAME                     	Lawhon
ST:FIRST_NAME                    	Sara
ST:ADDRESS                       	MS4467
ST:EMAIL                         	slawhon@tamu.edu
ST:PHONE                         	979-218-7156
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Bos indicus
SU:TAXONOMY_ID                   	9915
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	1.3113.0	160322cOEsa17_1	Temperament:Calm | Sex:Female | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_1_001; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	2.3114.0	160322cOEsa27_1	Temperament:Calm | Sex:Female | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_2_002; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	3.3134.0	160322cOEsa09_1	Temperament:Calm | Sex:Female | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_3_003; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	4.3151.0	160322cOEsa35_1	Temperament:Calm | Sex:Female | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_4_004; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	5.3180.0	160322cOEsa16_1	Temperament:Calm | Sex:Female | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_5_005; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	6.3103.0	160322cOEsa34_1	Temperament:Temperamental | Sex:Female | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_6_006; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	7.3121.0	160322cOEsa46_2	Temperament:Temperamental | Sex:Female | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_7_007; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	8.3138.0	160322cOEsa01_1	Temperament:Temperamental | Sex:Female | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_8_008; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	9.3131.0	160322cOEsa12_1	Temperament:Temperamental | Sex:Female | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_9_009; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	10.3152.0	160322cOEsa38_1	Temperament:Temperamental | Sex:Female | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_10_010; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	11.3147.0	160322cOEsa23_1	Temperament:Calm | Sex:Male | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_11_011; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	12.3170.0	160322cOEsa25_1	Temperament:Calm | Sex:Male | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_12_012; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	13.3168.0	160322cOEsa28_1	Temperament:Calm | Sex:Male | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_13_013; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	14.3181.0	160322cOEsa19_1	Temperament:Calm | Sex:Male | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_14_014; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	15.3105.0	160322cOEsa04_1	Temperament:Calm | Sex:Male | Experiment Day:-	Treatment Group=calm_d0; WCMC Sample ID=Lawhon 021616_15_015; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	16.3118.0	160322cOEsa45_2	Temperament:Temperamental | Sex:Male | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_16_016; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	17.3172.0	160322cOEsa26_1	Temperament:Temperamental | Sex:Male | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_17_017; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	18.3106.0	160322cOEsa24_1	Temperament:Temperamental | Sex:Male | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_18_018; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	19.3117.0	160322cOEsa14_1	Temperament:Temperamental | Sex:Male | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_19_019; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	20.3135.0	160322cOEsa29_1	Temperament:Temperamental | Sex:Male | Experiment Day:-	Treatment Group=temperamental_d0; WCMC Sample ID=Lawhon 021616_20_020; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/12/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	21.3113.4	160322cOEsa40_1	Temperament:Calm | Sex:Female | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_21_021; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	22.3114.4	160322cOEsa20_1	Temperament:Calm | Sex:Female | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_22_022; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	23.3134.4	160322cOEsa10_1	Temperament:Calm | Sex:Female | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_23_023; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	24.3151.4	160322cOEsa37_1	Temperament:Calm | Sex:Female | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_24_024; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	25.3180.4	160322cOEsa03_1	Temperament:Calm | Sex:Female | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_25_025; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	26.3103.4	160322cOEsa18_1	Temperament:Temperamental | Sex:Female | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_26_026; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	27.3121.4	160322cOEsa08_1	Temperament:Temperamental | Sex:Female | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_27_027; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	28.3138.4	160322cOEsa15_1	Temperament:Temperamental | Sex:Female | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_28_028; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	29.3131.4	160322cOEsa02_1	Temperament:Temperamental | Sex:Female | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_29_029; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	30.3152.4	160322cOEsa06_1	Temperament:Temperamental | Sex:Female | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_30_030; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	31.3147.4	160322cOEsa42_2	Temperament:Calm | Sex:Male | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_31_031; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	32.3170.4	160322cOEsa11_1	Temperament:Calm | Sex:Male | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_32_032; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	33.3168.4	160322cOEsa36_1	Temperament:Calm | Sex:Male | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_33_033; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	34.3181.4	160322cOEsa07_1	Temperament:Calm | Sex:Male | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_34_034; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	35.3105.4	160322cOEsa13_1	Temperament:Calm | Sex:Male | Experiment Day:4	Treatment Group=calm_d4; WCMC Sample ID=Lawhon 021616_35_035; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	36.3118.4	160322cOEsa33_1	Temperament:Temperamental | Sex:Male | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_36_036; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	37.3172.4	160322cOEsa05_1	Temperament:Temperamental | Sex:Male | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_37_037; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	38.3106.4	160322cOEsa44_2	Temperament:Temperamental | Sex:Male | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_38_038; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	39.3117.4	160322cOEsa30_1	Temperament:Temperamental | Sex:Male | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_39_039; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
SUBJECT_SAMPLE_FACTORS           	40.3135.4	160322cOEsa21_1	Temperament:Temperamental | Sex:Male | Experiment Day:4	Treatment Group=temperamental_d4; WCMC Sample ID=Lawhon 021616_40_040; bioproject_accession=SUB5745248; *organism=Serum; host=Bos indicus; *collection_date=9/16/2013; *geo_loc_name=USA; *lat_lon=32.27 N 94.97 W
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was collected via jugular venipuncture into vacutainer tubes without an
CO:COLLECTION_SUMMARY            	anti-clotting reagent. Samples were allowed to coagulate on ice followed by
CO:COLLECTION_SUMMARY            	centrifugation at 1600 x g for 30 min. Serum was aspirated and stored at -20
CO:COLLECTION_SUMMARY            	⁰C.
CO:SAMPLE_TYPE                   	Blood (serum)
CO:STORAGE_CONDITIONS            	-20℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Calves were weaned and blood samples collected at the time of weaning and four
TR:TREATMENT_SUMMARY             	days after weaning. No other treatments were performed. No drugs were employed.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Blood serum was extracted following the protocols published in Fiehn et al. PLoS
SP:SAMPLEPREP_SUMMARY            	ONE (2010) e15234. A 30 ul aliquot of each sample was extracted with 1 ml of
SP:SAMPLEPREP_SUMMARY            	degassed acetonitrile : isopropanol : water (3:3:2, v/v/v) at -20C, centrifuged
SP:SAMPLEPREP_SUMMARY            	and decanted with subsequent evaporation of the solvent to complete dryness. A
SP:SAMPLEPREP_SUMMARY            	clean-up step with acetonitrile/water (1:1) was used to remove membrane lipids
SP:SAMPLEPREP_SUMMARY            	and triglycerides. The cleaned extract was aliquoted into two equal portions and
SP:SAMPLEPREP_SUMMARY            	the supernatant was dried again. Internal standards C08-C30 FAMEs were added and
SP:SAMPLEPREP_SUMMARY            	the samples were derivatized by methoxyamine hydrochloride in pyridine and
SP:SAMPLEPREP_SUMMARY            	subsequently by N-methyl-N-trimethylsilyltrifluoroacetamide for
SP:SAMPLEPREP_SUMMARY            	trimethylsilylation of acidic protons.
SP:PROCESSING_STORAGE_CONDITIONS 	-20℃
SP:EXTRACTION_METHOD             	A 30 ul aliquot of each sample was extracted with 1 ml of degassed acetonitrile
SP:EXTRACTION_METHOD             	: isopropanol : water (3:3:2, v/v/v) at -20C, centrifuged and decanted with
SP:EXTRACTION_METHOD             	subsequent evaporation of the solvent to complete dryness.
SP:EXTRACT_CLEANUP               	A clean-up step with acetonitrile/water (1:1) was used to remove membrane lipids
SP:EXTRACT_CLEANUP               	and triglycerides.
SP:EXTRACT_STORAGE               	-20℃
SP:SAMPLE_DERIVATIZATION         	Samples were derivatized by methoxyamine hydrochloride in pyridine and
SP:SAMPLE_DERIVATIZATION         	subsequently by N-methyl-N-trimethylsilyltrifluoroacetamide for
SP:SAMPLE_DERIVATIZATION         	trimethylsilylation of acidic protons.
SP:SAMPLE_SPIKING                	Internal standards C08-C30 FAMEs were added.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	See method file.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	none
CH:COLUMN_NAME                   	none
CH:FLOW_RATE                     	1 mL min-1
CH:COLUMN_TEMPERATURE            	50-275°C
CH:METHODS_FILENAME              	GC TOF method.doc
CH:INJECTION_TEMPERATURE         	50°C ramped to 250°C by 12°C s-1
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Fiehn Lab
AN:SOFTWARE_VERSION              	Leco ChromaTOF software vs. 2.32 (St. Joseph, MI).
AN:ACQUISITION_DATE              	March 22, 2016
AN:ACQUISITION_PARAMETERS_FILE   	Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 Da.
AN:DATA_FORMAT                   	.cdf
#MS
MS:INSTRUMENT_NAME               	Leco Pegasus IV TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	See attached file.
MS:ACQUISITION_DATE              	March 22, 2016
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak height
MS_METABOLITE_DATA_START
Samples	160322cOEsa17_1	160322cOEsa23_1	160322cOEsa25_1	160322cOEsa28_1	160322cOEsa19_1	160322cOEsa04_1	160322cOEsa27_1	160322cOEsa09_1	160322cOEsa35_1	160322cOEsa16_1	160322cOEsa38_1	160322cOEsa45_2	160322cOEsa26_1	160322cOEsa24_1	160322cOEsa14_1	160322cOEsa29_1	160322cOEsa08_1	160322cOEsa15_1	160322cOEsa06_1	160322cOEsa33_1	160322cOEsa34_1	160322cOEsa46_2	160322cOEsa01_1	160322cOEsa12_1	160322cOEsa40_1	160322cOEsa20_1	160322cOEsa10_1	160322cOEsa37_1	160322cOEsa03_1	160322cOEsa42_2	160322cOEsa11_1	160322cOEsa36_1	160322cOEsa07_1	160322cOEsa13_1	160322cOEsa18_1	160322cOEsa02_1	160322cOEsa05_1	160322cOEsa44_2	160322cOEsa30_1	160322cOEsa21_1
Factors	Temperament:Calm | Sex:Female | Experiment Day:-	Temperament:Calm | Sex:Male | Experiment Day:-	Temperament:Calm | Sex:Male | Experiment Day:-	Temperament:Calm | Sex:Male | Experiment Day:-	Temperament:Calm | Sex:Male | Experiment Day:-	Temperament:Calm | Sex:Male | Experiment Day:-	Temperament:Calm | Sex:Female | Experiment Day:-	Temperament:Calm | Sex:Female | Experiment Day:-	Temperament:Calm | Sex:Female | Experiment Day:-	Temperament:Calm | Sex:Female | Experiment Day:-	Temperament:Temperamental | Sex:Female | Experiment Day:-	Temperament:Temperamental | Sex:Male | Experiment Day:-	Temperament:Temperamental | Sex:Male | Experiment Day:-	Temperament:Temperamental | Sex:Male | Experiment Day:-	Temperament:Temperamental | Sex:Male | Experiment Day:-	Temperament:Temperamental | Sex:Male | Experiment Day:-	Temperament:Temperamental | Sex:Female | Experiment Day:4	Temperament:Temperamental | Sex:Female | Experiment Day:4	Temperament:Temperamental | Sex:Female | Experiment Day:4	Temperament:Temperamental | Sex:Male | Experiment Day:4	Temperament:Temperamental | Sex:Female | Experiment Day:-	Temperament:Temperamental | Sex:Female | Experiment Day:-	Temperament:Temperamental | Sex:Female | Experiment Day:-	Temperament:Temperamental | Sex:Female | Experiment Day:-	Temperament:Calm | Sex:Female | Experiment Day:4	Temperament:Calm | Sex:Female | Experiment Day:4	Temperament:Calm | Sex:Female | Experiment Day:4	Temperament:Calm | Sex:Female | Experiment Day:4	Temperament:Calm | Sex:Female | Experiment Day:4	Temperament:Calm | Sex:Male | Experiment Day:4	Temperament:Calm | Sex:Male | Experiment Day:4	Temperament:Calm | Sex:Male | Experiment Day:4	Temperament:Calm | Sex:Male | Experiment Day:4	Temperament:Calm | Sex:Male | Experiment Day:4	Temperament:Temperamental | Sex:Female | Experiment Day:4	Temperament:Temperamental | Sex:Female | Experiment Day:4	Temperament:Temperamental | Sex:Male | Experiment Day:4	Temperament:Temperamental | Sex:Male | Experiment Day:4	Temperament:Temperamental | Sex:Male | Experiment Day:4	Temperament:Temperamental | Sex:Male | Experiment Day:4
xylose	1896	6823	4528	2697	3034	5818	19021	2137	2015	2454	16503	1800	7678	8926	8943	21173	14468	1832	21513	2222	4759	7513	1751	1567	8745	2154	2150	8291	14858	14827	1538	1579	8696	2480	6740	9385	11483	14927	2540	12384
xylitol	665	826	850	870	612	660	830	779	575	598	848	723	575	565	624	779	1102	617	1139	491	607	756	598	654	788	942	1073	415	769	849	1059	702	867	281	579	653	658	854	541	413
xanthine	47	93	324	385	479	32	81	67	147	103	55	47	20	500	473	45	502	568	507	223	31	100	341	27	84	316	263	150	616	306	690	348	412	341	52	245	356	816	297	405
valine	64953	84459	129902	95175	81834	96325	94682	104161	119051	91160	62128	102676	70994	69624	85448	68566	80600	63708	77187	68319	121262	107171	80542	75268	63105	111257	83807	96199	64108	81495	97574	95284	105464	73999	71654	71749	78958	72157	53604	47565
uridine	2003	2218	2005	2008	1671	645	1790	1512	1701	1683	1481	1546	1874	735	1712	1486	1373	1356	1530	5414	2008	1220	1379	1745	2864	1629	2016	2171	2030	1675	1031	2520	1778	4981	1915	1792	4540	3815	9357	1592
uric acid	227	395	343	210	75	332	204	282	83	230	333	256	275	505	478	319	398	404	347	610	180	217	227	262	713	348	133	113	259	425	275	542	154	325	735	305	253	500	242	517
urea	241485	182412	33235	215443	198248	121899	194626	218896	182556	262253	69780	190284	179971	39098	144269	163954	74356	113887	121337	41940	150871	176468	106491	152296	154016	128928	142650	126821	120715	114712	188482	203215	71845	166257	209756	82959	157418	94136	125068	99830
uracil	114	405	311	394	105	374	425	243	411	282	467	292	518	304	176	233	279	550	587	449	403	322	316	315	350	253	304	391	440	562	638	744	255	399	470	273	467	457	279	461
tyrosine	28573	31493	51266	46066	34233	31355	38463	35121	41040	36852	22784	45017	25310	26022	30178	26943	21155	15416	16129	22757	47832	45585	24475	28301	21617	31747	23817	26362	12804	19219	22756	31325	24781	23825	24985	17651	21606	18587	17935	13089
tryptophan	29762	28835	44114	42663	27117	39590	34145	34637	30877	38187	18893	34139	24306	27471	31221	38345	25967	15984	11366	15569	35067	39448	21262	24946	30019	28527	32877	34510	18796	20440	25035	38713	24582	27008	24481	11770	21297	10002	18906	14676
trehalose	612	564	331	466	77	255	576	490	360	506	1002	612	451	1036	1124	1073	409	587	1280	984	428	480	929	387	1069	789	604	667	550	567	592	460	29	444	358	357	1261	1345	1304	1790
trans-4-hydroxyproline	15355	22873	24082	17057	12966	17294	11427	15832	11524	15107	8349	18382	15423	7124	12902	11877	9240	6019	9352	10057	15428	8504	9021	8645	14356	8426	14754	11323	13609	6701	7304	10664	7419	7415	9710	8042	8575	6666	6379	4952
tocopherol alpha-	507	594	1018	584	375	602	799	759	507	459	358	539	369	816	827	329	1401	1817	139	2244	449	428	288	311	809	941	646	455	498	1375	2054	1914	452	1843	1431	299	562	854	763	1609
thymidine	319	545	278	986	621	902	941	489	715	766	554	455	1023	457	589	490	433	757	507	625	789	405	1013	808	1099	449	116	770	836	881	640	906	740	687	910	614	947	717	398	513
threonine	10576	11038	16234	13969	8685	12564	11282	13085	16503	13435	5298	16526	7966	7305	9754	9019	7840	6304	4832	6165	13368	11290	7820	8321	6605	9828	6716	10194	5779	4164	6535	8121	7249	7194	9182	5231	5832	3390	4829	4852
threonic acid	1199	460	1133	1008	689	977	1436	315	952	862	976	993	1017	1123	1127	531	754	1030	1042	856	831	1123	616	431	1192	1417	1027	930	642	534	824	710	621	234	915	920	740	985	697	627
taurine	2441	351	778	1665	1715	1724	1366	1917	1539	2065	2294	2092	814	827	867	858	3155	2369	3007	1206	346	3212	2128	595	2269	3773	810	1656	619	1160	2461	1593	2913	1073	1192	293	1819	2665	1018	514
tagatose	626	544	690	644	418	448	796	520	631	839	230	619	608	689	605	764	701	647	1172	47340	499	672	704	471	783	649	620	508	386	697	571	641	2023	56809	639	647	57018	46819	142435	1896
sucrose	149	116	44	96	114	89	397	217	171	224	91	144	150	70	34	119	986	151	108	302	162	131	233	183	150	166	89	85	83	537	180	130	96	1053	87	82	360	455	1056	86
succinic acid	680	655	561	584	631	700	571	543	588	334	938	860	655	824	731	704	942	973	861	645	543	941	732	908	363	642	617	508	583	275	651	728	945	728	573	1132	1131	580	719	1615
stearic acid	416094	289841	305484	328748	543437	430306	275494	274240	315025	256168	334982	325808	342710	333296	200877	298389	397088	386285	456945	389874	285123	338599	339499	369678	362188	310280	331612	318849	396070	470489	330930	309399	337244	396808	372691	247263	222189	230869	221235	204537
sorbitol	245	1098	751	910	777	178	3915	1030	1007	781	1565	4760	2161	2024	4129	2556	1067	1606	1181	1586	1369	1143	2325	890	1982	924	3338	3140	1303	1185	1728	1132	1096	1267	1059	2009	1598	1051	2614	1154
serine	18646	19920	24601	21815	18435	17001	22441	13557	19987	22896	9464	19493	14020	13118	19522	15407	14263	14308	9020	13532	21802	16976	14074	17610	16311	19414	13459	20314	14400	10619	11576	15595	13740	6019	21067	10627	11748	8007	11271	9333
ribose	2333	2460	2089	805	2104	1224	394	2161	2362	2794	2447	2091	2340	3111	2284	1433	2451	4541	1917	2985	1485	1846	3992	2498	3381	2684	2454	1406	2169	1658	3162	1683	2344	1810	2073	3107	3271	3215	2333	3765
ribonic acid	1245	1495	1012	2043	929	749	2337	1583	1084	1783	2199	1574	1617	2488	2749	1305	2332	2680	2377	3254	777	1824	1280	1048	1053	2428	2027	1995	1214	2585	2104	2259	2426	2932	1513	1797	3081	2304	4209	3364
pyruvic acid	72	57	49	123	36	42	95	84	89	74	100	69	72	65	55	122	66	82	123	69	80	32	41	105	67	110	116	93	140	86	81	34	125	36	66	60	125	65	23	77
proline	17813	31910	58328	40166	35156	40759	20249	51772	43998	27360	22220	47558	20923	31983	35248	20800	28625	11531	23993	22917	52614	37303	33134	17614	29088	32774	30160	30920	28346	14422	18004	27999	31573	11761	10481	24611	25644	20393	15395	13528
phytanic acid	444	592	505	453	195	351	409	266	445	508	319	594	315	357	345	334	279	240	134	353	234	532	334	185	271	182	418	276	283	370	309	428	263	171	231	170	207	294	198	303
phosphate	36155	34249	27525	25973	19693	20273	33318	22654	37362	24773	27380	23226	29536	18943	27059	30494	22273	27636	17089	29138	20727	25109	29844	26498	19704	27610	14403	24936	28056	18759	32033	18322	17166	26255	27259	18795	17496	14528	16926	25418
phenylethylamine	1763	1589	2284	1474	815	2261	2056	2944	2449	666	1309	1500	1205	1226	2062	628	1919	2372	1023	2084	2022	1092	1481	2293	2117	2729	3319	3781	1115	589	2527	2057	965	2531	1776	3125	2128	1029	1155	876
phenylalanine	12855	14646	20880	19527	16790	13633	15356	14222	17999	16722	10259	16811	12308	10796	13882	10395	15826	9791	11967	13968	21641	16760	12831	14628	13156	17407	15334	16237	12143	12490	18952	20144	17521	16331	20064	11409	10473	10114	10270	9148
phenaceturic acid	7812	8806	5797	7728	7082	6286	9682	9430	7796	9685	5304	7196	7122	3644	6424	3707	1386	1112	2118	4957	4450	6730	3531	4956	1923	4426	3293	3833	4654	3529	4482	7718	6339	5384	1997	1368	6779	1936	2330	2244
pentadecanoic acid	6997	6841	4752	4826	4654	5657	5421	6176	1617	5440	3848	4428	6823	6543	6407	8853	6573	8611	6232	11036	6198	4053	7217	4138	3032	6055	9841	7308	13845	1003	1489	8759	6151	7317	10935	10460	6130	17399	6969	8373
pelargonic acid	12605	9449	6394	10756	8597	8178	11576	11113	10719	10631	8972	9160	8298	6299	7290	10178	7875	10720	12788	12012	7600	8621	9727	10102	10889	8705	8751	8337	13031	10178	11080	10414	10077	11297	9728	6857	7913	6403	6682	6220
parabanic acid NIST	1276	821	873	1053	1198	1316	1068	1272	1049	1121	1366	1411	1033	1189	1170	1344	1262	1957	2063	1100	1176	1478	1378	1373	1488	2160	1392	1010	1315	1405	1376	1526	1218	1317	1598	1163	1312	896	972	1455
palmitoleic acid	352	520	216	236	151	486	170	146	167	109	681	373	318	295	348	377	1270	838	2464	1350	292	273	242	206	905	150	507	586	1600	443	495	710	279	641	1417	468	163	4801	98	238
palmitic acid	48931	37359	34358	38216	59822	52573	31276	33666	35904	31472	44077	37208	40533	38610	25262	34747	50227	51831	64786	57530	32756	40074	43338	42128	43821	34492	45285	39654	69231	57738	39155	41035	37590	50454	51094	45242	25698	69246	28478	25271
oxoproline	34467	38481	44781	30872	28732	30259	35404	33225	41878	42112	27431	33226	32978	30020	35882	24061	33377	35931	33159	43453	40939	32239	29771	32752	53704	39495	37506	46479	42561	33715	43741	35638	30364	37092	32266	29299	34736	27358	26562	28881
oxalic acid	38	135	184	145	122	108	124	156	148	120	107	407	94	104	283	95	183	326	427	182	146	356	96	169	152	126	207	234	172	224	203	213	127	182	320	153	118	166	83	66
ornithine	22423	14239	25949	31724	14828	21066	25545	28085	27212	26915	15114	31583	13775	9888	17446	16687	18404	11418	15488	12056	33264	24976	14023	15992	26107	32903	26960	24862	17977	16541	17022	30137	21743	12996	20180	15713	13740	16768	13991	4684
oleic acid	5180	6591	2349	1952	2188	4984	2468	3723	1697	2101	6225	3788	4794	1966	3001	3596	5484	6508	10305	10983	3630	2924	3456	2060	6839	1792	9468	5332	15301	4555	4905	5896	2173	5170	12254	10528	1865	21133	2978	1985
oleamide NIST	21626	199	320	202	422	139	406	1794	463	406	180	263	480	367	156	221	211	261	193	254	130	331	382	433	246	767	281	503	319	306	175	253	174	186	298	113	514	129	196	488
N-methylalanine	3861	3923	3883	3139	2519	4385	5078	4645	4094	3864	1585	5790	3596	1733	2479	2321	6187	5412	8388	7588	3389	3785	3059	2394	8330	10220	9611	10606	6807	8030	8230	4790	7417	8668	6199	6866	7018	5951	3143	4601
N-acetylglycine NIST	387	352	190	142	87	312	302	226	218	147	216	204	244	121	168	180	330	367	344	334	257	251	198	258	392	321	388	456	352	410	412	274	256	371	912	593	140	137	60	335
myristic acid	2954	2645	1172	2091	1708	2855	1094	2531	1453	1593	3622	2381	2950	1837	1921	2626	3793	4089	8303	6103	2152	1954	2300	1460	2542	1395	4936	2732	10521	3210	1251	3906	2434	3298	5758	6602	1198	15722	1920	1532
myo-inositol	11191	12455	12129	12422	13774	14865	8316	18410	11989	11379	16638	10536	11586	19077	16072	6831	10143	21999	12793	15974	11404	10585	13964	14479	14268	12556	18687	11764	14462	8837	11529	13938	18282	14562	10765	21266	21102	20911	22032	15611
methionine sulfoxide	1583	2223	3715	2920	1702	2550	1948	2571	2538	2767	1030	3177	1540	1774	1956	1747	1603	1095	917	1038	3172	3111	1376	1370	1547	2484	1893	1701	1176	1328	1268	1807	1908	1449	1647	1326	1304	1547	1390	657
methanolphosphate	410	399	355	409	207	406	302	496	815	335	639	504	428	261	442	447	239	373	285	567	668	609	500	421	420	253	334	411	303	315	720	574	263	446	346	287	342	339	229	243
mannose	11195	11618	11988	8229	7253	7633	12032	10274	10070	11098	14279	10607	12099	13494	13473	14308	20103	16079	18952	20507	11009	11622	15058	11159	21257	18782	16373	24530	17218	20660	15640	16182	18022	19295	18476	14760	20754	16716	27817	20150
mannitol	612	348	245	461	490	192	441	628	328	197	782	777	196	243	130	524	273	404	453	1334	380	555	262	263	346	584	427	327	235	358	321	362	492	1317	435	243	1113	1388	3889	345
malic acid	448	415	513	253	583	882	764	507	513	634	1088	529	1382	1111	713	892	680	738	693	2080	532	907	980	1165	312	699	559	443	402	738	550	630	264	1976	525	910	2951	2287	5512	1125
maleimide	3734	4638	2012	1215	2976	1411	3433	1721	2853	41029	1401	2883	15336	2391	7971	4852	2603	1622	14910	2099	1483	2049	4295	903	2832	3026	3487	4483	2063	2557	3343	2829	2653	2350	28470	2316	1586	2415	1319	2100
lyxose	360	488	417	536	403	286	626	450	482	581	392	412	454	318	385	419	389	244	481	489	335	360	339	401	437	426	85	432	516	411	387	539	418	612	310	300	484	403	3352	335
lyxitol	617	635	744	726	626	800	691	784	588	614	555	620	575	564	648	595	429	437	554	817	538	658	460	556	703	730	738	536	539	574	542	771	560	1006	504	197	771	754	820	489
lysine	15899	4420	11407	23561	26874	12037	15552	31517	12724	30959	7434	38804	5811	3507	20051	12138	10694	7721	9451	4201	15311	27223	5839	11360	9032	25694	17100	9526	5608	14301	10838	14390	19201	15116	15678	8190	12905	13745	10907	1194
linoleic acid	276	459	261	370	283	427	406	326	402	268	472	438	347	295	332	447	163	182	620	496	415	375	305	338	490	341	582	419	625	436	462	591	355	287	634	723	235	680	240	277
leucine	32924	49929	78728	60194	54190	63363	57254	66869	73603	51004	34837	68123	41081	41769	54479	41236	56871	36933	52215	44974	83453	73731	45030	37405	43713	79954	56770	61197	46961	57335	57189	63740	72266	42522	41294	51164	45831	46404	32531	33234
lauric acid	3753	3366	2780	5021	3948	4866	8903	5265	3525	3238	5226	8166	3762	5232	5684	8492	3570	4655	6416	5886	4241	3578	4084	3216	4880	3229	4232	2574	8787	9112	5142	3720	9879	3784	5445	6222	2312	9306	2273	3616
lactulose	249	362	417	1196	940	284	139	1531	671	1352	816	1579	302	1277	156	994	96	230	92	89	1173	569	401	211	85	105	109	60	89	137	121	146	106	121	82	118	207	128	64	298
lactitol	97	88	77	104	71	80	86	36	28	64	186	155	67	126	140	86	116	94	167	102	130	92	120	59	67	103	69	90	84	38	67	66	107	57	82	112	84	79	59	234
lactic acid	148043	202147	222610	167091	184173	233284	192782	159657	214981	219547	417711	183360	310377	484089	401423	353029	281897	388138	143269	132659	231679	285127	422067	475650	129130	133578	106661	124236	160477	135695	138678	106761	304886	90849	152884	470697	322661	266160	267983	518134
lactamide	225	268	262	188	276	401	265	289	307	340	299	233	325	784	781	419	495	450	264	197	289	394	599	572	220	233	179	156	327	149	257	82	474	229	246	655	425	387	343	1169
isothreonic acid	323	698	722	673	632	672	863	430	708	764	707	452	669	646	838	599	685	729	620	584	712	568	628	148	863	915	401	601	809	822	600	648	455	737	313	712	819	769	257	694
isopentadecanoic acid	3550	2458	1644	2277	1163	2077	1700	2590	1700	2704	3496	8629	2498	1673	2384	2778	1946	2782	2771	5783	2890	6654	2845	1441	2591	2227	3415	1093	5385	2135	2065	2287	2022	4413	571	3274	3664	7279	7784	1871
isomaltose	121	389	658	216	109	199	643	322	439	170	690	279	203	448	469	347	430	276	896	755	202	350	189	257	629	674	448	738	367	305	563	232	232	229	278	216	269	302	395	745
isoleucine	28448	36518	56839	38279	35355	35615	48457	43893	46281	37349	19172	41295	27916	26114	38575	26883	38040	31818	33211	33494	50774	44398	27506	32691	33736	60309	41103	42132	28124	37549	46294	42627	46281	41136	40126	35819	32692	32182	27601	21099
isohexonic acid	406	487	135	580	200	352	857	442	434	457	342	380	418	665	570	1211	735	683	1026	673	342	479	528	108	460	545	422	255	640	198	523	527	461	543	507	415	646	75	771	1045
isoheptadecanoic acid NIST	1524	1629	798	867	624	1271	349	1147	648	788	1466	2614	1369	782	813	1201	981	1259	1990	2098	1207	2110	1048	578	515	712	2099	1158	2960	1513	1625	1436	919	1372	2382	1563	677	2820	707	771
isocitric acid	917	861	609	797	532	689	712	736	530	609	749	682	806	540	563	615	445	510	424	558	729	765	572	614	657	729	695	616	650	527	401	585	406	515	552	465	576	454	288	310
inosine	56	605	41	558	955	30	48	30	378	68	16	30	53	36	16	35	479	505	375	34	32	32	154	25	57	965	78	1866	153	1730	1202	1706	1900	576	35	47	302	246	228	45
hypoxanthine	56	146	178	369	457	31	53	62	134	64	19	59	59	223	228	20	359	850	549	79	14	30	363	29	71	393	42	172	342	217	802	351	908	294	30	172	301	601	1105	149
hydroxylamine	7915	1005	1653	4702	7141	3372	2815	6459	8708	9925	5106	9435	2197	1183	4247	5382	5195	10667	20044	5501	3652	9419	3868	6016	4924	9423	7010	6312	5107	15244	10895	9287	6759	10096	10204	3050	4838	5117	2664	521
hydrocinnamic acid	3477	3090	5082	5302	3329	3407	4658	4122	3623	5314	930	1824	2874	1212	2737	2261	6410	3372	1575	2225	2595	1868	954	1485	9169	8882	9332	5417	5241	5218	9816	5468	3306	6872	3266	1079	5335	563	3811	6245
histidine	4722	3263	5772	11248	6473	4239	7028	5681	1778	9154	1944	8284	4293	1744	4650	3198	3403	1736	1849	531	2853	6423	1423	1512	3398	5651	5118	2301	2423	3464	1132	5157	5482	3845	5997	1496	4164	3109	4441	467
hippuric acid	12410	11229	10010	12192	11297	8642	12808	10864	10055	12207	2834	12408	9574	3353	7108	3798	13835	10656	12043	21147	8922	6740	2449	5837	20592	20280	19435	13063	18840	16613	19226	25586	13659	18565	14609	9960	19218	11881	21820	9541
hexuronic acid	1435	1963	1539	1672	1222	1080	1488	1241	923	1355	1575	1465	1360	757	1223	1023	906	976	1099	1689	1143	922	959	978	1692	1152	1606	1060	1123	1438	1487	1823	1075	927	1099	966	1186	1496	842	1229
hexitol	973	524	1057	904	1270	1403	771	1695	431	1369	1041	981	1009	1889	1205	797	1308	1708	995	1535	1315	1556	1283	1455	1066	742	1617	1330	1097	692	1101	139	1826	1560	1130	1570	1619	2526	1485	1162
heptadecanoic acid	6902	5255	3481	4319	4402	5878	4060	5215	3410	3662	5448	4740	5999	2586	3371	4864	4602	6839	7973	9838	4609	4036	4900	3739	6247	3645	8308	5025	12392	6495	6800	6801	4203	5507	10118	7534	2975	9257	3217	3218
glycolic acid	1196	1067	1155	1350	821	1314	1538	1176	904	1502	149	1340	1109	1005	1145	916	1352	1606	1507	1721	873	1189	834	1274	998	1421	1107	727	1323	1562	1243	864	1284	2061	1454	1262	1632	1605	1956	1131
glycine	31409	89698	81651	46609	22260	55367	67905	40080	25365	32768	27192	30543	73490	49806	31571	31379	42112	32044	26014	49465	55434	21194	50287	27247	48882	29823	52303	61846	65986	19925	38567	32162	30758	32409	40217	50141	32241	19355	28700	36173
glycerol-alpha-phosphate	445	449	506	445	297	208	125	613	382	453	490	139	293	170	276	138	201	272	255	302	346	327	229	208	246	356	273	194	244	184	206	231	167	132	224	132	174	69	107	104
glycerol-3-galactoside	572	450	319	230	322	314	277	370	253	338	2048	349	472	482	495	651	1018	589	2507	1419	439	539	433	437	811	281	669	502	213	378	511	505	372	596	1107	1107	384	2434	706	914
glycerol	10541	10371	7717	6238	6569	10025	7288	10585	8903	9289	24674	7679	3333	8884	9441	12396	16406	12753	28023	25892	10047	11434	14277	10543	12958	6862	18541	9295	36901	13361	14188	13138	13311	18840	25599	22672	9196	32975	12483	13669
glyceric acid	2475	2027	2564	2641	2625	2314	3531	2449	2843	2438	2408	2048	1806	2234	2358	1622	3123	2377	1354	2688	2151	3125	2134	2562	1851	3900	2178	2496	2562	2092	2203	2202	2149	3127	1999	2891	2523	3471	3200	1599
glutamine	18689	12293	13927	18967	14574	12186	17559	27472	9794	23054	8921	24317	11359	5976	12112	11719	13558	8417	17412	7011	9891	19309	8262	5741	6775	25395	25705	11308	11475	18900	9104	13136	10643	14857	14754	7134	14123	10859	10010	3112
glutamic acid	6935	10413	13889	7821	8184	11825	13974	12532	12480	10504	8063	9311	8484	8972	9644	9140	12776	11394	7923	7556	12315	10776	6762	8139	11305	17450	14810	17118	10541	9959	9895	10615	7230	11110	10698	14272	7837	9509	7073	7355
glucose	118514	142914	127887	117853	76293	75966	128454	106145	91745	120441	212918	101888	126116	231704	184921	198883	172754	171146	215596	181564	101527	122551	165533	108215	187658	148544	152318	184296	148266	145442	128485	155590	140607	144591	147481	172865	203945	245465	217308	315633
gluconic acid	436	510	96	635	200	324	878	446	170	494	420	404	418	734	600	1305	760	358	1056	721	130	342	525	136	292	287	63	237	677	736	533	297	354	603	341	276	733	321	732	1109
galactonic acid	306	434	304	298	173	304	673	376	401	376	735	256	340	335	515	952	635	610	896	557	275	344	99	249	392	491	503	393	523	651	448	439	400	506	383	366	580	534	651	891
fumaric acid	298	376	355	306	291	473	398	404	417	478	445	337	753	554	567	447	473	477	361	509	356	418	504	553	334	412	413	444	408	441	501	409	411	527	492	548	690	374	377	320
fructose	348	409	392	461	282	253	518	442	400	156	616	284	424	414	480	553	431	613	712	49452	345	503	427	301	521	431	422	446	601	559	441	398	931	40367	110	456	40721	32004	148763	1495
erythritol	623	705	594	603	601	544	623	598	477	280	742	581	648	472	372	585	460	453	712	894	678	531	632	253	675	643	717	559	601	614	760	878	668	644	713	484	978	628	1074	572
docosahexaenoic acid	443	357	401	251	229	374	269	357	321	357	450	378	461	309	367	424	515	581	549	707	380	401	317	234	909	432	762	621	665	463	476	543	448	508	571	183	287	915	168	346
dehydroabietic acid	1066	735	596	979	836	652	1111	1011	1186	972	848	842	773	461	613	1029	943	996	1328	1140	718	881	787	821	844	943	1021	843	658	1071	1059	1196	1045	892	935	536	789	592	741	389
creatinine	36631	58307	61299	50093	36746	49514	59221	60680	31967	43571	37640	37454	46457	33121	30839	39504	31809	19709	27809	32924	48097	37243	31442	28690	51904	36157	45805	37987	30711	36038	17483	53050	42831	32921	32894	31542	27697	24848	25101	21779
citrulline	2010	2122	2379	2409	1149	1721	2863	1830	2067	2428	1216	3694	1654	930	1381	1697	1619	1009	1797	1232	1948	2905	1060	1109	2717	2798	2198	1993	1519	3543	1820	2890	1885	1557	1429	1115	1327	1836	1488	553
citric acid	52059	51314	36824	44641	39159	37814	47309	44105	39805	36489	40939	39215	44284	29739	40939	36395	30131	30017	27196	35135	44559	40024	33806	27822	43868	45501	44752	36491	40576	35363	22641	38229	19266	32878	30287	24703	33407	28221	27050	11671
citramalic acid	594	459	357	570	608	999	453	387	401	680	2470	422	1059	2357	1856	1455	824	924	356	522	788	829	1613	1701	469	212	275	340	433	600	509	513	1101	632	601	1145	1818	1183	1018	2061
cholic acid	466	328	272	979	253	305	363	273	519	652	222	212	172	82	297	459	660	474	710	762	725	449	110	101	389	721	759	397	833	1516	730	910	676	458	386	979	314	824	141	704
cholesterol	140287	122302	95979	126451	80920	114072	132437	144123	160736	102497	148382	107452	119014	90576	106746	135126	105695	108261	85614	149547	110480	130110	91378	67391	172130	136617	181743	158907	123629	145515	174719	154675	112338	125338	112696	104342	113595	132575	90380	167329
caprylic acid	1128	866	679	1039	965	817	1151	1075	978	1245	1093	1086	797	661	1146	1186	931	1135	1802	1091	679	956	988	861	901	1134	1096	793	1186	1301	1463	1074	944	996	975	775	869	795	706	587
capric acid	554	295	429	550	365	581	425	774	848	701	434	674	436	395	464	633	597	640	531	787	621	587	359	445	433	224	351	332	926	673	539	702	546	653	666	359	246	780	333	253
butane-2,3-diol NIST	1439	2339	3566	1153	428	1199	1150	1131	844	1205	845	156	915	1895	1309	1211	1665	1374	335	1672	612	381	1473	1613	928	881	1557	722	1327	1523	3913	824	1044	3081	1598	883	1588	242	1229	1506
benzylalcohol	5200	3297	3282	4548	4319	6498	3707	8492	11559	7141	3341	5259	3332	1889	4063	2329	2613	2614	4153	7144	10254	4550	1674	5297	4847	5211	4686	5204	6063	9437	9084	12840	3055	11170	2470	2059	5836	1702	2401	766
benzoic acid	3786	2739	1185	2907	3596	3418	3488	4103	3484	3804	3116	2982	2663	2023	3079	3878	3703	3144	5707	3263	2253	2295	3404	3172	2039	3170	2927	2846	4007	3069	2517	2326	3586	3825	4217	1219	2381	1940	1960	2331
behenic acid	1142	754	881	828	1252	975	877	836	966	858	891	840	940	727	614	887	780	992	2075	1039	726	781	818	877	875	876	818	935	928	1362	1185	983	925	1103	910	494	977	781	2225	664
aspartic acid	385	847	758	673	455	867	1099	984	1139	1468	250	681	285	586	296	475	390	528	299	425	817	610	366	306	484	2079	968	1437	1234	1416	345	474	300	521	573	435	340	692	326	207
asparagine	2946	4052	2858	3445	1864	2137	2992	2781	1924	1763	2218	1940	3174	888	1741	1672	1210	589	10458	1543	2314	1484	1547	1262	2088	1919	3253	1231	1877	1984	2203	2956	1595	1413	1781	1709	2128	1678	976	1398
arachidonic acid	1099	998	1259	993	1144	1191	902	701	1087	1144	1358	1237	1302	1153	1128	798	1695	1120	1985	1342	849	928	656	889	2020	1492	1708	2205	2247	1452	2044	1962	1941	850	1562	2047	1115	3164	1409	1452
arachidic acid	3165	1637	1335	2338	3617	2671	1745	2054	1120	1720	1784	1904	1884	2046	1291	1850	2599	2409	3761	2253	1952	2185	2095	2237	2375	2235	2126	1971	2389	3340	2594	2265	2575	2450	2202	1282	1599	1166	957	1223
arabitol	687	635	744	726	626	752	691	784	588	614	555	620	575	564	648	619	429	437	123	861	580	620	52	556	703	637	707	509	539	574	542	771	588	959	533	405	771	754	1085	489
aminomalonate	2407	307	593	528	1361	1553	705	1445	1024	1956	827	2322	957	328	2012	412	1391	2158	818	1055	1207	1757	1033	1202	1532	1501	1529	1800	1582	912	1428	660	1054	152	2693	946	1174	250	134	208
alpha-aminoadipic acid	173	107	82	200	119	272	302	260	248	148	182	120	162	241	164	172	71	112	113	107	181	199	97	199	154	296	163	211	88	187	118	135	232	132	104	169	115	190	111	94
allantoic acid	448	1053	1661	2462	2110	1053	2810	752	538	1508	1360	1759	647	550	1197	181	1432	506	259	1272	1023	234	716	318	3075	1286	1142	1301	1424	174	1490	540	2348	1342	1916	1070	356	1027	646	285
alanine	72542	106698	117138	89153	94445	91673	91267	88041	98971	77712	88938	96359	92371	113981	126481	82684	98272	83635	89170	117573	110953	12221	110614	110247	103679	132245	98436	125240	88457	101979	122589	104846	144585	99604	83776	128297	112633	105570	110076	110566
acetophenone NIST	2146	1761	1446	2050	1590	1345	2502	1681	2086	2294	1371	1849	1544	1425	862	2612	1524	1774	2948	2044	1103	1629	1314	1617	1214	1917	1898	2075	1560	2165	2281	2263	1637	1698	1955	968	1526	1222	1291	1259
5-methoxytryptamine	39	164	31	139	86	136	113	55	22	177	121	346	78	436	712	57	1044	2161	99	1101	78	163	169	61	976	1043	54	81	157	4144	282	760	156	1096	1251	67	635	583	408	249
4',5-dihydroxy-7-glucosyloxyflavanone	309	366	612	223	110	240	644	307	354	436	833	351	201	459	792	485	494	221	979	665	300	372	218	255	658	748	451	679	330	421	634	279	241	321	428	352	295	478	722	869
3-hydroxybutyric acid	35410	41342	32059	13733	17044	37970	30425	35377	22599	30668	18727	31405	28951	8918	14809	13547	45787	40333	48829	49666	18984	24719	21647	23232	30192	32648	51779	43091	60899	75814	90623	42520	33774	63576	59765	39575	19625	46419	15060	12528
2-hydroxyglutaric acid	274	405	209	200	180	119	311	139	230	246	237	278	60	303	346	309	200	230	241	245	160	156	403	189	220	396	248	203	216	402	244	170	387	302	266	255	340	178	257	228
2-hydroxybutanoic acid	4992	4417	4767	3115	2796	7000	3792	3964	3295	3525	6259	5327	9216	8591	6062	7028	6372	6822	9267	6015	3914	4733	5592	6329	7085	4681	7678	6516	6453	7126	8359	4362	7467	7732	6450	6809	5644	6992	2520	9247
1-methylgalactose NIST	439	413	517	320	263	398	513	344	292	289	428	1293	535	521	1016	724	303	466	432	522	501	333	660	331	523	351	894	675	631	419	526	361	429	190	391	618	351	505	763	646
1,5-anhydroglucitol	1046	483	1241	2058	1632	1898	2294	874	1979	1003	1456	1035	1152	239	1919	947	1628	1068	1490	1908	1542	1562	1184	2142	1324	2531	1098	2512	981	455	1301	2545	1939	2054	1457	1916	1961	1845	1002	882
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	PubChem	KEGG
xylose	135191	C00181
xylitol	6912	C00379
xanthine	1188	C00385
valine	6287	C00183
uridine	15047	C02067
uric acid	1175	C00366
urea	1176	C00086
uracil	1174	C00106
tyrosine	6057	C00082
tryptophan	6305	C00078
trehalose
trans-4-hydroxyproline	5810	C01157
tocopherol alpha-	638015	C00376
thymidine	5789	C00214
threonine	6288	C00188
threonic acid	5460407	C01620
taurine	1123	C00245
tagatose	439312	C00795
sucrose	5988	C00089
succinic acid	1110	C00042
stearic acid	5281	C01530
sorbitol	5780	C00794
serine	5951	C00065
ribose	5779	C00121
ribonic acid	5460677	C01685
pyruvic acid	1060	C00022
proline	145742	C00148
phytanic acid
phosphate	1004	C00009
phenylethylamine	1001	C05332
phenylalanine	6140	C00079
phenaceturic acid	68144	C05598
pentadecanoic acid	13849	C16537
pelargonic acid	8158	C01601
parabanic acid NIST	67126	C00802
palmitoleic acid	445638	C08362
palmitic acid	985	C00249
oxoproline	7405	C01879
oxalic acid	971	C00209
ornithine	6262	C00077
oleic acid	445639	C00712
oleamide NIST	5283387	C19670
N-methylalanine		C02721
N-acetylglycine NIST	10972
myristic acid	11005	C06424
myo-inositol	892	C00137
methionine sulfoxide
methanolphosphate	13130
mannose	18950	C00159
mannitol	6251	C00392
malic acid	525	C00711
maleimide	10935	C07272
lyxose	439240	C00476
lyxitol	439255	C00532
lysine	5962	C00047
linoleic acid	5280450	C01595
leucine	6106	C00123
lauric acid	3893	C02679
lactulose	11333	C07064
lactitol	157355	C13542
lactic acid	612	C01432
lactamide	94220
isothreonic acid	151152	C00639
isopentadecanoic acid
isomaltose	439193	C00252
isoleucine	6306	C00407
isohexonic acid
isoheptadecanoic acid NIST	164860
isocitric acid	5318532	C00451
inosine	6021	C00294
hypoxanthine	790	C00262
hydroxylamine	787	C00192
hydrocinnamic acid
histidine	6274	C00135
hippuric acid	464	C01586
hexuronic acid	152867
hexitol	453	C00392
heptadecanoic acid	10465
glycolic acid	757	C00160
glycine	750	C00037
glycerol-alpha-phosphate	754	C03189
glycerol-3-galactoside	16048618	C05401
glycerol
glyceric acid	439194	C00258
glutamine	5961	C00064
glutamic acid	33032	C00025
glucose	64689	C00221
gluconic acid	6857417	C00800
galactonic acid	128869	C00880
fumaric acid	444972	C00122
fructose	439709	C02336
erythritol	222285	C00503
docosahexaenoic acid
dehydroabietic acid	94391	C12078
creatinine	588	C00791
citrulline	9750	C00327
citric acid	311	C00158
citramalic acid	1081	C00815
cholic acid	221493	C05463
cholesterol	5997	C00187
caprylic acid	379	C06423
capric acid	2969	C01571
butane-2,3-diol NIST	262	C03046
benzylalcohol	2879	C01468
benzoic acid	243	C00180
behenic acid	8215	C08281
aspartic acid	5960	C00049
asparagine	6267	C00152
arachidonic acid	444899	C00219
arachidic acid	10467	C06425
arabitol	94154	C01904
aminomalonate	100714	C00872
alpha-aminoadipic acid
allantoic acid
alanine	5950	C00041
acetophenone NIST	7410	C07113
5-methoxytryptamine	1833	C05659
4',5-dihydroxy-7-glucosyloxyflavanone	92794	C09099
3-hydroxybutyric acid	92135	C01089
2-hydroxyglutaric acid	43	C02630
2-hydroxybutanoic acid	440864	C05984
1-methylgalactose NIST	2108
1,5-anhydroglucitol	64960	C07326
METABOLITES_END
#END